Mercurial > repos > chemteam > tleap
changeset 0:3de1359b86cc draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
| author | chemteam |
|---|---|
| date | Thu, 27 Jan 2022 17:17:54 +0000 |
| parents | |
| children | |
| files | macros.xml parmconv.py template_mmpbsa_mmgbsa.j2 template_parmconv.j2 test-data/1err_desolvated_mini.nc test-data/JZ4.mol2 test-data/LigA.mol2 test-data/LigA.pdb test-data/LigA_output.mol2 test-data/LigA_output.pdb test-data/LigA_output.top test-data/LigA_output.txt test-data/LigA_prmchk.mol2 test-data/ZAFF.frcmod test-data/ZAFF.prep test-data/base_GMX.gro test-data/base_GMX.itp test-data/cid1.inpcrd test-data/cid1.prmtop test-data/complex.prmtop test-data/leap_testfile.txt test-data/ligand.prmtop test-data/receptor.prmtop test-data/sarscov2_helicase_ZincBindingDomain.pdb test-data/solv_ions.gro test-data/topol_solv.top tleap.xml |
| diffstat | 27 files changed, 103781 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,582 @@ +<macros> + <token name="@TOOL_VERSION@">21.10</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">ambertools</requirement> + <yield/> + </requirements> + </xml> + <xml name="builtin_amberfiles"> + <param name="arg_filename" type="select" label="File"> + <option value="epASN.prepin">epASN.prepin</option> + <option value="epACE.prepin">epACE.prepin</option> + <option value="GLYCAM_06j-1.prep">GLYCAM_06j-1.prep</option> + <option value="toyrna.in">toyrna.in</option> + <option value="epTRP.prepin">epTRP.prepin</option> + <option value="epSER.prepin">epSER.prepin</option> + <option value="epALA.prepin">epALA.prepin</option> + <option value="epASP.prepin">epASP.prepin</option> + <option value="amino12.in">amino12.in</option> + <option value="amino10.in">amino10.in</option> + <option value="epPHE.prepin">epPHE.prepin</option> + <option value="uni_amino03.in">uni_amino03.in</option> + <option value="aminoct12.in">aminoct12.in</option> + <option value="epTHR.prepin">epTHR.prepin</option> + <option value="uni_aminoct03.in">uni_aminoct03.in</option> + <option value="epNME.prepin">epNME.prepin</option> + <option value="chcl3.in">chcl3.in</option> + <option value="all_aminont03.in">all_aminont03.in</option> + <option value="epTYR.prepin">epTYR.prepin</option> + <option value="epVAL.prepin">epVAL.prepin</option> + <option value="epGLU.prepin">epGLU.prepin</option> + <option value="meoh.in">meoh.in</option> + <option value="all_aminoct03.in">all_aminoct03.in</option> + <option value="epHID.prepin">epHID.prepin</option> + <option value="all_amino03.in">all_amino03.in</option> + <option value="aminont10.in">aminont10.in</option> + <option value="epLEU.prepin">epLEU.prepin</option> + <option value="GLYCAM_lipids_06h.prep">GLYCAM_lipids_06h.prep</option> + <option value="GLYCAM_06EPb.prep">GLYCAM_06EPb.prep</option> + 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+ <option value="oldff/all_aminont02EP.lib">oldff/all_aminont02EP.lib</option> + <option value="oldff/GLYCAM_amino_06j_10.lib">oldff/GLYCAM_amino_06j_10.lib</option> + <option value="oldff/all_amino02EP.lib">oldff/all_amino02EP.lib</option> + <option value="validate_torsions.py">validate_torsions.py</option> + <option value="frcmod.spcfw">frcmod.spcfw</option> + <option value="frcmod.ff99SP">frcmod.ff99SP</option> + <option value="frcmod.tip4pfb">frcmod.tip4pfb</option> + <option value="frcmod.ROC-RNA">frcmod.ROC-RNA</option> + <option value="frcmod.constph">frcmod.constph</option> + <option value="frcmod.ionsjc_spce">frcmod.ionsjc_spce</option> + <option value="frcmod.ions234lm_hfe_tip4pew">frcmod.ions234lm_hfe_tip4pew</option> + <option value="frcmod.shaw">frcmod.shaw</option> + <option value="frcmod.nma">frcmod.nma</option> + <option value="frcmod.ions1lm_iod">frcmod.ions1lm_iod</option> + <option value="parm91X.ua.dat">parm91X.ua.dat</option> + <option value="frcmod.ionsjc_tip3p">frcmod.ionsjc_tip3p</option> + <option value="frcmod.ions234lm_iod_tip3p">frcmod.ions234lm_iod_tip3p</option> + <option value="frcmod.ff12SB">frcmod.ff12SB</option> + <option value="frcmod.conste">frcmod.conste</option> + <option value="lj_1264_pol.dat">lj_1264_pol.dat</option> + <option value="frcmod.ions234lm_126_tip4pew">frcmod.ions234lm_126_tip4pew</option> + <option value="frcmod.fb15">frcmod.fb15</option> + <option value="frcmod.ionslm_126_fb3">frcmod.ionslm_126_fb3</option> + <option value="frcmod.phosaa19SB">frcmod.phosaa19SB</option> + <option value="frcmod.ff02pol.r1">frcmod.ff02pol.r1</option> + <option value="frcmod.ions1lm_1264_tip4pew">frcmod.ions1lm_1264_tip4pew</option> + <option value="frcmod.ff99SB">frcmod.ff99SB</option> + <option value="frcmod.tip3pfb">frcmod.tip3pfb</option> + <option value="frcmod.tip3p">frcmod.tip3p</option> + <option value="frcmod.meoh">frcmod.meoh</option> + <option value="GLYCAM_06EPb.dat">GLYCAM_06EPb.dat</option> + <option value="nucgen.dat">nucgen.dat</option> + <option value="frcmod.tip3pf">frcmod.tip3pf</option> + <option value="frcmod.opc">frcmod.opc</option> + <option value="frcmod.ff19SB_XXX">frcmod.ff19SB_XXX</option> + <option value="frcmod.tip4pew">frcmod.tip4pew</option> + <option value="frcmod.ff99SB14">frcmod.ff99SB14</option> + <option value="frcmod.pol3">frcmod.pol3</option> + <option value="frcmod.ff19SB">frcmod.ff19SB</option> + <option value="frcmod.ions234lm_hfe_spce">frcmod.ions234lm_hfe_spce</option> + <option value="frcmod.ionslm_iod_fb3">frcmod.ionslm_iod_fb3</option> + <option value="toyrna.dat">toyrna.dat</option> + <option value="frcmod.parmbsc0">frcmod.parmbsc0</option> + <option value="frcmod.ff14SB">frcmod.ff14SB</option> + <option value="frcmod.tip4pd">frcmod.tip4pd</option> + <option value="frcmod.ff03ua">frcmod.ff03ua</option> + <option value="frcmod.ionslm_hfe_opc3">frcmod.ionslm_hfe_opc3</option> + <option value="opls_parm.dat">opls_parm.dat</option> + <option value="frcmod.ionslm_hfe_fb3">frcmod.ionslm_hfe_fb3</option> + <option value="frcmod.ff99SBnmr">frcmod.ff99SBnmr</option> + <option value="frcmod.ions1lm_1264_tip3p">frcmod.ions1lm_1264_tip3p</option> + <option value="frcmod.opc3">frcmod.opc3</option> + <option value="frcmod.urea">frcmod.urea</option> + <option value="frcmod.phosaa10">frcmod.phosaa10</option> + <option value="parmAM1.dat">parmAM1.dat</option> + <option value="frcmod.ROC-RNA_const">frcmod.ROC-RNA_const</option> + <option value="frcmod.ionslm_hfe_opc">frcmod.ionslm_hfe_opc</option> + <option value="frcmod.parmbsc1">frcmod.parmbsc1</option> + <option value="parm91.dat">parm91.dat</option> + <option value="frcmod.tip5p">frcmod.tip5p</option> + <option value="frcmod.ionslm_126_opc">frcmod.ionslm_126_opc</option> + <option value="parm10.dat">parm10.dat</option> + <option value="parm19ipq.dat">parm19ipq.dat</option> + <option value="amberdyes.dat">amberdyes.dat</option> + <option value="lipid17.dat">lipid17.dat</option> + <option value="frcmod.ionslm_iod_opc3">frcmod.ionslm_iod_opc3</option> + <option value="frcmod.ions234lm_1264_tip4pew">frcmod.ions234lm_1264_tip4pew</option> + <option value="frcmod.chcl3">frcmod.chcl3</option> + <option value="frcmod.parmCHI_YIL">frcmod.parmCHI_YIL</option> + <option value="frcmod.ionslm_1264_fb3">frcmod.ionslm_1264_fb3</option> + <option value="frcmod.ions1lm_126_spce">frcmod.ions1lm_126_spce</option> + <option value="GLYCAM_06j.dat">GLYCAM_06j.dat</option> + <option value="frcmod.ff15ipq-m">frcmod.ff15ipq-m</option> + <option value="parm99EP.dat">parm99EP.dat</option> + <option value="parm94.dat">parm94.dat</option> + <option value="parm98.dat">parm98.dat</option> + <option value="frcmod.dc4">frcmod.dc4</option> + <option value="frcmod.spce">frcmod.spce</option> + <option value="frcmod.phosaa14SB">frcmod.phosaa14SB</option> + <option value="music.dat">music.dat</option> + <option value="parm15ipq_10.3.dat">parm15ipq_10.3.dat</option> + <option value="frcmod.ions234lm_126_spce">frcmod.ions234lm_126_spce</option> + <option value="frcmod.ions_charmm22">frcmod.ions_charmm22</option> + <option value="frcmod.spceb">frcmod.spceb</option> + <option value="frcmod.ionslm_iod_fb4">frcmod.ionslm_iod_fb4</option> + <option value="frcmod.ionslm_126_fb4">frcmod.ionslm_126_fb4</option> + <option value="frcmod.chiOL4">frcmod.chiOL4</option> + <option value="gaff.dat">gaff.dat</option> + <option value="lipid11.dat">lipid11.dat</option> + <option value="all_modrna08.frcmod">all_modrna08.frcmod</option> + <option value="frcmod.ions1lm_1264_spce">frcmod.ions1lm_1264_spce</option> + <option value="frcmod.ions234lm_1264_tip3p">frcmod.ions234lm_1264_tip3p</option> + <option value="frcmod.ff99SBildn">frcmod.ff99SBildn</option> + <option value="frcmod.ions1lm_126_tip3p">frcmod.ions1lm_126_tip3p</option> + <option value="frcmod.ff14SBmodAA">frcmod.ff14SBmodAA</option> + <option value="parm14ipq.dat">parm14ipq.dat</option> + <option value="gaff2.dat">gaff2.dat</option> + <option value="frcmod.ions234lm_1264_spce">frcmod.ions234lm_1264_spce</option> + <option value="frcmod.ionslm_1264_fb4">frcmod.ionslm_1264_fb4</option> + <option value="frcmod.ions234lm_iod_tip4pew">frcmod.ions234lm_iod_tip4pew</option> + <option value="frcmod.ionsff99_tip3p">frcmod.ionsff99_tip3p</option> + <option value="frcmod.vdWall">frcmod.vdWall</option> + <option value="frcmod.ions234lm_126_tip3p">frcmod.ions234lm_126_tip3p</option> + <option value="frcmod.parmbsc0_ezOL1">frcmod.parmbsc0_ezOL1</option> + <option value="frcmod.ionslm_126_opc3">frcmod.ionslm_126_opc3</option> + <option value="parm99.dat">parm99.dat</option> + <option value="frcmod.ff03">frcmod.ff03</option> + <option value="parmPM3.dat">parmPM3.dat</option> + <option value="parm96.dat">parm96.dat</option> + <option value="lipid14.dat">lipid14.dat</option> + <option value="frcmod.ionslm_1264_opc">frcmod.ionslm_1264_opc</option> + <option value="parm91X.dat">parm91X.dat</option> + <option value="frcmod.DNA.OL15">frcmod.DNA.OL15</option> + <option value="frcmod.ions1lm_126_tip4pew">frcmod.ions1lm_126_tip4pew</option> + <option value="parm19.dat">parm19.dat</option> + <option value="frcmod.ionsjc_tip4pew">frcmod.ionsjc_tip4pew</option> + <option value="frcmod.ionslm_hfe_fb4">frcmod.ionslm_hfe_fb4</option> + <option value="frcmod.ff99bsc0CG">frcmod.ff99bsc0CG</option> + <option value="frcmod.tip4p">frcmod.tip4p</option> + <option value="GLYCAM_06h.dat">GLYCAM_06h.dat</option> + <option value="frcmod.ions234lm_iod_spce">frcmod.ions234lm_iod_spce</option> + <option value="frcmod.ff19SBmodAA">frcmod.ff19SBmodAA</option> + <option value="frcmod.protonated_nucleic">frcmod.protonated_nucleic</option> + <option value="frcmod.RNA.LJbb">frcmod.RNA.LJbb</option> + <option value="opls.info">opls.info</option> + <option value="frcmod.phmd">frcmod.phmd</option> + <option value="frcmod.ionslm_1264_opc3">frcmod.ionslm_1264_opc3</option> + <option value="frcmod.ions234lm_hfe_tip3p">frcmod.ions234lm_hfe_tip3p</option> + <option value="frcmod.ionslm_iod_opc">frcmod.ionslm_iod_opc</option> + <option value="frcmod.qspcfw">frcmod.qspcfw</option> + <option value="frcmod.xFPchromophores">frcmod.xFPchromophores</option> + <option value="__pycache__/validate_torsions.cpython-39.pyc">__pycache__/validate_torsions.cpython-39.pyc</option> + <option value="leaprc.phosaa10">leaprc.phosaa10</option> + <option value="leaprc.protein.ff15ipq">leaprc.protein.ff15ipq</option> + <option value="leaprc.phosaa19SB">leaprc.phosaa19SB</option> + <option value="leaprc.protein.ff14SB">leaprc.protein.ff14SB</option> + <option value="leaprc.water.fb4">leaprc.water.fb4</option> + <option value="leaprc.protein.ff19SB_modAA">leaprc.protein.ff19SB_modAA</option> + <option value="leaprc.DNA.bsc1">leaprc.DNA.bsc1</option> + <option value="leaprc.GLYCAM_06EPb">leaprc.GLYCAM_06EPb</option> + <option value="leaprc.amberdyes">leaprc.amberdyes</option> + <option value="leaprc.protein.ff15ipq-vac">leaprc.protein.ff15ipq-vac</option> + <option value="leaprc.mimetic.ff15ipq">leaprc.mimetic.ff15ipq</option> + <option value="leaprc.protein.ff03ua">leaprc.protein.ff03ua</option> + <option value="leaprc.gaff2">leaprc.gaff2</option> + <option value="leaprc.gaff">leaprc.gaff</option> + <option value="leaprc.water.tip3p">leaprc.water.tip3p</option> + <option value="leaprc.protein.fb15">leaprc.protein.fb15</option> + <option value="leaprc.RNA.YIL">leaprc.RNA.YIL</option> + <option value="leaprc.water.tip4pd">leaprc.water.tip4pd</option> + <option value="leaprc.lipid17">leaprc.lipid17</option> + <option value="leaprc.water.tip4pew">leaprc.water.tip4pew</option> + <option value="leaprc.phosaa14SB">leaprc.phosaa14SB</option> + <option value="leaprc.lipid14">leaprc.lipid14</option> + <option value="leaprc.DNA.OL15">leaprc.DNA.OL15</option> + <option value="leaprc.constph">leaprc.constph</option> + <option value="leaprc.water.fb3">leaprc.water.fb3</option> + <option value="leaprc.water.spce">leaprc.water.spce</option> + <option value="leaprc.protein.ff19ipq">leaprc.protein.ff19ipq</option> + <option value="leaprc.protein.ff14SB_modAA">leaprc.protein.ff14SB_modAA</option> + <option value="leaprc.water.spceb">leaprc.water.spceb</option> + <option value="leaprc.ffAM1">leaprc.ffAM1</option> + <option value="leaprc.ffPM3">leaprc.ffPM3</option> + <option value="leaprc.music">leaprc.music</option> + <option value="leaprc.RNA.OL3">leaprc.RNA.OL3</option> + <option value="leaprc.conste">leaprc.conste</option> + <option value="leaprc.RNA.Shaw">leaprc.RNA.Shaw</option> + <option value="leaprc.RNA.LJbb">leaprc.RNA.LJbb</option> + <option value="leaprc.modrna08">leaprc.modrna08</option> + <option value="leaprc.GLYCAM_06j-1">leaprc.GLYCAM_06j-1</option> + <option value="leaprc.protein.ff14SBonlysc">leaprc.protein.ff14SBonlysc</option> + <option value="leaprc.water.opc">leaprc.water.opc</option> + <option value="leaprc.xFPchromophores">leaprc.xFPchromophores</option> + <option value="leaprc.water.opc3">leaprc.water.opc3</option> + <option value="leaprc.protein.ff19SB">leaprc.protein.ff19SB</option> + <option value="leaprc.protein.ff03.r1">leaprc.protein.ff03.r1</option> + <option value="leaprc.RNA.ROC">leaprc.RNA.ROC</option> + <option value="oldff/leaprc.ff94.nmr">oldff/leaprc.ff94.nmr</option> + <option value="oldff/leaprc.ff84">oldff/leaprc.ff84</option> + <option value="oldff/leaprc.ff99SBildn">oldff/leaprc.ff99SBildn</option> + <option value="oldff/leaprc.ff99SB">oldff/leaprc.ff99SB</option> + <option value="oldff/leaprc.ff98">oldff/leaprc.ff98</option> + <option value="oldff/leaprc.ff14SB.redq">oldff/leaprc.ff14SB.redq</option> + <option value="oldff/leaprc.rna.ff84">oldff/leaprc.rna.ff84</option> + <option value="oldff/leaprc.toyrna">oldff/leaprc.toyrna</option> + <option value="oldff/leaprc.rna.ff98">oldff/leaprc.rna.ff98</option> + <option value="oldff/leaprc.ff10">oldff/leaprc.ff10</option> + <option value="oldff/leaprc.lipid11">oldff/leaprc.lipid11</option> + <option value="oldff/leaprc.ff02">oldff/leaprc.ff02</option> + <option value="oldff/leaprc.ff02polEP.r0">oldff/leaprc.ff02polEP.r0</option> + <option value="oldff/leaprc.ff99">oldff/leaprc.ff99</option> + <option value="oldff/leaprc.ff99bsc0">oldff/leaprc.ff99bsc0</option> + <option value="oldff/leaprc.GLYCAM_06h-1">oldff/leaprc.GLYCAM_06h-1</option> + <option value="oldff/leaprc.rna.ff02EP">oldff/leaprc.rna.ff02EP</option> + <option value="oldff/leaprc.rna.ff94">oldff/leaprc.rna.ff94</option> + <option value="oldff/leaprc.GLYCAM_06j_10">oldff/leaprc.GLYCAM_06j_10</option> + <option value="oldff/leaprc.rna.ff99">oldff/leaprc.rna.ff99</option> + <option value="oldff/leaprc.ff86">oldff/leaprc.ff86</option> + <option value="oldff/leaprc.ff02polEP.r1">oldff/leaprc.ff02polEP.r1</option> + <option value="oldff/leaprc.DNA.bsc0">oldff/leaprc.DNA.bsc0</option> + <option value="oldff/leaprc.ff94">oldff/leaprc.ff94</option> + <option value="oldff/leaprc.parmbsc0_chiOL4_ezOL1">oldff/leaprc.parmbsc0_chiOL4_ezOL1</option> + <option value="oldff/leaprc.ff14SB">oldff/leaprc.ff14SB</option> + <option value="oldff/leaprc.GLYCAM_06EP">oldff/leaprc.GLYCAM_06EP</option> + <option value="oldff/leaprc.GLYCAM_04">oldff/leaprc.GLYCAM_04</option> + <option value="oldff/leaprc.ff02pol.r0">oldff/leaprc.ff02pol.r0</option> + <option value="oldff/leaprc.GLYCAM_06h-12SB">oldff/leaprc.GLYCAM_06h-12SB</option> + <option value="oldff/leaprc.rna.ff02">oldff/leaprc.rna.ff02</option> + <option value="oldff/leaprc.ff14ipq">oldff/leaprc.ff14ipq</option> + <option value="oldff/leaprc.GLYCAM_06h">oldff/leaprc.GLYCAM_06h</option> + <option value="oldff/leaprc.ff96">oldff/leaprc.ff96</option> + <option value="oldff/leaprc.GLYCAM_06">oldff/leaprc.GLYCAM_06</option> + <option value="oldff/leaprc.ff99SBnmr">oldff/leaprc.ff99SBnmr</option> + <option value="oldff/leaprc.ff02pol.r1">oldff/leaprc.ff02pol.r1</option> + <option value="oldff/leaprc.ff03">oldff/leaprc.ff03</option> + </param> + </xml> + <xml name="addingions"> + <param name="arg_variable" label="Variable name of UNIT:" type="text" value="" help="The variable name that your system's components are assigned to."/> + <param name="arg_ion1" label="ion1 type" type="text" value="" help="Atom type for ion, as written in your chosen forcefield file. For example, choose Cl- for chloride."/> + <param name="arg__ion1" label="# of ion1 atoms to add" type="text" value="" help="Type 0 if you want to add enough ions to neutralize (if using the conventional 'addIons' command)."/> + <param name="arg_ion2" label="ion2 type" type="text" value="" help="Atom type for ion, as written in your chosen forcefield file. For example, choose Na+ for sodium."/> + <param name="arg__ion2" label="# of ion1 atoms to add" type="text" value="" help="Type 0 if you want to add enough ions to neutralize (if using the conventional 'addIons' command)."/> + </xml> + <xml name="unitvariable"> + <param name="arg_unit" label="Variable name of UNIT:" type="text" value="" help="This is the variable name for the target UNIT, which can be a protein, ligand, or any other unique molecular component of the system, that is loaded into LEaP. "/> + </xml> + <xml name="container"> + <param name="arg_container" label="container value" type="text" value="" help="UNIT/RESIDUE/ATOM to apply this to"/> + </xml> + <xml name="create"> + <param name="createVar_assign" label="Assign to variable named" type="text" value=""/> + <param name="arg_name" label="name" type="text" value="" help="STRING"/> + </xml> + <xml name="object"> + <param name="arg_obj" label="obj value" type="text" value="" help="The object can be an entire UNIT, or use periods to choose specific RESIDUES (UNIT.RESIDUE#) and/or ATOMS (UNIT.RESIDUE#.ATOMname) within it." /> + </xml> + <xml name="newfile"> + <param name="newfile" label="new file to save data into" type="text" /> + </xml> + <xml name="loadfile" token_data_format="txt"> + <param name="arg_filename" label="File" type="data" format="@DATA_FORMAT@" /> + </xml> + <xml name="defaultsettings"> + <param name="settingsvariable" label="Parameter to adjust" type="select" value="" help=""> + <option value="PdbWriteCharges">PdbWriteCharges</option> + <option value="OldPrmtopFormat">OldPrmtopFormat</option> + <option value="Gibbs">Gibbs</option> + <option value="UseResIds">UseResIds</option> + <option value="Charmm">Charmm</option> + <option value="DeleteExtraPointAngles">DeleteExtraPointAngles</option> + <option value="FlexibleWater">FlexibleWater</option> + <option value="PBRadii">PBRadii</option> + <option value="Dielectric">Dielectric</option> + <option value="dipole_damp_factor">dipole_damp_factor</option> + <option value="sceescalefactor">sceescalefactor</option> + <option value="scnbscalefactor">scnbscalefactor</option> + <option value="CMAP">CMAP</option> + <option value="PHIPSIMAP">PHIPSIMAP</option> + <option value="ipol">ipol</option> + <option value="nocenter">nocenter</option> + <option value="reorder_residues">reorder_residues</option> + </param> + </xml> + <xml name="settingoptions"> + <param name="usersetting" label="setting" type="select" help="If unsure of what to choose, please refer to the 'help' message for this command by scrolling down this page, to see which settings apply to each command."> + <option value="on">ON</option> + <option value="off">OFF</option> + <option value="bondi">bondi</option> + <option value="mbondi">mbondi</option> + <option value="mbondi2">mbondi2</option> + <option value="mbondi3">mbondi3</option> + <option value="parse">parse</option> + <option value="pbamber">pbamber</option> + <option value="amber6">amber6</option> + <option value="distance">distance</option> + <option value="constant">constant</option> + <option value="real">real</option> + <option value="integer">integer</option> + </param> + </xml> + <xml name="solvateparams"> + <param name="arg_solute" label="solute UNIT" type="text" value="" help="This is the variable name for the target UNIT, which can be a protein, ligand, or any other unique molecular component of the system that is loaded into LEaP and you are now trying to solvate. "/> + <param name="arg_solvent" label="solvent UNIT" type="text" value="" help="The UNIT name for the water model you would like to use. Options include TIP3PBOX, TIP4PBOX, TIP4PEWBOX, and TIP5PBOX. "/> + <param name="arg_buffer" label="buffer value" type="text" value="" help="object"/> + <param name="arg_closeness" label="closeness value" type="text" value="" help="This is used to control the extent to which solvent atoms overlap solute atoms. The default value is 1.0, which allows no overlap. "/> + </xml> + <xml name="amberfiles_conditional"> + <conditional name="file_source"> + <param name="file_source_selector" type="select" label="Select file source"> + <option value="history">From history</option> + <option value="builtin">From Built-in AmberTools data</option> + </param> + <when value="history"> + <expand macro="loadfile" /> + </when> + <when value="builtin"> + <expand macro="builtin_amberfiles" /> + </when> + </conditional> + </xml> + <xml name="citations"> + <citations> + <citation type="doi">10.1002/jcc.20290</citation> + <citation type="bibtex"> + @misc{ambertools, author = {D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A. + Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, + J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman }, year = {2018}, title = {AMBER 2018}, publisher = {University of California, San Francisco}, url = + {http://ambermd.org/CiteAmber.php}, }</citation> + <yield/> + </citations> + </xml> + <xml name="mmpbsa_citation"> + <citation type="doi">10.1021/ct300418h</citation> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/parmconv.py Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,82 @@ +import argparse +import io +import sys +from contextlib import redirect_stdout + +import parmed +from parmed import amber, gromacs +from parmed.tools.changeradii import ChRad + + +def parse_command_line(argv): + parser = argparse.ArgumentParser() + parser.add_argument('--istr', help='input structure', required=True) + parser.add_argument('--itop', help='input topology file', required=True) + parser.add_argument('--istripmask', help='stripmask') + parser.add_argument('--iradii', required=True, help='parmed radii are \ + GB_RADII amber6,bondi, mbondi, mbondi2, mbondi3') + parser.add_argument('--removedihe', action='store_true', + default=False, help='remove dihedrals with zero \ + periodicity') + parser.add_argument('--removebox', action='store_true', + default=False, help='remove periodic box info') + parser.add_argument('--o_prmtop', help='AMBER output topology', + required=True) + return parser.parse_args() + + +def get_ids(dihedrals): + """ + goes through dihedrals and looks for any with per=0. + returns a reverse sorted list of ids to be removed. + """ + indices = [] + for k, v in enumerate(dihedrals): + f = io.StringIO() + with redirect_stdout(f): + print(v) + if f.getvalue().find("per=0") != -1: + indices.append(k) + indices.sort(reverse=True) + return indices + + +args = parse_command_line(sys.argv) + +gmx_top = gromacs.GromacsTopologyFile(args.itop) +gmx_gro = gromacs.GromacsGroFile.parse(args.istr) + +if not args.removebox: + # keep box info + gmx_top.box = gmx_gro.box + gmx_top.positions = gmx_gro.positions + + +if args.removedihe: + ids_to_remove = get_ids(gmx_top.dihedrals) + print("Original number of dihedrals %i" % len(gmx_top.dihedrals)) + for i in ids_to_remove: + gmx_top.dihedrals.pop(i) + print("Update number of dihedrals %i" % len(gmx_top.dihedrals)) + +if args.istripmask is not None: + if args.istripmask == "": + pass + else: + gmx_top.strip(args.istripmask) + +radii = str(args.iradii) +parmed.tools.changeRadii(gmx_top, radii) +amb_prm = amber.AmberParm.from_structure(gmx_top) +parmed.tools.changeRadii(amb_prm, radii) + +if args.removebox: + amb_prm.pointers['IFBOX'] = 0 + +ChRad(amb_prm, radii) +for i, atom in enumerate(amb_prm.atoms): + amb_prm.parm_data['RADII'][i] = atom.solvent_radius + amb_prm.parm_data['SCREEN'][i] = atom.screen + + +amb_prm.write_parm(args.o_prmtop)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/template_mmpbsa_mmgbsa.j2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,21 @@ +# Template for mmpbsa in Galaxy +# +&general +startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }}, +verbose=2, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}, netcdf=1 +/ +{% if calcdetails.gb_pb_calc.calctype == 'gb' %} +&gb +igb={{ calcdetails.gb_pb_calc.igb }}, saltcon={{ calcdetails.gb_pb_calc.saltcon }}, surfoff={{ calcdetails.gb_pb_calc.surfoff }}, molsurf={{ calcdetails.gb_pb_calc.molsurf | int}}, probe={{ calcdetails.gb_pb_calc.probe }}, msoffset={{ calcdetails.gb_pb_calc.msoffset }} +/ +{% elif calcdetails.gb_pb_calc.calctype == 'pb' %} +&pb +istrng={{ calcdetails.gb_pb_calc.istrng }}, fillratio={{ calcdetails.gb_pb_calc.fillratio }}, inp={{ calcdetails.gb_pb_calc.inp }}, radiopt={{ calcdetails.gb_pb_calc.radiopt }}, cavity_offset={{ calcdetails.gb_pb_calc.cavity_offset }}, scale={{ calcdetails.gb_pb_calc.scale }}, linit={{ calcdetails.gb_pb_calc.linit }}, prbrad={{ calcdetails.gb_pb_calc.prbrad }} +/ +{% endif %} +{% if calcdetails.decomposition.decomposition == 'yes' %} +&decomp +csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }}, +/ +{% endif %} +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/template_parmconv.j2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,14 @@ +# Template for parmconv in Galaxy +{% if fmt == 'AMBER' %} +parm {{ top_in }} +{% elif fmt == 'GROMACS' %} +gromber {{ top_in }} {{str_in}} +{% elif fmt == 'CHARMM' %} +chamber {{ top_in }} {{str_in}} +{% else %} +parm {{ top_in }} +{% endif %} +strip {{ stripmask }} +summary +outparm {{ prmtop_out }} +quit
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/JZ4.mol2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,52 @@ +@<TRIPOS>MOLECULE +/data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat + 22 22 0 0 0 +SMALL +GASTEIGER + +@<TRIPOS>ATOM + 1 C4 0.7939 1.3702 2.1983 C.3 167 JZ4167 -0.0650 + 2 C7 6.5984 0.4172 2.4451 C.ar 167 JZ4167 -0.0613 + 3 C8 7.3182 0.9119 1.3612 C.ar 167 JZ4167 -0.0583 + 4 C9 6.6461 1.3322 0.2147 C.ar 167 JZ4167 -0.0199 + 5 C10 5.2522 1.2617 0.1608 C.ar 167 JZ4167 0.1200 + 6 C11 5.2053 0.3427 2.3837 C.ar 167 JZ4167 -0.0551 + 7 C12 4.5084 0.7745 1.2426 C.ar 167 JZ4167 -0.0060 + 8 C13 3.0004 0.6682 1.1973 C.3 167 JZ4167 -0.0245 + 9 C14 2.3079 1.4796 2.2975 C.3 167 JZ4167 -0.0518 + 10 OAB 4.5987 1.6713 -0.9677 O.3 167 JZ4167 -0.5065 + 11 H 0.3197 1.9287 3.0114 H 167 JZ4167 0.0230 + 12 H 0.4705 0.3267 2.2700 H 167 JZ4167 0.0230 + 13 H 0.4322 1.7786 1.2494 H 167 JZ4167 0.0230 + 14 H 7.1195 0.0849 3.3395 H 167 JZ4167 0.0618 + 15 H 8.4028 0.9664 1.4088 H 167 JZ4167 0.0619 + 16 H 7.2222 1.7087 -0.6246 H 167 JZ4167 0.0654 + 17 H 4.6638 -0.0590 3.2368 H 167 JZ4167 0.0621 + 18 H 2.7296 -0.3918 1.2845 H 167 JZ4167 0.0314 + 19 H 2.6172 0.9976 0.2247 H 167 JZ4167 0.0314 + 20 H 2.6004 2.5342 2.2276 H 167 JZ4167 0.0266 + 21 H 2.6177 1.1288 3.2886 H 167 JZ4167 0.0266 + 22 H 5.2561 1.9626 -1.6199 H 167 JZ4167 0.2921 +@<TRIPOS>BOND + 1 4 3 ar + 2 4 5 ar + 3 3 2 ar + 4 10 5 1 + 5 5 7 ar + 6 2 6 ar + 7 7 6 ar + 8 7 8 1 + 9 8 9 1 + 10 9 1 1 + 11 1 11 1 + 12 1 12 1 + 13 1 13 1 + 14 2 14 1 + 15 3 15 1 + 16 4 16 1 + 17 6 17 1 + 18 8 18 1 + 19 8 19 1 + 20 9 20 1 + 21 9 21 1 + 22 10 22 1
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA.mol2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,61 @@ +@<TRIPOS>MOLECULE +LigA +24 24 1 0 0 +SMALL +USER_CHARGES + + +@<TRIPOS>ATOM + 1 C 49.2110 26.9920 85.5530 C.2 1 <1> -0.3000 + 2 H 49.1050 28.0330 85.7020 H 1 <1> 0.1500 + 3 H 48.8320 26.6060 84.6410 H 1 <1> 0.1500 + 4 C 49.8460 26.1960 86.4430 C.2 1 <1> -0.1733 + 5 C 50.0590 24.7460 86.2630 C.2 1 <1> 1.0500 + 6 O 50.4810 24.0440 87.2160 O.co2 1 <1> -0.9000 + 7 O 49.8330 24.2110 85.1490 O.co2 1 <1> -0.9000 + 8 O 50.3730 26.8140 87.5890 O.3 1 <1> -0.3567 + 9 C 51.7280 27.3660 87.5930 C.3 1 <1> 0.3382 + 10 H 51.8840 27.9250 88.5040 H 1 <1> 0.0800 + 11 C 51.8170 28.2920 86.3980 C.2 1 <1> -0.2882 + 12 H 51.3990 29.2560 86.5300 H 1 <1> 0.1500 + 13 C 52.1840 27.8630 85.1670 C.2 1 <1> -0.2500 + 14 C 52.8190 26.5610 85.0450 C.2 1 <1> -0.1500 + 15 H 53.0370 26.2220 84.0630 H 1 <1> 0.1500 + 16 C 53.1170 25.8090 86.1190 C.2 1 <1> -0.2882 + 17 H 53.5700 24.8590 86.0130 H 1 <1> 0.1500 + 18 C 52.7610 26.1980 87.5410 C.3 1 <1> 0.3382 + 19 H 52.3530 25.3480 88.0710 H 1 <1> 0.0800 + 20 O 54.0020 26.6280 88.1730 O.3 1 <1> -0.6800 + 21 H 54.4570 27.1880 87.5220 H 1 <1> 0.4000 + 22 C 51.9410 28.6780 83.9640 C.2 1 <1> 1.0500 + 23 O 51.9100 29.9280 84.0860 O.co2 1 <1> -0.9000 + 24 O 51.8570 28.1570 82.8230 O.co2 1 <1> -0.9000 +@<TRIPOS>BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 2 + 4 4 5 1 + 5 4 8 1 + 6 5 6 ar + 7 5 7 ar + 8 8 9 1 + 9 9 10 1 + 10 9 11 1 + 11 9 18 1 + 12 11 12 1 + 13 11 13 2 + 14 13 14 1 + 15 13 22 1 + 16 14 15 1 + 17 14 16 2 + 18 16 17 1 + 19 16 18 1 + 20 18 19 1 + 21 18 20 1 + 22 20 21 1 + 23 22 23 ar + 24 22 24 ar +@<TRIPOS>SUBSTRUCTURE + 1 **** 13 GROUP 4 **** **** 0 + +# MOE 2016.08 (io_trps.svl 2016.04)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA.pdb Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,26 @@ +CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1 +ATOM 1 C <1> X 1 49.211 26.992 85.553 0.00 0.00 +ATOM 2 H <1> X 1 49.105 28.033 85.702 0.00 0.00 +ATOM 3 H <1> X 1 48.832 26.606 84.641 0.00 0.00 +ATOM 4 C <1> X 1 49.846 26.196 86.443 0.00 0.00 +ATOM 5 C <1> X 1 50.059 24.746 86.263 0.00 0.00 +ATOM 6 O <1> X 1 50.481 24.044 87.216 0.00 0.00 +ATOM 7 O <1> X 1 49.833 24.211 85.149 0.00 0.00 +ATOM 8 O <1> X 1 50.373 26.814 87.589 0.00 0.00 +ATOM 9 C <1> X 1 51.728 27.366 87.593 0.00 0.00 +ATOM 10 H <1> X 1 51.884 27.925 88.504 0.00 0.00 +ATOM 11 C <1> X 1 51.817 28.292 86.398 0.00 0.00 +ATOM 12 H <1> X 1 51.399 29.256 86.530 0.00 0.00 +ATOM 13 C <1> X 1 52.184 27.863 85.167 0.00 0.00 +ATOM 14 C <1> X 1 52.819 26.561 85.045 0.00 0.00 +ATOM 15 H <1> X 1 53.037 26.222 84.063 0.00 0.00 +ATOM 16 C <1> X 1 53.117 25.809 86.119 0.00 0.00 +ATOM 17 H <1> X 1 53.570 24.859 86.013 0.00 0.00 +ATOM 18 C <1> X 1 52.761 26.198 87.541 0.00 0.00 +ATOM 19 H <1> X 1 52.353 25.348 88.071 0.00 0.00 +ATOM 20 O <1> X 1 54.002 26.628 88.173 0.00 0.00 +ATOM 21 H <1> X 1 54.457 27.188 87.522 0.00 0.00 +ATOM 22 C <1> X 1 51.941 28.678 83.964 0.00 0.00 +ATOM 23 O <1> X 1 51.910 29.928 84.086 0.00 0.00 +ATOM 24 O <1> X 1 51.857 28.157 82.823 0.00 0.00 +END
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_output.mol2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,59 @@ +@<TRIPOS>MOLECULE +MOL + 24 24 1 0 0 +SMALL +bcc + + +@<TRIPOS>ATOM + 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.311000 + 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.109500 + 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.109500 + 4 C1 49.8460 26.1960 86.4430 ce 1 MOL 0.022900 + 5 C2 50.0590 24.7460 86.2630 ce 1 MOL 0.384200 + 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.575500 + 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.575500 + 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.351900 + 9 C3 51.7280 27.3660 87.5930 c3 1 MOL 0.157300 + 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.051700 + 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.174200 + 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.141000 + 13 C5 52.1840 27.8630 85.1670 ce 1 MOL -0.149200 + 14 C6 52.8190 26.5610 85.0450 ce 1 MOL -0.081000 + 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.142000 + 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.248200 + 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.104000 + 18 C8 52.7610 26.1980 87.5410 c3 1 MOL 0.131300 + 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.151700 + 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.611800 + 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.374000 + 22 C9 51.9410 28.6780 83.9640 ce 1 MOL 0.376200 + 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.587000 + 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.587000 +@<TRIPOS>BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 2 + 4 4 5 1 + 5 4 8 1 + 6 5 6 2 + 7 5 7 1 + 8 8 9 1 + 9 9 10 1 + 10 9 11 1 + 11 9 18 1 + 12 11 12 1 + 13 11 13 2 + 14 13 14 1 + 15 13 22 1 + 16 14 15 1 + 17 14 16 2 + 18 16 17 1 + 19 16 18 1 + 20 18 19 1 + 21 18 20 1 + 22 20 21 1 + 23 22 23 2 + 24 22 24 1 +@<TRIPOS>SUBSTRUCTURE + 1 MOL 1 TEMP 0 **** **** 0 ROOT
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_output.pdb Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,24 @@ +ATOM 1 C MOL 1 49.211 26.992 85.553 1.00 0.00 C +ATOM 2 H MOL 1 49.105 28.033 85.702 1.00 0.00 H +ATOM 3 H1 MOL 1 48.832 26.606 84.641 1.00 0.00 H +ATOM 4 C1 MOL 1 49.846 26.196 86.443 1.00 0.00 C +ATOM 5 C2 MOL 1 50.059 24.746 86.263 1.00 0.00 C +ATOM 6 O MOL 1 50.481 24.044 87.216 1.00 0.00 O +ATOM 7 O1 MOL 1 49.833 24.211 85.149 1.00 0.00 O +ATOM 8 O2 MOL 1 50.373 26.814 87.589 1.00 0.00 O +ATOM 9 C3 MOL 1 51.728 27.366 87.593 1.00 0.00 C +ATOM 10 H2 MOL 1 51.884 27.925 88.504 1.00 0.00 H +ATOM 11 C4 MOL 1 51.817 28.292 86.398 1.00 0.00 C +ATOM 12 H3 MOL 1 51.399 29.256 86.530 1.00 0.00 H +ATOM 13 C5 MOL 1 52.184 27.863 85.167 1.00 0.00 C +ATOM 14 C6 MOL 1 52.819 26.561 85.045 1.00 0.00 C +ATOM 15 H4 MOL 1 53.037 26.222 84.063 1.00 0.00 H +ATOM 16 C7 MOL 1 53.117 25.809 86.119 1.00 0.00 C +ATOM 17 H5 MOL 1 53.570 24.859 86.013 1.00 0.00 H +ATOM 18 C8 MOL 1 52.761 26.198 87.541 1.00 0.00 C +ATOM 19 H6 MOL 1 52.353 25.348 88.071 1.00 0.00 H +ATOM 20 O3 MOL 1 54.002 26.628 88.173 1.00 0.00 O +ATOM 21 H7 MOL 1 54.457 27.188 87.522 1.00 0.00 H +ATOM 22 C9 MOL 1 51.941 28.678 83.964 1.00 0.00 C +ATOM 23 O4 MOL 1 51.910 29.928 84.086 1.00 0.00 O +ATOM 24 O5 MOL 1 51.857 28.157 82.823 1.00 0.00 O
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_output.top Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,239 @@ +; base_GMX.itp created by acpype (v: 2020-10-24T12:16:34CEST) on Tue Feb 16 21:55:09 2021 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 + ce ce 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 + os os 0.00000 0.00000 A 3.00001e-01 7.11280e-01 ; 1.68 0.1700 + c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 + h1 h1 0.00000 0.00000 A 2.47135e-01 6.56888e-02 ; 1.39 0.0157 + oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104 + ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000 + +[ moleculetype ] +;name nrexcl + base 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 c2 1 MOL C 1 -0.311000 12.01000 ; qtot -0.311 + 2 ha 1 MOL H 2 0.109500 1.00800 ; qtot -0.202 + 3 ha 1 MOL H1 3 0.109500 1.00800 ; qtot -0.092 + 4 ce 1 MOL C1 4 0.022900 12.01000 ; qtot -0.069 + 5 c 1 MOL C2 5 0.384200 12.01000 ; qtot 0.315 + 6 o 1 MOL O 6 -0.575500 16.00000 ; qtot -0.260 + 7 o 1 MOL O1 7 -0.575500 16.00000 ; qtot -0.836 + 8 os 1 MOL O2 8 -0.351900 16.00000 ; qtot -1.188 + 9 c3 1 MOL C3 9 0.157300 12.01000 ; qtot -1.031 + 10 h1 1 MOL H2 10 0.051700 1.00800 ; qtot -0.979 + 11 c2 1 MOL C4 11 -0.174200 12.01000 ; qtot -1.153 + 12 ha 1 MOL H3 12 0.141000 1.00800 ; qtot -1.012 + 13 ce 1 MOL C5 13 -0.149200 12.01000 ; qtot -1.161 + 14 ce 1 MOL C6 14 -0.081000 12.01000 ; qtot -1.242 + 15 ha 1 MOL H4 15 0.142000 1.00800 ; qtot -1.100 + 16 c2 1 MOL C7 16 -0.248200 12.01000 ; qtot -1.348 + 17 ha 1 MOL H5 17 0.104000 1.00800 ; qtot -1.244 + 18 c3 1 MOL C8 18 0.131300 12.01000 ; qtot -1.113 + 19 h1 1 MOL H6 19 0.151700 1.00800 ; qtot -0.961 + 20 oh 1 MOL O3 20 -0.614800 16.00000 ; qtot -1.576 + 21 ho 1 MOL H7 21 0.374000 1.00800 ; qtot -1.202 + 22 c 1 MOL C9 22 0.376200 12.01000 ; qtot -0.826 + 23 o 1 MOL O4 23 -0.587000 16.00000 ; qtot -1.413 + 24 o 1 MOL O5 24 -0.587000 16.00000 ; qtot -2.000 + +[ bonds ] +; ai aj funct r k + 1 2 1 1.0879e-01 2.8711e+05 ; C - H + 1 3 1 1.0879e-01 2.8711e+05 ; C - H1 + 1 4 1 1.3461e-01 4.5798e+05 ; C - C1 + 4 5 1 1.4825e-01 2.9665e+05 ; C1 - C2 + 4 8 1 1.3710e-01 3.1372e+05 ; C1 - O2 + 5 6 1 1.2183e-01 5.3363e+05 ; C2 - O + 5 7 1 1.2183e-01 5.3363e+05 ; C2 - O1 + 8 9 1 1.4316e-01 2.5824e+05 ; O2 - C3 + 9 10 1 1.0969e-01 2.7665e+05 ; C3 - H2 + 9 11 1 1.5095e-01 2.7347e+05 ; C3 - C4 + 9 18 1 1.5375e-01 2.5179e+05 ; C3 - C8 + 11 12 1 1.0879e-01 2.8711e+05 ; C4 - H3 + 11 13 1 1.3461e-01 4.5798e+05 ; C4 - C5 + 13 14 1 1.4574e-01 3.2033e+05 ; C5 - C6 + 13 22 1 1.4825e-01 2.9665e+05 ; C5 - C9 + 14 15 1 1.0883e-01 2.8660e+05 ; C6 - H4 + 14 16 1 1.3461e-01 4.5798e+05 ; C6 - C7 + 16 17 1 1.0879e-01 2.8711e+05 ; C7 - H5 + 16 18 1 1.5095e-01 2.7347e+05 ; C7 - C8 + 18 19 1 1.0969e-01 2.7665e+05 ; C8 - H6 + 18 20 1 1.4233e-01 2.6501e+05 ; C8 - O3 + 20 21 1 9.7300e-02 3.1079e+05 ; O3 - H7 + 22 23 1 1.2183e-01 5.3363e+05 ; C9 - O4 + 22 24 1 1.2183e-01 5.3363e+05 ; C9 - O5 + +[ pairs ] +; ai aj funct + 1 6 1 ; C - O + 1 7 1 ; C - O1 + 1 9 1 ; C - C3 + 2 5 1 ; H - C2 + 2 8 1 ; H - O2 + 3 5 1 ; H1 - C2 + 3 8 1 ; H1 - O2 + 4 10 1 ; C1 - H2 + 4 11 1 ; C1 - C4 + 4 18 1 ; C1 - C8 + 5 9 1 ; C2 - C3 + 6 8 1 ; O - O2 + 7 8 1 ; O1 - O2 + 8 12 1 ; O2 - H3 + 8 13 1 ; O2 - C5 + 8 16 1 ; O2 - C7 + 8 19 1 ; O2 - H6 + 8 20 1 ; O2 - O3 + 9 14 1 ; C3 - C6 + 9 17 1 ; C3 - H5 + 9 21 1 ; C3 - H7 + 9 22 1 ; C3 - C9 + 10 12 1 ; H2 - H3 + 10 13 1 ; H2 - C5 + 10 16 1 ; H2 - C7 + 10 19 1 ; H2 - H6 + 10 20 1 ; H2 - O3 + 11 15 1 ; C4 - H4 + 11 16 1 ; C4 - C7 + 11 19 1 ; C4 - H6 + 11 20 1 ; C4 - O3 + 11 23 1 ; C4 - O4 + 11 24 1 ; C4 - O5 + 12 14 1 ; H3 - C6 + 12 18 1 ; H3 - C8 + 12 22 1 ; H3 - C9 + 13 17 1 ; C5 - H5 + 13 18 1 ; C5 - C8 + 14 19 1 ; C6 - H6 + 14 20 1 ; C6 - O3 + 14 23 1 ; C6 - O4 + 14 24 1 ; C6 - O5 + 15 17 1 ; H4 - H5 + 15 18 1 ; H4 - C8 + 15 22 1 ; H4 - C9 + 16 21 1 ; C7 - H7 + 16 22 1 ; C7 - C9 + 17 19 1 ; H5 - H6 + 17 20 1 ; H5 - O3 + 19 21 1 ; H6 - H7 + +[ angles ] +; ai aj ak funct theta cth + 1 4 5 1 1.2042e+02 5.4810e+02 ; C - C1 - C2 + 1 4 8 1 1.2370e+02 5.8660e+02 ; C - C1 - O2 + 2 1 3 1 1.1690e+02 3.1882e+02 ; H - C - H1 + 2 1 4 1 1.2045e+02 4.1422e+02 ; H - C - C1 + 3 1 4 1 1.2045e+02 4.1422e+02 ; H1 - C - C1 + 4 5 6 1 1.2320e+02 5.7572e+02 ; C1 - C2 - O + 4 5 7 1 1.2320e+02 5.7572e+02 ; C1 - C2 - O1 + 4 8 9 1 1.1609e+02 5.2718e+02 ; C1 - O2 - C3 + 5 4 8 1 1.1467e+02 5.7404e+02 ; C2 - C1 - O2 + 6 5 7 1 1.3025e+02 6.5187e+02 ; O - C2 - O1 + 8 9 10 1 1.0978e+02 4.2509e+02 ; O2 - C3 - H2 + 8 9 11 1 1.0856e+02 5.7321e+02 ; O2 - C3 - C4 + 8 9 18 1 1.0797e+02 5.6902e+02 ; O2 - C3 - C8 + 9 11 12 1 1.1568e+02 3.8409e+02 ; C3 - C4 - H3 + 9 11 13 1 1.2315e+02 5.3555e+02 ; C3 - C4 - C5 + 9 18 16 1 1.1156e+02 5.3053e+02 ; C3 - C8 - C7 + 9 18 19 1 1.0956e+02 3.8828e+02 ; C3 - C8 - H6 + 9 18 20 1 1.1019e+02 5.6484e+02 ; C3 - C8 - O3 + 10 9 11 1 1.0996e+02 3.9413e+02 ; H2 - C3 - C4 + 10 9 18 1 1.0956e+02 3.8828e+02 ; H2 - C3 - C8 + 11 9 18 1 1.1156e+02 5.3053e+02 ; C4 - C3 - C8 + 11 13 14 1 1.2326e+02 5.4727e+02 ; C4 - C5 - C6 + 11 13 22 1 1.2042e+02 5.4810e+02 ; C4 - C5 - C9 + 12 11 13 1 1.2045e+02 4.1422e+02 ; H3 - C4 - C5 + 13 14 15 1 1.1665e+02 3.9497e+02 ; C5 - C6 - H4 + 13 14 16 1 1.2326e+02 5.4727e+02 ; C5 - C6 - C7 + 13 22 23 1 1.2320e+02 5.7572e+02 ; C5 - C9 - O4 + 13 22 24 1 1.2320e+02 5.7572e+02 ; C5 - C9 - O5 + 14 13 22 1 1.2098e+02 5.2802e+02 ; C6 - C5 - C9 + 14 16 17 1 1.2045e+02 4.1422e+02 ; C6 - C7 - H5 + 14 16 18 1 1.2315e+02 5.3555e+02 ; C6 - C7 - C8 + 15 14 16 1 1.1994e+02 4.1505e+02 ; H4 - C6 - C7 + 16 18 19 1 1.0996e+02 3.9413e+02 ; C7 - C8 - H6 + 16 18 20 1 1.1035e+02 5.7070e+02 ; C7 - C8 - O3 + 17 16 18 1 1.1568e+02 3.8409e+02 ; H5 - C7 - C8 + 18 20 21 1 1.0726e+02 3.9664e+02 ; C8 - O3 - H7 + 19 18 20 1 1.1026e+02 4.2593e+02 ; H6 - C8 - O3 + 23 22 24 1 1.3025e+02 6.5187e+02 ; O4 - C9 - O5 + +[ dihedrals ] ; propers +; for gromacs 4.5 or higher, using funct 9 +; i j k l func phase kd pn + 1 4 5 6 9 180.00 9.10020 2 ; C- C1- C2- O + 1 4 5 7 9 180.00 9.10020 2 ; C- C1- C2- O1 + 1 4 8 9 9 180.00 4.39320 2 ; C- C1- O2- C3 + 2 1 4 5 9 180.00 27.82360 2 ; H- C- C1- C2 + 2 1 4 8 9 180.00 27.82360 2 ; H- C- C1- O2 + 3 1 4 5 9 180.00 27.82360 2 ; H1- C- C1- C2 + 3 1 4 8 9 180.00 27.82360 2 ; H1- C- C1- O2 + 4 8 9 10 9 0.00 1.60387 3 ; C1- O2- C3- H2 + 4 8 9 11 9 0.00 1.60387 3 ; C1- O2- C3- C4 + 4 8 9 18 9 0.00 1.60387 3 ; C1- O2- C3- C8 + 5 4 8 9 9 180.00 4.39320 2 ; C2- C1- O2- C3 + 6 5 4 8 9 180.00 9.10020 2 ; O- C2- C1- O2 + 7 5 4 8 9 180.00 9.10020 2 ; O1- C2- C1- O2 + 8 9 11 12 9 0.00 0.00000 0 ; O2- C3- C4- H3 + 8 9 11 13 9 0.00 0.00000 0 ; O2- C3- C4- C5 + 8 9 18 16 9 0.00 0.65084 3 ; O2- C3- C8- C7 + 8 9 18 19 9 0.00 0.00000 0 ; O2- C3- C8- H6 + 8 9 18 19 9 0.00 1.04600 1 ; O2- C3- C8- H6 + 8 9 18 20 9 0.00 0.60250 3 ; O2- C3- C8- O3 + 8 9 18 20 9 0.00 4.91620 2 ; O2- C3- C8- O3 + 9 11 13 14 9 180.00 27.82360 2 ; C3- C4- C5- C6 + 9 11 13 22 9 180.00 27.82360 2 ; C3- C4- C5- C9 + 9 18 16 14 9 0.00 0.00000 0 ; C3- C8- C7- C6 + 9 18 16 17 9 0.00 0.00000 0 ; C3- C8- C7- H5 + 9 18 20 21 9 0.00 0.66944 3 ; C3- C8- O3- H7 + 9 18 20 21 9 0.00 1.04600 1 ; C3- C8- O3- H7 + 10 9 11 12 9 0.00 0.00000 0 ; H2- C3- C4- H3 + 10 9 11 13 9 0.00 0.00000 0 ; H2- C3- C4- C5 + 10 9 18 16 9 0.00 0.65084 3 ; H2- C3- C8- C7 + 10 9 18 19 9 0.00 0.65084 3 ; H2- C3- C8- H6 + 10 9 18 20 9 0.00 0.00000 0 ; H2- C3- C8- O3 + 10 9 18 20 9 0.00 1.04600 1 ; H2- C3- C8- O3 + 11 9 18 16 9 0.00 0.65084 3 ; C4- C3- C8- C7 + 11 9 18 19 9 0.00 0.65084 3 ; C4- C3- C8- H6 + 11 9 18 20 9 0.00 0.65084 3 ; C4- C3- C8- O3 + 11 13 14 15 9 180.00 4.18400 2 ; C4- C5- C6- H4 + 11 13 14 16 9 180.00 4.18400 2 ; C4- C5- C6- C7 + 11 13 22 23 9 180.00 9.10020 2 ; C4- C5- C9- O4 + 11 13 22 24 9 180.00 9.10020 2 ; C4- C5- C9- O5 + 12 11 9 18 9 0.00 0.00000 0 ; H3- C4- C3- C8 + 12 11 13 14 9 180.00 27.82360 2 ; H3- C4- C5- C6 + 12 11 13 22 9 180.00 27.82360 2 ; H3- C4- C5- C9 + 13 11 9 18 9 0.00 0.00000 0 ; C5- C4- C3- C8 + 13 14 16 17 9 180.00 27.82360 2 ; C5- C6- C7- H5 + 13 14 16 18 9 180.00 27.82360 2 ; C5- C6- C7- C8 + 14 13 22 23 9 180.00 9.10020 2 ; C6- C5- C9- O4 + 14 13 22 24 9 180.00 9.10020 2 ; C6- C5- C9- O5 + 14 16 18 19 9 0.00 0.00000 0 ; C6- C7- C8- H6 + 14 16 18 20 9 0.00 0.00000 0 ; C6- C7- C8- O3 + 15 14 13 22 9 180.00 4.18400 2 ; H4- C6- C5- C9 + 15 14 16 17 9 180.00 27.82360 2 ; H4- C6- C7- H5 + 15 14 16 18 9 180.00 27.82360 2 ; H4- C6- C7- C8 + 16 14 13 22 9 180.00 4.18400 2 ; C7- C6- C5- C9 + 16 18 20 21 9 0.00 0.69733 3 ; C7- C8- O3- H7 + 17 16 18 19 9 0.00 0.00000 0 ; H5- C7- C8- H6 + 17 16 18 20 9 0.00 0.00000 0 ; H5- C7- C8- O3 + 19 18 20 21 9 0.00 0.69733 3 ; H6- C8- O3- H7 + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 3 1 2 4 4 180.00 4.60240 2 ; H1- C- H- C1 + 4 6 5 7 4 180.00 4.60240 2 ; C1- O- C2- O1 + 5 1 4 8 4 180.00 4.60240 2 ; C2- C- C1- O2 + 9 13 11 12 4 180.00 4.60240 2 ; C3- C5- C4- H3 + 13 23 22 24 4 180.00 4.60240 2 ; C5- O4- C9- O5 + 16 13 14 15 4 180.00 4.60240 2 ; C7- C5- C6- H4 + 18 14 16 17 4 180.00 4.60240 2 ; C8- C6- C7- H5 + 22 11 13 14 4 180.00 4.60240 2 ; C9- C4- C5- C6
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_output.txt Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,21 @@ +Remark line goes here +MASS + +BOND + +ANGLE + +DIHE + +IMPROPER +c2-ha-c2-ha 1.1 180.0 2.0 Using the default value +c2-c2-c2-os 1.1 180.0 2.0 Using the default value +c2-o -c2-o 1.1 180.0 2.0 Using the default value +c2-c3-c2-ha 1.1 180.0 2.0 Using the default value +c2-c2-c2-c2 1.1 180.0 2.0 Using the default value +c2-c2-c2-ha 1.1 180.0 2.0 Using the default value + +NONBON + + +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_prmchk.mol2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,59 @@ +@<TRIPOS>MOLECULE +MOL + 24 24 1 0 0 +SMALL +bcc + + +@<TRIPOS>ATOM + 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.412000 + 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.190500 + 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.190500 + 4 C1 49.8460 26.1960 86.4430 c2 1 MOL 0.290000 + 5 C2 50.0590 24.7460 86.2630 c2 1 MOL 0.448000 + 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.224000 + 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.224000 + 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.260000 + 9 C3 51.7280 27.3660 87.5930 c3 1 MOL -0.040000 + 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.169000 + 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.190000 + 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.188000 + 13 C5 52.1840 27.8630 85.1670 c2 1 MOL 0.171000 + 14 C6 52.8190 26.5610 85.0450 c2 1 MOL -0.190000 + 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.188000 + 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.040000 + 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.169000 + 18 C8 52.7610 26.1980 87.5410 c3 1 MOL -0.003000 + 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.221000 + 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.280000 + 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.215000 + 22 C9 51.9410 28.6780 83.9640 c2 1 MOL 0.366000 + 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.472500 + 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.472500 +@<TRIPOS>BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 1 + 4 4 5 1 + 5 4 8 1 + 6 5 6 1 + 7 5 7 1 + 8 8 9 1 + 9 9 10 1 + 10 9 11 1 + 11 9 18 1 + 12 11 12 1 + 13 11 13 1 + 14 13 14 1 + 15 13 22 1 + 16 14 15 1 + 17 14 16 1 + 18 16 17 1 + 19 16 18 1 + 20 18 19 1 + 21 18 20 1 + 22 20 21 1 + 23 22 23 1 + 24 22 24 1 +@<TRIPOS>SUBSTRUCTURE + 1 MOL 1 TEMP 0 **** **** 0 ROOT
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ZAFF.frcmod Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,1332 @@ +ZAFF parameter set created by MTK++/MCPB + +MASS +ZN 65.400 +S1 32.060 +S2 32.060 +N1 14.010 +S3 32.060 +N2 14.010 +S4 32.060 +N3 14.010 +S5 32.060 +N4 14.010 +N5 14.010 +N6 14.010 +N7 14.010 +O1 16.000 +N8 14.010 +N9 14.010 +N0 14.010 +O2 16.000 +NT 14.010 +O3 16.000 +NY 14.010 +O4 16.000 +E1 14.010 +D1 16.000 +NQ 14.010 +NP 14.010 +E2 14.010 +D2 16.000 +NR 14.010 + +BOND +ZN-S1 32.69 2.426 +ZN-S2 51.79 2.355 +ZN-N1 29.24 2.176 +ZN-S3 50.99 2.353 +ZN-N2 35.80 2.145 +ZN-S4 67.39 2.305 +ZN-N3 50.10 2.089 +ZN-S5 88.50 2.262 +ZN-N4 62.61 2.047 +ZN-D1 41.86 2.109 +ZN-E1 36.30 2.133 +ZN-D2 76.81 1.986 +ZN-NQ 70.86 2.028 +ZN-NP 70.85 2.027 +ZN-E2 52.77 2.073 +ZN-NR 78.18 2.011 +ZN-N5 93.97 1.978 +ZN-N6 90.76 1.982 +ZN-N7 90.80 1.984 +ZN-O1 41.32 2.112 +ZN-N8 66.61 2.029 +ZN-N9 66.69 2.040 +ZN-N0 66.11 2.041 +ZN-O2 169.29 1.860 +ZN-NT 113.59 1.947 +ZN-O3 56.37 2.054 +ZN-NY 124.58 1.926 +ZN-O4 71.26 2.011 +CT-S1 237.00 1.810 +HS-S1 274.00 1.336 +CT-S2 237.00 1.810 +HS-S2 274.00 1.336 +CB-N1 414.00 1.391 +CK-N1 529.00 1.304 +CC-N1 410.00 1.394 +CR-N1 488.00 1.335 +CV-N1 410.00 1.394 +CT-S3 237.00 1.810 +HS-S3 274.00 1.336 +CB-N2 414.00 1.391 +CK-N2 529.00 1.304 +CC-N2 410.00 1.394 +CR-N2 488.00 1.335 +CV-N2 410.00 1.394 +CT-S4 237.00 1.810 +HS-S4 274.00 1.336 +CB-N3 414.00 1.391 +CK-N3 529.00 1.304 +CC-N3 410.00 1.394 +CR-N3 488.00 1.335 +CV-N3 410.00 1.394 +CT-S5 237.00 1.810 +HS-S5 274.00 1.336 +CB-N4 414.00 1.391 +CK-N4 529.00 1.304 +CC-N4 410.00 1.394 +CR-N4 488.00 1.335 +CV-N4 410.00 1.394 +CB-N5 414.00 1.391 +CK-N5 529.00 1.304 +CC-N5 410.00 1.394 +CR-N5 488.00 1.335 +CV-N5 410.00 1.394 +CB-N6 414.00 1.391 +CK-N6 529.00 1.304 +CC-N6 410.00 1.394 +CR-N6 488.00 1.335 +CV-N6 410.00 1.394 +CB-N7 414.00 1.391 +CK-N7 529.00 1.304 +CC-N7 410.00 1.394 +CR-N7 488.00 1.335 +CV-N7 410.00 1.394 +O1-HW 553.00 0.957 +CB-N8 414.00 1.391 +CK-N8 529.00 1.304 +CC-N8 410.00 1.394 +CR-N8 488.00 1.335 +CV-N8 410.00 1.394 +CB-N9 414.00 1.391 +CK-N9 529.00 1.304 +CC-N9 410.00 1.394 +CR-N9 488.00 1.335 +CV-N9 410.00 1.394 +CB-N0 414.00 1.391 +CK-N0 529.00 1.304 +CC-N0 410.00 1.394 +CR-N0 488.00 1.335 +CV-N0 410.00 1.394 +O2-HW 553.00 0.957 +O2-HO 566.02 0.967 +CB-NT 414.00 1.391 +CK-NT 529.00 1.304 +CC-NT 410.00 1.394 +CR-NT 488.00 1.335 +CV-NT 410.00 1.394 +O3-HW 553.00 0.957 +CB-NY 414.00 1.391 +CK-NY 529.00 1.304 +CC-NY 410.00 1.394 +CR-NY 488.00 1.335 +CV-NY 410.00 1.394 +O4-HW 553.00 0.957 +CB-E1 414.00 1.391 +CK-E1 529.00 1.304 +CC-E1 410.00 1.394 +CR-E1 488.00 1.335 +CV-E1 410.00 1.394 +C -D1 656.00 1.250 +D1-P 525.00 1.480 +CB-NQ 414.00 1.391 +CK-NQ 529.00 1.304 +CC-NQ 410.00 1.394 +CR-NQ 488.00 1.335 +CV-NQ 410.00 1.394 +CB-NP 414.00 1.391 +CK-NP 529.00 1.304 +CC-NP 410.00 1.394 +CR-NP 488.00 1.335 +CV-NP 410.00 1.394 +CB-E2 414.00 1.391 +CK-E2 529.00 1.304 +CC-E2 410.00 1.394 +CR-E2 488.00 1.335 +CV-E2 410.00 1.394 +C -D2 656.00 1.250 +D2-P 525.00 1.480 +CB-NR 414.00 1.391 +CK-NR 529.00 1.304 +CC-NR 410.00 1.394 +CR-NR 488.00 1.335 +CV-NR 410.00 1.394 + +ANGL +CT-S1-ZN 64.397 101.733 +S1-ZN-S1 35.729 109.472 +CT-S2-ZN 61.944 102.595 +CR-N1-ZN 56.635 118.830 +CC-N1-ZN 57.308 133.971 +S2-ZN-S2 35.018 115.180 +S2-ZN-N1 31.195 102.917 +CT-S3-ZN 61.716 101.845 +CR-N2-ZN 57.361 124.866 +S3-ZN-S3 33.795 116.417 +S3-ZN-N2 29.241 101.219 +CV-N2-ZN 59.513 128.392 +CT-S4-ZN 76.591 104.861 +CV-N3-ZN 47.416 129.669 +N3-ZN-N3 31.653 106.850 +S4-ZN-S4 22.852 135.466 +S4-ZN-N3 29.089 103.036 +CR-N3-ZN 48.496 123.515 +CT-S5-ZN 75.153 104.327 +CR-N4-ZN 54.251 126.180 +CV-N4-ZN 52.632 127.159 +S5-ZN-N4 33.446 112.979 +N4-ZN-N4 33.462 105.809 +CR-E1-ZN 53.751 119.546 +CC-E1-ZN 53.250 131.745 +C -D1-ZN 84.000 91.300 +E1-ZN-E1 23.827 96.990 +D1-ZN-E1 38.492 97.446 +D1-ZN-D1 79.308 155.527 +NP-ZN-E2 33.795 105.438 +CR-NQ-ZN 48.072 123.299 +C -D2-ZN 60.213 100.499 +CR-E2-ZN 52.444 115.956 +CC-E2-ZN 53.580 136.979 +CV-NP-ZN 49.953 130.128 +NQ-ZN-NP 38.170 120.039 +NQ-ZN-E2 36.052 105.366 +CR-NP-ZN 47.867 123.274 +CV-NQ-ZN 50.352 130.170 +D2-ZN-NQ 42.691 113.189 +D2-ZN-NP 40.339 113.247 +D2-ZN-E2 46.987 95.808 +CR-NR-ZN 54.533 127.273 +CV-NR-ZN 54.756 126.452 +NR-ZN-NR 34.279 109.482 +HW-O1-ZN 43.950 125.345 +N6-ZN-N7 35.185 113.479 +N6-ZN-O1 37.378 109.534 +CR-N5-ZN 57.485 128.302 +CR-N7-ZN 56.532 125.145 +CC-N7-ZN 58.174 127.730 +CV-N6-ZN 50.378 126.100 +N5-ZN-N6 28.483 109.645 +N5-ZN-N7 39.187 123.191 +N5-ZN-O1 28.218 100.449 +N7-ZN-O1 42.312 98.193 +CR-N6-ZN 49.810 127.604 +CV-N5-ZN 59.837 125.323 +HO-O2-ZN 4.382 116.648 +N9-ZN-N0 38.347 116.017 +N9-ZN-O2 40.020 102.656 +CR-N8-ZN 50.358 126.720 +CR-N0-ZN 48.113 113.620 +CC-N0-ZN 49.303 138.859 +CV-N9-ZN 47.210 139.179 +N8-ZN-N9 34.293 106.050 +N8-ZN-N0 30.984 107.502 +N8-ZN-O2 55.162 124.853 +N0-ZN-O2 47.934 100.380 +CR-N9-ZN 46.456 114.165 +CV-N8-ZN 47.761 126.592 +O3-ZN-O3 34.034 98.034 +NT-ZN-O3 34.930 108.521 +CR-NT-ZN 48.679 129.160 +HW-O3-ZN 43.666 124.703 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ZAFF.prep Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,1015 @@ + 1 1 2 +ZAFF_201108 set created by MTK++/MCPB +CYSTEINE with negative charge + + CY1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54300 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.18377 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.18377 + 11 SG S1 E 8 6 4 1.810 116.000 180.000 -0.43963 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +Zinc(II) Ion + + ZN1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.52437 + +DONE +CYSTEINE with negative charge + + CY2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.42561 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.17337 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.17337 + 11 SG S2 E 8 6 4 1.810 116.000 180.000 -0.44155 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE EPSILONH + + HE1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.04092 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.06506 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.06506 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.11300 + 12 ND1 N1 S 11 8 6 1.390 122.000 180.000 -0.08206 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.14656 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19871 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.01782 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.27163 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19685 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.12407 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.43655 + +DONE +CYSTEINE with negative charge + + CY3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54858 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.23928 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.23928 + 11 SG S3 E 8 6 4 1.810 116.000 180.000 -0.57501 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE DELTAH + + HD1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.28625 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.10029 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.10029 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.19057 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.04145 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.25478 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.12120 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.07902 + 16 NE2 N2 S 14 12 11 1.310 109.000 0.000 -0.53575 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.20757 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16660 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.84354 + +DONE +CYSTEINE with negative charge + + CY4 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.17661 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.13861 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.13861 + 11 SG S4 E 8 6 4 1.810 116.000 180.000 -0.61293 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE DELTAH + + HD2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.02247 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.03771 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.03771 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05567 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.09621 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.31291 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10816 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16876 + 16 NE2 N3 S 14 12 11 1.310 109.000 0.000 -0.04270 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10253 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13565 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN4 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.45174 + +DONE +CYSTEINE with negative charge + + CY5 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.09333 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.02717 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.02717 + 11 SG S5 E 8 6 4 1.810 116.000 180.000 -0.51567 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE DELTAH + + HD3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.19087 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.02593 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.02593 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.23217 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.00378 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.27721 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.07313 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.15761 + 16 NE2 N4 S 14 12 11 1.310 109.000 0.000 -0.20593 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.04659 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10306 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN5 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.46992 + +DONE +ASPARTIC ACID + + AP1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630 + 5 H H E 4 3 2 1.010 119.800 0.000 0.29360 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24878 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.00516 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.00516 + 11 CG C B 8 6 4 1.527 109.470 180.000 0.55272 + 12 OD1 O2 E 11 8 6 1.260 117.200 90.000 -0.65184 + 13 OD2 D1 E 11 8 6 1.260 117.200 270.000 -0.69157 + 14 C C M 6 4 3 1.522 111.100 180.000 0.53660 + 15 O O E 14 6 4 1.229 120.500 0.000 -0.58190 + +IMPROPER + -M CA N H + CA +M C O + CB OD1 CG OD2 + +DONE +HISTIDINE EPSILONH + + HE4 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.08504 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.01528 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.01528 + 11 CG CC S 8 6 4 1.510 115.000 180.000 0.11815 + 12 ND1 E1 S 11 8 6 1.390 122.000 180.000 -0.34192 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00828 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.14511 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13423 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.31756 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19050 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.16305 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN8 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.05092 + +DONE +ASPARTIC ACID + + AP2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.51630 + 5 H H E 4 3 2 1.010 119.800 0.000 0.29360 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.33519 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07433 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07433 + 11 CG C B 8 6 4 1.527 109.470 180.000 0.52189 + 12 OD1 D2 E 11 8 6 1.260 117.200 90.000 -0.52163 + 13 OD2 D2 E 11 8 6 1.260 117.200 270.000 -0.66205 + 14 C C M 6 4 3 1.522 111.100 180.000 0.53660 + 15 O O E 14 6 4 1.229 120.500 0.000 -0.58190 + +IMPROPER + -M CA N H + CA +M C O + CB OD1 CG OD2 + +DONE +HISTIDINE DELTAH + + HD8 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.16974 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.01796 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.01796 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.05470 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.07381 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.28312 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.09436 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.17880 + 16 NE2 NQ S 14 12 11 1.310 109.000 0.000 -0.21845 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.14309 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.20161 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +HISTIDINE DELTAH + + HD9 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.24934 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.01611 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.01611 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.01350 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.23979 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.36104 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.02222 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.18280 + 16 NE2 NP S 14 12 11 1.310 109.000 0.000 -0.11848 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.13507 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13944 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +HISTIDINE EPSILONH + + HE5 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.46072 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.09078 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.09078 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.10770 + 12 ND1 E2 S 11 8 6 1.390 122.000 180.000 -0.06184 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.11534 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.19061 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.03558 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33152 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.19902 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.15190 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN9 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.57880 + +DONE +HISTIDINE DELTAH + + HDD INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.40554 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.02653 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.02653 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.22905 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.08710 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.29391 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.03989 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.17207 + 16 NE2 NR S 14 12 11 1.310 109.000 0.000 -0.09616 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.09905 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.16357 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + Z10 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.30693 + +DONE +HISTIDINE DELTAH + + HD4 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.22851 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.00852 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.00852 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.00477 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.03294 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.30707 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.16957 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.19403 + 16 NE2 N5 S 14 12 11 1.310 109.000 0.000 -0.13847 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.14780 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.10770 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +HISTIDINE DELTAH + + HD5 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.68544 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11820 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11820 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.27760 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.19557 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.33482 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.01077 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.20873 + 16 NE2 N6 S 14 12 11 1.310 109.000 0.000 -0.14199 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.03137 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.04768 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE 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4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +WATER, TIP3P MODEL + + WT1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.47355 + 5 O O1 M 4 3 2 0.957 104.520 -39.220 -0.77719 + 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.47355 + +LOOP + H1 H2 + +DONE +Zinc(II) Ion + + ZN6 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.69239 + +DONE +HISTIDINE DELTAH + + HD6 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.00991 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 0.04604 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 0.04604 + 11 CG CC S 8 6 4 1.510 115.000 180.000 0.02346 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.05199 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.29344 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.10727 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.19291 + 16 NE2 N8 S 14 12 11 1.310 109.000 0.000 -0.23431 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10958 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13029 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +HISTIDINE DELTAH + + HD7 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.41121 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.05230 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.05230 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.22655 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.13679 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.30149 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.03317 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16396 + 16 NE2 N9 S 14 12 11 1.310 109.000 0.000 -0.24026 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.05443 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.04564 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +HISTIDINE EPSILONH + + HE3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.47187 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.07714 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.07714 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.24053 + 12 ND1 N0 S 11 8 6 1.390 122.000 180.000 0.04467 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.08704 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.16785 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.13156 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.33211 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.11505 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.14818 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +hydroxyl + + OH1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 O O2 M 3 2 1 1.540 111.208 180.000 -1.00476 + 5 H1 HO E 4 3 2 0.947 97.223 90.000 0.41281 + +DONE +Zinc(II) Ion + + ZN7 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.66660 + +DONE +HISTIDINE DELTAH + + HDA INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.74837 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11954 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11954 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.41256 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.12169 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.32152 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.15077 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16196 + 16 NE2 NT S 14 12 11 1.310 109.000 0.000 -0.61460 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.33532 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.01604 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +WATER, TIP3P MODEL + + WT2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.44434 + 5 O O3 M 4 3 2 0.957 104.520 -39.220 -0.78345 + 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.44434 + +LOOP + H1 H2 + +DONE +Zinc(II) Ion + + Z11 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.11246 + +DONE +HISTIDINE EPSILONH + + HE6 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 1.05997 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21528 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21528 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.28845 + 12 ND1 NY S 11 8 6 1.390 122.000 180.000 -0.49024 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00101 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15620 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.04727 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.34231 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.12203 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.26454 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +WATER, TIP3P MODEL + + WT3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.40063 + 5 O O4 M 4 3 2 0.957 104.520 -39.220 -0.60020 + 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.40063 + +LOOP + H1 H2 + +DONE +Zinc(II) Ion + + Z12 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.98985 + +DONE +STOP
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/base_GMX.gro Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,25 @@ +base6_GMX.gro created by acpype (v: 2018-04-24T22:34:57UTC) on Tue Jun 11 14:15:01 2019 + 22 + 1 JZ4 C4 1 0.079 0.137 0.220 + 1 JZ4 C7 2 0.660 0.042 0.244 + 1 JZ4 C8 3 0.732 0.091 0.136 + 1 JZ4 C9 4 0.665 0.133 0.022 + 1 JZ4 C10 5 0.525 0.126 0.016 + 1 JZ4 C11 6 0.521 0.034 0.238 + 1 JZ4 C12 7 0.451 0.077 0.124 + 1 JZ4 C13 8 0.300 0.067 0.120 + 1 JZ4 C14 9 0.231 0.148 0.230 + 1 JZ4 OAB 10 0.460 0.167 -0.097 + 1 JZ4 H 11 0.032 0.193 0.301 + 1 JZ4 H1 12 0.047 0.033 0.227 + 1 JZ4 H2 13 0.043 0.178 0.125 + 1 JZ4 H3 14 0.712 0.009 0.334 + 1 JZ4 H4 15 0.840 0.097 0.141 + 1 JZ4 H5 16 0.722 0.171 -0.062 + 1 JZ4 H6 17 0.466 -0.006 0.324 + 1 JZ4 H7 18 0.273 -0.039 0.128 + 1 JZ4 H8 19 0.262 0.100 0.023 + 1 JZ4 H9 20 0.260 0.253 0.223 + 1 JZ4 H10 21 0.262 0.113 0.329 + 1 JZ4 H11 22 0.526 0.196 -0.162 + 16.16600 5.85200 9.92000
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/base_GMX.itp Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,218 @@ +; base_GMX.itp created by acpype (v: 2019-03-22T14:36:00UTC) on Fri May 31 15:21:44 2019 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 + ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104 + hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 + ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 + ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000 + +[ moleculetype ] +;name nrexcl + base 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 c3 1 JZ4 C4 1 -0.093100 12.01000 ; qtot -0.093 + 2 ca 1 JZ4 C7 2 -0.162000 12.01000 ; qtot -0.255 + 3 ca 1 JZ4 C8 3 -0.095000 12.01000 ; qtot -0.350 + 4 ca 1 JZ4 C9 4 -0.211000 12.01000 ; qtot -0.561 + 5 ca 1 JZ4 C10 5 0.124100 12.01000 ; qtot -0.437 + 6 ca 1 JZ4 C11 6 -0.099000 12.01000 ; qtot -0.536 + 7 ca 1 JZ4 C12 7 -0.098300 12.01000 ; qtot -0.634 + 8 c3 1 JZ4 C13 8 -0.032100 12.01000 ; qtot -0.666 + 9 c3 1 JZ4 C14 9 -0.075400 12.01000 ; qtot -0.742 + 10 oh 1 JZ4 OAB 10 -0.500101 16.00000 ; qtot -1.242 + 11 hc 1 JZ4 H 11 0.032700 1.00800 ; qtot -1.209 + 12 hc 1 JZ4 H1 12 0.032700 1.00800 ; qtot -1.177 + 13 hc 1 JZ4 H2 13 0.032700 1.00800 ; qtot -1.144 + 14 ha 1 JZ4 H3 14 0.133000 1.00800 ; qtot -1.011 + 15 ha 1 JZ4 H4 15 0.132000 1.00800 ; qtot -0.879 + 16 ha 1 JZ4 H5 16 0.132000 1.00800 ; qtot -0.747 + 17 ha 1 JZ4 H6 17 0.134000 1.00800 ; qtot -0.613 + 18 hc 1 JZ4 H7 18 0.055700 1.00800 ; qtot -0.557 + 19 hc 1 JZ4 H8 19 0.055700 1.00800 ; qtot -0.501 + 20 hc 1 JZ4 H9 20 0.041700 1.00800 ; qtot -0.460 + 21 hc 1 JZ4 H10 21 0.041700 1.00800 ; qtot -0.418 + 22 ho 1 JZ4 H11 22 0.418000 1.00800 ; qtot -0.000 + +[ bonds ] +; ai aj funct r k + 1 9 1 1.5375e-01 2.5179e+05 ; C4 - C14 + 1 11 1 1.0969e-01 2.7665e+05 ; C4 - H + 1 12 1 1.0969e-01 2.7665e+05 ; C4 - H1 + 1 13 1 1.0969e-01 2.7665e+05 ; C4 - H2 + 2 3 1 1.3984e-01 3.8585e+05 ; C7 - C8 + 2 6 1 1.3984e-01 3.8585e+05 ; C7 - C11 + 2 14 1 1.0860e-01 2.8937e+05 ; C7 - H3 + 3 4 1 1.3984e-01 3.8585e+05 ; C8 - C9 + 3 15 1 1.0860e-01 2.8937e+05 ; C8 - H4 + 4 5 1 1.3984e-01 3.8585e+05 ; C9 - C10 + 4 16 1 1.0860e-01 2.8937e+05 ; C9 - H5 + 5 7 1 1.3984e-01 3.8585e+05 ; C10 - C12 + 5 10 1 1.3637e-01 3.2133e+05 ; C10 - OAB + 6 7 1 1.3984e-01 3.8585e+05 ; C11 - C12 + 6 17 1 1.0860e-01 2.8937e+05 ; C11 - H6 + 7 8 1 1.5156e-01 2.6861e+05 ; C12 - C13 + 8 9 1 1.5375e-01 2.5179e+05 ; C13 - C14 + 8 18 1 1.0969e-01 2.7665e+05 ; C13 - H7 + 8 19 1 1.0969e-01 2.7665e+05 ; C13 - H8 + 9 20 1 1.0969e-01 2.7665e+05 ; C14 - H9 + 9 21 1 1.0969e-01 2.7665e+05 ; C14 - H10 + 10 22 1 9.7300e-02 3.1079e+05 ; OAB - H11 + +[ pairs ] +; ai aj funct + 1 7 1 ; C4 - C12 + 1 18 1 ; C4 - H7 + 1 19 1 ; C4 - H8 + 2 5 1 ; C7 - C10 + 2 8 1 ; C7 - C13 + 2 16 1 ; C7 - H5 + 3 7 1 ; C8 - C12 + 3 10 1 ; C8 - OAB + 3 17 1 ; C8 - H6 + 4 6 1 ; C9 - C11 + 4 8 1 ; C9 - C13 + 4 14 1 ; C9 - H3 + 4 22 1 ; C9 - H11 + 5 9 1 ; C10 - C14 + 5 15 1 ; C10 - H4 + 5 17 1 ; C10 - H6 + 5 18 1 ; C10 - H7 + 5 19 1 ; C10 - H8 + 6 9 1 ; C11 - C14 + 6 10 1 ; C11 - OAB + 6 15 1 ; C11 - H4 + 6 18 1 ; C11 - H7 + 6 19 1 ; C11 - H8 + 7 14 1 ; C12 - H3 + 7 16 1 ; C12 - H5 + 7 20 1 ; C12 - H9 + 7 21 1 ; C12 - H10 + 7 22 1 ; C12 - H11 + 8 10 1 ; C13 - OAB + 8 17 1 ; C13 - H6 + 10 16 1 ; OAB - H5 + 11 8 1 ; H - C13 + 11 20 1 ; H - H9 + 11 21 1 ; H - H10 + 12 8 1 ; H1 - C13 + 12 20 1 ; H1 - H9 + 12 21 1 ; H1 - H10 + 13 8 1 ; H2 - C13 + 13 20 1 ; H2 - H9 + 13 21 1 ; H2 - H10 + 14 15 1 ; H3 - H4 + 14 17 1 ; H3 - H6 + 15 16 1 ; H4 - H5 + 18 20 1 ; H7 - H9 + 18 21 1 ; H7 - H10 + 19 20 1 ; H8 - H9 + 19 21 1 ; H8 - H10 + +[ angles ] +; ai aj ak funct theta cth + 1 9 8 1 1.1151e+02 5.2635e+02 ; C4 - C14 - C13 + 1 9 20 1 1.0980e+02 3.8744e+02 ; C4 - C14 - H9 + 1 9 21 1 1.0980e+02 3.8744e+02 ; C4 - C14 - H10 + 2 3 4 1 1.2002e+02 5.5731e+02 ; C7 - C8 - C9 + 2 3 15 1 1.1988e+02 4.0334e+02 ; C7 - C8 - H4 + 2 6 7 1 1.2002e+02 5.5731e+02 ; C7 - C11 - C12 + 2 6 17 1 1.1988e+02 4.0334e+02 ; C7 - C11 - H6 + 3 2 6 1 1.2002e+02 5.5731e+02 ; C8 - C7 - C11 + 3 2 14 1 1.1988e+02 4.0334e+02 ; C8 - C7 - H3 + 3 4 5 1 1.2002e+02 5.5731e+02 ; C8 - C9 - C10 + 3 4 16 1 1.1988e+02 4.0334e+02 ; C8 - C9 - H5 + 4 3 15 1 1.1988e+02 4.0334e+02 ; C9 - C8 - H4 + 4 5 7 1 1.2002e+02 5.5731e+02 ; C9 - C10 - C12 + 4 5 10 1 1.1990e+02 5.8158e+02 ; C9 - C10 - OAB + 5 4 16 1 1.1988e+02 4.0334e+02 ; C10 - C9 - H5 + 5 7 6 1 1.2002e+02 5.5731e+02 ; C10 - C12 - C11 + 5 7 8 1 1.2077e+02 5.3137e+02 ; C10 - C12 - C13 + 5 10 22 1 1.0858e+02 4.1003e+02 ; C10 - OAB - H11 + 6 2 14 1 1.1988e+02 4.0334e+02 ; C11 - C7 - H3 + 6 7 8 1 1.2077e+02 5.3137e+02 ; C11 - C12 - C13 + 7 5 10 1 1.1990e+02 5.8158e+02 ; C12 - C10 - OAB + 7 6 17 1 1.1988e+02 4.0334e+02 ; C12 - C11 - H6 + 7 8 9 1 1.1207e+02 5.2802e+02 ; C12 - C13 - C14 + 7 8 18 1 1.1047e+02 3.9162e+02 ; C12 - C13 - H7 + 7 8 19 1 1.1047e+02 3.9162e+02 ; C12 - C13 - H8 + 8 9 20 1 1.0980e+02 3.8744e+02 ; C13 - C14 - H9 + 8 9 21 1 1.0980e+02 3.8744e+02 ; C13 - C14 - H10 + 9 1 11 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H + 9 1 12 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H1 + 9 1 13 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H2 + 9 8 18 1 1.0980e+02 3.8744e+02 ; C14 - C13 - H7 + 9 8 19 1 1.0980e+02 3.8744e+02 ; C14 - C13 - H8 + 11 1 12 1 1.0758e+02 3.2970e+02 ; H - C4 - H1 + 11 1 13 1 1.0758e+02 3.2970e+02 ; H - C4 - H2 + 12 1 13 1 1.0758e+02 3.2970e+02 ; H1 - C4 - H2 + 18 8 19 1 1.0758e+02 3.2970e+02 ; H7 - C13 - H8 + 20 9 21 1 1.0758e+02 3.2970e+02 ; H9 - C14 - H10 + +[ dihedrals ] ; propers +; for gromacs 4.5 or higher, using funct 9 +; i j k l func phase kd pn + 1 9 8 7 9 0.00 0.65084 3 ; C4- C14- C13- C12 + 1 9 8 18 9 0.00 0.66944 3 ; C4- C14- C13- H7 + 1 9 8 19 9 0.00 0.66944 3 ; C4- C14- C13- H8 + 2 3 4 5 9 180.00 15.16700 2 ; C7- C8- C9- C10 + 2 3 4 16 9 180.00 15.16700 2 ; C7- C8- C9- H5 + 2 6 7 5 9 180.00 15.16700 2 ; C7- C11- C12- C10 + 2 6 7 8 9 180.00 15.16700 2 ; C7- C11- C12- C13 + 3 2 6 7 9 180.00 15.16700 2 ; C8- C7- C11- C12 + 3 2 6 17 9 180.00 15.16700 2 ; C8- C7- C11- H6 + 3 4 5 7 9 180.00 15.16700 2 ; C8- C9- C10- C12 + 3 4 5 10 9 180.00 15.16700 2 ; C8- C9- C10- OAB + 4 3 2 6 9 180.00 15.16700 2 ; C9- C8- C7- C11 + 4 3 2 14 9 180.00 15.16700 2 ; C9- C8- C7- H3 + 4 5 7 6 9 180.00 15.16700 2 ; C9- C10- C12- C11 + 4 5 7 8 9 180.00 15.16700 2 ; C9- C10- C12- C13 + 4 5 10 22 9 180.00 3.76560 2 ; C9- C10- OAB- H11 + 5 4 3 15 9 180.00 15.16700 2 ; C10- C9- C8- H4 + 5 7 6 17 9 180.00 15.16700 2 ; C10- C12- C11- H6 + 5 7 8 9 9 0.00 0.00000 0 ; C10- C12- C13- C14 + 5 7 8 18 9 0.00 0.00000 0 ; C10- C12- C13- H7 + 5 7 8 19 9 0.00 0.00000 0 ; C10- C12- C13- H8 + 6 2 3 15 9 180.00 15.16700 2 ; C11- C7- C8- H4 + 6 7 5 10 9 180.00 15.16700 2 ; C11- C12- C10- OAB + 6 7 8 9 9 0.00 0.00000 0 ; C11- C12- C13- C14 + 6 7 8 18 9 0.00 0.00000 0 ; C11- C12- C13- H7 + 6 7 8 19 9 0.00 0.00000 0 ; C11- C12- C13- H8 + 7 5 4 16 9 180.00 15.16700 2 ; C12- C10- C9- H5 + 7 5 10 22 9 180.00 3.76560 2 ; C12- C10- OAB- H11 + 7 6 2 14 9 180.00 15.16700 2 ; C12- C11- C7- H3 + 7 8 9 20 9 0.00 0.65084 3 ; C12- C13- C14- H9 + 7 8 9 21 9 0.00 0.65084 3 ; C12- C13- C14- H10 + 8 7 5 10 9 180.00 15.16700 2 ; C13- C12- C10- OAB + 8 7 6 17 9 180.00 15.16700 2 ; C13- C12- C11- H6 + 10 5 4 16 9 180.00 15.16700 2 ; OAB- C10- C9- H5 + 11 1 9 8 9 0.00 0.66944 3 ; H- C4- C14- C13 + 11 1 9 20 9 0.00 0.62760 3 ; H- C4- C14- H9 + 11 1 9 21 9 0.00 0.62760 3 ; H- C4- C14- H10 + 12 1 9 8 9 0.00 0.66944 3 ; H1- C4- C14- C13 + 12 1 9 20 9 0.00 0.62760 3 ; H1- C4- C14- H9 + 12 1 9 21 9 0.00 0.62760 3 ; H1- C4- C14- H10 + 13 1 9 8 9 0.00 0.66944 3 ; H2- C4- C14- C13 + 13 1 9 20 9 0.00 0.62760 3 ; H2- C4- C14- H9 + 13 1 9 21 9 0.00 0.62760 3 ; H2- C4- C14- H10 + 14 2 3 15 9 180.00 15.16700 2 ; H3- C7- C8- H4 + 14 2 6 17 9 180.00 15.16700 2 ; H3- C7- C11- H6 + 15 3 4 16 9 180.00 15.16700 2 ; H4- C8- C9- H5 + 18 8 9 20 9 0.00 0.62760 3 ; H7- C13- C14- H9 + 18 8 9 21 9 0.00 0.62760 3 ; H7- C13- C14- H10 + 19 8 9 20 9 0.00 0.62760 3 ; H8- C13- C14- H9 + 19 8 9 21 9 0.00 0.62760 3 ; H8- C13- C14- H10 + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 2 4 3 15 4 180.00 4.60240 2 ; C7- C9- C8- H4 + 2 7 6 17 4 180.00 4.60240 2 ; C7- C12- C11- H6 + 3 5 4 16 4 180.00 4.60240 2 ; C8- C10- C9- H5 + 3 6 2 14 4 180.00 4.60240 2 ; C8- C11- C7- H3 + 4 7 5 10 4 180.00 4.60240 2 ; C9- C12- C10- OAB + 5 6 7 8 4 180.00 4.60240 2 ; C10- C11- C12- C13
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.inpcrd Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,23 @@ +default_name + 42 + 413.7160000 -23.8940000 73.9880000 413.0110000 -23.1360000 73.0600000 + 410.4130000 -22.8270000 77.7640000 413.0830000 -24.9950000 74.5420000 + 411.1680000 -24.6150000 73.3300000 412.1350000 -21.4560000 78.2360000 + 411.7120000 -23.4970000 72.7190000 411.3590000 -22.4680000 78.7560000 + 410.6390000 -22.0230000 76.6690000 409.9160000 -22.0060000 75.3710000 + 410.3560000 -20.6120000 70.7060000 411.2760000 -21.2970000 69.7140000 + 410.9200000 -22.6950000 71.7140000 410.7700000 -21.2020000 72.0480000 + 411.0860000 -23.8010000 69.4340000 409.7500000 -20.9270000 73.1430000 + 411.8220000 -25.3760000 74.2360000 411.6890000 -21.1940000 76.9670000 + 410.3570000 -21.0800000 74.4240000 411.5380000 -22.6710000 70.3070000 + 408.9730000 -22.7740000 75.2000000 411.4870000 -23.1760000 80.2920000 + 414.7300000 -23.6320000 74.2690000 413.4810000 -22.2670000 72.6080000 + 409.6480000 -23.5890000 77.8390000 413.5900000 -25.6180000 75.2710000 + 410.1590000 -24.9450000 73.1040000 412.9630000 -20.8980000 78.6520000 + 410.4620000 -19.5230000 70.6760000 409.3110000 -20.8540000 70.4760000 + 410.8360000 -21.3960000 68.7180000 412.2480000 -20.7980000 69.6480000 + 409.9150000 -23.1650000 71.6000000 411.7370000 -20.7780000 72.3500000 + 410.0030000 -23.7210000 69.3180000 411.5930000 -23.7040000 68.4720000 + 411.3590000 -24.7350000 69.9290000 408.9340000 -21.6350000 73.0500000 + 409.3820000 -19.9130000 73.0430000 412.0760000 -20.4940000 76.3480000 + 411.1120000 -20.4360000 74.6780000 412.5590000 -22.7580000 70.4090000
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.prmtop Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,402 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 11/24/21 10:22:01 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 42 11 20 24 46 33 89 56 0 0 + 240 1 24 33 56 23 41 20 17 0 + 0 0 0 0 0 0 0 0 42 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 N17 N18 N19 N20 +O21 CL22H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40 +H41 H42 +%FLAG CHARGE +%FORMAT(5E16.8) + -4.30592949E+00 -1.43956170E+00 -1.23911640E+00 8.03967876E+00 7.94856726E+00 + -1.60902909E+00 -5.47762338E+00 -1.52338428E+00 -4.18930677E+00 1.31874785E+01 + -1.81129662E+00 1.98258624E+00 3.58614864E+00 -1.83498561E+00 1.45960623E+00 + 1.80400770E+00 -1.16804943E+01 -2.82627873E+00 -1.06946679E+01 -1.25260090E+01 + -1.19556510E+01 -3.71734920E-01 3.07956870E+00 2.51467740E+00 3.29823630E+00 + 9.49381830E-01 7.12491930E-01 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/complex.prmtop Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,19476 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:22:47 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 3941 15 1991 1991 4536 2694 8432 6711 0 0 + 21774 241 1991 2694 6711 59 119 51 42 0 + 0 0 0 0 0 0 0 0 61 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG +HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG +C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C +O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB +HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA +HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 +HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12 +HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG C O N H +CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12 +HD13CD2 HD21HD22HD23C O N H CA 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3916 3917 3918 3917 3918 3919 3920 3918 3919 + 3919 3920 3921 3922 3923 3920 3921 3922 3923 3924 + 3925 3926 3921 3922 3923 3924 3925 3926 3927 3939 + 3922 3923 3924 3925 3926 3923 3924 3925 3926 3924 + 3925 3926 3927 3928 3929 3930 3936 3939 3940 3941 + 3925 3926 3927 3939 3926 3927 3939 3927 3928 3929 + 3930 3931 3932 3933 3936 3937 3938 3939 3940 3941 + 3928 3929 3930 3931 3932 3933 3934 3935 3936 3939 + 3940 3941 3929 3930 3931 3932 3933 3939 3930 3931 + 3932 3933 3939 3931 3932 3933 3934 3935 3936 3937 + 3938 3939 3932 3933 3934 3935 3936 3933 3934 3935 + 3936 3934 3935 3936 3937 3938 3939 3940 3941 3935 + 3936 3937 3938 3939 3936 3937 3938 3939 3937 3938 + 3939 3940 3941 3938 3939 3940 3941 3939 3940 3941 + 3940 3941 3941 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +N3 H H H CT HP CT HC HC HC C O N H CT H1 CT HC HC CT +HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT +HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H CT +H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC +HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC CT HC HC +HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N H +CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC +HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC +CT HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H +CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 +O2 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N CT H1 +H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC CT HC HC +HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA +HA C OH HO CA HA CA HA C O N H CT H1 CT H1 H1 OH HO C +O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 +CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT +H1 CT HC HC C O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CT +H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT +H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C +O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT +HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT +H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C +O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 H1 OH HO +C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N +H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 +H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT +HC HC C O N H H C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC HC C O N H +CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC +CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC +HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C +O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H +CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT +H1 CT HC HC C O N H H C O N H CT H1 CT HC HC C* CW +H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT +HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 +N2 H CA N2 H H N2 H H C O N H CT H1 CT HC CT HC HC +HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C +O N H CT H1 H1 C O N H CT H1 CT HC HC CA CA HA CA HA +CA HA CA HA CA HA C O N H CT H1 CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 +CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT +H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC CC NB CR H5 NA +H CW H4 C O N H CT H1 CT HC HC C O2 O2 C O N H CT +H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CC NB CR +H5 NA H CW H4 C O N H CT H1 CT HC HC CT HC CT HC HC HC +CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O +N H CT H1 CT H1 H1 SH HS C O N H CT H1 CT HC HC HC C +O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA +CA HA CB C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N +H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H +CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC +CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 H1 C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT +HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N +H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H +H C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC +HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC +HC C O2 O2 C O N H CT H1 CT HC HC CC NB CR H5 NA H CW +H4 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT +H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP +N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA +CA HA C O N H CT H1 CT HC HC HC C O N CT H1 H1 CT HC +HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC +HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT +HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C +O N H H C O N H CT H1 H1 C O N H CT H1 CT HC HC +CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT +H1 H1 SH HS C O N H CT H1 CT HC CT HC HC HC CT HC HC HC +C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT +H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C +O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O2 +O2 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA +N2 H H N2 H H C O N H CT H1 CT HC HC CA CA HA CA HA +CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT H1 +H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT +H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S +CT H1 H1 H1 C O N H CT H1 CT HC HC C O N H H C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 +H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H +CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC +CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 SH HS C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC +HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 H1 C O +N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 +CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT +H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT H1 H1 OH HO C O N H +CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT +HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC +CT HP HP N3 H H H C O N H CT H1 CT HC HC C O2 O2 C +O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H +CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT +H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT HC +HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H +CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC +HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC +C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT HC CT HC HC HC CT HC HC +CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O +N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC +HC HC C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT +H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC +CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N +H CT H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT +HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT +HC HC C O N H H C O N H CT H1 CT HC HC CC NB CR H5 +NA H CW H4 C O N H CT H1 CT HC HC CT HC HC C O N H +H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 +H H N2 H H C O N H CT H1 CT HC HC CT HC CT HC HC HC +CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 +CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC +CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT +HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC +CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT +HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC C O N H H C O N H +CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O +N H CT H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 +H1 H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT +HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 +CT H1 H1 OH HO C O N H CT H1 CT HC HC CT H1 H1 S CT H1 +H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP +N3 H H H C O N H CT H1 CT H1 H1 SH HS C O N H CT +H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N +H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT +HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N +H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O +N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT +HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C +O2 O2 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC +C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O2 O2 +oh ho ca ca ca ha ha ca ha ca ha ca cc ss ca ca ha ca oh ho +ca ha ca ha ca cd c o ca ca ca ha ha ca ha ca ha ca os c3 +h1 h1 c3 h1 h1 n3 c3 h1 h1 c3 hc hc c3 hc hc c3 hc hc c3 h1 +h1 +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E 3 +E 3 E E E 3 E E E M E M E M E 3 E E S E +M E M E M E 3 E E 3 E 3 E E E 3 E E E M +E M E M E 3 E 3 E E E S E M E M E M E 3 +E E E M E M E M E 3 E E B E E M E M E M +E 3 E E 3 E E B E B E E M E M E M E 3 E +E 3 E E S 3 E E E M E M E M E 3 E 3 E E +E 3 E E E M E M E M E 3 E E S E M E M E +M E 3 E E E M E M E M E 3 E E 3 E 3 E E +E 3 E E E M E M E M E 3 E E 3 E 3 E E E +3 E E E M E M E M E 3 E E B E E M E M E +M E 3 E E E M E M E M E 3 E E 3 E E B E +E M E M 3 E E 3 E E B E E M E M E M 3 E +E 3 E E B E E M E M E M E M E 3 E 3 E E +E 3 E E 3 E E E M E M E M E 3 E E 3 E 3 +E E E 3 E E E M E M E M E 3 E E B B E B +E B S E S E S E M E M E M E 3 E E S E M +E M E M E 3 E E 3 E E B E E M E M E M E +3 E E B B E B E B S E S E S E M E M E M +E 3 E E B E E M E M 3 E E 3 E E B E E M +E M E M E M E 3 E 3 E E E S E M E M E M +E 3 E E 3 E E 3 E E B E B B E E B E E M +E M 3 E E 3 E E B E E M E M E M E M E 3 +E E B B E B E B E S E S E M E M E M E 3 +E E S E M E M E M E 3 E E 3 E E B E E M +E M E M E 3 E E E M E M E M E 3 E E S E +M E M E M E 3 E E 3 E E S 3 E E E M E M +E M E 3 E E 3 E E S 3 E E E M E M E M E +E M E M E M E 3 E E 3 E 3 E E E 3 E E E +M E M E M E 3 E E 3 E 3 E E E 3 E E E M +E M E M E 3 E 3 E E E S E M E M E M E 3 +E E B E B E E M E M E M E 3 E E 3 E 3 E +E E 3 E E E M E M E M E 3 E E E M E M E +M E 3 E E B E E M E M E M E 3 E E 3 E E +3 E E B E B B E E B E E M E M E M E 3 E +E 3 E E B E E M E M E M E 3 E E 3 E 3 E +E E 3 E E E M E M E M E 3 E 3 E E E 3 E +E E M E M E M E 3 E E B E S E B E B E M +E M E M E 3 E E 3 E E S 3 E E E M E M E +M E 3 E 3 E E E 3 E E 3 E E E M E M E M +E 3 E E B E B E E M E M E M E 3 E E B B +E B E S B E B E B E S E E M E M E M E 3 +E E E M E M E M E 3 E E 3 E E 3 E E 3 E +E 3 E E E M E M E M E 3 E E 3 E E 3 E E +B E B B E E B E E M E M E M E 3 E 3 E E +E 3 E E E M E M 3 E E 3 E E B E E M E M +E M E M E E M E M E M E 3 E E B B E B E +B E S E S E M E M E M E 3 E 3 E E E 3 E +E E M E M E M E 3 E E B E E M E M E M E +3 E E 3 E 3 E E E 3 E E E M E M E M E 3 +E 3 E E E S E M E M E M E 3 E E 3 E 3 E +E E 3 E E E M E M E M E 3 E E B E S E B +E B E M E M E M E 3 E E B E E M E M E M +E 3 E E 3 E E B E B E E M E M E M E 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/leap_testfile.txt Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,14 @@ +source oldff/leaprc.ff14SB +loadAmberParams frcmod.ff14SB +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberPrep sample.dat +loadAmberParams sample.dat +mol = loadPdb sample.dat +bond mol.114.ZN mol.5.SG +set mol box 12 +addIons mol Cl- 0 +addIons mol Na+ 0 +saveAmberParm mol out/saveAmberParm_topologyfilename_9_1.prmtop out/saveAmberParm_coordinatefilename_9_2.inpcrd +savePdb mol out/savePdb_filename_10_1.pdb +quit + \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand.prmtop Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,454 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:30:00 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 61 11 27 38 59 53 108 91 0 0 + 329 1 38 53 91 18 30 19 14 0 + 0 0 0 0 0 0 0 0 61 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +O11 H7 C11 C12 C13 H9 H8 C10 H6 C9 H5 C8 C7 S6 C5 C4 H4 C3 O3 H3 +C2 H2 C1 H1 C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24 +H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26 +H27 +%FLAG CHARGE +%FORMAT(5E16.8) + -9.01274958E+00 7.67158830E+00 2.44725489E+00 -3.86312760E+00 -1.24093863E+00 + 2.64405573E+00 2.50374402E+00 -2.84450103E+00 2.80076751E+00 -1.48329522E+00 + 2.58938883E+00 -1.16622720E+00 -4.42619667E+00 5.00931027E+00 -7.96314510E-01 + -3.48957045E+00 2.56023315E+00 2.52561078E+00 -9.00728289E+00 7.66247715E+00 + -2.73881169E+00 2.81716758E+00 -1.05142671E+00 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/receptor.prmtop Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,19148 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:29:33 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 3880 14 1964 1953 4477 2641 8324 6620 0 0 + 21445 240 1953 2641 6620 41 89 42 28 0 + 0 0 0 0 0 0 0 0 24 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG +HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG +C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C +O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB +HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA +HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 +HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12 +HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG C O N H +CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12 +HD13CD2 HD21HD22HD23C O N H CA 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C O N CT H1 H1 CT HC HC CT HC HC CT +H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT +H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C +O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT +HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT +H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C +O N H CT H1 CT HC HC HC C O N H CT H1 CT H1 H1 OH HO +C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N +H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 +H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT +HC HC C O N H H C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC HC C O N H +CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC +CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC +HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CC 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N H CT +H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP +N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA +CA HA C O N H CT H1 CT HC HC HC C O N CT H1 H1 CT HC +HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC +HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT +HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C +O N H H C O N H CT H1 H1 C O N H CT H1 CT HC HC +CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT +H1 H1 SH HS C O N H CT H1 CT HC CT HC HC HC CT HC HC HC +C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT +H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C +O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O2 +O2 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA +N2 H H N2 H H C O N H CT H1 CT HC HC CA CA HA CA HA +CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT H1 +H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT +H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S +CT H1 H1 H1 C O N H CT H1 CT HC HC C O N H H C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 +H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H +CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC +CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 SH HS C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC +HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 H1 C O +N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 +CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT +H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT H1 H1 OH HO C O N H +CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT +HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC +CT HP HP N3 H H H C O N H CT H1 CT HC HC C O2 O2 C +O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H +CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT +H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT HC +HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H +CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC +HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC +C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT HC CT HC HC HC CT HC HC +CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O +N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC +HC HC C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT +H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC +CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N +H CT H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT +HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT +HC HC C O N H H C O N H CT H1 CT HC HC CC NB CR H5 +NA H CW H4 C O N H CT H1 CT HC HC CT HC HC C O N H +H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 +H H N2 H H C O N H CT H1 CT HC HC CT HC CT HC HC HC +CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 +CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC +CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT +HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC +CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT +HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC C O N H H C O N H +CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O +N H CT H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 +H1 H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT +HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 +CT H1 H1 OH HO C O N H CT H1 CT HC HC CT H1 H1 S CT H1 +H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP +N3 H H H C O N H CT H1 CT H1 H1 SH HS C O N H CT +H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N +H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sarscov2_helicase_ZincBindingDomain.pdb Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,1663 @@ +ATOM 1 N ALA 1 451.649 -5.712 69.486 1.00 0.00 +ATOM 2 H1 ALA 1 450.883 -6.309 69.206 1.00 0.00 +ATOM 3 H2 ALA 1 451.742 -5.736 70.492 1.00 0.00 +ATOM 4 H3 ALA 1 452.505 -6.045 69.064 1.00 0.00 +ATOM 5 CA ALA 1 451.382 -4.305 69.037 1.00 0.00 +ATOM 6 HA ALA 1 450.489 -3.941 69.546 1.00 0.00 +ATOM 7 CB ALA 1 452.583 -3.448 69.480 1.00 0.00 +ATOM 8 HB1 ALA 1 453.487 -3.780 68.967 1.00 0.00 +ATOM 9 HB2 ALA 1 452.399 -2.399 69.241 1.00 0.00 +ATOM 10 HB3 ALA 1 452.726 -3.537 70.558 1.00 0.00 +ATOM 11 C ALA 1 451.177 -4.128 67.546 1.00 0.00 +ATOM 12 O ALA 1 450.896 -3.027 67.092 1.00 0.00 +ATOM 13 N VAL 2 451.298 -5.210 66.754 1.00 0.00 +ATOM 14 H VAL 2 451.475 -6.116 67.161 1.00 0.00 +ATOM 15 CA VAL 2 451.264 -5.158 65.309 1.00 0.00 +ATOM 16 HA VAL 2 451.033 -4.151 64.977 1.00 0.00 +ATOM 17 CB VAL 2 452.586 -5.609 64.686 1.00 0.00 +ATOM 18 HB VAL 2 452.672 -6.695 64.753 1.00 0.00 +ATOM 19 CG1 VAL 2 452.667 -5.189 63.207 1.00 0.00 +ATOM 20 HG11 VAL 2 452.654 -4.102 63.129 1.00 0.00 +ATOM 21 HG12 VAL 2 453.594 -5.566 62.774 1.00 0.00 +ATOM 22 HG13 VAL 2 451.831 -5.606 62.645 1.00 0.00 +ATOM 23 CG2 VAL 2 453.765 -4.981 65.459 1.00 0.00 +ATOM 24 HG21 VAL 2 453.849 -5.408 66.458 1.00 0.00 +ATOM 25 HG22 VAL 2 454.698 -5.192 64.934 1.00 0.00 +ATOM 26 HG23 VAL 2 453.640 -3.899 65.527 1.00 0.00 +ATOM 27 C VAL 2 450.137 -6.087 64.929 1.00 0.00 +ATOM 28 O VAL 2 449.922 -7.082 65.623 1.00 0.00 +ATOM 29 N GLY 3 449.347 -5.763 63.894 1.00 0.00 +ATOM 30 H GLY 3 449.526 -4.931 63.349 1.00 0.00 +ATOM 31 CA GLY 3 448.202 -6.590 63.544 1.00 0.00 +ATOM 32 HA2 GLY 3 448.526 -7.622 63.401 1.00 0.00 +ATOM 33 HA3 GLY 3 447.482 -6.565 64.363 1.00 0.00 +ATOM 34 C GLY 3 447.521 -6.135 62.292 1.00 0.00 +ATOM 35 O GLY 3 448.018 -5.272 61.574 1.00 0.00 +ATOM 36 N ALA 4 446.339 -6.701 61.997 1.00 0.00 +ATOM 37 H ALA 4 445.958 -7.398 62.619 1.00 0.00 +ATOM 38 CA ALA 4 445.540 -6.325 60.855 1.00 0.00 +ATOM 39 HA ALA 4 446.178 -5.964 60.047 1.00 0.00 +ATOM 40 CB ALA 4 444.767 -7.548 60.344 1.00 0.00 +ATOM 41 HB1 ALA 4 444.285 -8.067 61.175 1.00 0.00 +ATOM 42 HB2 ALA 4 444.004 -7.235 59.630 1.00 0.00 +ATOM 43 HB3 ALA 4 445.457 -8.229 59.843 1.00 0.00 +ATOM 44 C ALA 4 444.515 -5.266 61.193 1.00 0.00 +ATOM 45 O ALA 4 443.754 -5.390 62.151 1.00 0.00 +ATOM 46 N CY1 5 444.443 -4.188 60.391 1.00 0.00 +ATOM 47 HN CY1 5 445.076 -4.102 59.609 1.00 0.00 +ATOM 48 CA CY1 5 443.446 -3.151 60.572 1.00 0.00 +ATOM 49 HA CY1 5 443.649 -2.656 61.519 1.00 0.00 +ATOM 50 CB CY1 5 443.597 -2.100 59.443 1.00 0.00 +ATOM 51 HB3 CY1 5 443.538 -2.611 58.481 1.00 0.00 +ATOM 52 HB2 CY1 5 444.592 -1.667 59.526 1.00 0.00 +ATOM 53 SG CY1 5 442.360 -0.739 59.440 1.00 0.00 +ATOM 54 C CY1 5 442.003 -3.650 60.562 1.00 0.00 +ATOM 55 O CY1 5 441.581 -4.352 59.650 1.00 0.00 +ATOM 56 N VAL 6 441.181 -3.202 61.531 1.00 0.00 +ATOM 57 H VAL 6 441.551 -2.562 62.217 1.00 0.00 +ATOM 58 CA VAL 6 439.807 -3.651 61.711 1.00 0.00 +ATOM 59 HA VAL 6 439.841 -4.737 61.801 1.00 0.00 +ATOM 60 CB VAL 6 439.262 -3.088 63.028 1.00 0.00 +ATOM 61 HB VAL 6 440.042 -3.201 63.783 1.00 0.00 +ATOM 62 CG1 VAL 6 438.946 -1.586 62.913 1.00 0.00 +ATOM 63 HG11 VAL 6 438.030 -1.442 62.345 1.00 0.00 +ATOM 64 HG12 VAL 6 438.795 -1.165 63.904 1.00 0.00 +ATOM 65 HG13 VAL 6 439.765 -1.063 62.428 1.00 0.00 +ATOM 66 CG2 VAL 6 438.038 -3.872 63.542 1.00 0.00 +ATOM 67 HG21 VAL 6 438.285 -4.931 63.623 1.00 0.00 +ATOM 68 HG22 VAL 6 437.755 -3.500 64.527 1.00 0.00 +ATOM 69 HG23 VAL 6 437.192 -3.749 62.866 1.00 0.00 +ATOM 70 C VAL 6 438.894 -3.326 60.530 1.00 0.00 +ATOM 71 O VAL 6 437.857 -3.949 60.325 1.00 0.00 +ATOM 72 N LEU 7 439.268 -2.343 59.693 1.00 0.00 +ATOM 73 H LEU 7 440.138 -1.852 59.853 1.00 0.00 +ATOM 74 CA LEU 7 438.444 -1.935 58.579 1.00 0.00 +ATOM 75 HA LEU 7 437.407 -2.238 58.721 1.00 0.00 +ATOM 76 CB LEU 7 438.513 -0.402 58.537 1.00 0.00 +ATOM 77 HB2 LEU 7 439.554 -0.096 58.655 1.00 0.00 +ATOM 78 HB3 LEU 7 438.191 -0.040 57.558 1.00 0.00 +ATOM 79 CG LEU 7 437.649 0.258 59.614 1.00 0.00 +ATOM 80 HG LEU 7 437.630 -0.356 60.509 1.00 0.00 +ATOM 81 CD1 LEU 7 438.227 1.622 59.983 1.00 0.00 +ATOM 82 HD11 LEU 7 438.240 2.275 59.109 1.00 0.00 +ATOM 83 HD12 LEU 7 437.627 2.083 60.768 1.00 0.00 +ATOM 84 HD13 LEU 7 439.244 1.495 60.341 1.00 0.00 +ATOM 85 CD2 LEU 7 436.223 0.406 59.089 1.00 0.00 +ATOM 86 HD21 LEU 7 435.859 -0.544 58.697 1.00 0.00 +ATOM 87 HD22 LEU 7 435.586 0.710 59.906 1.00 0.00 +ATOM 88 HD23 LEU 7 436.184 1.160 58.301 1.00 0.00 +ATOM 89 C LEU 7 438.895 -2.422 57.218 1.00 0.00 +ATOM 90 O LEU 7 438.073 -2.696 56.350 1.00 0.00 +ATOM 91 N CY1 8 440.216 -2.516 56.980 1.00 0.00 +ATOM 92 HN CY1 8 440.876 -2.274 57.707 1.00 0.00 +ATOM 93 CA CY1 8 440.734 -2.778 55.645 1.00 0.00 +ATOM 94 HA CY1 8 439.932 -3.089 54.976 1.00 0.00 +ATOM 95 CB CY1 8 441.394 -1.500 55.041 1.00 0.00 +ATOM 96 HB3 CY1 8 440.664 -0.690 55.069 1.00 0.00 +ATOM 97 HB2 CY1 8 441.628 -1.690 53.992 1.00 0.00 +ATOM 98 SG CY1 8 442.927 -0.929 55.864 1.00 0.00 +ATOM 99 C CY1 8 441.758 -3.880 55.649 1.00 0.00 +ATOM 100 O CY1 8 442.398 -4.140 54.634 1.00 0.00 +ATOM 101 N ASN 9 441.979 -4.516 56.811 1.00 0.00 +ATOM 102 H ASN 9 441.458 -4.214 57.622 1.00 0.00 +ATOM 103 CA ASN 9 442.845 -5.661 57.000 1.00 0.00 +ATOM 104 HA ASN 9 442.736 -5.911 58.054 1.00 0.00 +ATOM 105 CB ASN 9 442.332 -6.878 56.184 1.00 0.00 +ATOM 106 HB2 ASN 9 441.272 -6.756 55.955 1.00 0.00 +ATOM 107 HB3 ASN 9 442.876 -6.951 55.241 1.00 0.00 +ATOM 108 CG ASN 9 442.475 -8.159 56.994 1.00 0.00 +ATOM 109 OD1 ASN 9 441.910 -8.288 58.081 1.00 0.00 +ATOM 110 ND2 ASN 9 443.232 -9.147 56.474 1.00 0.00 +ATOM 111 HD21 ASN 9 443.363 -9.994 57.004 1.00 0.00 +ATOM 112 HD22 ASN 9 443.679 -9.024 55.579 1.00 0.00 +ATOM 113 C ASN 9 444.345 -5.426 56.797 1.00 0.00 +ATOM 114 O ASN 9 445.158 -6.284 57.129 1.00 0.00 +ATOM 115 N SER 10 444.776 -4.254 56.269 1.00 0.00 +ATOM 116 H SER 10 444.096 -3.553 56.003 1.00 0.00 +ATOM 117 CA SER 10 446.186 -3.929 56.087 1.00 0.00 +ATOM 118 HA SER 10 446.603 -4.657 55.390 1.00 0.00 +ATOM 119 CB SER 10 446.484 -2.517 55.526 1.00 0.00 +ATOM 120 HB2 SER 10 446.313 -1.770 56.302 1.00 0.00 +ATOM 121 HB3 SER 10 447.530 -2.472 55.221 1.00 0.00 +ATOM 122 OG SER 10 445.652 -2.199 54.421 1.00 0.00 +ATOM 123 HG SER 10 445.490 -3.001 53.918 1.00 0.00 +ATOM 124 C SER 10 446.971 -3.986 57.375 1.00 0.00 +ATOM 125 O SER 10 446.491 -3.565 58.428 1.00 0.00 +ATOM 126 N GLN 11 448.210 -4.503 57.307 1.00 0.00 +ATOM 127 H GLN 11 448.567 -4.809 56.415 1.00 0.00 +ATOM 128 CA GLN 11 449.085 -4.605 58.453 1.00 0.00 +ATOM 129 HA GLN 11 448.521 -5.138 59.214 1.00 0.00 +ATOM 130 CB GLN 11 450.332 -5.452 58.100 1.00 0.00 +ATOM 131 HB2 GLN 11 450.244 -5.820 57.076 1.00 0.00 +ATOM 132 HB3 GLN 11 451.221 -4.822 58.128 1.00 0.00 +ATOM 133 CG GLN 11 450.566 -6.681 59.018 1.00 0.00 +ATOM 134 HG2 GLN 11 451.385 -7.266 58.598 1.00 0.00 +ATOM 135 HG3 GLN 11 450.885 -6.314 59.995 1.00 0.00 +ATOM 136 CD GLN 11 449.365 -7.618 59.235 1.00 0.00 +ATOM 137 OE1 GLN 11 449.260 -8.268 60.276 1.00 0.00 +ATOM 138 NE2 GLN 11 448.445 -7.721 58.251 1.00 0.00 +ATOM 139 HE21 GLN 11 448.565 -7.205 57.394 1.00 0.00 +ATOM 140 HE22 GLN 11 447.627 -8.294 58.398 1.00 0.00 +ATOM 141 C GLN 11 449.444 -3.248 59.028 1.00 0.00 +ATOM 142 O GLN 11 449.590 -2.268 58.301 1.00 0.00 +ATOM 143 N THR 12 449.529 -3.148 60.357 1.00 0.00 +ATOM 144 H THR 12 449.375 -3.966 60.930 1.00 0.00 +ATOM 145 CA THR 12 449.638 -1.861 61.028 1.00 0.00 +ATOM 146 HA THR 12 450.287 -1.205 60.445 1.00 0.00 +ATOM 147 CB THR 12 448.294 -1.143 61.233 1.00 0.00 +ATOM 148 HB THR 12 447.881 -0.944 60.246 1.00 0.00 +ATOM 149 CG2 THR 12 447.286 -2.025 61.987 1.00 0.00 +ATOM 150 HG21 THR 12 447.683 -2.348 62.946 1.00 0.00 +ATOM 151 HG22 THR 12 446.371 -1.460 62.161 1.00 0.00 +ATOM 152 HG23 THR 12 447.025 -2.891 61.382 1.00 0.00 +ATOM 153 OG1 THR 12 448.436 0.100 61.929 1.00 0.00 +ATOM 154 HG1 THR 12 447.570 0.521 61.984 1.00 0.00 +ATOM 155 C THR 12 450.274 -2.070 62.374 1.00 0.00 +ATOM 156 O THR 12 450.214 -3.156 62.943 1.00 0.00 +ATOM 157 N SER 13 450.886 -1.013 62.933 1.00 0.00 +ATOM 158 H SER 13 450.903 -0.137 62.429 1.00 0.00 +ATOM 159 CA SER 13 451.430 -1.025 64.281 1.00 0.00 +ATOM 160 HA SER 13 451.395 -2.033 64.688 1.00 0.00 +ATOM 161 CB SER 13 452.906 -0.557 64.324 1.00 0.00 +ATOM 162 HB2 SER 13 453.296 -0.653 65.338 1.00 0.00 +ATOM 163 HB3 SER 13 453.495 -1.207 63.676 1.00 0.00 +ATOM 164 OG SER 13 453.069 0.799 63.881 1.00 0.00 +ATOM 165 HG SER 13 452.646 1.375 64.524 1.00 0.00 +ATOM 166 C SER 13 450.661 -0.132 65.218 1.00 0.00 +ATOM 167 O SER 13 451.108 0.129 66.336 1.00 0.00 +ATOM 168 N LEU 14 449.497 0.365 64.781 1.00 0.00 +ATOM 169 H LEU 14 449.160 0.098 63.866 1.00 0.00 +ATOM 170 CA LEU 14 448.724 1.350 65.502 1.00 0.00 +ATOM 171 HA LEU 14 449.271 1.660 66.388 1.00 0.00 +ATOM 172 CB LEU 14 448.455 2.613 64.650 1.00 0.00 +ATOM 173 HB2 LEU 14 447.796 2.334 63.838 1.00 0.00 +ATOM 174 HB3 LEU 14 447.935 3.355 65.258 1.00 0.00 +ATOM 175 CG LEU 14 449.708 3.252 64.031 1.00 0.00 +ATOM 176 HG LEU 14 450.297 2.486 63.526 1.00 0.00 +ATOM 177 CD1 LEU 14 449.312 4.280 62.963 1.00 0.00 +ATOM 178 HD11 LEU 14 448.682 5.052 63.406 1.00 0.00 +ATOM 179 HD12 LEU 14 450.200 4.740 62.532 1.00 0.00 +ATOM 180 HD13 LEU 14 448.754 3.787 62.166 1.00 0.00 +ATOM 181 CD2 LEU 14 450.580 3.903 65.106 1.00 0.00 +ATOM 182 HD21 LEU 14 450.842 3.177 65.874 1.00 0.00 +ATOM 183 HD22 LEU 14 451.497 4.260 64.645 1.00 0.00 +ATOM 184 HD23 LEU 14 450.056 4.740 65.564 1.00 0.00 +ATOM 185 C LEU 14 447.373 0.818 65.935 1.00 0.00 +ATOM 186 O LEU 14 446.705 0.048 65.240 1.00 0.00 +ATOM 187 N ARG 15 446.934 1.256 67.124 1.00 0.00 +ATOM 188 H ARG 15 447.530 1.880 67.650 1.00 0.00 +ATOM 189 CA ARG 15 445.597 1.057 67.639 1.00 0.00 +ATOM 190 HA ARG 15 444.930 0.741 66.840 1.00 0.00 +ATOM 191 CB ARG 15 445.590 0.027 68.799 1.00 0.00 +ATOM 192 HB2 ARG 15 446.229 0.418 69.590 1.00 0.00 +ATOM 193 HB3 ARG 15 444.580 -0.049 69.205 1.00 0.00 +ATOM 194 CG ARG 15 446.067 -1.388 68.411 1.00 0.00 +ATOM 195 HG2 ARG 15 445.247 -1.903 67.913 1.00 0.00 +ATOM 196 HG3 ARG 15 446.900 -1.334 67.711 1.00 0.00 +ATOM 197 CD ARG 15 446.506 -2.221 69.612 1.00 0.00 +ATOM 198 HD2 ARG 15 445.737 -2.180 70.384 1.00 0.00 +ATOM 199 HD3 ARG 15 446.665 -3.254 69.303 1.00 0.00 +ATOM 200 NE ARG 15 447.802 -1.630 70.089 1.00 0.00 +ATOM 201 HE ARG 15 448.365 -1.149 69.401 1.00 0.00 +ATOM 202 CZ ARG 15 448.246 -1.690 71.348 1.00 0.00 +ATOM 203 NH1 ARG 15 447.553 -2.309 72.300 1.00 0.00 +ATOM 204 HH11 ARG 15 447.973 -2.446 73.205 1.00 0.00 +ATOM 205 HH12 ARG 15 446.639 -2.687 72.098 1.00 0.00 +ATOM 206 NH2 ARG 15 449.418 -1.141 71.655 1.00 0.00 +ATOM 207 HH21 ARG 15 449.943 -0.651 70.943 1.00 0.00 +ATOM 208 HH22 ARG 15 449.769 -1.170 72.599 1.00 0.00 +ATOM 209 C ARG 15 445.110 2.375 68.209 1.00 0.00 +ATOM 210 O ARG 15 445.907 3.215 68.625 1.00 0.00 +ATOM 211 N CY4 16 443.788 2.613 68.293 1.00 0.00 +ATOM 212 HN CY4 16 443.119 1.934 67.958 1.00 0.00 +ATOM 213 CA CY4 16 443.311 3.779 69.019 1.00 0.00 +ATOM 214 HA CY4 16 444.025 4.597 68.918 1.00 0.00 +ATOM 215 CB CY4 16 441.972 4.308 68.474 1.00 0.00 +ATOM 216 HB3 CY4 16 441.173 3.602 68.703 1.00 0.00 +ATOM 217 HB2 CY4 16 442.046 4.405 67.390 1.00 0.00 +ATOM 218 SG CY4 16 441.584 5.951 69.175 1.00 0.00 +ATOM 219 C CY4 16 443.150 3.442 70.495 1.00 0.00 +ATOM 220 O CY4 16 442.513 2.453 70.850 1.00 0.00 +ATOM 221 N GLY 17 443.719 4.254 71.409 1.00 0.00 +ATOM 222 H GLY 17 444.239 5.064 71.104 1.00 0.00 +ATOM 223 CA GLY 17 443.633 3.960 72.835 1.00 0.00 +ATOM 224 HA2 GLY 17 443.658 2.882 72.998 1.00 0.00 +ATOM 225 HA3 GLY 17 444.507 4.392 73.320 1.00 0.00 +ATOM 226 C GLY 17 442.410 4.514 73.484 1.00 0.00 +ATOM 227 O GLY 17 442.063 4.120 74.590 1.00 0.00 +ATOM 228 N ALA 18 441.728 5.456 72.816 1.00 0.00 +ATOM 229 H ALA 18 442.075 5.760 71.916 1.00 0.00 +ATOM 230 CA ALA 18 440.457 5.972 73.276 1.00 0.00 +ATOM 231 HA ALA 18 440.542 6.244 74.330 1.00 0.00 +ATOM 232 CB ALA 18 440.121 7.239 72.480 1.00 0.00 +ATOM 233 HB1 ALA 18 440.573 7.218 71.493 1.00 0.00 +ATOM 234 HB2 ALA 18 439.042 7.377 72.421 1.00 0.00 +ATOM 235 HB3 ALA 18 440.541 8.097 73.008 1.00 0.00 +ATOM 236 C ALA 18 439.298 4.993 73.142 1.00 0.00 +ATOM 237 O ALA 18 438.401 4.919 73.980 1.00 0.00 +ATOM 238 N CY4 19 439.289 4.217 72.043 1.00 0.00 +ATOM 239 HN CY4 19 440.087 4.221 71.424 1.00 0.00 +ATOM 240 CA CY4 19 438.253 3.250 71.749 1.00 0.00 +ATOM 241 HA CY4 19 437.278 3.692 71.962 1.00 0.00 +ATOM 242 CB CY4 19 438.274 2.807 70.253 1.00 0.00 +ATOM 243 HB3 CY4 19 437.396 2.192 70.051 1.00 0.00 +ATOM 244 HB2 CY4 19 439.160 2.200 70.085 1.00 0.00 +ATOM 245 SG CY4 19 438.331 4.170 69.070 1.00 0.00 +ATOM 246 C CY4 19 438.473 2.024 72.631 1.00 0.00 +ATOM 247 O CY4 19 439.539 1.415 72.597 1.00 0.00 +ATOM 248 N ILE 20 437.481 1.619 73.448 1.00 0.00 +ATOM 249 H ILE 20 436.608 2.127 73.433 1.00 0.00 +ATOM 250 CA ILE 20 437.650 0.621 74.506 1.00 0.00 +ATOM 251 HA ILE 20 438.430 1.013 75.162 1.00 0.00 +ATOM 252 CB ILE 20 436.398 0.441 75.346 1.00 0.00 +ATOM 253 HB ILE 20 436.533 -0.419 76.005 1.00 0.00 +ATOM 254 CG2 ILE 20 436.260 1.688 76.231 1.00 0.00 +ATOM 255 HG21 ILE 20 436.095 2.579 75.622 1.00 0.00 +ATOM 256 HG22 ILE 20 435.416 1.569 76.910 1.00 0.00 +ATOM 257 HG23 ILE 20 437.159 1.825 76.833 1.00 0.00 +ATOM 258 CG1 ILE 20 435.133 0.234 74.487 1.00 0.00 +ATOM 259 HG12 ILE 20 434.851 1.153 73.971 1.00 0.00 +ATOM 260 HG13 ILE 20 435.341 -0.527 73.735 1.00 0.00 +ATOM 261 CD1 ILE 20 433.949 -0.264 75.316 1.00 0.00 +ATOM 262 HD11 ILE 20 434.284 -0.962 76.083 1.00 0.00 +ATOM 263 HD12 ILE 20 433.450 0.580 75.794 1.00 0.00 +ATOM 264 HD13 ILE 20 433.241 -0.765 74.659 1.00 0.00 +ATOM 265 C ILE 20 438.130 -0.763 74.119 1.00 0.00 +ATOM 266 O ILE 20 438.783 -1.439 74.912 1.00 0.00 +ATOM 267 N ARG 21 437.849 -1.254 72.900 1.00 0.00 +ATOM 268 H ARG 21 437.303 -0.716 72.242 1.00 0.00 +ATOM 269 CA ARG 21 438.354 -2.554 72.510 1.00 0.00 +ATOM 270 HA ARG 21 438.476 -3.176 73.392 1.00 0.00 +ATOM 271 CB ARG 21 437.369 -3.277 71.556 1.00 0.00 +ATOM 272 HB2 ARG 21 437.270 -2.685 70.644 1.00 0.00 +ATOM 273 HB3 ARG 21 437.798 -4.238 71.267 1.00 0.00 +ATOM 274 CG ARG 21 435.944 -3.549 72.106 1.00 0.00 +ATOM 275 HG2 ARG 21 435.418 -2.597 72.184 1.00 0.00 +ATOM 276 HG3 ARG 21 435.426 -4.116 71.337 1.00 0.00 +ATOM 277 CD ARG 21 435.776 -4.281 73.452 1.00 0.00 +ATOM 278 HD2 ARG 21 435.702 -3.534 74.243 1.00 0.00 +ATOM 279 HD3 ARG 21 434.862 -4.872 73.456 1.00 0.00 +ATOM 280 NE ARG 21 436.972 -5.119 73.729 1.00 0.00 +ATOM 281 HE ARG 21 437.727 -4.673 74.227 1.00 0.00 +ATOM 282 CZ ARG 21 437.085 -6.424 73.475 1.00 0.00 +ATOM 283 NH1 ARG 21 436.185 -7.072 72.784 1.00 0.00 +ATOM 284 HH11 ARG 21 436.303 -8.053 72.584 1.00 0.00 +ATOM 285 HH12 ARG 21 435.442 -6.560 72.352 1.00 0.00 +ATOM 286 NH2 ARG 21 438.168 -7.023 73.935 1.00 0.00 +ATOM 287 HH21 ARG 21 438.833 -6.512 74.494 1.00 0.00 +ATOM 288 HH22 ARG 21 438.306 -8.006 73.763 1.00 0.00 +ATOM 289 C ARG 21 439.726 -2.482 71.865 1.00 0.00 +ATOM 290 O ARG 21 440.265 -3.505 71.452 1.00 0.00 +ATOM 291 N ARG 22 440.343 -1.280 71.811 1.00 0.00 +ATOM 292 H ARG 22 439.858 -0.479 72.189 1.00 0.00 +ATOM 293 CA ARG 22 441.668 -1.033 71.256 1.00 0.00 +ATOM 294 HA ARG 22 441.767 0.048 71.166 1.00 0.00 +ATOM 295 CB ARG 22 442.755 -1.495 72.262 1.00 0.00 +ATOM 296 HB2 ARG 22 442.437 -2.424 72.738 1.00 0.00 +ATOM 297 HB3 ARG 22 443.702 -1.691 71.761 1.00 0.00 +ATOM 298 CG ARG 22 443.070 -0.435 73.342 1.00 0.00 +ATOM 299 HG2 ARG 22 443.761 0.291 72.913 1.00 0.00 +ATOM 300 HG3 ARG 22 442.155 0.092 73.617 1.00 0.00 +ATOM 301 CD ARG 22 443.670 -1.043 74.619 1.00 0.00 +ATOM 302 HD2 ARG 22 442.872 -1.460 75.235 1.00 0.00 +ATOM 303 HD3 ARG 22 444.349 -1.845 74.330 1.00 0.00 +ATOM 304 NE ARG 22 444.415 0.020 75.386 1.00 0.00 +ATOM 305 HE ARG 22 443.981 0.930 75.448 1.00 0.00 +ATOM 306 CZ ARG 22 445.616 -0.157 75.958 1.00 0.00 +ATOM 307 NH1 ARG 22 446.239 -1.333 75.931 1.00 0.00 +ATOM 308 HH11 ARG 22 445.783 -2.130 75.515 1.00 0.00 +ATOM 309 HH12 ARG 22 447.124 -1.444 76.401 1.00 0.00 +ATOM 310 NH2 ARG 22 446.221 0.871 76.550 1.00 0.00 +ATOM 311 HH21 ARG 22 445.741 1.755 76.634 1.00 0.00 +ATOM 312 HH22 ARG 22 447.134 0.757 76.963 1.00 0.00 +ATOM 313 C ARG 22 441.900 -1.574 69.842 1.00 0.00 +ATOM 314 O ARG 22 442.896 -2.263 69.599 1.00 0.00 +ATOM 315 N PRO 23 441.015 -1.281 68.885 1.00 0.00 +ATOM 316 CD PRO 23 440.001 -0.229 68.986 1.00 0.00 +ATOM 317 HD2 PRO 23 440.401 0.650 69.489 1.00 0.00 +ATOM 318 HD3 PRO 23 439.119 -0.609 69.503 1.00 0.00 +ATOM 319 CG PRO 23 439.646 0.115 67.547 1.00 0.00 +ATOM 320 HG2 PRO 23 440.330 0.873 67.161 1.00 0.00 +ATOM 321 HG3 PRO 23 438.614 0.452 67.472 1.00 0.00 +ATOM 322 CB PRO 23 439.868 -1.215 66.828 1.00 0.00 +ATOM 323 HB2 PRO 23 440.050 -1.065 65.765 1.00 0.00 +ATOM 324 HB3 PRO 23 439.007 -1.867 66.976 1.00 0.00 +ATOM 325 CA PRO 23 441.091 -1.814 67.537 1.00 0.00 +ATOM 326 HA PRO 23 441.000 -2.901 67.561 1.00 0.00 +ATOM 327 C PRO 23 442.354 -1.425 66.813 1.00 0.00 +ATOM 328 O PRO 23 442.760 -0.262 66.849 1.00 0.00 +ATOM 329 N PHE 24 442.969 -2.394 66.119 1.00 0.00 +ATOM 330 H PHE 24 442.568 -3.320 66.123 1.00 0.00 +ATOM 331 CA PHE 24 443.995 -2.137 65.137 1.00 0.00 +ATOM 332 HA PHE 24 444.820 -1.623 65.628 1.00 0.00 +ATOM 333 CB PHE 24 444.526 -3.469 64.557 1.00 0.00 +ATOM 334 HB2 PHE 24 443.684 -4.115 64.311 1.00 0.00 +ATOM 335 HB3 PHE 24 445.096 -3.274 63.648 1.00 0.00 +ATOM 336 CG PHE 24 445.419 -4.142 65.552 1.00 0.00 +ATOM 337 CD1 PHE 24 446.740 -3.698 65.699 1.00 0.00 +ATOM 338 HD1 PHE 24 447.101 -2.870 65.107 1.00 0.00 +ATOM 339 CE1 PHE 24 447.594 -4.307 66.623 1.00 0.00 +ATOM 340 HE1 PHE 24 448.604 -3.954 66.718 1.00 0.00 +ATOM 341 CZ PHE 24 447.138 -5.374 67.407 1.00 0.00 +ATOM 342 HZ PHE 24 447.800 -5.847 68.116 1.00 0.00 +ATOM 343 CE2 PHE 24 445.821 -5.829 67.263 1.00 0.00 +ATOM 344 HE2 PHE 24 445.465 -6.658 67.857 1.00 0.00 +ATOM 345 CD2 PHE 24 444.966 -5.213 66.339 1.00 0.00 +ATOM 346 HD2 PHE 24 443.950 -5.567 66.234 1.00 0.00 +ATOM 347 C PHE 24 443.502 -1.258 63.996 1.00 0.00 +ATOM 348 O PHE 24 442.467 -1.511 63.378 1.00 0.00 +ATOM 349 N LEU 25 444.252 -0.188 63.689 1.00 0.00 +ATOM 350 H LEU 25 445.100 -0.009 64.208 1.00 0.00 +ATOM 351 CA LEU 25 443.880 0.768 62.671 1.00 0.00 +ATOM 352 HA LEU 25 443.181 0.308 61.981 1.00 0.00 +ATOM 353 CB LEU 25 443.265 2.055 63.286 1.00 0.00 +ATOM 354 HB2 LEU 25 443.836 2.343 64.170 1.00 0.00 +ATOM 355 HB3 LEU 25 443.358 2.859 62.555 1.00 0.00 +ATOM 356 CG LEU 25 441.771 1.930 63.649 1.00 0.00 +ATOM 357 HG LEU 25 441.648 1.154 64.405 1.00 0.00 +ATOM 358 CD1 LEU 25 441.231 3.250 64.208 1.00 0.00 +ATOM 359 HD11 LEU 25 441.200 4.009 63.425 1.00 0.00 +ATOM 360 HD12 LEU 25 440.225 3.098 64.600 1.00 0.00 +ATOM 361 HD13 LEU 25 441.872 3.598 65.019 1.00 0.00 +ATOM 362 CD2 LEU 25 440.942 1.567 62.413 1.00 0.00 +ATOM 363 HD21 LEU 25 441.175 0.571 62.052 1.00 0.00 +ATOM 364 HD22 LEU 25 439.883 1.587 62.670 1.00 0.00 +ATOM 365 HD23 LEU 25 441.129 2.289 61.619 1.00 0.00 +ATOM 366 C LEU 25 445.088 1.116 61.839 1.00 0.00 +ATOM 367 O LEU 25 446.133 1.500 62.346 1.00 0.00 +ATOM 368 N CY1 26 445.012 0.969 60.500 1.00 0.00 +ATOM 369 HN CY1 26 444.160 0.624 60.080 1.00 0.00 +ATOM 370 CA CY1 26 446.128 1.312 59.638 1.00 0.00 +ATOM 371 HA CY1 26 447.033 0.912 60.074 1.00 0.00 +ATOM 372 CB CY1 26 446.017 0.688 58.219 1.00 0.00 +ATOM 373 HB3 CY1 26 445.708 -0.353 58.301 1.00 0.00 +ATOM 374 HB2 CY1 26 447.012 0.693 57.775 1.00 0.00 +ATOM 375 SG CY1 26 444.877 1.579 57.082 1.00 0.00 +ATOM 376 C CY1 26 446.327 2.803 59.527 1.00 0.00 +ATOM 377 O CY1 26 445.463 3.575 59.920 1.00 0.00 +ATOM 378 N CYS 27 447.445 3.245 58.932 1.00 0.00 +ATOM 379 H CYS 27 448.109 2.570 58.586 1.00 0.00 +ATOM 380 CA CYS 27 447.806 4.648 58.865 1.00 0.00 +ATOM 381 HA CYS 27 447.990 4.978 59.889 1.00 0.00 +ATOM 382 CB CYS 27 449.128 4.802 58.081 1.00 0.00 +ATOM 383 HB2 CYS 27 448.975 4.548 57.034 1.00 0.00 +ATOM 384 HB3 CYS 27 449.466 5.835 58.134 1.00 0.00 +ATOM 385 SG CYS 27 450.410 3.705 58.790 1.00 0.00 +ATOM 386 HG CYS 27 449.824 2.548 58.469 1.00 0.00 +ATOM 387 C CYS 27 446.752 5.567 58.268 1.00 0.00 +ATOM 388 O CYS 27 446.483 6.628 58.827 1.00 0.00 +ATOM 389 N LYS 28 446.093 5.169 57.159 1.00 0.00 +ATOM 390 H LYS 28 446.302 4.270 56.748 1.00 0.00 +ATOM 391 CA LYS 28 444.963 5.916 56.627 1.00 0.00 +ATOM 392 HA LYS 28 445.251 6.964 56.548 1.00 0.00 +ATOM 393 CB LYS 28 444.624 5.417 55.198 1.00 0.00 +ATOM 394 HB2 LYS 28 444.339 4.365 55.249 1.00 0.00 +ATOM 395 HB3 LYS 28 443.771 5.982 54.819 1.00 0.00 +ATOM 396 CG LYS 28 445.793 5.564 54.208 1.00 0.00 +ATOM 397 HG2 LYS 28 446.010 6.625 54.082 1.00 0.00 +ATOM 398 HG3 LYS 28 446.681 5.090 54.614 1.00 0.00 +ATOM 399 CD LYS 28 445.502 4.962 52.823 1.00 0.00 +ATOM 400 HD2 LYS 28 445.194 3.927 52.972 1.00 0.00 +ATOM 401 HD3 LYS 28 444.681 5.503 52.350 1.00 0.00 +ATOM 402 CE LYS 28 446.731 4.978 51.903 1.00 0.00 +ATOM 403 HE2 LYS 28 446.926 5.998 51.569 1.00 0.00 +ATOM 404 HE3 LYS 28 447.593 4.615 52.465 1.00 0.00 +ATOM 405 NZ LYS 28 446.516 4.091 50.738 1.00 0.00 +ATOM 406 HZ1 LYS 28 446.332 3.152 51.064 1.00 0.00 +ATOM 407 HZ2 LYS 28 445.714 4.405 50.212 1.00 0.00 +ATOM 408 HZ3 LYS 28 447.335 4.083 50.149 1.00 0.00 +ATOM 409 C LYS 28 443.715 5.853 57.509 1.00 0.00 +ATOM 410 O LYS 28 443.213 6.876 57.957 1.00 0.00 +ATOM 411 N CY1 29 443.238 4.647 57.894 1.00 0.00 +ATOM 412 HN CY1 29 443.682 3.804 57.561 1.00 0.00 +ATOM 413 CA CY1 29 442.017 4.515 58.687 1.00 0.00 +ATOM 414 HA CY1 29 441.221 5.046 58.166 1.00 0.00 +ATOM 415 CB CY1 29 441.571 3.039 58.819 1.00 0.00 +ATOM 416 HB3 CY1 29 440.651 3.015 59.402 1.00 0.00 +ATOM 417 HB2 CY1 29 442.337 2.479 59.358 1.00 0.00 +ATOM 418 SG CY1 29 441.252 2.245 57.212 1.00 0.00 +ATOM 419 C CY1 29 442.107 5.096 60.089 1.00 0.00 +ATOM 420 O CY1 29 441.122 5.547 60.670 1.00 0.00 +ATOM 421 N CYS 30 443.311 5.102 60.684 1.00 0.00 +ATOM 422 H CYS 30 444.096 4.716 60.185 1.00 0.00 +ATOM 423 CA CYS 30 443.573 5.789 61.928 1.00 0.00 +ATOM 424 HA CYS 30 442.870 5.418 62.674 1.00 0.00 +ATOM 425 CB CYS 30 445.002 5.474 62.418 1.00 0.00 +ATOM 426 HB2 CYS 30 445.169 4.399 62.345 1.00 0.00 +ATOM 427 HB3 CYS 30 445.739 5.982 61.796 1.00 0.00 +ATOM 428 SG CYS 30 445.226 5.944 64.170 1.00 0.00 +ATOM 429 HG CYS 30 445.337 7.262 63.948 1.00 0.00 +ATOM 430 C CYS 30 443.388 7.291 61.802 1.00 0.00 +ATOM 431 O CYS 30 442.767 7.920 62.651 1.00 0.00 +ATOM 432 N TYR 31 443.877 7.897 60.704 1.00 0.00 +ATOM 433 H TYR 31 444.358 7.346 60.007 1.00 0.00 +ATOM 434 CA TYR 31 443.675 9.306 60.423 1.00 0.00 +ATOM 435 HA TYR 31 444.034 9.874 61.280 1.00 0.00 +ATOM 436 CB TYR 31 444.540 9.733 59.206 1.00 0.00 +ATOM 437 HB2 TYR 31 445.583 9.508 59.417 1.00 0.00 +ATOM 438 HB3 TYR 31 444.252 9.152 58.332 1.00 0.00 +ATOM 439 CG TYR 31 444.413 11.200 58.867 1.00 0.00 +ATOM 440 CD1 TYR 31 445.353 12.145 59.315 1.00 0.00 +ATOM 441 HD1 TYR 31 446.193 11.827 59.916 1.00 0.00 +ATOM 442 CE1 TYR 31 445.198 13.504 58.995 1.00 0.00 +ATOM 443 HE1 TYR 31 445.921 14.226 59.344 1.00 0.00 +ATOM 444 CZ TYR 31 444.101 13.922 58.233 1.00 0.00 +ATOM 445 OH TYR 31 443.933 15.282 57.917 1.00 0.00 +ATOM 446 HH TYR 31 444.586 15.844 58.338 1.00 0.00 +ATOM 447 CE2 TYR 31 443.173 12.989 57.765 1.00 0.00 +ATOM 448 HE2 TYR 31 442.330 13.310 57.171 1.00 0.00 +ATOM 449 CD2 TYR 31 443.338 11.634 58.072 1.00 0.00 +ATOM 450 HD2 TYR 31 442.618 10.918 57.699 1.00 0.00 +ATOM 451 C TYR 31 442.209 9.642 60.210 1.00 0.00 +ATOM 452 O TYR 31 441.709 10.572 60.840 1.00 0.00 +ATOM 453 N ASP 32 441.484 8.856 59.383 1.00 0.00 +ATOM 454 H ASP 32 441.948 8.098 58.899 1.00 0.00 +ATOM 455 CA ASP 32 440.075 9.062 59.093 1.00 0.00 +ATOM 456 HA ASP 32 439.948 10.028 58.603 1.00 0.00 +ATOM 457 CB ASP 32 439.561 7.944 58.152 1.00 0.00 +ATOM 458 HB2 ASP 32 439.650 6.976 58.648 1.00 0.00 +ATOM 459 HB3 ASP 32 438.512 8.142 57.942 1.00 0.00 +ATOM 460 CG ASP 32 440.316 7.904 56.836 1.00 0.00 +ATOM 461 OD1 ASP 32 440.565 6.768 56.351 1.00 0.00 +ATOM 462 OD2 ASP 32 440.646 8.995 56.311 1.00 0.00 +ATOM 463 C ASP 32 439.222 9.034 60.359 1.00 0.00 +ATOM 464 O ASP 32 438.350 9.874 60.584 1.00 0.00 +ATOM 465 N HD2 33 439.510 8.061 61.245 1.00 0.00 +ATOM 466 H HD2 33 440.218 7.379 61.008 1.00 0.00 +ATOM 467 CA HD2 33 438.903 7.969 62.556 1.00 0.00 +ATOM 468 HA HD2 33 437.823 7.980 62.420 1.00 0.00 +ATOM 469 CB HD2 33 439.290 6.613 63.191 1.00 0.00 +ATOM 470 HB2 HD2 33 438.903 5.806 62.567 1.00 0.00 +ATOM 471 HB3 HD2 33 440.377 6.527 63.215 1.00 0.00 +ATOM 472 CG HD2 33 438.774 6.429 64.582 1.00 0.00 +ATOM 473 ND1 HD2 33 437.417 6.495 64.818 1.00 0.00 +ATOM 474 HD1 HD2 33 436.683 6.606 64.129 1.00 0.00 +ATOM 475 CE1 HD2 33 437.285 6.394 66.118 1.00 0.00 +ATOM 476 HE1 HD2 33 436.334 6.391 66.631 1.00 0.00 +ATOM 477 NE2 HD2 33 438.483 6.268 66.728 1.00 0.00 +ATOM 478 CD2 HD2 33 439.449 6.289 65.749 1.00 0.00 +ATOM 479 HD2 HD2 33 440.520 6.243 65.885 1.00 0.00 +ATOM 480 C HD2 33 439.262 9.104 63.519 1.00 0.00 +ATOM 481 O HD2 33 438.388 9.763 64.076 1.00 0.00 +ATOM 482 N VAL 34 440.560 9.406 63.750 1.00 0.00 +ATOM 483 H VAL 34 441.293 8.886 63.288 1.00 0.00 +ATOM 484 CA VAL 34 440.924 10.391 64.764 1.00 0.00 +ATOM 485 HA VAL 34 440.313 10.159 65.638 1.00 0.00 +ATOM 486 CB VAL 34 442.370 10.327 65.263 1.00 0.00 +ATOM 487 HB VAL 34 442.461 10.995 66.121 1.00 0.00 +ATOM 488 CG1 VAL 34 442.715 8.908 65.754 1.00 0.00 +ATOM 489 HG11 VAL 34 442.744 8.184 64.954 1.00 0.00 +ATOM 490 HG12 VAL 34 443.688 8.922 66.243 1.00 0.00 +ATOM 491 HG13 VAL 34 441.974 8.571 66.477 1.00 0.00 +ATOM 492 CG2 VAL 34 443.373 10.809 64.199 1.00 0.00 +ATOM 493 HG21 VAL 34 443.348 11.897 64.125 1.00 0.00 +ATOM 494 HG22 VAL 34 444.384 10.509 64.471 1.00 0.00 +ATOM 495 HG23 VAL 34 443.132 10.382 63.230 1.00 0.00 +ATOM 496 C VAL 34 440.589 11.815 64.394 1.00 0.00 +ATOM 497 O VAL 34 440.174 12.588 65.254 1.00 0.00 +ATOM 498 N ILE 35 440.750 12.224 63.115 1.00 0.00 +ATOM 499 H ILE 35 441.062 11.556 62.422 1.00 0.00 +ATOM 500 CA ILE 35 440.649 13.615 62.707 1.00 0.00 +ATOM 501 HA ILE 35 441.362 14.152 63.332 1.00 0.00 +ATOM 502 CB ILE 35 441.091 13.794 61.251 1.00 0.00 +ATOM 503 HB ILE 35 442.044 13.275 61.128 1.00 0.00 +ATOM 504 CG2 ILE 35 440.080 13.160 60.280 1.00 0.00 +ATOM 505 HG21 ILE 35 439.188 13.780 60.190 1.00 0.00 +ATOM 506 HG22 ILE 35 440.534 13.067 59.293 1.00 0.00 +ATOM 507 HG23 ILE 35 439.780 12.169 60.613 1.00 0.00 +ATOM 508 CG1 ILE 35 441.307 15.255 60.809 1.00 0.00 +ATOM 509 HG12 ILE 35 441.698 15.252 59.791 1.00 0.00 +ATOM 510 HG13 ILE 35 440.353 15.784 60.798 1.00 0.00 +ATOM 511 CD1 ILE 35 442.277 16.040 61.689 1.00 0.00 +ATOM 512 HD11 ILE 35 443.202 15.476 61.807 1.00 0.00 +ATOM 513 HD12 ILE 35 442.502 16.995 61.213 1.00 0.00 +ATOM 514 HD13 ILE 35 441.836 16.234 62.667 1.00 0.00 +ATOM 515 C ILE 35 439.286 14.227 62.971 1.00 0.00 +ATOM 516 O ILE 35 439.191 15.374 63.408 1.00 0.00 +ATOM 517 N SER 36 438.187 13.477 62.756 1.00 0.00 +ATOM 518 H SER 36 438.283 12.526 62.427 1.00 0.00 +ATOM 519 CA SER 36 436.860 14.058 62.837 1.00 0.00 +ATOM 520 HA SER 36 436.933 15.144 62.893 1.00 0.00 +ATOM 521 CB SER 36 436.063 13.755 61.546 1.00 0.00 +ATOM 522 HB2 SER 36 435.157 14.362 61.542 1.00 0.00 +ATOM 523 HB3 SER 36 436.661 14.023 60.674 1.00 0.00 +ATOM 524 OG SER 36 435.688 12.376 61.468 1.00 0.00 +ATOM 525 HG SER 36 436.449 11.862 61.182 1.00 0.00 +ATOM 526 C SER 36 436.051 13.617 64.035 1.00 0.00 +ATOM 527 O SER 36 434.935 14.097 64.233 1.00 0.00 +ATOM 528 N THR 37 436.587 12.728 64.892 1.00 0.00 +ATOM 529 H THR 37 437.509 12.357 64.710 1.00 0.00 +ATOM 530 CA THR 37 435.916 12.325 66.125 1.00 0.00 +ATOM 531 HA THR 37 434.887 12.685 66.115 1.00 0.00 +ATOM 532 CB THR 37 435.821 10.811 66.347 1.00 0.00 +ATOM 533 HB THR 37 435.090 10.623 67.131 1.00 0.00 +ATOM 534 CG2 THR 37 435.347 10.104 65.076 1.00 0.00 +ATOM 535 HG21 THR 37 435.992 10.307 64.225 1.00 0.00 +ATOM 536 HG22 THR 37 435.314 9.027 65.248 1.00 0.00 +ATOM 537 HG23 THR 37 434.341 10.445 64.832 1.00 0.00 +ATOM 538 OG1 THR 37 437.050 10.221 66.757 1.00 0.00 +ATOM 539 HG1 THR 37 437.619 10.156 65.982 1.00 0.00 +ATOM 540 C THR 37 436.582 12.943 67.343 1.00 0.00 +ATOM 541 O THR 37 437.502 13.766 67.253 1.00 0.00 +ATOM 542 N SER 38 436.186 12.549 68.566 1.00 0.00 +ATOM 543 H SER 38 435.449 11.865 68.663 1.00 0.00 +ATOM 544 CA SER 38 436.796 13.067 69.779 1.00 0.00 +ATOM 545 HA SER 38 437.195 14.067 69.610 1.00 0.00 +ATOM 546 CB SER 38 435.775 13.158 70.938 1.00 0.00 +ATOM 547 HB2 SER 38 436.271 13.492 71.850 1.00 0.00 +ATOM 548 HB3 SER 38 435.007 13.886 70.675 1.00 0.00 +ATOM 549 OG SER 38 435.150 11.889 71.166 1.00 0.00 +ATOM 550 HG SER 38 434.512 11.986 71.878 1.00 0.00 +ATOM 551 C SER 38 437.922 12.171 70.248 1.00 0.00 +ATOM 552 O SER 38 438.568 12.425 71.261 1.00 0.00 +ATOM 553 N HD2 39 438.205 11.098 69.495 1.00 0.00 +ATOM 554 H HD2 39 437.675 10.934 68.650 1.00 0.00 +ATOM 555 CA HD2 39 439.189 10.106 69.870 1.00 0.00 +ATOM 556 HA HD2 39 439.233 10.021 70.957 1.00 0.00 +ATOM 557 CB HD2 39 438.815 8.731 69.290 1.00 0.00 +ATOM 558 HB2 HD2 39 438.653 8.816 68.215 1.00 0.00 +ATOM 559 HB3 HD2 39 439.656 8.060 69.433 1.00 0.00 +ATOM 560 CG HD2 39 437.595 8.132 69.916 1.00 0.00 +ATOM 561 ND1 HD2 39 437.025 7.028 69.325 1.00 0.00 +ATOM 562 HD1 HD2 39 437.286 6.582 68.452 1.00 0.00 +ATOM 563 CE1 HD2 39 436.056 6.659 70.137 1.00 0.00 +ATOM 564 HE1 HD2 39 435.486 5.766 69.984 1.00 0.00 +ATOM 565 NE2 HD2 39 435.977 7.466 71.219 1.00 0.00 +ATOM 566 CD2 HD2 39 436.959 8.423 71.079 1.00 0.00 +ATOM 567 HD2 HD2 39 437.191 9.217 71.776 1.00 0.00 +ATOM 568 C HD2 39 440.577 10.420 69.365 1.00 0.00 +ATOM 569 O HD2 39 440.936 10.077 68.246 1.00 0.00 +ATOM 570 N LYS 40 441.419 11.057 70.191 1.00 0.00 +ATOM 571 H LYS 40 441.098 11.343 71.105 1.00 0.00 +ATOM 572 CA LYS 40 442.664 11.623 69.704 1.00 0.00 +ATOM 573 HA LYS 40 442.719 11.558 68.619 1.00 0.00 +ATOM 574 CB LYS 40 442.663 13.113 70.102 1.00 0.00 +ATOM 575 HB2 LYS 40 442.450 13.194 71.169 1.00 0.00 +ATOM 576 HB3 LYS 40 443.650 13.543 69.935 1.00 0.00 +ATOM 577 CG LYS 40 441.636 13.957 69.320 1.00 0.00 +ATOM 578 HG2 LYS 40 440.682 13.431 69.273 1.00 0.00 +ATOM 579 HG3 LYS 40 441.484 14.900 69.845 1.00 0.00 +ATOM 580 CD LYS 40 442.153 14.259 67.902 1.00 0.00 +ATOM 581 HD2 LYS 40 443.063 14.825 67.951 1.00 0.00 +ATOM 582 HD3 LYS 40 442.403 13.315 67.421 1.00 0.00 +ATOM 583 CE LYS 40 441.237 14.996 66.925 1.00 0.00 +ATOM 584 HE2 LYS 40 441.667 15.984 66.753 1.00 0.00 +ATOM 585 HE3 LYS 40 441.215 14.470 65.971 1.00 0.00 +ATOM 586 NZ LYS 40 439.872 15.175 67.447 1.00 0.00 +ATOM 587 HZ1 LYS 40 439.353 15.786 66.833 1.00 0.00 +ATOM 588 HZ2 LYS 40 439.401 14.280 67.480 1.00 0.00 +ATOM 589 HZ3 LYS 40 439.912 15.576 68.373 1.00 0.00 +ATOM 590 C LYS 40 443.920 10.931 70.223 1.00 0.00 +ATOM 591 O LYS 40 445.035 11.376 69.974 1.00 0.00 +ATOM 592 N LEU 41 443.771 9.787 70.917 1.00 0.00 +ATOM 593 H LEU 41 442.844 9.415 71.046 1.00 0.00 +ATOM 594 CA LEU 41 444.876 9.072 71.543 1.00 0.00 +ATOM 595 HA LEU 41 445.759 9.712 71.596 1.00 0.00 +ATOM 596 CB LEU 41 444.494 8.669 72.992 1.00 0.00 +ATOM 597 HB2 LEU 41 444.204 9.567 73.541 1.00 0.00 +ATOM 598 HB3 LEU 41 443.603 8.042 72.929 1.00 0.00 +ATOM 599 CG LEU 41 445.575 7.917 73.805 1.00 0.00 +ATOM 600 HG LEU 41 446.150 7.267 73.145 1.00 0.00 +ATOM 601 CD1 LEU 41 446.545 8.886 74.490 1.00 0.00 +ATOM 602 HD11 LEU 41 446.010 9.524 75.194 1.00 0.00 +ATOM 603 HD12 LEU 41 447.314 8.328 75.025 1.00 0.00 +ATOM 604 HD13 LEU 41 447.031 9.515 73.742 1.00 0.00 +ATOM 605 CD2 LEU 41 444.912 7.018 74.857 1.00 0.00 +ATOM 606 HD21 LEU 41 444.215 6.336 74.380 1.00 0.00 +ATOM 607 HD22 LEU 41 445.673 6.439 75.380 1.00 0.00 +ATOM 608 HD23 LEU 41 444.368 7.629 75.579 1.00 0.00 +ATOM 609 C LEU 41 445.218 7.805 70.775 1.00 0.00 +ATOM 610 O LEU 41 444.423 6.870 70.686 1.00 0.00 +ATOM 611 N VAL 42 446.440 7.726 70.219 1.00 0.00 +ATOM 612 H VAL 42 447.081 8.500 70.328 1.00 0.00 +ATOM 613 CA VAL 42 446.878 6.604 69.403 1.00 0.00 +ATOM 614 HA VAL 42 446.040 5.934 69.208 1.00 0.00 +ATOM 615 CB VAL 42 447.410 7.077 68.054 1.00 0.00 +ATOM 616 HB VAL 42 448.223 7.778 68.223 1.00 0.00 +ATOM 617 CG1 VAL 42 447.923 5.912 67.183 1.00 0.00 +ATOM 618 HG11 VAL 42 447.143 5.159 67.063 1.00 0.00 +ATOM 619 HG12 VAL 42 448.206 6.285 66.200 1.00 0.00 +ATOM 620 HG13 VAL 42 448.806 5.458 67.633 1.00 0.00 +ATOM 621 CG2 VAL 42 446.285 7.802 67.294 1.00 0.00 +ATOM 622 HG21 VAL 42 445.969 8.695 67.832 1.00 0.00 +ATOM 623 HG22 VAL 42 446.633 8.099 66.305 1.00 0.00 +ATOM 624 HG23 VAL 42 445.427 7.138 67.176 1.00 0.00 +ATOM 625 C VAL 42 447.941 5.822 70.150 1.00 0.00 +ATOM 626 O VAL 42 448.793 6.378 70.839 1.00 0.00 +ATOM 627 N LEU 43 447.903 4.484 70.055 1.00 0.00 +ATOM 628 H LEU 43 447.205 4.058 69.469 1.00 0.00 +ATOM 629 CA LEU 43 448.872 3.618 70.674 1.00 0.00 +ATOM 630 HA LEU 43 449.556 4.171 71.318 1.00 0.00 +ATOM 631 CB LEU 43 448.206 2.487 71.493 1.00 0.00 +ATOM 632 HB2 LEU 43 447.654 1.852 70.799 1.00 0.00 +ATOM 633 HB3 LEU 43 448.988 1.875 71.945 1.00 0.00 +ATOM 634 CG LEU 43 447.225 2.931 72.586 1.00 0.00 +ATOM 635 HG LEU 43 446.509 3.634 72.163 1.00 0.00 +ATOM 636 CD1 LEU 43 446.447 1.697 73.052 1.00 0.00 +ATOM 637 HD11 LEU 43 447.130 0.953 73.461 1.00 0.00 +ATOM 638 HD12 LEU 43 445.732 1.991 73.818 1.00 0.00 +ATOM 639 HD13 LEU 43 445.900 1.265 72.213 1.00 0.00 +ATOM 640 CD2 LEU 43 447.932 3.607 73.766 1.00 0.00 +ATOM 641 HD21 LEU 43 448.380 4.541 73.431 1.00 0.00 +ATOM 642 HD22 LEU 43 447.208 3.838 74.548 1.00 0.00 +ATOM 643 HD23 LEU 43 448.707 2.955 74.169 1.00 0.00 +ATOM 644 C LEU 43 449.645 2.919 69.588 1.00 0.00 +ATOM 645 O LEU 43 449.059 2.269 68.721 1.00 0.00 +ATOM 646 N SER 44 450.982 2.979 69.641 1.00 0.00 +ATOM 647 H SER 44 451.420 3.562 70.340 1.00 0.00 +ATOM 648 CA SER 44 451.823 2.026 68.936 1.00 0.00 +ATOM 649 HA SER 44 451.233 1.499 68.198 1.00 0.00 +ATOM 650 CB SER 44 452.987 2.726 68.182 1.00 0.00 +ATOM 651 HB2 SER 44 452.566 3.420 67.454 1.00 0.00 +ATOM 652 HB3 SER 44 453.586 3.301 68.889 1.00 0.00 +ATOM 653 OG SER 44 453.840 1.803 67.492 1.00 0.00 +ATOM 654 HG SER 44 454.433 2.304 66.928 1.00 0.00 +ATOM 655 C SER 44 452.300 1.009 69.957 1.00 0.00 +ATOM 656 O SER 44 451.496 0.348 70.621 1.00 0.00 +ATOM 657 N VAL 45 453.620 0.848 70.147 1.00 0.00 +ATOM 658 H VAL 45 454.264 1.340 69.545 1.00 0.00 +ATOM 659 CA VAL 45 454.168 0.136 71.288 1.00 0.00 +ATOM 660 HA VAL 45 453.546 -0.736 71.491 1.00 0.00 +ATOM 661 CB VAL 45 455.579 -0.352 70.998 1.00 0.00 +ATOM 662 HB VAL 45 456.263 0.498 70.960 1.00 0.00 +ATOM 663 CG1 VAL 45 456.052 -1.333 72.087 1.00 0.00 +ATOM 664 HG11 VAL 45 455.353 -2.165 72.180 1.00 0.00 +ATOM 665 HG12 VAL 45 457.036 -1.725 71.827 1.00 0.00 +ATOM 666 HG13 VAL 45 456.140 -0.825 73.047 1.00 0.00 +ATOM 667 CG2 VAL 45 455.598 -1.056 69.627 1.00 0.00 +ATOM 668 HG21 VAL 45 455.435 -0.347 68.815 1.00 0.00 +ATOM 669 HG22 VAL 45 456.576 -1.512 69.467 1.00 0.00 +ATOM 670 HG23 VAL 45 454.841 -1.836 69.592 1.00 0.00 +ATOM 671 C VAL 45 454.146 1.034 72.517 1.00 0.00 +ATOM 672 O VAL 45 454.044 0.578 73.652 1.00 0.00 +ATOM 673 N ASN 46 454.151 2.361 72.295 1.00 0.00 +ATOM 674 H ASN 46 454.208 2.698 71.346 1.00 0.00 +ATOM 675 CA ASN 46 453.990 3.354 73.333 1.00 0.00 +ATOM 676 HA ASN 46 453.864 2.884 74.308 1.00 0.00 +ATOM 677 CB ASN 46 455.193 4.329 73.401 1.00 0.00 +ATOM 678 HB2 ASN 46 455.291 4.850 72.448 1.00 0.00 +ATOM 679 HB3 ASN 46 455.005 5.078 74.172 1.00 0.00 +ATOM 680 CG ASN 46 456.504 3.621 73.713 1.00 0.00 +ATOM 681 OD1 ASN 46 456.923 3.532 74.866 1.00 0.00 +ATOM 682 ND2 ASN 46 457.221 3.166 72.661 1.00 0.00 +ATOM 683 HD21 ASN 46 456.921 3.371 71.721 1.00 0.00 +ATOM 684 HD22 ASN 46 458.093 2.688 72.831 1.00 0.00 +ATOM 685 C ASN 46 452.765 4.182 72.978 1.00 0.00 +ATOM 686 O ASN 46 452.445 4.278 71.787 1.00 0.00 +ATOM 687 N PRO 47 452.035 4.789 73.911 1.00 0.00 +ATOM 688 CD PRO 47 452.147 4.557 75.354 1.00 0.00 +ATOM 689 HD2 PRO 47 453.039 5.053 75.740 1.00 0.00 +ATOM 690 HD3 PRO 47 452.158 3.494 75.595 1.00 0.00 +ATOM 691 CG PRO 47 450.891 5.214 75.921 1.00 0.00 +ATOM 692 HG2 PRO 47 451.023 5.508 76.962 1.00 0.00 +ATOM 693 HG3 PRO 47 450.040 4.540 75.814 1.00 0.00 +ATOM 694 CB PRO 47 450.714 6.427 75.003 1.00 0.00 +ATOM 695 HB2 PRO 47 451.373 7.228 75.343 1.00 0.00 +ATOM 696 HB3 PRO 47 449.679 6.771 74.984 1.00 0.00 +ATOM 697 CA PRO 47 451.168 5.925 73.621 1.00 0.00 +ATOM 698 HA PRO 47 450.299 5.555 73.081 1.00 0.00 +ATOM 699 C PRO 47 451.821 7.025 72.803 1.00 0.00 +ATOM 700 O PRO 47 452.976 7.368 73.051 1.00 0.00 +ATOM 701 N TYR 48 451.097 7.610 71.839 1.00 0.00 +ATOM 702 H TYR 48 450.156 7.294 71.663 1.00 0.00 +ATOM 703 CA TYR 48 451.530 8.824 71.181 1.00 0.00 +ATOM 704 HA TYR 48 452.616 8.847 71.104 1.00 0.00 +ATOM 705 CB TYR 48 450.927 8.956 69.749 1.00 0.00 +ATOM 706 HB2 TYR 48 449.852 8.775 69.794 1.00 0.00 +ATOM 707 HB3 TYR 48 451.077 9.982 69.409 1.00 0.00 +ATOM 708 CG TYR 48 451.547 8.046 68.707 1.00 0.00 +ATOM 709 CD1 TYR 48 452.755 7.344 68.905 1.00 0.00 +ATOM 710 HD1 TYR 48 453.269 7.359 69.853 1.00 0.00 +ATOM 711 CE1 TYR 48 453.331 6.604 67.865 1.00 0.00 +ATOM 712 HE1 TYR 48 454.251 6.067 68.027 1.00 0.00 +ATOM 713 CZ TYR 48 452.728 6.572 66.612 1.00 0.00 +ATOM 714 OH TYR 48 453.339 5.869 65.564 1.00 0.00 +ATOM 715 HH TYR 48 452.901 6.015 64.718 1.00 0.00 +ATOM 716 CE2 TYR 48 451.526 7.243 66.394 1.00 0.00 +ATOM 717 HE2 TYR 48 451.053 7.210 65.425 1.00 0.00 +ATOM 718 CD2 TYR 48 450.936 7.965 67.439 1.00 0.00 +ATOM 719 HD2 TYR 48 450.029 8.509 67.246 1.00 0.00 +ATOM 720 C TYR 48 451.132 10.014 72.041 1.00 0.00 +ATOM 721 O TYR 48 450.010 10.509 71.978 1.00 0.00 +ATOM 722 N VAL 49 452.067 10.475 72.895 1.00 0.00 +ATOM 723 H VAL 49 452.975 10.032 72.902 1.00 0.00 +ATOM 724 CA VAL 49 451.875 11.562 73.841 1.00 0.00 +ATOM 725 HA VAL 49 451.063 12.210 73.512 1.00 0.00 +ATOM 726 CB VAL 49 451.588 11.083 75.267 1.00 0.00 +ATOM 727 HB VAL 49 451.487 11.949 75.923 1.00 0.00 +ATOM 728 CG1 VAL 49 450.262 10.301 75.295 1.00 0.00 +ATOM 729 HG11 VAL 49 450.357 9.367 74.743 1.00 0.00 +ATOM 730 HG12 VAL 49 449.994 10.073 76.327 1.00 0.00 +ATOM 731 HG13 VAL 49 449.468 10.890 74.842 1.00 0.00 +ATOM 732 CG2 VAL 49 452.741 10.194 75.778 1.00 0.00 +ATOM 733 HG21 VAL 49 453.666 10.766 75.862 1.00 0.00 +ATOM 734 HG22 VAL 49 452.493 9.824 76.773 1.00 0.00 +ATOM 735 HG23 VAL 49 452.901 9.339 75.122 1.00 0.00 +ATOM 736 C VAL 49 453.158 12.361 73.856 1.00 0.00 +ATOM 737 O VAL 49 454.195 11.874 73.412 1.00 0.00 +ATOM 738 N CY2 50 453.175 13.615 74.345 1.00 0.00 +ATOM 739 HN CY2 50 452.336 14.040 74.713 1.00 0.00 +ATOM 740 CA CY2 50 454.444 14.307 74.495 1.00 0.00 +ATOM 741 HA CY2 50 454.980 14.226 73.549 1.00 0.00 +ATOM 742 CB CY2 50 454.255 15.822 74.754 1.00 0.00 +ATOM 743 HB3 CY2 50 453.795 15.960 75.734 1.00 0.00 +ATOM 744 HB2 CY2 50 453.576 16.212 73.996 1.00 0.00 +ATOM 745 SG CY2 50 455.823 16.771 74.667 1.00 0.00 +ATOM 746 C CY2 50 455.312 13.693 75.596 1.00 0.00 +ATOM 747 O CY2 50 454.882 13.544 76.734 1.00 0.00 +ATOM 748 N ASN 51 456.579 13.347 75.293 1.00 0.00 +ATOM 749 H ASN 51 456.921 13.478 74.354 1.00 0.00 +ATOM 750 CA ASN 51 457.448 12.719 76.275 1.00 0.00 +ATOM 751 HA ASN 51 456.857 12.135 76.983 1.00 0.00 +ATOM 752 CB ASN 51 458.472 11.774 75.586 1.00 0.00 +ATOM 753 HB2 ASN 51 458.940 12.285 74.744 1.00 0.00 +ATOM 754 HB3 ASN 51 459.261 11.511 76.292 1.00 0.00 +ATOM 755 CG ASN 51 457.854 10.471 75.102 1.00 0.00 +ATOM 756 OD1 ASN 51 456.673 10.326 74.789 1.00 0.00 +ATOM 757 ND2 ASN 51 458.721 9.442 74.957 1.00 0.00 +ATOM 758 HD21 ASN 51 458.377 8.573 74.576 1.00 0.00 +ATOM 759 HD22 ASN 51 459.640 9.499 75.366 1.00 0.00 +ATOM 760 C ASN 51 458.266 13.736 77.060 1.00 0.00 +ATOM 761 O ASN 51 459.072 13.371 77.915 1.00 0.00 +ATOM 762 N ALA 52 458.096 15.046 76.807 1.00 0.00 +ATOM 763 H ALA 52 457.420 15.339 76.114 1.00 0.00 +ATOM 764 CA ALA 52 458.775 16.063 77.575 1.00 0.00 +ATOM 765 HA ALA 52 459.834 15.810 77.564 1.00 0.00 +ATOM 766 CB ALA 52 458.640 17.428 76.893 1.00 0.00 +ATOM 767 HB1 ALA 52 459.186 18.180 77.465 1.00 0.00 +ATOM 768 HB2 ALA 52 459.056 17.376 75.887 1.00 0.00 +ATOM 769 HB3 ALA 52 457.590 17.716 76.840 1.00 0.00 +ATOM 770 C ALA 52 458.270 16.157 79.015 1.00 0.00 +ATOM 771 O ALA 52 457.058 16.278 79.221 1.00 0.00 +ATOM 772 N PRO 53 459.120 16.094 80.041 1.00 0.00 +ATOM 773 CD PRO 53 460.582 16.030 79.933 1.00 0.00 +ATOM 774 HD2 PRO 53 460.962 16.739 79.197 1.00 0.00 +ATOM 775 HD3 PRO 53 460.882 15.013 79.679 1.00 0.00 +ATOM 776 CG PRO 53 461.099 16.396 81.322 1.00 0.00 +ATOM 777 HG2 PRO 53 461.243 17.476 81.381 1.00 0.00 +ATOM 778 HG3 PRO 53 462.025 15.873 81.561 1.00 0.00 +ATOM 779 CB PRO 53 459.953 15.985 82.253 1.00 0.00 +ATOM 780 HB2 PRO 53 459.941 16.588 83.162 1.00 0.00 +ATOM 781 HB3 PRO 53 460.066 14.930 82.510 1.00 0.00 +ATOM 782 CA PRO 53 458.672 16.162 81.424 1.00 0.00 +ATOM 783 HA PRO 53 458.025 15.305 81.618 1.00 0.00 +ATOM 784 C PRO 53 457.897 17.431 81.751 1.00 0.00 +ATOM 785 O PRO 53 458.400 18.534 81.552 1.00 0.00 +ATOM 786 N GLY 54 456.658 17.284 82.264 1.00 0.00 +ATOM 787 H GLY 54 456.286 16.355 82.399 1.00 0.00 +ATOM 788 CA GLY 54 455.786 18.414 82.569 1.00 0.00 +ATOM 789 HA2 GLY 54 455.202 18.151 83.451 1.00 0.00 +ATOM 790 HA3 GLY 54 456.391 19.285 82.825 1.00 0.00 +ATOM 791 C GLY 54 454.820 18.808 81.486 1.00 0.00 +ATOM 792 O GLY 54 454.078 19.769 81.651 1.00 0.00 +ATOM 793 N CY2 55 454.788 18.085 80.356 1.00 0.00 +ATOM 794 HN CY2 55 455.418 17.303 80.246 1.00 0.00 +ATOM 795 CA CY2 55 453.818 18.314 79.300 1.00 0.00 +ATOM 796 HA CY2 55 453.382 19.309 79.395 1.00 0.00 +ATOM 797 CB CY2 55 454.517 18.226 77.923 1.00 0.00 +ATOM 798 HB3 CY2 55 454.698 17.177 77.678 1.00 0.00 +ATOM 799 HB2 CY2 55 455.484 18.723 78.000 1.00 0.00 +ATOM 800 SG CY2 55 453.561 19.021 76.586 1.00 0.00 +ATOM 801 C CY2 55 452.713 17.274 79.340 1.00 0.00 +ATOM 802 O CY2 55 452.949 16.119 79.683 1.00 0.00 +ATOM 803 N ASP 56 451.474 17.656 78.984 1.00 0.00 +ATOM 804 H ASP 56 451.317 18.615 78.705 1.00 0.00 +ATOM 805 CA ASP 56 450.317 16.781 79.012 1.00 0.00 +ATOM 806 HA ASP 56 450.619 15.790 79.349 1.00 0.00 +ATOM 807 CB ASP 56 449.311 17.326 80.057 1.00 0.00 +ATOM 808 HB2 ASP 56 448.440 16.672 80.106 1.00 0.00 +ATOM 809 HB3 ASP 56 449.789 17.312 81.038 1.00 0.00 +ATOM 810 CG ASP 56 448.856 18.750 79.763 1.00 0.00 +ATOM 811 OD1 ASP 56 449.383 19.380 78.806 1.00 0.00 +ATOM 812 OD2 ASP 56 447.973 19.227 80.515 1.00 0.00 +ATOM 813 C ASP 56 449.631 16.576 77.652 1.00 0.00 +ATOM 814 O ASP 56 448.541 16.006 77.571 1.00 0.00 +ATOM 815 N VAL 57 450.253 16.999 76.531 1.00 0.00 +ATOM 816 H VAL 57 451.147 17.462 76.620 1.00 0.00 +ATOM 817 CA VAL 57 449.715 16.817 75.181 1.00 0.00 +ATOM 818 HA VAL 57 448.720 17.266 75.184 1.00 0.00 +ATOM 819 CB VAL 57 450.513 17.554 74.107 1.00 0.00 +ATOM 820 HB VAL 57 451.535 17.177 74.088 1.00 0.00 +ATOM 821 CG1 VAL 57 449.881 17.387 72.707 1.00 0.00 +ATOM 822 HG11 VAL 57 448.832 17.685 72.725 1.00 0.00 +ATOM 823 HG12 VAL 57 450.412 18.011 71.988 1.00 0.00 +ATOM 824 HG13 VAL 57 449.953 16.355 72.365 1.00 0.00 +ATOM 825 CG2 VAL 57 450.546 19.055 74.440 1.00 0.00 +ATOM 826 HG21 VAL 57 450.892 19.233 75.458 1.00 0.00 +ATOM 827 HG22 VAL 57 451.226 19.566 73.759 1.00 0.00 +ATOM 828 HG23 VAL 57 449.549 19.484 74.329 1.00 0.00 +ATOM 829 C VAL 57 449.558 15.361 74.755 1.00 0.00 +ATOM 830 O VAL 57 450.526 14.649 74.491 1.00 0.00 +ATOM 831 N THR 58 448.299 14.905 74.651 1.00 0.00 +ATOM 832 H THR 58 447.546 15.538 74.878 1.00 0.00 +ATOM 833 CA THR 58 447.926 13.538 74.314 1.00 0.00 +ATOM 834 HA THR 58 448.809 12.902 74.310 1.00 0.00 +ATOM 835 CB THR 58 446.918 12.989 75.317 1.00 0.00 +ATOM 836 HB THR 58 446.480 12.055 74.964 1.00 0.00 +ATOM 837 CG2 THR 58 447.614 12.733 76.660 1.00 0.00 +ATOM 838 HG21 THR 58 448.253 11.857 76.579 1.00 0.00 +ATOM 839 HG22 THR 58 448.224 13.580 76.964 1.00 0.00 +ATOM 840 HG23 THR 58 446.868 12.538 77.431 1.00 0.00 +ATOM 841 OG1 THR 58 445.888 13.936 75.570 1.00 0.00 +ATOM 842 HG1 THR 58 446.264 14.647 76.096 1.00 0.00 +ATOM 843 C THR 58 447.277 13.428 72.954 1.00 0.00 +ATOM 844 O THR 58 446.932 12.331 72.519 1.00 0.00 +ATOM 845 N ASP 59 447.101 14.555 72.241 1.00 0.00 +ATOM 846 H ASP 59 447.420 15.434 72.619 1.00 0.00 +ATOM 847 CA ASP 59 446.466 14.572 70.941 1.00 0.00 +ATOM 848 HA ASP 59 445.668 13.830 70.937 1.00 0.00 +ATOM 849 CB ASP 59 445.810 15.956 70.703 1.00 0.00 +ATOM 850 HB2 ASP 59 445.238 16.227 71.592 1.00 0.00 +ATOM 851 HB3 ASP 59 446.589 16.704 70.562 1.00 0.00 +ATOM 852 CG ASP 59 444.878 15.961 69.507 1.00 0.00 +ATOM 853 OD1 ASP 59 445.243 15.373 68.459 1.00 0.00 +ATOM 854 OD2 ASP 59 443.743 16.483 69.633 1.00 0.00 +ATOM 855 C ASP 59 447.453 14.244 69.828 1.00 0.00 +ATOM 856 O ASP 59 448.436 14.949 69.600 1.00 0.00 +ATOM 857 N VAL 60 447.170 13.177 69.059 1.00 0.00 +ATOM 858 H VAL 60 446.351 12.627 69.276 1.00 0.00 +ATOM 859 CA VAL 60 447.988 12.748 67.945 1.00 0.00 +ATOM 860 HA VAL 60 448.977 12.563 68.361 1.00 0.00 +ATOM 861 CB VAL 60 447.497 11.418 67.385 1.00 0.00 +ATOM 862 HB VAL 60 447.313 10.744 68.223 1.00 0.00 +ATOM 863 CG1 VAL 60 446.183 11.581 66.599 1.00 0.00 +ATOM 864 HG11 VAL 60 446.348 12.145 65.683 1.00 0.00 +ATOM 865 HG12 VAL 60 445.802 10.597 66.332 1.00 0.00 +ATOM 866 HG13 VAL 60 445.435 12.088 67.209 1.00 0.00 +ATOM 867 CG2 VAL 60 448.584 10.774 66.506 1.00 0.00 +ATOM 868 HG21 VAL 60 449.524 10.727 67.055 1.00 0.00 +ATOM 869 HG22 VAL 60 448.281 9.767 66.227 1.00 0.00 +ATOM 870 HG23 VAL 60 448.735 11.349 65.593 1.00 0.00 +ATOM 871 C VAL 60 448.172 13.792 66.848 1.00 0.00 +ATOM 872 O VAL 60 449.223 13.850 66.206 1.00 0.00 +ATOM 873 N THR 61 447.203 14.706 66.615 1.00 0.00 +ATOM 874 H THR 61 446.359 14.696 67.169 1.00 0.00 +ATOM 875 CA THR 61 447.323 15.671 65.524 1.00 0.00 +ATOM 876 HA THR 61 447.848 15.195 64.696 1.00 0.00 +ATOM 877 CB THR 61 445.996 16.183 64.969 1.00 0.00 +ATOM 878 HB THR 61 446.182 16.896 64.165 1.00 0.00 +ATOM 879 CG2 THR 61 445.190 15.008 64.397 1.00 0.00 +ATOM 880 HG21 THR 61 444.979 15.205 63.347 1.00 0.00 +ATOM 881 HG22 THR 61 445.737 14.070 64.457 1.00 0.00 +ATOM 882 HG23 THR 61 444.243 14.888 64.926 1.00 0.00 +ATOM 883 OG1 THR 61 445.215 16.809 65.972 1.00 0.00 +ATOM 884 HG1 THR 61 445.131 16.214 66.726 1.00 0.00 +ATOM 885 C THR 61 448.138 16.885 65.918 1.00 0.00 +ATOM 886 O THR 61 448.385 17.766 65.097 1.00 0.00 +ATOM 887 N GLN 62 448.632 16.937 67.172 1.00 0.00 +ATOM 888 H GLN 62 448.406 16.197 67.823 1.00 0.00 +ATOM 889 CA GLN 62 449.493 18.003 67.643 1.00 0.00 +ATOM 890 HA GLN 62 449.536 18.811 66.913 1.00 0.00 +ATOM 891 CB GLN 62 448.974 18.582 68.980 1.00 0.00 +ATOM 892 HB2 GLN 62 449.061 17.819 69.756 1.00 0.00 +ATOM 893 HB3 GLN 62 449.609 19.424 69.255 1.00 0.00 +ATOM 894 CG GLN 62 447.507 19.063 68.940 1.00 0.00 +ATOM 895 HG2 GLN 62 447.396 19.794 68.139 1.00 0.00 +ATOM 896 HG3 GLN 62 446.842 18.223 68.738 1.00 0.00 +ATOM 897 CD GLN 62 447.106 19.718 70.261 1.00 0.00 +ATOM 898 OE1 GLN 62 446.143 19.359 70.932 1.00 0.00 +ATOM 899 NE2 GLN 62 447.877 20.747 70.683 1.00 0.00 +ATOM 900 HE21 GLN 62 448.661 21.049 70.129 1.00 0.00 +ATOM 901 HE22 GLN 62 447.669 21.177 71.572 1.00 0.00 +ATOM 902 C GLN 62 450.910 17.522 67.906 1.00 0.00 +ATOM 903 O GLN 62 451.711 18.243 68.508 1.00 0.00 +ATOM 904 N LEU 63 451.251 16.291 67.482 1.00 0.00 +ATOM 905 H LEU 63 450.572 15.733 66.982 1.00 0.00 +ATOM 906 CA LEU 63 452.497 15.648 67.859 1.00 0.00 +ATOM 907 HA LEU 63 453.040 16.305 68.535 1.00 0.00 +ATOM 908 CB LEU 63 452.251 14.324 68.621 1.00 0.00 +ATOM 909 HB2 LEU 63 451.584 13.722 68.004 1.00 0.00 +ATOM 910 HB3 LEU 63 453.193 13.783 68.727 1.00 0.00 +ATOM 911 CG LEU 63 451.622 14.460 70.021 1.00 0.00 +ATOM 912 HG LEU 63 450.749 15.092 69.940 1.00 0.00 +ATOM 913 CD1 LEU 63 451.201 13.086 70.546 1.00 0.00 +ATOM 914 HD11 LEU 63 450.553 13.216 71.414 1.00 0.00 +ATOM 915 HD12 LEU 63 450.652 12.536 69.783 1.00 0.00 +ATOM 916 HD13 LEU 63 452.086 12.515 70.831 1.00 0.00 +ATOM 917 CD2 LEU 63 452.552 15.130 71.038 1.00 0.00 +ATOM 918 HD21 LEU 63 452.728 16.164 70.752 1.00 0.00 +ATOM 919 HD22 LEU 63 452.086 15.124 72.023 1.00 0.00 +ATOM 920 HD23 LEU 63 453.501 14.596 71.093 1.00 0.00 +ATOM 921 C LEU 63 453.446 15.342 66.709 1.00 0.00 +ATOM 922 O LEU 63 453.078 15.092 65.562 1.00 0.00 +ATOM 923 N TYR 64 454.748 15.366 67.036 1.00 0.00 +ATOM 924 H TYR 64 454.986 15.516 68.003 1.00 0.00 +ATOM 925 CA TYR 64 455.854 15.235 66.120 1.00 0.00 +ATOM 926 HA TYR 64 455.488 15.043 65.115 1.00 0.00 +ATOM 927 CB TYR 64 456.720 16.527 66.108 1.00 0.00 +ATOM 928 HB2 TYR 64 457.123 16.712 67.106 1.00 0.00 +ATOM 929 HB3 TYR 64 457.555 16.388 65.421 1.00 0.00 +ATOM 930 CG TYR 64 455.902 17.713 65.671 1.00 0.00 +ATOM 931 CD1 TYR 64 455.095 18.400 66.595 1.00 0.00 +ATOM 932 HD1 TYR 64 455.066 18.086 67.627 1.00 0.00 +ATOM 933 CE1 TYR 64 454.293 19.472 66.189 1.00 0.00 +ATOM 934 HE1 TYR 64 453.655 19.967 66.906 1.00 0.00 +ATOM 935 CZ TYR 64 454.304 19.882 64.854 1.00 0.00 +ATOM 936 OH TYR 64 453.469 20.933 64.429 1.00 0.00 +ATOM 937 HH TYR 64 452.725 21.052 65.011 1.00 0.00 +ATOM 938 CE2 TYR 64 455.136 19.238 63.930 1.00 0.00 +ATOM 939 HE2 TYR 64 455.144 19.553 62.897 1.00 0.00 +ATOM 940 CD2 TYR 64 455.934 18.159 64.340 1.00 0.00 +ATOM 941 HD2 TYR 64 456.565 17.660 63.620 1.00 0.00 +ATOM 942 C TYR 64 456.724 14.077 66.548 1.00 0.00 +ATOM 943 O TYR 64 456.927 13.841 67.740 1.00 0.00 +ATOM 944 N LEU 65 457.280 13.319 65.583 1.00 0.00 +ATOM 945 H LEU 65 457.082 13.518 64.614 1.00 0.00 +ATOM 946 CA LEU 65 458.293 12.331 65.876 1.00 0.00 +ATOM 947 HA LEU 65 458.004 11.845 66.807 1.00 0.00 +ATOM 948 CB LEU 65 458.374 11.256 64.767 1.00 0.00 +ATOM 949 HB2 LEU 65 457.355 10.954 64.527 1.00 0.00 +ATOM 950 HB3 LEU 65 458.800 11.700 63.866 1.00 0.00 +ATOM 951 CG LEU 65 459.175 9.986 65.134 1.00 0.00 +ATOM 952 HG LEU 65 460.233 10.238 65.215 1.00 0.00 +ATOM 953 CD1 LEU 65 458.723 9.382 66.468 1.00 0.00 +ATOM 954 HD11 LEU 65 457.645 9.246 66.445 1.00 0.00 +ATOM 955 HD12 LEU 65 459.205 8.417 66.626 1.00 0.00 +ATOM 956 HD13 LEU 65 459.000 10.028 67.296 1.00 0.00 +ATOM 957 CD2 LEU 65 459.003 8.939 64.031 1.00 0.00 +ATOM 958 HD21 LEU 65 459.528 9.276 63.143 1.00 0.00 +ATOM 959 HD22 LEU 65 459.444 7.990 64.338 1.00 0.00 +ATOM 960 HD23 LEU 65 457.947 8.796 63.810 1.00 0.00 +ATOM 961 C LEU 65 459.644 13.001 66.065 1.00 0.00 +ATOM 962 O LEU 65 460.129 13.724 65.197 1.00 0.00 +ATOM 963 N GLY 66 460.259 12.812 67.248 1.00 0.00 +ATOM 964 H GLY 66 459.801 12.238 67.935 1.00 0.00 +ATOM 965 CA GLY 66 461.576 13.327 67.569 1.00 0.00 +ATOM 966 HA2 GLY 66 461.756 14.263 67.041 1.00 0.00 +ATOM 967 HA3 GLY 66 461.618 13.524 68.639 1.00 0.00 +ATOM 968 C GLY 66 462.648 12.346 67.203 1.00 0.00 +ATOM 969 O GLY 66 462.621 11.739 66.142 1.00 0.00 +ATOM 970 N GLY 67 463.643 12.149 68.096 1.00 0.00 +ATOM 971 H GLY 67 463.657 12.667 68.962 1.00 0.00 +ATOM 972 CA GLY 67 464.715 11.183 67.838 1.00 0.00 +ATOM 973 HA2 GLY 67 465.190 11.419 66.884 1.00 0.00 +ATOM 974 HA3 GLY 67 465.462 11.282 68.625 1.00 0.00 +ATOM 975 C GLY 67 464.236 9.750 67.813 1.00 0.00 +ATOM 976 O GLY 67 464.482 9.019 66.861 1.00 0.00 +ATOM 977 N MET 68 463.493 9.339 68.854 1.00 0.00 +ATOM 978 H MET 68 463.333 9.978 69.620 1.00 0.00 +ATOM 979 CA MET 68 462.775 8.074 68.888 1.00 0.00 +ATOM 980 HA MET 68 462.211 7.999 67.957 1.00 0.00 +ATOM 981 CB MET 68 463.673 6.809 68.969 1.00 0.00 +ATOM 982 HB2 MET 68 463.028 5.930 68.981 1.00 0.00 +ATOM 983 HB3 MET 68 464.269 6.749 68.058 1.00 0.00 +ATOM 984 CG MET 68 464.637 6.721 70.165 1.00 0.00 +ATOM 985 HG2 MET 68 465.226 7.637 70.215 1.00 0.00 +ATOM 986 HG3 MET 68 464.062 6.625 71.086 1.00 0.00 +ATOM 987 SD MET 68 465.779 5.311 70.029 1.00 0.00 +ATOM 988 CE MET 68 466.588 5.601 71.626 1.00 0.00 +ATOM 989 HE1 MET 68 465.851 5.541 72.427 1.00 0.00 +ATOM 990 HE2 MET 68 467.355 4.843 71.785 1.00 0.00 +ATOM 991 HE3 MET 68 467.051 6.588 71.628 1.00 0.00 +ATOM 992 C MET 68 461.754 8.167 70.005 1.00 0.00 +ATOM 993 O MET 68 461.563 7.302 70.857 1.00 0.00 +ATOM 994 N SER 69 461.081 9.319 70.021 1.00 0.00 +ATOM 995 H SER 69 461.252 9.988 69.284 1.00 0.00 +ATOM 996 CA SER 69 460.210 9.749 71.089 1.00 0.00 +ATOM 997 HA SER 69 459.576 8.922 71.412 1.00 0.00 +ATOM 998 CB SER 69 460.995 10.292 72.312 1.00 0.00 +ATOM 999 HB2 SER 69 460.348 10.931 72.914 1.00 0.00 +ATOM 1000 HB3 SER 69 461.309 9.448 72.926 1.00 0.00 +ATOM 1001 OG SER 69 462.168 11.022 71.930 1.00 0.00 +ATOM 1002 HG SER 69 462.409 11.609 72.652 1.00 0.00 +ATOM 1003 C SER 69 459.338 10.822 70.512 1.00 0.00 +ATOM 1004 O SER 69 459.618 11.311 69.421 1.00 0.00 +ATOM 1005 N TYR 70 458.235 11.197 71.178 1.00 0.00 +ATOM 1006 H TYR 70 458.027 10.802 72.084 1.00 0.00 +ATOM 1007 CA TYR 70 457.228 12.041 70.560 1.00 0.00 +ATOM 1008 HA TYR 70 457.528 12.292 69.546 1.00 0.00 +ATOM 1009 CB TYR 70 455.832 11.379 70.458 1.00 0.00 +ATOM 1010 HB2 TYR 70 455.313 11.483 71.399 1.00 0.00 +ATOM 1011 HB3 TYR 70 455.243 11.885 69.691 1.00 0.00 +ATOM 1012 CG TYR 70 455.946 9.921 70.143 1.00 0.00 +ATOM 1013 CD1 TYR 70 456.068 9.469 68.822 1.00 0.00 +ATOM 1014 HD1 TYR 70 456.049 10.180 68.010 1.00 0.00 +ATOM 1015 CE1 TYR 70 456.251 8.104 68.557 1.00 0.00 +ATOM 1016 HE1 TYR 70 456.333 7.756 67.538 1.00 0.00 +ATOM 1017 CZ TYR 70 456.333 7.192 69.613 1.00 0.00 +ATOM 1018 OH TYR 70 456.558 5.830 69.349 1.00 0.00 +ATOM 1019 HH TYR 70 456.729 5.661 68.421 1.00 0.00 +ATOM 1020 CE2 TYR 70 456.184 7.631 70.933 1.00 0.00 +ATOM 1021 HE2 TYR 70 456.238 6.928 71.750 1.00 0.00 +ATOM 1022 CD2 TYR 70 455.978 8.990 71.195 1.00 0.00 +ATOM 1023 HD2 TYR 70 455.874 9.326 72.218 1.00 0.00 +ATOM 1024 C TYR 70 457.071 13.318 71.336 1.00 0.00 +ATOM 1025 O TYR 70 457.221 13.355 72.558 1.00 0.00 +ATOM 1026 N TYR 71 456.788 14.422 70.634 1.00 0.00 +ATOM 1027 H TYR 71 456.677 14.368 69.631 1.00 0.00 +ATOM 1028 CA TYR 71 456.799 15.726 71.252 1.00 0.00 +ATOM 1029 HA TYR 71 456.599 15.642 72.318 1.00 0.00 +ATOM 1030 CB TYR 71 458.143 16.463 71.050 1.00 0.00 +ATOM 1031 HB2 TYR 71 458.338 16.558 69.981 1.00 0.00 +ATOM 1032 HB3 TYR 71 458.074 17.462 71.482 1.00 0.00 +ATOM 1033 CG TYR 71 459.272 15.727 71.709 1.00 0.00 +ATOM 1034 CD1 TYR 71 459.521 15.876 73.084 1.00 0.00 +ATOM 1035 HD1 TYR 71 458.901 16.535 73.674 1.00 0.00 +ATOM 1036 CE1 TYR 71 460.566 15.169 73.698 1.00 0.00 +ATOM 1037 HE1 TYR 71 460.751 15.295 74.755 1.00 0.00 +ATOM 1038 CZ TYR 71 461.364 14.307 72.939 1.00 0.00 +ATOM 1039 OH TYR 71 462.430 13.614 73.544 1.00 0.00 +ATOM 1040 HH TYR 71 462.551 13.858 74.464 1.00 0.00 +ATOM 1041 CE2 TYR 71 461.108 14.135 71.574 1.00 0.00 +ATOM 1042 HE2 TYR 71 461.718 13.465 70.989 1.00 0.00 +ATOM 1043 CD2 TYR 71 460.074 14.851 70.961 1.00 0.00 +ATOM 1044 HD2 TYR 71 459.880 14.711 69.907 1.00 0.00 +ATOM 1045 C TYR 71 455.734 16.592 70.642 1.00 0.00 +ATOM 1046 O TYR 71 455.346 16.414 69.491 1.00 0.00 +ATOM 1047 N CY2 72 455.226 17.572 71.399 1.00 0.00 +ATOM 1048 HN CY2 72 455.542 17.667 72.353 1.00 0.00 +ATOM 1049 CA CY2 72 454.364 18.612 70.873 1.00 0.00 +ATOM 1050 HA CY2 72 453.706 18.181 70.120 1.00 0.00 +ATOM 1051 CB CY2 72 453.463 19.215 71.977 1.00 0.00 +ATOM 1052 HB3 CY2 72 452.883 18.404 72.419 1.00 0.00 +ATOM 1053 HB2 CY2 72 452.760 19.921 71.534 1.00 0.00 +ATOM 1054 SG CY2 72 454.395 20.054 73.299 1.00 0.00 +ATOM 1055 C CY2 72 455.168 19.713 70.216 1.00 0.00 +ATOM 1056 O CY2 72 456.393 19.707 70.233 1.00 0.00 +ATOM 1057 N LYS 73 454.493 20.724 69.637 1.00 0.00 +ATOM 1058 H LYS 73 453.484 20.709 69.649 1.00 0.00 +ATOM 1059 CA LYS 73 455.163 21.834 68.985 1.00 0.00 +ATOM 1060 HA LYS 73 455.739 21.410 68.165 1.00 0.00 +ATOM 1061 CB LYS 73 454.111 22.796 68.386 1.00 0.00 +ATOM 1062 HB2 LYS 73 453.177 22.253 68.232 1.00 0.00 +ATOM 1063 HB3 LYS 73 453.914 23.601 69.096 1.00 0.00 +ATOM 1064 CG LYS 73 454.535 23.386 67.031 1.00 0.00 +ATOM 1065 HG2 LYS 73 455.556 23.760 67.115 1.00 0.00 +ATOM 1066 HG3 LYS 73 454.522 22.601 66.277 1.00 0.00 +ATOM 1067 CD LYS 73 453.637 24.553 66.579 1.00 0.00 +ATOM 1068 HD2 LYS 73 453.737 25.352 67.316 1.00 0.00 +ATOM 1069 HD3 LYS 73 454.004 24.931 65.624 1.00 0.00 +ATOM 1070 CE LYS 73 452.151 24.194 66.434 1.00 0.00 +ATOM 1071 HE2 LYS 73 452.007 23.600 65.530 1.00 0.00 +ATOM 1072 HE3 LYS 73 451.831 23.611 67.299 1.00 0.00 +ATOM 1073 NZ LYS 73 451.341 25.432 66.370 1.00 0.00 +ATOM 1074 HZ1 LYS 73 451.466 25.968 67.217 1.00 0.00 +ATOM 1075 HZ2 LYS 73 451.633 25.989 65.579 1.00 0.00 +ATOM 1076 HZ3 LYS 73 450.363 25.197 66.266 1.00 0.00 +ATOM 1077 C LYS 73 456.142 22.581 69.893 1.00 0.00 +ATOM 1078 O LYS 73 457.235 22.950 69.467 1.00 0.00 +ATOM 1079 N SER 74 455.793 22.760 71.182 1.00 0.00 +ATOM 1080 H SER 74 454.906 22.392 71.495 1.00 0.00 +ATOM 1081 CA SER 74 456.613 23.421 72.191 1.00 0.00 +ATOM 1082 HA SER 74 456.811 24.437 71.847 1.00 0.00 +ATOM 1083 CB SER 74 455.888 23.517 73.558 1.00 0.00 +ATOM 1084 HB2 SER 74 455.791 22.522 73.991 1.00 0.00 +ATOM 1085 HB3 SER 74 456.462 24.147 74.239 1.00 0.00 +ATOM 1086 OG SER 74 454.585 24.071 73.376 1.00 0.00 +ATOM 1087 HG SER 74 454.082 23.932 74.182 1.00 0.00 +ATOM 1088 C SER 74 457.942 22.758 72.468 1.00 0.00 +ATOM 1089 O SER 74 458.949 23.433 72.665 1.00 0.00 +ATOM 1090 N HE1 75 457.981 21.414 72.525 1.00 0.00 +ATOM 1091 H HE1 75 457.139 20.882 72.350 1.00 0.00 +ATOM 1092 CA HE1 75 459.166 20.699 72.962 1.00 0.00 +ATOM 1093 HA HE1 75 459.933 21.395 73.303 1.00 0.00 +ATOM 1094 CB HE1 75 458.836 19.747 74.135 1.00 0.00 +ATOM 1095 HB2 HE1 75 458.186 18.949 73.770 1.00 0.00 +ATOM 1096 HB3 HE1 75 459.757 19.289 74.497 1.00 0.00 +ATOM 1097 CG HE1 75 458.175 20.398 75.311 1.00 0.00 +ATOM 1098 ND1 HE1 75 456.810 20.280 75.506 1.00 0.00 +ATOM 1099 CE1 HE1 75 456.573 20.890 76.651 1.00 0.00 +ATOM 1100 HE1 HE1 75 455.595 20.982 77.103 1.00 0.00 +ATOM 1101 NE2 HE1 75 457.705 21.387 77.200 1.00 0.00 +ATOM 1102 HE2 HE1 75 457.778 21.871 78.084 1.00 0.00 +ATOM 1103 CD2 HE1 75 458.739 21.074 76.345 1.00 0.00 +ATOM 1104 HD2 HE1 75 459.788 21.291 76.482 1.00 0.00 +ATOM 1105 C HE1 75 459.779 19.840 71.882 1.00 0.00 +ATOM 1106 O HE1 75 460.637 19.008 72.166 1.00 0.00 +ATOM 1107 N LYS 76 459.346 19.975 70.616 1.00 0.00 +ATOM 1108 H LYS 76 458.623 20.647 70.401 1.00 0.00 +ATOM 1109 CA LYS 76 459.909 19.192 69.533 1.00 0.00 +ATOM 1110 HA LYS 76 459.866 18.162 69.875 1.00 0.00 +ATOM 1111 CB LYS 76 459.043 19.238 68.248 1.00 0.00 +ATOM 1112 HB2 LYS 76 459.450 18.509 67.549 1.00 0.00 +ATOM 1113 HB3 LYS 76 458.036 18.903 68.494 1.00 0.00 +ATOM 1114 CG LYS 76 458.954 20.595 67.536 1.00 0.00 +ATOM 1115 HG2 LYS 76 458.547 21.345 68.204 1.00 0.00 +ATOM 1116 HG3 LYS 76 459.962 20.900 67.256 1.00 0.00 +ATOM 1117 CD LYS 76 458.081 20.490 66.274 1.00 0.00 +ATOM 1118 HD2 LYS 76 458.067 19.458 65.924 1.00 0.00 +ATOM 1119 HD3 LYS 76 457.058 20.758 66.532 1.00 0.00 +ATOM 1120 CE LYS 76 458.538 21.360 65.102 1.00 0.00 +ATOM 1121 HE2 LYS 76 457.782 21.320 64.316 1.00 0.00 +ATOM 1122 HE3 LYS 76 458.650 22.392 65.438 1.00 0.00 +ATOM 1123 NZ LYS 76 459.824 20.862 64.562 1.00 0.00 +ATOM 1124 HZ1 LYS 76 459.724 19.896 64.278 1.00 0.00 +ATOM 1125 HZ2 LYS 76 460.108 21.416 63.767 1.00 0.00 +ATOM 1126 HZ3 LYS 76 460.538 20.912 65.276 1.00 0.00 +ATOM 1127 C LYS 76 461.380 19.488 69.245 1.00 0.00 +ATOM 1128 O LYS 76 461.791 20.650 69.278 1.00 0.00 +ATOM 1129 N PRO 77 462.237 18.503 68.960 1.00 0.00 +ATOM 1130 CD PRO 77 461.895 17.089 68.768 1.00 0.00 +ATOM 1131 HD2 PRO 77 461.036 16.960 68.110 1.00 0.00 +ATOM 1132 HD3 PRO 77 461.705 16.635 69.740 1.00 0.00 +ATOM 1133 CG PRO 77 463.144 16.464 68.143 1.00 0.00 +ATOM 1134 HG2 PRO 77 463.087 16.512 67.062 1.00 0.00 +ATOM 1135 HG3 PRO 77 463.298 15.440 68.481 1.00 0.00 +ATOM 1136 CB PRO 77 464.262 17.383 68.623 1.00 0.00 +ATOM 1137 HB2 PRO 77 465.135 17.326 67.971 1.00 0.00 +ATOM 1138 HB3 PRO 77 464.539 17.114 69.644 1.00 0.00 +ATOM 1139 CA PRO 77 463.623 18.777 68.622 1.00 0.00 +ATOM 1140 HA PRO 77 464.079 19.393 69.396 1.00 0.00 +ATOM 1141 C PRO 77 463.731 19.444 67.261 1.00 0.00 +ATOM 1142 O PRO 77 462.746 19.399 66.508 1.00 0.00 +ATOM 1143 N PRO 78 464.862 20.060 66.900 1.00 0.00 +ATOM 1144 CD PRO 78 466.049 20.231 67.756 1.00 0.00 +ATOM 1145 HD2 PRO 78 466.688 19.351 67.675 1.00 0.00 +ATOM 1146 HD3 PRO 78 465.790 20.424 68.796 1.00 0.00 +ATOM 1147 CG PRO 78 466.760 21.451 67.172 1.00 0.00 +ATOM 1148 HG2 PRO 78 467.836 21.415 67.348 1.00 0.00 +ATOM 1149 HG3 PRO 78 466.330 22.362 67.591 1.00 0.00 +ATOM 1150 CB PRO 78 466.422 21.359 65.682 1.00 0.00 +ATOM 1151 HB2 PRO 78 467.100 20.648 65.206 1.00 0.00 +ATOM 1152 HB3 PRO 78 466.491 22.332 65.193 1.00 0.00 +ATOM 1153 CA PRO 78 464.985 20.819 65.660 1.00 0.00 +ATOM 1154 HA PRO 78 464.293 21.661 65.706 1.00 0.00 +ATOM 1155 C PRO 78 464.703 20.012 64.416 1.00 0.00 +ATOM 1156 O PRO 78 464.066 20.535 63.504 1.00 0.00 +ATOM 1157 N ILE 79 465.131 18.737 64.369 1.00 0.00 +ATOM 1158 H ILE 79 465.643 18.349 65.148 1.00 0.00 +ATOM 1159 CA ILE 79 464.778 17.854 63.278 1.00 0.00 +ATOM 1160 HA ILE 79 464.361 18.468 62.486 1.00 0.00 +ATOM 1161 CB ILE 79 466.006 17.153 62.682 1.00 0.00 +ATOM 1162 HB ILE 79 466.823 17.878 62.681 1.00 0.00 +ATOM 1163 CG2 ILE 79 466.486 15.955 63.521 1.00 0.00 +ATOM 1164 HG21 ILE 79 465.789 15.121 63.436 1.00 0.00 +ATOM 1165 HG22 ILE 79 467.461 15.625 63.161 1.00 0.00 +ATOM 1166 HG23 ILE 79 466.586 16.243 64.568 1.00 0.00 +ATOM 1167 CG1 ILE 79 465.806 16.720 61.214 1.00 0.00 +ATOM 1168 HG12 ILE 79 466.697 16.184 60.882 1.00 0.00 +ATOM 1169 HG13 ILE 79 464.952 16.045 61.139 1.00 0.00 +ATOM 1170 CD1 ILE 79 465.597 17.909 60.272 1.00 0.00 +ATOM 1171 HD11 ILE 79 466.373 18.659 60.432 1.00 0.00 +ATOM 1172 HD12 ILE 79 465.658 17.559 59.241 1.00 0.00 +ATOM 1173 HD13 ILE 79 464.615 18.357 60.416 1.00 0.00 +ATOM 1174 C ILE 79 463.653 16.943 63.749 1.00 0.00 +ATOM 1175 O ILE 79 463.784 16.165 64.692 1.00 0.00 +ATOM 1176 N SER 80 462.461 17.092 63.145 1.00 0.00 +ATOM 1177 H SER 80 462.362 17.753 62.388 1.00 0.00 +ATOM 1178 CA SER 80 461.267 16.402 63.602 1.00 0.00 +ATOM 1179 HA SER 80 461.474 15.331 63.612 1.00 0.00 +ATOM 1180 CB SER 80 460.771 16.820 65.024 1.00 0.00 +ATOM 1181 HB2 SER 80 459.805 16.353 65.208 1.00 0.00 +ATOM 1182 HB3 SER 80 461.458 16.435 65.769 1.00 0.00 +ATOM 1183 OG SER 80 460.629 18.238 65.201 1.00 0.00 +ATOM 1184 HG SER 80 461.492 18.591 65.435 1.00 0.00 +ATOM 1185 C SER 80 460.136 16.660 62.643 1.00 0.00 +ATOM 1186 O SER 80 460.003 17.755 62.093 1.00 0.00 +ATOM 1187 N PHE 81 459.288 15.642 62.415 1.00 0.00 +ATOM 1188 H PHE 81 459.418 14.775 62.919 1.00 0.00 +ATOM 1189 CA PHE 81 458.231 15.673 61.423 1.00 0.00 +ATOM 1190 HA PHE 81 458.123 16.693 61.055 1.00 0.00 +ATOM 1191 CB PHE 81 458.561 14.778 60.188 1.00 0.00 +ATOM 1192 HB2 PHE 81 457.797 14.923 59.426 1.00 0.00 +ATOM 1193 HB3 PHE 81 459.503 15.121 59.757 1.00 0.00 +ATOM 1194 CG PHE 81 458.677 13.304 60.483 1.00 0.00 +ATOM 1195 CD1 PHE 81 459.877 12.760 60.970 1.00 0.00 +ATOM 1196 HD1 PHE 81 460.717 13.406 61.181 1.00 0.00 +ATOM 1197 CE1 PHE 81 460.008 11.379 61.160 1.00 0.00 +ATOM 1198 HE1 PHE 81 460.939 10.968 61.523 1.00 0.00 +ATOM 1199 CZ PHE 81 458.931 10.531 60.872 1.00 0.00 +ATOM 1200 HZ PHE 81 459.033 9.463 60.994 1.00 0.00 +ATOM 1201 CE2 PHE 81 457.727 11.061 60.397 1.00 0.00 +ATOM 1202 HE2 PHE 81 456.895 10.408 60.181 1.00 0.00 +ATOM 1203 CD2 PHE 81 457.604 12.441 60.200 1.00 0.00 +ATOM 1204 HD2 PHE 81 456.676 12.841 59.817 1.00 0.00 +ATOM 1205 C PHE 81 456.916 15.283 62.091 1.00 0.00 +ATOM 1206 O PHE 81 456.956 14.565 63.092 1.00 0.00 +ATOM 1207 N PRO 82 455.745 15.741 61.656 1.00 0.00 +ATOM 1208 CD PRO 82 455.549 16.603 60.487 1.00 0.00 +ATOM 1209 HD2 PRO 82 456.066 16.225 59.607 1.00 0.00 +ATOM 1210 HD3 PRO 82 455.880 17.615 60.722 1.00 0.00 +ATOM 1211 CG PRO 82 454.041 16.589 60.252 1.00 0.00 +ATOM 1212 HG2 PRO 82 453.781 15.722 59.647 1.00 0.00 +ATOM 1213 HG3 PRO 82 453.691 17.511 59.787 1.00 0.00 +ATOM 1214 CB PRO 82 453.488 16.411 61.665 1.00 0.00 +ATOM 1215 HB2 PRO 82 452.476 16.003 61.655 1.00 0.00 +ATOM 1216 HB3 PRO 82 453.494 17.373 62.179 1.00 0.00 +ATOM 1217 CA PRO 82 454.488 15.467 62.345 1.00 0.00 +ATOM 1218 HA PRO 82 454.564 15.740 63.396 1.00 0.00 +ATOM 1219 C PRO 82 454.041 14.028 62.211 1.00 0.00 +ATOM 1220 O PRO 82 454.287 13.386 61.191 1.00 0.00 +ATOM 1221 N LEU 83 453.364 13.494 63.243 1.00 0.00 +ATOM 1222 H LEU 83 453.192 14.047 64.069 1.00 0.00 +ATOM 1223 CA LEU 83 452.789 12.167 63.178 1.00 0.00 +ATOM 1224 HA LEU 83 453.543 11.490 62.779 1.00 0.00 +ATOM 1225 CB LEU 83 452.365 11.665 64.575 1.00 0.00 +ATOM 1226 HB2 LEU 83 451.660 12.382 65.001 1.00 0.00 +ATOM 1227 HB3 LEU 83 451.847 10.710 64.467 1.00 0.00 +ATOM 1228 CG LEU 83 453.541 11.473 65.553 1.00 0.00 +ATOM 1229 HG LEU 83 454.076 12.417 65.655 1.00 0.00 +ATOM 1230 CD1 LEU 83 453.017 11.081 66.937 1.00 0.00 +ATOM 1231 HD11 LEU 83 453.817 11.159 67.673 1.00 0.00 +ATOM 1232 HD12 LEU 83 452.200 11.736 67.232 1.00 0.00 +ATOM 1233 HD13 LEU 83 452.648 10.057 66.917 1.00 0.00 +ATOM 1234 CD2 LEU 83 454.527 10.399 65.072 1.00 0.00 +ATOM 1235 HD21 LEU 83 454.997 10.701 64.138 1.00 0.00 +ATOM 1236 HD22 LEU 83 455.311 10.264 65.815 1.00 0.00 +ATOM 1237 HD23 LEU 83 454.009 9.450 64.930 1.00 0.00 +ATOM 1238 C LEU 83 451.599 12.085 62.244 1.00 0.00 +ATOM 1239 O LEU 83 451.346 11.033 61.669 1.00 0.00 +ATOM 1240 N CYS 84 450.861 13.192 62.044 1.00 0.00 +ATOM 1241 H CYS 84 451.098 14.040 62.537 1.00 0.00 +ATOM 1242 CA CYS 84 449.782 13.250 61.078 1.00 0.00 +ATOM 1243 HA CYS 84 449.546 12.251 60.727 1.00 0.00 +ATOM 1244 CB CYS 84 448.481 13.826 61.684 1.00 0.00 +ATOM 1245 HB2 CYS 84 448.670 14.817 62.098 1.00 0.00 +ATOM 1246 HB3 CYS 84 447.729 13.910 60.900 1.00 0.00 +ATOM 1247 SG CYS 84 447.835 12.739 62.997 1.00 0.00 +ATOM 1248 HG CYS 84 448.839 12.925 63.847 1.00 0.00 +ATOM 1249 C CYS 84 450.159 14.110 59.895 1.00 0.00 +ATOM 1250 O CYS 84 450.334 15.320 60.012 1.00 0.00 +ATOM 1251 N ALA 85 450.250 13.502 58.703 1.00 0.00 +ATOM 1252 H ALA 85 450.091 12.505 58.635 1.00 0.00 +ATOM 1253 CA ALA 85 450.480 14.235 57.482 1.00 0.00 +ATOM 1254 HA ALA 85 450.009 15.216 57.557 1.00 0.00 +ATOM 1255 CB ALA 85 451.987 14.446 57.240 1.00 0.00 +ATOM 1256 HB1 ALA 85 452.492 13.483 57.159 1.00 0.00 +ATOM 1257 HB2 ALA 85 452.137 15.010 56.320 1.00 0.00 +ATOM 1258 HB3 ALA 85 452.414 15.009 58.066 1.00 0.00 +ATOM 1259 C ALA 85 449.828 13.497 56.331 1.00 0.00 +ATOM 1260 O ALA 85 449.687 12.279 56.371 1.00 0.00 +ATOM 1261 N ASN 86 449.352 14.229 55.293 1.00 0.00 +ATOM 1262 H ASN 86 449.462 15.232 55.327 1.00 0.00 +ATOM 1263 CA ASN 86 448.863 13.663 54.035 1.00 0.00 +ATOM 1264 HA ASN 86 448.382 14.481 53.497 1.00 0.00 +ATOM 1265 CB ASN 86 450.028 13.138 53.151 1.00 0.00 +ATOM 1266 HB2 ASN 86 450.394 12.191 53.551 1.00 0.00 +ATOM 1267 HB3 ASN 86 449.673 12.971 52.133 1.00 0.00 +ATOM 1268 CG ASN 86 451.192 14.117 53.123 1.00 0.00 +ATOM 1269 OD1 ASN 86 452.208 13.935 53.793 1.00 0.00 +ATOM 1270 ND2 ASN 86 451.055 15.206 52.336 1.00 0.00 +ATOM 1271 HD21 ASN 86 451.824 15.853 52.244 1.00 0.00 +ATOM 1272 HD22 ASN 86 450.198 15.355 51.827 1.00 0.00 +ATOM 1273 C ASN 86 447.818 12.557 54.177 1.00 0.00 +ATOM 1274 O ASN 86 447.840 11.564 53.449 1.00 0.00 +ATOM 1275 N GLY 87 446.873 12.703 55.128 1.00 0.00 +ATOM 1276 H GLY 87 446.876 13.522 55.718 1.00 0.00 +ATOM 1277 CA GLY 87 445.836 11.703 55.345 1.00 0.00 +ATOM 1278 HA2 GLY 87 445.056 12.163 55.947 1.00 0.00 +ATOM 1279 HA3 GLY 87 445.397 11.430 54.385 1.00 0.00 +ATOM 1280 C GLY 87 446.284 10.452 56.043 1.00 0.00 +ATOM 1281 O GLY 87 445.640 9.416 55.929 1.00 0.00 +ATOM 1282 N GLN 88 447.416 10.487 56.765 1.00 0.00 +ATOM 1283 H GLN 88 447.945 11.344 56.841 1.00 0.00 +ATOM 1284 CA GLN 88 447.918 9.310 57.435 1.00 0.00 +ATOM 1285 HA GLN 88 447.121 8.581 57.555 1.00 0.00 +ATOM 1286 CB GLN 88 449.056 8.657 56.615 1.00 0.00 +ATOM 1287 HB2 GLN 88 449.808 9.411 56.374 1.00 0.00 +ATOM 1288 HB3 GLN 88 449.530 7.884 57.219 1.00 0.00 +ATOM 1289 CG GLN 88 448.537 8.017 55.313 1.00 0.00 +ATOM 1290 HG2 GLN 88 447.856 7.203 55.558 1.00 0.00 +ATOM 1291 HG3 GLN 88 447.994 8.762 54.731 1.00 0.00 +ATOM 1292 CD GLN 88 449.675 7.474 54.465 1.00 0.00 +ATOM 1293 OE1 GLN 88 450.626 6.852 54.948 1.00 0.00 +ATOM 1294 NE2 GLN 88 449.578 7.705 53.137 1.00 0.00 +ATOM 1295 HE21 GLN 88 450.318 7.400 52.525 1.00 0.00 +ATOM 1296 HE22 GLN 88 448.771 8.184 52.767 1.00 0.00 +ATOM 1297 C GLN 88 448.453 9.634 58.813 1.00 0.00 +ATOM 1298 O GLN 88 449.054 10.680 59.040 1.00 0.00 +ATOM 1299 N VAL 89 448.262 8.706 59.772 1.00 0.00 +ATOM 1300 H VAL 89 447.709 7.888 59.560 1.00 0.00 +ATOM 1301 CA VAL 89 449.006 8.699 61.022 1.00 0.00 +ATOM 1302 HA VAL 89 449.298 9.714 61.285 1.00 0.00 +ATOM 1303 CB VAL 89 448.209 8.119 62.190 1.00 0.00 +ATOM 1304 HB VAL 89 447.846 7.126 61.922 1.00 0.00 +ATOM 1305 CG1 VAL 89 449.060 8.003 63.472 1.00 0.00 +ATOM 1306 HG11 VAL 89 449.520 8.963 63.709 1.00 0.00 +ATOM 1307 HG12 VAL 89 448.426 7.700 64.305 1.00 0.00 +ATOM 1308 HG13 VAL 89 449.834 7.249 63.350 1.00 0.00 +ATOM 1309 CG2 VAL 89 447.002 9.021 62.482 1.00 0.00 +ATOM 1310 HG21 VAL 89 446.365 9.100 61.604 1.00 0.00 +ATOM 1311 HG22 VAL 89 446.413 8.603 63.297 1.00 0.00 +ATOM 1312 HG23 VAL 89 447.341 10.013 62.770 1.00 0.00 +ATOM 1313 C VAL 89 450.246 7.846 60.822 1.00 0.00 +ATOM 1314 O VAL 89 450.170 6.730 60.319 1.00 0.00 +ATOM 1315 N PHE 90 451.441 8.337 61.197 1.00 0.00 +ATOM 1316 H PHE 90 451.483 9.254 61.611 1.00 0.00 +ATOM 1317 CA PHE 90 452.674 7.581 61.135 1.00 0.00 +ATOM 1318 HA PHE 90 452.842 7.313 60.091 1.00 0.00 +ATOM 1319 CB PHE 90 453.853 8.486 61.587 1.00 0.00 +ATOM 1320 HB2 PHE 90 453.892 9.368 60.945 1.00 0.00 +ATOM 1321 HB3 PHE 90 453.662 8.831 62.604 1.00 0.00 +ATOM 1322 CG PHE 90 455.192 7.796 61.538 1.00 0.00 +ATOM 1323 CD1 PHE 90 455.882 7.667 60.326 1.00 0.00 +ATOM 1324 HD1 PHE 90 455.467 8.094 59.425 1.00 0.00 +ATOM 1325 CE1 PHE 90 457.106 6.985 60.272 1.00 0.00 +ATOM 1326 HE1 PHE 90 457.637 6.895 59.336 1.00 0.00 +ATOM 1327 CZ PHE 90 457.642 6.421 61.438 1.00 0.00 +ATOM 1328 HZ PHE 90 458.584 5.893 61.400 1.00 0.00 +ATOM 1329 CE2 PHE 90 456.958 6.544 62.654 1.00 0.00 +ATOM 1330 HE2 PHE 90 457.370 6.109 63.554 1.00 0.00 +ATOM 1331 CD2 PHE 90 455.742 7.236 62.703 1.00 0.00 +ATOM 1332 HD2 PHE 90 455.218 7.323 63.644 1.00 0.00 +ATOM 1333 C PHE 90 452.656 6.301 61.967 1.00 0.00 +ATOM 1334 O PHE 90 452.329 6.293 63.154 1.00 0.00 +ATOM 1335 N GLY 91 453.063 5.193 61.333 1.00 0.00 +ATOM 1336 H GLY 91 453.340 5.266 60.365 1.00 0.00 +ATOM 1337 CA GLY 91 453.194 3.887 61.937 1.00 0.00 +ATOM 1338 HA2 GLY 91 453.768 3.950 62.862 1.00 0.00 +ATOM 1339 HA3 GLY 91 452.208 3.470 62.142 1.00 0.00 +ATOM 1340 C GLY 91 453.913 3.024 60.952 1.00 0.00 +ATOM 1341 O GLY 91 454.427 3.515 59.946 1.00 0.00 +ATOM 1342 N LEU 92 453.973 1.706 61.182 1.00 0.00 +ATOM 1343 H LEU 92 453.540 1.315 62.006 1.00 0.00 +ATOM 1344 CA LEU 92 454.608 0.805 60.242 1.00 0.00 +ATOM 1345 HA LEU 92 455.462 1.309 59.789 1.00 0.00 +ATOM 1346 CB LEU 92 455.140 -0.477 60.926 1.00 0.00 +ATOM 1347 HB2 LEU 92 454.292 -1.040 61.320 1.00 0.00 +ATOM 1348 HB3 LEU 92 455.635 -1.093 60.173 1.00 0.00 +ATOM 1349 CG LEU 92 456.135 -0.206 62.077 1.00 0.00 +ATOM 1350 HG LEU 92 455.596 0.293 62.882 1.00 0.00 +ATOM 1351 CD1 LEU 92 456.676 -1.524 62.649 1.00 0.00 +ATOM 1352 HD11 LEU 92 457.127 -1.340 63.625 1.00 0.00 +ATOM 1353 HD12 LEU 92 455.864 -2.243 62.767 1.00 0.00 +ATOM 1354 HD13 LEU 92 457.428 -1.942 61.978 1.00 0.00 +ATOM 1355 CD2 LEU 92 457.300 0.708 61.663 1.00 0.00 +ATOM 1356 HD21 LEU 92 456.938 1.711 61.440 1.00 0.00 +ATOM 1357 HD22 LEU 92 458.015 0.782 62.483 1.00 0.00 +ATOM 1358 HD23 LEU 92 457.804 0.299 60.787 1.00 0.00 +ATOM 1359 C LEU 92 453.654 0.447 59.117 1.00 0.00 +ATOM 1360 O LEU 92 452.437 0.506 59.275 1.00 0.00 +ATOM 1361 N TYR 93 454.213 0.087 57.941 1.00 0.00 +ATOM 1362 H TYR 93 455.220 0.058 57.884 1.00 0.00 +ATOM 1363 CA TYR 93 453.480 -0.345 56.758 1.00 0.00 +ATOM 1364 HA TYR 93 454.244 -0.614 56.029 1.00 0.00 +ATOM 1365 CB TYR 93 452.619 -1.627 56.975 1.00 0.00 +ATOM 1366 HB2 TYR 93 451.713 -1.344 57.503 1.00 0.00 +ATOM 1367 HB3 TYR 93 452.331 -2.037 56.013 1.00 0.00 +ATOM 1368 CG TYR 93 453.331 -2.707 57.754 1.00 0.00 +ATOM 1369 CD1 TYR 93 453.079 -2.840 59.129 1.00 0.00 +ATOM 1370 HD1 TYR 93 452.382 -2.174 59.616 1.00 0.00 +ATOM 1371 CE1 TYR 93 453.727 -3.821 59.887 1.00 0.00 +ATOM 1372 HE1 TYR 93 453.532 -3.892 60.944 1.00 0.00 +ATOM 1373 CZ TYR 93 454.625 -4.697 59.276 1.00 0.00 +ATOM 1374 OH TYR 93 455.270 -5.677 60.056 1.00 0.00 +ATOM 1375 HH TYR 93 454.953 -5.697 60.957 1.00 0.00 +ATOM 1376 CE2 TYR 93 454.870 -4.598 57.901 1.00 0.00 +ATOM 1377 HE2 TYR 93 455.563 -5.278 57.427 1.00 0.00 +ATOM 1378 CD2 TYR 93 454.222 -3.609 57.141 1.00 0.00 +ATOM 1379 HD2 TYR 93 454.416 -3.538 56.080 1.00 0.00 +ATOM 1380 C TYR 93 452.642 0.755 56.100 1.00 0.00 +ATOM 1381 O TYR 93 451.633 0.494 55.450 1.00 0.00 +ATOM 1382 N LYS 94 453.088 2.032 56.172 1.00 0.00 +ATOM 1383 H LYS 94 453.932 2.224 56.692 1.00 0.00 +ATOM 1384 CA LYS 94 452.372 3.172 55.597 1.00 0.00 +ATOM 1385 HA LYS 94 451.408 3.262 56.099 1.00 0.00 +ATOM 1386 CB LYS 94 453.139 4.519 55.734 1.00 0.00 +ATOM 1387 HB2 LYS 94 453.765 4.645 54.850 1.00 0.00 +ATOM 1388 HB3 LYS 94 452.403 5.318 55.729 1.00 0.00 +ATOM 1389 CG LYS 94 454.057 4.720 56.946 1.00 0.00 +ATOM 1390 HG2 LYS 94 453.476 4.534 57.848 1.00 0.00 +ATOM 1391 HG3 LYS 94 454.888 4.015 56.898 1.00 0.00 +ATOM 1392 CD LYS 94 454.614 6.163 57.005 1.00 0.00 +ATOM 1393 HD2 LYS 94 453.781 6.828 57.240 1.00 0.00 +ATOM 1394 HD3 LYS 94 455.334 6.223 57.821 1.00 0.00 +ATOM 1395 CE LYS 94 455.282 6.656 55.707 1.00 0.00 +ATOM 1396 HE2 LYS 94 456.235 6.142 55.571 1.00 0.00 +ATOM 1397 HE3 LYS 94 454.635 6.433 54.859 1.00 0.00 +ATOM 1398 NZ LYS 94 455.491 8.121 55.746 1.00 0.00 +ATOM 1399 HZ1 LYS 94 456.116 8.357 56.504 1.00 0.00 +ATOM 1400 HZ2 LYS 94 455.895 8.435 54.875 1.00 0.00 +ATOM 1401 HZ3 LYS 94 454.606 8.589 55.888 1.00 0.00 +ATOM 1402 C LYS 94 452.131 3.041 54.101 1.00 0.00 +ATOM 1403 O LYS 94 451.120 3.452 53.541 1.00 0.00 +ATOM 1404 N ASN 95 453.141 2.482 53.421 1.00 0.00 +ATOM 1405 H ASN 95 453.941 2.162 53.949 1.00 0.00 +ATOM 1406 CA ASN 95 453.258 2.426 51.986 1.00 0.00 +ATOM 1407 HA ASN 95 452.979 3.396 51.571 1.00 0.00 +ATOM 1408 CB ASN 95 454.737 2.114 51.615 1.00 0.00 +ATOM 1409 HB2 ASN 95 454.911 1.038 51.672 1.00 0.00 +ATOM 1410 HB3 ASN 95 454.931 2.438 50.591 1.00 0.00 +ATOM 1411 CG ASN 95 455.698 2.797 52.585 1.00 0.00 +ATOM 1412 OD1 ASN 95 456.028 2.253 53.642 1.00 0.00 +ATOM 1413 ND2 ASN 95 456.115 4.040 52.280 1.00 0.00 +ATOM 1414 HD21 ASN 95 456.756 4.508 52.901 1.00 0.00 +ATOM 1415 HD22 ASN 95 455.840 4.463 51.407 1.00 0.00 +ATOM 1416 C ASN 95 452.370 1.351 51.390 1.00 0.00 +ATOM 1417 O ASN 95 452.042 1.379 50.209 1.00 0.00 +ATOM 1418 N THR 96 451.960 0.374 52.219 1.00 0.00 +ATOM 1419 H THR 96 452.225 0.408 53.193 1.00 0.00 +ATOM 1420 CA THR 96 451.212 -0.787 51.766 1.00 0.00 +ATOM 1421 HA THR 96 451.270 -0.863 50.680 1.00 0.00 +ATOM 1422 CB THR 96 451.756 -2.104 52.350 1.00 0.00 +ATOM 1423 HB THR 96 451.381 -2.939 51.758 1.00 0.00 +ATOM 1424 CG2 THR 96 453.292 -2.093 52.312 1.00 0.00 +ATOM 1425 HG21 THR 96 453.703 -1.383 53.031 1.00 0.00 +ATOM 1426 HG22 THR 96 453.662 -3.088 52.562 1.00 0.00 +ATOM 1427 HG23 THR 96 453.637 -1.841 51.309 1.00 0.00 +ATOM 1428 OG1 THR 96 451.410 -2.311 53.717 1.00 0.00 +ATOM 1429 HG1 THR 96 451.718 -1.563 54.229 1.00 0.00 +ATOM 1430 C THR 96 449.756 -0.662 52.148 1.00 0.00 +ATOM 1431 O THR 96 448.915 -1.451 51.719 1.00 0.00 +ATOM 1432 N CYS 97 449.404 0.334 52.990 1.00 0.00 +ATOM 1433 H CYS 97 450.091 1.004 53.303 1.00 0.00 +ATOM 1434 CA CYS 97 448.127 0.311 53.660 1.00 0.00 +ATOM 1435 HA CYS 97 447.920 -0.733 53.890 1.00 0.00 +ATOM 1436 CB CYS 97 448.124 1.039 55.035 1.00 0.00 +ATOM 1437 HB2 CYS 97 447.211 0.745 55.552 1.00 0.00 +ATOM 1438 HB3 CYS 97 448.968 0.687 55.628 1.00 0.00 +ATOM 1439 SG CYS 97 448.158 2.857 54.980 1.00 0.00 +ATOM 1440 HG CYS 97 448.038 3.029 56.301 1.00 0.00 +ATOM 1441 C CYS 97 446.997 0.805 52.780 1.00 0.00 +ATOM 1442 O CYS 97 446.984 1.923 52.268 1.00 0.00 +ATOM 1443 N VAL 98 445.995 -0.042 52.549 1.00 0.00 +ATOM 1444 H VAL 98 446.013 -0.948 52.992 1.00 0.00 +ATOM 1445 CA VAL 98 444.944 0.202 51.584 1.00 0.00 +ATOM 1446 HA VAL 98 445.405 0.418 50.619 1.00 0.00 +ATOM 1447 CB VAL 98 444.147 -1.090 51.455 1.00 0.00 +ATOM 1448 HB VAL 98 443.693 -1.341 52.415 1.00 0.00 +ATOM 1449 CG1 VAL 98 443.029 -0.978 50.409 1.00 0.00 +ATOM 1450 HG11 VAL 98 442.466 -1.911 50.372 1.00 0.00 +ATOM 1451 HG12 VAL 98 442.341 -0.180 50.638 1.00 0.00 +ATOM 1452 HG13 VAL 98 443.460 -0.786 49.426 1.00 0.00 +ATOM 1453 CG2 VAL 98 445.089 -2.237 51.041 1.00 0.00 +ATOM 1454 HG21 VAL 98 445.656 -1.955 50.152 1.00 0.00 +ATOM 1455 HG22 VAL 98 445.784 -2.497 51.837 1.00 0.00 +ATOM 1456 HG23 VAL 98 444.503 -3.129 50.814 1.00 0.00 +ATOM 1457 C VAL 98 444.041 1.371 51.945 1.00 0.00 +ATOM 1458 O VAL 98 443.899 2.328 51.178 1.00 0.00 +ATOM 1459 N GLY 99 443.479 1.368 53.173 1.00 0.00 +ATOM 1460 H GLY 99 443.669 0.595 53.797 1.00 0.00 +ATOM 1461 CA GLY 99 442.426 2.307 53.568 1.00 0.00 +ATOM 1462 HA2 GLY 99 442.343 2.297 54.653 1.00 0.00 +ATOM 1463 HA3 GLY 99 442.681 3.320 53.255 1.00 0.00 +ATOM 1464 C GLY 99 441.103 1.909 52.958 1.00 0.00 +ATOM 1465 O GLY 99 441.063 1.297 51.903 1.00 0.00 +ATOM 1466 N SER 100 439.959 2.217 53.579 1.00 0.00 +ATOM 1467 H SER 100 439.949 2.702 54.466 1.00 0.00 +ATOM 1468 CA SER 100 438.708 1.751 52.985 1.00 0.00 +ATOM 1469 HA SER 100 438.689 2.033 51.931 1.00 0.00 +ATOM 1470 CB SER 100 438.486 0.208 53.092 1.00 0.00 +ATOM 1471 HB2 SER 100 439.429 -0.311 52.921 1.00 0.00 +ATOM 1472 HB3 SER 100 438.137 -0.069 54.087 1.00 0.00 +ATOM 1473 OG SER 100 437.563 -0.253 52.107 1.00 0.00 +ATOM 1474 HG SER 100 437.364 -1.173 52.292 1.00 0.00 +ATOM 1475 C SER 100 437.554 2.410 53.676 1.00 0.00 +ATOM 1476 O SER 100 437.269 2.095 54.833 1.00 0.00 +ATOM 1477 N ASP 101 436.877 3.377 53.014 1.00 0.00 +ATOM 1478 H ASP 101 437.140 3.632 52.075 1.00 0.00 +ATOM 1479 CA ASP 101 435.722 4.012 53.609 1.00 0.00 +ATOM 1480 HA ASP 101 436.062 4.293 54.605 1.00 0.00 +ATOM 1481 CB ASP 101 435.317 5.356 52.952 1.00 0.00 +ATOM 1482 HB2 ASP 101 436.225 5.878 52.644 1.00 0.00 +ATOM 1483 HB3 ASP 101 434.721 5.158 52.060 1.00 0.00 +ATOM 1484 CG ASP 101 434.540 6.276 53.892 1.00 0.00 +ATOM 1485 OD1 ASP 101 434.003 5.798 54.930 1.00 0.00 +ATOM 1486 OD2 ASP 101 434.471 7.485 53.584 1.00 0.00 +ATOM 1487 C ASP 101 434.559 3.030 53.789 1.00 0.00 +ATOM 1488 O ASP 101 434.224 2.195 52.952 1.00 0.00 +ATOM 1489 N ASN 102 434.027 3.153 54.996 1.00 0.00 +ATOM 1490 H ASN 102 434.361 3.984 55.453 1.00 0.00 +ATOM 1491 CA ASN 102 433.296 2.277 55.872 1.00 0.00 +ATOM 1492 HA ASN 102 432.231 2.341 55.645 1.00 0.00 +ATOM 1493 CB ASN 102 433.814 0.811 55.747 1.00 0.00 +ATOM 1494 HB2 ASN 102 433.886 0.522 54.701 1.00 0.00 +ATOM 1495 HB3 ASN 102 434.818 0.753 56.171 1.00 0.00 +ATOM 1496 CG ASN 102 432.913 -0.228 56.399 1.00 0.00 +ATOM 1497 OD1 ASN 102 431.689 -0.148 56.482 1.00 0.00 +ATOM 1498 ND2 ASN 102 433.551 -1.342 56.822 1.00 0.00 +ATOM 1499 HD21 ASN 102 434.550 -1.421 56.706 1.00 0.00 +ATOM 1500 HD22 ASN 102 433.025 -2.063 57.287 1.00 0.00 +ATOM 1501 C ASN 102 433.592 2.882 57.254 1.00 0.00 +ATOM 1502 O ASN 102 433.396 2.262 58.299 1.00 0.00 +ATOM 1503 N VAL 103 434.093 4.146 57.306 1.00 0.00 +ATOM 1504 H VAL 103 434.200 4.687 56.459 1.00 0.00 +ATOM 1505 CA VAL 103 434.622 4.718 58.526 1.00 0.00 +ATOM 1506 HA VAL 103 434.776 3.915 59.239 1.00 0.00 +ATOM 1507 CB VAL 103 436.005 5.331 58.321 1.00 0.00 +ATOM 1508 HB VAL 103 436.699 4.519 58.099 1.00 0.00 +ATOM 1509 CG1 VAL 103 436.035 6.302 57.138 1.00 0.00 +ATOM 1510 HG11 VAL 103 435.197 6.998 57.173 1.00 0.00 +ATOM 1511 HG12 VAL 103 436.963 6.866 57.144 1.00 0.00 +ATOM 1512 HG13 VAL 103 436.033 5.740 56.212 1.00 0.00 +ATOM 1513 CG2 VAL 103 436.513 6.034 59.588 1.00 0.00 +ATOM 1514 HG21 VAL 103 436.397 5.376 60.450 1.00 0.00 +ATOM 1515 HG22 VAL 103 437.571 6.263 59.478 1.00 0.00 +ATOM 1516 HG23 VAL 103 435.972 6.965 59.753 1.00 0.00 +ATOM 1517 C VAL 103 433.616 5.661 59.136 1.00 0.00 +ATOM 1518 O VAL 103 433.586 5.845 60.345 1.00 0.00 +ATOM 1519 N THR 104 432.642 6.166 58.359 1.00 0.00 +ATOM 1520 H THR 104 432.666 5.990 57.364 1.00 0.00 +ATOM 1521 CA THR 104 431.483 6.876 58.905 1.00 0.00 +ATOM 1522 HA THR 104 431.839 7.764 59.431 1.00 0.00 +ATOM 1523 CB THR 104 430.587 7.325 57.765 1.00 0.00 +ATOM 1524 HB THR 104 430.399 6.494 57.083 1.00 0.00 +ATOM 1525 CG2 THR 104 429.248 7.895 58.243 1.00 0.00 +ATOM 1526 HG21 THR 104 429.413 8.661 59.001 1.00 0.00 +ATOM 1527 HG22 THR 104 428.718 8.337 57.398 1.00 0.00 +ATOM 1528 HG23 THR 104 428.622 7.103 58.655 1.00 0.00 +ATOM 1529 OG1 THR 104 431.262 8.367 57.074 1.00 0.00 +ATOM 1530 HG1 THR 104 432.033 8.000 56.647 1.00 0.00 +ATOM 1531 C THR 104 430.703 6.039 59.906 1.00 0.00 +ATOM 1532 O THR 104 430.453 6.465 61.036 1.00 0.00 +ATOM 1533 N ASP 105 430.392 4.780 59.559 1.00 0.00 +ATOM 1534 H ASP 105 430.612 4.454 58.630 1.00 0.00 +ATOM 1535 CA ASP 105 429.780 3.839 60.470 1.00 0.00 +ATOM 1536 HA ASP 105 428.917 4.322 60.928 1.00 0.00 +ATOM 1537 CB ASP 105 429.266 2.619 59.685 1.00 0.00 +ATOM 1538 HB2 ASP 105 430.061 2.227 59.049 1.00 0.00 +ATOM 1539 HB3 ASP 105 428.962 1.851 60.397 1.00 0.00 +ATOM 1540 CG ASP 105 428.056 2.954 58.830 1.00 0.00 +ATOM 1541 OD1 ASP 105 427.572 2.000 58.173 1.00 0.00 +ATOM 1542 OD2 ASP 105 427.604 4.124 58.825 1.00 0.00 +ATOM 1543 C ASP 105 430.703 3.402 61.610 1.00 0.00 +ATOM 1544 O ASP 105 430.274 3.302 62.758 1.00 0.00 +ATOM 1545 N PHE 106 432.015 3.165 61.355 1.00 0.00 +ATOM 1546 H PHE 106 432.360 3.257 60.410 1.00 0.00 +ATOM 1547 CA PHE 106 432.976 2.840 62.406 1.00 0.00 +ATOM 1548 HA PHE 106 432.642 1.930 62.907 1.00 0.00 +ATOM 1549 CB PHE 106 434.378 2.574 61.794 1.00 0.00 +ATOM 1550 HB2 PHE 106 434.272 1.743 61.107 1.00 0.00 +ATOM 1551 HB3 PHE 106 434.698 3.453 61.243 1.00 0.00 +ATOM 1552 CG PHE 106 435.430 2.258 62.829 1.00 0.00 +ATOM 1553 CD1 PHE 106 435.572 0.962 63.347 1.00 0.00 +ATOM 1554 HD1 PHE 106 434.949 0.161 62.976 1.00 0.00 +ATOM 1555 CE1 PHE 106 436.502 0.703 64.363 1.00 0.00 +ATOM 1556 HE1 PHE 106 436.603 -0.296 64.761 1.00 0.00 +ATOM 1557 CZ PHE 106 437.291 1.743 64.870 1.00 0.00 +ATOM 1558 HZ PHE 106 438.008 1.550 65.651 1.00 0.00 +ATOM 1559 CE2 PHE 106 437.167 3.034 64.351 1.00 0.00 +ATOM 1560 HE2 PHE 106 437.787 3.826 64.739 1.00 0.00 +ATOM 1561 CD2 PHE 106 436.244 3.290 63.333 1.00 0.00 +ATOM 1562 HD2 PHE 106 436.149 4.294 62.944 1.00 0.00 +ATOM 1563 C PHE 106 433.085 3.944 63.448 1.00 0.00 +ATOM 1564 O PHE 106 433.036 3.677 64.645 1.00 0.00 +ATOM 1565 N ASN 107 433.168 5.212 63.001 1.00 0.00 +ATOM 1566 H ASN 107 433.182 5.369 62.007 1.00 0.00 +ATOM 1567 CA ASN 107 433.168 6.384 63.854 1.00 0.00 +ATOM 1568 HA ASN 107 434.038 6.342 64.512 1.00 0.00 +ATOM 1569 CB ASN 107 433.214 7.691 63.015 1.00 0.00 +ATOM 1570 HB2 ASN 107 432.442 7.674 62.246 1.00 0.00 +ATOM 1571 HB3 ASN 107 433.024 8.543 63.668 1.00 0.00 +ATOM 1572 CG ASN 107 434.572 7.888 62.362 1.00 0.00 +ATOM 1573 OD1 ASN 107 435.472 7.049 62.420 1.00 0.00 +ATOM 1574 ND2 ASN 107 434.737 9.049 61.697 1.00 0.00 +ATOM 1575 HD21 ASN 107 435.596 9.207 61.190 1.00 0.00 +ATOM 1576 HD22 ASN 107 434.006 9.742 61.692 1.00 0.00 +ATOM 1577 C ASN 107 431.916 6.452 64.707 1.00 0.00 +ATOM 1578 O ASN 107 431.994 6.646 65.915 1.00 0.00 +ATOM 1579 N ALA 108 430.731 6.235 64.110 1.00 0.00 +ATOM 1580 H ALA 108 430.704 6.069 63.113 1.00 0.00 +ATOM 1581 CA ALA 108 429.475 6.196 64.822 1.00 0.00 +ATOM 1582 HA ALA 108 429.358 7.145 65.347 1.00 0.00 +ATOM 1583 CB ALA 108 428.377 6.118 63.757 1.00 0.00 +ATOM 1584 HB1 ALA 108 428.508 5.228 63.146 1.00 0.00 +ATOM 1585 HB2 ALA 108 427.400 6.081 64.241 1.00 0.00 +ATOM 1586 HB3 ALA 108 428.418 6.999 63.116 1.00 0.00 +ATOM 1587 C ALA 108 429.349 5.078 65.859 1.00 0.00 +ATOM 1588 O ALA 108 428.951 5.321 66.991 1.00 0.00 +ATOM 1589 N ILE 109 429.755 3.832 65.530 1.00 0.00 +ATOM 1590 H ILE 109 430.076 3.656 64.589 1.00 0.00 +ATOM 1591 CA ILE 109 429.820 2.729 66.489 1.00 0.00 +ATOM 1592 HA ILE 109 428.834 2.614 66.943 1.00 0.00 +ATOM 1593 CB ILE 109 430.173 1.415 65.778 1.00 0.00 +ATOM 1594 HB ILE 109 431.095 1.572 65.214 1.00 0.00 +ATOM 1595 CG2 ILE 109 430.418 0.287 66.804 1.00 0.00 +ATOM 1596 HG21 ILE 109 429.544 0.180 67.446 1.00 0.00 +ATOM 1597 HG22 ILE 109 430.602 -0.660 66.305 1.00 0.00 +ATOM 1598 HG23 ILE 109 431.288 0.503 67.422 1.00 0.00 +ATOM 1599 CG1 ILE 109 429.060 0.980 64.793 1.00 0.00 +ATOM 1600 HG12 ILE 109 428.238 0.541 65.361 1.00 0.00 +ATOM 1601 HG13 ILE 109 428.660 1.834 64.249 1.00 0.00 +ATOM 1602 CD1 ILE 109 429.564 -0.042 63.764 1.00 0.00 +ATOM 1603 HD11 ILE 109 429.921 0.487 62.880 1.00 0.00 +ATOM 1604 HD12 ILE 109 430.376 -0.654 64.152 1.00 0.00 +ATOM 1605 HD13 ILE 109 428.740 -0.693 63.471 1.00 0.00 +ATOM 1606 C ILE 109 430.814 3.033 67.606 1.00 0.00 +ATOM 1607 O ILE 109 430.554 2.794 68.792 1.00 0.00 +ATOM 1608 N ALA 110 431.983 3.596 67.278 1.00 0.00 +ATOM 1609 H ALA 110 432.163 3.821 66.310 1.00 0.00 +ATOM 1610 CA ALA 110 433.054 3.808 68.219 1.00 0.00 +ATOM 1611 HA ALA 110 433.182 2.899 68.808 1.00 0.00 +ATOM 1612 CB ALA 110 434.349 4.045 67.425 1.00 0.00 +ATOM 1613 HB1 ALA 110 434.259 4.953 66.827 1.00 0.00 +ATOM 1614 HB2 ALA 110 435.186 4.154 68.115 1.00 0.00 +ATOM 1615 HB3 ALA 110 434.553 3.199 66.769 1.00 0.00 +ATOM 1616 C ALA 110 432.831 4.959 69.179 1.00 0.00 +ATOM 1617 O ALA 110 433.438 4.995 70.250 1.00 0.00 +ATOM 1618 N THR 111 431.964 5.926 68.831 1.00 0.00 +ATOM 1619 H THR 111 431.480 5.878 67.945 1.00 0.00 +ATOM 1620 CA THR 111 431.707 7.059 69.708 1.00 0.00 +ATOM 1621 HA THR 111 432.377 7.016 70.566 1.00 0.00 +ATOM 1622 CB THR 111 431.963 8.415 69.060 1.00 0.00 +ATOM 1623 HB THR 111 431.842 9.213 69.793 1.00 0.00 +ATOM 1624 CG2 THR 111 433.402 8.466 68.526 1.00 0.00 +ATOM 1625 HG21 THR 111 433.485 9.278 67.804 1.00 0.00 +ATOM 1626 HG22 THR 111 434.081 8.673 69.353 1.00 0.00 +ATOM 1627 HG23 THR 111 433.707 7.545 68.032 1.00 0.00 +ATOM 1628 OG1 THR 111 431.086 8.670 67.968 1.00 0.00 +ATOM 1629 HG1 THR 111 431.223 7.988 67.314 1.00 0.00 +ATOM 1630 C THR 111 430.315 7.105 70.295 1.00 0.00 +ATOM 1631 O THR 111 430.038 8.000 71.090 1.00 0.00 +ATOM 1632 N CYS 112 429.402 6.167 69.966 1.00 0.00 +ATOM 1633 H CYS 112 429.635 5.429 69.316 1.00 0.00 +ATOM 1634 CA CYS 112 428.073 6.164 70.566 1.00 0.00 +ATOM 1635 HA CYS 112 427.729 7.197 70.636 1.00 0.00 +ATOM 1636 CB CYS 112 427.030 5.413 69.695 1.00 0.00 +ATOM 1637 HB2 CYS 112 426.038 5.580 70.115 1.00 0.00 +ATOM 1638 HB3 CYS 112 427.039 5.823 68.686 1.00 0.00 +ATOM 1639 SG CYS 112 427.324 3.602 69.613 1.00 0.00 +ATOM 1640 HG CYS 112 427.289 3.380 70.936 1.00 0.00 +ATOM 1641 C CYS 112 428.058 5.578 71.982 1.00 0.00 +ATOM 1642 O CYS 112 429.027 4.954 72.413 1.00 0.00 +ATOM 1643 N ASP 113 426.952 5.752 72.748 1.00 0.00 +ATOM 1644 H ASP 113 426.155 6.246 72.372 1.00 0.00 +ATOM 1645 CA ASP 113 426.914 5.370 74.156 1.00 0.00 +ATOM 1646 HA ASP 113 427.903 5.016 74.443 1.00 0.00 +ATOM 1647 CB ASP 113 426.651 6.606 75.066 1.00 0.00 +ATOM 1648 HB2 ASP 113 426.990 6.345 76.070 1.00 0.00 +ATOM 1649 HB3 ASP 113 427.293 7.421 74.725 1.00 0.00 +ATOM 1650 CG ASP 113 425.229 7.139 75.210 1.00 0.00 +ATOM 1651 OD1 ASP 113 424.231 6.456 74.879 1.00 0.00 +ATOM 1652 OD2 ASP 113 425.104 8.280 75.712 1.00 0.00 +ATOM 1653 C ASP 113 425.975 4.234 74.508 1.00 0.00 +ATOM 1654 O ASP 113 426.016 3.721 75.633 1.00 0.00 +ATOM 1655 OXT ASP 113 425.097 3.884 73.722 1.00 0.00 +TER +ATOM 1656 ZN ZN1 114 442.651 0.750 57.290 1.00 0.00 +TER +ATOM 1657 ZN ZN2 115 455.033 18.827 75.069 1.00 0.00 +TER +ATOM 1658 ZN ZN4 116 439.355 6.392 70.261 1.00 0.00 +TER +END
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/solv_ions.gro Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,38379 @@ +LYSOZYME in water +38376 + 1LYS N 1 4.434 3.396 2.469 + 1LYS H1 2 4.510 3.450 2.431 + 1LYS H2 3 4.368 3.376 2.397 + 1LYS H3 4 4.390 3.448 2.542 + 1LYS CA 5 4.487 3.269 2.524 + 1LYS HA 6 4.531 3.217 2.451 + 1LYS CB 7 4.585 3.306 2.636 + 1LYS HB1 8 4.661 3.357 2.597 + 1LYS HB2 9 4.537 3.363 2.703 + 1LYS CG 10 4.643 3.187 2.711 + 1LYS HG1 11 4.574 3.151 2.773 + 1LYS HG2 12 4.668 3.116 2.644 + 1LYS CD 13 4.767 3.227 2.790 + 1LYS HD1 14 4.843 3.245 2.727 + 1LYS HD2 15 4.747 3.309 2.843 + 1LYS CE 16 4.804 3.113 2.883 + 1LYS HE1 17 4.739 3.108 2.959 + 1LYS HE2 18 4.804 3.026 2.834 + 1LYS NZ 19 4.940 3.139 2.937 + 1LYS HZ1 20 4.967 3.065 2.999 + 1LYS HZ2 21 5.006 3.144 2.861 + 1LYS HZ3 22 4.940 3.226 2.987 + 1LYS C 23 4.372 3.188 2.583 + 1LYS O 24 4.293 3.243 2.659 + 2VAL N 25 4.372 3.058 2.563 + 2VAL H 26 4.434 3.022 2.493 + 2VAL CA 27 4.288 2.962 2.634 + 2VAL HA 28 4.215 3.014 2.677 + 2VAL CB 29 4.212 2.865 2.544 + 2VAL HB 30 4.284 2.814 2.497 + 2VAL CG1 31 4.123 2.770 2.624 + 2VAL HG11 32 4.075 2.709 2.561 + 2VAL HG12 33 4.180 2.717 2.686 + 2VAL HG13 34 4.056 2.823 2.676 + 2VAL CG2 35 4.127 2.933 2.438 + 2VAL HG21 36 4.081 2.864 2.383 + 2VAL HG22 37 4.060 2.992 2.482 + 2VAL HG23 38 4.186 2.989 2.379 + 2VAL C 39 4.378 2.893 2.738 + 2VAL O 40 4.474 2.823 2.701 + 3PHE N 41 4.347 2.917 2.863 + 3PHE H 42 4.273 2.981 2.883 + 3PHE CA 43 4.417 2.852 2.975 + 3PHE HA 44 4.513 2.859 2.950 + 3PHE CB 45 4.395 2.925 3.108 + 3PHE HB1 46 4.303 2.964 3.109 + 3PHE HB2 47 4.404 2.860 3.183 + 3PHE CG 48 4.492 3.036 3.129 + 3PHE CD1 49 4.465 3.167 3.087 + 3PHE HD1 50 4.379 3.187 3.040 + 3PHE CD2 51 4.598 3.018 3.220 + 3PHE HD2 52 4.611 2.928 3.262 + 3PHE CE1 53 4.556 3.270 3.110 + 3PHE HE1 54 4.546 3.357 3.063 + 3PHE CE2 55 4.685 3.121 3.251 + 3PHE HE2 56 4.764 3.104 3.310 + 3PHE CZ 57 4.662 3.249 3.200 + 3PHE HZ 58 4.720 3.326 3.228 + 3PHE C 59 4.372 2.706 2.990 + 3PHE O 60 4.250 2.678 2.981 + 4GLY N 61 4.470 2.626 3.034 + 4GLY H 62 4.565 2.657 3.035 + 4GLY CA 63 4.435 2.490 3.080 + 4GLY HA1 64 4.360 2.454 3.024 + 4GLY HA2 65 4.514 2.430 3.073 + 4GLY C 66 4.390 2.504 3.225 + 4GLY O 67 4.428 2.602 3.289 + 5ARG N 68 4.303 2.416 3.270 + 5ARG H 69 4.269 2.346 3.207 + 5ARG CA 70 4.254 2.416 3.408 + 5ARG HA 71 4.196 2.496 3.415 + 5ARG CB 72 4.174 2.288 3.434 + 5ARG HB1 73 4.098 2.284 3.370 + 5ARG HB2 74 4.234 2.209 3.420 + 5ARG CG 75 4.119 2.282 3.575 + 5ARG HG1 76 4.195 2.279 3.640 + 5ARG HG2 77 4.063 2.363 3.592 + 5ARG CD 78 4.036 2.162 3.595 + 5ARG HD1 79 4.002 2.161 3.689 + 5ARG HD2 80 3.958 2.167 3.532 + 5ARG NE 81 4.104 2.037 3.571 + 5ARG HE 82 4.100 2.002 3.478 + 5ARG CZ 83 4.171 1.963 3.657 + 5ARG NH1 84 4.182 1.995 3.786 + 5ARG HH11 85 4.137 2.078 3.820 + 5ARG HH12 86 4.234 1.937 3.848 + 5ARG NH2 87 4.223 1.846 3.614 + 5ARG HH21 88 4.209 1.817 3.520 + 5ARG HH22 89 4.274 1.788 3.677 + 5ARG C 90 4.365 2.435 3.511 + 5ARG O 91 4.365 2.527 3.597 + 6CYS N 92 4.465 2.347 3.506 + 6CYS H 93 4.465 2.278 3.434 + 6CYS CA 94 4.576 2.349 3.602 + 6CYS HA 95 4.529 2.364 3.689 + 6CYS CB 96 4.647 2.215 3.605 + 6CYS HB1 97 4.668 2.196 3.509 + 6CYS HB2 98 4.732 2.234 3.654 + 6CYS SG 99 4.552 2.082 3.681 + 6CYS C 100 4.673 2.467 3.589 + 6CYS O 101 4.713 2.523 3.693 + 7GLU N 102 4.684 2.510 3.465 + 7GLU H 103 4.638 2.462 3.391 + 7GLU CA 104 4.766 2.631 3.436 + 7GLU HA 105 4.858 2.617 3.474 + 7GLU CB 106 4.776 2.647 3.285 + 7GLU HB1 107 4.821 2.564 3.250 + 7GLU HB2 108 4.683 2.651 3.250 + 7GLU CG 109 4.852 2.767 3.229 + 7GLU HG1 110 4.811 2.849 3.268 + 7GLU HG2 111 4.947 2.760 3.260 + 7GLU CD 112 4.856 2.786 3.080 + 7GLU OE1 113 4.765 2.726 3.018 + 7GLU OE2 114 4.940 2.857 3.029 + 7GLU C 115 4.703 2.755 3.501 + 7GLU O 116 4.772 2.835 3.566 + 8LEU N 117 4.572 2.767 3.485 + 8LEU H 118 4.524 2.697 3.432 + 8LEU CA 119 4.494 2.878 3.542 + 8LEU HA 120 4.538 2.963 3.511 + 8LEU CB 121 4.351 2.879 3.486 + 8LEU HB1 122 4.355 2.884 3.386 + 8LEU HB2 123 4.304 2.795 3.514 + 8LEU CG 124 4.270 2.997 3.536 + 8LEU HG 125 4.276 3.004 3.636 + 8LEU CD1 126 4.328 3.128 3.483 + 8LEU HD11 127 4.274 3.205 3.517 + 8LEU HD12 128 4.422 3.137 3.514 + 8LEU HD13 129 4.325 3.127 3.383 + 8LEU CD2 130 4.123 2.976 3.507 + 8LEU HD21 131 4.070 3.055 3.541 + 8LEU HD22 132 4.109 2.967 3.409 + 8LEU HD23 133 4.091 2.893 3.553 + 8LEU C 134 4.503 2.875 3.694 + 8LEU O 135 4.514 2.979 3.759 + 9ALA N 136 4.473 2.760 3.750 + 9ALA H 137 4.444 2.684 3.691 + 9ALA CA 138 4.482 2.738 3.895 + 9ALA HA 139 4.406 2.788 3.936 + 9ALA CB 140 4.464 2.591 3.929 + 9ALA HB1 141 4.470 2.578 4.028 + 9ALA HB2 142 4.374 2.560 3.897 + 9ALA HB3 143 4.535 2.537 3.885 + 9ALA C 144 4.612 2.793 3.951 + 9ALA O 145 4.613 2.860 4.057 + 10ALA N 146 4.725 2.760 3.887 + 10ALA H 147 4.718 2.701 3.807 + 10ALA CA 148 4.859 2.805 3.929 + 10ALA HA 149 4.867 2.781 4.025 + 10ALA CB 150 4.969 2.733 3.851 + 10ALA HB1 151 5.058 2.765 3.882 + 10ALA HB2 152 4.962 2.634 3.868 + 10ALA HB3 153 4.958 2.751 3.753 + 10ALA C 154 4.872 2.956 3.913 + 10ALA O 155 4.917 3.012 4.014 + 11ALA N 156 4.821 3.014 3.806 + 11ALA H 157 4.779 2.957 3.734 + 11ALA CA 158 4.824 3.160 3.789 + 11ALA HA 159 4.921 3.185 3.800 + 11ALA CB 160 4.785 3.204 3.649 + 11ALA HB1 161 4.789 3.304 3.643 + 11ALA HB2 162 4.848 3.164 3.583 + 11ALA HB3 163 4.692 3.173 3.630 + 11ALA C 164 4.747 3.232 3.899 + 11ALA O 165 4.793 3.328 3.962 + 12MET N 166 4.627 3.183 3.926 + 12MET H 167 4.595 3.104 3.874 + 12MET CA 168 4.538 3.240 4.028 + 12MET HA 169 4.532 3.337 4.006 + 12MET CB 170 4.397 3.183 4.019 + 12MET HB1 171 4.402 3.083 4.015 + 12MET HB2 172 4.344 3.212 4.098 + 12MET CG 173 4.330 3.234 3.894 + 12MET HG1 174 4.330 3.334 3.900 + 12MET HG2 175 4.388 3.206 3.817 + 12MET SD 176 4.161 3.161 3.890 + 12MET CE 177 4.077 3.276 3.781 + 12MET HE1 178 3.982 3.247 3.770 + 12MET HE2 179 4.080 3.367 3.820 + 12MET HE3 180 4.122 3.276 3.692 + 12MET C 181 4.597 3.234 4.168 + 12MET O 182 4.589 3.326 4.251 + 13LYS N 183 4.667 3.125 4.198 + 13LYS H 184 4.672 3.053 4.129 + 13LYS CA 185 4.737 3.101 4.325 + 13LYS HA 186 4.673 3.108 4.402 + 13LYS CB 187 4.791 2.957 4.324 + 13LYS HB1 188 4.714 2.894 4.317 + 13LYS HB2 189 4.850 2.947 4.244 + 13LYS CG 190 4.872 2.917 4.447 + 13LYS HG1 191 4.949 2.861 4.417 + 13LYS HG2 192 4.907 3.001 4.490 + 13LYS CD 193 4.795 2.840 4.550 + 13LYS HD1 194 4.820 2.873 4.641 + 13LYS HD2 195 4.697 2.853 4.535 + 13LYS CE 196 4.827 2.693 4.542 + 13LYS HE1 197 4.866 2.672 4.452 + 13LYS HE2 198 4.894 2.669 4.613 + 13LYS NZ 199 4.706 2.608 4.562 + 13LYS HZ1 200 4.731 2.512 4.555 + 13LYS HZ2 201 4.666 2.627 4.652 + 13LYS HZ3 202 4.638 2.630 4.491 + 13LYS C 203 4.844 3.209 4.340 + 13LYS O 204 4.849 3.276 4.445 + 14ARG N 205 4.925 3.225 4.236 + 14ARG H 206 4.909 3.171 4.153 + 14ARG CA 207 5.037 3.320 4.238 + 14ARG HA 208 5.087 3.297 4.322 + 14ARG CB 209 5.137 3.297 4.127 + 14ARG HB1 210 5.226 3.324 4.162 + 14ARG HB2 211 5.137 3.199 4.107 + 14ARG CG 212 5.115 3.370 3.996 + 14ARG HG1 213 5.043 3.324 3.944 + 14ARG HG2 214 5.088 3.464 4.014 + 14ARG CD 215 5.242 3.369 3.916 + 14ARG HD1 216 5.234 3.431 3.838 + 14ARG HD2 217 5.319 3.399 3.973 + 14ARG NE 218 5.267 3.233 3.868 + 14ARG HE 219 5.328 3.173 3.920 + 14ARG CZ 220 5.208 3.188 3.756 + 14ARG NH1 221 5.167 3.281 3.669 + 14ARG HH11 222 5.182 3.378 3.689 + 14ARG HH12 223 5.123 3.253 3.584 + 14ARG NH2 224 5.193 3.058 3.736 + 14ARG HH21 225 5.226 2.992 3.804 + 14ARG HH22 226 5.149 3.025 3.652 + 14ARG C 227 4.991 3.464 4.255 + 14ARG O 228 5.054 3.545 4.325 + 15HIS N 229 4.866 3.487 4.213 + 15HIS H 230 4.812 3.411 4.177 + 15HIS CA 231 4.806 3.621 4.220 + 15HIS HA 232 4.886 3.681 4.221 + 15HIS CB 233 4.720 3.654 4.095 + 15HIS HB1 234 4.671 3.572 4.065 + 15HIS HB2 235 4.655 3.726 4.117 + 15HIS CG 236 4.806 3.701 3.984 + 15HIS ND1 237 4.844 3.626 3.876 + 15HIS CD2 238 4.872 3.819 3.966 + 15HIS HD2 239 4.864 3.901 4.023 + 15HIS CE1 240 4.919 3.693 3.793 + 15HIS HE1 241 4.947 3.666 3.701 + 15HIS NE2 242 4.950 3.804 3.856 + 15HIS HE2 243 5.022 3.868 3.827 + 15HIS C 244 4.729 3.648 4.348 + 15HIS O 245 4.659 3.750 4.362 + 16GLY N 246 4.728 3.555 4.439 + 16GLY H 247 4.767 3.467 4.413 + 16GLY CA 248 4.674 3.564 4.574 + 16GLY HA1 249 4.723 3.496 4.629 + 16GLY HA2 250 4.697 3.656 4.607 + 16GLY C 251 4.524 3.542 4.588 + 16GLY O 252 4.463 3.602 4.680 + 17LEU N 253 4.464 3.469 4.494 + 17LEU H 254 4.520 3.432 4.420 + 17LEU CA 255 4.322 3.442 4.497 + 17LEU HA 256 4.284 3.526 4.536 + 17LEU CB 257 4.263 3.427 4.357 + 17LEU HB1 258 4.323 3.366 4.306 + 17LEU HB2 259 4.173 3.384 4.367 + 17LEU CG 260 4.243 3.551 4.273 + 17LEU HG 261 4.331 3.598 4.265 + 17LEU CD1 262 4.191 3.504 4.137 + 17LEU HD11 263 4.177 3.583 4.078 + 17LEU HD12 264 4.258 3.443 4.096 + 17LEU HD13 265 4.105 3.455 4.150 + 17LEU CD2 266 4.154 3.657 4.335 + 17LEU HD21 267 4.146 3.735 4.273 + 17LEU HD22 268 4.063 3.618 4.351 + 17LEU HD23 269 4.193 3.687 4.422 + 17LEU C 270 4.283 3.330 4.594 + 17LEU O 271 4.162 3.321 4.622 + 18ASP N 272 4.376 3.243 4.628 + 18ASP H 273 4.469 3.253 4.590 + 18ASP CA 274 4.347 3.134 4.720 + 18ASP HA 275 4.270 3.090 4.674 + 18ASP CB 276 4.454 3.025 4.727 + 18ASP HB1 277 4.481 3.000 4.634 + 18ASP HB2 278 4.533 3.060 4.777 + 18ASP CG 279 4.400 2.903 4.798 + 18ASP OD1 280 4.279 2.877 4.812 + 18ASP OD2 281 4.490 2.822 4.833 + 18ASP C 282 4.299 3.184 4.857 + 18ASP O 283 4.381 3.240 4.933 + 19ASN N 284 4.173 3.161 4.887 + 19ASN H 285 4.117 3.111 4.822 + 19ASN CA 286 4.110 3.205 5.012 + 19ASN HA 287 4.027 3.151 5.001 + 19ASN CB 288 4.175 3.162 5.144 + 19ASN HB1 289 4.172 3.063 5.148 + 19ASN HB2 290 4.270 3.193 5.142 + 19ASN CG 291 4.114 3.213 5.273 + 19ASN OD1 292 3.995 3.189 5.302 + 19ASN ND2 293 4.183 3.298 5.352 + 19ASN HD21 294 4.274 3.328 5.326 + 19ASN HD22 295 4.142 3.331 5.437 + 19ASN C 296 4.083 3.356 5.017 + 19ASN O 297 4.041 3.402 5.124 + 20TYR N 298 4.095 3.427 4.908 + 20TYR H 299 4.122 3.382 4.822 + 20TYR CA 300 4.069 3.572 4.908 + 20TYR HA 301 4.128 3.612 4.978 + 20TYR CB 302 4.105 3.636 4.774 + 20TYR HB1 303 4.196 3.605 4.747 + 20TYR HB2 304 4.039 3.607 4.705 + 20TYR CG 305 4.104 3.787 4.781 + 20TYR CD1 306 4.212 3.851 4.843 + 20TYR HD1 307 4.285 3.796 4.885 + 20TYR CD2 308 3.996 3.862 4.736 + 20TYR HD2 309 3.916 3.817 4.697 + 20TYR CE1 310 4.219 3.990 4.846 + 20TYR HE1 311 4.302 4.036 4.878 + 20TYR CE2 312 4.000 4.002 4.745 + 20TYR HE2 313 3.925 4.057 4.708 + 20TYR CZ 314 4.108 4.064 4.805 + 20TYR OH 315 4.112 4.199 4.820 + 20TYR HH 316 4.026 4.238 4.786 + 20TYR C 317 3.921 3.596 4.943 + 20TYR O 318 3.827 3.549 4.879 + 21ARG N 319 3.907 3.676 5.047 + 21ARG H 320 3.989 3.710 5.093 + 21ARG CA 321 3.775 3.717 5.099 + 21ARG HA 322 3.795 3.767 5.183 + 21ARG CB 323 3.699 3.819 5.012 + 21ARG HB1 324 3.706 3.789 4.917 + 21ARG HB2 325 3.603 3.818 5.040 + 21ARG CG 326 3.749 3.961 5.021 + 21ARG HG1 327 3.849 3.960 5.017 + 21ARG HG2 328 3.713 4.011 4.941 + 21ARG CD 329 3.709 4.037 5.144 + 21ARG HD1 330 3.645 4.111 5.121 + 21ARG HD2 331 3.667 3.977 5.211 + 21ARG NE 332 3.830 4.094 5.199 + 21ARG HE 333 3.852 4.053 5.288 + 21ARG CZ 334 3.920 4.185 5.165 + 21ARG NH1 335 4.048 4.148 5.152 + 21ARG HH11 336 4.074 4.052 5.168 + 21ARG HH12 337 4.118 4.215 5.126 + 21ARG NH2 338 3.892 4.306 5.116 + 21ARG HH21 339 3.797 4.334 5.104 + 21ARG HH22 340 3.966 4.368 5.093 + 21ARG C 341 3.694 3.593 5.129 + 21ARG O 342 3.571 3.595 5.128 + 22GLY N 343 3.767 3.487 5.167 + 22GLY H 344 3.866 3.492 5.159 + 22GLY CA 345 3.708 3.364 5.219 + 22GLY HA1 346 3.775 3.323 5.282 + 22GLY HA2 347 3.626 3.389 5.269 + 22GLY C 348 3.673 3.264 5.111 + 22GLY O 349 3.606 3.164 5.145 + 23TYR N 350 3.719 3.285 4.989 + 23TYR H 351 3.777 3.365 4.971 + 23TYR CA 352 3.687 3.194 4.878 + 23TYR HA 353 3.618 3.132 4.917 + 23TYR CB 354 3.633 3.273 4.758 + 23TYR HB1 355 3.698 3.345 4.737 + 23TYR HB2 356 3.625 3.211 4.680 + 23TYR CG 357 3.498 3.336 4.780 + 23TYR CD1 358 3.383 3.258 4.781 + 23TYR HD1 359 3.389 3.160 4.761 + 23TYR CD2 360 3.488 3.472 4.813 + 23TYR HD2 361 3.570 3.528 4.817 + 23TYR CE1 362 3.258 3.314 4.809 + 23TYR HE1 363 3.176 3.257 4.809 + 23TYR CE2 364 3.363 3.529 4.840 + 23TYR HE2 365 3.356 3.627 4.860 + 23TYR CZ 366 3.250 3.450 4.837 + 23TYR OH 367 3.127 3.506 4.858 + 23TYR HH 368 3.137 3.603 4.877 + 23TYR C 369 3.810 3.115 4.830 + 23TYR O 370 3.902 3.181 4.781 + 24SER N 371 3.801 2.984 4.848 + 24SER H 372 3.718 2.945 4.889 + 24SER CA 373 3.912 2.897 4.808 + 24SER HA 374 3.993 2.933 4.854 + 24SER CB 375 3.890 2.755 4.858 + 24SER HB1 376 3.969 2.698 4.836 + 24SER HB2 377 3.875 2.755 4.957 + 24SER OG 378 3.778 2.696 4.798 + 24SER HG 379 3.767 2.603 4.833 + 24SER C 380 3.934 2.900 4.656 + 24SER O 381 3.842 2.931 4.581 + 25LEU N 382 4.057 2.865 4.621 + 25LEU H 383 4.121 2.833 4.691 + 25LEU CA 384 4.102 2.871 4.481 + 25LEU HA 385 4.106 2.967 4.454 + 25LEU CB 386 4.239 2.803 4.475 + 25LEU HB1 387 4.301 2.848 4.539 + 25LEU HB2 388 4.229 2.707 4.501 + 25LEU CG 389 4.299 2.810 4.336 + 25LEU HG 390 4.240 2.764 4.269 + 25LEU CD1 391 4.315 2.955 4.296 + 25LEU HD11 392 4.355 2.960 4.204 + 25LEU HD12 393 4.226 2.999 4.296 + 25LEU HD13 394 4.376 3.001 4.361 + 25LEU CD2 395 4.438 2.743 4.342 + 25LEU HD21 396 4.480 2.746 4.252 + 25LEU HD22 397 4.495 2.792 4.408 + 25LEU HD23 398 4.428 2.648 4.371 + 25LEU C 399 4.001 2.806 4.385 + 25LEU O 400 3.985 2.854 4.273 + 26GLY N 401 3.948 2.690 4.425 + 26GLY H 402 3.975 2.652 4.513 + 26GLY CA 403 3.852 2.618 4.343 + 26GLY HA1 404 3.902 2.584 4.263 + 26GLY HA2 405 3.819 2.541 4.397 + 26GLY C 406 3.732 2.700 4.295 + 26GLY O 407 3.687 2.687 4.179 + 27ASN N 408 3.688 2.790 4.383 + 27ASN H 409 3.731 2.793 4.473 + 27ASN CA 410 3.581 2.885 4.353 + 27ASN HA 411 3.500 2.829 4.335 + 27ASN CB 412 3.546 2.975 4.472 + 27ASN HB1 413 3.630 3.008 4.516 + 27ASN HB2 414 3.492 3.053 4.442 + 27ASN CG 415 3.466 2.889 4.572 + 27ASN OD1 416 3.349 2.855 4.549 + 27ASN ND2 417 3.533 2.867 4.684 + 27ASN HD21 418 3.624 2.905 4.696 + 27ASN HD22 419 3.492 2.813 4.757 + 27ASN C 420 3.614 2.963 4.227 + 27ASN O 421 3.530 2.983 4.139 + 28TRP N 422 3.732 3.021 4.225 + 28TRP H 423 3.794 3.004 4.302 + 28TRP CA 424 3.781 3.109 4.118 + 28TRP HA 425 3.714 3.181 4.099 + 28TRP CB 426 3.908 3.176 4.169 + 28TRP HB1 427 3.976 3.105 4.190 + 28TRP HB2 428 3.944 3.236 4.097 + 28TRP CG 429 3.892 3.260 4.292 + 28TRP CD1 430 3.916 3.224 4.422 + 28TRP HD1 431 3.947 3.134 4.452 + 28TRP CD2 432 3.830 3.390 4.296 + 28TRP NE1 433 3.890 3.331 4.503 + 28TRP HE1 434 3.912 3.335 4.601 + 28TRP CE2 435 3.832 3.430 4.431 + 28TRP CE3 436 3.787 3.479 4.197 + 28TRP HE3 437 3.793 3.454 4.100 + 28TRP CZ2 438 3.789 3.556 4.471 + 28TRP HZ2 439 3.793 3.586 4.566 + 28TRP CZ3 440 3.738 3.602 4.235 + 28TRP HZ3 441 3.700 3.665 4.167 + 28TRP CH2 442 3.741 3.639 4.369 + 28TRP HH2 443 3.707 3.729 4.395 + 28TRP C 444 3.792 3.036 3.985 + 28TRP O 445 3.772 3.094 3.876 + 29VAL N 446 3.855 2.916 3.993 + 29VAL H 447 3.891 2.884 4.081 + 29VAL CA 448 3.871 2.833 3.872 + 29VAL HA 449 3.915 2.891 3.803 + 29VAL CB 450 3.963 2.711 3.903 + 29VAL HB 451 3.926 2.654 3.976 + 29VAL CG1 452 3.976 2.622 3.781 + 29VAL HG11 453 4.035 2.544 3.802 + 29VAL HG12 454 3.886 2.588 3.754 + 29VAL HG13 455 4.016 2.674 3.705 + 29VAL CG2 456 4.099 2.767 3.944 + 29VAL HG21 457 4.161 2.691 3.965 + 29VAL HG22 458 4.137 2.821 3.869 + 29VAL HG23 459 4.088 2.825 4.025 + 29VAL C 460 3.736 2.796 3.810 + 29VAL O 461 3.715 2.812 3.690 + 30CYS N 462 3.648 2.753 3.897 + 30CYS H 463 3.678 2.742 3.992 + 30CYS CA 464 3.510 2.719 3.866 + 30CYS HA 465 3.518 2.642 3.803 + 30CYS CB 466 3.432 2.667 3.984 + 30CYS HB1 467 3.492 2.598 4.025 + 30CYS HB2 468 3.425 2.745 4.046 + 30CYS SG 469 3.270 2.600 3.936 + 30CYS C 470 3.437 2.834 3.797 + 30CYS O 471 3.387 2.814 3.684 + 31ALA N 472 3.451 2.953 3.854 + 31ALA H 473 3.504 2.960 3.939 + 31ALA CA 474 3.393 3.075 3.798 + 31ALA HA 475 3.294 3.059 3.795 + 31ALA CB 476 3.415 3.195 3.887 + 31ALA HB1 477 3.373 3.276 3.845 + 31ALA HB2 478 3.372 3.179 3.976 + 31ALA HB3 479 3.513 3.211 3.899 + 31ALA C 480 3.447 3.097 3.655 + 31ALA O 481 3.365 3.131 3.567 + 32ALA N 482 3.579 3.097 3.638 + 32ALA H 483 3.637 3.084 3.719 + 32ALA CA 484 3.644 3.116 3.509 + 32ALA HA 485 3.618 3.207 3.477 + 32ALA CB 486 3.796 3.110 3.527 + 32ALA HB1 487 3.841 3.122 3.439 + 32ALA HB2 488 3.825 3.182 3.590 + 32ALA HB3 489 3.822 3.021 3.565 + 32ALA C 490 3.592 3.016 3.405 + 32ALA O 491 3.575 3.048 3.288 + 33LYS N 492 3.571 2.892 3.448 + 33LYS H 493 3.589 2.872 3.544 + 33LYS CA 494 3.524 2.784 3.363 + 33LYS HA 495 3.595 2.778 3.293 + 33LYS CB 496 3.520 2.648 3.432 + 33LYS HB1 497 3.613 2.626 3.460 + 33LYS HB2 498 3.462 2.657 3.513 + 33LYS CG 499 3.468 2.532 3.348 + 33LYS HG1 500 3.468 2.450 3.406 + 33LYS HG2 501 3.374 2.553 3.321 + 33LYS CD 502 3.548 2.502 3.222 + 33LYS HD1 503 3.566 2.587 3.173 + 33LYS HD2 504 3.634 2.458 3.247 + 33LYS CE 505 3.467 2.408 3.134 + 33LYS HE1 506 3.439 2.329 3.188 + 33LYS HE2 507 3.385 2.457 3.102 + 33LYS NZ 508 3.540 2.360 3.015 + 33LYS HZ1 509 3.481 2.299 2.961 + 33LYS HZ2 510 3.567 2.438 2.958 + 33LYS HZ3 511 3.622 2.310 3.044 + 33LYS C 512 3.388 2.818 3.301 + 33LYS O 513 3.379 2.813 3.178 + 34PHE N 514 3.295 2.857 3.385 + 34PHE H 515 3.320 2.875 3.481 + 34PHE CA 516 3.155 2.874 3.342 + 34PHE HA 517 3.136 2.814 3.265 + 34PHE CB 518 3.061 2.829 3.454 + 34PHE HB1 519 3.089 2.871 3.540 + 34PHE HB2 520 2.967 2.858 3.432 + 34PHE CG 521 3.062 2.679 3.470 + 34PHE CD1 522 3.019 2.597 3.366 + 34PHE HD1 523 2.976 2.637 3.285 + 34PHE CD2 524 3.125 2.625 3.582 + 34PHE HD2 525 3.158 2.685 3.655 + 34PHE CE1 526 3.035 2.458 3.376 + 34PHE HE1 527 3.008 2.399 3.300 + 34PHE CE2 528 3.142 2.486 3.593 + 34PHE HE2 529 3.191 2.448 3.671 + 34PHE CZ 530 3.090 2.403 3.493 + 34PHE HZ 531 3.092 2.303 3.506 + 34PHE C 532 3.133 3.013 3.283 + 34PHE O 533 3.048 3.031 3.191 + 35GLU N 534 3.223 3.103 3.322 + 35GLU H 535 3.295 3.079 3.387 + 35GLU CA 536 3.216 3.241 3.267 + 35GLU HA 537 3.116 3.252 3.267 + 35GLU CB 538 3.268 3.351 3.356 + 35GLU HB1 539 3.362 3.327 3.380 + 35GLU HB2 540 3.267 3.435 3.302 + 35GLU CG 541 3.197 3.383 3.486 + 35GLU HG1 542 3.188 3.297 3.536 + 35GLU HG2 543 3.257 3.445 3.537 + 35GLU CD 544 3.061 3.447 3.481 + 35GLU OE1 545 3.039 3.498 3.369 + 35GLU OE2 546 2.993 3.465 3.580 + 35GLU C 547 3.264 3.256 3.125 + 35GLU O 548 3.199 3.313 3.036 + 36SER N 549 3.385 3.210 3.100 + 36SER H 550 3.429 3.160 3.174 + 36SER CA 551 3.461 3.224 2.977 + 36SER HA 552 3.390 3.260 2.917 + 36SER CB 553 3.581 3.315 3.002 + 36SER HB1 554 3.630 3.332 2.916 + 36SER HB2 555 3.552 3.402 3.041 + 36SER OG 556 3.673 3.257 3.092 + 36SER HG 557 3.750 3.319 3.106 + 36SER C 558 3.512 3.096 2.910 + 36SER O 559 3.573 3.108 2.803 + 37ASN N 560 3.494 2.984 2.974 + 37ASN H 561 3.431 2.984 3.052 + 37ASN CA 562 3.561 2.859 2.937 + 37ASN HA 563 3.542 2.791 3.009 + 37ASN CB 564 3.501 2.811 2.805 + 37ASN HB1 565 3.404 2.836 2.803 + 37ASN HB2 566 3.549 2.856 2.730 + 37ASN CG 567 3.514 2.660 2.789 + 37ASN OD1 568 3.562 2.589 2.878 + 37ASN ND2 569 3.485 2.613 2.668 + 37ASN HD21 570 3.457 2.675 2.595 + 37ASN HD22 571 3.491 2.514 2.650 + 37ASN C 572 3.713 2.871 2.937 + 37ASN O 573 3.779 2.825 2.842 + 38PHE N 574 3.767 2.950 3.029 + 38PHE H 575 3.707 2.996 3.094 + 38PHE CA 576 3.911 2.973 3.039 + 38PHE HA 577 3.916 3.031 3.121 + 38PHE CB 578 3.989 2.844 3.062 + 38PHE HB1 579 3.980 2.787 2.981 + 38PHE HB2 580 4.086 2.868 3.075 + 38PHE CG 581 3.947 2.763 3.181 + 38PHE CD1 582 3.908 2.819 3.301 + 38PHE HD1 583 3.904 2.919 3.309 + 38PHE CD2 584 3.949 2.622 3.168 + 38PHE HD2 585 3.976 2.580 3.082 + 38PHE CE1 586 3.875 2.743 3.411 + 38PHE HE1 587 3.846 2.787 3.496 + 38PHE CE2 588 3.912 2.543 3.278 + 38PHE HE2 589 3.906 2.444 3.268 + 38PHE CZ 590 3.882 2.603 3.402 + 38PHE HZ 591 3.865 2.546 3.483 + 38PHE C 592 3.970 3.052 2.922 + 38PHE O 593 4.090 3.041 2.897 + 39ASN N 594 3.892 3.141 2.864 + 39ASN H 595 3.800 3.156 2.901 + 39ASN CA 596 3.932 3.219 2.747 + 39ASN HA 597 4.022 3.187 2.717 + 39ASN CB 598 3.839 3.192 2.630 + 39ASN HB1 599 3.824 3.093 2.625 + 39ASN HB2 600 3.751 3.237 2.649 + 39ASN CG 601 3.886 3.239 2.495 + 39ASN OD1 602 3.956 3.337 2.471 + 39ASN ND2 603 3.856 3.148 2.402 + 39ASN HD21 604 3.809 3.064 2.427 + 39ASN HD22 605 3.881 3.165 2.306 + 39ASN C 606 3.952 3.365 2.785 + 39ASN O 607 3.852 3.427 2.825 + 40THR N 608 4.075 3.411 2.774 + 40THR H 609 4.146 3.348 2.746 + 40THR CA 610 4.112 3.549 2.801 + 40THR HA 611 4.064 3.560 2.888 + 40THR CB 612 4.266 3.572 2.825 + 40THR HB 613 4.283 3.658 2.873 + 40THR OG1 614 4.325 3.578 2.689 + 40THR HG1 615 4.424 3.592 2.696 + 40THR CG2 616 4.339 3.474 2.918 + 40THR HG21 617 4.436 3.499 2.924 + 40THR HG22 618 4.298 3.477 3.009 + 40THR HG23 619 4.332 3.381 2.881 + 40THR C 620 4.048 3.651 2.708 + 40THR O 621 4.030 3.767 2.746 + 41GLN N 622 3.998 3.605 2.596 + 41GLN H 623 3.991 3.506 2.585 + 41GLN CA 624 3.950 3.691 2.486 + 41GLN HA 625 3.989 3.781 2.508 + 41GLN CB 626 4.003 3.644 2.350 + 41GLN HB1 627 3.981 3.547 2.339 + 41GLN HB2 628 3.958 3.696 2.278 + 41GLN CG 629 4.153 3.662 2.339 + 41GLN HG1 630 4.193 3.676 2.430 + 41GLN HG2 631 4.195 3.583 2.295 + 41GLN CD 632 4.174 3.786 2.254 + 41GLN OE1 633 4.134 3.793 2.138 + 41GLN NE2 634 4.226 3.885 2.325 + 41GLN HE21 635 4.245 3.872 2.422 + 41GLN HE22 636 4.245 3.973 2.281 + 41GLN C 637 3.797 3.700 2.480 + 41GLN O 638 3.748 3.764 2.383 + 42ALA N 639 3.731 3.626 2.566 + 42ALA H 640 3.781 3.574 2.635 + 42ALA CA 641 3.584 3.620 2.561 + 42ALA HA 642 3.559 3.588 2.469 + 42ALA CB 643 3.533 3.522 2.667 + 42ALA HB1 644 3.434 3.518 2.664 + 42ALA HB2 645 3.571 3.431 2.650 + 42ALA HB3 646 3.563 3.554 2.758 + 42ALA C 647 3.524 3.759 2.586 + 42ALA O 648 3.562 3.831 2.679 + 43THR N 649 3.426 3.791 2.503 + 43THR H 650 3.408 3.731 2.425 + 43THR CA 651 3.342 3.911 2.519 + 43THR HA 652 3.361 3.936 2.615 + 43THR CB 653 3.379 4.035 2.430 + 43THR HB 654 3.324 4.115 2.450 + 43THR OG1 655 3.353 3.994 2.291 + 43THR HG1 656 3.376 4.070 2.230 + 43THR CG2 657 3.523 4.083 2.449 + 43THR HG21 658 3.540 4.162 2.389 + 43THR HG22 659 3.536 4.110 2.544 + 43THR HG23 660 3.586 4.010 2.426 + 43THR C 661 3.196 3.873 2.496 + 43THR O 662 3.170 3.789 2.408 + 44ASN N 663 3.107 3.936 2.570 + 44ASN H 664 3.139 4.003 2.638 + 44ASN CA 665 2.962 3.912 2.556 + 44ASN HA 666 2.946 3.872 2.466 + 44ASN CB 667 2.914 3.810 2.659 + 44ASN HB1 668 2.956 3.722 2.640 + 44ASN HB2 669 2.940 3.841 2.750 + 44ASN CG 670 2.763 3.794 2.655 + 44ASN OD1 671 2.711 3.734 2.559 + 44ASN ND2 672 2.689 3.855 2.748 + 44ASN HD21 673 2.733 3.910 2.819 + 44ASN HD22 674 2.589 3.845 2.747 + 44ASN C 675 2.888 4.046 2.571 + 44ASN O 676 2.915 4.122 2.664 + 45ARG N 677 2.804 4.074 2.475 + 45ARG H 678 2.790 4.005 2.403 + 45ARG CA 679 2.728 4.198 2.465 + 45ARG HA 680 2.782 4.268 2.513 + 45ARG CB 681 2.712 4.246 2.321 + 45ARG HB1 682 2.798 4.288 2.290 + 45ARG HB2 683 2.691 4.167 2.262 + 45ARG CG 684 2.599 4.348 2.311 + 45ARG HG1 685 2.575 4.364 2.216 + 45ARG HG2 686 2.519 4.315 2.360 + 45ARG CD 687 2.648 4.475 2.374 + 45ARG HD1 688 2.572 4.535 2.399 + 45ARG HD2 689 2.704 4.457 2.455 + 45ARG NE 690 2.729 4.538 2.269 + 45ARG HE 691 2.829 4.542 2.274 + 45ARG CZ 692 2.660 4.589 2.165 + 45ARG NH1 693 2.527 4.595 2.157 + 45ARG HH11 694 2.471 4.560 2.232 + 45ARG HH12 695 2.483 4.635 2.076 + 45ARG NH2 696 2.735 4.632 2.064 + 45ARG HH21 697 2.835 4.624 2.069 + 45ARG HH22 698 2.692 4.671 1.983 + 45ARG C 699 2.594 4.178 2.534 + 45ARG O 700 2.538 4.068 2.524 + 46ASN N 701 2.553 4.279 2.612 + 46ASN H 702 2.608 4.362 2.617 + 46ASN CA 703 2.428 4.269 2.689 + 46ASN HA 704 2.393 4.177 2.675 + 46ASN CB 705 2.456 4.285 2.837 + 46ASN HB1 706 2.493 4.377 2.852 + 46ASN HB2 707 2.368 4.276 2.886 + 46ASN CG 708 2.552 4.186 2.899 + 46ASN OD1 709 2.664 4.228 2.932 + 46ASN ND2 710 2.510 4.060 2.907 + 46ASN HD21 711 2.420 4.035 2.873 + 46ASN HD22 712 2.570 3.990 2.947 + 46ASN C 713 2.324 4.368 2.636 + 46ASN O 714 2.360 4.472 2.579 + 47THR N 715 2.201 4.345 2.678 + 47THR H 716 2.186 4.267 2.739 + 47THR CA 717 2.085 4.427 2.642 + 47THR HA 718 2.092 4.428 2.543 + 47THR CB 719 1.948 4.364 2.688 + 47THR HB 720 1.867 4.407 2.649 + 47THR OG1 721 1.949 4.382 2.833 + 47THR HG1 722 1.865 4.344 2.871 + 47THR CG2 723 1.931 4.217 2.648 + 47THR HG21 724 1.842 4.184 2.680 + 47THR HG22 725 1.936 4.209 2.549 + 47THR HG23 726 2.004 4.163 2.690 + 47THR C 727 2.098 4.573 2.686 + 47THR O 728 2.058 4.659 2.606 + 48ASP N 729 2.161 4.600 2.799 + 48ASP H 730 2.193 4.522 2.853 + 48ASP CA 731 2.186 4.734 2.850 + 48ASP HA 732 2.102 4.778 2.820 + 48ASP CB 733 2.200 4.735 3.003 + 48ASP HB1 734 2.192 4.830 3.035 + 48ASP HB2 735 2.127 4.680 3.043 + 48ASP CG 736 2.335 4.679 3.050 + 48ASP OD1 737 2.408 4.622 2.968 + 48ASP OD2 738 2.373 4.706 3.166 + 48ASP C 739 2.299 4.813 2.785 + 48ASP O 740 2.323 4.924 2.836 + 49GLY N 741 2.363 4.764 2.681 + 49GLY H 742 2.335 4.674 2.646 + 49GLY CA 743 2.472 4.832 2.612 + 49GLY HA1 744 2.463 4.812 2.515 + 49GLY HA2 745 2.459 4.930 2.628 + 49GLY C 746 2.613 4.794 2.657 + 49GLY O 747 2.715 4.831 2.598 + 50SER N 748 2.615 4.728 2.774 + 50SER H 749 2.529 4.708 2.819 + 50SER CA 750 2.742 4.685 2.839 + 50SER HA 751 2.808 4.757 2.825 + 50SER CB 752 2.725 4.671 2.989 + 50SER HB1 753 2.814 4.663 3.033 + 50SER HB2 754 2.676 4.750 3.026 + 50SER OG 755 2.651 4.555 3.021 + 50SER HG 756 2.641 4.548 3.120 + 50SER C 757 2.796 4.558 2.773 + 50SER O 758 2.725 4.488 2.697 + 51THR N 759 2.925 4.539 2.794 + 51THR H 760 2.977 4.608 2.843 + 51THR CA 761 2.995 4.418 2.747 + 51THR HA 762 2.927 4.351 2.716 + 51THR CB 763 3.088 4.453 2.625 + 51THR HB 764 3.160 4.519 2.648 + 51THR OG1 765 3.008 4.520 2.526 + 51THR HG1 766 3.065 4.543 2.447 + 51THR CG2 767 3.167 4.332 2.572 + 51THR HG21 768 3.224 4.360 2.495 + 51THR HG22 769 3.224 4.295 2.645 + 51THR HG23 770 3.102 4.262 2.541 + 51THR C 771 3.070 4.359 2.867 + 51THR O 772 3.114 4.433 2.955 + 52ASP N 773 3.069 4.227 2.874 + 52ASP H 774 3.010 4.176 2.812 + 52ASP CA 775 3.151 4.152 2.971 + 52ASP HA 776 3.168 4.210 3.050 + 52ASP CB 777 3.075 4.027 3.012 + 52ASP HB1 778 3.063 3.968 2.932 + 52ASP HB2 779 3.127 3.978 3.082 + 52ASP CG 780 2.938 4.061 3.067 + 52ASP OD1 781 2.920 4.155 3.143 + 52ASP OD2 782 2.850 3.976 3.045 + 52ASP C 783 3.282 4.111 2.904 + 52ASP O 784 3.283 4.069 2.786 + 53TYR N 785 3.390 4.135 2.976 + 53TYR H 786 3.379 4.164 3.072 + 53TYR CA 787 3.526 4.122 2.922 + 53TYR HA 788 3.508 4.087 2.830 + 53TYR CB 789 3.597 4.259 2.918 + 53TYR HB1 790 3.591 4.301 3.009 + 53TYR HB2 791 3.693 4.244 2.895 + 53TYR CG 792 3.542 4.358 2.818 + 53TYR CD1 793 3.582 4.362 2.685 + 53TYR HD1 794 3.652 4.298 2.653 + 53TYR CD2 795 3.449 4.453 2.862 + 53TYR HD2 796 3.425 4.456 2.959 + 53TYR CE1 797 3.527 4.454 2.595 + 53TYR HE1 798 3.554 4.454 2.499 + 53TYR CE2 799 3.389 4.542 2.774 + 53TYR HE2 800 3.315 4.602 2.805 + 53TYR CZ 801 3.434 4.547 2.642 + 53TYR OH 802 3.384 4.642 2.558 + 53TYR HH 803 3.319 4.700 2.607 + 53TYR C 804 3.614 4.021 2.996 + 53TYR O 805 3.627 4.023 3.118 + 54GLY N 806 3.673 3.934 2.918 + 54GLY H 807 3.640 3.928 2.824 + 54GLY CA 808 3.783 3.845 2.955 + 54GLY HA1 809 3.825 3.815 2.869 + 54GLY HA2 810 3.848 3.901 3.006 + 54GLY C 811 3.748 3.722 3.038 + 54GLY O 812 3.632 3.678 3.041 + 55ILE N 813 3.854 3.671 3.099 + 55ILE H 814 3.941 3.720 3.097 + 55ILE CA 815 3.843 3.541 3.168 + 55ILE HA 816 3.803 3.480 3.100 + 55ILE CB 817 3.987 3.496 3.211 + 55ILE HB 818 4.059 3.510 3.143 + 55ILE CG1 819 3.977 3.343 3.235 + 55ILE HG11 820 3.934 3.329 3.325 + 55ILE HG12 821 3.917 3.305 3.164 + 55ILE CG2 822 4.038 3.583 3.328 + 55ILE HG21 823 4.129 3.553 3.355 + 55ILE HG22 824 4.041 3.679 3.300 + 55ILE HG23 825 3.976 3.573 3.406 + 55ILE CD 826 4.108 3.264 3.233 + 55ILE HD1 827 4.089 3.167 3.250 + 55ILE HD2 828 4.152 3.274 3.144 + 55ILE HD3 829 4.169 3.299 3.304 + 55ILE C 830 3.740 3.537 3.280 + 55ILE O 831 3.675 3.432 3.298 + 56LEU N 832 3.720 3.650 3.343 + 56LEU H 833 3.776 3.730 3.321 + 56LEU CA 834 3.615 3.662 3.447 + 56LEU HA 835 3.576 3.571 3.460 + 56LEU CB 836 3.680 3.704 3.579 + 56LEU HB1 837 3.737 3.785 3.562 + 56LEU HB2 838 3.606 3.729 3.643 + 56LEU CG 839 3.767 3.597 3.647 + 56LEU HG 840 3.839 3.561 3.587 + 56LEU CD1 841 3.831 3.662 3.768 + 56LEU HD11 842 3.889 3.595 3.815 + 56LEU HD12 843 3.887 3.739 3.739 + 56LEU HD13 844 3.760 3.693 3.830 + 56LEU CD2 845 3.679 3.480 3.686 + 56LEU HD21 846 3.735 3.409 3.730 + 56LEU HD22 847 3.609 3.511 3.750 + 56LEU HD23 848 3.635 3.442 3.605 + 56LEU C 849 3.496 3.746 3.401 + 56LEU O 850 3.414 3.773 3.490 + 57GLN N 851 3.484 3.772 3.272 + 57GLN H 852 3.558 3.746 3.210 + 57GLN CA 853 3.365 3.840 3.220 + 57GLN HA 854 3.388 3.877 3.130 + 57GLN CB 855 3.250 3.738 3.212 + 57GLN HB1 856 3.246 3.687 3.298 + 57GLN HB2 857 3.164 3.787 3.198 + 57GLN CG 858 3.271 3.641 3.097 + 57GLN HG1 859 3.361 3.598 3.108 + 57GLN HG2 860 3.200 3.571 3.101 + 57GLN CD 861 3.266 3.706 2.960 + 57GLN OE1 862 3.155 3.722 2.908 + 57GLN NE2 863 3.379 3.742 2.902 + 57GLN HE21 864 3.467 3.727 2.948 + 57GLN HE22 865 3.377 3.785 2.812 + 57GLN C 866 3.326 3.956 3.311 + 57GLN O 867 3.210 3.965 3.358 + 58ILE N 868 3.414 4.053 3.324 + 58ILE H 869 3.503 4.043 3.278 + 58ILE CA 870 3.391 4.174 3.402 + 58ILE HA 871 3.331 4.148 3.478 + 58ILE CB 872 3.528 4.228 3.454 + 58ILE HB 873 3.598 4.230 3.382 + 58ILE CG1 874 3.573 4.134 3.569 + 58ILE HG11 875 3.518 4.153 3.650 + 58ILE HG12 876 3.560 4.039 3.540 + 58ILE CG2 877 3.516 4.376 3.498 + 58ILE HG21 878 3.605 4.408 3.530 + 58ILE HG22 879 3.486 4.431 3.420 + 58ILE HG23 880 3.449 4.383 3.571 + 58ILE CD 881 3.723 4.157 3.603 + 58ILE HD1 882 3.750 4.096 3.677 + 58ILE HD2 883 3.779 4.139 3.522 + 58ILE HD3 884 3.736 4.252 3.632 + 58ILE C 885 3.318 4.278 3.317 + 58ILE O 886 3.353 4.303 3.200 + 59ASN N 887 3.213 4.329 3.377 + 59ASN H 888 3.199 4.310 3.474 + 59ASN CA 889 3.113 4.413 3.308 + 59ASN HA 890 3.108 4.381 3.213 + 59ASN CB 891 2.978 4.393 3.379 + 59ASN HB1 892 2.959 4.295 3.383 + 59ASN HB2 893 2.985 4.430 3.471 + 59ASN CG 894 2.863 4.461 3.308 + 59ASN OD1 895 2.844 4.579 3.343 + 59ASN ND2 896 2.814 4.394 3.206 + 59ASN HD21 897 2.852 4.306 3.180 + 59ASN HD22 898 2.737 4.432 3.154 + 59ASN C 899 3.153 4.559 3.294 + 59ASN O 900 3.190 4.623 3.393 + 60SER N 901 3.125 4.610 3.173 + 60SER H 902 3.083 4.552 3.103 + 60SER CA 903 3.155 4.753 3.142 + 60SER HA 904 3.244 4.762 3.187 + 60SER CB 905 3.162 4.776 2.992 + 60SER HB1 906 3.195 4.869 2.974 + 60SER HB2 907 3.225 4.710 2.951 + 60SER OG 908 3.041 4.763 2.923 + 60SER HG 909 3.057 4.780 2.825 + 60SER C 910 3.067 4.861 3.203 + 60SER O 911 3.103 4.980 3.190 + 61ARG N 912 2.951 4.828 3.253 + 61ARG H 913 2.918 4.734 3.244 + 61ARG CA 914 2.867 4.927 3.324 + 61ARG HA 915 2.867 5.005 3.261 + 61ARG CB 916 2.725 4.882 3.342 + 61ARG HB1 917 2.695 4.835 3.258 + 61ARG HB2 918 2.722 4.817 3.418 + 61ARG CG 919 2.630 4.997 3.371 + 61ARG HG1 920 2.665 5.056 3.443 + 61ARG HG2 921 2.612 5.051 3.289 + 61ARG CD 922 2.504 4.928 3.417 + 61ARG HD1 923 2.464 4.875 3.341 + 61ARG HD2 924 2.525 4.866 3.493 + 61ARG NE 925 2.408 5.027 3.461 + 61ARG HE 926 2.439 5.117 3.494 + 61ARG CZ 927 2.277 4.997 3.456 + 61ARG NH1 928 2.242 4.888 3.389 + 61ARG HH11 929 2.312 4.832 3.344 + 61ARG HH12 930 2.146 4.862 3.383 + 61ARG NH2 931 2.191 5.087 3.502 + 61ARG HH21 932 2.223 5.174 3.539 + 61ARG HH22 933 2.092 5.067 3.500 + 61ARG C 934 2.926 4.973 3.456 + 61ARG O 935 2.926 5.095 3.479 + 62TRP N 936 2.975 4.882 3.540 + 62TRP H 937 2.975 4.786 3.512 + 62TRP CA 938 3.030 4.918 3.670 + 62TRP HA 939 2.993 5.011 3.680 + 62TRP CB 940 2.981 4.823 3.780 + 62TRP HB1 941 3.028 4.735 3.770 + 62TRP HB2 942 3.003 4.862 3.870 + 62TRP CG 943 2.834 4.798 3.777 + 62TRP CD1 944 2.770 4.687 3.731 + 62TRP HD1 945 2.815 4.602 3.704 + 62TRP CD2 946 2.731 4.892 3.810 + 62TRP NE1 947 2.634 4.708 3.728 + 62TRP HE1 948 2.566 4.642 3.695 + 62TRP CE2 949 2.607 4.832 3.777 + 62TRP CE3 950 2.731 5.020 3.864 + 62TRP HE3 951 2.817 5.066 3.886 + 62TRP CZ2 952 2.485 4.895 3.798 + 62TRP HZ2 953 2.399 4.849 3.777 + 62TRP CZ3 954 2.610 5.083 3.886 + 62TRP HZ3 955 2.608 5.173 3.929 + 62TRP CH2 956 2.489 5.023 3.848 + 62TRP HH2 957 2.403 5.074 3.859 + 62TRP C 958 3.183 4.926 3.677 + 62TRP O 959 3.230 5.002 3.764 + 63TRP N 960 3.252 4.835 3.609 + 63TRP H 961 3.207 4.788 3.533 + 63TRP CA 962 3.389 4.802 3.639 + 63TRP HA 963 3.391 4.868 3.714 + 63TRP CB 964 3.405 4.654 3.678 + 63TRP HB1 965 3.399 4.598 3.596 + 63TRP HB2 966 3.494 4.641 3.721 + 63TRP CG 967 3.302 4.605 3.774 + 63TRP CD1 968 3.194 4.524 3.745 + 63TRP HD1 969 3.171 4.490 3.653 + 63TRP CD2 970 3.290 4.635 3.912 + 63TRP NE1 971 3.122 4.496 3.857 + 63TRP HE1 972 3.045 4.434 3.863 + 63TRP CE2 973 3.174 4.569 3.960 + 63TRP CE3 974 3.367 4.710 3.999 + 63TRP HE3 975 3.450 4.756 3.967 + 63TRP CZ2 976 3.137 4.575 4.095 + 63TRP HZ2 977 3.057 4.526 4.129 + 63TRP CZ3 978 3.328 4.721 4.132 + 63TRP HZ3 979 3.381 4.778 4.195 + 63TRP CH2 980 3.216 4.653 4.179 + 63TRP HH2 981 3.191 4.661 4.275 + 63TRP C 982 3.507 4.854 3.562 + 63TRP O 983 3.612 4.880 3.624 + 64CYS N 984 3.494 4.853 3.432 + 64CYS H 985 3.410 4.815 3.393 + 64CYS CA 986 3.596 4.905 3.340 + 64CYS HA 987 3.664 4.956 3.393 + 64CYS CB 988 3.662 4.788 3.268 + 64CYS HB1 989 3.734 4.832 3.214 + 64CYS HB2 990 3.703 4.736 3.342 + 64CYS SG 991 3.554 4.685 3.166 + 64CYS C 992 3.530 4.998 3.238 + 64CYS O 993 3.408 4.993 3.220 + 65ASN N 994 3.614 5.079 3.176 + 65ASN H 995 3.711 5.074 3.198 + 65ASN CA 996 3.568 5.175 3.075 + 65ASN HA 997 3.469 5.182 3.089 + 65ASN CB 998 3.636 5.311 3.096 + 65ASN HB1 999 3.611 5.349 3.185 + 65ASN HB2 1000 3.735 5.301 3.091 + 65ASN CG 1001 3.589 5.404 2.985 + 65ASN OD1 1002 3.472 5.418 2.953 + 65ASN ND2 1003 3.689 5.456 2.914 + 65ASN HD21 1004 3.784 5.432 2.937 + 65ASN HD22 1005 3.671 5.518 2.839 + 65ASN C 1006 3.596 5.127 2.933 + 65ASN O 1007 3.711 5.094 2.902 + 66ASP N 1008 3.490 5.110 2.855 + 66ASP H 1009 3.398 5.119 2.894 + 66ASP CA 1010 3.508 5.080 2.712 + 66ASP HA 1011 3.607 5.071 2.700 + 66ASP CB 1012 3.444 4.948 2.678 + 66ASP HB1 1013 3.472 4.923 2.585 + 66ASP HB2 1014 3.477 4.879 2.742 + 66ASP CG 1015 3.293 4.952 2.684 + 66ASP OD1 1016 3.227 5.052 2.713 + 66ASP OD2 1017 3.243 4.839 2.662 + 66ASP C 1018 3.464 5.194 2.621 + 66ASP O 1019 3.470 5.176 2.500 + 67GLY N 1020 3.421 5.303 2.681 + 67GLY H 1021 3.417 5.303 2.781 + 67GLY CA 1022 3.380 5.423 2.609 + 67GLY HA1 1023 3.369 5.494 2.678 + 67GLY HA2 1024 3.455 5.446 2.548 + 67GLY C 1025 3.252 5.417 2.527 + 67GLY O 1026 3.217 5.516 2.461 + 68ARG N 1027 3.180 5.306 2.532 + 68ARG H 1028 3.212 5.230 2.588 + 68ARG CA 1029 3.054 5.293 2.458 + 68ARG HA 1030 3.031 5.387 2.432 + 68ARG CB 1031 3.073 5.207 2.333 + 68ARG HB1 1032 2.986 5.202 2.284 + 68ARG HB2 1033 3.142 5.249 2.274 + 68ARG CG 1034 3.118 5.067 2.372 + 68ARG HG1 1035 3.201 5.073 2.427 + 68ARG HG2 1036 3.046 5.023 2.426 + 68ARG CD 1037 3.146 4.981 2.255 + 68ARG HD1 1038 3.150 5.037 2.172 + 68ARG HD2 1039 3.233 4.933 2.267 + 68ARG NE 1040 3.042 4.882 2.239 + 68ARG HE 1041 3.064 4.793 2.278 + 68ARG CZ 1042 2.922 4.888 2.182 + 68ARG NH1 1043 2.848 4.993 2.152 + 68ARG HH11 1044 2.882 5.085 2.174 + 68ARG HH12 1045 2.759 4.981 2.109 + 68ARG NH2 1046 2.888 4.775 2.117 + 68ARG HH21 1047 2.950 4.697 2.116 + 68ARG HH22 1048 2.799 4.769 2.071 + 68ARG C 1049 2.940 5.238 2.543 + 68ARG O 1050 2.837 5.200 2.488 + 69THR N 1051 2.957 5.252 2.672 + 69THR H 1052 3.040 5.297 2.705 + 69THR CA 1053 2.859 5.203 2.770 + 69THR HA 1054 2.791 5.157 2.712 + 69THR CB 1055 2.919 5.100 2.876 + 69THR HB 1056 2.989 5.137 2.937 + 69THR OG1 1057 2.983 4.995 2.795 + 69THR HG1 1058 3.023 4.927 2.856 + 69THR CG2 1059 2.810 5.048 2.971 + 69THR HG21 1060 2.851 4.984 3.037 + 69THR HG22 1061 2.770 5.125 3.021 + 69THR HG23 1062 2.739 5.001 2.919 + 69THR C 1063 2.797 5.322 2.845 + 69THR O 1064 2.866 5.386 2.924 + 70PRO N 1065 2.667 5.336 2.825 + 70PRO CA 1066 2.593 5.444 2.894 + 70PRO HA 1067 2.634 5.535 2.881 + 70PRO CB 1068 2.454 5.437 2.834 + 70PRO HB1 1069 2.393 5.382 2.891 + 70PRO HB2 1070 2.415 5.528 2.822 + 70PRO CG 1071 2.474 5.371 2.700 + 70PRO HG1 1072 2.390 5.324 2.671 + 70PRO HG2 1073 2.499 5.439 2.631 + 70PRO CD 1074 2.587 5.271 2.721 + 70PRO HD1 1075 2.553 5.183 2.752 + 70PRO HD2 1076 2.641 5.259 2.638 + 70PRO C 1077 2.594 5.414 3.043 + 70PRO O 1078 2.572 5.298 3.078 + 71GLY N 1079 2.614 5.511 3.127 + 71GLY H 1080 2.634 5.601 3.088 + 71GLY CA 1081 2.612 5.500 3.272 + 71GLY HA1 1082 2.604 5.593 3.308 + 71GLY HA2 1083 2.529 5.449 3.295 + 71GLY C 1084 2.731 5.433 3.338 + 71GLY O 1085 2.724 5.388 3.454 + 72SER N 1086 2.840 5.425 3.265 + 72SER H 1087 2.838 5.466 3.174 + 72SER CA 1088 2.964 5.360 3.308 + 72SER HA 1089 2.948 5.263 3.328 + 72SER CB 1090 3.064 5.362 3.193 + 72SER HB1 1091 3.043 5.288 3.129 + 72SER HB2 1092 3.058 5.450 3.146 + 72SER OG 1093 3.200 5.345 3.233 + 72SER HG 1094 3.258 5.348 3.152 + 72SER C 1095 3.012 5.420 3.439 + 72SER O 1096 3.003 5.544 3.454 + 73ARG N 1097 3.063 5.339 3.530 + 73ARG H 1098 3.059 5.241 3.511 + 73ARG CA 1099 3.123 5.382 3.656 + 73ARG HA 1100 3.101 5.479 3.646 + 73ARG CB 1101 3.059 5.317 3.780 + 73ARG HB1 1102 3.059 5.218 3.767 + 73ARG HB2 1103 3.116 5.340 3.859 + 73ARG CG 1104 2.917 5.360 3.811 + 73ARG HG1 1105 2.864 5.369 3.726 + 73ARG HG2 1106 2.873 5.293 3.871 + 73ARG CD 1107 2.919 5.492 3.879 + 73ARG HD1 1108 2.981 5.486 3.958 + 73ARG HD2 1109 2.953 5.560 3.815 + 73ARG NE 1110 2.791 5.539 3.929 + 73ARG HE 1111 2.772 5.532 4.027 + 73ARG CZ 1112 2.696 5.592 3.849 + 73ARG NH1 1113 2.682 5.555 3.721 + 73ARG HH11 1114 2.743 5.487 3.682 + 73ARG HH12 1115 2.611 5.597 3.665 + 73ARG NH2 1116 2.655 5.717 3.882 + 73ARG HH21 1117 2.695 5.763 3.960 + 73ARG HH22 1118 2.585 5.762 3.827 + 73ARG C 1119 3.275 5.368 3.670 + 73ARG O 1120 3.341 5.437 3.752 + 74ASN N 1121 3.333 5.276 3.596 + 74ASN H 1122 3.274 5.223 3.535 + 74ASN CA 1123 3.476 5.245 3.598 + 74ASN HA 1124 3.485 5.155 3.556 + 74ASN CB 1125 3.555 5.341 3.508 + 74ASN HB1 1126 3.505 5.351 3.422 + 74ASN HB2 1127 3.560 5.429 3.554 + 74ASN CG 1128 3.696 5.295 3.476 + 74ASN OD1 1129 3.730 5.179 3.502 + 74ASN ND2 1130 3.782 5.381 3.423 + 74ASN HD21 1131 3.753 5.475 3.405 + 74ASN HD22 1132 3.875 5.352 3.402 + 74ASN C 1133 3.530 5.234 3.740 + 74ASN O 1134 3.624 5.309 3.773 + 75LEU N 1135 3.470 5.148 3.821 + 75LEU H 1136 3.394 5.093 3.787 + 75LEU CA 1137 3.513 5.131 3.960 + 75LEU HA 1138 3.530 5.223 3.995 + 75LEU CB 1139 3.399 5.067 4.040 + 75LEU HB1 1140 3.366 4.987 3.990 + 75LEU HB2 1141 3.435 5.039 4.129 + 75LEU CG 1142 3.280 5.162 4.065 + 75LEU HG 1143 3.260 5.214 3.982 + 75LEU CD1 1144 3.155 5.081 4.101 + 75LEU HD11 1145 3.079 5.144 4.116 + 75LEU HD12 1146 3.133 5.019 4.025 + 75LEU HD13 1147 3.173 5.028 4.184 + 75LEU CD2 1148 3.314 5.259 4.178 + 75LEU HD21 1149 3.236 5.320 4.194 + 75LEU HD22 1150 3.333 5.207 4.261 + 75LEU HD23 1151 3.394 5.313 4.153 + 75LEU C 1152 3.650 5.063 3.975 + 75LEU O 1153 3.715 5.082 4.081 + 76CYS N 1154 3.695 4.993 3.873 + 76CYS H 1155 3.639 4.983 3.791 + 76CYS CA 1156 3.828 4.930 3.878 + 76CYS HA 1157 3.839 4.916 3.976 + 76CYS CB 1158 3.838 4.792 3.815 + 76CYS HB1 1159 3.798 4.805 3.724 + 76CYS HB2 1160 3.936 4.777 3.806 + 76CYS SG 1161 3.757 4.658 3.903 + 76CYS C 1162 3.937 5.022 3.826 + 76CYS O 1163 4.055 4.985 3.824 + 77ASN N 1164 3.894 5.130 3.764 + 77ASN H 1165 3.796 5.142 3.756 + 77ASN CA 1166 3.981 5.235 3.707 + 77ASN HA 1167 3.920 5.300 3.662 + 77ASN CB 1168 4.057 5.311 3.815 + 77ASN HB1 1169 3.995 5.329 3.892 + 77ASN HB2 1170 4.134 5.255 3.847 + 77ASN CG 1171 4.111 5.443 3.763 + 77ASN OD1 1172 4.033 5.521 3.707 + 77ASN ND2 1173 4.241 5.463 3.772 + 77ASN HD21 1174 4.300 5.393 3.812 + 77ASN HD22 1175 4.281 5.549 3.738 + 77ASN C 1176 4.069 5.178 3.597 + 77ASN O 1177 4.193 5.195 3.598 + 78ILE N 1178 4.013 5.103 3.505 + 78ILE H 1179 3.914 5.087 3.510 + 78ILE CA 1180 4.088 5.040 3.396 + 78ILE HA 1181 4.172 5.094 3.387 + 78ILE CB 1182 4.116 4.888 3.429 + 78ILE HB 1183 4.142 4.837 3.346 + 78ILE CG1 1184 3.986 4.826 3.482 + 78ILE HG11 1185 3.962 4.874 3.566 + 78ILE HG12 1186 3.915 4.841 3.413 + 78ILE CG2 1187 4.242 4.862 3.515 + 78ILE HG21 1188 4.252 4.764 3.531 + 78ILE HG22 1189 4.322 4.897 3.467 + 78ILE HG23 1190 4.232 4.910 3.602 + 78ILE CD 1191 3.992 4.674 3.512 + 78ILE HD1 1192 3.903 4.644 3.546 + 78ILE HD2 1193 4.014 4.624 3.429 + 78ILE HD3 1194 4.062 4.656 3.582 + 78ILE C 1195 4.008 5.047 3.266 + 78ILE O 1196 3.884 5.031 3.270 + 79PRO N 1197 4.081 5.041 3.156 + 79PRO CA 1198 4.017 5.025 3.025 + 79PRO HA 1199 3.939 5.085 3.009 + 79PRO CB 1200 4.124 5.059 2.923 + 79PRO HB1 1201 4.128 4.988 2.852 + 79PRO HB2 1202 4.105 5.147 2.880 + 79PRO CG 1203 4.253 5.065 2.996 + 79PRO HG1 1204 4.309 4.986 2.971 + 79PRO HG2 1205 4.302 5.149 2.971 + 79PRO CD 1206 4.226 5.064 3.146 + 79PRO HD1 1207 4.275 4.991 3.191 + 79PRO HD2 1208 4.250 5.152 3.187 + 79PRO C 1209 3.977 4.877 3.022 + 79PRO O 1210 4.056 4.789 3.067 + 80CYS N 1211 3.861 4.853 2.964 + 80CYS H 1212 3.804 4.929 2.933 + 80CYS CA 1213 3.815 4.714 2.943 + 80CYS HA 1214 3.812 4.682 3.038 + 80CYS CB 1215 3.673 4.696 2.892 + 80CYS HB1 1216 3.676 4.731 2.799 + 80CYS HB2 1217 3.661 4.597 2.890 + 80CYS SG 1218 3.545 4.778 2.991 + 80CYS C 1219 3.913 4.634 2.860 + 80CYS O 1220 3.919 4.510 2.879 + 81SER N 1221 3.975 4.691 2.759 + 81SER H 1222 3.951 4.786 2.739 + 81SER CA 1223 4.076 4.629 2.674 + 81SER HA 1224 4.022 4.560 2.626 + 81SER CB 1225 4.136 4.726 2.572 + 81SER HB1 1226 4.204 4.681 2.514 + 81SER HB2 1227 4.065 4.768 2.514 + 81SER OG 1228 4.201 4.830 2.644 + 81SER HG 1229 4.242 4.895 2.579 + 81SER C 1230 4.189 4.565 2.756 + 81SER O 1231 4.232 4.456 2.711 + 82ALA N 1232 4.221 4.619 2.872 + 82ALA H 1233 4.174 4.702 2.903 + 82ALA CA 1234 4.325 4.558 2.956 + 82ALA HA 1235 4.402 4.542 2.894 + 82ALA CB 1236 4.370 4.655 3.065 + 82ALA HB1 1237 4.441 4.612 3.121 + 82ALA HB2 1238 4.407 4.738 3.023 + 82ALA HB3 1239 4.292 4.679 3.123 + 82ALA C 1240 4.285 4.422 3.013 + 82ALA O 1241 4.368 4.342 3.059 + 83LEU N 1242 4.155 4.396 3.015 + 83LEU H 1243 4.093 4.467 2.981 + 83LEU CA 1244 4.095 4.271 3.063 + 83LEU HA 1245 4.152 4.234 3.136 + 83LEU CB 1246 3.960 4.304 3.124 + 83LEU HB1 1247 3.904 4.344 3.051 + 83LEU HB2 1248 3.919 4.218 3.153 + 83LEU CG 1249 3.949 4.398 3.243 + 83LEU HG 1250 3.991 4.484 3.213 + 83LEU CD1 1251 3.802 4.419 3.281 + 83LEU HD11 1252 3.797 4.481 3.360 + 83LEU HD12 1253 3.752 4.459 3.204 + 83LEU HD13 1254 3.761 4.331 3.306 + 83LEU CD2 1255 4.026 4.349 3.365 + 83LEU HD21 1256 4.015 4.415 3.440 + 83LEU HD22 1257 3.990 4.260 3.393 + 83LEU HD23 1258 4.123 4.340 3.342 + 83LEU C 1259 4.104 4.158 2.962 + 83LEU O 1260 4.065 4.044 2.993 + 84LEU N 1261 4.145 4.189 2.840 + 84LEU H 1262 4.168 4.284 2.821 + 84LEU CA 1263 4.159 4.092 2.732 + 84LEU HA 1264 4.111 4.010 2.765 + 84LEU CB 1265 4.089 4.141 2.606 + 84LEU HB1 1266 4.140 4.222 2.575 + 84LEU HB2 1267 4.098 4.069 2.537 + 84LEU CG 1268 3.943 4.180 2.610 + 84LEU HG 1269 3.931 4.247 2.683 + 84LEU CD1 1270 3.899 4.239 2.475 + 84LEU HD11 1271 3.803 4.264 2.480 + 84LEU HD12 1272 3.954 4.320 2.455 + 84LEU HD13 1273 3.913 4.171 2.403 + 84LEU CD2 1274 3.858 4.056 2.634 + 84LEU HD21 1275 3.761 4.082 2.637 + 84LEU HD22 1276 3.873 3.991 2.560 + 84LEU HD23 1277 3.884 4.015 2.721 + 84LEU C 1278 4.303 4.046 2.710 + 84LEU O 1279 4.331 3.986 2.605 + 85SER N 1280 4.392 4.082 2.799 + 85SER H 1281 4.364 4.142 2.874 + 85SER CA 1282 4.532 4.037 2.794 + 85SER HA 1283 4.565 4.060 2.703 + 85SER CB 1284 4.609 4.110 2.904 + 85SER HB1 1285 4.595 4.209 2.899 + 85SER HB2 1286 4.583 4.077 2.995 + 85SER OG 1287 4.746 4.083 2.884 + 85SER HG 1288 4.800 4.130 2.954 + 85SER C 1289 4.545 3.886 2.817 + 85SER O 1290 4.474 3.826 2.899 + 86SER N 1291 4.660 3.836 2.773 + 86SER H 1292 4.722 3.895 2.721 + 86SER CA 1293 4.699 3.696 2.797 + 86SER HA 1294 4.618 3.642 2.777 + 86SER CB 1295 4.809 3.649 2.702 + 86SER HB1 1296 4.861 3.725 2.664 + 86SER HB2 1297 4.871 3.584 2.746 + 86SER OG 1298 4.738 3.583 2.598 + 86SER HG 1299 4.803 3.549 2.530 + 86SER C 1300 4.737 3.677 2.944 + 86SER O 1301 4.729 3.567 3.000 + 87ASP N 1302 4.783 3.786 3.000 + 87ASP H 1303 4.788 3.868 2.942 + 87ASP CA 1304 4.826 3.801 3.140 + 87ASP HA 1305 4.874 3.720 3.173 + 87ASP CB 1306 4.920 3.923 3.146 + 87ASP HB1 1307 4.999 3.902 3.088 + 87ASP HB2 1308 4.871 4.001 3.108 + 87ASP CG 1309 4.974 3.966 3.280 + 87ASP OD1 1310 4.932 3.932 3.393 + 87ASP OD2 1311 5.077 4.042 3.274 + 87ASP C 1312 4.698 3.828 3.220 + 87ASP O 1313 4.647 3.938 3.196 + 88ILE N 1314 4.671 3.747 3.321 + 88ILE H 1315 4.732 3.671 3.343 + 88ILE CA 1316 4.549 3.771 3.401 + 88ILE HA 1317 4.491 3.812 3.332 + 88ILE CB 1318 4.497 3.636 3.462 + 88ILE HB 1319 4.412 3.650 3.513 + 88ILE CG1 1320 4.590 3.582 3.574 + 88ILE HG11 1321 4.665 3.535 3.528 + 88ILE HG12 1322 4.625 3.662 3.622 + 88ILE CG2 1323 4.457 3.536 3.351 + 88ILE HG21 1324 4.424 3.451 3.392 + 88ILE HG22 1325 4.384 3.577 3.295 + 88ILE HG23 1326 4.536 3.517 3.293 + 88ILE CD 1327 4.534 3.485 3.681 + 88ILE HD1 1328 4.607 3.460 3.745 + 88ILE HD2 1329 4.460 3.529 3.731 + 88ILE HD3 1330 4.500 3.402 3.636 + 88ILE C 1331 4.556 3.876 3.511 + 88ILE O 1332 4.458 3.893 3.587 + 89THR N 1333 4.672 3.941 3.530 + 89THR H 1334 4.749 3.920 3.470 + 89THR CA 1335 4.689 4.039 3.636 + 89THR HA 1336 4.689 3.977 3.715 + 89THR CB 1337 4.825 4.121 3.625 + 89THR HB 1338 4.833 4.178 3.543 + 89THR OG1 1339 4.932 4.021 3.616 + 89THR HG1 1340 5.020 4.068 3.608 + 89THR CG2 1341 4.840 4.217 3.744 + 89THR HG21 1342 4.926 4.268 3.735 + 89THR HG22 1343 4.763 4.281 3.745 + 89THR HG23 1344 4.841 4.165 3.829 + 89THR C 1345 4.572 4.138 3.651 + 89THR O 1346 4.532 4.160 3.767 + 90ALA N 1347 4.549 4.210 3.543 + 90ALA H 1348 4.601 4.192 3.460 + 90ALA CA 1349 4.446 4.317 3.543 + 90ALA HA 1350 4.479 4.386 3.608 + 90ALA CB 1351 4.435 4.383 3.405 + 90ALA HB1 1352 4.365 4.455 3.408 + 90ALA HB2 1353 4.523 4.423 3.380 + 90ALA HB3 1354 4.409 4.314 3.337 + 90ALA C 1355 4.310 4.269 3.594 + 90ALA O 1356 4.235 4.329 3.674 + 91SER N 1357 4.273 4.154 3.537 + 91SER H 1358 4.335 4.112 3.471 + 91SER CA 1359 4.147 4.084 3.565 + 91SER HA 1360 4.076 4.149 3.541 + 91SER CB 1361 4.126 3.965 3.475 + 91SER HB1 1362 4.208 3.908 3.476 + 91SER HB2 1363 4.048 3.912 3.508 + 91SER OG 1364 4.100 3.995 3.341 + 91SER HG 1365 4.087 3.911 3.290 + 91SER C 1366 4.141 4.044 3.714 + 91SER O 1367 4.039 4.068 3.778 + 92VAL N 1368 4.248 3.983 3.762 + 92VAL H 1369 4.324 3.962 3.701 + 92VAL CA 1370 4.257 3.947 3.905 + 92VAL HA 1371 4.179 3.888 3.925 + 92VAL CB 1372 4.387 3.866 3.932 + 92VAL HB 1373 4.468 3.908 3.891 + 92VAL CG1 1374 4.411 3.861 4.082 + 92VAL HG11 1375 4.494 3.809 4.101 + 92VAL HG12 1376 4.420 3.954 4.117 + 92VAL HG13 1377 4.333 3.816 4.127 + 92VAL CG2 1378 4.376 3.729 3.868 + 92VAL HG21 1379 4.459 3.677 3.886 + 92VAL HG22 1380 4.297 3.681 3.907 + 92VAL HG23 1381 4.363 3.739 3.770 + 92VAL C 1382 4.246 4.073 3.993 + 92VAL O 1383 4.170 4.064 4.091 + 93ASN N 1384 4.318 4.178 3.958 + 93ASN H 1385 4.376 4.173 3.877 + 93ASN CA 1386 4.314 4.303 4.035 + 93ASN HA 1387 4.344 4.268 4.124 + 93ASN CB 1388 4.415 4.409 3.992 + 93ASN HB1 1389 4.411 4.419 3.892 + 93ASN HB2 1390 4.392 4.496 4.035 + 93ASN CG 1391 4.556 4.370 4.031 + 93ASN OD1 1392 4.653 4.429 3.979 + 93ASN ND2 1393 4.569 4.281 4.130 + 93ASN HD21 1394 4.488 4.243 4.174 + 93ASN HD22 1395 4.660 4.252 4.160 + 93ASN C 1396 4.173 4.365 4.047 + 93ASN O 1397 4.134 4.401 4.158 + 94CYS N 1398 4.108 4.362 3.934 + 94CYS H 1399 4.152 4.328 3.851 + 94CYS CA 1400 3.967 4.407 3.930 + 94CYS HA 1401 3.961 4.494 3.979 + 94CYS CB 1402 3.927 4.432 3.786 + 94CYS HB1 1403 3.998 4.493 3.749 + 94CYS HB2 1404 3.933 4.343 3.741 + 94CYS SG 1405 3.762 4.505 3.772 + 94CYS C 1406 3.876 4.315 4.009 + 94CYS O 1407 3.795 4.365 4.091 + 95ALA N 1408 3.892 4.185 3.993 + 95ALA H 1409 3.963 4.153 3.930 + 95ALA CA 1410 3.811 4.085 4.064 + 95ALA HA 1411 3.720 4.109 4.031 + 95ALA CB 1412 3.848 3.941 4.028 + 95ALA HB1 1413 3.789 3.879 4.079 + 95ALA HB2 1414 3.834 3.927 3.930 + 95ALA HB3 1415 3.943 3.924 4.052 + 95ALA C 1416 3.822 4.095 4.216 + 95ALA O 1417 3.720 4.080 4.285 + 96LYS N 1418 3.940 4.125 4.266 + 96LYS H 1419 4.019 4.128 4.204 + 96LYS CA 1420 3.961 4.153 4.409 + 96LYS HA 1421 3.928 4.070 4.453 + 96LYS CB 1422 4.108 4.173 4.444 + 96LYS HB1 1423 4.148 4.239 4.380 + 96LYS HB2 1424 4.114 4.209 4.538 + 96LYS CG 1425 4.185 4.041 4.437 + 96LYS HG1 1426 4.154 3.979 4.509 + 96LYS HG2 1427 4.170 3.999 4.348 + 96LYS CD 1428 4.334 4.069 4.455 + 96LYS HD1 1429 4.365 4.125 4.378 + 96LYS HD2 1430 4.346 4.120 4.540 + 96LYS CE 1431 4.418 3.944 4.461 + 96LYS HE1 1432 4.388 3.885 4.536 + 96LYS HE2 1433 4.412 3.893 4.375 + 96LYS NZ 1434 4.559 3.986 4.484 + 96LYS HZ1 1435 4.618 3.906 4.488 + 96LYS HZ2 1436 4.589 4.045 4.409 + 96LYS HZ3 1437 4.565 4.037 4.570 + 96LYS C 1438 3.878 4.274 4.458 + 96LYS O 1439 3.828 4.263 4.570 + 97LYS N 1440 3.864 4.372 4.372 + 97LYS H 1441 3.911 4.368 4.284 + 97LYS CA 1442 3.779 4.488 4.405 + 97LYS HA 1443 3.806 4.513 4.498 + 97LYS CB 1444 3.807 4.608 4.314 + 97LYS HB1 1445 3.787 4.581 4.220 + 97LYS HB2 1446 3.747 4.683 4.341 + 97LYS CG 1447 3.952 4.655 4.323 + 97LYS HG1 1448 3.970 4.685 4.417 + 97LYS HG2 1449 4.012 4.578 4.301 + 97LYS CD 1450 3.982 4.769 4.228 + 97LYS HD1 1451 3.946 4.747 4.137 + 97LYS HD2 1452 3.939 4.853 4.262 + 97LYS CE 1453 4.132 4.791 4.218 + 97LYS HE1 1454 4.171 4.803 4.309 + 97LYS HE2 1455 4.175 4.713 4.173 + 97LYS NZ 1456 4.155 4.914 4.138 + 97LYS HZ1 1457 4.253 4.931 4.130 + 97LYS HZ2 1458 4.115 4.903 4.047 + 97LYS HZ3 1459 4.111 4.992 4.183 + 97LYS C 1460 3.631 4.452 4.406 + 97LYS O 1461 3.555 4.494 4.494 + 98ILE N 1462 3.588 4.375 4.309 + 98ILE H 1463 3.654 4.343 4.241 + 98ILE CA 1464 3.450 4.331 4.294 + 98ILE HA 1465 3.397 4.416 4.296 + 98ILE CB 1466 3.429 4.262 4.157 + 98ILE HB 1467 3.494 4.187 4.149 + 98ILE CG1 1468 3.462 4.353 4.037 + 98ILE HG11 1469 3.396 4.427 4.036 + 98ILE HG12 1470 3.554 4.391 4.052 + 98ILE CG2 1471 3.287 4.201 4.149 + 98ILE HG21 1472 3.274 4.156 4.060 + 98ILE HG22 1473 3.275 4.133 4.222 + 98ILE HG23 1474 3.219 4.273 4.159 + 98ILE CD 1475 3.460 4.282 3.899 + 98ILE HD1 1476 3.483 4.348 3.828 + 98ILE HD2 1477 3.527 4.208 3.899 + 98ILE HD3 1478 3.369 4.245 3.882 + 98ILE C 1479 3.401 4.249 4.412 + 98ILE O 1480 3.304 4.287 4.480 + 99VAL N 1481 3.486 4.159 4.458 + 99VAL H 1482 3.578 4.155 4.421 + 99VAL CA 1483 3.447 4.063 4.563 + 99VAL HA 1484 3.353 4.032 4.546 + 99VAL CB 1485 3.538 3.939 4.553 + 99VAL HB 1486 3.542 3.909 4.458 + 99VAL CG1 1487 3.679 3.976 4.595 + 99VAL HG11 1488 3.738 3.895 4.588 + 99VAL HG12 1489 3.714 4.047 4.535 + 99VAL HG13 1490 3.678 4.009 4.689 + 99VAL CG2 1491 3.481 3.821 4.630 + 99VAL HG21 1492 3.543 3.743 4.622 + 99VAL HG22 1493 3.472 3.846 4.727 + 99VAL HG23 1494 3.392 3.797 4.593 + 99VAL C 1495 3.441 4.132 4.699 + 99VAL O 1496 3.372 4.083 4.790 + 100SER N 1497 3.519 4.237 4.708 + 100SER H 1498 3.572 4.265 4.629 + 100SER CA 1499 3.528 4.315 4.832 + 100SER HA 1500 3.521 4.252 4.910 + 100SER CB 1501 3.663 4.381 4.839 + 100SER HB1 1502 3.678 4.436 4.757 + 100SER HB2 1503 3.667 4.440 4.920 + 100SER OG 1504 3.769 4.288 4.849 + 100SER HG 1505 3.856 4.338 4.853 + 100SER C 1506 3.410 4.412 4.843 + 100SER O 1507 3.398 4.475 4.949 + 101ASP N 1508 3.329 4.422 4.742 + 101ASP H 1509 3.347 4.363 4.664 + 101ASP CA 1510 3.214 4.511 4.732 + 101ASP HA 1511 3.255 4.590 4.779 + 101ASP CB 1512 3.179 4.547 4.588 + 101ASP HB1 1513 3.258 4.527 4.530 + 101ASP HB2 1514 3.101 4.491 4.559 + 101ASP CG 1515 3.141 4.694 4.568 + 101ASP OD1 1516 3.223 4.784 4.594 + 101ASP OD2 1517 3.026 4.714 4.522 + 101ASP C 1518 3.090 4.480 4.815 + 101ASP O 1519 3.011 4.576 4.835 + 102GLY N 1520 3.070 4.356 4.856 + 102GLY H 1521 3.129 4.282 4.823 + 102GLY CA 1522 2.960 4.328 4.949 + 102GLY HA1 1523 3.000 4.317 5.040 + 102GLY HA2 1524 2.899 4.407 4.949 + 102GLY C 1525 2.879 4.203 4.917 + 102GLY O 1526 2.817 4.152 5.013 + 103ASN N 1527 2.878 4.162 4.791 + 103ASN H 1528 2.928 4.215 4.722 + 103ASN CA 1529 2.806 4.042 4.752 + 103ASN HA 1530 2.755 4.018 4.834 + 103ASN CB 1531 2.696 4.067 4.649 + 103ASN HB1 1532 2.672 4.164 4.651 + 103ASN HB2 1533 2.731 4.043 4.559 + 103ASN CG 1534 2.569 3.987 4.673 + 103ASN OD1 1535 2.549 3.920 4.777 + 103ASN ND2 1536 2.465 4.005 4.591 + 103ASN HD21 1537 2.472 4.070 4.516 + 103ASN HD22 1538 2.381 3.953 4.605 + 103ASN C 1539 2.897 3.922 4.727 + 103ASN O 1540 2.845 3.820 4.679 + 104GLY N 1541 3.022 3.933 4.767 + 104GLY H 1542 3.054 4.019 4.807 + 104GLY CA 1543 3.116 3.819 4.753 + 104GLY HA1 1544 3.207 3.847 4.781 + 104GLY HA2 1545 3.085 3.744 4.811 + 104GLY C 1546 3.115 3.776 4.606 + 104GLY O 1547 3.113 3.866 4.521 + 105MET N 1548 3.116 3.647 4.578 + 105MET H 1549 3.111 3.580 4.653 + 105MET CA 1550 3.126 3.599 4.439 + 105MET HA 1551 3.179 3.668 4.391 + 105MET CB 1552 3.202 3.467 4.430 + 105MET HB1 1553 3.165 3.404 4.499 + 105MET HB2 1554 3.188 3.428 4.339 + 105MET CG 1555 3.350 3.484 4.454 + 105MET HG1 1556 3.378 3.560 4.395 + 105MET HG2 1557 3.359 3.511 4.550 + 105MET SD 1558 3.436 3.328 4.416 + 105MET CE 1559 3.435 3.333 4.237 + 105MET HE1 1560 3.480 3.251 4.202 + 105MET HE2 1561 3.340 3.335 4.205 + 105MET HE3 1562 3.484 3.414 4.206 + 105MET C 1563 2.990 3.593 4.373 + 105MET O 1564 2.988 3.554 4.254 + 106ASN N 1565 2.888 3.646 4.441 + 106ASN H 1566 2.901 3.681 4.533 + 106ASN CA 1567 2.754 3.652 4.377 + 106ASN HA 1568 2.736 3.559 4.344 + 106ASN CB 1569 2.640 3.677 4.475 + 106ASN HB1 1570 2.663 3.756 4.533 + 106ASN HB2 1571 2.556 3.696 4.425 + 106ASN CG 1572 2.619 3.556 4.564 + 106ASN OD1 1573 2.582 3.449 4.511 + 106ASN ND2 1574 2.652 3.567 4.693 + 106ASN HD21 1575 2.690 3.653 4.727 + 106ASN HD22 1576 2.640 3.489 4.754 + 106ASN C 1577 2.755 3.745 4.256 + 106ASN O 1578 2.666 3.737 4.169 + 107ALA N 1579 2.860 3.827 4.247 + 107ALA H 1580 2.926 3.829 4.322 + 107ALA CA 1581 2.880 3.913 4.130 + 107ALA HA 1582 2.796 3.967 4.123 + 107ALA CB 1583 3.004 3.999 4.155 + 107ALA HB1 1584 3.019 4.059 4.076 + 107ALA HB2 1585 2.990 4.055 4.237 + 107ALA HB3 1586 3.084 3.940 4.168 + 107ALA C 1587 2.899 3.836 4.000 + 107ALA O 1588 2.871 3.891 3.893 + 108TRP N 1589 2.935 3.708 4.010 + 108TRP H 1590 2.952 3.669 4.101 + 108TRP CA 1591 2.951 3.624 3.891 + 108TRP HA 1592 2.956 3.685 3.812 + 108TRP CB 1593 3.082 3.545 3.901 + 108TRP HB1 1594 3.093 3.508 3.993 + 108TRP HB2 1595 3.081 3.469 3.835 + 108TRP CG 1596 3.198 3.636 3.870 + 108TRP CD1 1597 3.234 3.685 3.747 + 108TRP HD1 1598 3.190 3.662 3.660 + 108TRP CD2 1599 3.278 3.706 3.966 + 108TRP NE1 1600 3.339 3.772 3.762 + 108TRP HE1 1601 3.387 3.818 3.687 + 108TRP CE2 1602 3.369 3.786 3.894 + 108TRP CE3 1603 3.281 3.705 4.105 + 108TRP HE3 1604 3.217 3.649 4.157 + 108TRP CZ2 1605 3.466 3.860 3.959 + 108TRP HZ2 1606 3.533 3.914 3.907 + 108TRP CZ3 1607 3.375 3.782 4.170 + 108TRP HZ3 1608 3.378 3.784 4.270 + 108TRP CH2 1609 3.467 3.858 4.097 + 108TRP HH2 1610 3.535 3.912 4.146 + 108TRP C 1611 2.830 3.531 3.878 + 108TRP O 1612 2.822 3.444 3.966 + 109VAL N 1613 2.747 3.554 3.777 + 109VAL H 1614 2.766 3.625 3.709 + 109VAL CA 1615 2.625 3.472 3.769 + 109VAL HA 1616 2.585 3.480 3.861 + 109VAL CB 1617 2.513 3.528 3.681 + 109VAL HB 1618 2.488 3.616 3.723 + 109VAL CG1 1619 2.559 3.553 3.539 + 109VAL HG11 1620 2.483 3.589 3.485 + 109VAL HG12 1621 2.634 3.618 3.539 + 109VAL HG13 1622 2.589 3.466 3.498 + 109VAL CG2 1623 2.388 3.440 3.681 + 109VAL HG21 1624 2.319 3.482 3.622 + 109VAL HG22 1625 2.412 3.350 3.646 + 109VAL HG23 1626 2.352 3.432 3.774 + 109VAL C 1627 2.655 3.323 3.755 + 109VAL O 1628 2.590 3.243 3.826 + 110ALA N 1629 2.754 3.293 3.674 + 110ALA H 1630 2.805 3.368 3.632 + 110ALA CA 1631 2.795 3.155 3.643 + 110ALA HA 1632 2.710 3.111 3.615 + 110ALA CB 1633 2.884 3.140 3.521 + 110ALA HB1 1634 2.906 3.043 3.509 + 110ALA HB2 1635 2.836 3.174 3.441 + 110ALA HB3 1636 2.968 3.192 3.535 + 110ALA C 1637 2.848 3.086 3.768 + 110ALA O 1638 2.818 2.967 3.784 + 111TRP N 1639 2.910 3.160 3.856 + 111TRP H 1640 2.929 3.256 3.833 + 111TRP CA 1641 2.953 3.112 3.987 + 111TRP HA 1642 3.009 3.031 3.967 + 111TRP CB 1643 3.047 3.207 4.060 + 111TRP HB1 1644 3.130 3.220 4.006 + 111TRP HB2 1645 3.001 3.295 4.073 + 111TRP CG 1646 3.084 3.152 4.192 + 111TRP CD1 1647 3.184 3.060 4.216 + 111TRP HD1 1648 3.247 3.025 4.146 + 111TRP CD2 1649 3.018 3.171 4.317 + 111TRP NE1 1650 3.183 3.021 4.348 + 111TRP HE1 1651 3.248 2.958 4.391 + 111TRP CE2 1652 3.078 3.084 4.410 + 111TRP CE3 1653 2.916 3.258 4.358 + 111TRP HE3 1654 2.871 3.318 4.292 + 111TRP CZ2 1655 3.047 3.090 4.545 + 111TRP HZ2 1656 3.099 3.038 4.613 + 111TRP CZ3 1657 2.880 3.257 4.491 + 111TRP HZ3 1658 2.807 3.319 4.522 + 111TRP CH2 1659 2.942 3.173 4.583 + 111TRP HH2 1660 2.911 3.172 4.678 + 111TRP C 1661 2.832 3.070 4.072 + 111TRP O 1662 2.826 2.961 4.131 + 112ARG N 1663 2.742 3.166 4.090 + 112ARG H 1664 2.760 3.256 4.052 + 112ARG CA 1665 2.617 3.145 4.162 + 112ARG HA 1666 2.648 3.135 4.257 + 112ARG CB 1667 2.519 3.261 4.161 + 112ARG HB1 1668 2.471 3.255 4.074 + 112ARG HB2 1669 2.455 3.243 4.236 + 112ARG CG 1670 2.557 3.406 4.176 + 112ARG HG1 1671 2.609 3.418 4.261 + 112ARG HG2 1672 2.614 3.433 4.098 + 112ARG CD 1673 2.435 3.492 4.180 + 112ARG HD1 1674 2.366 3.447 4.237 + 112ARG HD2 1675 2.458 3.580 4.221 + 112ARG NE 1676 2.376 3.517 4.051 + 112ARG HE 1677 2.328 3.440 4.008 + 112ARG CZ 1678 2.377 3.632 3.981 + 112ARG NH1 1679 2.458 3.734 4.005 + 112ARG HH11 1680 2.524 3.729 4.080 + 112ARG HH12 1681 2.452 3.816 3.949 + 112ARG NH2 1682 2.270 3.663 3.907 + 112ARG HH21 1683 2.191 3.601 3.904 + 112ARG HH22 1684 2.269 3.748 3.854 + 112ARG C 1685 2.545 3.021 4.106 + 112ARG O 1686 2.498 2.941 4.189 + 113ASN N 1687 2.529 3.014 3.974 + 113ASN H 1688 2.574 3.081 3.915 + 113ASN CA 1689 2.444 2.908 3.916 + 113ASN HA 1690 2.364 2.909 3.975 + 113ASN CB 1691 2.395 2.940 3.775 + 113ASN HB1 1692 2.474 2.961 3.718 + 113ASN HB2 1693 2.348 2.859 3.740 + 113ASN CG 1694 2.298 3.058 3.769 + 113ASN OD1 1695 2.243 3.096 3.873 + 113ASN ND2 1696 2.282 3.118 3.651 + 113ASN HD21 1697 2.332 3.084 3.571 + 113ASN HD22 1698 2.220 3.195 3.643 + 113ASN C 1699 2.509 2.770 3.926 + 113ASN O 1700 2.443 2.667 3.948 + 114ARG N 1701 2.638 2.766 3.902 + 114ARG H 1702 2.689 2.852 3.907 + 114ARG CA 1703 2.714 2.646 3.871 + 114ARG HA 1704 2.647 2.573 3.888 + 114ARG CB 1705 2.760 2.653 3.725 + 114ARG HB1 1706 2.796 2.744 3.704 + 114ARG HB2 1707 2.832 2.585 3.708 + 114ARG CG 1708 2.638 2.623 3.637 + 114ARG HG1 1709 2.592 2.541 3.670 + 114ARG HG2 1710 2.574 2.700 3.642 + 114ARG CD 1711 2.671 2.602 3.494 + 114ARG HD1 1712 2.745 2.535 3.486 + 114ARG HD2 1713 2.591 2.568 3.445 + 114ARG NE 1714 2.713 2.730 3.437 + 114ARG HE 1715 2.770 2.790 3.493 + 114ARG CZ 1716 2.681 2.770 3.313 + 114ARG NH1 1717 2.636 2.685 3.221 + 114ARG HH11 1718 2.626 2.588 3.244 + 114ARG HH12 1719 2.612 2.717 3.130 + 114ARG NH2 1720 2.671 2.901 3.287 + 114ARG HH21 1721 2.689 2.968 3.360 + 114ARG HH22 1722 2.647 2.932 3.196 + 114ARG C 1723 2.824 2.606 3.966 + 114ARG O 1724 2.849 2.484 3.977 + 115CYS N 1725 2.872 2.699 4.044 + 115CYS H 1726 2.835 2.792 4.041 + 115CYS CA 1727 2.982 2.666 4.138 + 115CYS HA 1728 3.010 2.572 4.119 + 115CYS CB 1729 3.097 2.764 4.110 + 115CYS HB1 1730 3.061 2.853 4.136 + 115CYS HB2 1731 3.170 2.737 4.173 + 115CYS SG 1732 3.154 2.763 3.941 + 115CYS C 1733 2.943 2.655 4.283 + 115CYS O 1734 2.995 2.574 4.361 + 116LYS N 1735 2.869 2.754 4.329 + 116LYS H 1736 2.837 2.822 4.264 + 116LYS CA 1737 2.831 2.771 4.470 + 116LYS HA 1738 2.913 2.781 4.527 + 116LYS CB 1739 2.747 2.898 4.480 + 116LYS HB1 1740 2.805 2.977 4.458 + 116LYS HB2 1741 2.672 2.893 4.414 + 116LYS CG 1742 2.691 2.913 4.622 + 116LYS HG1 1743 2.661 2.824 4.655 + 116LYS HG2 1744 2.763 2.948 4.682 + 116LYS CD 1745 2.572 3.010 4.622 + 116LYS HD1 1746 2.586 3.080 4.552 + 116LYS HD2 1747 2.488 2.960 4.604 + 116LYS CE 1748 2.564 3.077 4.759 + 116LYS HE1 1749 2.560 3.006 4.830 + 116LYS HE2 1750 2.645 3.134 4.773 + 116LYS NZ 1751 2.443 3.163 4.772 + 116LYS HZ1 1752 2.442 3.205 4.863 + 116LYS HZ2 1753 2.446 3.235 4.702 + 116LYS HZ3 1754 2.361 3.108 4.759 + 116LYS C 1755 2.761 2.644 4.519 + 116LYS O 1756 2.680 2.585 4.446 + 117GLY N 1757 2.813 2.594 4.631 + 117GLY H 1758 2.893 2.637 4.672 + 117GLY CA 1759 2.754 2.475 4.694 + 117GLY HA1 1760 2.776 2.479 4.791 + 117GLY HA2 1761 2.655 2.481 4.682 + 117GLY C 1762 2.800 2.340 4.640 + 117GLY O 1763 2.748 2.235 4.683 + 118THR N 1764 2.887 2.342 4.541 + 118THR H 1765 2.915 2.431 4.503 + 118THR CA 1766 2.945 2.220 4.484 + 118THR HA 1767 2.887 2.144 4.515 + 118THR CB 1768 2.942 2.219 4.327 + 118THR HB 1769 2.955 2.128 4.286 + 118THR OG1 1770 3.054 2.302 4.283 + 118THR HG1 1771 3.056 2.305 4.183 + 118THR CG2 1772 2.808 2.272 4.274 + 118THR HG21 1773 2.808 2.271 4.174 + 118THR HG22 1774 2.733 2.215 4.308 + 118THR HG23 1775 2.794 2.366 4.306 + 118THR C 1776 3.085 2.200 4.543 + 118THR O 1777 3.130 2.274 4.632 + 119ASP N 1778 3.137 2.083 4.510 + 119ASP H 1779 3.080 2.018 4.460 + 119ASP CA 1780 3.275 2.045 4.543 + 119ASP HA 1781 3.294 2.075 4.636 + 119ASP CB 1782 3.291 1.893 4.541 + 119ASP HB1 1783 3.227 1.853 4.606 + 119ASP HB2 1784 3.272 1.859 4.449 + 119ASP CG 1785 3.433 1.852 4.579 + 119ASP OD1 1786 3.503 1.925 4.650 + 119ASP OD2 1787 3.470 1.737 4.547 + 119ASP C 1788 3.369 2.116 4.445 + 119ASP O 1789 3.416 2.057 4.345 + 120VAL N 1790 3.397 2.241 4.476 + 120VAL H 1791 3.354 2.280 4.558 + 120VAL CA 1792 3.487 2.326 4.398 + 120VAL HA 1793 3.454 2.308 4.305 + 120VAL CB 1794 3.470 2.475 4.430 + 120VAL HB 1795 3.538 2.527 4.377 + 120VAL CG1 1796 3.334 2.527 4.385 + 120VAL HG11 1797 3.326 2.625 4.408 + 120VAL HG12 1798 3.324 2.515 4.287 + 120VAL HG13 1799 3.261 2.477 4.432 + 120VAL CG2 1800 3.507 2.510 4.572 + 120VAL HG21 1801 3.494 2.608 4.587 + 120VAL HG22 1802 3.448 2.459 4.635 + 120VAL HG23 1803 3.602 2.486 4.589 + 120VAL C 1804 3.632 2.282 4.397 + 120VAL O 1805 3.708 2.322 4.308 + 121GLN N 1806 3.668 2.205 4.498 + 121GLN H 1807 3.603 2.190 4.572 + 121GLN CA 1808 3.800 2.140 4.506 + 121GLN HA 1809 3.869 2.213 4.501 + 121GLN CB 1810 3.807 2.067 4.640 + 121GLN HB1 1811 3.754 2.117 4.709 + 121GLN HB2 1812 3.770 1.974 4.630 + 121GLN CG 1813 3.951 2.058 4.684 + 121GLN HG1 1814 3.993 1.977 4.643 + 121GLN HG2 1815 4.000 2.140 4.653 + 121GLN CD 1816 3.960 2.050 4.834 + 121GLN OE1 1817 4.035 2.125 4.895 + 121GLN NE2 1818 3.886 1.949 4.882 + 121GLN HE21 1819 3.835 1.891 4.819 + 121GLN HE22 1820 3.883 1.932 4.981 + 121GLN C 1821 3.830 2.048 4.388 + 121GLN O 1822 3.946 2.029 4.349 + 122ALA N 1823 3.728 1.989 4.325 + 122ALA H 1824 3.638 1.995 4.368 + 122ALA CA 1825 3.737 1.917 4.198 + 122ALA HA 1826 3.786 1.833 4.223 + 122ALA CB 1827 3.598 1.886 4.145 + 122ALA HB1 1828 3.605 1.837 4.059 + 122ALA HB2 1829 3.549 1.830 4.212 + 122ALA HB3 1830 3.548 1.972 4.131 + 122ALA C 1831 3.817 1.991 4.090 + 122ALA O 1832 3.901 1.933 4.019 + 123TRP N 1833 3.800 2.124 4.091 + 123TRP H 1834 3.739 2.164 4.159 + 123TRP CA 1835 3.868 2.212 3.995 + 123TRP HA 1836 3.856 2.168 3.906 + 123TRP CB 1837 3.801 2.349 4.002 + 123TRP HB1 1838 3.799 2.382 4.096 + 123TRP HB2 1839 3.850 2.414 3.944 + 123TRP CG 1840 3.660 2.335 3.952 + 123TRP CD1 1841 3.546 2.323 4.026 + 123TRP HD1 1842 3.543 2.324 4.126 + 123TRP CD2 1843 3.622 2.317 3.815 + 123TRP NE1 1844 3.438 2.308 3.944 + 123TRP HE1 1845 3.343 2.303 3.975 + 123TRP CE2 1846 3.481 2.301 3.815 + 123TRP CE3 1847 3.693 2.309 3.695 + 123TRP HE3 1848 3.793 2.313 3.694 + 123TRP CZ2 1849 3.409 2.280 3.698 + 123TRP HZ2 1850 3.310 2.270 3.699 + 123TRP CZ3 1851 3.620 2.295 3.578 + 123TRP HZ3 1852 3.668 2.299 3.491 + 123TRP CH2 1853 3.481 2.275 3.580 + 123TRP HH2 1854 3.434 2.256 3.494 + 123TRP C 1855 4.020 2.220 4.006 + 123TRP O 1856 4.089 2.256 3.908 + 124ILE N 1857 4.072 2.189 4.122 + 124ILE H 1858 4.011 2.163 4.197 + 124ILE CA 1859 4.217 2.191 4.147 + 124ILE HA 1860 4.255 2.213 4.057 + 124ILE CB 1861 4.248 2.302 4.253 + 124ILE HB 1862 4.347 2.312 4.266 + 124ILE CG1 1863 4.194 2.260 4.390 + 124ILE HG11 1864 4.101 2.297 4.398 + 124ILE HG12 1865 4.190 2.160 4.392 + 124ILE CG2 1866 4.200 2.442 4.206 + 124ILE HG21 1867 4.222 2.511 4.276 + 124ILE HG22 1868 4.247 2.466 4.120 + 124ILE HG23 1869 4.102 2.440 4.191 + 124ILE CD 1870 4.271 2.306 4.516 + 124ILE HD1 1871 4.225 2.272 4.598 + 124ILE HD2 1872 4.364 2.269 4.513 + 124ILE HD3 1873 4.274 2.406 4.519 + 124ILE C 1874 4.284 2.058 4.169 + 124ILE O 1875 4.408 2.051 4.180 + 125ARG N 1876 4.206 1.952 4.180 + 125ARG H 1877 4.107 1.965 4.175 + 125ARG CA 1878 4.257 1.815 4.199 + 125ARG HA 1879 4.320 1.818 4.277 + 125ARG CB 1880 4.146 1.717 4.232 + 125ARG HB1 1881 4.065 1.741 4.178 + 125ARG HB2 1882 4.176 1.625 4.208 + 125ARG CG 1883 4.110 1.722 4.382 + 125ARG HG1 1884 4.193 1.720 4.437 + 125ARG HG2 1885 4.058 1.805 4.402 + 125ARG CD 1886 4.026 1.601 4.415 + 125ARG HD1 1887 3.979 1.568 4.333 + 125ARG HD2 1888 4.083 1.529 4.453 + 125ARG NE 1889 3.926 1.637 4.514 + 125ARG HE 1890 3.961 1.646 4.607 + 125ARG CZ 1891 3.796 1.661 4.500 + 125ARG NH1 1892 3.731 1.631 4.388 + 125ARG HH11 1893 3.781 1.589 4.311 + 125ARG HH12 1894 3.634 1.650 4.380 + 125ARG NH2 1895 3.737 1.717 4.606 + 125ARG HH21 1896 3.791 1.737 4.688 + 125ARG HH22 1897 3.639 1.738 4.604 + 125ARG C 1898 4.329 1.773 4.071 + 125ARG O 1899 4.282 1.796 3.958 + 126GLY N 1900 4.448 1.719 4.091 + 126GLY H 1901 4.484 1.712 4.184 + 126GLY CA 1902 4.527 1.668 3.977 + 126GLY HA1 1903 4.572 1.583 4.005 + 126GLY HA2 1904 4.465 1.649 3.901 + 126GLY C 1905 4.631 1.769 3.933 + 126GLY O 1906 4.720 1.735 3.852 + 127CYS N 1907 4.632 1.884 3.997 + 127CYS H 1908 4.567 1.897 4.072 + 127CYS CA 1909 4.721 1.995 3.963 + 127CYS HA 1910 4.756 1.979 3.871 + 127CYS CB 1911 4.643 2.125 3.966 + 127CYS HB1 1912 4.619 2.133 4.063 + 127CYS HB2 1913 4.713 2.193 3.944 + 127CYS SG 1914 4.499 2.144 3.861 + 127CYS C 1915 4.840 2.000 4.060 + 127CYS O 1916 4.819 1.989 4.181 + 128ARG N 1917 4.957 2.031 4.006 + 128ARG H 1918 4.964 2.037 3.907 + 128ARG CA 1919 5.075 2.058 4.089 + 128ARG HA 1920 5.064 2.009 4.175 + 128ARG CB 1921 5.203 1.992 4.038 + 128ARG HB1 1922 5.198 1.987 3.938 + 128ARG HB2 1923 5.281 2.049 4.065 + 128ARG CG 1924 5.221 1.851 4.095 + 128ARG HG1 1925 5.132 1.805 4.101 + 128ARG HG2 1926 5.282 1.798 4.035 + 128ARG CD 1927 5.281 1.853 4.232 + 128ARG HD1 1928 5.233 1.921 4.288 + 128ARG HD2 1929 5.272 1.763 4.274 + 128ARG NE 1930 5.423 1.888 4.231 + 128ARG HE 1931 5.481 1.830 4.174 + 128ARG CZ 1932 5.484 1.988 4.295 + 128ARG NH1 1933 5.422 2.069 4.382 + 128ARG HH11 1934 5.325 2.056 4.401 + 128ARG HH12 1935 5.473 2.142 4.428 + 128ARG NH2 1936 5.611 2.017 4.264 + 128ARG HH21 1937 5.659 1.965 4.194 + 128ARG HH22 1938 5.658 2.092 4.312 + 128ARG C 1939 5.080 2.206 4.125 + 128ARG O 1940 5.096 2.291 4.036 + 129LEU N 1941 5.027 2.233 4.244 + 129LEU H 1942 4.999 2.157 4.302 + 129LEU CA 1943 5.007 2.370 4.294 + 129LEU HA 1944 5.026 2.434 4.219 + 129LEU CB 1945 4.862 2.396 4.332 + 129LEU HB1 1946 4.823 2.308 4.360 + 129LEU HB2 1947 4.861 2.458 4.409 + 129LEU CG 1948 4.767 2.454 4.229 + 129LEU HG 1949 4.768 2.553 4.239 + 129LEU CD1 1950 4.809 2.428 4.086 + 129LEU HD11 1951 4.743 2.469 4.024 + 129LEU HD12 1952 4.899 2.468 4.070 + 129LEU HD13 1953 4.814 2.329 4.070 + 129LEU CD2 1954 4.629 2.394 4.256 + 129LEU HD21 1955 4.564 2.431 4.189 + 129LEU HD22 1956 4.633 2.295 4.247 + 129LEU HD23 1957 4.600 2.419 4.348 + 129LEU C 1958 5.110 2.400 4.404 + 129LEU O1 1959 5.071 2.390 4.523 + 129LEU O2 1960 5.221 2.430 4.358 + 130SOL OW 1961 3.241 5.168 3.001 + 130SOL HW1 1962 3.323 5.168 3.059 + 130SOL HW2 1963 3.160 5.168 3.059 + 131SOL OW 1964 4.097 3.804 3.062 + 131SOL HW1 1965 4.179 3.804 3.120 + 131SOL HW2 1966 4.097 3.885 3.005 + 132SOL OW 1967 3.923 2.496 4.646 + 132SOL HW1 1968 4.005 2.496 4.703 + 132SOL HW2 1969 3.923 2.414 4.588 + 133SOL OW 1970 3.136 5.395 2.850 + 133SOL HW1 1971 3.055 5.395 2.908 + 133SOL HW2 1972 3.136 5.477 2.793 + 134SOL OW 1973 3.822 3.924 3.300 + 134SOL HW1 1974 3.740 3.924 3.358 + 134SOL HW2 1975 3.822 3.842 3.242 + 135SOL OW 1976 3.844 4.938 2.618 + 135SOL HW1 1977 3.844 5.020 2.560 + 135SOL HW2 1978 3.844 4.856 2.560 + 136SOL OW 1979 2.979 4.793 2.559 + 136SOL HW1 1980 3.060 4.793 2.617 + 136SOL HW2 1981 2.897 4.793 2.617 + 137SOL OW 1982 5.030 2.947 3.529 + 137SOL HW1 1983 5.111 2.947 3.587 + 137SOL HW2 1984 5.030 3.029 3.471 + 138SOL OW 1985 4.368 4.068 3.263 + 138SOL HW1 1986 4.449 4.068 3.321 + 138SOL HW2 1987 4.368 3.986 3.205 + 139SOL OW 1988 3.585 2.892 5.017 + 139SOL HW1 1989 3.503 2.892 5.074 + 139SOL HW2 1990 3.585 2.973 4.959 + 140SOL OW 1991 4.111 2.267 3.085 + 140SOL HW1 1992 4.029 2.267 3.143 + 140SOL HW2 1993 4.111 2.185 3.028 + 141SOL OW 1994 3.245 5.166 3.430 + 141SOL HW1 1995 3.245 5.248 3.372 + 141SOL HW2 1996 3.245 5.084 3.372 + 142SOL OW 1997 3.037 5.714 2.563 + 142SOL HW1 1998 3.119 5.714 2.621 + 142SOL HW2 1999 2.955 5.714 2.621 + 143SOL OW 2000 4.347 3.820 3.093 + 143SOL HW1 2001 4.429 3.820 3.151 + 143SOL HW2 2002 4.347 3.901 3.035 + 144SOL OW 2003 2.540 4.576 3.314 + 144SOL HW1 2004 2.622 4.576 3.372 + 144SOL HW2 2005 2.540 4.494 3.257 + 145SOL OW 2006 3.035 4.155 4.562 + 145SOL HW1 2007 2.954 4.155 4.619 + 145SOL HW2 2008 3.035 4.236 4.504 + 146SOL OW 2009 5.003 2.416 3.666 + 146SOL HW1 2010 4.921 2.416 3.724 + 146SOL HW2 2011 5.003 2.334 3.608 + 147SOL OW 2012 4.177 4.731 3.923 + 147SOL HW1 2013 4.177 4.812 3.865 + 147SOL HW2 2014 4.177 4.649 3.865 + 148SOL OW 2015 5.863 2.058 4.301 + 148SOL HW1 2016 5.944 2.058 4.359 + 148SOL HW2 2017 5.781 2.058 4.359 + 149SOL OW 2018 2.343 4.652 2.333 + 149SOL HW1 2019 2.425 4.652 2.391 + 149SOL HW2 2020 2.343 4.734 2.275 + 150SOL OW 2021 3.191 2.246 4.071 + 150SOL HW1 2022 3.273 2.246 4.129 + 150SOL HW2 2023 3.191 2.164 4.014 + 151SOL OW 2024 2.499 3.011 3.447 + 151SOL HW1 2025 2.418 3.011 3.505 + 151SOL HW2 2026 2.499 3.093 3.389 + 152SOL OW 2027 2.111 3.321 3.971 + 152SOL HW1 2028 2.029 3.321 4.029 + 152SOL HW2 2029 2.111 3.239 3.914 + 153SOL OW 2030 2.466 5.054 3.086 + 153SOL HW1 2031 2.466 5.136 3.028 + 153SOL HW2 2032 2.466 4.973 3.028 + 154SOL OW 2033 1.963 3.585 4.010 + 154SOL HW1 2034 2.045 3.585 4.068 + 154SOL HW2 2035 1.882 3.585 4.068 + 155SOL OW 2036 5.305 2.960 3.952 + 155SOL HW1 2037 5.387 2.960 4.010 + 155SOL HW2 2038 5.305 3.041 3.894 + 156SOL OW 2039 4.101 2.470 2.856 + 156SOL HW1 2040 4.183 2.470 2.914 + 156SOL HW2 2041 4.101 2.388 2.798 + 157SOL OW 2042 4.540 3.123 5.184 + 157SOL HW1 2043 4.459 3.123 5.242 + 157SOL HW2 2044 4.540 3.205 5.127 + 158SOL OW 2045 4.692 4.212 3.298 + 158SOL HW1 2046 4.610 4.212 3.356 + 158SOL HW2 2047 4.692 4.131 3.241 + 159SOL OW 2048 3.969 5.436 3.038 + 159SOL HW1 2049 3.969 5.518 2.980 + 159SOL HW2 2050 3.969 5.354 2.980 + 160SOL OW 2051 3.290 5.599 2.902 + 160SOL HW1 2052 3.372 5.599 2.959 + 160SOL HW2 2053 3.209 5.599 2.959 + 161SOL OW 2054 4.281 4.587 3.730 + 161SOL HW1 2055 4.363 4.587 3.787 + 161SOL HW2 2056 4.281 4.669 3.672 + 162SOL OW 2057 3.859 5.235 2.707 + 162SOL HW1 2058 3.941 5.235 2.765 + 162SOL HW2 2059 3.859 5.153 2.649 + 163SOL OW 2060 3.254 1.961 4.108 + 163SOL HW1 2061 3.173 1.961 4.165 + 163SOL HW2 2062 3.254 2.043 4.050 + 164SOL OW 2063 4.049 5.398 3.249 + 164SOL HW1 2064 3.967 5.398 3.306 + 164SOL HW2 2065 4.049 5.317 3.191 + 165SOL OW 2066 3.086 4.116 2.166 + 165SOL HW1 2067 3.086 4.197 2.108 + 165SOL HW2 2068 3.086 4.034 2.108 + 166SOL OW 2069 4.674 3.253 4.645 + 166SOL HW1 2070 4.756 3.253 4.703 + 166SOL HW2 2071 4.593 3.253 4.703 + 167SOL OW 2072 5.132 2.910 4.183 + 167SOL HW1 2073 5.213 2.910 4.241 + 167SOL HW2 2074 5.132 2.992 4.126 + 168SOL OW 2075 3.232 5.136 3.231 + 168SOL HW1 2076 3.314 5.136 3.289 + 168SOL HW2 2077 3.232 5.054 3.173 + 169SOL OW 2078 3.196 4.084 4.979 + 169SOL HW1 2079 3.115 4.084 5.037 + 169SOL HW2 2080 3.196 4.166 4.922 + 170SOL OW 2081 3.976 1.941 3.316 + 170SOL HW1 2082 3.894 1.941 3.373 + 170SOL HW2 2083 3.976 1.860 3.258 + 171SOL OW 2084 5.195 2.628 4.166 + 171SOL HW1 2085 5.195 2.709 4.108 + 171SOL HW2 2086 5.195 2.546 4.108 + 172SOL OW 2087 4.591 2.957 2.358 + 172SOL HW1 2088 4.672 2.957 2.415 + 172SOL HW2 2089 4.509 2.957 2.415 + 173SOL OW 2090 4.439 3.747 2.509 + 173SOL HW1 2091 4.521 3.747 2.567 + 173SOL HW2 2092 4.439 3.829 2.452 + 174SOL OW 2093 4.641 4.416 3.088 + 174SOL HW1 2094 4.722 4.416 3.146 + 174SOL HW2 2095 4.641 4.334 3.031 + 175SOL OW 2096 4.630 2.021 4.413 + 175SOL HW1 2097 4.548 2.021 4.470 + 175SOL HW2 2098 4.630 2.103 4.355 + 176SOL OW 2099 1.829 4.833 2.512 + 176SOL HW1 2100 1.748 4.833 2.570 + 176SOL HW2 2101 1.829 4.751 2.455 + 177SOL OW 2102 4.895 3.538 3.401 + 177SOL HW1 2103 4.895 3.620 3.344 + 177SOL HW2 2104 4.895 3.456 3.344 + 178SOL OW 2105 3.111 4.189 3.613 + 178SOL HW1 2106 3.192 4.189 3.670 + 178SOL HW2 2107 3.029 4.189 3.670 + 179SOL OW 2108 3.122 2.743 4.667 + 179SOL HW1 2109 3.204 2.743 4.725 + 179SOL HW2 2110 3.122 2.825 4.609 + 180SOL OW 2111 4.971 2.084 3.696 + 180SOL HW1 2112 5.053 2.084 3.754 + 180SOL HW2 2113 4.971 2.003 3.638 + 181SOL OW 2114 2.148 2.689 4.077 + 181SOL HW1 2115 2.066 2.689 4.134 + 181SOL HW2 2116 2.148 2.770 4.019 + 182SOL OW 2117 2.935 4.024 3.432 + 182SOL HW1 2118 2.854 4.024 3.489 + 182SOL HW2 2119 2.935 3.942 3.374 + 183SOL OW 2120 3.177 2.708 3.000 + 183SOL HW1 2121 3.177 2.790 2.942 + 183SOL HW2 2122 3.177 2.627 2.942 + 184SOL OW 2123 3.212 4.343 5.179 + 184SOL HW1 2124 3.293 4.343 5.237 + 184SOL HW2 2125 3.130 4.343 5.237 + 185SOL OW 2126 3.165 5.031 4.492 + 185SOL HW1 2127 3.247 5.031 4.549 + 185SOL HW2 2128 3.165 5.113 4.434 + 186SOL OW 2129 4.295 4.473 4.351 + 186SOL HW1 2130 4.376 4.473 4.408 + 186SOL HW2 2131 4.295 4.392 4.293 + 187SOL OW 2132 2.855 3.704 3.525 + 187SOL HW1 2133 2.774 3.704 3.583 + 187SOL HW2 2134 2.855 3.786 3.467 + 188SOL OW 2135 2.377 2.729 4.393 + 188SOL HW1 2136 2.295 2.729 4.451 + 188SOL HW2 2137 2.377 2.648 4.335 + 189SOL OW 2138 2.809 3.964 2.202 + 189SOL HW1 2139 2.809 4.046 2.145 + 189SOL HW2 2140 2.809 3.883 2.145 + 190SOL OW 2141 2.628 5.068 2.422 + 190SOL HW1 2142 2.710 5.068 2.479 + 190SOL HW2 2143 2.547 5.068 2.479 + 191SOL OW 2144 2.518 2.612 4.225 + 191SOL HW1 2145 2.599 2.612 4.282 + 191SOL HW2 2146 2.518 2.694 4.167 + 192SOL OW 2147 2.633 5.797 2.959 + 192SOL HW1 2148 2.714 5.797 3.017 + 192SOL HW2 2149 2.633 5.715 2.901 + 193SOL OW 2150 2.397 4.292 3.243 + 193SOL HW1 2151 2.316 4.292 3.301 + 193SOL HW2 2152 2.397 4.374 3.185 + 194SOL OW 2153 3.718 5.639 3.352 + 194SOL HW1 2154 3.636 5.639 3.410 + 194SOL HW2 2155 3.718 5.558 3.294 + 195SOL OW 2156 3.846 2.548 2.756 + 195SOL HW1 2157 3.846 2.630 2.699 + 195SOL HW2 2158 3.846 2.467 2.699 + 196SOL OW 2159 3.259 5.643 3.928 + 196SOL HW1 2160 3.341 5.643 3.986 + 196SOL HW2 2161 3.178 5.643 3.986 + 197SOL OW 2162 4.955 3.380 3.031 + 197SOL HW1 2163 5.037 3.380 3.089 + 197SOL HW2 2164 4.955 3.462 2.973 + 198SOL OW 2165 2.145 4.348 3.044 + 198SOL HW1 2166 2.227 4.348 3.102 + 198SOL HW2 2167 2.145 4.266 2.987 + 199SOL OW 2168 2.566 2.521 3.084 + 199SOL HW1 2169 2.485 2.521 3.142 + 199SOL HW2 2170 2.566 2.603 3.026 + 200SOL OW 2171 3.651 4.968 2.381 + 200SOL HW1 2172 3.570 4.968 2.439 + 200SOL HW2 2173 3.651 4.886 2.323 + 201SOL OW 2174 3.487 4.759 4.823 + 201SOL HW1 2175 3.487 4.841 4.766 + 201SOL HW2 2176 3.487 4.678 4.766 + 202SOL OW 2177 3.377 3.680 5.273 + 202SOL HW1 2178 3.459 3.680 5.331 + 202SOL HW2 2179 3.295 3.680 5.331 + 203SOL OW 2180 2.156 3.283 4.168 + 203SOL HW1 2181 2.238 3.283 4.225 + 203SOL HW2 2182 2.156 3.365 4.110 + 204SOL OW 2183 2.867 3.537 3.182 + 204SOL HW1 2184 2.948 3.537 3.240 + 204SOL HW2 2185 2.867 3.455 3.124 + 205SOL OW 2186 3.608 4.758 2.431 + 205SOL HW1 2187 3.526 4.758 2.489 + 205SOL HW2 2188 3.608 4.839 2.373 + 206SOL OW 2189 4.624 2.125 4.667 + 206SOL HW1 2190 4.542 2.125 4.725 + 206SOL HW2 2191 4.624 2.044 4.609 + 207SOL OW 2192 5.274 3.546 4.471 + 207SOL HW1 2193 5.274 3.628 4.413 + 207SOL HW2 2194 5.274 3.465 4.413 + 208SOL OW 2195 0.230 0.628 0.113 + 208SOL HW1 2196 0.137 0.626 0.150 + 208SOL HW2 2197 0.231 0.589 0.021 + 209SOL OW 2198 0.225 0.275 0.996 + 209SOL HW1 2199 0.260 0.258 1.088 + 209SOL HW2 2200 0.137 0.230 0.984 + 210SOL OW 2201 0.019 0.368 0.647 + 210SOL HW1 2202 -0.063 0.411 0.686 + 210SOL HW2 2203 -0.009 0.295 0.584 + 211SOL OW 2204 0.569 1.275 1.165 + 211SOL HW1 2205 0.476 1.268 1.128 + 211SOL HW2 2206 0.580 1.364 1.209 + 212SOL OW 2207 1.555 1.511 0.703 + 212SOL HW1 2208 1.498 1.495 0.784 + 212SOL HW2 2209 1.496 1.521 0.623 + 213SOL OW 2210 1.135 0.703 0.717 + 213SOL HW1 2211 1.192 0.781 0.692 + 213SOL HW2 2212 1.075 0.729 0.793 + 214SOL OW 2213 1.755 0.607 0.231 + 214SOL HW1 2214 1.743 0.594 0.132 + 214SOL HW2 2215 1.725 0.526 0.280 + 215SOL OW 2216 0.768 1.144 1.023 + 215SOL HW1 2217 0.690 1.161 1.083 + 215SOL HW2 2218 0.802 1.231 0.987 + 216SOL OW 2219 0.850 0.798 1.823 + 216SOL HW1 2220 0.846 0.874 1.888 + 216SOL HW2 2221 0.872 0.834 1.732 + 217SOL OW 2222 0.685 1.012 0.665 + 217SOL HW1 2223 0.754 0.996 0.735 + 217SOL HW2 2224 0.612 1.069 0.703 + 218SOL OW 2225 0.686 1.161 1.803 + 218SOL HW1 2226 0.746 1.240 1.817 + 218SOL HW2 2227 0.600 1.192 1.762 + 219SOL OW 2228 0.335 1.435 1.061 + 219SOL HW1 2229 0.257 1.404 1.008 + 219SOL HW2 2230 0.393 1.493 1.004 + 220SOL OW 2231 1.460 1.505 1.339 + 220SOL HW1 2232 1.484 1.599 1.365 + 220SOL HW2 2233 1.444 1.451 1.421 + 221SOL OW 2234 0.438 0.392 1.499 + 221SOL HW1 2235 0.520 0.336 1.508 + 221SOL HW2 2236 0.357 0.334 1.503 + 222SOL OW 2237 1.603 0.447 0.737 + 222SOL HW1 2238 1.529 0.493 0.687 + 222SOL HW2 2239 1.654 0.515 0.790 + 223SOL OW 2240 0.231 1.713 0.483 + 223SOL HW1 2241 0.265 1.790 0.537 + 223SOL HW2 2242 0.275 1.713 0.393 + 224SOL OW 2243 1.127 1.341 1.690 + 224SOL HW1 2244 1.174 1.341 1.778 + 224SOL HW2 2245 1.079 1.254 1.679 + 225SOL OW 2246 0.230 1.434 0.538 + 225SOL HW1 2247 0.204 1.530 0.538 + 225SOL HW2 2248 0.159 1.380 0.583 + 226SOL OW 2249 0.240 1.091 0.886 + 226SOL HW1 2250 0.254 1.007 0.938 + 226SOL HW2 2251 0.185 1.155 0.941 + 227SOL OW 2252 0.620 1.786 1.439 + 227SOL HW1 2253 0.528 1.769 1.474 + 227SOL HW2 2254 0.648 1.878 1.465 + 228SOL OW 2255 0.606 0.964 0.123 + 228SOL HW1 2256 0.613 1.048 0.069 + 228SOL HW2 2257 0.652 0.977 0.211 + 229SOL OW 2258 1.594 0.114 1.480 + 229SOL HW1 2259 1.576 0.181 1.408 + 229SOL HW2 2260 1.591 0.160 1.569 + 230SOL OW 2261 0.122 0.643 0.563 + 230SOL HW1 2262 0.077 0.555 0.580 + 230SOL HW2 2263 0.121 0.697 0.647 + 231SOL OW 2264 1.842 1.767 0.359 + 231SOL HW1 2265 1.896 1.738 0.439 + 231SOL HW2 2266 1.872 1.857 0.330 + 232SOL OW 2267 0.027 1.596 0.117 + 232SOL HW1 2268 0.008 1.500 0.138 + 232SOL HW2 2269 -0.006 1.654 0.192 + 233SOL OW 2270 1.689 0.922 0.612 + 233SOL HW1 2271 1.784 0.893 0.620 + 233SOL HW2 2272 1.681 0.987 0.537 + 234SOL OW 2273 1.641 1.108 0.432 + 234SOL HW1 2274 1.727 1.110 0.380 + 234SOL HW2 2275 1.655 1.155 0.520 + 235SOL OW 2276 0.113 0.737 1.597 + 235SOL HW1 2277 0.201 0.724 1.642 + 235SOL HW2 2278 0.100 0.834 1.575 + 236SOL OW 2279 0.613 1.365 0.726 + 236SOL HW1 2280 0.564 1.278 0.735 + 236SOL HW2 2281 0.590 1.408 0.639 + 237SOL OW 2282 1.293 1.228 1.423 + 237SOL HW1 2283 1.330 1.155 1.365 + 237SOL HW2 2284 1.345 1.233 1.508 + 238SOL OW 2285 0.809 0.004 0.502 + 238SOL HW1 2286 0.849 0.095 0.493 + 238SOL HW2 2287 0.709 0.012 0.508 + 239SOL OW 2288 0.197 0.976 1.264 + 239SOL HW1 2289 0.286 0.931 1.250 + 239SOL HW2 2290 0.124 0.911 1.245 + 240SOL OW 2291 1.525 0.999 0.190 + 240SOL HW1 2292 1.462 0.923 0.203 + 240SOL HW2 2293 1.573 1.017 0.276 + 241SOL OW 2294 1.187 1.792 1.616 + 241SOL HW1 2295 1.211 1.852 1.540 + 241SOL HW2 2296 1.194 1.697 1.586 + 242SOL OW 2297 0.317 0.251 1.801 + 242SOL HW1 2298 0.388 0.322 1.807 + 242SOL HW2 2299 0.229 0.290 1.829 + 243SOL OW 2300 1.466 1.417 0.953 + 243SOL HW1 2301 1.407 1.423 1.033 + 243SOL HW2 2302 1.451 1.329 0.907 + 244SOL OW 2303 1.667 1.714 0.572 + 244SOL HW1 2304 1.626 1.691 0.484 + 244SOL HW2 2305 1.649 1.640 0.637 + 245SOL OW 2306 0.598 0.729 0.270 + 245SOL HW1 2307 0.622 0.798 0.202 + 245SOL HW2 2308 0.520 0.762 0.324 + 246SOL OW 2309 1.281 0.345 0.944 + 246SOL HW1 2310 1.195 0.295 0.931 + 246SOL HW2 2311 1.343 0.291 1.000 + 247SOL OW 2312 1.576 1.662 0.307 + 247SOL HW1 2313 1.665 1.708 0.310 + 247SOL HW2 2314 1.555 1.638 0.212 + 248SOL OW 2315 0.807 0.605 1.465 + 248SOL HW1 2316 0.760 0.602 1.554 + 248SOL HW2 2317 0.756 0.550 1.399 + 249SOL OW 2318 1.394 0.469 1.674 + 249SOL HW1 2319 1.374 0.512 1.762 + 249SOL HW2 2320 1.472 0.407 1.683 + 250SOL OW 2321 0.973 0.890 1.572 + 250SOL HW1 2322 1.019 0.806 1.543 + 250SOL HW2 2323 0.917 0.924 1.497 + 251SOL OW 2324 0.991 0.410 1.242 + 251SOL HW1 2325 0.914 0.444 1.296 + 251SOL HW2 2326 0.957 0.359 1.163 + 252SOL OW 2327 1.041 0.701 0.429 + 252SOL HW1 2328 1.067 0.697 0.525 + 252SOL HW2 2329 0.956 0.650 0.415 + 253SOL OW 2330 0.076 0.811 0.789 + 253SOL HW1 2331 0.175 0.799 0.798 + 253SOL HW2 2332 0.052 0.906 0.810 + 254SOL OW 2333 0.130 1.821 1.571 + 254SOL HW1 2334 0.120 1.806 1.670 + 254SOL HW2 2335 0.044 1.857 1.535 + 255SOL OW 2336 0.865 0.348 0.195 + 255SOL HW1 2337 0.924 0.411 0.146 + 255SOL HW2 2338 0.884 0.254 0.166 + 256SOL OW 2339 1.719 0.585 1.831 + 256SOL HW1 2340 1.693 0.674 1.795 + 256SOL HW2 2341 1.717 0.517 1.758 + 257SOL OW 2342 1.362 1.144 0.545 + 257SOL HW1 2343 1.445 1.115 0.497 + 257SOL HW2 2344 1.313 1.211 0.489 + 258SOL OW 2345 0.550 0.196 0.885 + 258SOL HW1 2346 0.545 0.191 0.985 + 258SOL HW2 2347 0.552 0.292 0.856 + 259SOL OW 2348 1.008 1.456 0.477 + 259SOL HW1 2349 0.962 1.528 0.425 + 259SOL HW2 2350 1.004 1.476 0.575 + 260SOL OW 2351 0.351 1.801 0.853 + 260SOL HW1 2352 0.401 1.715 0.859 + 260SOL HW2 2353 0.416 1.878 0.850 + 261SOL OW 2354 1.795 1.066 0.873 + 261SOL HW1 2355 1.733 1.051 0.797 + 261SOL HW2 2356 1.743 1.077 0.958 + 262SOL OW 2357 1.227 1.550 1.506 + 262SOL HW1 2358 1.233 1.473 1.570 + 262SOL HW2 2359 1.175 1.524 1.426 + 263SOL OW 2360 0.321 0.943 0.242 + 263SOL HW1 2361 0.403 0.982 0.200 + 263SOL HW2 2362 0.294 0.861 0.193 + 264SOL OW 2363 1.458 0.735 0.728 + 264SOL HW1 2364 1.453 0.670 0.803 + 264SOL HW2 2365 1.538 0.794 0.741 + 265SOL OW 2366 0.461 1.266 1.727 + 265SOL HW1 2367 0.411 1.267 1.641 + 265SOL HW2 2368 0.398 1.248 1.803 + 266SOL OW 2369 1.111 1.776 0.237 + 266SOL HW1 2370 1.051 1.714 0.287 + 266SOL HW2 2371 1.142 1.732 0.152 + 267SOL OW 2372 0.202 0.285 1.498 + 267SOL HW1 2373 0.122 0.345 1.485 + 267SOL HW2 2374 0.192 0.236 1.584 + 268SOL OW 2375 1.632 1.377 0.081 + 268SOL HW1 2376 1.600 1.471 0.071 + 268SOL HW2 2377 1.556 1.314 0.069 + 269SOL OW 2378 0.464 1.743 0.323 + 269SOL HW1 2379 0.497 1.782 0.409 + 269SOL HW2 2380 0.540 1.736 0.258 + 270SOL OW 2381 1.400 0.107 0.426 + 270SOL HW1 2382 1.376 0.070 0.336 + 270SOL HW2 2383 1.499 0.123 0.430 + 271SOL OW 2384 0.249 1.785 1.241 + 271SOL HW1 2385 0.306 1.720 1.291 + 271SOL HW2 2386 0.233 1.752 1.148 + 272SOL OW 2387 0.940 1.698 0.904 + 272SOL HW1 2388 1.020 1.641 0.925 + 272SOL HW2 2389 0.891 1.658 0.827 + 273SOL OW 2390 0.382 0.700 0.480 + 273SOL HW1 2391 0.427 0.610 0.477 + 273SOL HW2 2392 0.288 0.689 0.513 + 274SOL OW 2393 1.547 0.222 1.729 + 274SOL HW1 2394 1.542 0.259 1.821 + 274SOL HW2 2395 1.475 0.153 1.717 + 275SOL OW 2396 0.614 0.122 0.117 + 275SOL HW1 2397 0.712 0.100 0.124 + 275SOL HW2 2398 0.583 0.105 0.024 + 276SOL OW 2399 0.781 0.264 1.749 + 276SOL HW1 2400 0.848 0.203 1.792 + 276SOL HW2 2401 0.708 0.283 1.814 + 277SOL OW 2402 0.888 1.514 1.195 + 277SOL HW1 2403 0.865 1.489 1.101 + 277SOL HW2 2404 0.949 1.445 1.234 + 278SOL OW 2405 1.351 0.590 1.433 + 278SOL HW1 2406 1.379 0.547 1.518 + 278SOL HW2 2407 1.376 0.686 1.434 + 279SOL OW 2408 0.803 1.402 0.924 + 279SOL HW1 2409 0.893 1.416 0.882 + 279SOL HW2 2410 0.732 1.404 0.853 + 280SOL OW 2411 0.922 0.503 0.899 + 280SOL HW1 2412 0.897 0.494 0.803 + 280SOL HW2 2413 0.970 0.421 0.930 + 281SOL OW 2414 0.539 0.064 0.512 + 281SOL HW1 2415 0.458 0.065 0.570 + 281SOL HW2 2416 0.542 0.147 0.457 + 282SOL OW 2417 1.434 1.188 0.041 + 282SOL HW1 2418 1.466 1.112 0.098 + 282SOL HW2 2419 1.342 1.215 0.071 + 283SOL OW 2420 0.297 0.035 0.171 + 283SOL HW1 2421 0.346 0.119 0.150 + 283SOL HW2 2422 0.359 -0.030 0.216 + 284SOL OW 2423 0.935 0.236 0.480 + 284SOL HW1 2424 0.887 0.277 0.402 + 284SOL HW2 2425 1.034 0.234 0.461 + 285SOL OW 2426 1.076 0.683 1.464 + 285SOL HW1 2427 0.996 0.622 1.467 + 285SOL HW2 2428 1.157 0.630 1.440 + 286SOL OW 2429 1.227 1.570 0.793 + 286SOL HW1 2430 1.248 1.644 0.728 + 286SOL HW2 2431 1.295 1.570 0.866 + 287SOL OW 2432 0.459 1.152 0.741 + 287SOL HW1 2433 0.388 1.125 0.806 + 287SOL HW2 2434 0.433 1.124 0.648 + 288SOL OW 2435 1.271 1.797 0.591 + 288SOL HW1 2436 1.315 1.861 0.527 + 288SOL HW2 2437 1.221 1.849 0.661 + 289SOL OW 2438 1.032 0.549 0.016 + 289SOL HW1 2439 0.991 0.631 -0.023 + 289SOL HW2 2440 1.096 0.575 0.089 + 290SOL OW 2441 0.078 0.556 1.386 + 290SOL HW1 2442 0.170 0.555 1.345 + 290SOL HW2 2443 0.072 0.630 1.453 + 291SOL OW 2444 0.561 0.222 1.147 + 291SOL HW1 2445 0.599 0.138 1.184 + 291SOL HW2 2446 0.473 0.241 1.191 + 292SOL OW 2447 0.866 0.454 0.642 + 292SOL HW1 2448 0.834 0.526 0.580 + 292SOL HW2 2449 0.890 0.373 0.589 + 293SOL OW 2450 1.017 0.039 0.753 + 293SOL HW1 2451 0.945 0.044 0.684 + 293SOL HW2 2452 0.993 -0.030 0.822 + 294SOL OW 2453 1.429 1.173 0.867 + 294SOL HW1 2454 1.374 1.089 0.860 + 294SOL HW2 2455 1.455 1.202 0.775 + 295SOL OW 2456 1.466 0.590 0.992 + 295SOL HW1 2457 1.436 0.495 0.999 + 295SOL HW2 2458 1.539 0.606 1.058 + 296SOL OW 2459 1.857 0.833 0.377 + 296SOL HW1 2460 1.899 0.769 0.441 + 296SOL HW2 2461 1.819 0.782 0.299 + 297SOL OW 2462 0.488 1.385 0.174 + 297SOL HW1 2463 0.401 1.370 0.221 + 297SOL HW2 2464 0.471 1.411 0.079 + 298SOL OW 2465 1.664 1.280 0.657 + 298SOL HW1 2466 1.763 1.288 0.671 + 298SOL HW2 2467 1.619 1.364 0.688 + 299SOL OW 2468 1.390 0.575 0.078 + 299SOL HW1 2469 1.336 0.554 0.159 + 299SOL HW2 2470 1.481 0.534 0.087 + 300SOL OW 2471 0.527 0.256 0.328 + 300SOL HW1 2472 0.554 0.197 0.253 + 300SOL HW2 2473 0.527 0.351 0.297 + 301SOL OW 2474 1.754 1.223 1.588 + 301SOL HW1 2475 1.845 1.184 1.575 + 301SOL HW2 2476 1.762 1.319 1.612 + 302SOL OW 2477 1.064 1.347 1.340 + 302SOL HW1 2478 0.984 1.324 1.395 + 302SOL HW2 2479 1.147 1.321 1.389 + 303SOL OW 2480 1.592 1.629 1.625 + 303SOL HW1 2481 1.619 1.663 1.535 + 303SOL HW2 2482 1.671 1.591 1.671 + 304SOL OW 2483 1.111 1.195 1.100 + 304SOL HW1 2484 1.071 1.239 1.181 + 304SOL HW2 2485 1.070 1.232 1.017 + 305SOL OW 2486 1.638 1.099 1.079 + 305SOL HW1 2487 1.643 1.180 1.138 + 305SOL HW2 2488 1.552 1.101 1.028 + 306SOL OW 2489 0.915 0.089 1.402 + 306SOL HW1 2490 0.940 0.069 1.307 + 306SOL HW2 2491 0.987 0.145 1.444 + 307SOL OW 2492 0.980 1.116 1.719 + 307SOL HW1 2493 0.881 1.122 1.729 + 307SOL HW2 2494 1.003 1.036 1.663 + 308SOL OW 2495 0.705 1.050 0.368 + 308SOL HW1 2496 0.691 1.057 0.467 + 308SOL HW2 2497 0.789 0.999 0.350 + 309SOL OW 2498 0.410 0.813 1.251 + 309SOL HW1 2499 0.496 0.825 1.301 + 309SOL HW2 2500 0.368 0.726 1.278 + 310SOL OW 2501 1.274 0.386 1.262 + 310SOL HW1 2502 1.295 0.460 1.326 + 310SOL HW2 2503 1.185 0.403 1.219 + 311SOL OW 2504 0.064 1.564 1.331 + 311SOL HW1 2505 0.018 1.646 1.297 + 311SOL HW2 2506 0.162 1.583 1.340 + 312SOL OW 2507 0.367 1.100 0.501 + 312SOL HW1 2508 0.360 1.183 0.445 + 312SOL HW2 2509 0.371 1.020 0.441 + 313SOL OW 2510 0.566 0.537 0.865 + 313SOL HW1 2511 0.578 0.603 0.791 + 313SOL HW2 2512 0.612 0.571 0.948 + 314SOL OW 2513 1.252 1.348 0.388 + 314SOL HW1 2514 1.302 1.425 0.428 + 314SOL HW2 2515 1.157 1.350 0.420 + 315SOL OW 2516 1.272 1.445 1.142 + 315SOL HW1 2517 1.319 1.458 1.229 + 315SOL HW2 2518 1.206 1.371 1.151 + 316SOL OW 2519 1.582 0.639 0.472 + 316SOL HW1 2520 1.551 0.700 0.545 + 316SOL HW2 2521 1.632 0.691 0.403 + 317SOL OW 2522 0.354 1.510 1.329 + 317SOL HW1 2523 0.333 1.466 1.242 + 317SOL HW2 2524 0.451 1.536 1.332 + 318SOL OW 2525 0.402 0.751 1.598 + 318SOL HW1 2526 0.470 0.806 1.551 + 318SOL HW2 2527 0.442 0.663 1.625 + 319SOL OW 2528 1.587 0.779 1.670 + 319SOL HW1 2529 1.495 0.817 1.665 + 319SOL HW2 2530 1.647 0.826 1.605 + 320SOL OW 2531 1.013 0.105 1.770 + 320SOL HW1 2532 1.019 0.190 1.718 + 320SOL HW2 2533 1.045 0.029 1.713 + 321SOL OW 2534 0.504 0.050 1.740 + 321SOL HW1 2535 0.462 -0.007 1.670 + 321SOL HW2 2536 0.438 0.119 1.772 + 322SOL OW 2537 0.573 0.870 1.029 + 322SOL HW1 2538 0.617 0.959 1.020 + 322SOL HW2 2539 0.510 0.870 1.106 + 323SOL OW 2540 1.360 0.862 1.045 + 323SOL HW1 2541 1.285 0.862 0.979 + 323SOL HW2 2542 1.397 0.770 1.054 + 324SOL OW 2543 1.209 0.525 0.275 + 324SOL HW1 2544 1.222 0.441 0.329 + 324SOL HW2 2545 1.180 0.599 0.335 + 325SOL OW 2546 0.307 0.213 1.231 + 325SOL HW1 2547 0.284 0.250 1.321 + 325SOL HW2 2548 0.277 0.118 1.225 + 326SOL OW 2549 0.037 1.310 1.282 + 326SOL HW1 2550 0.090 1.261 1.350 + 326SOL HW2 2551 0.059 1.408 1.287 + 327SOL OW 2552 0.732 0.634 1.064 + 327SOL HW1 2553 0.791 0.608 0.988 + 327SOL HW2 2554 0.704 0.730 1.053 + 328SOL OW 2555 1.728 0.935 1.854 + 328SOL HW1 2556 1.682 0.928 1.765 + 328SOL HW2 2557 1.666 0.979 1.920 + 329SOL OW 2558 0.307 0.063 0.618 + 329SOL HW1 2559 0.296 0.157 0.651 + 329SOL HW2 2560 0.302 0.000 0.695 + 330SOL OW 2561 1.622 0.367 0.374 + 330SOL HW1 2562 1.624 0.291 0.438 + 330SOL HW2 2563 1.574 0.444 0.414 + 331SOL OW 2564 1.023 0.766 0.966 + 331SOL HW1 2565 1.038 0.787 1.062 + 331SOL HW2 2566 0.993 0.671 0.957 + 332SOL OW 2567 0.980 1.573 1.700 + 332SOL HW1 2568 0.960 1.617 1.612 + 332SOL HW2 2569 1.019 1.482 1.684 + 333SOL OW 2570 1.859 1.518 1.605 + 333SOL HW1 2571 1.873 1.545 1.510 + 333SOL HW2 2572 1.942 1.540 1.658 + 334SOL OW 2573 0.350 0.898 1.804 + 334SOL HW1 2574 0.426 0.942 1.852 + 334SOL HW2 2575 0.385 0.851 1.722 + 335SOL OW 2576 1.540 0.274 0.125 + 335SOL HW1 2577 1.479 0.199 0.148 + 335SOL HW2 2578 1.562 0.326 0.208 + 336SOL OW 2579 1.303 0.838 0.042 + 336SOL HW1 2580 1.337 0.745 0.057 + 336SOL HW2 2581 1.321 0.865 -0.053 + 337SOL OW 2582 1.068 1.333 0.849 + 337SOL HW1 2583 1.075 1.249 0.794 + 337SOL HW2 2584 1.130 1.402 0.813 + 338SOL OW 2585 0.319 0.810 0.949 + 338SOL HW1 2586 0.412 0.846 0.954 + 338SOL HW2 2587 0.313 0.725 1.001 + 339SOL OW 2588 0.339 0.509 1.006 + 339SOL HW1 2589 0.287 0.426 0.989 + 339SOL HW2 2590 0.416 0.514 0.942 + 340SOL OW 2591 1.138 0.380 1.678 + 340SOL HW1 2592 1.093 0.443 1.742 + 340SOL HW2 2593 1.231 0.411 1.661 + 341SOL OW 2594 1.160 0.207 1.477 + 341SOL HW1 2595 1.160 0.271 1.554 + 341SOL HW2 2596 1.188 0.255 1.394 + 342SOL OW 2597 0.008 1.326 0.200 + 342SOL HW1 2598 -0.085 1.347 0.169 + 342SOL HW2 2599 0.018 1.227 0.213 + 343SOL OW 2600 0.088 1.801 0.927 + 343SOL HW1 2601 0.046 1.715 0.900 + 343SOL HW2 2602 0.182 1.804 0.893 + 344SOL OW 2603 0.504 1.568 0.910 + 344SOL HW1 2604 0.570 1.642 0.919 + 344SOL HW2 2605 0.548 1.489 0.868 + 345SOL OW 2606 1.002 0.796 1.238 + 345SOL HW1 2607 1.043 0.764 1.324 + 345SOL HW2 2608 0.906 0.769 1.235 + 346SOL OW 2609 0.040 0.544 1.114 + 346SOL HW1 2610 0.125 0.511 1.073 + 346SOL HW2 2611 0.053 0.559 1.212 + 347SOL OW 2612 0.189 0.520 1.722 + 347SOL HW1 2613 0.248 0.480 1.652 + 347SOL HW2 2614 0.131 0.591 1.681 + 348SOL OW 2615 1.369 0.950 1.660 + 348SOL HW1 2616 1.408 1.039 1.680 + 348SOL HW2 2617 1.379 0.930 1.563 + 349SOL OW 2618 0.815 0.572 0.325 + 349SOL HW1 2619 0.822 0.483 0.279 + 349SOL HW2 2620 0.721 0.606 0.317 + 350SOL OW 2621 1.657 0.604 1.206 + 350SOL HW1 2622 1.619 0.535 1.268 + 350SOL HW2 2623 1.739 0.568 1.162 + 351SOL OW 2624 0.252 1.564 1.744 + 351SOL HW1 2625 0.222 1.621 1.820 + 351SOL HW2 2626 0.245 1.467 1.770 + 352SOL OW 2627 0.671 0.464 1.269 + 352SOL HW1 2628 0.637 0.375 1.239 + 352SOL HW2 2629 0.697 0.518 1.189 + 353SOL OW 2630 0.930 1.678 1.465 + 353SOL HW1 2631 0.906 1.660 1.370 + 353SOL HW2 2632 0.960 1.772 1.475 + 354SOL OW 2633 0.473 0.500 0.191 + 354SOL HW1 2634 0.534 0.580 0.195 + 354SOL HW2 2635 0.378 0.531 0.198 + 355SOL OW 2636 0.159 1.137 1.466 + 355SOL HW1 2637 0.181 1.076 1.542 + 355SOL HW2 2638 0.169 1.088 1.380 + 356SOL OW 2639 1.347 1.059 1.234 + 356SOL HW1 2640 1.371 0.996 1.160 + 356SOL HW2 2641 1.257 1.099 1.216 + 357SOL OW 2642 1.302 0.855 0.309 + 357SOL HW1 2643 1.216 0.824 0.351 + 357SOL HW2 2644 1.298 0.841 0.210 + 358SOL OW 2645 1.759 1.747 1.154 + 358SOL HW1 2646 1.820 1.777 1.081 + 358SOL HW2 2647 1.721 1.658 1.132 + 359SOL OW 2648 1.252 1.731 1.128 + 359SOL HW1 2649 1.336 1.736 1.074 + 359SOL HW2 2650 1.229 1.635 1.146 + 360SOL OW 2651 0.083 1.258 1.022 + 360SOL HW1 2652 0.078 1.257 1.122 + 360SOL HW2 2653 0.000 1.217 0.984 + 361SOL OW 2654 0.688 1.662 1.716 + 361SOL HW1 2655 0.632 1.743 1.725 + 361SOL HW2 2656 0.740 1.666 1.630 + 362SOL OW 2657 0.903 0.086 0.133 + 362SOL HW1 2658 0.954 0.087 0.047 + 362SOL HW2 2659 0.959 0.044 0.204 + 363SOL OW 2660 1.726 0.135 0.523 + 363SOL HW1 2661 1.799 0.118 0.456 + 363SOL HW2 2662 1.695 0.048 0.561 + 364SOL OW 2663 1.388 1.573 0.477 + 364SOL HW1 2664 1.455 1.585 0.403 + 364SOL HW2 2665 1.348 1.662 0.500 + 365SOL OW 2666 0.130 1.794 1.851 + 365SOL HW1 2667 0.089 1.720 1.904 + 365SOL HW2 2668 0.194 1.845 1.909 + 366SOL OW 2669 1.280 0.927 0.672 + 366SOL HW1 2670 1.340 0.846 0.674 + 366SOL HW2 2671 1.320 0.996 0.612 + 367SOL OW 2672 0.830 1.273 1.422 + 367SOL HW1 2673 0.825 1.306 1.517 + 367SOL HW2 2674 0.744 1.292 1.376 + 368SOL OW 2675 0.672 1.616 0.154 + 368SOL HW1 2676 0.681 1.626 0.055 + 368SOL HW2 2677 0.632 1.527 0.175 + 369SOL OW 2678 1.650 1.720 1.394 + 369SOL HW1 2679 1.703 1.730 1.310 + 369SOL HW2 2680 1.623 1.810 1.428 + 370SOL OW 2681 1.841 0.175 0.963 + 370SOL HW1 2682 1.880 0.090 0.927 + 370SOL HW2 2683 1.743 0.177 0.944 + 371SOL OW 2684 0.263 0.326 0.720 + 371SOL HW1 2685 0.184 0.377 0.686 + 371SOL HW2 2686 0.254 0.311 0.818 + 372SOL OW 2687 1.194 1.612 0.031 + 372SOL HW1 2688 1.200 1.519 0.068 + 372SOL HW2 2689 1.135 1.612 -0.049 + 373SOL OW 2690 0.822 1.002 1.372 + 373SOL HW1 2691 0.862 1.001 1.280 + 373SOL HW2 2692 0.832 1.094 1.412 + 374SOL OW 2693 0.916 0.910 0.291 + 374SOL HW1 2694 0.979 0.948 0.223 + 374SOL HW2 2695 0.956 0.827 0.330 + 375SOL OW 2696 1.504 1.607 0.044 + 375SOL HW1 2697 1.412 1.644 0.051 + 375SOL HW2 2698 1.542 1.627 -0.046 + 376SOL OW 2699 0.372 1.288 1.490 + 376SOL HW1 2700 0.359 1.381 1.456 + 376SOL HW2 2701 0.288 1.236 1.477 + 377SOL OW 2702 1.614 1.292 1.289 + 377SOL HW1 2703 1.674 1.295 1.369 + 377SOL HW2 2704 1.539 1.356 1.302 + 378SOL OW 2705 1.039 1.098 0.696 + 378SOL HW1 2706 0.969 1.051 0.750 + 378SOL HW2 2707 1.098 1.030 0.653 + 379SOL OW 2708 1.014 0.236 0.971 + 379SOL HW1 2709 1.006 0.200 0.878 + 379SOL HW2 2710 1.012 0.160 1.036 + 380SOL OW 2711 0.590 1.487 0.491 + 380SOL HW1 2712 0.632 1.429 0.421 + 380SOL HW2 2713 0.546 1.566 0.447 + 381SOL OW 2714 1.709 0.385 1.381 + 381SOL HW1 2715 1.782 0.454 1.385 + 381SOL HW2 2716 1.737 0.310 1.322 + 382SOL OW 2717 0.255 1.348 0.290 + 382SOL HW1 2718 0.159 1.349 0.263 + 382SOL HW2 2719 0.267 1.401 0.374 + 383SOL OW 2720 0.105 1.013 1.726 + 383SOL HW1 2721 0.028 0.980 1.780 + 383SOL HW2 2722 0.190 0.983 1.768 + 384SOL OW 2723 0.672 0.203 1.489 + 384SOL HW1 2724 0.762 0.187 1.449 + 384SOL HW2 2725 0.680 0.208 1.588 + 385SOL OW 2726 0.075 0.345 0.033 + 385SOL HW1 2727 -0.017 0.317 0.004 + 385SOL HW2 2728 0.106 0.422 -0.023 + 386SOL OW 2729 1.440 0.856 1.398 + 386SOL HW1 2730 1.383 0.908 1.335 + 386SOL HW2 2731 1.536 0.868 1.374 + 387SOL OW 2732 0.072 0.166 0.318 + 387SOL HW1 2733 0.055 0.249 0.264 + 387SOL HW2 2734 0.162 0.129 0.296 + 388SOL OW 2735 1.183 1.335 0.119 + 388SOL HW1 2736 1.084 1.324 0.121 + 388SOL HW2 2737 1.217 1.350 0.212 + 389SOL OW 2738 0.613 0.842 1.431 + 389SOL HW1 2739 0.669 0.923 1.414 + 389SOL HW2 2740 0.672 0.762 1.434 + 390SOL OW 2741 1.493 1.767 0.959 + 390SOL HW1 2742 1.526 1.831 0.890 + 390SOL HW2 2743 1.559 1.761 1.034 + 391SOL OW 2744 0.716 0.565 1.708 + 391SOL HW1 2745 0.735 0.630 1.782 + 391SOL HW2 2746 0.776 0.485 1.717 + 392SOL OW 2747 1.450 1.220 1.633 + 392SOL HW1 2748 1.441 1.210 1.732 + 392SOL HW2 2749 1.546 1.213 1.607 + 393SOL OW 2750 0.390 1.741 1.560 + 393SOL HW1 2751 0.299 1.782 1.558 + 393SOL HW2 2752 0.383 1.647 1.592 + 394SOL OW 2753 1.674 0.883 1.254 + 394SOL HW1 2754 1.647 0.794 1.217 + 394SOL HW2 2755 1.675 0.951 1.181 + 395SOL OW 2756 1.225 0.325 0.449 + 395SOL HW1 2757 1.290 0.251 0.438 + 395SOL HW2 2758 1.245 0.375 0.533 + 396SOL OW 2759 0.594 0.745 0.652 + 396SOL HW1 2760 0.644 0.830 0.633 + 396SOL HW2 2761 0.506 0.747 0.604 + 397SOL OW 2762 1.777 0.342 1.642 + 397SOL HW1 2763 1.760 0.373 1.548 + 397SOL HW2 2764 1.693 0.305 1.680 + 398SOL OW 2765 1.730 0.934 1.517 + 398SOL HW1 2766 1.768 1.025 1.532 + 398SOL HW2 2767 1.722 0.917 1.418 + 399SOL OW 2768 0.859 1.374 0.016 + 399SOL HW1 2769 0.813 1.389 0.104 + 399SOL HW2 2770 0.903 1.459 -0.014 + 400SOL OW 2771 0.661 1.790 0.953 + 400SOL HW1 2772 0.615 1.878 0.940 + 400SOL HW2 2773 0.760 1.802 0.946 + 401SOL OW 2774 0.859 0.956 0.861 + 401SOL HW1 2775 0.913 0.887 0.909 + 401SOL HW2 2776 0.827 1.025 0.927 + 402SOL OW 2777 1.083 0.984 0.087 + 402SOL HW1 2778 1.060 1.037 0.005 + 402SOL HW2 2779 1.164 0.928 0.068 + 403SOL OW 2780 1.861 1.569 0.851 + 403SOL HW1 2781 1.790 1.557 0.781 + 403SOL HW2 2782 1.862 1.490 0.911 + 404SOL OW 2783 0.221 1.314 1.844 + 404SOL HW1 2784 0.156 1.241 1.823 + 404SOL HW2 2785 0.225 1.328 1.942 + 405SOL OW 2786 0.079 1.240 0.653 + 405SOL HW1 2787 0.078 1.193 0.741 + 405SOL HW2 2788 0.161 1.212 0.602 + 406SOL OW 2789 0.672 1.391 1.624 + 406SOL HW1 2790 0.594 1.341 1.662 + 406SOL HW2 2791 0.669 1.486 1.655 + 407SOL OW 2792 1.824 0.192 1.227 + 407SOL HW1 2793 1.820 0.102 1.271 + 407SOL HW2 2794 1.827 0.181 1.128 + 408SOL OW 2795 0.428 0.424 0.520 + 408SOL HW1 2796 0.458 0.352 0.458 + 408SOL HW2 2797 0.389 0.384 0.603 + 409SOL OW 2798 1.705 1.487 1.104 + 409SOL HW1 2799 1.612 1.462 1.077 + 409SOL HW2 2800 1.731 1.437 1.186 + 410SOL OW 2801 0.317 0.547 1.280 + 410SOL HW1 2802 0.355 0.488 1.352 + 410SOL HW2 2803 0.357 0.521 1.192 + 411SOL OW 2804 0.812 1.586 0.687 + 411SOL HW1 2805 0.844 1.596 0.593 + 411SOL HW2 2806 0.733 1.524 0.689 + 412SOL OW 2807 1.424 0.214 1.112 + 412SOL HW1 2808 1.476 0.149 1.167 + 412SOL HW2 2809 1.375 0.277 1.173 + 413SOL OW 2810 1.001 0.034 1.154 + 413SOL HW1 2811 0.938 -0.038 1.123 + 413SOL HW2 2812 1.094 -0.002 1.154 + 414SOL OW 2813 0.770 1.330 0.301 + 414SOL HW1 2814 0.724 1.243 0.318 + 414SOL HW2 2815 0.861 1.327 0.342 + 415SOL OW 2816 0.618 1.567 1.284 + 415SOL HW1 2817 0.613 1.649 1.341 + 415SOL HW2 2818 0.707 1.564 1.239 + 416SOL OW 2819 1.352 0.052 0.168 + 416SOL HW1 2820 1.387 0.011 0.084 + 416SOL HW2 2821 1.262 0.014 0.188 + 417SOL OW 2822 1.300 0.453 0.691 + 417SOL HW1 2823 1.241 0.533 0.695 + 417SOL HW2 2824 1.315 0.418 0.784 + 418SOL OW 2825 1.593 0.221 0.882 + 418SOL HW1 2826 1.509 0.220 0.936 + 418SOL HW2 2827 1.595 0.304 0.826 + 419SOL OW 2828 0.039 1.077 0.300 + 419SOL HW1 2829 0.138 1.066 0.291 + 419SOL HW2 2830 -0.001 0.991 0.332 + 420SOL OW 2831 0.875 1.646 0.337 + 420SOL HW1 2832 0.798 1.611 0.283 + 420SOL HW2 2833 0.843 1.717 0.399 + 421SOL OW 2834 0.230 0.628 1.975 + 421SOL HW1 2835 0.137 0.626 2.012 + 421SOL HW2 2836 0.231 0.589 1.883 + 422SOL OW 2837 0.225 0.275 2.858 + 422SOL HW1 2838 0.260 0.258 2.950 + 422SOL HW2 2839 0.137 0.230 2.846 + 423SOL OW 2840 0.019 0.368 2.509 + 423SOL HW1 2841 -0.063 0.411 2.548 + 423SOL HW2 2842 -0.009 0.295 2.446 + 424SOL OW 2843 0.569 1.275 3.027 + 424SOL HW1 2844 0.476 1.268 2.990 + 424SOL HW2 2845 0.580 1.364 3.071 + 425SOL OW 2846 1.555 1.511 2.565 + 425SOL HW1 2847 1.498 1.495 2.646 + 425SOL HW2 2848 1.496 1.521 2.485 + 426SOL OW 2849 1.135 0.703 2.579 + 426SOL HW1 2850 1.192 0.781 2.554 + 426SOL HW2 2851 1.075 0.729 2.655 + 427SOL OW 2852 1.755 0.607 2.093 + 427SOL HW1 2853 1.743 0.594 1.994 + 427SOL HW2 2854 1.725 0.526 2.142 + 428SOL OW 2855 0.768 1.144 2.885 + 428SOL HW1 2856 0.690 1.161 2.945 + 428SOL HW2 2857 0.802 1.231 2.849 + 429SOL OW 2858 0.850 0.798 3.685 + 429SOL HW1 2859 0.846 0.874 3.750 + 429SOL HW2 2860 0.872 0.834 3.594 + 430SOL OW 2861 0.685 1.012 2.527 + 430SOL HW1 2862 0.754 0.996 2.597 + 430SOL HW2 2863 0.612 1.069 2.565 + 431SOL OW 2864 0.686 1.161 3.665 + 431SOL HW1 2865 0.746 1.240 3.679 + 431SOL HW2 2866 0.600 1.192 3.624 + 432SOL OW 2867 0.335 1.435 2.923 + 432SOL HW1 2868 0.257 1.404 2.870 + 432SOL HW2 2869 0.393 1.493 2.866 + 433SOL OW 2870 1.460 1.505 3.201 + 433SOL HW1 2871 1.484 1.599 3.227 + 433SOL HW2 2872 1.444 1.451 3.283 + 434SOL OW 2873 0.438 0.392 3.361 + 434SOL HW1 2874 0.520 0.336 3.370 + 434SOL HW2 2875 0.357 0.334 3.365 + 435SOL OW 2876 1.603 0.447 2.599 + 435SOL HW1 2877 1.529 0.493 2.549 + 435SOL HW2 2878 1.654 0.515 2.652 + 436SOL OW 2879 0.231 1.713 2.345 + 436SOL HW1 2880 0.265 1.790 2.399 + 436SOL HW2 2881 0.275 1.713 2.255 + 437SOL OW 2882 1.127 1.341 3.552 + 437SOL HW1 2883 1.174 1.341 3.640 + 437SOL HW2 2884 1.079 1.254 3.541 + 438SOL OW 2885 0.230 1.434 2.400 + 438SOL HW1 2886 0.204 1.530 2.400 + 438SOL HW2 2887 0.159 1.380 2.445 + 439SOL OW 2888 0.240 1.091 2.748 + 439SOL HW1 2889 0.254 1.007 2.800 + 439SOL HW2 2890 0.185 1.155 2.803 + 440SOL OW 2891 0.620 1.786 3.301 + 440SOL HW1 2892 0.528 1.769 3.336 + 440SOL HW2 2893 0.648 1.878 3.327 + 441SOL OW 2894 0.606 0.964 1.985 + 441SOL HW1 2895 0.613 1.048 1.931 + 441SOL HW2 2896 0.652 0.977 2.073 + 442SOL OW 2897 1.594 0.114 3.342 + 442SOL HW1 2898 1.576 0.181 3.270 + 442SOL HW2 2899 1.591 0.160 3.431 + 443SOL OW 2900 0.122 0.643 2.425 + 443SOL HW1 2901 0.077 0.555 2.442 + 443SOL HW2 2902 0.121 0.697 2.509 + 444SOL OW 2903 1.842 1.767 2.221 + 444SOL HW1 2904 1.896 1.738 2.301 + 444SOL HW2 2905 1.872 1.857 2.192 + 445SOL OW 2906 0.027 1.596 1.979 + 445SOL HW1 2907 0.008 1.500 2.000 + 445SOL HW2 2908 -0.006 1.654 2.054 + 446SOL OW 2909 1.689 0.922 2.474 + 446SOL HW1 2910 1.784 0.893 2.482 + 446SOL HW2 2911 1.681 0.987 2.399 + 447SOL OW 2912 1.641 1.108 2.294 + 447SOL HW1 2913 1.727 1.110 2.242 + 447SOL HW2 2914 1.655 1.155 2.382 + 448SOL OW 2915 0.113 0.737 3.459 + 448SOL HW1 2916 0.201 0.724 3.504 + 448SOL HW2 2917 0.100 0.834 3.437 + 449SOL OW 2918 0.613 1.365 2.588 + 449SOL HW1 2919 0.564 1.278 2.597 + 449SOL HW2 2920 0.590 1.408 2.501 + 450SOL OW 2921 1.293 1.228 3.285 + 450SOL HW1 2922 1.330 1.155 3.227 + 450SOL HW2 2923 1.345 1.233 3.370 + 451SOL OW 2924 0.809 0.004 2.364 + 451SOL HW1 2925 0.849 0.095 2.355 + 451SOL HW2 2926 0.709 0.012 2.370 + 452SOL OW 2927 0.197 0.976 3.126 + 452SOL HW1 2928 0.286 0.931 3.112 + 452SOL HW2 2929 0.124 0.911 3.107 + 453SOL OW 2930 1.525 0.999 2.052 + 453SOL HW1 2931 1.462 0.923 2.065 + 453SOL HW2 2932 1.573 1.017 2.138 + 454SOL OW 2933 1.187 1.792 3.478 + 454SOL HW1 2934 1.211 1.852 3.402 + 454SOL HW2 2935 1.194 1.697 3.448 + 455SOL OW 2936 0.317 0.251 3.663 + 455SOL HW1 2937 0.388 0.322 3.669 + 455SOL HW2 2938 0.229 0.290 3.691 + 456SOL OW 2939 1.466 1.417 2.815 + 456SOL HW1 2940 1.407 1.423 2.895 + 456SOL HW2 2941 1.451 1.329 2.769 + 457SOL OW 2942 1.667 1.714 2.434 + 457SOL HW1 2943 1.626 1.691 2.346 + 457SOL HW2 2944 1.649 1.640 2.499 + 458SOL OW 2945 0.598 0.729 2.132 + 458SOL HW1 2946 0.622 0.798 2.064 + 458SOL HW2 2947 0.520 0.762 2.186 + 459SOL OW 2948 1.281 0.345 2.806 + 459SOL HW1 2949 1.195 0.295 2.793 + 459SOL HW2 2950 1.343 0.291 2.862 + 460SOL OW 2951 1.576 1.662 2.169 + 460SOL HW1 2952 1.665 1.708 2.172 + 460SOL HW2 2953 1.555 1.638 2.074 + 461SOL OW 2954 0.807 0.605 3.327 + 461SOL HW1 2955 0.760 0.602 3.416 + 461SOL HW2 2956 0.756 0.550 3.261 + 462SOL OW 2957 1.394 0.469 3.536 + 462SOL HW1 2958 1.374 0.512 3.624 + 462SOL HW2 2959 1.472 0.407 3.545 + 463SOL OW 2960 0.973 0.890 3.434 + 463SOL HW1 2961 1.019 0.806 3.405 + 463SOL HW2 2962 0.917 0.924 3.359 + 464SOL OW 2963 0.991 0.410 3.104 + 464SOL HW1 2964 0.914 0.444 3.158 + 464SOL HW2 2965 0.957 0.359 3.025 + 465SOL OW 2966 1.041 0.701 2.291 + 465SOL HW1 2967 1.067 0.697 2.387 + 465SOL HW2 2968 0.956 0.650 2.277 + 466SOL OW 2969 0.076 0.811 2.651 + 466SOL HW1 2970 0.175 0.799 2.660 + 466SOL HW2 2971 0.052 0.906 2.672 + 467SOL OW 2972 0.130 1.821 3.433 + 467SOL HW1 2973 0.120 1.806 3.532 + 467SOL HW2 2974 0.044 1.857 3.397 + 468SOL OW 2975 0.865 0.348 2.057 + 468SOL HW1 2976 0.924 0.411 2.008 + 468SOL HW2 2977 0.884 0.254 2.028 + 469SOL OW 2978 1.719 0.585 3.693 + 469SOL HW1 2979 1.693 0.674 3.657 + 469SOL HW2 2980 1.717 0.517 3.620 + 470SOL OW 2981 1.362 1.144 2.407 + 470SOL HW1 2982 1.445 1.115 2.359 + 470SOL HW2 2983 1.313 1.211 2.351 + 471SOL OW 2984 0.550 0.196 2.747 + 471SOL HW1 2985 0.545 0.191 2.847 + 471SOL HW2 2986 0.552 0.292 2.718 + 472SOL OW 2987 1.008 1.456 2.339 + 472SOL HW1 2988 0.962 1.528 2.287 + 472SOL HW2 2989 1.004 1.476 2.437 + 473SOL OW 2990 0.351 1.801 2.715 + 473SOL HW1 2991 0.401 1.715 2.721 + 473SOL HW2 2992 0.416 1.878 2.712 + 474SOL OW 2993 1.795 1.066 2.735 + 474SOL HW1 2994 1.733 1.051 2.659 + 474SOL HW2 2995 1.743 1.077 2.820 + 475SOL OW 2996 1.227 1.550 3.368 + 475SOL HW1 2997 1.233 1.473 3.432 + 475SOL HW2 2998 1.175 1.524 3.288 + 476SOL OW 2999 0.321 0.943 2.104 + 476SOL HW1 3000 0.403 0.982 2.062 + 476SOL HW2 3001 0.294 0.861 2.055 + 477SOL OW 3002 1.458 0.735 2.590 + 477SOL HW1 3003 1.453 0.670 2.665 + 477SOL HW2 3004 1.538 0.794 2.603 + 478SOL OW 3005 0.461 1.266 3.589 + 478SOL HW1 3006 0.411 1.267 3.503 + 478SOL HW2 3007 0.398 1.248 3.665 + 479SOL OW 3008 1.111 1.776 2.099 + 479SOL HW1 3009 1.051 1.714 2.149 + 479SOL HW2 3010 1.142 1.732 2.014 + 480SOL OW 3011 0.202 0.285 3.360 + 480SOL HW1 3012 0.122 0.345 3.347 + 480SOL HW2 3013 0.192 0.236 3.446 + 481SOL OW 3014 1.632 1.377 1.943 + 481SOL HW1 3015 1.600 1.471 1.933 + 481SOL HW2 3016 1.556 1.314 1.931 + 482SOL OW 3017 0.464 1.743 2.185 + 482SOL HW1 3018 0.497 1.782 2.271 + 482SOL HW2 3019 0.540 1.736 2.120 + 483SOL OW 3020 1.400 0.107 2.288 + 483SOL HW1 3021 1.376 0.070 2.198 + 483SOL HW2 3022 1.499 0.123 2.292 + 484SOL OW 3023 0.249 1.785 3.103 + 484SOL HW1 3024 0.306 1.720 3.153 + 484SOL HW2 3025 0.233 1.752 3.010 + 485SOL OW 3026 0.940 1.698 2.766 + 485SOL HW1 3027 1.020 1.641 2.787 + 485SOL HW2 3028 0.891 1.658 2.689 + 486SOL OW 3029 0.382 0.700 2.342 + 486SOL HW1 3030 0.427 0.610 2.339 + 486SOL HW2 3031 0.288 0.689 2.375 + 487SOL OW 3032 1.547 0.222 3.591 + 487SOL HW1 3033 1.542 0.259 3.683 + 487SOL HW2 3034 1.475 0.153 3.579 + 488SOL OW 3035 0.614 0.122 1.979 + 488SOL HW1 3036 0.712 0.100 1.986 + 488SOL HW2 3037 0.583 0.105 1.886 + 489SOL OW 3038 0.781 0.264 3.611 + 489SOL HW1 3039 0.848 0.203 3.654 + 489SOL HW2 3040 0.708 0.283 3.676 + 490SOL OW 3041 0.888 1.514 3.057 + 490SOL HW1 3042 0.865 1.489 2.963 + 490SOL HW2 3043 0.949 1.445 3.096 + 491SOL OW 3044 1.351 0.590 3.295 + 491SOL HW1 3045 1.379 0.547 3.380 + 491SOL HW2 3046 1.376 0.686 3.296 + 492SOL OW 3047 0.803 1.402 2.786 + 492SOL HW1 3048 0.893 1.416 2.744 + 492SOL HW2 3049 0.732 1.404 2.715 + 493SOL OW 3050 0.922 0.503 2.761 + 493SOL HW1 3051 0.897 0.494 2.665 + 493SOL HW2 3052 0.970 0.421 2.792 + 494SOL OW 3053 0.539 0.064 2.374 + 494SOL HW1 3054 0.458 0.065 2.432 + 494SOL HW2 3055 0.542 0.147 2.319 + 495SOL OW 3056 1.434 1.188 1.903 + 495SOL HW1 3057 1.466 1.112 1.960 + 495SOL HW2 3058 1.342 1.215 1.933 + 496SOL OW 3059 0.297 0.035 2.033 + 496SOL HW1 3060 0.346 0.119 2.012 + 496SOL HW2 3061 0.359 -0.030 2.078 + 497SOL OW 3062 0.935 0.236 2.342 + 497SOL HW1 3063 0.887 0.277 2.264 + 497SOL HW2 3064 1.034 0.234 2.323 + 498SOL OW 3065 1.076 0.683 3.326 + 498SOL HW1 3066 0.996 0.622 3.329 + 498SOL HW2 3067 1.157 0.630 3.302 + 499SOL OW 3068 1.227 1.570 2.655 + 499SOL HW1 3069 1.248 1.644 2.590 + 499SOL HW2 3070 1.295 1.570 2.728 + 500SOL OW 3071 0.459 1.152 2.603 + 500SOL HW1 3072 0.388 1.125 2.668 + 500SOL HW2 3073 0.433 1.124 2.510 + 501SOL OW 3074 1.271 1.797 2.453 + 501SOL HW1 3075 1.315 1.861 2.389 + 501SOL HW2 3076 1.221 1.849 2.523 + 502SOL OW 3077 1.032 0.549 1.878 + 502SOL HW1 3078 0.991 0.631 1.839 + 502SOL HW2 3079 1.096 0.575 1.951 + 503SOL OW 3080 0.078 0.556 3.248 + 503SOL HW1 3081 0.170 0.555 3.207 + 503SOL HW2 3082 0.072 0.630 3.315 + 504SOL OW 3083 0.561 0.222 3.009 + 504SOL HW1 3084 0.599 0.138 3.046 + 504SOL HW2 3085 0.473 0.241 3.053 + 505SOL OW 3086 0.866 0.454 2.504 + 505SOL HW1 3087 0.834 0.526 2.442 + 505SOL HW2 3088 0.890 0.373 2.451 + 506SOL OW 3089 1.017 0.039 2.615 + 506SOL HW1 3090 0.945 0.044 2.546 + 506SOL HW2 3091 0.993 -0.030 2.684 + 507SOL OW 3092 1.429 1.173 2.729 + 507SOL HW1 3093 1.374 1.089 2.722 + 507SOL HW2 3094 1.455 1.202 2.637 + 508SOL OW 3095 1.466 0.590 2.854 + 508SOL HW1 3096 1.436 0.495 2.861 + 508SOL HW2 3097 1.539 0.606 2.920 + 509SOL OW 3098 1.857 0.833 2.239 + 509SOL HW1 3099 1.899 0.769 2.303 + 509SOL HW2 3100 1.819 0.782 2.161 + 510SOL OW 3101 0.488 1.385 2.036 + 510SOL HW1 3102 0.401 1.370 2.083 + 510SOL HW2 3103 0.471 1.411 1.941 + 511SOL OW 3104 1.664 1.280 2.519 + 511SOL HW1 3105 1.763 1.288 2.533 + 511SOL HW2 3106 1.619 1.364 2.550 + 512SOL OW 3107 1.390 0.575 1.940 + 512SOL HW1 3108 1.336 0.554 2.021 + 512SOL HW2 3109 1.481 0.534 1.949 + 513SOL OW 3110 0.527 0.256 2.190 + 513SOL HW1 3111 0.554 0.197 2.115 + 513SOL HW2 3112 0.527 0.351 2.159 + 514SOL OW 3113 1.754 1.223 3.450 + 514SOL HW1 3114 1.845 1.184 3.437 + 514SOL HW2 3115 1.762 1.319 3.474 + 515SOL OW 3116 1.064 1.347 3.202 + 515SOL HW1 3117 0.984 1.324 3.257 + 515SOL HW2 3118 1.147 1.321 3.251 + 516SOL OW 3119 1.592 1.629 3.487 + 516SOL HW1 3120 1.619 1.663 3.397 + 516SOL HW2 3121 1.671 1.591 3.533 + 517SOL OW 3122 1.111 1.195 2.962 + 517SOL HW1 3123 1.071 1.239 3.043 + 517SOL HW2 3124 1.070 1.232 2.879 + 518SOL OW 3125 1.638 1.099 2.941 + 518SOL HW1 3126 1.643 1.180 3.000 + 518SOL HW2 3127 1.552 1.101 2.890 + 519SOL OW 3128 0.915 0.089 3.264 + 519SOL HW1 3129 0.940 0.069 3.169 + 519SOL HW2 3130 0.987 0.145 3.306 + 520SOL OW 3131 0.980 1.116 3.581 + 520SOL HW1 3132 0.881 1.122 3.591 + 520SOL HW2 3133 1.003 1.036 3.525 + 521SOL OW 3134 0.705 1.050 2.230 + 521SOL HW1 3135 0.691 1.057 2.329 + 521SOL HW2 3136 0.789 0.999 2.212 + 522SOL OW 3137 0.410 0.813 3.113 + 522SOL HW1 3138 0.496 0.825 3.163 + 522SOL HW2 3139 0.368 0.726 3.140 + 523SOL OW 3140 1.274 0.386 3.124 + 523SOL HW1 3141 1.295 0.460 3.188 + 523SOL HW2 3142 1.185 0.403 3.081 + 524SOL OW 3143 0.064 1.564 3.193 + 524SOL HW1 3144 0.018 1.646 3.159 + 524SOL HW2 3145 0.162 1.583 3.202 + 525SOL OW 3146 0.367 1.100 2.363 + 525SOL HW1 3147 0.360 1.183 2.307 + 525SOL HW2 3148 0.371 1.020 2.303 + 526SOL OW 3149 0.566 0.537 2.727 + 526SOL HW1 3150 0.578 0.603 2.653 + 526SOL HW2 3151 0.612 0.571 2.810 + 527SOL OW 3152 1.252 1.348 2.250 + 527SOL HW1 3153 1.302 1.425 2.290 + 527SOL HW2 3154 1.157 1.350 2.282 + 528SOL OW 3155 1.272 1.445 3.004 + 528SOL HW1 3156 1.319 1.458 3.091 + 528SOL HW2 3157 1.206 1.371 3.013 + 529SOL OW 3158 1.582 0.639 2.334 + 529SOL HW1 3159 1.551 0.700 2.407 + 529SOL HW2 3160 1.632 0.691 2.265 + 530SOL OW 3161 0.354 1.510 3.191 + 530SOL HW1 3162 0.333 1.466 3.104 + 530SOL HW2 3163 0.451 1.536 3.194 + 531SOL OW 3164 0.402 0.751 3.460 + 531SOL HW1 3165 0.470 0.806 3.413 + 531SOL HW2 3166 0.442 0.663 3.487 + 532SOL OW 3167 1.587 0.779 3.532 + 532SOL HW1 3168 1.495 0.817 3.527 + 532SOL HW2 3169 1.647 0.826 3.467 + 533SOL OW 3170 1.013 0.105 3.632 + 533SOL HW1 3171 1.019 0.190 3.580 + 533SOL HW2 3172 1.045 0.029 3.575 + 534SOL OW 3173 0.504 0.050 3.602 + 534SOL HW1 3174 0.462 -0.007 3.532 + 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HW1 6942 0.412 2.708 6.540 + 1790SOL HW2 6943 0.313 2.587 6.587 + 1791SOL OW 6944 0.339 2.371 6.592 + 1791SOL HW1 6945 0.287 2.288 6.575 + 1791SOL HW2 6946 0.416 2.376 6.528 + 1792SOL OW 6947 1.160 2.069 7.063 + 1792SOL HW1 6948 1.160 2.133 7.140 + 1792SOL HW2 6949 1.188 2.117 6.980 + 1793SOL OW 6950 0.008 3.188 5.786 + 1793SOL HW1 6951 -0.085 3.209 5.755 + 1793SOL HW2 6952 0.018 3.089 5.799 + 1794SOL OW 6953 0.088 3.663 6.513 + 1794SOL HW1 6954 0.046 3.577 6.486 + 1794SOL HW2 6955 0.182 3.666 6.479 + 1795SOL OW 6956 0.504 3.430 6.496 + 1795SOL HW1 6957 0.570 3.504 6.505 + 1795SOL HW2 6958 0.548 3.351 6.454 + 1796SOL OW 6959 1.002 2.658 6.824 + 1796SOL HW1 6960 1.043 2.626 6.910 + 1796SOL HW2 6961 0.906 2.631 6.821 + 1797SOL OW 6962 0.040 2.406 6.700 + 1797SOL HW1 6963 0.125 2.373 6.659 + 1797SOL HW2 6964 0.053 2.421 6.798 + 1798SOL OW 6965 0.815 2.434 5.911 + 1798SOL HW1 6966 0.822 2.345 5.865 + 1798SOL HW2 6967 0.721 2.468 5.903 + 1799SOL OW 6968 1.657 2.466 6.792 + 1799SOL HW1 6969 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HW2 7078 0.672 2.624 7.020 + 1836SOL OW 7079 1.493 3.629 6.545 + 1836SOL HW1 7080 1.526 3.693 6.476 + 1836SOL HW2 7081 1.559 3.623 6.620 + 1837SOL OW 7082 0.716 2.427 7.294 + 1837SOL HW1 7083 0.735 2.492 7.368 + 1837SOL HW2 7084 0.776 2.347 7.303 + 1838SOL OW 7085 0.390 3.603 7.146 + 1838SOL HW1 7086 0.299 3.644 7.144 + 1838SOL HW2 7087 0.383 3.509 7.178 + 1839SOL OW 7088 1.674 2.745 6.840 + 1839SOL HW1 7089 1.647 2.656 6.803 + 1839SOL HW2 7090 1.675 2.813 6.767 + 1840SOL OW 7091 1.225 2.187 6.035 + 1840SOL HW1 7092 1.290 2.113 6.024 + 1840SOL HW2 7093 1.245 2.237 6.119 + 1841SOL OW 7094 0.594 2.607 6.238 + 1841SOL HW1 7095 0.644 2.692 6.219 + 1841SOL HW2 7096 0.506 2.609 6.190 + 1842SOL OW 7097 1.730 2.796 7.103 + 1842SOL HW1 7098 1.768 2.887 7.118 + 1842SOL HW2 7099 1.722 2.779 7.004 + 1843SOL OW 7100 0.859 3.236 5.602 + 1843SOL HW1 7101 0.813 3.251 5.690 + 1843SOL HW2 7102 0.903 3.321 5.572 + 1844SOL OW 7103 0.661 3.652 6.539 + 1844SOL HW1 7104 0.615 3.740 6.526 + 1844SOL HW2 7105 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5.918 + 1863SOL OW 7160 0.875 3.508 5.923 + 1863SOL HW1 7161 0.798 3.473 5.869 + 1863SOL HW2 7162 0.843 3.579 5.985 + 1864SOL OW 7163 0.230 4.352 0.113 + 1864SOL HW1 7164 0.137 4.350 0.150 + 1864SOL HW2 7165 0.231 4.313 0.021 + 1865SOL OW 7166 0.225 3.999 0.996 + 1865SOL HW1 7167 0.260 3.982 1.088 + 1865SOL HW2 7168 0.137 3.954 0.984 + 1866SOL OW 7169 0.019 4.092 0.647 + 1866SOL HW1 7170 -0.063 4.135 0.686 + 1866SOL HW2 7171 -0.009 4.019 0.584 + 1867SOL OW 7172 0.569 4.999 1.165 + 1867SOL HW1 7173 0.476 4.992 1.128 + 1867SOL HW2 7174 0.580 5.088 1.209 + 1868SOL OW 7175 1.555 5.235 0.703 + 1868SOL HW1 7176 1.498 5.219 0.784 + 1868SOL HW2 7177 1.496 5.245 0.623 + 1869SOL OW 7178 1.135 4.427 0.717 + 1869SOL HW1 7179 1.192 4.505 0.692 + 1869SOL HW2 7180 1.075 4.453 0.793 + 1870SOL OW 7181 1.755 4.331 0.231 + 1870SOL HW1 7182 1.743 4.318 0.132 + 1870SOL HW2 7183 1.725 4.250 0.280 + 1871SOL OW 7184 0.768 4.868 1.023 + 1871SOL HW1 7185 0.690 4.885 1.083 + 1871SOL HW2 7186 0.802 4.955 0.987 + 1872SOL OW 7187 0.850 4.522 1.823 + 1872SOL HW1 7188 0.846 4.598 1.888 + 1872SOL HW2 7189 0.872 4.558 1.732 + 1873SOL OW 7190 0.685 4.736 0.665 + 1873SOL HW1 7191 0.754 4.720 0.735 + 1873SOL HW2 7192 0.612 4.793 0.703 + 1874SOL OW 7193 0.686 4.885 1.803 + 1874SOL HW1 7194 0.746 4.964 1.817 + 1874SOL HW2 7195 0.600 4.916 1.762 + 1875SOL OW 7196 0.335 5.159 1.061 + 1875SOL HW1 7197 0.257 5.128 1.008 + 1875SOL HW2 7198 0.393 5.217 1.004 + 1876SOL OW 7199 1.460 5.229 1.339 + 1876SOL HW1 7200 1.484 5.323 1.365 + 1876SOL HW2 7201 1.444 5.175 1.421 + 1877SOL OW 7202 0.438 4.116 1.499 + 1877SOL HW1 7203 0.520 4.060 1.508 + 1877SOL HW2 7204 0.357 4.058 1.503 + 1878SOL OW 7205 1.603 4.171 0.737 + 1878SOL HW1 7206 1.529 4.217 0.687 + 1878SOL HW2 7207 1.654 4.239 0.790 + 1879SOL OW 7208 0.231 5.437 0.483 + 1879SOL HW1 7209 0.265 5.514 0.537 + 1879SOL HW2 7210 0.275 5.437 0.393 + 1880SOL OW 7211 1.127 5.065 1.690 + 1880SOL HW1 7212 1.174 5.065 1.778 + 1880SOL HW2 7213 1.079 4.978 1.679 + 1881SOL OW 7214 0.230 5.158 0.538 + 1881SOL HW1 7215 0.204 5.254 0.538 + 1881SOL HW2 7216 0.159 5.104 0.583 + 1882SOL OW 7217 0.240 4.815 0.886 + 1882SOL HW1 7218 0.254 4.731 0.938 + 1882SOL HW2 7219 0.185 4.879 0.941 + 1883SOL OW 7220 0.620 5.510 1.439 + 1883SOL HW1 7221 0.528 5.493 1.474 + 1883SOL HW2 7222 0.648 5.602 1.465 + 1884SOL OW 7223 0.606 4.688 0.123 + 1884SOL HW1 7224 0.613 4.772 0.069 + 1884SOL HW2 7225 0.652 4.701 0.211 + 1885SOL OW 7226 1.594 3.838 1.480 + 1885SOL HW1 7227 1.576 3.905 1.408 + 1885SOL HW2 7228 1.591 3.884 1.569 + 1886SOL OW 7229 0.122 4.367 0.563 + 1886SOL HW1 7230 0.077 4.279 0.580 + 1886SOL HW2 7231 0.121 4.421 0.647 + 1887SOL OW 7232 1.842 5.491 0.359 + 1887SOL HW1 7233 1.896 5.462 0.439 + 1887SOL HW2 7234 1.872 5.581 0.330 + 1888SOL OW 7235 0.027 5.320 0.117 + 1888SOL HW1 7236 0.008 5.224 0.138 + 1888SOL HW2 7237 -0.006 5.378 0.192 + 1889SOL OW 7238 1.689 4.646 0.612 + 1889SOL HW1 7239 1.784 4.617 0.620 + 1889SOL HW2 7240 1.681 4.711 0.537 + 1890SOL OW 7241 1.641 4.832 0.432 + 1890SOL HW1 7242 1.727 4.834 0.380 + 1890SOL HW2 7243 1.655 4.879 0.520 + 1891SOL OW 7244 0.113 4.461 1.597 + 1891SOL HW1 7245 0.201 4.448 1.642 + 1891SOL HW2 7246 0.100 4.558 1.575 + 1892SOL OW 7247 0.613 5.089 0.726 + 1892SOL HW1 7248 0.564 5.002 0.735 + 1892SOL HW2 7249 0.590 5.132 0.639 + 1893SOL OW 7250 1.293 4.952 1.423 + 1893SOL HW1 7251 1.330 4.879 1.365 + 1893SOL HW2 7252 1.345 4.957 1.508 + 1894SOL OW 7253 0.809 3.728 0.502 + 1894SOL HW1 7254 0.849 3.819 0.493 + 1894SOL HW2 7255 0.709 3.736 0.508 + 1895SOL OW 7256 0.197 4.700 1.264 + 1895SOL HW1 7257 0.286 4.655 1.250 + 1895SOL HW2 7258 0.124 4.635 1.245 + 1896SOL OW 7259 1.525 4.723 0.190 + 1896SOL HW1 7260 1.462 4.647 0.203 + 1896SOL HW2 7261 1.573 4.741 0.276 + 1897SOL OW 7262 1.187 5.516 1.616 + 1897SOL HW1 7263 1.211 5.576 1.540 + 1897SOL HW2 7264 1.194 5.421 1.586 + 1898SOL OW 7265 0.317 3.975 1.801 + 1898SOL HW1 7266 0.388 4.046 1.807 + 1898SOL HW2 7267 0.229 4.014 1.829 + 1899SOL OW 7268 1.466 5.141 0.953 + 1899SOL HW1 7269 1.407 5.147 1.033 + 1899SOL HW2 7270 1.451 5.053 0.907 + 1900SOL OW 7271 1.667 5.438 0.572 + 1900SOL HW1 7272 1.626 5.415 0.484 + 1900SOL HW2 7273 1.649 5.364 0.637 + 1901SOL OW 7274 0.598 4.453 0.270 + 1901SOL HW1 7275 0.622 4.522 0.202 + 1901SOL HW2 7276 0.520 4.486 0.324 + 1902SOL OW 7277 1.281 4.069 0.944 + 1902SOL HW1 7278 1.195 4.019 0.931 + 1902SOL HW2 7279 1.343 4.015 1.000 + 1903SOL OW 7280 1.576 5.386 0.307 + 1903SOL HW1 7281 1.665 5.432 0.310 + 1903SOL HW2 7282 1.555 5.362 0.212 + 1904SOL OW 7283 0.807 4.329 1.465 + 1904SOL HW1 7284 0.760 4.326 1.554 + 1904SOL HW2 7285 0.756 4.274 1.399 + 1905SOL OW 7286 1.394 4.193 1.674 + 1905SOL HW1 7287 1.374 4.236 1.762 + 1905SOL HW2 7288 1.472 4.131 1.683 + 1906SOL OW 7289 0.973 4.614 1.572 + 1906SOL HW1 7290 1.019 4.530 1.543 + 1906SOL HW2 7291 0.917 4.648 1.497 + 1907SOL OW 7292 0.991 4.134 1.242 + 1907SOL HW1 7293 0.914 4.168 1.296 + 1907SOL HW2 7294 0.957 4.083 1.163 + 1908SOL OW 7295 1.041 4.425 0.429 + 1908SOL HW1 7296 1.067 4.421 0.525 + 1908SOL HW2 7297 0.956 4.374 0.415 + 1909SOL OW 7298 0.076 4.535 0.789 + 1909SOL HW1 7299 0.175 4.523 0.798 + 1909SOL HW2 7300 0.052 4.630 0.810 + 1910SOL OW 7301 0.130 5.545 1.571 + 1910SOL HW1 7302 0.120 5.530 1.670 + 1910SOL HW2 7303 0.044 5.581 1.535 + 1911SOL OW 7304 0.865 4.072 0.195 + 1911SOL HW1 7305 0.924 4.135 0.146 + 1911SOL HW2 7306 0.884 3.978 0.166 + 1912SOL OW 7307 1.719 4.309 1.831 + 1912SOL HW1 7308 1.693 4.398 1.795 + 1912SOL HW2 7309 1.717 4.241 1.758 + 1913SOL OW 7310 1.362 4.868 0.545 + 1913SOL HW1 7311 1.445 4.839 0.497 + 1913SOL HW2 7312 1.313 4.935 0.489 + 1914SOL OW 7313 0.550 3.920 0.885 + 1914SOL HW1 7314 0.545 3.915 0.985 + 1914SOL HW2 7315 0.552 4.016 0.856 + 1915SOL OW 7316 1.008 5.180 0.477 + 1915SOL HW1 7317 0.962 5.252 0.425 + 1915SOL HW2 7318 1.004 5.200 0.575 + 1916SOL OW 7319 0.351 5.525 0.853 + 1916SOL HW1 7320 0.401 5.439 0.859 + 1916SOL HW2 7321 0.416 5.602 0.850 + 1917SOL OW 7322 1.795 4.790 0.873 + 1917SOL HW1 7323 1.733 4.775 0.797 + 1917SOL HW2 7324 1.743 4.801 0.958 + 1918SOL OW 7325 1.227 5.274 1.506 + 1918SOL HW1 7326 1.233 5.197 1.570 + 1918SOL HW2 7327 1.175 5.248 1.426 + 1919SOL OW 7328 0.321 4.667 0.242 + 1919SOL HW1 7329 0.403 4.706 0.200 + 1919SOL HW2 7330 0.294 4.585 0.193 + 1920SOL OW 7331 1.458 4.459 0.728 + 1920SOL HW1 7332 1.453 4.394 0.803 + 1920SOL HW2 7333 1.538 4.518 0.741 + 1921SOL OW 7334 0.461 4.990 1.727 + 1921SOL HW1 7335 0.411 4.991 1.641 + 1921SOL HW2 7336 0.398 4.972 1.803 + 1922SOL OW 7337 1.111 5.500 0.237 + 1922SOL HW1 7338 1.051 5.438 0.287 + 1922SOL HW2 7339 1.142 5.456 0.152 + 1923SOL OW 7340 0.202 4.009 1.498 + 1923SOL HW1 7341 0.122 4.069 1.485 + 1923SOL HW2 7342 0.192 3.960 1.584 + 1924SOL OW 7343 1.632 5.101 0.081 + 1924SOL HW1 7344 1.600 5.195 0.071 + 1924SOL HW2 7345 1.556 5.038 0.069 + 1925SOL OW 7346 0.464 5.467 0.323 + 1925SOL HW1 7347 0.497 5.506 0.409 + 1925SOL HW2 7348 0.540 5.460 0.258 + 1926SOL OW 7349 1.400 3.831 0.426 + 1926SOL HW1 7350 1.376 3.794 0.336 + 1926SOL HW2 7351 1.499 3.847 0.430 + 1927SOL OW 7352 0.249 5.509 1.241 + 1927SOL HW1 7353 0.306 5.444 1.291 + 1927SOL HW2 7354 0.233 5.476 1.148 + 1928SOL OW 7355 0.940 5.422 0.904 + 1928SOL HW1 7356 1.020 5.365 0.925 + 1928SOL HW2 7357 0.891 5.382 0.827 + 1929SOL OW 7358 0.382 4.424 0.480 + 1929SOL HW1 7359 0.427 4.334 0.477 + 1929SOL HW2 7360 0.288 4.413 0.513 + 1930SOL OW 7361 1.547 3.946 1.729 + 1930SOL HW1 7362 1.542 3.983 1.821 + 1930SOL HW2 7363 1.475 3.877 1.717 + 1931SOL OW 7364 0.614 3.846 0.117 + 1931SOL HW1 7365 0.712 3.824 0.124 + 1931SOL HW2 7366 0.583 3.829 0.024 + 1932SOL OW 7367 0.781 3.988 1.749 + 1932SOL HW1 7368 0.848 3.927 1.792 + 1932SOL HW2 7369 0.708 4.007 1.814 + 1933SOL OW 7370 0.888 5.238 1.195 + 1933SOL HW1 7371 0.865 5.213 1.101 + 1933SOL HW2 7372 0.949 5.169 1.234 + 1934SOL OW 7373 1.351 4.314 1.433 + 1934SOL HW1 7374 1.379 4.271 1.518 + 1934SOL HW2 7375 1.376 4.410 1.434 + 1935SOL OW 7376 0.803 5.126 0.924 + 1935SOL HW1 7377 0.893 5.140 0.882 + 1935SOL HW2 7378 0.732 5.128 0.853 + 1936SOL OW 7379 0.922 4.227 0.899 + 1936SOL HW1 7380 0.897 4.218 0.803 + 1936SOL HW2 7381 0.970 4.145 0.930 + 1937SOL OW 7382 0.539 3.788 0.512 + 1937SOL HW1 7383 0.458 3.789 0.570 + 1937SOL HW2 7384 0.542 3.871 0.457 + 1938SOL OW 7385 1.434 4.912 0.041 + 1938SOL HW1 7386 1.466 4.836 0.098 + 1938SOL HW2 7387 1.342 4.939 0.071 + 1939SOL OW 7388 0.297 3.759 0.171 + 1939SOL HW1 7389 0.346 3.843 0.150 + 1939SOL HW2 7390 0.359 3.694 0.216 + 1940SOL OW 7391 0.935 3.960 0.480 + 1940SOL HW1 7392 0.887 4.001 0.402 + 1940SOL HW2 7393 1.034 3.958 0.461 + 1941SOL OW 7394 1.076 4.407 1.464 + 1941SOL HW1 7395 0.996 4.346 1.467 + 1941SOL HW2 7396 1.157 4.354 1.440 + 1942SOL OW 7397 1.227 5.294 0.793 + 1942SOL HW1 7398 1.248 5.368 0.728 + 1942SOL HW2 7399 1.295 5.294 0.866 + 1943SOL OW 7400 0.459 4.876 0.741 + 1943SOL HW1 7401 0.388 4.849 0.806 + 1943SOL HW2 7402 0.433 4.848 0.648 + 1944SOL OW 7403 1.271 5.521 0.591 + 1944SOL HW1 7404 1.315 5.585 0.527 + 1944SOL HW2 7405 1.221 5.573 0.661 + 1945SOL OW 7406 1.032 4.273 0.016 + 1945SOL HW1 7407 0.991 4.355 -0.023 + 1945SOL HW2 7408 1.096 4.299 0.089 + 1946SOL OW 7409 0.078 4.280 1.386 + 1946SOL HW1 7410 0.170 4.279 1.345 + 1946SOL HW2 7411 0.072 4.354 1.453 + 1947SOL OW 7412 0.561 3.946 1.147 + 1947SOL HW1 7413 0.599 3.862 1.184 + 1947SOL HW2 7414 0.473 3.965 1.191 + 1948SOL OW 7415 0.866 4.178 0.642 + 1948SOL HW1 7416 0.834 4.250 0.580 + 1948SOL HW2 7417 0.890 4.097 0.589 + 1949SOL OW 7418 1.017 3.763 0.753 + 1949SOL HW1 7419 0.945 3.768 0.684 + 1949SOL HW2 7420 0.993 3.694 0.822 + 1950SOL OW 7421 1.429 4.897 0.867 + 1950SOL HW1 7422 1.374 4.813 0.860 + 1950SOL HW2 7423 1.455 4.926 0.775 + 1951SOL OW 7424 1.466 4.314 0.992 + 1951SOL HW1 7425 1.436 4.219 0.999 + 1951SOL HW2 7426 1.539 4.330 1.058 + 1952SOL OW 7427 1.857 4.557 0.377 + 1952SOL HW1 7428 1.899 4.493 0.441 + 1952SOL HW2 7429 1.819 4.506 0.299 + 1953SOL OW 7430 0.488 5.109 0.174 + 1953SOL HW1 7431 0.401 5.094 0.221 + 1953SOL HW2 7432 0.471 5.135 0.079 + 1954SOL OW 7433 1.664 5.004 0.657 + 1954SOL HW1 7434 1.763 5.012 0.671 + 1954SOL HW2 7435 1.619 5.088 0.688 + 1955SOL OW 7436 1.390 4.299 0.078 + 1955SOL HW1 7437 1.336 4.278 0.159 + 1955SOL HW2 7438 1.481 4.258 0.087 + 1956SOL OW 7439 0.527 3.980 0.328 + 1956SOL HW1 7440 0.554 3.921 0.253 + 1956SOL HW2 7441 0.527 4.075 0.297 + 1957SOL OW 7442 1.754 4.947 1.588 + 1957SOL HW1 7443 1.845 4.908 1.575 + 1957SOL HW2 7444 1.762 5.043 1.612 + 1958SOL OW 7445 1.064 5.071 1.340 + 1958SOL HW1 7446 0.984 5.048 1.395 + 1958SOL HW2 7447 1.147 5.045 1.389 + 1959SOL OW 7448 1.592 5.353 1.625 + 1959SOL HW1 7449 1.619 5.387 1.535 + 1959SOL HW2 7450 1.671 5.315 1.671 + 1960SOL OW 7451 1.111 4.919 1.100 + 1960SOL HW1 7452 1.071 4.963 1.181 + 1960SOL HW2 7453 1.070 4.956 1.017 + 1961SOL OW 7454 1.638 4.823 1.079 + 1961SOL HW1 7455 1.643 4.904 1.138 + 1961SOL HW2 7456 1.552 4.825 1.028 + 1962SOL OW 7457 0.915 3.813 1.402 + 1962SOL HW1 7458 0.940 3.793 1.307 + 1962SOL HW2 7459 0.987 3.869 1.444 + 1963SOL OW 7460 0.980 4.840 1.719 + 1963SOL HW1 7461 0.881 4.846 1.729 + 1963SOL HW2 7462 1.003 4.760 1.663 + 1964SOL OW 7463 0.705 4.774 0.368 + 1964SOL HW1 7464 0.691 4.781 0.467 + 1964SOL HW2 7465 0.789 4.723 0.350 + 1965SOL OW 7466 0.410 4.537 1.251 + 1965SOL HW1 7467 0.496 4.549 1.301 + 1965SOL HW2 7468 0.368 4.450 1.278 + 1966SOL OW 7469 1.274 4.110 1.262 + 1966SOL HW1 7470 1.295 4.184 1.326 + 1966SOL HW2 7471 1.185 4.127 1.219 + 1967SOL OW 7472 0.064 5.288 1.331 + 1967SOL HW1 7473 0.018 5.370 1.297 + 1967SOL HW2 7474 0.162 5.307 1.340 + 1968SOL OW 7475 0.367 4.824 0.501 + 1968SOL HW1 7476 0.360 4.907 0.445 + 1968SOL HW2 7477 0.371 4.744 0.441 + 1969SOL OW 7478 0.566 4.261 0.865 + 1969SOL HW1 7479 0.578 4.327 0.791 + 1969SOL HW2 7480 0.612 4.295 0.948 + 1970SOL OW 7481 1.252 5.072 0.388 + 1970SOL HW1 7482 1.302 5.149 0.428 + 1970SOL HW2 7483 1.157 5.074 0.420 + 1971SOL OW 7484 1.272 5.169 1.142 + 1971SOL HW1 7485 1.319 5.182 1.229 + 1971SOL HW2 7486 1.206 5.095 1.151 + 1972SOL OW 7487 1.582 4.363 0.472 + 1972SOL HW1 7488 1.551 4.424 0.545 + 1972SOL HW2 7489 1.632 4.415 0.403 + 1973SOL OW 7490 0.354 5.234 1.329 + 1973SOL HW1 7491 0.333 5.190 1.242 + 1973SOL HW2 7492 0.451 5.260 1.332 + 1974SOL OW 7493 0.402 4.475 1.598 + 1974SOL HW1 7494 0.470 4.530 1.551 + 1974SOL HW2 7495 0.442 4.387 1.625 + 1975SOL OW 7496 1.587 4.503 1.670 + 1975SOL HW1 7497 1.495 4.541 1.665 + 1975SOL HW2 7498 1.647 4.550 1.605 + 1976SOL OW 7499 1.013 3.829 1.770 + 1976SOL HW1 7500 1.019 3.914 1.718 + 1976SOL HW2 7501 1.045 3.753 1.713 + 1977SOL OW 7502 0.504 3.774 1.740 + 1977SOL HW1 7503 0.462 3.717 1.670 + 1977SOL HW2 7504 0.438 3.843 1.772 + 1978SOL OW 7505 0.573 4.594 1.029 + 1978SOL HW1 7506 0.617 4.683 1.020 + 1978SOL HW2 7507 0.510 4.594 1.106 + 1979SOL OW 7508 1.360 4.586 1.045 + 1979SOL HW1 7509 1.285 4.586 0.979 + 1979SOL HW2 7510 1.397 4.494 1.054 + 1980SOL OW 7511 1.209 4.249 0.275 + 1980SOL HW1 7512 1.222 4.165 0.329 + 1980SOL HW2 7513 1.180 4.323 0.335 + 1981SOL OW 7514 0.307 3.937 1.231 + 1981SOL HW1 7515 0.284 3.974 1.321 + 1981SOL HW2 7516 0.277 3.842 1.225 + 1982SOL OW 7517 0.037 5.034 1.282 + 1982SOL HW1 7518 0.090 4.985 1.350 + 1982SOL HW2 7519 0.059 5.132 1.287 + 1983SOL OW 7520 0.732 4.358 1.064 + 1983SOL HW1 7521 0.791 4.332 0.988 + 1983SOL HW2 7522 0.704 4.454 1.053 + 1984SOL OW 7523 1.728 4.659 1.854 + 1984SOL HW1 7524 1.682 4.652 1.765 + 1984SOL HW2 7525 1.666 4.703 1.920 + 1985SOL OW 7526 0.307 3.787 0.618 + 1985SOL HW1 7527 0.296 3.881 0.651 + 1985SOL HW2 7528 0.302 3.724 0.695 + 1986SOL OW 7529 1.622 4.091 0.374 + 1986SOL HW1 7530 1.624 4.015 0.438 + 1986SOL HW2 7531 1.574 4.168 0.414 + 1987SOL OW 7532 1.023 4.490 0.966 + 1987SOL HW1 7533 1.038 4.511 1.062 + 1987SOL HW2 7534 0.993 4.395 0.957 + 1988SOL OW 7535 0.980 5.297 1.700 + 1988SOL HW1 7536 0.960 5.341 1.612 + 1988SOL HW2 7537 1.019 5.206 1.684 + 1989SOL OW 7538 1.859 5.242 1.605 + 1989SOL HW1 7539 1.873 5.269 1.510 + 1989SOL HW2 7540 1.942 5.264 1.658 + 1990SOL OW 7541 0.350 4.622 1.804 + 1990SOL HW1 7542 0.426 4.666 1.852 + 1990SOL HW2 7543 0.385 4.575 1.722 + 1991SOL OW 7544 1.540 3.998 0.125 + 1991SOL HW1 7545 1.479 3.923 0.148 + 1991SOL HW2 7546 1.562 4.050 0.208 + 1992SOL OW 7547 1.303 4.562 0.042 + 1992SOL HW1 7548 1.337 4.469 0.057 + 1992SOL HW2 7549 1.321 4.589 -0.053 + 1993SOL OW 7550 1.068 5.057 0.849 + 1993SOL HW1 7551 1.075 4.973 0.794 + 1993SOL HW2 7552 1.130 5.126 0.813 + 1994SOL OW 7553 0.319 4.534 0.949 + 1994SOL HW1 7554 0.412 4.570 0.954 + 1994SOL HW2 7555 0.313 4.449 1.001 + 1995SOL OW 7556 0.339 4.233 1.006 + 1995SOL HW1 7557 0.287 4.150 0.989 + 1995SOL HW2 7558 0.416 4.238 0.942 + 1996SOL OW 7559 1.138 4.104 1.678 + 1996SOL HW1 7560 1.093 4.167 1.742 + 1996SOL HW2 7561 1.231 4.135 1.661 + 1997SOL OW 7562 1.160 3.931 1.477 + 1997SOL HW1 7563 1.160 3.995 1.554 + 1997SOL HW2 7564 1.188 3.979 1.394 + 1998SOL OW 7565 0.008 5.050 0.200 + 1998SOL HW1 7566 -0.085 5.071 0.169 + 1998SOL HW2 7567 0.018 4.951 0.213 + 1999SOL OW 7568 0.088 5.525 0.927 + 1999SOL HW1 7569 0.046 5.439 0.900 + 1999SOL HW2 7570 0.182 5.528 0.893 + 2000SOL OW 7571 0.504 5.292 0.910 + 2000SOL HW1 7572 0.570 5.366 0.919 + 2000SOL HW2 7573 0.548 5.213 0.868 + 2001SOL OW 7574 1.002 4.520 1.238 + 2001SOL HW1 7575 1.043 4.488 1.324 + 2001SOL HW2 7576 0.906 4.493 1.235 + 2002SOL OW 7577 0.040 4.268 1.114 + 2002SOL HW1 7578 0.125 4.235 1.073 + 2002SOL HW2 7579 0.053 4.283 1.212 + 2003SOL OW 7580 0.189 4.244 1.722 + 2003SOL HW1 7581 0.248 4.204 1.652 + 2003SOL HW2 7582 0.131 4.315 1.681 + 2004SOL OW 7583 1.369 4.674 1.660 + 2004SOL HW1 7584 1.408 4.763 1.680 + 2004SOL HW2 7585 1.379 4.654 1.563 + 2005SOL OW 7586 0.815 4.296 0.325 + 2005SOL HW1 7587 0.822 4.207 0.279 + 2005SOL HW2 7588 0.721 4.330 0.317 + 2006SOL OW 7589 1.657 4.328 1.206 + 2006SOL HW1 7590 1.619 4.259 1.268 + 2006SOL HW2 7591 1.739 4.292 1.162 + 2007SOL OW 7592 0.252 5.288 1.744 + 2007SOL HW1 7593 0.222 5.345 1.820 + 2007SOL HW2 7594 0.245 5.191 1.770 + 2008SOL OW 7595 0.671 4.188 1.269 + 2008SOL HW1 7596 0.637 4.099 1.239 + 2008SOL HW2 7597 0.697 4.242 1.189 + 2009SOL OW 7598 0.930 5.402 1.465 + 2009SOL HW1 7599 0.906 5.384 1.370 + 2009SOL HW2 7600 0.960 5.496 1.475 + 2010SOL OW 7601 0.473 4.224 0.191 + 2010SOL HW1 7602 0.534 4.304 0.195 + 2010SOL HW2 7603 0.378 4.255 0.198 + 2011SOL OW 7604 0.159 4.861 1.466 + 2011SOL HW1 7605 0.181 4.800 1.542 + 2011SOL HW2 7606 0.169 4.812 1.380 + 2012SOL OW 7607 1.347 4.783 1.234 + 2012SOL HW1 7608 1.371 4.720 1.160 + 2012SOL HW2 7609 1.257 4.823 1.216 + 2013SOL OW 7610 1.302 4.579 0.309 + 2013SOL HW1 7611 1.216 4.548 0.351 + 2013SOL HW2 7612 1.298 4.565 0.210 + 2014SOL OW 7613 1.759 5.471 1.154 + 2014SOL HW1 7614 1.820 5.501 1.081 + 2014SOL HW2 7615 1.721 5.382 1.132 + 2015SOL OW 7616 1.252 5.455 1.128 + 2015SOL HW1 7617 1.336 5.460 1.074 + 2015SOL HW2 7618 1.229 5.359 1.146 + 2016SOL OW 7619 0.083 4.982 1.022 + 2016SOL HW1 7620 0.078 4.981 1.122 + 2016SOL HW2 7621 0.000 4.941 0.984 + 2017SOL OW 7622 0.688 5.386 1.716 + 2017SOL HW1 7623 0.632 5.467 1.725 + 2017SOL HW2 7624 0.740 5.390 1.630 + 2018SOL OW 7625 0.903 3.810 0.133 + 2018SOL HW1 7626 0.954 3.811 0.047 + 2018SOL HW2 7627 0.959 3.768 0.204 + 2019SOL OW 7628 1.726 3.859 0.523 + 2019SOL HW1 7629 1.799 3.842 0.456 + 2019SOL HW2 7630 1.695 3.772 0.561 + 2020SOL OW 7631 1.388 5.297 0.477 + 2020SOL HW1 7632 1.455 5.309 0.403 + 2020SOL HW2 7633 1.348 5.386 0.500 + 2021SOL OW 7634 0.130 5.518 1.851 + 2021SOL HW1 7635 0.089 5.444 1.904 + 2021SOL HW2 7636 0.194 5.569 1.909 + 2022SOL OW 7637 1.280 4.651 0.672 + 2022SOL HW1 7638 1.340 4.570 0.674 + 2022SOL HW2 7639 1.320 4.720 0.612 + 2023SOL OW 7640 0.830 4.997 1.422 + 2023SOL HW1 7641 0.825 5.030 1.517 + 2023SOL HW2 7642 0.744 5.016 1.376 + 2024SOL OW 7643 0.672 5.340 0.154 + 2024SOL HW1 7644 0.681 5.350 0.055 + 2024SOL HW2 7645 0.632 5.251 0.175 + 2025SOL OW 7646 1.650 5.444 1.394 + 2025SOL HW1 7647 1.703 5.454 1.310 + 2025SOL HW2 7648 1.623 5.534 1.428 + 2026SOL OW 7649 1.841 3.899 0.963 + 2026SOL HW1 7650 1.880 3.814 0.927 + 2026SOL HW2 7651 1.743 3.901 0.944 + 2027SOL OW 7652 0.263 4.050 0.720 + 2027SOL HW1 7653 0.184 4.101 0.686 + 2027SOL HW2 7654 0.254 4.035 0.818 + 2028SOL OW 7655 1.194 5.336 0.031 + 2028SOL HW1 7656 1.200 5.243 0.068 + 2028SOL HW2 7657 1.135 5.336 -0.049 + 2029SOL OW 7658 0.822 4.726 1.372 + 2029SOL HW1 7659 0.862 4.725 1.280 + 2029SOL HW2 7660 0.832 4.818 1.412 + 2030SOL OW 7661 0.916 4.634 0.291 + 2030SOL HW1 7662 0.979 4.672 0.223 + 2030SOL HW2 7663 0.956 4.551 0.330 + 2031SOL OW 7664 1.504 5.331 0.044 + 2031SOL HW1 7665 1.412 5.368 0.051 + 2031SOL HW2 7666 1.542 5.351 -0.046 + 2032SOL OW 7667 0.372 5.012 1.490 + 2032SOL HW1 7668 0.359 5.105 1.456 + 2032SOL HW2 7669 0.288 4.960 1.477 + 2033SOL OW 7670 1.614 5.016 1.289 + 2033SOL HW1 7671 1.674 5.019 1.369 + 2033SOL HW2 7672 1.539 5.080 1.302 + 2034SOL OW 7673 1.039 4.822 0.696 + 2034SOL HW1 7674 0.969 4.775 0.750 + 2034SOL HW2 7675 1.098 4.754 0.653 + 2035SOL OW 7676 1.014 3.960 0.971 + 2035SOL HW1 7677 1.006 3.924 0.878 + 2035SOL HW2 7678 1.012 3.884 1.036 + 2036SOL OW 7679 0.590 5.211 0.491 + 2036SOL HW1 7680 0.632 5.153 0.421 + 2036SOL HW2 7681 0.546 5.290 0.447 + 2037SOL OW 7682 1.709 4.109 1.381 + 2037SOL HW1 7683 1.782 4.178 1.385 + 2037SOL HW2 7684 1.737 4.034 1.322 + 2038SOL OW 7685 0.255 5.072 0.290 + 2038SOL HW1 7686 0.159 5.073 0.263 + 2038SOL HW2 7687 0.267 5.125 0.374 + 2039SOL OW 7688 0.105 4.737 1.726 + 2039SOL HW1 7689 0.028 4.704 1.780 + 2039SOL HW2 7690 0.190 4.707 1.768 + 2040SOL OW 7691 0.672 3.927 1.489 + 2040SOL HW1 7692 0.762 3.911 1.449 + 2040SOL HW2 7693 0.680 3.932 1.588 + 2041SOL OW 7694 0.075 4.069 0.033 + 2041SOL HW1 7695 -0.017 4.041 0.004 + 2041SOL HW2 7696 0.106 4.146 -0.023 + 2042SOL OW 7697 1.440 4.580 1.398 + 2042SOL HW1 7698 1.383 4.632 1.335 + 2042SOL HW2 7699 1.536 4.592 1.374 + 2043SOL OW 7700 0.072 3.890 0.318 + 2043SOL HW1 7701 0.055 3.973 0.264 + 2043SOL HW2 7702 0.162 3.853 0.296 + 2044SOL OW 7703 1.183 5.059 0.119 + 2044SOL HW1 7704 1.084 5.048 0.121 + 2044SOL HW2 7705 1.217 5.074 0.212 + 2045SOL OW 7706 0.613 4.566 1.431 + 2045SOL HW1 7707 0.669 4.647 1.414 + 2045SOL HW2 7708 0.672 4.486 1.434 + 2046SOL OW 7709 1.493 5.491 0.959 + 2046SOL HW1 7710 1.526 5.555 0.890 + 2046SOL HW2 7711 1.559 5.485 1.034 + 2047SOL OW 7712 0.716 4.289 1.708 + 2047SOL HW1 7713 0.735 4.354 1.782 + 2047SOL HW2 7714 0.776 4.209 1.717 + 2048SOL OW 7715 1.450 4.944 1.633 + 2048SOL HW1 7716 1.441 4.934 1.732 + 2048SOL HW2 7717 1.546 4.937 1.607 + 2049SOL OW 7718 0.390 5.465 1.560 + 2049SOL HW1 7719 0.299 5.506 1.558 + 2049SOL HW2 7720 0.383 5.371 1.592 + 2050SOL OW 7721 1.674 4.607 1.254 + 2050SOL HW1 7722 1.647 4.518 1.217 + 2050SOL HW2 7723 1.675 4.675 1.181 + 2051SOL OW 7724 1.225 4.049 0.449 + 2051SOL HW1 7725 1.290 3.975 0.438 + 2051SOL HW2 7726 1.245 4.099 0.533 + 2052SOL OW 7727 0.594 4.469 0.652 + 2052SOL HW1 7728 0.644 4.554 0.633 + 2052SOL HW2 7729 0.506 4.471 0.604 + 2053SOL OW 7730 1.777 4.066 1.642 + 2053SOL HW1 7731 1.760 4.097 1.548 + 2053SOL HW2 7732 1.693 4.029 1.680 + 2054SOL OW 7733 1.730 4.658 1.517 + 2054SOL HW1 7734 1.768 4.749 1.532 + 2054SOL HW2 7735 1.722 4.641 1.418 + 2055SOL OW 7736 0.859 5.098 0.016 + 2055SOL HW1 7737 0.813 5.113 0.104 + 2055SOL HW2 7738 0.903 5.183 -0.014 + 2056SOL OW 7739 0.661 5.514 0.953 + 2056SOL HW1 7740 0.615 5.602 0.940 + 2056SOL HW2 7741 0.760 5.526 0.946 + 2057SOL OW 7742 0.859 4.680 0.861 + 2057SOL HW1 7743 0.913 4.611 0.909 + 2057SOL HW2 7744 0.827 4.749 0.927 + 2058SOL OW 7745 1.083 4.708 0.087 + 2058SOL HW1 7746 1.060 4.761 0.005 + 2058SOL HW2 7747 1.164 4.652 0.068 + 2059SOL OW 7748 1.861 5.293 0.851 + 2059SOL HW1 7749 1.790 5.281 0.781 + 2059SOL HW2 7750 1.862 5.214 0.911 + 2060SOL OW 7751 0.221 5.038 1.844 + 2060SOL HW1 7752 0.156 4.965 1.823 + 2060SOL HW2 7753 0.225 5.052 1.942 + 2061SOL OW 7754 0.079 4.964 0.653 + 2061SOL HW1 7755 0.078 4.917 0.741 + 2061SOL HW2 7756 0.161 4.936 0.602 + 2062SOL OW 7757 0.672 5.115 1.624 + 2062SOL HW1 7758 0.594 5.065 1.662 + 2062SOL HW2 7759 0.669 5.210 1.655 + 2063SOL OW 7760 1.824 3.916 1.227 + 2063SOL HW1 7761 1.820 3.826 1.271 + 2063SOL HW2 7762 1.827 3.905 1.128 + 2064SOL OW 7763 0.428 4.148 0.520 + 2064SOL HW1 7764 0.458 4.076 0.458 + 2064SOL HW2 7765 0.389 4.108 0.603 + 2065SOL OW 7766 1.705 5.211 1.104 + 2065SOL HW1 7767 1.612 5.186 1.077 + 2065SOL HW2 7768 1.731 5.161 1.186 + 2066SOL OW 7769 0.317 4.271 1.280 + 2066SOL HW1 7770 0.355 4.212 1.352 + 2066SOL HW2 7771 0.357 4.245 1.192 + 2067SOL OW 7772 0.812 5.310 0.687 + 2067SOL HW1 7773 0.844 5.320 0.593 + 2067SOL HW2 7774 0.733 5.248 0.689 + 2068SOL OW 7775 1.424 3.938 1.112 + 2068SOL HW1 7776 1.476 3.873 1.167 + 2068SOL HW2 7777 1.375 4.001 1.173 + 2069SOL OW 7778 1.001 3.758 1.154 + 2069SOL HW1 7779 0.938 3.686 1.123 + 2069SOL HW2 7780 1.094 3.722 1.154 + 2070SOL OW 7781 0.770 5.054 0.301 + 2070SOL HW1 7782 0.724 4.967 0.318 + 2070SOL HW2 7783 0.861 5.051 0.342 + 2071SOL OW 7784 0.618 5.291 1.284 + 2071SOL HW1 7785 0.613 5.373 1.341 + 2071SOL HW2 7786 0.707 5.288 1.239 + 2072SOL OW 7787 1.352 3.776 0.168 + 2072SOL HW1 7788 1.387 3.735 0.084 + 2072SOL HW2 7789 1.262 3.738 0.188 + 2073SOL OW 7790 1.300 4.177 0.691 + 2073SOL HW1 7791 1.241 4.257 0.695 + 2073SOL HW2 7792 1.315 4.142 0.784 + 2074SOL OW 7793 1.593 3.945 0.882 + 2074SOL HW1 7794 1.509 3.944 0.936 + 2074SOL HW2 7795 1.595 4.028 0.826 + 2075SOL OW 7796 0.039 4.801 0.300 + 2075SOL HW1 7797 0.138 4.790 0.291 + 2075SOL HW2 7798 -0.001 4.715 0.332 + 2076SOL OW 7799 0.875 5.370 0.337 + 2076SOL HW1 7800 0.798 5.335 0.283 + 2076SOL HW2 7801 0.843 5.441 0.399 + 2077SOL OW 7802 0.230 4.352 1.975 + 2077SOL HW1 7803 0.137 4.350 2.012 + 2077SOL HW2 7804 0.231 4.313 1.883 + 2078SOL OW 7805 0.225 3.999 2.858 + 2078SOL HW1 7806 0.260 3.982 2.950 + 2078SOL HW2 7807 0.137 3.954 2.846 + 2079SOL OW 7808 0.019 4.092 2.509 + 2079SOL HW1 7809 -0.063 4.135 2.548 + 2079SOL HW2 7810 -0.009 4.019 2.446 + 2080SOL OW 7811 0.569 4.999 3.027 + 2080SOL HW1 7812 0.476 4.992 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2561SOL HW1 9255 0.427 4.334 6.063 + 2561SOL HW2 9256 0.288 4.413 6.099 + 2562SOL OW 9257 0.614 3.846 5.703 + 2562SOL HW1 9258 0.712 3.824 5.710 + 2562SOL HW2 9259 0.583 3.829 5.610 + 2563SOL OW 9260 0.781 3.988 7.335 + 2563SOL HW1 9261 0.848 3.927 7.378 + 2563SOL HW2 9262 0.708 4.007 7.400 + 2564SOL OW 9263 0.888 5.238 6.781 + 2564SOL HW1 9264 0.865 5.213 6.687 + 2564SOL HW2 9265 0.949 5.169 6.820 + 2565SOL OW 9266 1.351 4.314 7.019 + 2565SOL HW1 9267 1.379 4.271 7.104 + 2565SOL HW2 9268 1.376 4.410 7.020 + 2566SOL OW 9269 0.803 5.126 6.510 + 2566SOL HW1 9270 0.893 5.140 6.468 + 2566SOL HW2 9271 0.732 5.128 6.439 + 2567SOL OW 9272 0.922 4.227 6.485 + 2567SOL HW1 9273 0.897 4.218 6.389 + 2567SOL HW2 9274 0.970 4.145 6.516 + 2568SOL OW 9275 0.539 3.788 6.098 + 2568SOL HW1 9276 0.458 3.789 6.156 + 2568SOL HW2 9277 0.542 3.871 6.043 + 2569SOL OW 9278 1.434 4.912 5.627 + 2569SOL HW1 9279 1.466 4.836 5.684 + 2569SOL HW2 9280 1.342 4.939 5.657 + 2570SOL OW 9281 0.297 3.759 5.757 + 2570SOL 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6768SOL HW121876 4.200 1.268 4.852 + 6768SOL HW221877 4.304 1.364 4.933 + 6769SOL OW21878 5.279 1.511 4.427 + 6769SOL HW121879 5.222 1.495 4.508 + 6769SOL HW221880 5.220 1.521 4.347 + 6770SOL OW21881 4.859 0.703 4.441 + 6770SOL HW121882 4.916 0.781 4.416 + 6770SOL HW221883 4.799 0.729 4.517 + 6771SOL OW21884 5.479 0.607 3.955 + 6771SOL HW121885 5.467 0.594 3.856 + 6771SOL HW221886 5.449 0.526 4.004 + 6772SOL OW21887 4.492 1.144 4.747 + 6772SOL HW121888 4.414 1.161 4.807 + 6772SOL HW221889 4.526 1.231 4.711 + 6773SOL OW21890 4.574 0.798 5.547 + 6773SOL HW121891 4.570 0.874 5.612 + 6773SOL HW221892 4.596 0.834 5.456 + 6774SOL OW21893 4.409 1.012 4.389 + 6774SOL HW121894 4.478 0.996 4.459 + 6774SOL HW221895 4.336 1.069 4.427 + 6775SOL OW21896 4.410 1.161 5.527 + 6775SOL HW121897 4.470 1.240 5.541 + 6775SOL HW221898 4.324 1.192 5.486 + 6776SOL OW21899 4.059 1.435 4.785 + 6776SOL HW121900 3.981 1.404 4.732 + 6776SOL HW221901 4.117 1.493 4.728 + 6777SOL OW21902 5.184 1.505 5.063 + 6777SOL 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3.732 1.500 3.862 + 6786SOL HW221931 3.718 1.654 3.916 + 6787SOL OW21932 5.413 0.922 4.336 + 6787SOL HW121933 5.508 0.893 4.344 + 6787SOL HW221934 5.405 0.987 4.261 + 6788SOL OW21935 5.365 1.108 4.156 + 6788SOL HW121936 5.451 1.110 4.104 + 6788SOL HW221937 5.379 1.155 4.244 + 6789SOL OW21938 3.837 0.737 5.321 + 6789SOL HW121939 3.925 0.724 5.366 + 6789SOL HW221940 3.824 0.834 5.299 + 6790SOL OW21941 4.337 1.365 4.450 + 6790SOL HW121942 4.288 1.278 4.459 + 6790SOL HW221943 4.314 1.408 4.363 + 6791SOL OW21944 5.017 1.228 5.147 + 6791SOL HW121945 5.054 1.155 5.089 + 6791SOL HW221946 5.069 1.233 5.232 + 6792SOL OW21947 4.533 0.004 4.226 + 6792SOL HW121948 4.573 0.095 4.217 + 6792SOL HW221949 4.433 0.012 4.232 + 6793SOL OW21950 3.921 0.976 4.988 + 6793SOL HW121951 4.010 0.931 4.974 + 6793SOL HW221952 3.848 0.911 4.969 + 6794SOL OW21953 5.249 0.999 3.914 + 6794SOL HW121954 5.186 0.923 3.927 + 6794SOL HW221955 5.297 1.017 4.000 + 6795SOL OW21956 4.911 1.792 5.340 + 6795SOL HW121957 4.935 1.852 5.264 + 6795SOL HW221958 4.918 1.697 5.310 + 6796SOL OW21959 4.041 0.251 5.525 + 6796SOL HW121960 4.112 0.322 5.531 + 6796SOL HW221961 3.953 0.290 5.553 + 6797SOL OW21962 5.190 1.417 4.677 + 6797SOL HW121963 5.131 1.423 4.757 + 6797SOL HW221964 5.175 1.329 4.631 + 6798SOL OW21965 4.322 0.729 3.994 + 6798SOL HW121966 4.346 0.798 3.926 + 6798SOL HW221967 4.244 0.762 4.048 + 6799SOL OW21968 5.005 0.345 4.668 + 6799SOL HW121969 4.919 0.295 4.655 + 6799SOL HW221970 5.067 0.291 4.724 + 6800SOL OW21971 4.531 0.605 5.189 + 6800SOL HW121972 4.484 0.602 5.278 + 6800SOL HW221973 4.480 0.550 5.123 + 6801SOL OW21974 5.118 0.469 5.398 + 6801SOL HW121975 5.098 0.512 5.486 + 6801SOL HW221976 5.196 0.407 5.407 + 6802SOL OW21977 4.697 0.890 5.296 + 6802SOL HW121978 4.743 0.806 5.267 + 6802SOL HW221979 4.641 0.924 5.221 + 6803SOL OW21980 4.715 0.410 4.966 + 6803SOL HW121981 4.638 0.444 5.020 + 6803SOL HW221982 4.681 0.359 4.887 + 6804SOL OW21983 4.765 0.701 4.153 + 6804SOL HW121984 4.791 0.697 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6.180 0.745 6.238 +10005SOL HW131587 6.230 0.830 6.219 +10005SOL HW231588 6.092 0.747 6.190 +10006SOL OW31589 7.316 0.934 7.103 +10006SOL HW131590 7.354 1.025 7.118 +10006SOL HW231591 7.308 0.917 7.004 +10007SOL OW31592 6.445 1.374 5.602 +10007SOL HW131593 6.399 1.389 5.690 +10007SOL HW231594 6.489 1.459 5.572 +10008SOL OW31595 6.247 1.790 6.539 +10008SOL HW131596 6.201 1.878 6.526 +10008SOL HW231597 6.346 1.802 6.532 +10009SOL OW31598 6.445 0.956 6.447 +10009SOL HW131599 6.499 0.887 6.495 +10009SOL HW231600 6.413 1.025 6.513 +10010SOL OW31601 6.669 0.984 5.673 +10010SOL HW131602 6.646 1.037 5.591 +10010SOL HW231603 6.750 0.928 5.654 +10011SOL OW31604 7.447 1.569 6.437 +10011SOL HW131605 7.376 1.557 6.367 +10011SOL HW231606 7.448 1.490 6.497 +10012SOL OW31607 5.665 1.240 6.239 +10012SOL HW131608 5.664 1.193 6.327 +10012SOL HW231609 5.747 1.212 6.188 +10013SOL OW31610 6.258 1.391 7.210 +10013SOL HW131611 6.180 1.341 7.248 +10013SOL HW231612 6.255 1.486 7.241 +10014SOL OW31613 7.410 0.192 6.813 +10014SOL HW131614 7.406 0.102 6.857 +10014SOL HW231615 7.413 0.181 6.714 +10015SOL OW31616 6.014 0.424 6.106 +10015SOL HW131617 6.044 0.352 6.044 +10015SOL HW231618 5.975 0.384 6.189 +10016SOL OW31619 5.903 0.547 6.866 +10016SOL HW131620 5.941 0.488 6.938 +10016SOL HW231621 5.943 0.521 6.778 +10017SOL OW31622 6.398 1.586 6.273 +10017SOL HW131623 6.430 1.596 6.179 +10017SOL HW231624 6.319 1.524 6.275 +10018SOL OW31625 7.010 0.214 6.698 +10018SOL HW131626 7.062 0.149 6.753 +10018SOL HW231627 6.961 0.277 6.759 +10019SOL OW31628 6.587 0.034 6.740 +10019SOL HW131629 6.524 -0.038 6.709 +10019SOL HW231630 6.680 -0.002 6.740 +10020SOL OW31631 6.356 1.330 5.887 +10020SOL HW131632 6.310 1.243 5.904 +10020SOL HW231633 6.447 1.327 5.928 +10021SOL OW31634 6.204 1.567 6.870 +10021SOL HW131635 6.199 1.649 6.927 +10021SOL HW231636 6.293 1.564 6.825 +10022SOL OW31637 6.938 0.052 5.754 +10022SOL HW131638 6.973 0.011 5.670 +10022SOL HW231639 6.848 0.014 5.774 +10023SOL OW31640 6.886 0.453 6.277 +10023SOL HW131641 6.827 0.533 6.281 +10023SOL HW231642 6.901 0.418 6.370 +10024SOL OW31643 7.179 0.221 6.468 +10024SOL HW131644 7.095 0.220 6.522 +10024SOL HW231645 7.181 0.304 6.412 +10025SOL OW31646 5.625 1.077 5.886 +10025SOL HW131647 5.724 1.066 5.877 +10025SOL HW231648 5.585 0.991 5.918 +10026SOL OW31649 6.461 1.646 5.923 +10026SOL HW131650 6.384 1.611 5.869 +10026SOL HW231651 6.429 1.717 5.985 +10027SOL OW31652 5.816 2.490 0.113 +10027SOL HW131653 5.723 2.488 0.150 +10027SOL HW231654 5.817 2.451 0.021 +10028SOL OW31655 5.811 2.137 0.996 +10028SOL HW131656 5.846 2.120 1.088 +10028SOL HW231657 5.723 2.092 0.984 +10029SOL OW31658 5.605 2.230 0.647 +10029SOL HW131659 5.523 2.273 0.686 +10029SOL HW231660 5.577 2.157 0.584 +10030SOL OW31661 6.155 3.137 1.165 +10030SOL HW131662 6.062 3.130 1.128 +10030SOL HW231663 6.166 3.226 1.209 +10031SOL OW31664 7.141 3.373 0.703 +10031SOL HW131665 7.084 3.357 0.784 +10031SOL HW231666 7.082 3.383 0.623 +10032SOL OW31667 6.721 2.565 0.717 +10032SOL HW131668 6.778 2.643 0.692 +10032SOL HW231669 6.661 2.591 0.793 +10033SOL OW31670 7.341 2.469 0.231 +10033SOL HW131671 7.329 2.456 0.132 +10033SOL HW231672 7.311 2.388 0.280 +10034SOL OW31673 6.354 3.006 1.023 +10034SOL HW131674 6.276 3.023 1.083 +10034SOL HW231675 6.388 3.093 0.987 +10035SOL OW31676 6.436 2.660 1.823 +10035SOL HW131677 6.432 2.736 1.888 +10035SOL HW231678 6.458 2.696 1.732 +10036SOL OW31679 6.271 2.874 0.665 +10036SOL HW131680 6.340 2.858 0.735 +10036SOL HW231681 6.198 2.931 0.703 +10037SOL OW31682 6.272 3.023 1.803 +10037SOL HW131683 6.332 3.102 1.817 +10037SOL HW231684 6.186 3.054 1.762 +10038SOL OW31685 5.921 3.297 1.061 +10038SOL HW131686 5.843 3.266 1.008 +10038SOL HW231687 5.979 3.355 1.004 +10039SOL OW31688 7.046 3.367 1.339 +10039SOL HW131689 7.070 3.461 1.365 +10039SOL HW231690 7.030 3.313 1.421 +10040SOL OW31691 6.024 2.254 1.499 +10040SOL HW131692 6.106 2.198 1.508 +10040SOL HW231693 5.943 2.196 1.503 +10041SOL OW31694 5.817 3.575 0.483 +10041SOL HW131695 5.851 3.652 0.537 +10041SOL HW231696 5.861 3.575 0.393 +10042SOL OW31697 6.713 3.203 1.690 +10042SOL HW131698 6.760 3.203 1.778 +10042SOL HW231699 6.665 3.116 1.679 +10043SOL OW31700 5.816 3.296 0.538 +10043SOL HW131701 5.790 3.392 0.538 +10043SOL HW231702 5.745 3.242 0.583 +10044SOL OW31703 5.826 2.953 0.886 +10044SOL HW131704 5.840 2.869 0.938 +10044SOL HW231705 5.771 3.017 0.941 +10045SOL OW31706 6.206 3.648 1.439 +10045SOL HW131707 6.114 3.631 1.474 +10045SOL HW231708 6.234 3.740 1.465 +10046SOL OW31709 6.192 2.826 0.123 +10046SOL HW131710 6.199 2.910 0.069 +10046SOL HW231711 6.238 2.839 0.211 +10047SOL OW31712 7.180 1.976 1.480 +10047SOL HW131713 7.162 2.043 1.408 +10047SOL HW231714 7.177 2.022 1.569 +10048SOL OW31715 5.708 2.505 0.563 +10048SOL HW131716 5.663 2.417 0.580 +10048SOL HW231717 5.707 2.559 0.647 +10049SOL OW31718 5.613 3.458 0.117 +10049SOL HW131719 5.594 3.362 0.138 +10049SOL HW231720 5.580 3.516 0.192 +10050SOL OW31721 7.275 2.784 0.612 +10050SOL HW131722 7.370 2.755 0.620 +10050SOL HW231723 7.267 2.849 0.537 +10051SOL OW31724 5.699 2.599 1.597 +10051SOL HW131725 5.787 2.586 1.642 +10051SOL HW231726 5.686 2.696 1.575 +10052SOL OW31727 6.199 3.227 0.726 +10052SOL HW131728 6.150 3.140 0.735 +10052SOL HW231729 6.176 3.270 0.639 +10053SOL OW31730 6.879 3.090 1.423 +10053SOL HW131731 6.916 3.017 1.365 +10053SOL HW231732 6.931 3.095 1.508 +10054SOL OW31733 6.395 1.866 0.502 +10054SOL HW131734 6.435 1.957 0.493 +10054SOL HW231735 6.295 1.874 0.508 +10055SOL OW31736 5.783 2.838 1.264 +10055SOL HW131737 5.872 2.793 1.250 +10055SOL HW231738 5.710 2.773 1.245 +10056SOL OW31739 7.111 2.861 0.190 +10056SOL HW131740 7.048 2.785 0.203 +10056SOL HW231741 7.159 2.879 0.276 +10057SOL OW31742 6.773 3.654 1.616 +10057SOL HW131743 6.797 3.714 1.540 +10057SOL HW231744 6.780 3.559 1.586 +10058SOL OW31745 5.903 2.113 1.801 +10058SOL HW131746 5.974 2.184 1.807 +10058SOL HW231747 5.815 2.152 1.829 +10059SOL OW31748 7.052 3.279 0.953 +10059SOL HW131749 6.993 3.285 1.033 +10059SOL HW231750 7.037 3.191 0.907 +10060SOL OW31751 7.253 3.576 0.572 +10060SOL HW131752 7.212 3.553 0.484 +10060SOL HW231753 7.235 3.502 0.637 +10061SOL OW31754 6.184 2.591 0.270 +10061SOL HW131755 6.208 2.660 0.202 +10061SOL HW231756 6.106 2.624 0.324 +10062SOL OW31757 6.867 2.207 0.944 +10062SOL HW131758 6.781 2.157 0.931 +10062SOL HW231759 6.929 2.153 1.000 +10063SOL OW31760 7.162 3.524 0.307 +10063SOL HW131761 7.251 3.570 0.310 +10063SOL HW231762 7.141 3.500 0.212 +10064SOL OW31763 6.393 2.467 1.465 +10064SOL HW131764 6.346 2.464 1.554 +10064SOL HW231765 6.342 2.412 1.399 +10065SOL OW31766 6.980 2.331 1.674 +10065SOL HW131767 6.960 2.374 1.762 +10065SOL HW231768 7.058 2.269 1.683 +10066SOL OW31769 6.559 2.752 1.572 +10066SOL HW131770 6.605 2.668 1.543 +10066SOL HW231771 6.503 2.786 1.497 +10067SOL OW31772 6.577 2.272 1.242 +10067SOL HW131773 6.500 2.306 1.296 +10067SOL HW231774 6.543 2.221 1.163 +10068SOL OW31775 6.627 2.563 0.429 +10068SOL HW131776 6.653 2.559 0.525 +10068SOL HW231777 6.542 2.512 0.415 +10069SOL OW31778 5.662 2.673 0.789 +10069SOL HW131779 5.761 2.661 0.798 +10069SOL HW231780 5.638 2.768 0.810 +10070SOL OW31781 5.716 3.683 1.571 +10070SOL HW131782 5.706 3.668 1.670 +10070SOL HW231783 5.630 3.719 1.535 +10071SOL OW31784 6.451 2.210 0.195 +10071SOL HW131785 6.510 2.273 0.146 +10071SOL HW231786 6.470 2.116 0.166 +10072SOL OW31787 7.305 2.447 1.831 +10072SOL HW131788 7.279 2.536 1.795 +10072SOL HW231789 7.303 2.379 1.758 +10073SOL OW31790 6.948 3.006 0.545 +10073SOL HW131791 7.031 2.977 0.497 +10073SOL HW231792 6.899 3.073 0.489 +10074SOL OW31793 6.136 2.058 0.885 +10074SOL HW131794 6.131 2.053 0.985 +10074SOL HW231795 6.138 2.154 0.856 +10075SOL OW31796 6.594 3.318 0.477 +10075SOL HW131797 6.548 3.390 0.425 +10075SOL HW231798 6.590 3.338 0.575 +10076SOL OW31799 5.937 3.663 0.853 +10076SOL HW131800 5.987 3.577 0.859 +10076SOL HW231801 6.002 3.740 0.850 +10077SOL OW31802 7.381 2.928 0.873 +10077SOL HW131803 7.319 2.913 0.797 +10077SOL HW231804 7.329 2.939 0.958 +10078SOL OW31805 6.813 3.412 1.506 +10078SOL HW131806 6.819 3.335 1.570 +10078SOL HW231807 6.761 3.386 1.426 +10079SOL OW31808 5.907 2.805 0.242 +10079SOL HW131809 5.989 2.844 0.200 +10079SOL HW231810 5.880 2.723 0.193 +10080SOL OW31811 7.044 2.597 0.728 +10080SOL HW131812 7.039 2.532 0.803 +10080SOL HW231813 7.124 2.656 0.741 +10081SOL OW31814 6.047 3.128 1.727 +10081SOL HW131815 5.997 3.129 1.641 +10081SOL HW231816 5.984 3.110 1.803 +10082SOL OW31817 6.697 3.638 0.237 +10082SOL HW131818 6.637 3.576 0.287 +10082SOL HW231819 6.728 3.594 0.152 +10083SOL OW31820 5.788 2.147 1.498 +10083SOL HW131821 5.708 2.207 1.485 +10083SOL HW231822 5.778 2.098 1.584 +10084SOL OW31823 6.050 3.605 0.323 +10084SOL HW131824 6.083 3.644 0.409 +10084SOL HW231825 6.126 3.598 0.258 +10085SOL OW31826 6.986 1.969 0.426 +10085SOL HW131827 6.962 1.932 0.336 +10085SOL HW231828 7.085 1.985 0.430 +10086SOL OW31829 5.835 3.647 1.241 +10086SOL HW131830 5.892 3.582 1.291 +10086SOL HW231831 5.819 3.614 1.148 +10087SOL OW31832 6.526 3.560 0.904 +10087SOL HW131833 6.606 3.503 0.925 +10087SOL HW231834 6.477 3.520 0.827 +10088SOL OW31835 5.968 2.562 0.480 +10088SOL HW131836 6.013 2.472 0.477 +10088SOL HW231837 5.874 2.551 0.513 +10089SOL OW31838 7.133 2.084 1.729 +10089SOL HW131839 7.128 2.121 1.821 +10089SOL HW231840 7.061 2.015 1.717 +10090SOL OW31841 6.200 1.984 0.117 +10090SOL HW131842 6.298 1.962 0.124 +10090SOL HW231843 6.169 1.967 0.024 +10091SOL OW31844 6.367 2.126 1.749 +10091SOL HW131845 6.434 2.065 1.792 +10091SOL HW231846 6.294 2.145 1.814 +10092SOL OW31847 6.474 3.376 1.195 +10092SOL HW131848 6.451 3.351 1.101 +10092SOL HW231849 6.535 3.307 1.234 +10093SOL OW31850 6.937 2.452 1.433 +10093SOL HW131851 6.965 2.409 1.518 +10093SOL HW231852 6.962 2.548 1.434 +10094SOL OW31853 6.389 3.264 0.924 +10094SOL HW131854 6.479 3.278 0.882 +10094SOL HW231855 6.318 3.266 0.853 +10095SOL OW31856 6.508 2.365 0.899 +10095SOL HW131857 6.483 2.356 0.803 +10095SOL HW231858 6.556 2.283 0.930 +10096SOL OW31859 6.125 1.926 0.512 +10096SOL HW131860 6.044 1.927 0.570 +10096SOL HW231861 6.128 2.009 0.457 +10097SOL OW31862 7.020 3.050 0.041 +10097SOL HW131863 7.052 2.974 0.098 +10097SOL HW231864 6.928 3.077 0.071 +10098SOL OW31865 5.883 1.897 0.171 +10098SOL HW131866 5.932 1.981 0.150 +10098SOL HW231867 5.945 1.832 0.216 +10099SOL OW31868 6.521 2.098 0.480 +10099SOL HW131869 6.473 2.139 0.402 +10099SOL HW231870 6.620 2.096 0.461 +10100SOL OW31871 6.662 2.545 1.464 +10100SOL HW131872 6.582 2.484 1.467 +10100SOL HW231873 6.743 2.492 1.440 +10101SOL OW31874 6.813 3.432 0.793 +10101SOL HW131875 6.834 3.506 0.728 +10101SOL HW231876 6.881 3.432 0.866 +10102SOL OW31877 6.045 3.014 0.741 +10102SOL HW131878 5.974 2.987 0.806 +10102SOL HW231879 6.019 2.986 0.648 +10103SOL OW31880 6.857 3.659 0.591 +10103SOL HW131881 6.901 3.723 0.527 +10103SOL HW231882 6.807 3.711 0.661 +10104SOL OW31883 6.618 2.411 0.016 +10104SOL HW131884 6.577 2.493 -0.023 +10104SOL HW231885 6.682 2.437 0.089 +10105SOL OW31886 5.664 2.418 1.386 +10105SOL HW131887 5.756 2.417 1.345 +10105SOL HW231888 5.658 2.492 1.453 +10106SOL OW31889 6.147 2.084 1.147 +10106SOL HW131890 6.185 2.000 1.184 +10106SOL HW231891 6.059 2.103 1.191 +10107SOL OW31892 6.452 2.316 0.642 +10107SOL HW131893 6.420 2.388 0.580 +10107SOL HW231894 6.476 2.235 0.589 +10108SOL OW31895 6.603 1.901 0.753 +10108SOL HW131896 6.531 1.906 0.684 +10108SOL HW231897 6.579 1.832 0.822 +10109SOL OW31898 7.015 3.035 0.867 +10109SOL HW131899 6.960 2.951 0.860 +10109SOL HW231900 7.041 3.064 0.775 +10110SOL OW31901 7.052 2.452 0.992 +10110SOL HW131902 7.022 2.357 0.999 +10110SOL HW231903 7.125 2.468 1.058 +10111SOL OW31904 7.443 2.695 0.377 +10111SOL HW131905 7.485 2.631 0.441 +10111SOL HW231906 7.405 2.644 0.299 +10112SOL OW31907 6.074 3.247 0.174 +10112SOL HW131908 5.987 3.232 0.221 +10112SOL HW231909 6.057 3.273 0.079 +10113SOL OW31910 6.976 2.437 0.078 +10113SOL HW131911 6.922 2.416 0.159 +10113SOL HW231912 7.067 2.396 0.087 +10114SOL OW31913 6.113 2.118 0.328 +10114SOL HW131914 6.140 2.059 0.253 +10114SOL HW231915 6.113 2.213 0.297 +10115SOL OW31916 6.650 3.209 1.340 +10115SOL HW131917 6.570 3.186 1.395 +10115SOL HW231918 6.733 3.183 1.389 +10116SOL OW31919 7.178 3.491 1.625 +10116SOL HW131920 7.205 3.525 1.535 +10116SOL HW231921 7.257 3.453 1.671 +10117SOL OW31922 6.697 3.057 1.100 +10117SOL HW131923 6.657 3.101 1.181 +10117SOL HW231924 6.656 3.094 1.017 +10118SOL OW31925 7.224 2.961 1.079 +10118SOL HW131926 7.229 3.042 1.138 +10118SOL HW231927 7.138 2.963 1.028 +10119SOL OW31928 6.501 1.951 1.402 +10119SOL HW131929 6.526 1.931 1.307 +10119SOL HW231930 6.573 2.007 1.444 +10120SOL OW31931 6.566 2.978 1.719 +10120SOL HW131932 6.467 2.984 1.729 +10120SOL HW231933 6.589 2.898 1.663 +10121SOL OW31934 6.291 2.912 0.368 +10121SOL HW131935 6.277 2.919 0.467 +10121SOL HW231936 6.375 2.861 0.350 +10122SOL OW31937 5.996 2.675 1.251 +10122SOL HW131938 6.082 2.687 1.301 +10122SOL HW231939 5.954 2.588 1.278 +10123SOL OW31940 6.860 2.248 1.262 +10123SOL HW131941 6.881 2.322 1.326 +10123SOL HW231942 6.771 2.265 1.219 +10124SOL OW31943 5.650 3.426 1.331 +10124SOL HW131944 5.604 3.508 1.297 +10124SOL HW231945 5.748 3.445 1.340 +10125SOL OW31946 5.953 2.962 0.501 +10125SOL HW131947 5.946 3.045 0.445 +10125SOL HW231948 5.957 2.882 0.441 +10126SOL OW31949 6.152 2.399 0.865 +10126SOL HW131950 6.164 2.465 0.791 +10126SOL HW231951 6.198 2.433 0.948 +10127SOL OW31952 6.838 3.210 0.388 +10127SOL HW131953 6.888 3.287 0.428 +10127SOL HW231954 6.743 3.212 0.420 +10128SOL OW31955 6.858 3.307 1.142 +10128SOL HW131956 6.905 3.320 1.229 +10128SOL HW231957 6.792 3.233 1.151 +10129SOL OW31958 7.168 2.501 0.472 +10129SOL HW131959 7.137 2.562 0.545 +10129SOL HW231960 7.218 2.553 0.403 +10130SOL OW31961 5.940 3.372 1.329 +10130SOL HW131962 5.919 3.328 1.242 +10130SOL HW231963 6.037 3.398 1.332 +10131SOL OW31964 5.988 2.613 1.598 +10131SOL HW131965 6.056 2.668 1.551 +10131SOL HW231966 6.028 2.525 1.625 +10132SOL OW31967 7.173 2.641 1.670 +10132SOL HW131968 7.081 2.679 1.665 +10132SOL HW231969 7.233 2.688 1.605 +10133SOL OW31970 6.599 1.967 1.770 +10133SOL HW131971 6.605 2.052 1.718 +10133SOL HW231972 6.631 1.891 1.713 +10134SOL OW31973 6.090 1.912 1.740 +10134SOL HW131974 6.048 1.855 1.670 +10134SOL HW231975 6.024 1.981 1.772 +10135SOL OW31976 6.159 2.732 1.029 +10135SOL HW131977 6.203 2.821 1.020 +10135SOL HW231978 6.096 2.732 1.106 +10136SOL OW31979 6.946 2.724 1.045 +10136SOL HW131980 6.871 2.724 0.979 +10136SOL HW231981 6.983 2.632 1.054 +10137SOL OW31982 6.795 2.387 0.275 +10137SOL HW131983 6.808 2.303 0.329 +10137SOL HW231984 6.766 2.461 0.335 +10138SOL OW31985 5.893 2.075 1.231 +10138SOL HW131986 5.870 2.112 1.321 +10138SOL HW231987 5.863 1.980 1.225 +10139SOL OW31988 5.623 3.172 1.282 +10139SOL HW131989 5.676 3.123 1.350 +10139SOL HW231990 5.645 3.270 1.287 +10140SOL OW31991 6.318 2.496 1.064 +10140SOL HW131992 6.377 2.470 0.988 +10140SOL HW231993 6.290 2.592 1.053 +10141SOL OW31994 5.893 1.925 0.618 +10141SOL HW131995 5.882 2.019 0.651 +10141SOL HW231996 5.888 1.862 0.695 +10142SOL OW31997 7.208 2.229 0.374 +10142SOL HW131998 7.210 2.153 0.438 +10142SOL HW231999 7.160 2.306 0.414 +10143SOL OW32000 6.609 2.628 0.966 +10143SOL HW132001 6.624 2.649 1.062 +10143SOL HW232002 6.579 2.533 0.957 +10144SOL OW32003 6.566 3.435 1.700 +10144SOL HW132004 6.546 3.479 1.612 +10144SOL HW232005 6.605 3.344 1.684 +10145SOL OW32006 5.936 2.760 1.804 +10145SOL HW132007 6.012 2.804 1.852 +10145SOL HW232008 5.971 2.713 1.722 +10146SOL OW32009 7.126 2.136 0.125 +10146SOL HW132010 7.065 2.061 0.148 +10146SOL HW232011 7.148 2.188 0.208 +10147SOL OW32012 6.889 2.700 0.042 +10147SOL HW132013 6.923 2.607 0.057 +10147SOL HW232014 6.907 2.727 -0.053 +10148SOL OW32015 6.654 3.195 0.849 +10148SOL HW132016 6.661 3.111 0.794 +10148SOL HW232017 6.716 3.264 0.813 +10149SOL OW32018 5.905 2.672 0.949 +10149SOL HW132019 5.998 2.708 0.954 +10149SOL HW232020 5.899 2.587 1.001 +10150SOL OW32021 5.925 2.371 1.006 +10150SOL HW132022 5.873 2.288 0.989 +10150SOL HW232023 6.002 2.376 0.942 +10151SOL OW32024 6.724 2.242 1.678 +10151SOL HW132025 6.679 2.305 1.742 +10151SOL HW232026 6.817 2.273 1.661 +10152SOL OW32027 6.746 2.069 1.477 +10152SOL HW132028 6.746 2.133 1.554 +10152SOL HW232029 6.774 2.117 1.394 +10153SOL OW32030 5.594 3.188 0.200 +10153SOL HW132031 5.501 3.209 0.169 +10153SOL HW232032 5.604 3.089 0.213 +10154SOL OW32033 5.674 3.663 0.927 +10154SOL HW132034 5.632 3.577 0.900 +10154SOL HW232035 5.768 3.666 0.893 +10155SOL OW32036 6.090 3.430 0.910 +10155SOL HW132037 6.156 3.504 0.919 +10155SOL HW232038 6.134 3.351 0.868 +10156SOL OW32039 6.588 2.658 1.238 +10156SOL HW132040 6.629 2.626 1.324 +10156SOL HW232041 6.492 2.631 1.235 +10157SOL OW32042 5.626 2.406 1.114 +10157SOL HW132043 5.711 2.373 1.073 +10157SOL HW232044 5.639 2.421 1.212 +10158SOL OW32045 5.775 2.382 1.722 +10158SOL HW132046 5.834 2.342 1.652 +10158SOL HW232047 5.717 2.453 1.681 +10159SOL OW32048 6.955 2.812 1.660 +10159SOL HW132049 6.994 2.901 1.680 +10159SOL HW232050 6.965 2.792 1.563 +10160SOL OW32051 6.401 2.434 0.325 +10160SOL HW132052 6.408 2.345 0.279 +10160SOL HW232053 6.307 2.468 0.317 +10161SOL OW32054 5.838 3.426 1.744 +10161SOL HW132055 5.808 3.483 1.820 +10161SOL HW232056 5.831 3.329 1.770 +10162SOL OW32057 6.257 2.326 1.269 +10162SOL HW132058 6.223 2.237 1.239 +10162SOL HW232059 6.283 2.380 1.189 +10163SOL OW32060 6.516 3.540 1.465 +10163SOL HW132061 6.492 3.522 1.370 +10163SOL HW232062 6.546 3.634 1.475 +10164SOL OW32063 6.059 2.362 0.191 +10164SOL HW132064 6.120 2.442 0.195 +10164SOL HW232065 5.964 2.393 0.198 +10165SOL OW32066 5.745 2.999 1.466 +10165SOL HW132067 5.767 2.938 1.542 +10165SOL HW232068 5.755 2.950 1.380 +10166SOL OW32069 6.933 2.921 1.234 +10166SOL HW132070 6.957 2.858 1.160 +10166SOL HW232071 6.843 2.961 1.216 +10167SOL OW32072 6.888 2.717 0.309 +10167SOL HW132073 6.802 2.686 0.351 +10167SOL HW232074 6.884 2.703 0.210 +10168SOL OW32075 7.345 3.609 1.154 +10168SOL HW132076 7.406 3.639 1.081 +10168SOL HW232077 7.307 3.520 1.132 +10169SOL OW32078 6.838 3.593 1.128 +10169SOL HW132079 6.922 3.598 1.074 +10169SOL HW232080 6.815 3.497 1.146 +10170SOL OW32081 5.669 3.120 1.022 +10170SOL HW132082 5.664 3.119 1.122 +10170SOL HW232083 5.586 3.079 0.984 +10171SOL OW32084 6.274 3.524 1.716 +10171SOL HW132085 6.218 3.605 1.725 +10171SOL HW232086 6.326 3.528 1.630 +10172SOL OW32087 6.489 1.948 0.133 +10172SOL HW132088 6.540 1.949 0.047 +10172SOL HW232089 6.545 1.906 0.204 +10173SOL OW32090 6.974 3.435 0.477 +10173SOL HW132091 7.041 3.447 0.403 +10173SOL HW232092 6.934 3.524 0.500 +10174SOL OW32093 5.716 3.656 1.851 +10174SOL HW132094 5.675 3.582 1.904 +10174SOL HW232095 5.780 3.707 1.909 +10175SOL OW32096 6.866 2.789 0.672 +10175SOL HW132097 6.926 2.708 0.674 +10175SOL HW232098 6.906 2.858 0.612 +10176SOL OW32099 6.416 3.135 1.422 +10176SOL HW132100 6.411 3.168 1.517 +10176SOL HW232101 6.330 3.154 1.376 +10177SOL OW32102 6.258 3.478 0.154 +10177SOL HW132103 6.267 3.488 0.055 +10177SOL HW232104 6.218 3.389 0.175 +10178SOL OW32105 5.849 2.188 0.720 +10178SOL HW132106 5.770 2.239 0.686 +10178SOL HW232107 5.840 2.173 0.818 +10179SOL OW32108 6.780 3.474 0.031 +10179SOL HW132109 6.786 3.381 0.068 +10179SOL HW232110 6.721 3.474 -0.049 +10180SOL OW32111 6.408 2.864 1.372 +10180SOL HW132112 6.448 2.863 1.280 +10180SOL HW232113 6.418 2.956 1.412 +10181SOL OW32114 6.502 2.772 0.291 +10181SOL HW132115 6.565 2.810 0.223 +10181SOL HW232116 6.542 2.689 0.330 +10182SOL OW32117 7.090 3.469 0.044 +10182SOL HW132118 6.998 3.506 0.051 +10182SOL HW232119 7.128 3.489 -0.046 +10183SOL OW32120 5.958 3.150 1.490 +10183SOL HW132121 5.945 3.243 1.456 +10183SOL HW232122 5.874 3.098 1.477 +10184SOL OW32123 6.625 2.960 0.696 +10184SOL HW132124 6.555 2.913 0.750 +10184SOL HW232125 6.684 2.892 0.653 +10185SOL OW32126 6.600 2.098 0.971 +10185SOL HW132127 6.592 2.062 0.878 +10185SOL HW232128 6.598 2.022 1.036 +10186SOL OW32129 6.176 3.349 0.491 +10186SOL HW132130 6.218 3.291 0.421 +10186SOL HW232131 6.132 3.428 0.447 +10187SOL OW32132 5.841 3.210 0.290 +10187SOL HW132133 5.745 3.211 0.263 +10187SOL HW232134 5.853 3.263 0.374 +10188SOL OW32135 5.691 2.875 1.726 +10188SOL HW132136 5.614 2.842 1.780 +10188SOL HW232137 5.776 2.845 1.768 +10189SOL OW32138 6.258 2.065 1.489 +10189SOL HW132139 6.348 2.049 1.449 +10189SOL HW232140 6.266 2.070 1.588 +10190SOL OW32141 5.661 2.207 0.033 +10190SOL HW132142 5.569 2.179 0.004 +10190SOL HW232143 5.692 2.284 -0.023 +10191SOL OW32144 7.026 2.718 1.398 +10191SOL HW132145 6.969 2.770 1.335 +10191SOL HW232146 7.122 2.730 1.374 +10192SOL OW32147 5.658 2.028 0.318 +10192SOL HW132148 5.641 2.111 0.264 +10192SOL HW232149 5.748 1.991 0.296 +10193SOL OW32150 6.769 3.197 0.119 +10193SOL HW132151 6.670 3.186 0.121 +10193SOL HW232152 6.803 3.212 0.212 +10194SOL OW32153 6.199 2.704 1.431 +10194SOL HW132154 6.255 2.785 1.414 +10194SOL HW232155 6.258 2.624 1.434 +10195SOL OW32156 7.079 3.629 0.959 +10195SOL HW132157 7.112 3.693 0.890 +10195SOL HW232158 7.145 3.623 1.034 +10196SOL OW32159 6.302 2.427 1.708 +10196SOL HW132160 6.321 2.492 1.782 +10196SOL HW232161 6.362 2.347 1.717 +10197SOL OW32162 7.036 3.082 1.633 +10197SOL HW132163 7.027 3.072 1.732 +10197SOL HW232164 7.132 3.075 1.607 +10198SOL OW32165 5.976 3.603 1.560 +10198SOL HW132166 5.885 3.644 1.558 +10198SOL HW232167 5.969 3.509 1.592 +10199SOL OW32168 7.260 2.745 1.254 +10199SOL HW132169 7.233 2.656 1.217 +10199SOL HW232170 7.261 2.813 1.181 +10200SOL OW32171 6.811 2.187 0.449 +10200SOL HW132172 6.876 2.113 0.438 +10200SOL HW232173 6.831 2.237 0.533 +10201SOL OW32174 6.180 2.607 0.652 +10201SOL HW132175 6.230 2.692 0.633 +10201SOL HW232176 6.092 2.609 0.604 +10202SOL OW32177 7.316 2.796 1.517 +10202SOL HW132178 7.354 2.887 1.532 +10202SOL HW232179 7.308 2.779 1.418 +10203SOL OW32180 6.445 3.236 0.016 +10203SOL HW132181 6.399 3.251 0.104 +10203SOL HW232182 6.489 3.321 -0.014 +10204SOL OW32183 6.247 3.652 0.953 +10204SOL HW132184 6.201 3.740 0.940 +10204SOL HW232185 6.346 3.664 0.946 +10205SOL OW32186 6.445 2.818 0.861 +10205SOL HW132187 6.499 2.749 0.909 +10205SOL HW232188 6.413 2.887 0.927 +10206SOL OW32189 6.669 2.846 0.087 +10206SOL HW132190 6.646 2.899 0.005 +10206SOL HW232191 6.750 2.790 0.068 +10207SOL OW32192 7.447 3.431 0.851 +10207SOL HW132193 7.376 3.419 0.781 +10207SOL HW232194 7.448 3.352 0.911 +10208SOL OW32195 5.807 3.176 1.844 +10208SOL HW132196 5.742 3.103 1.823 +10208SOL HW232197 5.811 3.190 1.942 +10209SOL OW32198 5.665 3.102 0.653 +10209SOL HW132199 5.664 3.055 0.741 +10209SOL HW232200 5.747 3.074 0.602 +10210SOL OW32201 6.258 3.253 1.624 +10210SOL HW132202 6.180 3.203 1.662 +10210SOL HW232203 6.255 3.348 1.655 +10211SOL OW32204 7.410 2.054 1.227 +10211SOL HW132205 7.406 1.964 1.271 +10211SOL HW232206 7.413 2.043 1.128 +10212SOL OW32207 6.014 2.286 0.520 +10212SOL HW132208 6.044 2.214 0.458 +10212SOL HW232209 5.975 2.246 0.603 +10213SOL OW32210 5.903 2.409 1.280 +10213SOL HW132211 5.941 2.350 1.352 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HW232239 5.585 2.853 0.332 +10223SOL OW32240 6.461 3.508 0.337 +10223SOL HW132241 6.384 3.473 0.283 +10223SOL HW232242 6.429 3.579 0.399 +10224SOL OW32243 5.816 2.490 1.975 +10224SOL HW132244 5.723 2.488 2.012 +10224SOL HW232245 5.817 2.451 1.883 +10225SOL OW32246 5.811 2.137 2.858 +10225SOL HW132247 5.846 2.120 2.950 +10225SOL HW232248 5.723 2.092 2.846 +10226SOL OW32249 5.605 2.230 2.509 +10226SOL HW132250 5.523 2.273 2.548 +10226SOL HW232251 5.577 2.157 2.446 +10227SOL OW32252 6.155 3.137 3.027 +10227SOL HW132253 6.062 3.130 2.990 +10227SOL HW232254 6.166 3.226 3.071 +10228SOL OW32255 7.141 3.373 2.565 +10228SOL HW132256 7.084 3.357 2.646 +10228SOL HW232257 7.082 3.383 2.485 +10229SOL OW32258 6.721 2.565 2.579 +10229SOL HW132259 6.778 2.643 2.554 +10229SOL HW232260 6.661 2.591 2.655 +10230SOL OW32261 7.341 2.469 2.093 +10230SOL HW132262 7.329 2.456 1.994 +10230SOL HW232263 7.311 2.388 2.142 +10231SOL OW32264 6.354 3.006 2.885 +10231SOL HW132265 6.276 3.023 2.945 +10231SOL HW232266 6.388 3.093 2.849 +10232SOL OW32267 6.436 2.660 3.685 +10232SOL HW132268 6.432 2.736 3.750 +10232SOL HW232269 6.458 2.696 3.594 +10233SOL OW32270 6.271 2.874 2.527 +10233SOL HW132271 6.340 2.858 2.597 +10233SOL HW232272 6.198 2.931 2.565 +10234SOL OW32273 6.272 3.023 3.665 +10234SOL HW132274 6.332 3.102 3.679 +10234SOL HW232275 6.186 3.054 3.624 +10235SOL OW32276 5.921 3.297 2.923 +10235SOL HW132277 5.843 3.266 2.870 +10235SOL HW232278 5.979 3.355 2.866 +10236SOL OW32279 7.046 3.367 3.201 +10236SOL HW132280 7.070 3.461 3.227 +10236SOL HW232281 7.030 3.313 3.283 +10237SOL OW32282 6.024 2.254 3.361 +10237SOL HW132283 6.106 2.198 3.370 +10237SOL HW232284 5.943 2.196 3.365 +10238SOL OW32285 5.817 3.575 2.345 +10238SOL HW132286 5.851 3.652 2.399 +10238SOL HW232287 5.861 3.575 2.255 +10239SOL OW32288 6.713 3.203 3.552 +10239SOL HW132289 6.760 3.203 3.640 +10239SOL HW232290 6.665 3.116 3.541 +10240SOL OW32291 5.816 3.296 2.400 +10240SOL HW132292 5.790 3.392 2.400 +10240SOL HW232293 5.745 3.242 2.445 +10241SOL OW32294 5.826 2.953 2.748 +10241SOL HW132295 5.840 2.869 2.800 +10241SOL HW232296 5.771 3.017 2.803 +10242SOL OW32297 6.206 3.648 3.301 +10242SOL HW132298 6.114 3.631 3.336 +10242SOL HW232299 6.234 3.740 3.327 +10243SOL OW32300 6.192 2.826 1.985 +10243SOL HW132301 6.199 2.910 1.931 +10243SOL HW232302 6.238 2.839 2.073 +10244SOL OW32303 7.180 1.976 3.342 +10244SOL HW132304 7.162 2.043 3.270 +10244SOL HW232305 7.177 2.022 3.431 +10245SOL OW32306 5.708 2.505 2.425 +10245SOL HW132307 5.663 2.417 2.442 +10245SOL HW232308 5.707 2.559 2.509 +10246SOL OW32309 5.613 3.458 1.979 +10246SOL HW132310 5.594 3.362 2.000 +10246SOL HW232311 5.580 3.516 2.054 +10247SOL OW32312 7.275 2.784 2.474 +10247SOL HW132313 7.370 2.755 2.482 +10247SOL HW232314 7.267 2.849 2.399 +10248SOL OW32315 5.699 2.599 3.459 +10248SOL HW132316 5.787 2.586 3.504 +10248SOL HW232317 5.686 2.696 3.437 +10249SOL OW32318 6.199 3.227 2.588 +10249SOL HW132319 6.150 3.140 2.597 +10249SOL HW232320 6.176 3.270 2.501 +10250SOL OW32321 6.879 3.090 3.285 +10250SOL HW132322 6.916 3.017 3.227 +10250SOL HW232323 6.931 3.095 3.370 +10251SOL OW32324 6.395 1.866 2.364 +10251SOL HW132325 6.435 1.957 2.355 +10251SOL HW232326 6.295 1.874 2.370 +10252SOL OW32327 5.783 2.838 3.126 +10252SOL HW132328 5.872 2.793 3.112 +10252SOL HW232329 5.710 2.773 3.107 +10253SOL OW32330 7.111 2.861 2.052 +10253SOL HW132331 7.048 2.785 2.065 +10253SOL HW232332 7.159 2.879 2.138 +10254SOL OW32333 6.773 3.654 3.478 +10254SOL HW132334 6.797 3.714 3.402 +10254SOL HW232335 6.780 3.559 3.448 +10255SOL OW32336 5.903 2.113 3.663 +10255SOL HW132337 5.974 2.184 3.669 +10255SOL HW232338 5.815 2.152 3.691 +10256SOL OW32339 7.052 3.279 2.815 +10256SOL HW132340 6.993 3.285 2.895 +10256SOL HW232341 7.037 3.191 2.769 +10257SOL OW32342 7.253 3.576 2.434 +10257SOL HW132343 7.212 3.553 2.346 +10257SOL HW232344 7.235 3.502 2.499 +10258SOL OW32345 6.184 2.591 2.132 +10258SOL HW132346 6.208 2.660 2.064 +10258SOL HW232347 6.106 2.624 2.186 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HW133327 7.112 3.693 4.614 +10585SOL HW233328 7.145 3.623 4.758 +10586SOL OW33329 6.302 2.427 5.432 +10586SOL HW133330 6.321 2.492 5.506 +10586SOL HW233331 6.362 2.347 5.441 +10587SOL OW33332 7.036 3.082 5.357 +10587SOL HW133333 7.027 3.072 5.456 +10587SOL HW233334 7.132 3.075 5.331 +10588SOL OW33335 5.976 3.603 5.284 +10588SOL HW133336 5.885 3.644 5.282 +10588SOL HW233337 5.969 3.509 5.316 +10589SOL OW33338 7.260 2.745 4.978 +10589SOL HW133339 7.233 2.656 4.941 +10589SOL HW233340 7.261 2.813 4.905 +10590SOL OW33341 6.811 2.187 4.173 +10590SOL HW133342 6.876 2.113 4.162 +10590SOL HW233343 6.831 2.237 4.257 +10591SOL OW33344 6.180 2.607 4.376 +10591SOL HW133345 6.230 2.692 4.357 +10591SOL HW233346 6.092 2.609 4.328 +10592SOL OW33347 7.316 2.796 5.241 +10592SOL HW133348 7.354 2.887 5.256 +10592SOL HW233349 7.308 2.779 5.142 +10593SOL OW33350 6.445 3.236 3.740 +10593SOL HW133351 6.399 3.251 3.828 +10593SOL HW233352 6.489 3.321 3.710 +10594SOL OW33353 6.247 3.652 4.677 +10594SOL HW133354 6.201 3.740 4.664 +10594SOL HW233355 6.346 3.664 4.670 +10595SOL OW33356 6.445 2.818 4.585 +10595SOL HW133357 6.499 2.749 4.633 +10595SOL HW233358 6.413 2.887 4.651 +10596SOL OW33359 6.669 2.846 3.811 +10596SOL HW133360 6.646 2.899 3.729 +10596SOL HW233361 6.750 2.790 3.792 +10597SOL OW33362 7.447 3.431 4.575 +10597SOL HW133363 7.376 3.419 4.505 +10597SOL HW233364 7.448 3.352 4.635 +10598SOL OW33365 5.807 3.176 5.568 +10598SOL HW133366 5.742 3.103 5.547 +10598SOL HW233367 5.811 3.190 5.666 +10599SOL OW33368 5.665 3.102 4.377 +10599SOL HW133369 5.664 3.055 4.465 +10599SOL HW233370 5.747 3.074 4.326 +10600SOL OW33371 6.258 3.253 5.348 +10600SOL HW133372 6.180 3.203 5.386 +10600SOL HW233373 6.255 3.348 5.379 +10601SOL OW33374 7.410 2.054 4.951 +10601SOL HW133375 7.406 1.964 4.995 +10601SOL HW233376 7.413 2.043 4.852 +10602SOL OW33377 6.014 2.286 4.244 +10602SOL HW133378 6.044 2.214 4.182 +10602SOL HW233379 5.975 2.246 4.327 +10603SOL OW33380 5.903 2.409 5.004 +10603SOL HW133381 5.941 2.350 5.076 +10603SOL HW233382 5.943 2.383 4.916 +10604SOL OW33383 6.398 3.448 4.411 +10604SOL HW133384 6.430 3.458 4.317 +10604SOL HW233385 6.319 3.386 4.413 +10605SOL OW33386 7.010 2.076 4.836 +10605SOL HW133387 7.062 2.011 4.891 +10605SOL HW233388 6.961 2.139 4.897 +10606SOL OW33389 6.587 1.896 4.878 +10606SOL HW133390 6.524 1.824 4.847 +10606SOL HW233391 6.680 1.860 4.878 +10607SOL OW33392 6.356 3.192 4.025 +10607SOL HW133393 6.310 3.105 4.042 +10607SOL HW233394 6.447 3.189 4.066 +10608SOL OW33395 6.204 3.429 5.008 +10608SOL HW133396 6.199 3.511 5.065 +10608SOL HW233397 6.293 3.426 4.963 +10609SOL OW33398 6.938 1.914 3.892 +10609SOL HW133399 6.973 1.873 3.808 +10609SOL HW233400 6.848 1.876 3.912 +10610SOL OW33401 6.886 2.315 4.415 +10610SOL HW133402 6.827 2.395 4.419 +10610SOL HW233403 6.901 2.280 4.508 +10611SOL OW33404 7.179 2.083 4.606 +10611SOL HW133405 7.095 2.082 4.660 +10611SOL HW233406 7.181 2.166 4.550 +10612SOL OW33407 5.625 2.939 4.024 +10612SOL HW133408 5.724 2.928 4.015 +10612SOL HW233409 5.585 2.853 4.056 +10613SOL OW33410 6.461 3.508 4.061 +10613SOL HW133411 6.384 3.473 4.007 +10613SOL HW233412 6.429 3.579 4.123 +10614SOL OW33413 5.816 2.490 5.699 +10614SOL HW133414 5.723 2.488 5.736 +10614SOL HW233415 5.817 2.451 5.607 +10615SOL OW33416 5.811 2.137 6.582 +10615SOL HW133417 5.846 2.120 6.674 +10615SOL HW233418 5.723 2.092 6.570 +10616SOL OW33419 5.605 2.230 6.233 +10616SOL HW133420 5.523 2.273 6.272 +10616SOL HW233421 5.577 2.157 6.170 +10617SOL OW33422 6.155 3.137 6.751 +10617SOL HW133423 6.062 3.130 6.714 +10617SOL HW233424 6.166 3.226 6.795 +10618SOL OW33425 7.141 3.373 6.289 +10618SOL HW133426 7.084 3.357 6.370 +10618SOL HW233427 7.082 3.383 6.209 +10619SOL OW33428 6.721 2.565 6.303 +10619SOL HW133429 6.778 2.643 6.278 +10619SOL HW233430 6.661 2.591 6.379 +10620SOL OW33431 7.341 2.469 5.817 +10620SOL HW133432 7.329 2.456 5.718 +10620SOL HW233433 7.311 2.388 5.866 +10621SOL OW33434 6.354 3.006 6.609 +10621SOL HW133435 6.276 3.023 6.669 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HW233463 6.234 3.740 7.051 +10631SOL OW33464 6.192 2.826 5.709 +10631SOL HW133465 6.199 2.910 5.655 +10631SOL HW233466 6.238 2.839 5.797 +10632SOL OW33467 7.180 1.976 7.066 +10632SOL HW133468 7.162 2.043 6.994 +10632SOL HW233469 7.177 2.022 7.155 +10633SOL OW33470 5.708 2.505 6.149 +10633SOL HW133471 5.663 2.417 6.166 +10633SOL HW233472 5.707 2.559 6.233 +10634SOL OW33473 5.613 3.458 5.703 +10634SOL HW133474 5.594 3.362 5.724 +10634SOL HW233475 5.580 3.516 5.778 +10635SOL OW33476 7.275 2.784 6.198 +10635SOL HW133477 7.370 2.755 6.206 +10635SOL HW233478 7.267 2.849 6.123 +10636SOL OW33479 5.699 2.599 7.183 +10636SOL HW133480 5.787 2.586 7.228 +10636SOL HW233481 5.686 2.696 7.161 +10637SOL OW33482 6.199 3.227 6.312 +10637SOL HW133483 6.150 3.140 6.321 +10637SOL HW233484 6.176 3.270 6.225 +10638SOL OW33485 6.879 3.090 7.009 +10638SOL HW133486 6.916 3.017 6.951 +10638SOL HW233487 6.931 3.095 7.094 +10639SOL OW33488 6.395 1.866 6.088 +10639SOL HW133489 6.435 1.957 6.079 +10639SOL HW233490 6.295 1.874 6.094 +10640SOL OW33491 5.783 2.838 6.850 +10640SOL HW133492 5.872 2.793 6.836 +10640SOL HW233493 5.710 2.773 6.831 +10641SOL OW33494 7.111 2.861 5.776 +10641SOL HW133495 7.048 2.785 5.789 +10641SOL HW233496 7.159 2.879 5.862 +10642SOL OW33497 6.773 3.654 7.202 +10642SOL HW133498 6.797 3.714 7.126 +10642SOL HW233499 6.780 3.559 7.172 +10643SOL OW33500 5.903 2.113 7.387 +10643SOL HW133501 5.974 2.184 7.393 +10643SOL HW233502 5.815 2.152 7.415 +10644SOL OW33503 7.052 3.279 6.539 +10644SOL HW133504 6.993 3.285 6.619 +10644SOL HW233505 7.037 3.191 6.493 +10645SOL OW33506 7.253 3.576 6.158 +10645SOL HW133507 7.212 3.553 6.070 +10645SOL HW233508 7.235 3.502 6.223 +10646SOL OW33509 6.184 2.591 5.856 +10646SOL HW133510 6.208 2.660 5.788 +10646SOL HW233511 6.106 2.624 5.910 +10647SOL OW33512 6.867 2.207 6.530 +10647SOL HW133513 6.781 2.157 6.517 +10647SOL HW233514 6.929 2.153 6.586 +10648SOL OW33515 7.162 3.524 5.893 +10648SOL HW133516 7.251 3.570 5.896 +10648SOL HW233517 7.141 3.500 5.798 +10649SOL OW33518 6.393 2.467 7.051 +10649SOL HW133519 6.346 2.464 7.140 +10649SOL HW233520 6.342 2.412 6.985 +10650SOL OW33521 6.559 2.752 7.158 +10650SOL HW133522 6.605 2.668 7.129 +10650SOL HW233523 6.503 2.786 7.083 +10651SOL OW33524 6.577 2.272 6.828 +10651SOL HW133525 6.500 2.306 6.882 +10651SOL HW233526 6.543 2.221 6.749 +10652SOL OW33527 6.627 2.563 6.015 +10652SOL HW133528 6.653 2.559 6.111 +10652SOL HW233529 6.542 2.512 6.001 +10653SOL OW33530 5.662 2.673 6.375 +10653SOL HW133531 5.761 2.661 6.384 +10653SOL HW233532 5.638 2.768 6.396 +10654SOL OW33533 5.716 3.683 7.157 +10654SOL HW133534 5.706 3.668 7.256 +10654SOL HW233535 5.630 3.719 7.121 +10655SOL OW33536 6.451 2.210 5.781 +10655SOL HW133537 6.510 2.273 5.732 +10655SOL HW233538 6.470 2.116 5.752 +10656SOL OW33539 6.948 3.006 6.131 +10656SOL HW133540 7.031 2.977 6.083 +10656SOL HW233541 6.899 3.073 6.075 +10657SOL OW33542 6.136 2.058 6.471 +10657SOL HW133543 6.131 2.053 6.571 +10657SOL HW233544 6.138 2.154 6.442 +10658SOL OW33545 6.594 3.318 6.063 +10658SOL HW133546 6.548 3.390 6.011 +10658SOL HW233547 6.590 3.338 6.161 +10659SOL OW33548 5.937 3.663 6.439 +10659SOL HW133549 5.987 3.577 6.445 +10659SOL HW233550 6.002 3.740 6.436 +10660SOL OW33551 7.381 2.928 6.459 +10660SOL HW133552 7.319 2.913 6.383 +10660SOL HW233553 7.329 2.939 6.544 +10661SOL OW33554 6.813 3.412 7.092 +10661SOL HW133555 6.819 3.335 7.156 +10661SOL HW233556 6.761 3.386 7.012 +10662SOL OW33557 5.907 2.805 5.828 +10662SOL HW133558 5.989 2.844 5.786 +10662SOL HW233559 5.880 2.723 5.779 +10663SOL OW33560 7.044 2.597 6.314 +10663SOL HW133561 7.039 2.532 6.389 +10663SOL HW233562 7.124 2.656 6.327 +10664SOL OW33563 6.047 3.128 7.313 +10664SOL HW133564 5.997 3.129 7.227 +10664SOL HW233565 5.984 3.110 7.389 +10665SOL OW33566 6.697 3.638 5.823 +10665SOL HW133567 6.637 3.576 5.873 +10665SOL HW233568 6.728 3.594 5.738 +10666SOL OW33569 5.788 2.147 7.084 +10666SOL HW133570 5.708 2.207 7.071 +10666SOL HW233571 5.778 2.098 7.170 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OW33599 6.389 3.264 6.510 +10676SOL HW133600 6.479 3.278 6.468 +10676SOL HW233601 6.318 3.266 6.439 +10677SOL OW33602 6.508 2.365 6.485 +10677SOL HW133603 6.483 2.356 6.389 +10677SOL HW233604 6.556 2.283 6.516 +10678SOL OW33605 6.125 1.926 6.098 +10678SOL HW133606 6.044 1.927 6.156 +10678SOL HW233607 6.128 2.009 6.043 +10679SOL OW33608 7.020 3.050 5.627 +10679SOL HW133609 7.052 2.974 5.684 +10679SOL HW233610 6.928 3.077 5.657 +10680SOL OW33611 5.883 1.897 5.757 +10680SOL HW133612 5.932 1.981 5.736 +10680SOL HW233613 5.945 1.832 5.802 +10681SOL OW33614 6.521 2.098 6.066 +10681SOL HW133615 6.473 2.139 5.988 +10681SOL HW233616 6.620 2.096 6.047 +10682SOL OW33617 6.662 2.545 7.050 +10682SOL HW133618 6.582 2.484 7.053 +10682SOL HW233619 6.743 2.492 7.026 +10683SOL OW33620 6.813 3.432 6.379 +10683SOL HW133621 6.834 3.506 6.314 +10683SOL HW233622 6.881 3.432 6.452 +10684SOL OW33623 6.045 3.014 6.327 +10684SOL HW133624 5.974 2.987 6.392 +10684SOL HW233625 6.019 2.986 6.234 +10685SOL OW33626 6.857 3.659 6.177 +10685SOL HW133627 6.901 3.723 6.113 +10685SOL HW233628 6.807 3.711 6.247 +10686SOL OW33629 6.618 2.411 5.602 +10686SOL HW133630 6.577 2.493 5.563 +10686SOL HW233631 6.682 2.437 5.675 +10687SOL OW33632 5.664 2.418 6.972 +10687SOL HW133633 5.756 2.417 6.931 +10687SOL HW233634 5.658 2.492 7.039 +10688SOL OW33635 6.147 2.084 6.733 +10688SOL HW133636 6.185 2.000 6.770 +10688SOL HW233637 6.059 2.103 6.777 +10689SOL OW33638 6.452 2.316 6.228 +10689SOL HW133639 6.420 2.388 6.166 +10689SOL HW233640 6.476 2.235 6.175 +10690SOL OW33641 6.603 1.901 6.339 +10690SOL HW133642 6.531 1.906 6.270 +10690SOL HW233643 6.579 1.832 6.408 +10691SOL OW33644 7.015 3.035 6.453 +10691SOL HW133645 6.960 2.951 6.446 +10691SOL HW233646 7.041 3.064 6.361 +10692SOL OW33647 7.052 2.452 6.578 +10692SOL HW133648 7.022 2.357 6.585 +10692SOL HW233649 7.125 2.468 6.644 +10693SOL OW33650 7.443 2.695 5.963 +10693SOL HW133651 7.485 2.631 6.027 +10693SOL HW233652 7.405 2.644 5.885 +10694SOL OW33653 6.074 3.247 5.760 +10694SOL HW133654 5.987 3.232 5.807 +10694SOL HW233655 6.057 3.273 5.665 +10695SOL OW33656 6.976 2.437 5.664 +10695SOL HW133657 6.922 2.416 5.745 +10695SOL HW233658 7.067 2.396 5.673 +10696SOL OW33659 6.113 2.118 5.914 +10696SOL HW133660 6.140 2.059 5.839 +10696SOL HW233661 6.113 2.213 5.883 +10697SOL OW33662 6.650 3.209 6.926 +10697SOL HW133663 6.570 3.186 6.981 +10697SOL HW233664 6.733 3.183 6.975 +10698SOL OW33665 6.697 3.057 6.686 +10698SOL HW133666 6.657 3.101 6.767 +10698SOL HW233667 6.656 3.094 6.603 +10699SOL OW33668 7.224 2.961 6.665 +10699SOL HW133669 7.229 3.042 6.724 +10699SOL HW233670 7.138 2.963 6.614 +10700SOL OW33671 6.501 1.951 6.988 +10700SOL HW133672 6.526 1.931 6.893 +10700SOL HW233673 6.573 2.007 7.030 +10701SOL OW33674 6.291 2.912 5.954 +10701SOL HW133675 6.277 2.919 6.053 +10701SOL HW233676 6.375 2.861 5.936 +10702SOL OW33677 5.996 2.675 6.837 +10702SOL HW133678 6.082 2.687 6.887 +10702SOL HW233679 5.954 2.588 6.864 +10703SOL OW33680 6.860 2.248 6.848 +10703SOL HW133681 6.881 2.322 6.912 +10703SOL HW233682 6.771 2.265 6.805 +10704SOL OW33683 5.650 3.426 6.917 +10704SOL HW133684 5.604 3.508 6.883 +10704SOL HW233685 5.748 3.445 6.926 +10705SOL OW33686 5.953 2.962 6.087 +10705SOL HW133687 5.946 3.045 6.031 +10705SOL HW233688 5.957 2.882 6.027 +10706SOL OW33689 6.152 2.399 6.451 +10706SOL HW133690 6.164 2.465 6.377 +10706SOL HW233691 6.198 2.433 6.534 +10707SOL OW33692 6.838 3.210 5.974 +10707SOL HW133693 6.888 3.287 6.014 +10707SOL HW233694 6.743 3.212 6.006 +10708SOL OW33695 6.858 3.307 6.728 +10708SOL HW133696 6.905 3.320 6.815 +10708SOL HW233697 6.792 3.233 6.737 +10709SOL OW33698 7.168 2.501 6.058 +10709SOL HW133699 7.137 2.562 6.131 +10709SOL HW233700 7.218 2.553 5.989 +10710SOL OW33701 5.940 3.372 6.915 +10710SOL HW133702 5.919 3.328 6.828 +10710SOL HW233703 6.037 3.398 6.918 +10711SOL OW33704 5.988 2.613 7.184 +10711SOL HW133705 6.056 2.668 7.137 +10711SOL HW233706 6.028 2.525 7.211 +10712SOL OW33707 7.173 2.641 7.256 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HW133735 6.624 2.649 6.648 +10721SOL HW233736 6.579 2.533 6.543 +10722SOL OW33737 7.126 2.136 5.711 +10722SOL HW133738 7.065 2.061 5.734 +10722SOL HW233739 7.148 2.188 5.794 +10723SOL OW33740 6.889 2.700 5.628 +10723SOL HW133741 6.923 2.607 5.643 +10723SOL HW233742 6.907 2.727 5.533 +10724SOL OW33743 6.654 3.195 6.435 +10724SOL HW133744 6.661 3.111 6.380 +10724SOL HW233745 6.716 3.264 6.399 +10725SOL OW33746 5.905 2.672 6.535 +10725SOL HW133747 5.998 2.708 6.540 +10725SOL HW233748 5.899 2.587 6.587 +10726SOL OW33749 5.925 2.371 6.592 +10726SOL HW133750 5.873 2.288 6.575 +10726SOL HW233751 6.002 2.376 6.528 +10727SOL OW33752 6.746 2.069 7.063 +10727SOL HW133753 6.746 2.133 7.140 +10727SOL HW233754 6.774 2.117 6.980 +10728SOL OW33755 5.594 3.188 5.786 +10728SOL HW133756 5.501 3.209 5.755 +10728SOL HW233757 5.604 3.089 5.799 +10729SOL OW33758 5.674 3.663 6.513 +10729SOL HW133759 5.632 3.577 6.486 +10729SOL HW233760 5.768 3.666 6.479 +10730SOL OW33761 6.090 3.430 6.496 +10730SOL HW133762 6.156 3.504 6.505 +10730SOL HW233763 6.134 3.351 6.454 +10731SOL OW33764 6.588 2.658 6.824 +10731SOL HW133765 6.629 2.626 6.910 +10731SOL HW233766 6.492 2.631 6.821 +10732SOL OW33767 5.626 2.406 6.700 +10732SOL HW133768 5.711 2.373 6.659 +10732SOL HW233769 5.639 2.421 6.798 +10733SOL OW33770 6.401 2.434 5.911 +10733SOL HW133771 6.408 2.345 5.865 +10733SOL HW233772 6.307 2.468 5.903 +10734SOL OW33773 5.838 3.426 7.330 +10734SOL HW133774 5.808 3.483 7.406 +10734SOL HW233775 5.831 3.329 7.356 +10735SOL OW33776 6.257 2.326 6.855 +10735SOL HW133777 6.223 2.237 6.825 +10735SOL HW233778 6.283 2.380 6.775 +10736SOL OW33779 6.516 3.540 7.051 +10736SOL HW133780 6.492 3.522 6.956 +10736SOL HW233781 6.546 3.634 7.061 +10737SOL OW33782 6.059 2.362 5.777 +10737SOL HW133783 6.120 2.442 5.781 +10737SOL HW233784 5.964 2.393 5.784 +10738SOL OW33785 5.745 2.999 7.052 +10738SOL HW133786 5.767 2.938 7.128 +10738SOL HW233787 5.755 2.950 6.966 +10739SOL OW33788 6.933 2.921 6.820 +10739SOL HW133789 6.957 2.858 6.746 +10739SOL HW233790 6.843 2.961 6.802 +10740SOL OW33791 6.888 2.717 5.895 +10740SOL HW133792 6.802 2.686 5.937 +10740SOL HW233793 6.884 2.703 5.796 +10741SOL OW33794 7.345 3.609 6.740 +10741SOL HW133795 7.406 3.639 6.667 +10741SOL HW233796 7.307 3.520 6.718 +10742SOL OW33797 6.838 3.593 6.714 +10742SOL HW133798 6.922 3.598 6.660 +10742SOL HW233799 6.815 3.497 6.732 +10743SOL OW33800 5.669 3.120 6.608 +10743SOL HW133801 5.664 3.119 6.708 +10743SOL HW233802 5.586 3.079 6.570 +10744SOL OW33803 6.974 3.435 6.063 +10744SOL HW133804 7.041 3.447 5.989 +10744SOL HW233805 6.934 3.524 6.086 +10745SOL OW33806 6.866 2.789 6.258 +10745SOL HW133807 6.926 2.708 6.260 +10745SOL HW233808 6.906 2.858 6.198 +10746SOL OW33809 6.416 3.135 7.008 +10746SOL HW133810 6.411 3.168 7.103 +10746SOL HW233811 6.330 3.154 6.962 +10747SOL OW33812 6.258 3.478 5.740 +10747SOL HW133813 6.267 3.488 5.641 +10747SOL HW233814 6.218 3.389 5.761 +10748SOL OW33815 5.849 2.188 6.306 +10748SOL HW133816 5.770 2.239 6.272 +10748SOL HW233817 5.840 2.173 6.404 +10749SOL OW33818 6.780 3.474 5.617 +10749SOL HW133819 6.786 3.381 5.654 +10749SOL HW233820 6.721 3.474 5.537 +10750SOL OW33821 6.408 2.864 6.958 +10750SOL HW133822 6.448 2.863 6.866 +10750SOL HW233823 6.418 2.956 6.998 +10751SOL OW33824 6.502 2.772 5.877 +10751SOL HW133825 6.565 2.810 5.809 +10751SOL HW233826 6.542 2.689 5.916 +10752SOL OW33827 7.090 3.469 5.630 +10752SOL HW133828 6.998 3.506 5.637 +10752SOL HW233829 7.128 3.489 5.540 +10753SOL OW33830 5.958 3.150 7.076 +10753SOL HW133831 5.945 3.243 7.042 +10753SOL HW233832 5.874 3.098 7.063 +10754SOL OW33833 6.625 2.960 6.282 +10754SOL HW133834 6.555 2.913 6.336 +10754SOL HW233835 6.684 2.892 6.239 +10755SOL OW33836 6.600 2.098 6.557 +10755SOL HW133837 6.592 2.062 6.464 +10755SOL HW233838 6.598 2.022 6.622 +10756SOL OW33839 6.176 3.349 6.077 +10756SOL HW133840 6.218 3.291 6.007 +10756SOL HW233841 6.132 3.428 6.033 +10757SOL OW33842 5.841 3.210 5.876 +10757SOL HW133843 5.745 3.211 5.849 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HW233871 6.362 2.347 7.303 +10767SOL OW33872 5.976 3.603 7.146 +10767SOL HW133873 5.885 3.644 7.144 +10767SOL HW233874 5.969 3.509 7.178 +10768SOL OW33875 7.260 2.745 6.840 +10768SOL HW133876 7.233 2.656 6.803 +10768SOL HW233877 7.261 2.813 6.767 +10769SOL OW33878 6.811 2.187 6.035 +10769SOL HW133879 6.876 2.113 6.024 +10769SOL HW233880 6.831 2.237 6.119 +10770SOL OW33881 6.180 2.607 6.238 +10770SOL HW133882 6.230 2.692 6.219 +10770SOL HW233883 6.092 2.609 6.190 +10771SOL OW33884 7.316 2.796 7.103 +10771SOL HW133885 7.354 2.887 7.118 +10771SOL HW233886 7.308 2.779 7.004 +10772SOL OW33887 6.445 3.236 5.602 +10772SOL HW133888 6.399 3.251 5.690 +10772SOL HW233889 6.489 3.321 5.572 +10773SOL OW33890 6.247 3.652 6.539 +10773SOL HW133891 6.201 3.740 6.526 +10773SOL HW233892 6.346 3.664 6.532 +10774SOL OW33893 6.445 2.818 6.447 +10774SOL HW133894 6.499 2.749 6.495 +10774SOL HW233895 6.413 2.887 6.513 +10775SOL OW33896 6.669 2.846 5.673 +10775SOL HW133897 6.646 2.899 5.591 +10775SOL HW233898 6.750 2.790 5.654 +10776SOL OW33899 7.447 3.431 6.437 +10776SOL HW133900 7.376 3.419 6.367 +10776SOL HW233901 7.448 3.352 6.497 +10777SOL OW33902 5.665 3.102 6.239 +10777SOL HW133903 5.664 3.055 6.327 +10777SOL HW233904 5.747 3.074 6.188 +10778SOL OW33905 6.258 3.253 7.210 +10778SOL HW133906 6.180 3.203 7.248 +10778SOL HW233907 6.255 3.348 7.241 +10779SOL OW33908 7.410 2.054 6.813 +10779SOL HW133909 7.406 1.964 6.857 +10779SOL HW233910 7.413 2.043 6.714 +10780SOL OW33911 6.014 2.286 6.106 +10780SOL HW133912 6.044 2.214 6.044 +10780SOL HW233913 5.975 2.246 6.189 +10781SOL OW33914 5.903 2.409 6.866 +10781SOL HW133915 5.941 2.350 6.938 +10781SOL HW233916 5.943 2.383 6.778 +10782SOL OW33917 6.398 3.448 6.273 +10782SOL HW133918 6.430 3.458 6.179 +10782SOL HW233919 6.319 3.386 6.275 +10783SOL OW33920 7.010 2.076 6.698 +10783SOL HW133921 7.062 2.011 6.753 +10783SOL HW233922 6.961 2.139 6.759 +10784SOL OW33923 6.587 1.896 6.740 +10784SOL HW133924 6.524 1.824 6.709 +10784SOL HW233925 6.680 1.860 6.740 +10785SOL OW33926 6.356 3.192 5.887 +10785SOL HW133927 6.310 3.105 5.904 +10785SOL HW233928 6.447 3.189 5.928 +10786SOL OW33929 6.204 3.429 6.870 +10786SOL HW133930 6.199 3.511 6.927 +10786SOL HW233931 6.293 3.426 6.825 +10787SOL OW33932 6.938 1.914 5.754 +10787SOL HW133933 6.973 1.873 5.670 +10787SOL HW233934 6.848 1.876 5.774 +10788SOL OW33935 6.886 2.315 6.277 +10788SOL HW133936 6.827 2.395 6.281 +10788SOL HW233937 6.901 2.280 6.370 +10789SOL OW33938 7.179 2.083 6.468 +10789SOL HW133939 7.095 2.082 6.522 +10789SOL HW233940 7.181 2.166 6.412 +10790SOL OW33941 5.625 2.939 5.886 +10790SOL HW133942 5.724 2.928 5.877 +10790SOL HW233943 5.585 2.853 5.918 +10791SOL OW33944 6.461 3.508 5.923 +10791SOL HW133945 6.384 3.473 5.869 +10791SOL HW233946 6.429 3.579 5.985 +10792SOL OW33947 5.816 4.352 0.113 +10792SOL HW133948 5.723 4.350 0.150 +10792SOL HW233949 5.817 4.313 0.021 +10793SOL OW33950 5.811 3.999 0.996 +10793SOL HW133951 5.846 3.982 1.088 +10793SOL HW233952 5.723 3.954 0.984 +10794SOL OW33953 5.605 4.092 0.647 +10794SOL HW133954 5.523 4.135 0.686 +10794SOL HW233955 5.577 4.019 0.584 +10795SOL OW33956 6.155 4.999 1.165 +10795SOL HW133957 6.062 4.992 1.128 +10795SOL HW233958 6.166 5.088 1.209 +10796SOL OW33959 7.141 5.235 0.703 +10796SOL HW133960 7.084 5.219 0.784 +10796SOL HW233961 7.082 5.245 0.623 +10797SOL OW33962 6.721 4.427 0.717 +10797SOL HW133963 6.778 4.505 0.692 +10797SOL HW233964 6.661 4.453 0.793 +10798SOL OW33965 7.341 4.331 0.231 +10798SOL HW133966 7.329 4.318 0.132 +10798SOL HW233967 7.311 4.250 0.280 +10799SOL OW33968 6.354 4.868 1.023 +10799SOL HW133969 6.276 4.885 1.083 +10799SOL HW233970 6.388 4.955 0.987 +10800SOL OW33971 6.436 4.522 1.823 +10800SOL HW133972 6.432 4.598 1.888 +10800SOL HW233973 6.458 4.558 1.732 +10801SOL OW33974 6.271 4.736 0.665 +10801SOL HW133975 6.340 4.720 0.735 +10801SOL HW233976 6.198 4.793 0.703 +10802SOL OW33977 6.272 4.885 1.803 +10802SOL HW133978 6.332 4.964 1.817 +10802SOL HW233979 6.186 4.916 1.762 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OW34007 7.180 3.838 1.480 +10812SOL HW134008 7.162 3.905 1.408 +10812SOL HW234009 7.177 3.884 1.569 +10813SOL OW34010 5.708 4.367 0.563 +10813SOL HW134011 5.663 4.279 0.580 +10813SOL HW234012 5.707 4.421 0.647 +10814SOL OW34013 5.613 5.320 0.117 +10814SOL HW134014 5.594 5.224 0.138 +10814SOL HW234015 5.580 5.378 0.192 +10815SOL OW34016 7.275 4.646 0.612 +10815SOL HW134017 7.370 4.617 0.620 +10815SOL HW234018 7.267 4.711 0.537 +10816SOL OW34019 5.699 4.461 1.597 +10816SOL HW134020 5.787 4.448 1.642 +10816SOL HW234021 5.686 4.558 1.575 +10817SOL OW34022 6.199 5.089 0.726 +10817SOL HW134023 6.150 5.002 0.735 +10817SOL HW234024 6.176 5.132 0.639 +10818SOL OW34025 6.879 4.952 1.423 +10818SOL HW134026 6.916 4.879 1.365 +10818SOL HW234027 6.931 4.957 1.508 +10819SOL OW34028 6.395 3.728 0.502 +10819SOL HW134029 6.435 3.819 0.493 +10819SOL HW234030 6.295 3.736 0.508 +10820SOL OW34031 5.783 4.700 1.264 +10820SOL HW134032 5.872 4.655 1.250 +10820SOL HW234033 5.710 4.635 1.245 +10821SOL OW34034 7.111 4.723 0.190 +10821SOL HW134035 7.048 4.647 0.203 +10821SOL HW234036 7.159 4.741 0.276 +10822SOL OW34037 6.773 5.516 1.616 +10822SOL HW134038 6.797 5.576 1.540 +10822SOL HW234039 6.780 5.421 1.586 +10823SOL OW34040 5.903 3.975 1.801 +10823SOL HW134041 5.974 4.046 1.807 +10823SOL HW234042 5.815 4.014 1.829 +10824SOL OW34043 7.052 5.141 0.953 +10824SOL HW134044 6.993 5.147 1.033 +10824SOL HW234045 7.037 5.053 0.907 +10825SOL OW34046 7.253 5.438 0.572 +10825SOL HW134047 7.212 5.415 0.484 +10825SOL HW234048 7.235 5.364 0.637 +10826SOL OW34049 6.184 4.453 0.270 +10826SOL HW134050 6.208 4.522 0.202 +10826SOL HW234051 6.106 4.486 0.324 +10827SOL OW34052 6.867 4.069 0.944 +10827SOL HW134053 6.781 4.019 0.931 +10827SOL HW234054 6.929 4.015 1.000 +10828SOL OW34055 7.162 5.386 0.307 +10828SOL HW134056 7.251 5.432 0.310 +10828SOL HW234057 7.141 5.362 0.212 +10829SOL OW34058 6.393 4.329 1.465 +10829SOL HW134059 6.346 4.326 1.554 +10829SOL HW234060 6.342 4.274 1.399 +10830SOL OW34061 6.980 4.193 1.674 +10830SOL HW134062 6.960 4.236 1.762 +10830SOL HW234063 7.058 4.131 1.683 +10831SOL OW34064 6.559 4.614 1.572 +10831SOL HW134065 6.605 4.530 1.543 +10831SOL HW234066 6.503 4.648 1.497 +10832SOL OW34067 6.577 4.134 1.242 +10832SOL HW134068 6.500 4.168 1.296 +10832SOL HW234069 6.543 4.083 1.163 +10833SOL OW34070 6.627 4.425 0.429 +10833SOL HW134071 6.653 4.421 0.525 +10833SOL HW234072 6.542 4.374 0.415 +10834SOL OW34073 5.662 4.535 0.789 +10834SOL HW134074 5.761 4.523 0.798 +10834SOL HW234075 5.638 4.630 0.810 +10835SOL OW34076 5.716 5.545 1.571 +10835SOL HW134077 5.706 5.530 1.670 +10835SOL HW234078 5.630 5.581 1.535 +10836SOL OW34079 6.451 4.072 0.195 +10836SOL HW134080 6.510 4.135 0.146 +10836SOL HW234081 6.470 3.978 0.166 +10837SOL OW34082 7.305 4.309 1.831 +10837SOL HW134083 7.279 4.398 1.795 +10837SOL HW234084 7.303 4.241 1.758 +10838SOL OW34085 6.948 4.868 0.545 +10838SOL HW134086 7.031 4.839 0.497 +10838SOL HW234087 6.899 4.935 0.489 +10839SOL OW34088 6.136 3.920 0.885 +10839SOL HW134089 6.131 3.915 0.985 +10839SOL HW234090 6.138 4.016 0.856 +10840SOL OW34091 6.594 5.180 0.477 +10840SOL HW134092 6.548 5.252 0.425 +10840SOL HW234093 6.590 5.200 0.575 +10841SOL OW34094 5.937 5.525 0.853 +10841SOL HW134095 5.987 5.439 0.859 +10841SOL HW234096 6.002 5.602 0.850 +10842SOL OW34097 7.381 4.790 0.873 +10842SOL HW134098 7.319 4.775 0.797 +10842SOL HW234099 7.329 4.801 0.958 +10843SOL OW34100 6.813 5.274 1.506 +10843SOL HW134101 6.819 5.197 1.570 +10843SOL HW234102 6.761 5.248 1.426 +10844SOL OW34103 5.907 4.667 0.242 +10844SOL HW134104 5.989 4.706 0.200 +10844SOL HW234105 5.880 4.585 0.193 +10845SOL OW34106 7.044 4.459 0.728 +10845SOL HW134107 7.039 4.394 0.803 +10845SOL HW234108 7.124 4.518 0.741 +10846SOL OW34109 6.047 4.990 1.727 +10846SOL HW134110 5.997 4.991 1.641 +10846SOL HW234111 5.984 4.972 1.803 +10847SOL OW34112 6.697 5.500 0.237 +10847SOL HW134113 6.637 5.438 0.287 +10847SOL HW234114 6.728 5.456 0.152 +10848SOL OW34115 5.788 4.009 1.498 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HW134143 6.451 5.213 1.101 +10857SOL HW234144 6.535 5.169 1.234 +10858SOL OW34145 6.937 4.314 1.433 +10858SOL HW134146 6.965 4.271 1.518 +10858SOL HW234147 6.962 4.410 1.434 +10859SOL OW34148 6.389 5.126 0.924 +10859SOL HW134149 6.479 5.140 0.882 +10859SOL HW234150 6.318 5.128 0.853 +10860SOL OW34151 6.508 4.227 0.899 +10860SOL HW134152 6.483 4.218 0.803 +10860SOL HW234153 6.556 4.145 0.930 +10861SOL OW34154 6.125 3.788 0.512 +10861SOL HW134155 6.044 3.789 0.570 +10861SOL HW234156 6.128 3.871 0.457 +10862SOL OW34157 7.020 4.912 0.041 +10862SOL HW134158 7.052 4.836 0.098 +10862SOL HW234159 6.928 4.939 0.071 +10863SOL OW34160 5.883 3.759 0.171 +10863SOL HW134161 5.932 3.843 0.150 +10863SOL HW234162 5.945 3.694 0.216 +10864SOL OW34163 6.521 3.960 0.480 +10864SOL HW134164 6.473 4.001 0.402 +10864SOL HW234165 6.620 3.958 0.461 +10865SOL OW34166 6.662 4.407 1.464 +10865SOL HW134167 6.582 4.346 1.467 +10865SOL HW234168 6.743 4.354 1.440 +10866SOL OW34169 6.813 5.294 0.793 +10866SOL HW134170 6.834 5.368 0.728 +10866SOL HW234171 6.881 5.294 0.866 +10867SOL OW34172 6.045 4.876 0.741 +10867SOL HW134173 5.974 4.849 0.806 +10867SOL HW234174 6.019 4.848 0.648 +10868SOL OW34175 6.857 5.521 0.591 +10868SOL HW134176 6.901 5.585 0.527 +10868SOL HW234177 6.807 5.573 0.661 +10869SOL OW34178 6.618 4.273 0.016 +10869SOL HW134179 6.577 4.355 -0.023 +10869SOL HW234180 6.682 4.299 0.089 +10870SOL OW34181 5.664 4.280 1.386 +10870SOL HW134182 5.756 4.279 1.345 +10870SOL HW234183 5.658 4.354 1.453 +10871SOL OW34184 6.147 3.946 1.147 +10871SOL HW134185 6.185 3.862 1.184 +10871SOL HW234186 6.059 3.965 1.191 +10872SOL OW34187 6.452 4.178 0.642 +10872SOL HW134188 6.420 4.250 0.580 +10872SOL HW234189 6.476 4.097 0.589 +10873SOL OW34190 6.603 3.763 0.753 +10873SOL HW134191 6.531 3.768 0.684 +10873SOL HW234192 6.579 3.694 0.822 +10874SOL OW34193 7.015 4.897 0.867 +10874SOL HW134194 6.960 4.813 0.860 +10874SOL HW234195 7.041 4.926 0.775 +10875SOL OW34196 7.052 4.314 0.992 +10875SOL HW134197 7.022 4.219 0.999 +10875SOL HW234198 7.125 4.330 1.058 +10876SOL OW34199 7.443 4.557 0.377 +10876SOL HW134200 7.485 4.493 0.441 +10876SOL HW234201 7.405 4.506 0.299 +10877SOL OW34202 6.074 5.109 0.174 +10877SOL HW134203 5.987 5.094 0.221 +10877SOL HW234204 6.057 5.135 0.079 +10878SOL OW34205 6.976 4.299 0.078 +10878SOL HW134206 6.922 4.278 0.159 +10878SOL HW234207 7.067 4.258 0.087 +10879SOL OW34208 6.113 3.980 0.328 +10879SOL HW134209 6.140 3.921 0.253 +10879SOL HW234210 6.113 4.075 0.297 +10880SOL OW34211 6.650 5.071 1.340 +10880SOL HW134212 6.570 5.048 1.395 +10880SOL HW234213 6.733 5.045 1.389 +10881SOL OW34214 7.178 5.353 1.625 +10881SOL HW134215 7.205 5.387 1.535 +10881SOL HW234216 7.257 5.315 1.671 +10882SOL OW34217 6.697 4.919 1.100 +10882SOL HW134218 6.657 4.963 1.181 +10882SOL HW234219 6.656 4.956 1.017 +10883SOL OW34220 7.224 4.823 1.079 +10883SOL HW134221 7.229 4.904 1.138 +10883SOL HW234222 7.138 4.825 1.028 +10884SOL OW34223 6.501 3.813 1.402 +10884SOL HW134224 6.526 3.793 1.307 +10884SOL HW234225 6.573 3.869 1.444 +10885SOL OW34226 6.566 4.840 1.719 +10885SOL HW134227 6.467 4.846 1.729 +10885SOL HW234228 6.589 4.760 1.663 +10886SOL OW34229 6.291 4.774 0.368 +10886SOL HW134230 6.277 4.781 0.467 +10886SOL HW234231 6.375 4.723 0.350 +10887SOL OW34232 5.996 4.537 1.251 +10887SOL HW134233 6.082 4.549 1.301 +10887SOL HW234234 5.954 4.450 1.278 +10888SOL OW34235 6.860 4.110 1.262 +10888SOL HW134236 6.881 4.184 1.326 +10888SOL HW234237 6.771 4.127 1.219 +10889SOL OW34238 5.650 5.288 1.331 +10889SOL HW134239 5.604 5.370 1.297 +10889SOL HW234240 5.748 5.307 1.340 +10890SOL OW34241 5.953 4.824 0.501 +10890SOL HW134242 5.946 4.907 0.445 +10890SOL HW234243 5.957 4.744 0.441 +10891SOL OW34244 6.152 4.261 0.865 +10891SOL HW134245 6.164 4.327 0.791 +10891SOL HW234246 6.198 4.295 0.948 +10892SOL OW34247 6.838 5.072 0.388 +10892SOL HW134248 6.888 5.149 0.428 +10892SOL HW234249 6.743 5.074 0.420 +10893SOL OW34250 6.858 5.169 1.142 +10893SOL HW134251 6.905 5.182 1.229 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HW234279 6.766 4.323 0.335 +10903SOL OW34280 5.893 3.937 1.231 +10903SOL HW134281 5.870 3.974 1.321 +10903SOL HW234282 5.863 3.842 1.225 +10904SOL OW34283 5.623 5.034 1.282 +10904SOL HW134284 5.676 4.985 1.350 +10904SOL HW234285 5.645 5.132 1.287 +10905SOL OW34286 6.318 4.358 1.064 +10905SOL HW134287 6.377 4.332 0.988 +10905SOL HW234288 6.290 4.454 1.053 +10906SOL OW34289 5.893 3.787 0.618 +10906SOL HW134290 5.882 3.881 0.651 +10906SOL HW234291 5.888 3.724 0.695 +10907SOL OW34292 7.208 4.091 0.374 +10907SOL HW134293 7.210 4.015 0.438 +10907SOL HW234294 7.160 4.168 0.414 +10908SOL OW34295 6.609 4.490 0.966 +10908SOL HW134296 6.624 4.511 1.062 +10908SOL HW234297 6.579 4.395 0.957 +10909SOL OW34298 6.566 5.297 1.700 +10909SOL HW134299 6.546 5.341 1.612 +10909SOL HW234300 6.605 5.206 1.684 +10910SOL OW34301 5.936 4.622 1.804 +10910SOL HW134302 6.012 4.666 1.852 +10910SOL HW234303 5.971 4.575 1.722 +10911SOL OW34304 7.126 3.998 0.125 +10911SOL HW134305 7.065 3.923 0.148 +10911SOL HW234306 7.148 4.050 0.208 +10912SOL OW34307 6.889 4.562 0.042 +10912SOL HW134308 6.923 4.469 0.057 +10912SOL HW234309 6.907 4.589 -0.053 +10913SOL OW34310 6.654 5.057 0.849 +10913SOL HW134311 6.661 4.973 0.794 +10913SOL HW234312 6.716 5.126 0.813 +10914SOL OW34313 5.905 4.534 0.949 +10914SOL HW134314 5.998 4.570 0.954 +10914SOL HW234315 5.899 4.449 1.001 +10915SOL OW34316 5.925 4.233 1.006 +10915SOL HW134317 5.873 4.150 0.989 +10915SOL HW234318 6.002 4.238 0.942 +10916SOL OW34319 6.724 4.104 1.678 +10916SOL HW134320 6.679 4.167 1.742 +10916SOL HW234321 6.817 4.135 1.661 +10917SOL OW34322 6.746 3.931 1.477 +10917SOL HW134323 6.746 3.995 1.554 +10917SOL HW234324 6.774 3.979 1.394 +10918SOL OW34325 5.594 5.050 0.200 +10918SOL HW134326 5.501 5.071 0.169 +10918SOL HW234327 5.604 4.951 0.213 +10919SOL OW34328 5.674 5.525 0.927 +10919SOL HW134329 5.632 5.439 0.900 +10919SOL HW234330 5.768 5.528 0.893 +10920SOL OW34331 6.090 5.292 0.910 +10920SOL HW134332 6.156 5.366 0.919 +10920SOL HW234333 6.134 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OW34850 5.988 4.475 3.460 +11093SOL HW134851 6.056 4.530 3.413 +11093SOL HW234852 6.028 4.387 3.487 +11094SOL OW34853 7.173 4.503 3.532 +11094SOL HW134854 7.081 4.541 3.527 +11094SOL HW234855 7.233 4.550 3.467 +11095SOL OW34856 6.599 3.829 3.632 +11095SOL HW134857 6.605 3.914 3.580 +11095SOL HW234858 6.631 3.753 3.575 +11096SOL OW34859 6.090 3.774 3.602 +11096SOL HW134860 6.048 3.717 3.532 +11096SOL HW234861 6.024 3.843 3.634 +11097SOL OW34862 6.159 4.594 2.891 +11097SOL HW134863 6.203 4.683 2.882 +11097SOL HW234864 6.096 4.594 2.968 +11098SOL OW34865 6.946 4.586 2.907 +11098SOL HW134866 6.871 4.586 2.841 +11098SOL HW234867 6.983 4.494 2.916 +11099SOL OW34868 6.795 4.249 2.137 +11099SOL HW134869 6.808 4.165 2.191 +11099SOL HW234870 6.766 4.323 2.197 +11100SOL OW34871 5.893 3.937 3.093 +11100SOL HW134872 5.870 3.974 3.183 +11100SOL HW234873 5.863 3.842 3.087 +11101SOL OW34874 5.623 5.034 3.144 +11101SOL HW134875 5.676 4.985 3.212 +11101SOL HW234876 5.645 5.132 3.149 +11102SOL OW34877 6.318 4.358 2.926 +11102SOL HW134878 6.377 4.332 2.850 +11102SOL HW234879 6.290 4.454 2.915 +11103SOL OW34880 5.893 3.787 2.480 +11103SOL HW134881 5.882 3.881 2.513 +11103SOL HW234882 5.888 3.724 2.557 +11104SOL OW34883 7.208 4.091 2.236 +11104SOL HW134884 7.210 4.015 2.300 +11104SOL HW234885 7.160 4.168 2.276 +11105SOL OW34886 6.609 4.490 2.828 +11105SOL HW134887 6.624 4.511 2.924 +11105SOL HW234888 6.579 4.395 2.819 +11106SOL OW34889 6.566 5.297 3.562 +11106SOL HW134890 6.546 5.341 3.474 +11106SOL HW234891 6.605 5.206 3.546 +11107SOL OW34892 5.936 4.622 3.666 +11107SOL HW134893 6.012 4.666 3.714 +11107SOL HW234894 5.971 4.575 3.584 +11108SOL OW34895 7.126 3.998 1.987 +11108SOL HW134896 7.065 3.923 2.010 +11108SOL HW234897 7.148 4.050 2.070 +11109SOL OW34898 6.889 4.562 1.904 +11109SOL HW134899 6.923 4.469 1.919 +11109SOL HW234900 6.907 4.589 1.809 +11110SOL OW34901 6.654 5.057 2.711 +11110SOL HW134902 6.661 4.973 2.656 +11110SOL HW234903 6.716 5.126 2.675 +11111SOL OW34904 5.905 4.534 2.811 +11111SOL HW134905 5.998 4.570 2.816 +11111SOL HW234906 5.899 4.449 2.863 +11112SOL OW34907 5.925 4.233 2.868 +11112SOL HW134908 5.873 4.150 2.851 +11112SOL HW234909 6.002 4.238 2.804 +11113SOL OW34910 6.724 4.104 3.540 +11113SOL HW134911 6.679 4.167 3.604 +11113SOL HW234912 6.817 4.135 3.523 +11114SOL OW34913 6.746 3.931 3.339 +11114SOL HW134914 6.746 3.995 3.416 +11114SOL HW234915 6.774 3.979 3.256 +11115SOL OW34916 5.594 5.050 2.062 +11115SOL HW134917 5.501 5.071 2.031 +11115SOL HW234918 5.604 4.951 2.075 +11116SOL OW34919 5.674 5.525 2.789 +11116SOL HW134920 5.632 5.439 2.762 +11116SOL HW234921 5.768 5.528 2.755 +11117SOL OW34922 6.090 5.292 2.772 +11117SOL HW134923 6.156 5.366 2.781 +11117SOL HW234924 6.134 5.213 2.730 +11118SOL OW34925 6.588 4.520 3.100 +11118SOL HW134926 6.629 4.488 3.186 +11118SOL HW234927 6.492 4.493 3.097 +11119SOL OW34928 5.626 4.268 2.976 +11119SOL HW134929 5.711 4.235 2.935 +11119SOL HW234930 5.639 4.283 3.074 +11120SOL OW34931 5.775 4.244 3.584 +11120SOL HW134932 5.834 4.204 3.514 +11120SOL HW234933 5.717 4.315 3.543 +11121SOL OW34934 6.955 4.674 3.522 +11121SOL HW134935 6.994 4.763 3.542 +11121SOL HW234936 6.965 4.654 3.425 +11122SOL OW34937 6.401 4.296 2.187 +11122SOL HW134938 6.408 4.207 2.141 +11122SOL HW234939 6.307 4.330 2.179 +11123SOL OW34940 5.838 5.288 3.606 +11123SOL HW134941 5.808 5.345 3.682 +11123SOL HW234942 5.831 5.191 3.632 +11124SOL OW34943 6.257 4.188 3.131 +11124SOL HW134944 6.223 4.099 3.101 +11124SOL HW234945 6.283 4.242 3.051 +11125SOL OW34946 6.516 5.402 3.327 +11125SOL HW134947 6.492 5.384 3.232 +11125SOL HW234948 6.546 5.496 3.337 +11126SOL OW34949 6.059 4.224 2.053 +11126SOL HW134950 6.120 4.304 2.057 +11126SOL HW234951 5.964 4.255 2.060 +11127SOL OW34952 5.745 4.861 3.328 +11127SOL HW134953 5.767 4.800 3.404 +11127SOL HW234954 5.755 4.812 3.242 +11128SOL OW34955 6.933 4.783 3.096 +11128SOL HW134956 6.957 4.720 3.022 +11128SOL HW234957 6.843 4.823 3.078 +11129SOL OW34958 6.888 4.579 2.171 +11129SOL HW134959 6.802 4.548 2.213 +11129SOL HW234960 6.884 4.565 2.072 +11130SOL OW34961 7.345 5.471 3.016 +11130SOL HW134962 7.406 5.501 2.943 +11130SOL HW234963 7.307 5.382 2.994 +11131SOL OW34964 6.838 5.455 2.990 +11131SOL HW134965 6.922 5.460 2.936 +11131SOL HW234966 6.815 5.359 3.008 +11132SOL OW34967 5.669 4.982 2.884 +11132SOL HW134968 5.664 4.981 2.984 +11132SOL HW234969 5.586 4.941 2.846 +11133SOL OW34970 6.274 5.386 3.578 +11133SOL HW134971 6.218 5.467 3.587 +11133SOL HW234972 6.326 5.390 3.492 +11134SOL OW34973 6.974 5.297 2.339 +11134SOL HW134974 7.041 5.309 2.265 +11134SOL HW234975 6.934 5.386 2.362 +11135SOL OW34976 5.716 5.518 3.713 +11135SOL HW134977 5.675 5.444 3.766 +11135SOL HW234978 5.780 5.569 3.771 +11136SOL OW34979 6.866 4.651 2.534 +11136SOL HW134980 6.926 4.570 2.536 +11136SOL HW234981 6.906 4.720 2.474 +11137SOL OW34982 6.416 4.997 3.284 +11137SOL HW134983 6.411 5.030 3.379 +11137SOL HW234984 6.330 5.016 3.238 +11138SOL OW34985 6.258 5.340 2.016 +11138SOL HW134986 6.267 5.350 1.917 +11138SOL HW234987 6.218 5.251 2.037 +11139SOL OW34988 5.849 4.050 2.582 +11139SOL HW134989 5.770 4.101 2.548 +11139SOL HW234990 5.840 4.035 2.680 +11140SOL OW34991 6.780 5.336 1.893 +11140SOL HW134992 6.786 5.243 1.930 +11140SOL HW234993 6.721 5.336 1.813 +11141SOL OW34994 6.408 4.726 3.234 +11141SOL HW134995 6.448 4.725 3.142 +11141SOL HW234996 6.418 4.818 3.274 +11142SOL OW34997 6.502 4.634 2.153 +11142SOL HW134998 6.565 4.672 2.085 +11142SOL HW234999 6.542 4.551 2.192 +11143SOL OW35000 7.090 5.331 1.906 +11143SOL HW135001 6.998 5.368 1.913 +11143SOL HW235002 7.128 5.351 1.816 +11144SOL OW35003 5.958 5.012 3.352 +11144SOL HW135004 5.945 5.105 3.318 +11144SOL HW235005 5.874 4.960 3.339 +11145SOL OW35006 6.625 4.822 2.558 +11145SOL HW135007 6.555 4.775 2.612 +11145SOL HW235008 6.684 4.754 2.515 +11146SOL OW35009 6.600 3.960 2.833 +11146SOL HW135010 6.592 3.924 2.740 +11146SOL HW235011 6.598 3.884 2.898 +11147SOL OW35012 6.176 5.211 2.353 +11147SOL HW135013 6.218 5.153 2.283 +11147SOL HW235014 6.132 5.290 2.309 +11148SOL OW35015 5.841 5.072 2.152 +11148SOL HW135016 5.745 5.073 2.125 +11148SOL HW235017 5.853 5.125 2.236 +11149SOL OW35018 5.691 4.737 3.588 +11149SOL HW135019 5.614 4.704 3.642 +11149SOL HW235020 5.776 4.707 3.630 +11150SOL OW35021 6.258 3.927 3.351 +11150SOL HW135022 6.348 3.911 3.311 +11150SOL HW235023 6.266 3.932 3.450 +11151SOL OW35024 5.661 4.069 1.895 +11151SOL HW135025 5.569 4.041 1.866 +11151SOL HW235026 5.692 4.146 1.839 +11152SOL OW35027 7.026 4.580 3.260 +11152SOL HW135028 6.969 4.632 3.197 +11152SOL HW235029 7.122 4.592 3.236 +11153SOL OW35030 5.658 3.890 2.180 +11153SOL HW135031 5.641 3.973 2.126 +11153SOL HW235032 5.748 3.853 2.158 +11154SOL OW35033 6.769 5.059 1.981 +11154SOL HW135034 6.670 5.048 1.983 +11154SOL HW235035 6.803 5.074 2.074 +11155SOL OW35036 6.199 4.566 3.293 +11155SOL HW135037 6.255 4.647 3.276 +11155SOL HW235038 6.258 4.486 3.296 +11156SOL OW35039 7.079 5.491 2.821 +11156SOL HW135040 7.112 5.555 2.752 +11156SOL HW235041 7.145 5.485 2.896 +11157SOL OW35042 6.302 4.289 3.570 +11157SOL HW135043 6.321 4.354 3.644 +11157SOL HW235044 6.362 4.209 3.579 +11158SOL OW35045 7.036 4.944 3.495 +11158SOL HW135046 7.027 4.934 3.594 +11158SOL HW235047 7.132 4.937 3.469 +11159SOL OW35048 5.976 5.465 3.422 +11159SOL HW135049 5.885 5.506 3.420 +11159SOL HW235050 5.969 5.371 3.454 +11160SOL OW35051 7.260 4.607 3.116 +11160SOL HW135052 7.233 4.518 3.079 +11160SOL HW235053 7.261 4.675 3.043 +11161SOL OW35054 6.811 4.049 2.311 +11161SOL HW135055 6.876 3.975 2.300 +11161SOL HW235056 6.831 4.099 2.395 +11162SOL OW35057 6.180 4.469 2.514 +11162SOL HW135058 6.230 4.554 2.495 +11162SOL HW235059 6.092 4.471 2.466 +11163SOL OW35060 7.316 4.658 3.379 +11163SOL HW135061 7.354 4.749 3.394 +11163SOL HW235062 7.308 4.641 3.280 +11164SOL OW35063 6.445 5.098 1.878 +11164SOL HW135064 6.399 5.113 1.966 +11164SOL HW235065 6.489 5.183 1.848 +11165SOL OW35066 6.247 5.514 2.815 +11165SOL HW135067 6.201 5.602 2.802 +11165SOL HW235068 6.346 5.526 2.808 +11166SOL OW35069 6.445 4.680 2.723 +11166SOL HW135070 6.499 4.611 2.771 +11166SOL HW235071 6.413 4.749 2.789 +11167SOL OW35072 6.669 4.708 1.949 +11167SOL HW135073 6.646 4.761 1.867 +11167SOL HW235074 6.750 4.652 1.930 +11168SOL OW35075 7.447 5.293 2.713 +11168SOL HW135076 7.376 5.281 2.643 +11168SOL HW235077 7.448 5.214 2.773 +11169SOL OW35078 5.807 5.038 3.706 +11169SOL HW135079 5.742 4.965 3.685 +11169SOL HW235080 5.811 5.052 3.804 +11170SOL OW35081 5.665 4.964 2.515 +11170SOL HW135082 5.664 4.917 2.603 +11170SOL HW235083 5.747 4.936 2.464 +11171SOL OW35084 6.258 5.115 3.486 +11171SOL HW135085 6.180 5.065 3.524 +11171SOL HW235086 6.255 5.210 3.517 +11172SOL OW35087 7.410 3.916 3.089 +11172SOL HW135088 7.406 3.826 3.133 +11172SOL HW235089 7.413 3.905 2.990 +11173SOL OW35090 6.014 4.148 2.382 +11173SOL HW135091 6.044 4.076 2.320 +11173SOL HW235092 5.975 4.108 2.465 +11174SOL OW35093 5.903 4.271 3.142 +11174SOL HW135094 5.941 4.212 3.214 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HW235122 5.585 4.715 2.194 +11184SOL OW35123 6.461 5.370 2.199 +11184SOL HW135124 6.384 5.335 2.145 +11184SOL HW235125 6.429 5.441 2.261 +11185SOL OW35126 5.816 4.352 3.837 +11185SOL HW135127 5.723 4.350 3.874 +11185SOL HW235128 5.817 4.313 3.745 +11186SOL OW35129 5.811 3.999 4.720 +11186SOL HW135130 5.846 3.982 4.812 +11186SOL HW235131 5.723 3.954 4.708 +11187SOL OW35132 5.605 4.092 4.371 +11187SOL HW135133 5.523 4.135 4.410 +11187SOL HW235134 5.577 4.019 4.308 +11188SOL OW35135 6.155 4.999 4.889 +11188SOL HW135136 6.062 4.992 4.852 +11188SOL HW235137 6.166 5.088 4.933 +11189SOL OW35138 7.141 5.235 4.427 +11189SOL HW135139 7.084 5.219 4.508 +11189SOL HW235140 7.082 5.245 4.347 +11190SOL OW35141 6.721 4.427 4.441 +11190SOL HW135142 6.778 4.505 4.416 +11190SOL HW235143 6.661 4.453 4.517 +11191SOL OW35144 7.341 4.331 3.955 +11191SOL HW135145 7.329 4.318 3.856 +11191SOL HW235146 7.311 4.250 4.004 +11192SOL OW35147 6.354 4.868 4.747 +11192SOL HW135148 6.276 4.885 4.807 +11192SOL HW235149 6.388 4.955 4.711 +11193SOL OW35150 6.436 4.522 5.547 +11193SOL HW135151 6.432 4.598 5.612 +11193SOL HW235152 6.458 4.558 5.456 +11194SOL OW35153 6.271 4.736 4.389 +11194SOL HW135154 6.340 4.720 4.459 +11194SOL HW235155 6.198 4.793 4.427 +11195SOL OW35156 6.272 4.885 5.527 +11195SOL HW135157 6.332 4.964 5.541 +11195SOL HW235158 6.186 4.916 5.486 +11196SOL OW35159 5.921 5.159 4.785 +11196SOL HW135160 5.843 5.128 4.732 +11196SOL HW235161 5.979 5.217 4.728 +11197SOL OW35162 7.046 5.229 5.063 +11197SOL HW135163 7.070 5.323 5.089 +11197SOL HW235164 7.030 5.175 5.145 +11198SOL OW35165 6.024 4.116 5.223 +11198SOL HW135166 6.106 4.060 5.232 +11198SOL HW235167 5.943 4.058 5.227 +11199SOL OW35168 5.817 5.437 4.207 +11199SOL HW135169 5.851 5.514 4.261 +11199SOL HW235170 5.861 5.437 4.117 +11200SOL OW35171 6.713 5.065 5.414 +11200SOL HW135172 6.760 5.065 5.502 +11200SOL HW235173 6.665 4.978 5.403 +11201SOL OW35174 5.816 5.158 4.262 +11201SOL HW135175 5.790 5.254 4.262 +11201SOL HW235176 5.745 5.104 4.307 +11202SOL OW35177 5.826 4.815 4.610 +11202SOL HW135178 5.840 4.731 4.662 +11202SOL HW235179 5.771 4.879 4.665 +11203SOL OW35180 6.206 5.510 5.163 +11203SOL HW135181 6.114 5.493 5.198 +11203SOL HW235182 6.234 5.602 5.189 +11204SOL OW35183 6.192 4.688 3.847 +11204SOL HW135184 6.199 4.772 3.793 +11204SOL HW235185 6.238 4.701 3.935 +11205SOL OW35186 7.180 3.838 5.204 +11205SOL HW135187 7.162 3.905 5.132 +11205SOL HW235188 7.177 3.884 5.293 +11206SOL OW35189 5.708 4.367 4.287 +11206SOL HW135190 5.663 4.279 4.304 +11206SOL HW235191 5.707 4.421 4.371 +11207SOL OW35192 5.613 5.320 3.841 +11207SOL HW135193 5.594 5.224 3.862 +11207SOL HW235194 5.580 5.378 3.916 +11208SOL OW35195 7.275 4.646 4.336 +11208SOL HW135196 7.370 4.617 4.344 +11208SOL HW235197 7.267 4.711 4.261 +11209SOL OW35198 5.699 4.461 5.321 +11209SOL HW135199 5.787 4.448 5.366 +11209SOL HW235200 5.686 4.558 5.299 +11210SOL OW35201 6.199 5.089 4.450 +11210SOL HW135202 6.150 5.002 4.459 +11210SOL HW235203 6.176 5.132 4.363 +11211SOL OW35204 6.879 4.952 5.147 +11211SOL HW135205 6.916 4.879 5.089 +11211SOL HW235206 6.931 4.957 5.232 +11212SOL OW35207 6.395 3.728 4.226 +11212SOL HW135208 6.435 3.819 4.217 +11212SOL HW235209 6.295 3.736 4.232 +11213SOL OW35210 5.783 4.700 4.988 +11213SOL HW135211 5.872 4.655 4.974 +11213SOL HW235212 5.710 4.635 4.969 +11214SOL OW35213 7.111 4.723 3.914 +11214SOL HW135214 7.048 4.647 3.927 +11214SOL HW235215 7.159 4.741 4.000 +11215SOL OW35216 6.773 5.516 5.340 +11215SOL HW135217 6.797 5.576 5.264 +11215SOL HW235218 6.780 5.421 5.310 +11216SOL OW35219 5.903 3.975 5.525 +11216SOL HW135220 5.974 4.046 5.531 +11216SOL HW235221 5.815 4.014 5.553 +11217SOL OW35222 7.052 5.141 4.677 +11217SOL HW135223 6.993 5.147 4.757 +11217SOL HW235224 7.037 5.053 4.631 +11218SOL OW35225 7.253 5.438 4.296 +11218SOL HW135226 7.212 5.415 4.208 +11218SOL HW235227 7.235 5.364 4.361 +11219SOL OW35228 6.184 4.453 3.994 +11219SOL HW135229 6.208 4.522 3.926 +11219SOL HW235230 6.106 4.486 4.048 +11220SOL OW35231 6.867 4.069 4.668 +11220SOL HW135232 6.781 4.019 4.655 +11220SOL HW235233 6.929 4.015 4.724 +11221SOL OW35234 7.162 5.386 4.031 +11221SOL HW135235 7.251 5.432 4.034 +11221SOL HW235236 7.141 5.362 3.936 +11222SOL OW35237 6.393 4.329 5.189 +11222SOL HW135238 6.346 4.326 5.278 +11222SOL HW235239 6.342 4.274 5.123 +11223SOL OW35240 6.980 4.193 5.398 +11223SOL HW135241 6.960 4.236 5.486 +11223SOL HW235242 7.058 4.131 5.407 +11224SOL OW35243 6.559 4.614 5.296 +11224SOL HW135244 6.605 4.530 5.267 +11224SOL HW235245 6.503 4.648 5.221 +11225SOL OW35246 6.577 4.134 4.966 +11225SOL HW135247 6.500 4.168 5.020 +11225SOL HW235248 6.543 4.083 4.887 +11226SOL OW35249 6.627 4.425 4.153 +11226SOL HW135250 6.653 4.421 4.249 +11226SOL HW235251 6.542 4.374 4.139 +11227SOL OW35252 5.662 4.535 4.513 +11227SOL HW135253 5.761 4.523 4.522 +11227SOL HW235254 5.638 4.630 4.534 +11228SOL OW35255 5.716 5.545 5.295 +11228SOL HW135256 5.706 5.530 5.394 +11228SOL HW235257 5.630 5.581 5.259 +11229SOL OW35258 6.451 4.072 3.919 +11229SOL HW135259 6.510 4.135 3.870 +11229SOL HW235260 6.470 3.978 3.890 +11230SOL OW35261 7.305 4.309 5.555 +11230SOL HW135262 7.279 4.398 5.519 +11230SOL HW235263 7.303 4.241 5.482 +11231SOL OW35264 6.948 4.868 4.269 +11231SOL HW135265 7.031 4.839 4.221 +11231SOL HW235266 6.899 4.935 4.213 +11232SOL OW35267 6.136 3.920 4.609 +11232SOL HW135268 6.131 3.915 4.709 +11232SOL HW235269 6.138 4.016 4.580 +11233SOL OW35270 6.594 5.180 4.201 +11233SOL HW135271 6.548 5.252 4.149 +11233SOL HW235272 6.590 5.200 4.299 +11234SOL OW35273 5.937 5.525 4.577 +11234SOL HW135274 5.987 5.439 4.583 +11234SOL HW235275 6.002 5.602 4.574 +11235SOL OW35276 7.381 4.790 4.597 +11235SOL HW135277 7.319 4.775 4.521 +11235SOL HW235278 7.329 4.801 4.682 +11236SOL OW35279 6.813 5.274 5.230 +11236SOL HW135280 6.819 5.197 5.294 +11236SOL HW235281 6.761 5.248 5.150 +11237SOL OW35282 5.907 4.667 3.966 +11237SOL HW135283 5.989 4.706 3.924 +11237SOL HW235284 5.880 4.585 3.917 +11238SOL OW35285 7.044 4.459 4.452 +11238SOL HW135286 7.039 4.394 4.527 +11238SOL HW235287 7.124 4.518 4.465 +11239SOL OW35288 6.047 4.990 5.451 +11239SOL HW135289 5.997 4.991 5.365 +11239SOL HW235290 5.984 4.972 5.527 +11240SOL OW35291 6.697 5.500 3.961 +11240SOL HW135292 6.637 5.438 4.011 +11240SOL HW235293 6.728 5.456 3.876 +11241SOL OW35294 5.788 4.009 5.222 +11241SOL HW135295 5.708 4.069 5.209 +11241SOL HW235296 5.778 3.960 5.308 +11242SOL OW35297 6.050 5.467 4.047 +11242SOL HW135298 6.083 5.506 4.133 +11242SOL HW235299 6.126 5.460 3.982 +11243SOL OW35300 6.986 3.831 4.150 +11243SOL HW135301 6.962 3.794 4.060 +11243SOL HW235302 7.085 3.847 4.154 +11244SOL OW35303 6.526 5.422 4.628 +11244SOL HW135304 6.606 5.365 4.649 +11244SOL HW235305 6.477 5.382 4.551 +11245SOL OW35306 5.968 4.424 4.204 +11245SOL HW135307 6.013 4.334 4.201 +11245SOL HW235308 5.874 4.413 4.237 +11246SOL OW35309 7.133 3.946 5.453 +11246SOL HW135310 7.128 3.983 5.545 +11246SOL HW235311 7.061 3.877 5.441 +11247SOL OW35312 6.200 3.846 3.841 +11247SOL HW135313 6.298 3.824 3.848 +11247SOL HW235314 6.169 3.829 3.748 +11248SOL OW35315 6.367 3.988 5.473 +11248SOL HW135316 6.434 3.927 5.516 +11248SOL HW235317 6.294 4.007 5.538 +11249SOL OW35318 6.474 5.238 4.919 +11249SOL HW135319 6.451 5.213 4.825 +11249SOL HW235320 6.535 5.169 4.958 +11250SOL OW35321 6.937 4.314 5.157 +11250SOL HW135322 6.965 4.271 5.242 +11250SOL HW235323 6.962 4.410 5.158 +11251SOL OW35324 6.389 5.126 4.648 +11251SOL HW135325 6.479 5.140 4.606 +11251SOL HW235326 6.318 5.128 4.577 +11252SOL OW35327 6.508 4.227 4.623 +11252SOL HW135328 6.483 4.218 4.527 +11252SOL HW235329 6.556 4.145 4.654 +11253SOL OW35330 6.125 3.788 4.236 +11253SOL HW135331 6.044 3.789 4.294 +11253SOL HW235332 6.128 3.871 4.181 +11254SOL OW35333 7.020 4.912 3.765 +11254SOL HW135334 7.052 4.836 3.822 +11254SOL HW235335 6.928 4.939 3.795 +11255SOL OW35336 5.883 3.759 3.895 +11255SOL HW135337 5.932 3.843 3.874 +11255SOL HW235338 5.945 3.694 3.940 +11256SOL OW35339 6.521 3.960 4.204 +11256SOL HW135340 6.473 4.001 4.126 +11256SOL HW235341 6.620 3.958 4.185 +11257SOL OW35342 6.662 4.407 5.188 +11257SOL HW135343 6.582 4.346 5.191 +11257SOL HW235344 6.743 4.354 5.164 +11258SOL OW35345 6.813 5.294 4.517 +11258SOL HW135346 6.834 5.368 4.452 +11258SOL HW235347 6.881 5.294 4.590 +11259SOL OW35348 6.045 4.876 4.465 +11259SOL HW135349 5.974 4.849 4.530 +11259SOL HW235350 6.019 4.848 4.372 +11260SOL OW35351 6.857 5.521 4.315 +11260SOL HW135352 6.901 5.585 4.251 +11260SOL HW235353 6.807 5.573 4.385 +11261SOL OW35354 6.618 4.273 3.740 +11261SOL HW135355 6.577 4.355 3.701 +11261SOL HW235356 6.682 4.299 3.813 +11262SOL OW35357 5.664 4.280 5.110 +11262SOL HW135358 5.756 4.279 5.069 +11262SOL HW235359 5.658 4.354 5.177 +11263SOL OW35360 6.147 3.946 4.871 +11263SOL HW135361 6.185 3.862 4.908 +11263SOL HW235362 6.059 3.965 4.915 +11264SOL OW35363 6.452 4.178 4.366 +11264SOL HW135364 6.420 4.250 4.304 +11264SOL HW235365 6.476 4.097 4.313 +11265SOL OW35366 6.603 3.763 4.477 +11265SOL HW135367 6.531 3.768 4.408 +11265SOL HW235368 6.579 3.694 4.546 +11266SOL OW35369 7.015 4.897 4.591 +11266SOL HW135370 6.960 4.813 4.584 +11266SOL HW235371 7.041 4.926 4.499 +11267SOL OW35372 7.052 4.314 4.716 +11267SOL HW135373 7.022 4.219 4.723 +11267SOL HW235374 7.125 4.330 4.782 +11268SOL OW35375 7.443 4.557 4.101 +11268SOL HW135376 7.485 4.493 4.165 +11268SOL HW235377 7.405 4.506 4.023 +11269SOL OW35378 6.074 5.109 3.898 +11269SOL HW135379 5.987 5.094 3.945 +11269SOL HW235380 6.057 5.135 3.803 +11270SOL OW35381 6.976 4.299 3.802 +11270SOL HW135382 6.922 4.278 3.883 +11270SOL HW235383 7.067 4.258 3.811 +11271SOL OW35384 6.113 3.980 4.052 +11271SOL HW135385 6.140 3.921 3.977 +11271SOL HW235386 6.113 4.075 4.021 +11272SOL OW35387 6.650 5.071 5.064 +11272SOL HW135388 6.570 5.048 5.119 +11272SOL HW235389 6.733 5.045 5.113 +11273SOL OW35390 7.178 5.353 5.349 +11273SOL HW135391 7.205 5.387 5.259 +11273SOL HW235392 7.257 5.315 5.395 +11274SOL OW35393 6.697 4.919 4.824 +11274SOL HW135394 6.657 4.963 4.905 +11274SOL HW235395 6.656 4.956 4.741 +11275SOL OW35396 7.224 4.823 4.803 +11275SOL HW135397 7.229 4.904 4.862 +11275SOL HW235398 7.138 4.825 4.752 +11276SOL OW35399 6.501 3.813 5.126 +11276SOL HW135400 6.526 3.793 5.031 +11276SOL HW235401 6.573 3.869 5.168 +11277SOL OW35402 6.566 4.840 5.443 +11277SOL HW135403 6.467 4.846 5.453 +11277SOL HW235404 6.589 4.760 5.387 +11278SOL OW35405 6.291 4.774 4.092 +11278SOL HW135406 6.277 4.781 4.191 +11278SOL HW235407 6.375 4.723 4.074 +11279SOL OW35408 5.996 4.537 4.975 +11279SOL HW135409 6.082 4.549 5.025 +11279SOL HW235410 5.954 4.450 5.002 +11280SOL OW35411 6.860 4.110 4.986 +11280SOL HW135412 6.881 4.184 5.050 +11280SOL HW235413 6.771 4.127 4.943 +11281SOL OW35414 5.650 5.288 5.055 +11281SOL HW135415 5.604 5.370 5.021 +11281SOL HW235416 5.748 5.307 5.064 +11282SOL OW35417 5.953 4.824 4.225 +11282SOL HW135418 5.946 4.907 4.169 +11282SOL HW235419 5.957 4.744 4.165 +11283SOL OW35420 6.152 4.261 4.589 +11283SOL HW135421 6.164 4.327 4.515 +11283SOL HW235422 6.198 4.295 4.672 +11284SOL OW35423 6.838 5.072 4.112 +11284SOL HW135424 6.888 5.149 4.152 +11284SOL HW235425 6.743 5.074 4.144 +11285SOL OW35426 6.858 5.169 4.866 +11285SOL HW135427 6.905 5.182 4.953 +11285SOL HW235428 6.792 5.095 4.875 +11286SOL OW35429 7.168 4.363 4.196 +11286SOL HW135430 7.137 4.424 4.269 +11286SOL HW235431 7.218 4.415 4.127 +11287SOL OW35432 5.940 5.234 5.053 +11287SOL HW135433 5.919 5.190 4.966 +11287SOL HW235434 6.037 5.260 5.056 +11288SOL OW35435 5.988 4.475 5.322 +11288SOL HW135436 6.056 4.530 5.275 +11288SOL HW235437 6.028 4.387 5.349 +11289SOL OW35438 7.173 4.503 5.394 +11289SOL HW135439 7.081 4.541 5.389 +11289SOL HW235440 7.233 4.550 5.329 +11290SOL OW35441 6.599 3.829 5.494 +11290SOL HW135442 6.605 3.914 5.442 +11290SOL HW235443 6.631 3.753 5.437 +11291SOL OW35444 6.090 3.774 5.464 +11291SOL HW135445 6.048 3.717 5.394 +11291SOL HW235446 6.024 3.843 5.496 +11292SOL OW35447 6.159 4.594 4.753 +11292SOL HW135448 6.203 4.683 4.744 +11292SOL HW235449 6.096 4.594 4.830 +11293SOL OW35450 6.946 4.586 4.769 +11293SOL HW135451 6.871 4.586 4.703 +11293SOL HW235452 6.983 4.494 4.778 +11294SOL OW35453 6.795 4.249 3.999 +11294SOL HW135454 6.808 4.165 4.053 +11294SOL HW235455 6.766 4.323 4.059 +11295SOL OW35456 5.893 3.937 4.955 +11295SOL HW135457 5.870 3.974 5.045 +11295SOL HW235458 5.863 3.842 4.949 +11296SOL OW35459 5.623 5.034 5.006 +11296SOL HW135460 5.676 4.985 5.074 +11296SOL HW235461 5.645 5.132 5.011 +11297SOL OW35462 6.318 4.358 4.788 +11297SOL HW135463 6.377 4.332 4.712 +11297SOL HW235464 6.290 4.454 4.777 +11298SOL OW35465 5.893 3.787 4.342 +11298SOL HW135466 5.882 3.881 4.375 +11298SOL HW235467 5.888 3.724 4.419 +11299SOL OW35468 7.208 4.091 4.098 +11299SOL HW135469 7.210 4.015 4.162 +11299SOL HW235470 7.160 4.168 4.138 +11300SOL OW35471 6.609 4.490 4.690 +11300SOL HW135472 6.624 4.511 4.786 +11300SOL HW235473 6.579 4.395 4.681 +11301SOL OW35474 6.566 5.297 5.424 +11301SOL HW135475 6.546 5.341 5.336 +11301SOL HW235476 6.605 5.206 5.408 +11302SOL OW35477 5.936 4.622 5.528 +11302SOL HW135478 6.012 4.666 5.576 +11302SOL HW235479 5.971 4.575 5.446 +11303SOL OW35480 7.126 3.998 3.849 +11303SOL HW135481 7.065 3.923 3.872 +11303SOL HW235482 7.148 4.050 3.932 +11304SOL OW35483 6.889 4.562 3.766 +11304SOL HW135484 6.923 4.469 3.781 +11304SOL HW235485 6.907 4.589 3.671 +11305SOL OW35486 6.654 5.057 4.573 +11305SOL HW135487 6.661 4.973 4.518 +11305SOL HW235488 6.716 5.126 4.537 +11306SOL OW35489 5.905 4.534 4.673 +11306SOL HW135490 5.998 4.570 4.678 +11306SOL HW235491 5.899 4.449 4.725 +11307SOL OW35492 5.925 4.233 4.730 +11307SOL HW135493 5.873 4.150 4.713 +11307SOL HW235494 6.002 4.238 4.666 +11308SOL OW35495 6.724 4.104 5.402 +11308SOL HW135496 6.679 4.167 5.466 +11308SOL HW235497 6.817 4.135 5.385 +11309SOL OW35498 6.746 3.931 5.201 +11309SOL HW135499 6.746 3.995 5.278 +11309SOL HW235500 6.774 3.979 5.118 +11310SOL OW35501 5.594 5.050 3.924 +11310SOL HW135502 5.501 5.071 3.893 +11310SOL HW235503 5.604 4.951 3.937 +11311SOL OW35504 5.674 5.525 4.651 +11311SOL HW135505 5.632 5.439 4.624 +11311SOL HW235506 5.768 5.528 4.617 +11312SOL OW35507 6.090 5.292 4.634 +11312SOL HW135508 6.156 5.366 4.643 +11312SOL HW235509 6.134 5.213 4.592 +11313SOL OW35510 6.588 4.520 4.962 +11313SOL HW135511 6.629 4.488 5.048 +11313SOL HW235512 6.492 4.493 4.959 +11314SOL OW35513 5.626 4.268 4.838 +11314SOL HW135514 5.711 4.235 4.797 +11314SOL HW235515 5.639 4.283 4.936 +11315SOL OW35516 5.775 4.244 5.446 +11315SOL HW135517 5.834 4.204 5.376 +11315SOL HW235518 5.717 4.315 5.405 +11316SOL OW35519 6.955 4.674 5.384 +11316SOL HW135520 6.994 4.763 5.404 +11316SOL HW235521 6.965 4.654 5.287 +11317SOL OW35522 6.401 4.296 4.049 +11317SOL HW135523 6.408 4.207 4.003 +11317SOL HW235524 6.307 4.330 4.041 +11318SOL OW35525 5.838 5.288 5.468 +11318SOL HW135526 5.808 5.345 5.544 +11318SOL HW235527 5.831 5.191 5.494 +11319SOL OW35528 6.257 4.188 4.993 +11319SOL HW135529 6.223 4.099 4.963 +11319SOL HW235530 6.283 4.242 4.913 +11320SOL OW35531 6.516 5.402 5.189 +11320SOL HW135532 6.492 5.384 5.094 +11320SOL HW235533 6.546 5.496 5.199 +11321SOL OW35534 6.059 4.224 3.915 +11321SOL HW135535 6.120 4.304 3.919 +11321SOL HW235536 5.964 4.255 3.922 +11322SOL OW35537 5.745 4.861 5.190 +11322SOL HW135538 5.767 4.800 5.266 +11322SOL HW235539 5.755 4.812 5.104 +11323SOL OW35540 6.933 4.783 4.958 +11323SOL HW135541 6.957 4.720 4.884 +11323SOL HW235542 6.843 4.823 4.940 +11324SOL OW35543 6.888 4.579 4.033 +11324SOL HW135544 6.802 4.548 4.075 +11324SOL HW235545 6.884 4.565 3.934 +11325SOL OW35546 7.345 5.471 4.878 +11325SOL HW135547 7.406 5.501 4.805 +11325SOL HW235548 7.307 5.382 4.856 +11326SOL OW35549 6.838 5.455 4.852 +11326SOL HW135550 6.922 5.460 4.798 +11326SOL HW235551 6.815 5.359 4.870 +11327SOL OW35552 5.669 4.982 4.746 +11327SOL HW135553 5.664 4.981 4.846 +11327SOL HW235554 5.586 4.941 4.708 +11328SOL OW35555 6.274 5.386 5.440 +11328SOL HW135556 6.218 5.467 5.449 +11328SOL HW235557 6.326 5.390 5.354 +11329SOL OW35558 6.974 5.297 4.201 +11329SOL HW135559 7.041 5.309 4.127 +11329SOL HW235560 6.934 5.386 4.224 +11330SOL OW35561 5.716 5.518 5.575 +11330SOL HW135562 5.675 5.444 5.628 +11330SOL HW235563 5.780 5.569 5.633 +11331SOL OW35564 6.866 4.651 4.396 +11331SOL HW135565 6.926 4.570 4.398 +11331SOL HW235566 6.906 4.720 4.336 +11332SOL OW35567 6.416 4.997 5.146 +11332SOL HW135568 6.411 5.030 5.241 +11332SOL HW235569 6.330 5.016 5.100 +11333SOL OW35570 6.258 5.340 3.878 +11333SOL HW135571 6.267 5.350 3.779 +11333SOL HW235572 6.218 5.251 3.899 +11334SOL OW35573 5.849 4.050 4.444 +11334SOL HW135574 5.770 4.101 4.410 +11334SOL HW235575 5.840 4.035 4.542 +11335SOL OW35576 6.780 5.336 3.755 +11335SOL HW135577 6.786 5.243 3.792 +11335SOL HW235578 6.721 5.336 3.675 +11336SOL OW35579 6.408 4.726 5.096 +11336SOL HW135580 6.448 4.725 5.004 +11336SOL HW235581 6.418 4.818 5.136 +11337SOL OW35582 6.502 4.634 4.015 +11337SOL HW135583 6.565 4.672 3.947 +11337SOL HW235584 6.542 4.551 4.054 +11338SOL OW35585 7.090 5.331 3.768 +11338SOL HW135586 6.998 5.368 3.775 +11338SOL HW235587 7.128 5.351 3.678 +11339SOL OW35588 5.958 5.012 5.214 +11339SOL HW135589 5.945 5.105 5.180 +11339SOL HW235590 5.874 4.960 5.201 +11340SOL OW35591 6.625 4.822 4.420 +11340SOL HW135592 6.555 4.775 4.474 +11340SOL HW235593 6.684 4.754 4.377 +11341SOL OW35594 6.600 3.960 4.695 +11341SOL HW135595 6.592 3.924 4.602 +11341SOL HW235596 6.598 3.884 4.760 +11342SOL OW35597 6.176 5.211 4.215 +11342SOL HW135598 6.218 5.153 4.145 +11342SOL HW235599 6.132 5.290 4.171 +11343SOL OW35600 5.841 5.072 4.014 +11343SOL HW135601 5.745 5.073 3.987 +11343SOL HW235602 5.853 5.125 4.098 +11344SOL OW35603 5.691 4.737 5.450 +11344SOL HW135604 5.614 4.704 5.504 +11344SOL HW235605 5.776 4.707 5.492 +11345SOL OW35606 6.258 3.927 5.213 +11345SOL HW135607 6.348 3.911 5.173 +11345SOL HW235608 6.266 3.932 5.312 +11346SOL OW35609 5.661 4.069 3.757 +11346SOL HW135610 5.569 4.041 3.728 +11346SOL HW235611 5.692 4.146 3.701 +11347SOL OW35612 7.026 4.580 5.122 +11347SOL HW135613 6.969 4.632 5.059 +11347SOL HW235614 7.122 4.592 5.098 +11348SOL OW35615 5.658 3.890 4.042 +11348SOL HW135616 5.641 3.973 3.988 +11348SOL HW235617 5.748 3.853 4.020 +11349SOL OW35618 6.769 5.059 3.843 +11349SOL HW135619 6.670 5.048 3.845 +11349SOL HW235620 6.803 5.074 3.936 +11350SOL OW35621 6.199 4.566 5.155 +11350SOL HW135622 6.255 4.647 5.138 +11350SOL HW235623 6.258 4.486 5.158 +11351SOL OW35624 7.079 5.491 4.683 +11351SOL HW135625 7.112 5.555 4.614 +11351SOL HW235626 7.145 5.485 4.758 +11352SOL OW35627 6.302 4.289 5.432 +11352SOL HW135628 6.321 4.354 5.506 +11352SOL HW235629 6.362 4.209 5.441 +11353SOL OW35630 7.036 4.944 5.357 +11353SOL HW135631 7.027 4.934 5.456 +11353SOL HW235632 7.132 4.937 5.331 +11354SOL OW35633 5.976 5.465 5.284 +11354SOL HW135634 5.885 5.506 5.282 +11354SOL HW235635 5.969 5.371 5.316 +11355SOL OW35636 7.260 4.607 4.978 +11355SOL HW135637 7.233 4.518 4.941 +11355SOL HW235638 7.261 4.675 4.905 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OW35666 5.665 4.964 4.377 +11365SOL HW135667 5.664 4.917 4.465 +11365SOL HW235668 5.747 4.936 4.326 +11366SOL OW35669 6.258 5.115 5.348 +11366SOL HW135670 6.180 5.065 5.386 +11366SOL HW235671 6.255 5.210 5.379 +11367SOL OW35672 7.410 3.916 4.951 +11367SOL HW135673 7.406 3.826 4.995 +11367SOL HW235674 7.413 3.905 4.852 +11368SOL OW35675 6.014 4.148 4.244 +11368SOL HW135676 6.044 4.076 4.182 +11368SOL HW235677 5.975 4.108 4.327 +11369SOL OW35678 5.903 4.271 5.004 +11369SOL HW135679 5.941 4.212 5.076 +11369SOL HW235680 5.943 4.245 4.916 +11370SOL OW35681 6.398 5.310 4.411 +11370SOL HW135682 6.430 5.320 4.317 +11370SOL HW235683 6.319 5.248 4.413 +11371SOL OW35684 7.010 3.938 4.836 +11371SOL HW135685 7.062 3.873 4.891 +11371SOL HW235686 6.961 4.001 4.897 +11372SOL OW35687 6.587 3.758 4.878 +11372SOL HW135688 6.524 3.686 4.847 +11372SOL HW235689 6.680 3.722 4.878 +11373SOL OW35690 6.356 5.054 4.025 +11373SOL HW135691 6.310 4.967 4.042 +11373SOL HW235692 6.447 5.051 4.066 +11374SOL OW35693 6.204 5.291 5.008 +11374SOL HW135694 6.199 5.373 5.065 +11374SOL HW235695 6.293 5.288 4.963 +11375SOL OW35696 6.938 3.776 3.892 +11375SOL HW135697 6.973 3.735 3.808 +11375SOL HW235698 6.848 3.738 3.912 +11376SOL OW35699 6.886 4.177 4.415 +11376SOL HW135700 6.827 4.257 4.419 +11376SOL HW235701 6.901 4.142 4.508 +11377SOL OW35702 7.179 3.945 4.606 +11377SOL HW135703 7.095 3.944 4.660 +11377SOL HW235704 7.181 4.028 4.550 +11378SOL OW35705 5.625 4.801 4.024 +11378SOL HW135706 5.724 4.790 4.015 +11378SOL HW235707 5.585 4.715 4.056 +11379SOL OW35708 6.461 5.370 4.061 +11379SOL HW135709 6.384 5.335 4.007 +11379SOL HW235710 6.429 5.441 4.123 +11380SOL OW35711 5.816 4.352 5.699 +11380SOL HW135712 5.723 4.350 5.736 +11380SOL HW235713 5.817 4.313 5.607 +11381SOL OW35714 5.811 3.999 6.582 +11381SOL HW135715 5.846 3.982 6.674 +11381SOL HW235716 5.723 3.954 6.570 +11382SOL OW35717 5.605 4.092 6.233 +11382SOL HW135718 5.523 4.135 6.272 +11382SOL HW235719 5.577 4.019 6.170 +11383SOL OW35720 6.155 4.999 6.751 +11383SOL HW135721 6.062 4.992 6.714 +11383SOL HW235722 6.166 5.088 6.795 +11384SOL OW35723 7.141 5.235 6.289 +11384SOL HW135724 7.084 5.219 6.370 +11384SOL HW235725 7.082 5.245 6.209 +11385SOL OW35726 6.721 4.427 6.303 +11385SOL HW135727 6.778 4.505 6.278 +11385SOL HW235728 6.661 4.453 6.379 +11386SOL OW35729 7.341 4.331 5.817 +11386SOL HW135730 7.329 4.318 5.718 +11386SOL HW235731 7.311 4.250 5.866 +11387SOL OW35732 6.354 4.868 6.609 +11387SOL HW135733 6.276 4.885 6.669 +11387SOL HW235734 6.388 4.955 6.573 +11388SOL OW35735 6.436 4.522 7.409 +11388SOL HW135736 6.432 4.598 7.474 +11388SOL HW235737 6.458 4.558 7.318 +11389SOL OW35738 6.271 4.736 6.251 +11389SOL HW135739 6.340 4.720 6.321 +11389SOL HW235740 6.198 4.793 6.289 +11390SOL OW35741 5.921 5.159 6.647 +11390SOL HW135742 5.843 5.128 6.594 +11390SOL HW235743 5.979 5.217 6.590 +11391SOL OW35744 7.046 5.229 6.925 +11391SOL HW135745 7.070 5.323 6.951 +11391SOL HW235746 7.030 5.175 7.007 +11392SOL OW35747 6.024 4.116 7.085 +11392SOL HW135748 6.106 4.060 7.094 +11392SOL HW235749 5.943 4.058 7.089 +11393SOL OW35750 5.817 5.437 6.069 +11393SOL HW135751 5.851 5.514 6.123 +11393SOL HW235752 5.861 5.437 5.979 +11394SOL OW35753 5.816 5.158 6.124 +11394SOL HW135754 5.790 5.254 6.124 +11394SOL HW235755 5.745 5.104 6.169 +11395SOL OW35756 5.826 4.815 6.472 +11395SOL HW135757 5.840 4.731 6.524 +11395SOL HW235758 5.771 4.879 6.527 +11396SOL OW35759 6.206 5.510 7.025 +11396SOL HW135760 6.114 5.493 7.060 +11396SOL HW235761 6.234 5.602 7.051 +11397SOL OW35762 6.192 4.688 5.709 +11397SOL HW135763 6.199 4.772 5.655 +11397SOL HW235764 6.238 4.701 5.797 +11398SOL OW35765 7.180 3.838 7.066 +11398SOL HW135766 7.162 3.905 6.994 +11398SOL HW235767 7.177 3.884 7.155 +11399SOL OW35768 5.708 4.367 6.149 +11399SOL HW135769 5.663 4.279 6.166 +11399SOL HW235770 5.707 4.421 6.233 +11400SOL OW35771 5.613 5.320 5.703 +11400SOL HW135772 5.594 5.224 5.724 +11400SOL HW235773 5.580 5.378 5.778 +11401SOL OW35774 7.275 4.646 6.198 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HW135802 6.993 5.147 6.619 +11410SOL HW235803 7.037 5.053 6.493 +11411SOL OW35804 7.253 5.438 6.158 +11411SOL HW135805 7.212 5.415 6.070 +11411SOL HW235806 7.235 5.364 6.223 +11412SOL OW35807 6.184 4.453 5.856 +11412SOL HW135808 6.208 4.522 5.788 +11412SOL HW235809 6.106 4.486 5.910 +11413SOL OW35810 6.867 4.069 6.530 +11413SOL HW135811 6.781 4.019 6.517 +11413SOL HW235812 6.929 4.015 6.586 +11414SOL OW35813 7.162 5.386 5.893 +11414SOL HW135814 7.251 5.432 5.896 +11414SOL HW235815 7.141 5.362 5.798 +11415SOL OW35816 6.393 4.329 7.051 +11415SOL HW135817 6.346 4.326 7.140 +11415SOL HW235818 6.342 4.274 6.985 +11416SOL OW35819 6.559 4.614 7.158 +11416SOL HW135820 6.605 4.530 7.129 +11416SOL HW235821 6.503 4.648 7.083 +11417SOL OW35822 6.577 4.134 6.828 +11417SOL HW135823 6.500 4.168 6.882 +11417SOL HW235824 6.543 4.083 6.749 +11418SOL OW35825 6.627 4.425 6.015 +11418SOL HW135826 6.653 4.421 6.111 +11418SOL HW235827 6.542 4.374 6.001 +11419SOL OW35828 5.662 4.535 6.375 +11419SOL HW135829 5.761 4.523 6.384 +11419SOL HW235830 5.638 4.630 6.396 +11420SOL OW35831 5.716 5.545 7.157 +11420SOL HW135832 5.706 5.530 7.256 +11420SOL HW235833 5.630 5.581 7.121 +11421SOL OW35834 6.451 4.072 5.781 +11421SOL HW135835 6.510 4.135 5.732 +11421SOL HW235836 6.470 3.978 5.752 +11422SOL OW35837 6.948 4.868 6.131 +11422SOL HW135838 7.031 4.839 6.083 +11422SOL HW235839 6.899 4.935 6.075 +11423SOL OW35840 6.136 3.920 6.471 +11423SOL HW135841 6.131 3.915 6.571 +11423SOL HW235842 6.138 4.016 6.442 +11424SOL OW35843 6.594 5.180 6.063 +11424SOL HW135844 6.548 5.252 6.011 +11424SOL HW235845 6.590 5.200 6.161 +11425SOL OW35846 5.937 5.525 6.439 +11425SOL HW135847 5.987 5.439 6.445 +11425SOL HW235848 6.002 5.602 6.436 +11426SOL OW35849 7.381 4.790 6.459 +11426SOL HW135850 7.319 4.775 6.383 +11426SOL HW235851 7.329 4.801 6.544 +11427SOL OW35852 6.813 5.274 7.092 +11427SOL HW135853 6.819 5.197 7.156 +11427SOL HW235854 6.761 5.248 7.012 +11428SOL OW35855 5.907 4.667 5.828 +11428SOL HW135856 5.989 4.706 5.786 +11428SOL HW235857 5.880 4.585 5.779 +11429SOL OW35858 7.044 4.459 6.314 +11429SOL HW135859 7.039 4.394 6.389 +11429SOL HW235860 7.124 4.518 6.327 +11430SOL OW35861 6.047 4.990 7.313 +11430SOL HW135862 5.997 4.991 7.227 +11430SOL HW235863 5.984 4.972 7.389 +11431SOL OW35864 6.697 5.500 5.823 +11431SOL HW135865 6.637 5.438 5.873 +11431SOL HW235866 6.728 5.456 5.738 +11432SOL OW35867 5.788 4.009 7.084 +11432SOL HW135868 5.708 4.069 7.071 +11432SOL HW235869 5.778 3.960 7.170 +11433SOL OW35870 6.050 5.467 5.909 +11433SOL HW135871 6.083 5.506 5.995 +11433SOL HW235872 6.126 5.460 5.844 +11434SOL OW35873 6.986 3.831 6.012 +11434SOL HW135874 6.962 3.794 5.922 +11434SOL HW235875 7.085 3.847 6.016 +11435SOL OW35876 5.835 5.509 6.827 +11435SOL HW135877 5.892 5.444 6.877 +11435SOL HW235878 5.819 5.476 6.734 +11436SOL OW35879 6.526 5.422 6.490 +11436SOL HW135880 6.606 5.365 6.511 +11436SOL HW235881 6.477 5.382 6.413 +11437SOL OW35882 5.968 4.424 6.066 +11437SOL HW135883 6.013 4.334 6.063 +11437SOL HW235884 5.874 4.413 6.099 +11438SOL OW35885 6.200 3.846 5.703 +11438SOL HW135886 6.298 3.824 5.710 +11438SOL HW235887 6.169 3.829 5.610 +11439SOL OW35888 6.367 3.988 7.335 +11439SOL HW135889 6.434 3.927 7.378 +11439SOL HW235890 6.294 4.007 7.400 +11440SOL OW35891 6.474 5.238 6.781 +11440SOL HW135892 6.451 5.213 6.687 +11440SOL HW235893 6.535 5.169 6.820 +11441SOL OW35894 6.937 4.314 7.019 +11441SOL HW135895 6.965 4.271 7.104 +11441SOL HW235896 6.962 4.410 7.020 +11442SOL OW35897 6.389 5.126 6.510 +11442SOL HW135898 6.479 5.140 6.468 +11442SOL HW235899 6.318 5.128 6.439 +11443SOL OW35900 6.508 4.227 6.485 +11443SOL HW135901 6.483 4.218 6.389 +11443SOL HW235902 6.556 4.145 6.516 +11444SOL OW35903 6.125 3.788 6.098 +11444SOL HW135904 6.044 3.789 6.156 +11444SOL HW235905 6.128 3.871 6.043 +11445SOL OW35906 7.020 4.912 5.627 +11445SOL HW135907 7.052 4.836 5.684 +11445SOL HW235908 6.928 4.939 5.657 +11446SOL OW35909 5.883 3.759 5.757 +11446SOL HW135910 5.932 3.843 5.736 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HW235938 6.476 4.097 6.175 +11456SOL OW35939 6.603 3.763 6.339 +11456SOL HW135940 6.531 3.768 6.270 +11456SOL HW235941 6.579 3.694 6.408 +11457SOL OW35942 7.015 4.897 6.453 +11457SOL HW135943 6.960 4.813 6.446 +11457SOL HW235944 7.041 4.926 6.361 +11458SOL OW35945 7.052 4.314 6.578 +11458SOL HW135946 7.022 4.219 6.585 +11458SOL HW235947 7.125 4.330 6.644 +11459SOL OW35948 7.443 4.557 5.963 +11459SOL HW135949 7.485 4.493 6.027 +11459SOL HW235950 7.405 4.506 5.885 +11460SOL OW35951 6.074 5.109 5.760 +11460SOL HW135952 5.987 5.094 5.807 +11460SOL HW235953 6.057 5.135 5.665 +11461SOL OW35954 6.976 4.299 5.664 +11461SOL HW135955 6.922 4.278 5.745 +11461SOL HW235956 7.067 4.258 5.673 +11462SOL OW35957 6.113 3.980 5.914 +11462SOL HW135958 6.140 3.921 5.839 +11462SOL HW235959 6.113 4.075 5.883 +11463SOL OW35960 6.650 5.071 6.926 +11463SOL HW135961 6.570 5.048 6.981 +11463SOL HW235962 6.733 5.045 6.975 +11464SOL OW35963 6.697 4.919 6.686 +11464SOL HW135964 6.657 4.963 6.767 +11464SOL HW235965 6.656 4.956 6.603 +11465SOL OW35966 7.224 4.823 6.665 +11465SOL HW135967 7.229 4.904 6.724 +11465SOL HW235968 7.138 4.825 6.614 +11466SOL OW35969 6.501 3.813 6.988 +11466SOL HW135970 6.526 3.793 6.893 +11466SOL HW235971 6.573 3.869 7.030 +11467SOL OW35972 6.291 4.774 5.954 +11467SOL HW135973 6.277 4.781 6.053 +11467SOL HW235974 6.375 4.723 5.936 +11468SOL OW35975 5.996 4.537 6.837 +11468SOL HW135976 6.082 4.549 6.887 +11468SOL HW235977 5.954 4.450 6.864 +11469SOL OW35978 6.860 4.110 6.848 +11469SOL HW135979 6.881 4.184 6.912 +11469SOL HW235980 6.771 4.127 6.805 +11470SOL OW35981 5.650 5.288 6.917 +11470SOL HW135982 5.604 5.370 6.883 +11470SOL HW235983 5.748 5.307 6.926 +11471SOL OW35984 5.953 4.824 6.087 +11471SOL HW135985 5.946 4.907 6.031 +11471SOL HW235986 5.957 4.744 6.027 +11472SOL OW35987 6.152 4.261 6.451 +11472SOL HW135988 6.164 4.327 6.377 +11472SOL HW235989 6.198 4.295 6.534 +11473SOL OW35990 6.838 5.072 5.974 +11473SOL HW135991 6.888 5.149 6.014 +11473SOL HW235992 6.743 5.074 6.006 +11474SOL OW35993 6.858 5.169 6.728 +11474SOL HW135994 6.905 5.182 6.815 +11474SOL HW235995 6.792 5.095 6.737 +11475SOL OW35996 7.168 4.363 6.058 +11475SOL HW135997 7.137 4.424 6.131 +11475SOL HW235998 7.218 4.415 5.989 +11476SOL OW35999 5.940 5.234 6.915 +11476SOL HW136000 5.919 5.190 6.828 +11476SOL HW236001 6.037 5.260 6.918 +11477SOL OW36002 5.988 4.475 7.184 +11477SOL HW136003 6.056 4.530 7.137 +11477SOL HW236004 6.028 4.387 7.211 +11478SOL OW36005 7.173 4.503 7.256 +11478SOL HW136006 7.081 4.541 7.251 +11478SOL HW236007 7.233 4.550 7.191 +11479SOL OW36008 6.159 4.594 6.615 +11479SOL HW136009 6.203 4.683 6.606 +11479SOL HW236010 6.096 4.594 6.692 +11480SOL OW36011 6.946 4.586 6.631 +11480SOL HW136012 6.871 4.586 6.565 +11480SOL HW236013 6.983 4.494 6.640 +11481SOL OW36014 6.795 4.249 5.861 +11481SOL HW136015 6.808 4.165 5.915 +11481SOL HW236016 6.766 4.323 5.921 +11482SOL OW36017 5.893 3.937 6.817 +11482SOL HW136018 5.870 3.974 6.907 +11482SOL HW236019 5.863 3.842 6.811 +11483SOL OW36020 5.623 5.034 6.868 +11483SOL HW136021 5.676 4.985 6.936 +11483SOL HW236022 5.645 5.132 6.873 +11484SOL OW36023 6.318 4.358 6.650 +11484SOL HW136024 6.377 4.332 6.574 +11484SOL HW236025 6.290 4.454 6.639 +11485SOL OW36026 5.893 3.787 6.204 +11485SOL HW136027 5.882 3.881 6.237 +11485SOL HW236028 5.888 3.724 6.281 +11486SOL OW36029 7.208 4.091 5.960 +11486SOL HW136030 7.210 4.015 6.024 +11486SOL HW236031 7.160 4.168 6.000 +11487SOL OW36032 6.609 4.490 6.552 +11487SOL HW136033 6.624 4.511 6.648 +11487SOL HW236034 6.579 4.395 6.543 +11488SOL OW36035 7.126 3.998 5.711 +11488SOL HW136036 7.065 3.923 5.734 +11488SOL HW236037 7.148 4.050 5.794 +11489SOL OW36038 6.889 4.562 5.628 +11489SOL HW136039 6.923 4.469 5.643 +11489SOL HW236040 6.907 4.589 5.533 +11490SOL OW36041 6.654 5.057 6.435 +11490SOL HW136042 6.661 4.973 6.380 +11490SOL HW236043 6.716 5.126 6.399 +11491SOL OW36044 5.905 4.534 6.535 +11491SOL HW136045 5.998 4.570 6.540 +11491SOL HW236046 5.899 4.449 6.587 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OW36074 6.257 4.188 6.855 +11501SOL HW136075 6.223 4.099 6.825 +11501SOL HW236076 6.283 4.242 6.775 +11502SOL OW36077 6.516 5.402 7.051 +11502SOL HW136078 6.492 5.384 6.956 +11502SOL HW236079 6.546 5.496 7.061 +11503SOL OW36080 6.059 4.224 5.777 +11503SOL HW136081 6.120 4.304 5.781 +11503SOL HW236082 5.964 4.255 5.784 +11504SOL OW36083 5.745 4.861 7.052 +11504SOL HW136084 5.767 4.800 7.128 +11504SOL HW236085 5.755 4.812 6.966 +11505SOL OW36086 6.933 4.783 6.820 +11505SOL HW136087 6.957 4.720 6.746 +11505SOL HW236088 6.843 4.823 6.802 +11506SOL OW36089 6.888 4.579 5.895 +11506SOL HW136090 6.802 4.548 5.937 +11506SOL HW236091 6.884 4.565 5.796 +11507SOL OW36092 7.345 5.471 6.740 +11507SOL HW136093 7.406 5.501 6.667 +11507SOL HW236094 7.307 5.382 6.718 +11508SOL OW36095 6.838 5.455 6.714 +11508SOL HW136096 6.922 5.460 6.660 +11508SOL HW236097 6.815 5.359 6.732 +11509SOL OW36098 5.669 4.982 6.608 +11509SOL HW136099 5.664 4.981 6.708 +11509SOL HW236100 5.586 4.941 6.570 +11510SOL OW36101 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5.012 7.076 +11519SOL HW136129 5.945 5.105 7.042 +11519SOL HW236130 5.874 4.960 7.063 +11520SOL OW36131 6.625 4.822 6.282 +11520SOL HW136132 6.555 4.775 6.336 +11520SOL HW236133 6.684 4.754 6.239 +11521SOL OW36134 6.600 3.960 6.557 +11521SOL HW136135 6.592 3.924 6.464 +11521SOL HW236136 6.598 3.884 6.622 +11522SOL OW36137 6.176 5.211 6.077 +11522SOL HW136138 6.218 5.153 6.007 +11522SOL HW236139 6.132 5.290 6.033 +11523SOL OW36140 5.841 5.072 5.876 +11523SOL HW136141 5.745 5.073 5.849 +11523SOL HW236142 5.853 5.125 5.960 +11524SOL OW36143 5.691 4.737 7.312 +11524SOL HW136144 5.614 4.704 7.366 +11524SOL HW236145 5.776 4.707 7.354 +11525SOL OW36146 6.258 3.927 7.075 +11525SOL HW136147 6.348 3.911 7.035 +11525SOL HW236148 6.266 3.932 7.174 +11526SOL OW36149 5.661 4.069 5.619 +11526SOL HW136150 5.569 4.041 5.590 +11526SOL HW236151 5.692 4.146 5.563 +11527SOL OW36152 7.026 4.580 6.984 +11527SOL HW136153 6.969 4.632 6.921 +11527SOL HW236154 7.122 4.592 6.960 +11528SOL OW36155 5.658 3.890 5.904 +11528SOL HW136156 5.641 3.973 5.850 +11528SOL HW236157 5.748 3.853 5.882 +11529SOL OW36158 6.769 5.059 5.705 +11529SOL HW136159 6.670 5.048 5.707 +11529SOL HW236160 6.803 5.074 5.798 +11530SOL OW36161 6.199 4.566 7.017 +11530SOL HW136162 6.255 4.647 7.000 +11530SOL HW236163 6.258 4.486 7.020 +11531SOL OW36164 7.079 5.491 6.545 +11531SOL HW136165 7.112 5.555 6.476 +11531SOL HW236166 7.145 5.485 6.620 +11532SOL OW36167 6.302 4.289 7.294 +11532SOL HW136168 6.321 4.354 7.368 +11532SOL HW236169 6.362 4.209 7.303 +11533SOL OW36170 5.976 5.465 7.146 +11533SOL HW136171 5.885 5.506 7.144 +11533SOL HW236172 5.969 5.371 7.178 +11534SOL OW36173 7.260 4.607 6.840 +11534SOL HW136174 7.233 4.518 6.803 +11534SOL HW236175 7.261 4.675 6.767 +11535SOL OW36176 6.811 4.049 6.035 +11535SOL HW136177 6.876 3.975 6.024 +11535SOL HW236178 6.831 4.099 6.119 +11536SOL OW36179 6.180 4.469 6.238 +11536SOL HW136180 6.230 4.554 6.219 +11536SOL HW236181 6.092 4.471 6.190 +11537SOL OW36182 7.316 4.658 7.103 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HW136210 6.044 4.076 6.044 +11546SOL HW236211 5.975 4.108 6.189 +11547SOL OW36212 5.903 4.271 6.866 +11547SOL HW136213 5.941 4.212 6.938 +11547SOL HW236214 5.943 4.245 6.778 +11548SOL OW36215 6.398 5.310 6.273 +11548SOL HW136216 6.430 5.320 6.179 +11548SOL HW236217 6.319 5.248 6.275 +11549SOL OW36218 7.010 3.938 6.698 +11549SOL HW136219 7.062 3.873 6.753 +11549SOL HW236220 6.961 4.001 6.759 +11550SOL OW36221 6.587 3.758 6.740 +11550SOL HW136222 6.524 3.686 6.709 +11550SOL HW236223 6.680 3.722 6.740 +11551SOL OW36224 6.356 5.054 5.887 +11551SOL HW136225 6.310 4.967 5.904 +11551SOL HW236226 6.447 5.051 5.928 +11552SOL OW36227 6.204 5.291 6.870 +11552SOL HW136228 6.199 5.373 6.927 +11552SOL HW236229 6.293 5.288 6.825 +11553SOL OW36230 6.938 3.776 5.754 +11553SOL HW136231 6.973 3.735 5.670 +11553SOL HW236232 6.848 3.738 5.774 +11554SOL OW36233 6.886 4.177 6.277 +11554SOL HW136234 6.827 4.257 6.281 +11554SOL HW236235 6.901 4.142 6.370 +11555SOL OW36236 7.179 3.945 6.468 +11555SOL HW136237 7.095 3.944 6.522 +11555SOL HW236238 7.181 4.028 6.412 +11556SOL OW36239 5.625 4.801 5.886 +11556SOL HW136240 5.724 4.790 5.877 +11556SOL HW236241 5.585 4.715 5.918 +11557SOL OW36242 6.461 5.370 5.923 +11557SOL HW136243 6.384 5.335 5.869 +11557SOL HW236244 6.429 5.441 5.985 +11558SOL OW36245 5.816 6.214 0.113 +11558SOL HW136246 5.723 6.212 0.150 +11558SOL HW236247 5.817 6.175 0.021 +11559SOL OW36248 5.811 5.861 0.996 +11559SOL HW136249 5.846 5.844 1.088 +11559SOL HW236250 5.723 5.816 0.984 +11560SOL OW36251 5.605 5.954 0.647 +11560SOL HW136252 5.523 5.997 0.686 +11560SOL HW236253 5.577 5.881 0.584 +11561SOL OW36254 6.155 6.861 1.165 +11561SOL HW136255 6.062 6.854 1.128 +11561SOL HW236256 6.166 6.950 1.209 +11562SOL OW36257 7.141 7.097 0.703 +11562SOL HW136258 7.084 7.081 0.784 +11562SOL HW236259 7.082 7.107 0.623 +11563SOL OW36260 6.721 6.289 0.717 +11563SOL HW136261 6.778 6.367 0.692 +11563SOL HW236262 6.661 6.315 0.793 +11564SOL OW36263 7.341 6.193 0.231 +11564SOL HW136264 7.329 6.180 0.132 +11564SOL HW236265 7.311 6.112 0.280 +11565SOL OW36266 6.354 6.730 1.023 +11565SOL HW136267 6.276 6.747 1.083 +11565SOL HW236268 6.388 6.817 0.987 +11566SOL OW36269 6.436 6.384 1.823 +11566SOL HW136270 6.432 6.460 1.888 +11566SOL HW236271 6.458 6.420 1.732 +11567SOL OW36272 6.271 6.598 0.665 +11567SOL HW136273 6.340 6.582 0.735 +11567SOL HW236274 6.198 6.655 0.703 +11568SOL OW36275 6.272 6.747 1.803 +11568SOL HW136276 6.332 6.826 1.817 +11568SOL HW236277 6.186 6.778 1.762 +11569SOL OW36278 5.921 7.021 1.061 +11569SOL HW136279 5.843 6.990 1.008 +11569SOL HW236280 5.979 7.079 1.004 +11570SOL OW36281 7.046 7.091 1.339 +11570SOL HW136282 7.070 7.185 1.365 +11570SOL HW236283 7.030 7.037 1.421 +11571SOL OW36284 6.024 5.978 1.499 +11571SOL HW136285 6.106 5.922 1.508 +11571SOL HW236286 5.943 5.920 1.503 +11572SOL OW36287 6.713 6.927 1.690 +11572SOL HW136288 6.760 6.927 1.778 +11572SOL HW236289 6.665 6.840 1.679 +11573SOL OW36290 5.816 7.020 0.538 +11573SOL HW136291 5.790 7.116 0.538 +11573SOL HW236292 5.745 6.966 0.583 +11574SOL OW36293 5.826 6.677 0.886 +11574SOL HW136294 5.840 6.593 0.938 +11574SOL HW236295 5.771 6.741 0.941 +11575SOL OW36296 6.192 6.550 0.123 +11575SOL HW136297 6.199 6.634 0.069 +11575SOL HW236298 6.238 6.563 0.211 +11576SOL OW36299 7.180 5.700 1.480 +11576SOL HW136300 7.162 5.767 1.408 +11576SOL HW236301 7.177 5.746 1.569 +11577SOL OW36302 5.708 6.229 0.563 +11577SOL HW136303 5.663 6.141 0.580 +11577SOL HW236304 5.707 6.283 0.647 +11578SOL OW36305 5.613 7.182 0.117 +11578SOL HW136306 5.594 7.086 0.138 +11578SOL HW236307 5.580 7.240 0.192 +11579SOL OW36308 7.275 6.508 0.612 +11579SOL HW136309 7.370 6.479 0.620 +11579SOL HW236310 7.267 6.573 0.537 +11580SOL OW36311 5.699 6.323 1.597 +11580SOL HW136312 5.787 6.310 1.642 +11580SOL HW236313 5.686 6.420 1.575 +11581SOL OW36314 6.199 6.951 0.726 +11581SOL HW136315 6.150 6.864 0.735 +11581SOL HW236316 6.176 6.994 0.639 +11582SOL OW36317 6.879 6.814 1.423 +11582SOL HW136318 6.916 6.741 1.365 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HW236346 7.141 7.224 0.212 +11592SOL OW36347 6.393 6.191 1.465 +11592SOL HW136348 6.346 6.188 1.554 +11592SOL HW236349 6.342 6.136 1.399 +11593SOL OW36350 6.980 6.055 1.674 +11593SOL HW136351 6.960 6.098 1.762 +11593SOL HW236352 7.058 5.993 1.683 +11594SOL OW36353 6.559 6.476 1.572 +11594SOL HW136354 6.605 6.392 1.543 +11594SOL HW236355 6.503 6.510 1.497 +11595SOL OW36356 6.577 5.996 1.242 +11595SOL HW136357 6.500 6.030 1.296 +11595SOL HW236358 6.543 5.945 1.163 +11596SOL OW36359 6.627 6.287 0.429 +11596SOL HW136360 6.653 6.283 0.525 +11596SOL HW236361 6.542 6.236 0.415 +11597SOL OW36362 5.662 6.397 0.789 +11597SOL HW136363 5.761 6.385 0.798 +11597SOL HW236364 5.638 6.492 0.810 +11598SOL OW36365 5.716 7.407 1.571 +11598SOL HW136366 5.706 7.392 1.670 +11598SOL HW236367 5.630 7.443 1.535 +11599SOL OW36368 6.451 5.934 0.195 +11599SOL HW136369 6.510 5.997 0.146 +11599SOL HW236370 6.470 5.840 0.166 +11600SOL OW36371 7.305 6.171 1.831 +11600SOL HW136372 7.279 6.260 1.795 +11600SOL HW236373 7.303 6.103 1.758 +11601SOL OW36374 6.948 6.730 0.545 +11601SOL HW136375 7.031 6.701 0.497 +11601SOL HW236376 6.899 6.797 0.489 +11602SOL OW36377 6.136 5.782 0.885 +11602SOL HW136378 6.131 5.777 0.985 +11602SOL HW236379 6.138 5.878 0.856 +11603SOL OW36380 6.594 7.042 0.477 +11603SOL HW136381 6.548 7.114 0.425 +11603SOL HW236382 6.590 7.062 0.575 +11604SOL OW36383 5.937 7.387 0.853 +11604SOL HW136384 5.987 7.301 0.859 +11604SOL HW236385 6.002 7.464 0.850 +11605SOL OW36386 7.381 6.652 0.873 +11605SOL HW136387 7.319 6.637 0.797 +11605SOL HW236388 7.329 6.663 0.958 +11606SOL OW36389 6.813 7.136 1.506 +11606SOL HW136390 6.819 7.059 1.570 +11606SOL HW236391 6.761 7.110 1.426 +11607SOL OW36392 5.907 6.529 0.242 +11607SOL HW136393 5.989 6.568 0.200 +11607SOL HW236394 5.880 6.447 0.193 +11608SOL OW36395 7.044 6.321 0.728 +11608SOL HW136396 7.039 6.256 0.803 +11608SOL HW236397 7.124 6.380 0.741 +11609SOL OW36398 6.047 6.852 1.727 +11609SOL HW136399 5.997 6.853 1.641 +11609SOL HW236400 5.984 6.834 1.803 +11610SOL OW36401 5.788 5.871 1.498 +11610SOL HW136402 5.708 5.931 1.485 +11610SOL HW236403 5.778 5.822 1.584 +11611SOL OW36404 6.986 5.693 0.426 +11611SOL HW136405 6.962 5.656 0.336 +11611SOL HW236406 7.085 5.709 0.430 +11612SOL OW36407 5.968 6.286 0.480 +11612SOL HW136408 6.013 6.196 0.477 +11612SOL HW236409 5.874 6.275 0.513 +11613SOL OW36410 7.133 5.808 1.729 +11613SOL HW136411 7.128 5.845 1.821 +11613SOL HW236412 7.061 5.739 1.717 +11614SOL OW36413 6.200 5.708 0.117 +11614SOL HW136414 6.298 5.686 0.124 +11614SOL HW236415 6.169 5.691 0.024 +11615SOL OW36416 6.367 5.850 1.749 +11615SOL HW136417 6.434 5.789 1.792 +11615SOL HW236418 6.294 5.869 1.814 +11616SOL OW36419 6.474 7.100 1.195 +11616SOL HW136420 6.451 7.075 1.101 +11616SOL HW236421 6.535 7.031 1.234 +11617SOL OW36422 6.937 6.176 1.433 +11617SOL HW136423 6.965 6.133 1.518 +11617SOL HW236424 6.962 6.272 1.434 +11618SOL OW36425 6.389 6.988 0.924 +11618SOL HW136426 6.479 7.002 0.882 +11618SOL HW236427 6.318 6.990 0.853 +11619SOL OW36428 6.508 6.089 0.899 +11619SOL HW136429 6.483 6.080 0.803 +11619SOL HW236430 6.556 6.007 0.930 +11620SOL OW36431 6.125 5.650 0.512 +11620SOL HW136432 6.044 5.651 0.570 +11620SOL HW236433 6.128 5.733 0.457 +11621SOL OW36434 7.020 6.774 0.041 +11621SOL HW136435 7.052 6.698 0.098 +11621SOL HW236436 6.928 6.801 0.071 +11622SOL OW36437 5.883 5.621 0.171 +11622SOL HW136438 5.932 5.705 0.150 +11622SOL HW236439 5.945 5.556 0.216 +11623SOL OW36440 6.521 5.822 0.480 +11623SOL HW136441 6.473 5.863 0.402 +11623SOL HW236442 6.620 5.820 0.461 +11624SOL OW36443 6.662 6.269 1.464 +11624SOL HW136444 6.582 6.208 1.467 +11624SOL HW236445 6.743 6.216 1.440 +11625SOL OW36446 6.813 7.156 0.793 +11625SOL HW136447 6.834 7.230 0.728 +11625SOL HW236448 6.881 7.156 0.866 +11626SOL OW36449 6.045 6.738 0.741 +11626SOL HW136450 5.974 6.711 0.806 +11626SOL HW236451 6.019 6.710 0.648 +11627SOL OW36452 6.618 6.135 0.016 +11627SOL HW136453 6.577 6.217 -0.023 +11627SOL HW236454 6.682 6.161 0.089 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OW36482 6.113 5.842 0.328 +11637SOL HW136483 6.140 5.783 0.253 +11637SOL HW236484 6.113 5.937 0.297 +11638SOL OW36485 6.650 6.933 1.340 +11638SOL HW136486 6.570 6.910 1.395 +11638SOL HW236487 6.733 6.907 1.389 +11639SOL OW36488 7.178 7.215 1.625 +11639SOL HW136489 7.205 7.249 1.535 +11639SOL HW236490 7.257 7.177 1.671 +11640SOL OW36491 6.697 6.781 1.100 +11640SOL HW136492 6.657 6.825 1.181 +11640SOL HW236493 6.656 6.818 1.017 +11641SOL OW36494 7.224 6.685 1.079 +11641SOL HW136495 7.229 6.766 1.138 +11641SOL HW236496 7.138 6.687 1.028 +11642SOL OW36497 6.501 5.675 1.402 +11642SOL HW136498 6.526 5.655 1.307 +11642SOL HW236499 6.573 5.731 1.444 +11643SOL OW36500 6.566 6.702 1.719 +11643SOL HW136501 6.467 6.708 1.729 +11643SOL HW236502 6.589 6.622 1.663 +11644SOL OW36503 6.291 6.636 0.368 +11644SOL HW136504 6.277 6.643 0.467 +11644SOL HW236505 6.375 6.585 0.350 +11645SOL OW36506 5.996 6.399 1.251 +11645SOL HW136507 6.082 6.411 1.301 +11645SOL HW236508 5.954 6.312 1.278 +11646SOL OW36509 6.860 5.972 1.262 +11646SOL HW136510 6.881 6.046 1.326 +11646SOL HW236511 6.771 5.989 1.219 +11647SOL OW36512 5.650 7.150 1.331 +11647SOL HW136513 5.604 7.232 1.297 +11647SOL HW236514 5.748 7.169 1.340 +11648SOL OW36515 5.953 6.686 0.501 +11648SOL HW136516 5.946 6.769 0.445 +11648SOL HW236517 5.957 6.606 0.441 +11649SOL OW36518 6.152 6.123 0.865 +11649SOL HW136519 6.164 6.189 0.791 +11649SOL HW236520 6.198 6.157 0.948 +11650SOL OW36521 6.838 6.934 0.388 +11650SOL HW136522 6.888 7.011 0.428 +11650SOL HW236523 6.743 6.936 0.420 +11651SOL OW36524 6.858 7.031 1.142 +11651SOL HW136525 6.905 7.044 1.229 +11651SOL HW236526 6.792 6.957 1.151 +11652SOL OW36527 7.168 6.225 0.472 +11652SOL HW136528 7.137 6.286 0.545 +11652SOL HW236529 7.218 6.277 0.403 +11653SOL OW36530 5.940 7.096 1.329 +11653SOL HW136531 5.919 7.052 1.242 +11653SOL HW236532 6.037 7.122 1.332 +11654SOL OW36533 5.988 6.337 1.598 +11654SOL HW136534 6.056 6.392 1.551 +11654SOL HW236535 6.028 6.249 1.625 +11655SOL OW36536 7.173 6.365 1.670 +11655SOL HW136537 7.081 6.403 1.665 +11655SOL HW236538 7.233 6.412 1.605 +11656SOL OW36539 6.599 5.691 1.770 +11656SOL HW136540 6.605 5.776 1.718 +11656SOL HW236541 6.631 5.615 1.713 +11657SOL OW36542 6.090 5.636 1.740 +11657SOL HW136543 6.048 5.579 1.670 +11657SOL HW236544 6.024 5.705 1.772 +11658SOL OW36545 6.159 6.456 1.029 +11658SOL HW136546 6.203 6.545 1.020 +11658SOL HW236547 6.096 6.456 1.106 +11659SOL OW36548 6.946 6.448 1.045 +11659SOL HW136549 6.871 6.448 0.979 +11659SOL HW236550 6.983 6.356 1.054 +11660SOL OW36551 6.795 6.111 0.275 +11660SOL HW136552 6.808 6.027 0.329 +11660SOL HW236553 6.766 6.185 0.335 +11661SOL OW36554 5.893 5.799 1.231 +11661SOL HW136555 5.870 5.836 1.321 +11661SOL HW236556 5.863 5.704 1.225 +11662SOL OW36557 5.623 6.896 1.282 +11662SOL HW136558 5.676 6.847 1.350 +11662SOL HW236559 5.645 6.994 1.287 +11663SOL OW36560 6.318 6.220 1.064 +11663SOL HW136561 6.377 6.194 0.988 +11663SOL HW236562 6.290 6.316 1.053 +11664SOL OW36563 5.893 5.649 0.618 +11664SOL HW136564 5.882 5.743 0.651 +11664SOL HW236565 5.888 5.586 0.695 +11665SOL OW36566 7.208 5.953 0.374 +11665SOL HW136567 7.210 5.877 0.438 +11665SOL HW236568 7.160 6.030 0.414 +11666SOL OW36569 6.609 6.352 0.966 +11666SOL HW136570 6.624 6.373 1.062 +11666SOL HW236571 6.579 6.257 0.957 +11667SOL OW36572 6.566 7.159 1.700 +11667SOL HW136573 6.546 7.203 1.612 +11667SOL HW236574 6.605 7.068 1.684 +11668SOL OW36575 5.936 6.484 1.804 +11668SOL HW136576 6.012 6.528 1.852 +11668SOL HW236577 5.971 6.437 1.722 +11669SOL OW36578 7.126 5.860 0.125 +11669SOL HW136579 7.065 5.785 0.148 +11669SOL HW236580 7.148 5.912 0.208 +11670SOL OW36581 6.889 6.424 0.042 +11670SOL HW136582 6.923 6.331 0.057 +11670SOL HW236583 6.907 6.451 -0.053 +11671SOL OW36584 6.654 6.919 0.849 +11671SOL HW136585 6.661 6.835 0.794 +11671SOL HW236586 6.716 6.988 0.813 +11672SOL OW36587 5.905 6.396 0.949 +11672SOL HW136588 5.998 6.432 0.954 +11672SOL HW236589 5.899 6.311 1.001 +11673SOL OW36590 5.925 6.095 1.006 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HW136618 6.408 6.069 0.279 +11682SOL HW236619 6.307 6.192 0.317 +11683SOL OW36620 5.838 7.150 1.744 +11683SOL HW136621 5.808 7.207 1.820 +11683SOL HW236622 5.831 7.053 1.770 +11684SOL OW36623 6.257 6.050 1.269 +11684SOL HW136624 6.223 5.961 1.239 +11684SOL HW236625 6.283 6.104 1.189 +11685SOL OW36626 6.059 6.086 0.191 +11685SOL HW136627 6.120 6.166 0.195 +11685SOL HW236628 5.964 6.117 0.198 +11686SOL OW36629 5.745 6.723 1.466 +11686SOL HW136630 5.767 6.662 1.542 +11686SOL HW236631 5.755 6.674 1.380 +11687SOL OW36632 6.933 6.645 1.234 +11687SOL HW136633 6.957 6.582 1.160 +11687SOL HW236634 6.843 6.685 1.216 +11688SOL OW36635 6.888 6.441 0.309 +11688SOL HW136636 6.802 6.410 0.351 +11688SOL HW236637 6.884 6.427 0.210 +11689SOL OW36638 7.345 7.333 1.154 +11689SOL HW136639 7.406 7.363 1.081 +11689SOL HW236640 7.307 7.244 1.132 +11690SOL OW36641 6.838 7.317 1.128 +11690SOL HW136642 6.922 7.322 1.074 +11690SOL HW236643 6.815 7.221 1.146 +11691SOL OW36644 5.669 6.844 1.022 +11691SOL HW136645 5.664 6.843 1.122 +11691SOL HW236646 5.586 6.803 0.984 +11692SOL OW36647 6.489 5.672 0.133 +11692SOL HW136648 6.540 5.673 0.047 +11692SOL HW236649 6.545 5.630 0.204 +11693SOL OW36650 5.716 7.380 1.851 +11693SOL HW136651 5.675 7.306 1.904 +11693SOL HW236652 5.780 7.431 1.909 +11694SOL OW36653 6.866 6.513 0.672 +11694SOL HW136654 6.926 6.432 0.674 +11694SOL HW236655 6.906 6.582 0.612 +11695SOL OW36656 6.416 6.859 1.422 +11695SOL HW136657 6.411 6.892 1.517 +11695SOL HW236658 6.330 6.878 1.376 +11696SOL OW36659 6.258 7.202 0.154 +11696SOL HW136660 6.267 7.212 0.055 +11696SOL HW236661 6.218 7.113 0.175 +11697SOL OW36662 5.849 5.912 0.720 +11697SOL HW136663 5.770 5.963 0.686 +11697SOL HW236664 5.840 5.897 0.818 +11698SOL OW36665 6.780 7.198 0.031 +11698SOL HW136666 6.786 7.105 0.068 +11698SOL HW236667 6.721 7.198 -0.049 +11699SOL OW36668 6.408 6.588 1.372 +11699SOL HW136669 6.448 6.587 1.280 +11699SOL HW236670 6.418 6.680 1.412 +11700SOL OW36671 6.502 6.496 0.291 +11700SOL HW136672 6.565 6.534 0.223 +11700SOL HW236673 6.542 6.413 0.330 +11701SOL OW36674 5.958 6.874 1.490 +11701SOL HW136675 5.945 6.967 1.456 +11701SOL HW236676 5.874 6.822 1.477 +11702SOL OW36677 6.625 6.684 0.696 +11702SOL HW136678 6.555 6.637 0.750 +11702SOL HW236679 6.684 6.616 0.653 +11703SOL OW36680 6.600 5.822 0.971 +11703SOL HW136681 6.592 5.786 0.878 +11703SOL HW236682 6.598 5.746 1.036 +11704SOL OW36683 6.176 7.073 0.491 +11704SOL HW136684 6.218 7.015 0.421 +11704SOL HW236685 6.132 7.152 0.447 +11705SOL OW36686 5.841 6.934 0.290 +11705SOL HW136687 5.745 6.935 0.263 +11705SOL HW236688 5.853 6.987 0.374 +11706SOL OW36689 5.691 6.599 1.726 +11706SOL HW136690 5.614 6.566 1.780 +11706SOL HW236691 5.776 6.569 1.768 +11707SOL OW36692 6.258 5.789 1.489 +11707SOL HW136693 6.348 5.773 1.449 +11707SOL HW236694 6.266 5.794 1.588 +11708SOL OW36695 5.661 5.931 0.033 +11708SOL HW136696 5.569 5.903 0.004 +11708SOL HW236697 5.692 6.008 -0.023 +11709SOL OW36698 7.026 6.442 1.398 +11709SOL HW136699 6.969 6.494 1.335 +11709SOL HW236700 7.122 6.454 1.374 +11710SOL OW36701 5.658 5.752 0.318 +11710SOL HW136702 5.641 5.835 0.264 +11710SOL HW236703 5.748 5.715 0.296 +11711SOL OW36704 6.769 6.921 0.119 +11711SOL HW136705 6.670 6.910 0.121 +11711SOL HW236706 6.803 6.936 0.212 +11712SOL OW36707 6.199 6.428 1.431 +11712SOL HW136708 6.255 6.509 1.414 +11712SOL HW236709 6.258 6.348 1.434 +11713SOL OW36710 7.079 7.353 0.959 +11713SOL HW136711 7.112 7.417 0.890 +11713SOL HW236712 7.145 7.347 1.034 +11714SOL OW36713 6.302 6.151 1.708 +11714SOL HW136714 6.321 6.216 1.782 +11714SOL HW236715 6.362 6.071 1.717 +11715SOL OW36716 7.036 6.806 1.633 +11715SOL HW136717 7.027 6.796 1.732 +11715SOL HW236718 7.132 6.799 1.607 +11716SOL OW36719 7.260 6.469 1.254 +11716SOL HW136720 7.233 6.380 1.217 +11716SOL HW236721 7.261 6.537 1.181 +11717SOL OW36722 6.811 5.911 0.449 +11717SOL HW136723 6.876 5.837 0.438 +11717SOL HW236724 6.831 5.961 0.533 +11718SOL OW36725 6.180 6.331 0.652 +11718SOL HW136726 6.230 6.416 0.633 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HW236754 7.413 5.767 1.128 +11728SOL OW36755 6.014 6.010 0.520 +11728SOL HW136756 6.044 5.938 0.458 +11728SOL HW236757 5.975 5.970 0.603 +11729SOL OW36758 5.903 6.133 1.280 +11729SOL HW136759 5.941 6.074 1.352 +11729SOL HW236760 5.943 6.107 1.192 +11730SOL OW36761 6.398 7.172 0.687 +11730SOL HW136762 6.430 7.182 0.593 +11730SOL HW236763 6.319 7.110 0.689 +11731SOL OW36764 7.010 5.800 1.112 +11731SOL HW136765 7.062 5.735 1.167 +11731SOL HW236766 6.961 5.863 1.173 +11732SOL OW36767 6.587 5.620 1.154 +11732SOL HW136768 6.524 5.548 1.123 +11732SOL HW236769 6.680 5.584 1.154 +11733SOL OW36770 6.356 6.916 0.301 +11733SOL HW136771 6.310 6.829 0.318 +11733SOL HW236772 6.447 6.913 0.342 +11734SOL OW36773 6.204 7.153 1.284 +11734SOL HW136774 6.199 7.235 1.341 +11734SOL HW236775 6.293 7.150 1.239 +11735SOL OW36776 6.938 5.638 0.168 +11735SOL HW136777 6.973 5.597 0.084 +11735SOL HW236778 6.848 5.600 0.188 +11736SOL OW36779 6.886 6.039 0.691 +11736SOL HW136780 6.827 6.119 0.695 +11736SOL HW236781 6.901 6.004 0.784 +11737SOL OW36782 7.179 5.807 0.882 +11737SOL HW136783 7.095 5.806 0.936 +11737SOL HW236784 7.181 5.890 0.826 +11738SOL OW36785 5.625 6.663 0.300 +11738SOL HW136786 5.724 6.652 0.291 +11738SOL HW236787 5.585 6.577 0.332 +11739SOL OW36788 5.816 6.214 1.975 +11739SOL HW136789 5.723 6.212 2.012 +11739SOL HW236790 5.817 6.175 1.883 +11740SOL OW36791 5.811 5.861 2.858 +11740SOL HW136792 5.846 5.844 2.950 +11740SOL HW236793 5.723 5.816 2.846 +11741SOL OW36794 5.605 5.954 2.509 +11741SOL HW136795 5.523 5.997 2.548 +11741SOL HW236796 5.577 5.881 2.446 +11742SOL OW36797 6.155 6.861 3.027 +11742SOL HW136798 6.062 6.854 2.990 +11742SOL HW236799 6.166 6.950 3.071 +11743SOL OW36800 7.141 7.097 2.565 +11743SOL HW136801 7.084 7.081 2.646 +11743SOL HW236802 7.082 7.107 2.485 +11744SOL OW36803 6.721 6.289 2.579 +11744SOL HW136804 6.778 6.367 2.554 +11744SOL HW236805 6.661 6.315 2.655 +11745SOL OW36806 7.341 6.193 2.093 +11745SOL HW136807 7.329 6.180 1.994 +11745SOL HW236808 7.311 6.112 2.142 +11746SOL OW36809 6.354 6.730 2.885 +11746SOL HW136810 6.276 6.747 2.945 +11746SOL HW236811 6.388 6.817 2.849 +11747SOL OW36812 6.436 6.384 3.685 +11747SOL HW136813 6.432 6.460 3.750 +11747SOL HW236814 6.458 6.420 3.594 +11748SOL OW36815 6.271 6.598 2.527 +11748SOL HW136816 6.340 6.582 2.597 +11748SOL HW236817 6.198 6.655 2.565 +11749SOL OW36818 6.272 6.747 3.665 +11749SOL HW136819 6.332 6.826 3.679 +11749SOL HW236820 6.186 6.778 3.624 +11750SOL OW36821 5.921 7.021 2.923 +11750SOL HW136822 5.843 6.990 2.870 +11750SOL HW236823 5.979 7.079 2.866 +11751SOL OW36824 7.046 7.091 3.201 +11751SOL HW136825 7.070 7.185 3.227 +11751SOL HW236826 7.030 7.037 3.283 +11752SOL OW36827 6.024 5.978 3.361 +11752SOL HW136828 6.106 5.922 3.370 +11752SOL HW236829 5.943 5.920 3.365 +11753SOL OW36830 6.713 6.927 3.552 +11753SOL HW136831 6.760 6.927 3.640 +11753SOL HW236832 6.665 6.840 3.541 +11754SOL OW36833 5.816 7.020 2.400 +11754SOL HW136834 5.790 7.116 2.400 +11754SOL HW236835 5.745 6.966 2.445 +11755SOL OW36836 5.826 6.677 2.748 +11755SOL HW136837 5.840 6.593 2.800 +11755SOL HW236838 5.771 6.741 2.803 +11756SOL OW36839 6.192 6.550 1.985 +11756SOL HW136840 6.199 6.634 1.931 +11756SOL HW236841 6.238 6.563 2.073 +11757SOL OW36842 7.180 5.700 3.342 +11757SOL HW136843 7.162 5.767 3.270 +11757SOL HW236844 7.177 5.746 3.431 +11758SOL OW36845 5.708 6.229 2.425 +11758SOL HW136846 5.663 6.141 2.442 +11758SOL HW236847 5.707 6.283 2.509 +11759SOL OW36848 5.613 7.182 1.979 +11759SOL HW136849 5.594 7.086 2.000 +11759SOL HW236850 5.580 7.240 2.054 +11760SOL OW36851 7.275 6.508 2.474 +11760SOL HW136852 7.370 6.479 2.482 +11760SOL HW236853 7.267 6.573 2.399 +11761SOL OW36854 5.699 6.323 3.459 +11761SOL HW136855 5.787 6.310 3.504 +11761SOL HW236856 5.686 6.420 3.437 +11762SOL OW36857 6.199 6.951 2.588 +11762SOL HW136858 6.150 6.864 2.597 +11762SOL HW236859 6.176 6.994 2.501 +11763SOL OW36860 6.879 6.814 3.285 +11763SOL HW136861 6.916 6.741 3.227 +11763SOL HW236862 6.931 6.819 3.370 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OW36890 6.393 6.191 3.327 +11773SOL HW136891 6.346 6.188 3.416 +11773SOL HW236892 6.342 6.136 3.261 +11774SOL OW36893 6.980 6.055 3.536 +11774SOL HW136894 6.960 6.098 3.624 +11774SOL HW236895 7.058 5.993 3.545 +11775SOL OW36896 6.559 6.476 3.434 +11775SOL HW136897 6.605 6.392 3.405 +11775SOL HW236898 6.503 6.510 3.359 +11776SOL OW36899 6.577 5.996 3.104 +11776SOL HW136900 6.500 6.030 3.158 +11776SOL HW236901 6.543 5.945 3.025 +11777SOL OW36902 6.627 6.287 2.291 +11777SOL HW136903 6.653 6.283 2.387 +11777SOL HW236904 6.542 6.236 2.277 +11778SOL OW36905 5.662 6.397 2.651 +11778SOL HW136906 5.761 6.385 2.660 +11778SOL HW236907 5.638 6.492 2.672 +11779SOL OW36908 5.716 7.407 3.433 +11779SOL HW136909 5.706 7.392 3.532 +11779SOL HW236910 5.630 7.443 3.397 +11780SOL OW36911 6.451 5.934 2.057 +11780SOL HW136912 6.510 5.997 2.008 +11780SOL HW236913 6.470 5.840 2.028 +11781SOL OW36914 7.305 6.171 3.693 +11781SOL HW136915 7.279 6.260 3.657 +11781SOL HW236916 7.303 6.103 3.620 +11782SOL OW36917 6.948 6.730 2.407 +11782SOL HW136918 7.031 6.701 2.359 +11782SOL HW236919 6.899 6.797 2.351 +11783SOL OW36920 6.136 5.782 2.747 +11783SOL HW136921 6.131 5.777 2.847 +11783SOL HW236922 6.138 5.878 2.718 +11784SOL OW36923 6.594 7.042 2.339 +11784SOL HW136924 6.548 7.114 2.287 +11784SOL HW236925 6.590 7.062 2.437 +11785SOL OW36926 5.937 7.387 2.715 +11785SOL HW136927 5.987 7.301 2.721 +11785SOL HW236928 6.002 7.464 2.712 +11786SOL OW36929 7.381 6.652 2.735 +11786SOL HW136930 7.319 6.637 2.659 +11786SOL HW236931 7.329 6.663 2.820 +11787SOL OW36932 6.813 7.136 3.368 +11787SOL HW136933 6.819 7.059 3.432 +11787SOL HW236934 6.761 7.110 3.288 +11788SOL OW36935 5.907 6.529 2.104 +11788SOL HW136936 5.989 6.568 2.062 +11788SOL HW236937 5.880 6.447 2.055 +11789SOL OW36938 6.047 6.852 3.589 +11789SOL HW136939 5.997 6.853 3.503 +11789SOL HW236940 5.984 6.834 3.665 +11790SOL OW36941 5.788 5.871 3.360 +11790SOL HW136942 5.708 5.931 3.347 +11790SOL HW236943 5.778 5.822 3.446 +11791SOL OW36944 6.986 5.693 2.288 +11791SOL HW136945 6.962 5.656 2.198 +11791SOL HW236946 7.085 5.709 2.292 +11792SOL OW36947 5.968 6.286 2.342 +11792SOL HW136948 6.013 6.196 2.339 +11792SOL HW236949 5.874 6.275 2.375 +11793SOL OW36950 7.133 5.808 3.591 +11793SOL HW136951 7.128 5.845 3.683 +11793SOL HW236952 7.061 5.739 3.579 +11794SOL OW36953 6.200 5.708 1.979 +11794SOL HW136954 6.298 5.686 1.986 +11794SOL HW236955 6.169 5.691 1.886 +11795SOL OW36956 6.367 5.850 3.611 +11795SOL HW136957 6.434 5.789 3.654 +11795SOL HW236958 6.294 5.869 3.676 +11796SOL OW36959 6.474 7.100 3.057 +11796SOL HW136960 6.451 7.075 2.963 +11796SOL HW236961 6.535 7.031 3.096 +11797SOL OW36962 6.937 6.176 3.295 +11797SOL HW136963 6.965 6.133 3.380 +11797SOL HW236964 6.962 6.272 3.296 +11798SOL OW36965 6.389 6.988 2.786 +11798SOL HW136966 6.479 7.002 2.744 +11798SOL HW236967 6.318 6.990 2.715 +11799SOL OW36968 6.508 6.089 2.761 +11799SOL HW136969 6.483 6.080 2.665 +11799SOL HW236970 6.556 6.007 2.792 +11800SOL OW36971 6.125 5.650 2.374 +11800SOL HW136972 6.044 5.651 2.432 +11800SOL HW236973 6.128 5.733 2.319 +11801SOL OW36974 7.020 6.774 1.903 +11801SOL HW136975 7.052 6.698 1.960 +11801SOL HW236976 6.928 6.801 1.933 +11802SOL OW36977 5.883 5.621 2.033 +11802SOL HW136978 5.932 5.705 2.012 +11802SOL HW236979 5.945 5.556 2.078 +11803SOL OW36980 6.521 5.822 2.342 +11803SOL HW136981 6.473 5.863 2.264 +11803SOL HW236982 6.620 5.820 2.323 +11804SOL OW36983 6.662 6.269 3.326 +11804SOL HW136984 6.582 6.208 3.329 +11804SOL HW236985 6.743 6.216 3.302 +11805SOL OW36986 6.813 7.156 2.655 +11805SOL HW136987 6.834 7.230 2.590 +11805SOL HW236988 6.881 7.156 2.728 +11806SOL OW36989 6.045 6.738 2.603 +11806SOL HW136990 5.974 6.711 2.668 +11806SOL HW236991 6.019 6.710 2.510 +11807SOL OW36992 6.618 6.135 1.878 +11807SOL HW136993 6.577 6.217 1.839 +11807SOL HW236994 6.682 6.161 1.951 +11808SOL OW36995 5.664 6.142 3.248 +11808SOL HW136996 5.756 6.141 3.207 +11808SOL HW236997 5.658 6.216 3.315 +11809SOL OW36998 6.147 5.808 3.009 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HW137026 6.570 6.910 3.257 +11818SOL HW237027 6.733 6.907 3.251 +11819SOL OW37028 7.178 7.215 3.487 +11819SOL HW137029 7.205 7.249 3.397 +11819SOL HW237030 7.257 7.177 3.533 +11820SOL OW37031 6.697 6.781 2.962 +11820SOL HW137032 6.657 6.825 3.043 +11820SOL HW237033 6.656 6.818 2.879 +11821SOL OW37034 7.224 6.685 2.941 +11821SOL HW137035 7.229 6.766 3.000 +11821SOL HW237036 7.138 6.687 2.890 +11822SOL OW37037 6.501 5.675 3.264 +11822SOL HW137038 6.526 5.655 3.169 +11822SOL HW237039 6.573 5.731 3.306 +11823SOL OW37040 6.566 6.702 3.581 +11823SOL HW137041 6.467 6.708 3.591 +11823SOL HW237042 6.589 6.622 3.525 +11824SOL OW37043 6.291 6.636 2.230 +11824SOL HW137044 6.277 6.643 2.329 +11824SOL HW237045 6.375 6.585 2.212 +11825SOL OW37046 5.996 6.399 3.113 +11825SOL HW137047 6.082 6.411 3.163 +11825SOL HW237048 5.954 6.312 3.140 +11826SOL OW37049 6.860 5.972 3.124 +11826SOL HW137050 6.881 6.046 3.188 +11826SOL HW237051 6.771 5.989 3.081 +11827SOL OW37052 5.650 7.150 3.193 +11827SOL HW137053 5.604 7.232 3.159 +11827SOL HW237054 5.748 7.169 3.202 +11828SOL OW37055 5.953 6.686 2.363 +11828SOL HW137056 5.946 6.769 2.307 +11828SOL HW237057 5.957 6.606 2.303 +11829SOL OW37058 6.152 6.123 2.727 +11829SOL HW137059 6.164 6.189 2.653 +11829SOL HW237060 6.198 6.157 2.810 +11830SOL OW37061 6.838 6.934 2.250 +11830SOL HW137062 6.888 7.011 2.290 +11830SOL HW237063 6.743 6.936 2.282 +11831SOL OW37064 6.858 7.031 3.004 +11831SOL HW137065 6.905 7.044 3.091 +11831SOL HW237066 6.792 6.957 3.013 +11832SOL OW37067 7.168 6.225 2.334 +11832SOL HW137068 7.137 6.286 2.407 +11832SOL HW237069 7.218 6.277 2.265 +11833SOL OW37070 5.940 7.096 3.191 +11833SOL HW137071 5.919 7.052 3.104 +11833SOL HW237072 6.037 7.122 3.194 +11834SOL OW37073 5.988 6.337 3.460 +11834SOL HW137074 6.056 6.392 3.413 +11834SOL HW237075 6.028 6.249 3.487 +11835SOL OW37076 7.173 6.365 3.532 +11835SOL HW137077 7.081 6.403 3.527 +11835SOL HW237078 7.233 6.412 3.467 +11836SOL OW37079 6.599 5.691 3.632 +11836SOL HW137080 6.605 5.776 3.580 +11836SOL HW237081 6.631 5.615 3.575 +11837SOL OW37082 6.090 5.636 3.602 +11837SOL HW137083 6.048 5.579 3.532 +11837SOL HW237084 6.024 5.705 3.634 +11838SOL OW37085 6.159 6.456 2.891 +11838SOL HW137086 6.203 6.545 2.882 +11838SOL HW237087 6.096 6.456 2.968 +11839SOL OW37088 6.946 6.448 2.907 +11839SOL HW137089 6.871 6.448 2.841 +11839SOL HW237090 6.983 6.356 2.916 +11840SOL OW37091 6.795 6.111 2.137 +11840SOL HW137092 6.808 6.027 2.191 +11840SOL HW237093 6.766 6.185 2.197 +11841SOL OW37094 5.893 5.799 3.093 +11841SOL HW137095 5.870 5.836 3.183 +11841SOL HW237096 5.863 5.704 3.087 +11842SOL OW37097 5.623 6.896 3.144 +11842SOL HW137098 5.676 6.847 3.212 +11842SOL HW237099 5.645 6.994 3.149 +11843SOL OW37100 6.318 6.220 2.926 +11843SOL HW137101 6.377 6.194 2.850 +11843SOL HW237102 6.290 6.316 2.915 +11844SOL OW37103 5.893 5.649 2.480 +11844SOL HW137104 5.882 5.743 2.513 +11844SOL HW237105 5.888 5.586 2.557 +11845SOL OW37106 7.208 5.953 2.236 +11845SOL HW137107 7.210 5.877 2.300 +11845SOL HW237108 7.160 6.030 2.276 +11846SOL OW37109 6.609 6.352 2.828 +11846SOL HW137110 6.624 6.373 2.924 +11846SOL HW237111 6.579 6.257 2.819 +11847SOL OW37112 6.566 7.159 3.562 +11847SOL HW137113 6.546 7.203 3.474 +11847SOL HW237114 6.605 7.068 3.546 +11848SOL OW37115 5.936 6.484 3.666 +11848SOL HW137116 6.012 6.528 3.714 +11848SOL HW237117 5.971 6.437 3.584 +11849SOL OW37118 7.126 5.860 1.987 +11849SOL HW137119 7.065 5.785 2.010 +11849SOL HW237120 7.148 5.912 2.070 +11850SOL OW37121 6.889 6.424 1.904 +11850SOL HW137122 6.923 6.331 1.919 +11850SOL HW237123 6.907 6.451 1.809 +11851SOL OW37124 6.654 6.919 2.711 +11851SOL HW137125 6.661 6.835 2.656 +11851SOL HW237126 6.716 6.988 2.675 +11852SOL OW37127 5.905 6.396 2.811 +11852SOL HW137128 5.998 6.432 2.816 +11852SOL HW237129 5.899 6.311 2.863 +11853SOL OW37130 5.925 6.095 2.868 +11853SOL HW137131 5.873 6.012 2.851 +11853SOL HW237132 6.002 6.100 2.804 +11854SOL OW37133 6.724 5.966 3.540 +11854SOL HW137134 6.679 6.029 3.604 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HW237162 5.831 7.053 3.632 +11864SOL OW37163 6.257 6.050 3.131 +11864SOL HW137164 6.223 5.961 3.101 +11864SOL HW237165 6.283 6.104 3.051 +11865SOL OW37166 6.059 6.086 2.053 +11865SOL HW137167 6.120 6.166 2.057 +11865SOL HW237168 5.964 6.117 2.060 +11866SOL OW37169 5.745 6.723 3.328 +11866SOL HW137170 5.767 6.662 3.404 +11866SOL HW237171 5.755 6.674 3.242 +11867SOL OW37172 6.933 6.645 3.096 +11867SOL HW137173 6.957 6.582 3.022 +11867SOL HW237174 6.843 6.685 3.078 +11868SOL OW37175 6.888 6.441 2.171 +11868SOL HW137176 6.802 6.410 2.213 +11868SOL HW237177 6.884 6.427 2.072 +11869SOL OW37178 7.345 7.333 3.016 +11869SOL HW137179 7.406 7.363 2.943 +11869SOL HW237180 7.307 7.244 2.994 +11870SOL OW37181 6.838 7.317 2.990 +11870SOL HW137182 6.922 7.322 2.936 +11870SOL HW237183 6.815 7.221 3.008 +11871SOL OW37184 5.669 6.844 2.884 +11871SOL HW137185 5.664 6.843 2.984 +11871SOL HW237186 5.586 6.803 2.846 +11872SOL OW37187 6.974 7.159 2.339 +11872SOL HW137188 7.041 7.171 2.265 +11872SOL HW237189 6.934 7.248 2.362 +11873SOL OW37190 5.716 7.380 3.713 +11873SOL HW137191 5.675 7.306 3.766 +11873SOL HW237192 5.780 7.431 3.771 +11874SOL OW37193 6.866 6.513 2.534 +11874SOL HW137194 6.926 6.432 2.536 +11874SOL HW237195 6.906 6.582 2.474 +11875SOL OW37196 6.416 6.859 3.284 +11875SOL HW137197 6.411 6.892 3.379 +11875SOL HW237198 6.330 6.878 3.238 +11876SOL OW37199 6.258 7.202 2.016 +11876SOL HW137200 6.267 7.212 1.917 +11876SOL HW237201 6.218 7.113 2.037 +11877SOL OW37202 5.849 5.912 2.582 +11877SOL HW137203 5.770 5.963 2.548 +11877SOL HW237204 5.840 5.897 2.680 +11878SOL OW37205 6.780 7.198 1.893 +11878SOL HW137206 6.786 7.105 1.930 +11878SOL HW237207 6.721 7.198 1.813 +11879SOL OW37208 6.408 6.588 3.234 +11879SOL HW137209 6.448 6.587 3.142 +11879SOL HW237210 6.418 6.680 3.274 +11880SOL OW37211 6.502 6.496 2.153 +11880SOL HW137212 6.565 6.534 2.085 +11880SOL HW237213 6.542 6.413 2.192 +11881SOL OW37214 5.958 6.874 3.352 +11881SOL HW137215 5.945 6.967 3.318 +11881SOL HW237216 5.874 6.822 3.339 +11882SOL OW37217 6.625 6.684 2.558 +11882SOL HW137218 6.555 6.637 2.612 +11882SOL HW237219 6.684 6.616 2.515 +11883SOL OW37220 6.600 5.822 2.833 +11883SOL HW137221 6.592 5.786 2.740 +11883SOL HW237222 6.598 5.746 2.898 +11884SOL OW37223 6.176 7.073 2.353 +11884SOL HW137224 6.218 7.015 2.283 +11884SOL HW237225 6.132 7.152 2.309 +11885SOL OW37226 5.841 6.934 2.152 +11885SOL HW137227 5.745 6.935 2.125 +11885SOL HW237228 5.853 6.987 2.236 +11886SOL OW37229 5.691 6.599 3.588 +11886SOL HW137230 5.614 6.566 3.642 +11886SOL HW237231 5.776 6.569 3.630 +11887SOL OW37232 6.258 5.789 3.351 +11887SOL HW137233 6.348 5.773 3.311 +11887SOL HW237234 6.266 5.794 3.450 +11888SOL OW37235 5.661 5.931 1.895 +11888SOL HW137236 5.569 5.903 1.866 +11888SOL HW237237 5.692 6.008 1.839 +11889SOL OW37238 7.026 6.442 3.260 +11889SOL HW137239 6.969 6.494 3.197 +11889SOL HW237240 7.122 6.454 3.236 +11890SOL OW37241 5.658 5.752 2.180 +11890SOL HW137242 5.641 5.835 2.126 +11890SOL HW237243 5.748 5.715 2.158 +11891SOL OW37244 6.769 6.921 1.981 +11891SOL HW137245 6.670 6.910 1.983 +11891SOL HW237246 6.803 6.936 2.074 +11892SOL OW37247 6.199 6.428 3.293 +11892SOL HW137248 6.255 6.509 3.276 +11892SOL HW237249 6.258 6.348 3.296 +11893SOL OW37250 7.079 7.353 2.821 +11893SOL HW137251 7.112 7.417 2.752 +11893SOL HW237252 7.145 7.347 2.896 +11894SOL OW37253 6.302 6.151 3.570 +11894SOL HW137254 6.321 6.216 3.644 +11894SOL HW237255 6.362 6.071 3.579 +11895SOL OW37256 7.036 6.806 3.495 +11895SOL HW137257 7.027 6.796 3.594 +11895SOL HW237258 7.132 6.799 3.469 +11896SOL OW37259 7.260 6.469 3.116 +11896SOL HW137260 7.233 6.380 3.079 +11896SOL HW237261 7.261 6.537 3.043 +11897SOL OW37262 6.811 5.911 2.311 +11897SOL HW137263 6.876 5.837 2.300 +11897SOL HW237264 6.831 5.961 2.395 +11898SOL OW37265 6.180 6.331 2.514 +11898SOL HW137266 6.230 6.416 2.495 +11898SOL HW237267 6.092 6.333 2.466 +11899SOL OW37268 7.316 6.520 3.379 +11899SOL HW137269 7.354 6.611 3.394 +11899SOL HW237270 7.308 6.503 3.280 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HW137842 5.941 6.074 5.076 +12090SOL HW237843 5.943 6.107 4.916 +12091SOL OW37844 6.398 7.172 4.411 +12091SOL HW137845 6.430 7.182 4.317 +12091SOL HW237846 6.319 7.110 4.413 +12092SOL OW37847 7.010 5.800 4.836 +12092SOL HW137848 7.062 5.735 4.891 +12092SOL HW237849 6.961 5.863 4.897 +12093SOL OW37850 6.587 5.620 4.878 +12093SOL HW137851 6.524 5.548 4.847 +12093SOL HW237852 6.680 5.584 4.878 +12094SOL OW37853 6.356 6.916 4.025 +12094SOL HW137854 6.310 6.829 4.042 +12094SOL HW237855 6.447 6.913 4.066 +12095SOL OW37856 6.204 7.153 5.008 +12095SOL HW137857 6.199 7.235 5.065 +12095SOL HW237858 6.293 7.150 4.963 +12096SOL OW37859 6.938 5.638 3.892 +12096SOL HW137860 6.973 5.597 3.808 +12096SOL HW237861 6.848 5.600 3.912 +12097SOL OW37862 6.886 6.039 4.415 +12097SOL HW137863 6.827 6.119 4.419 +12097SOL HW237864 6.901 6.004 4.508 +12098SOL OW37865 7.179 5.807 4.606 +12098SOL HW137866 7.095 5.806 4.660 +12098SOL HW237867 7.181 5.890 4.550 +12099SOL OW37868 5.625 6.663 4.024 +12099SOL HW137869 5.724 6.652 4.015 +12099SOL HW237870 5.585 6.577 4.056 +12100SOL OW37871 5.816 6.214 5.699 +12100SOL HW137872 5.723 6.212 5.736 +12100SOL HW237873 5.817 6.175 5.607 +12101SOL OW37874 5.811 5.861 6.582 +12101SOL HW137875 5.846 5.844 6.674 +12101SOL HW237876 5.723 5.816 6.570 +12102SOL OW37877 5.605 5.954 6.233 +12102SOL HW137878 5.523 5.997 6.272 +12102SOL HW237879 5.577 5.881 6.170 +12103SOL OW37880 6.155 6.861 6.751 +12103SOL HW137881 6.062 6.854 6.714 +12103SOL HW237882 6.166 6.950 6.795 +12104SOL OW37883 7.141 7.097 6.289 +12104SOL HW137884 7.084 7.081 6.370 +12104SOL HW237885 7.082 7.107 6.209 +12105SOL OW37886 6.721 6.289 6.303 +12105SOL HW137887 6.778 6.367 6.278 +12105SOL HW237888 6.661 6.315 6.379 +12106SOL OW37889 7.341 6.193 5.817 +12106SOL HW137890 7.329 6.180 5.718 +12106SOL HW237891 7.311 6.112 5.866 +12107SOL OW37892 6.354 6.730 6.609 +12107SOL HW137893 6.276 6.747 6.669 +12107SOL HW237894 6.388 6.817 6.573 +12108SOL OW37895 6.436 6.384 7.409 +12108SOL HW137896 6.432 6.460 7.474 +12108SOL HW237897 6.458 6.420 7.318 +12109SOL OW37898 6.271 6.598 6.251 +12109SOL HW137899 6.340 6.582 6.321 +12109SOL HW237900 6.198 6.655 6.289 +12110SOL OW37901 5.921 7.021 6.647 +12110SOL HW137902 5.843 6.990 6.594 +12110SOL HW237903 5.979 7.079 6.590 +12111SOL OW37904 7.046 7.091 6.925 +12111SOL HW137905 7.070 7.185 6.951 +12111SOL HW237906 7.030 7.037 7.007 +12112SOL OW37907 6.024 5.978 7.085 +12112SOL HW137908 6.106 5.922 7.094 +12112SOL HW237909 5.943 5.920 7.089 +12113SOL OW37910 5.816 7.020 6.124 +12113SOL HW137911 5.790 7.116 6.124 +12113SOL HW237912 5.745 6.966 6.169 +12114SOL OW37913 5.826 6.677 6.472 +12114SOL HW137914 5.840 6.593 6.524 +12114SOL HW237915 5.771 6.741 6.527 +12115SOL OW37916 6.192 6.550 5.709 +12115SOL HW137917 6.199 6.634 5.655 +12115SOL HW237918 6.238 6.563 5.797 +12116SOL OW37919 7.180 5.700 7.066 +12116SOL HW137920 7.162 5.767 6.994 +12116SOL HW237921 7.177 5.746 7.155 +12117SOL OW37922 5.708 6.229 6.149 +12117SOL HW137923 5.663 6.141 6.166 +12117SOL HW237924 5.707 6.283 6.233 +12118SOL OW37925 5.613 7.182 5.703 +12118SOL HW137926 5.594 7.086 5.724 +12118SOL HW237927 5.580 7.240 5.778 +12119SOL OW37928 7.275 6.508 6.198 +12119SOL HW137929 7.370 6.479 6.206 +12119SOL HW237930 7.267 6.573 6.123 +12120SOL OW37931 5.699 6.323 7.183 +12120SOL HW137932 5.787 6.310 7.228 +12120SOL HW237933 5.686 6.420 7.161 +12121SOL OW37934 6.199 6.951 6.312 +12121SOL HW137935 6.150 6.864 6.321 +12121SOL HW237936 6.176 6.994 6.225 +12122SOL OW37937 6.879 6.814 7.009 +12122SOL HW137938 6.916 6.741 6.951 +12122SOL HW237939 6.931 6.819 7.094 +12123SOL OW37940 6.395 5.590 6.088 +12123SOL HW137941 6.435 5.681 6.079 +12123SOL HW237942 6.295 5.598 6.094 +12124SOL OW37943 5.783 6.562 6.850 +12124SOL HW137944 5.872 6.517 6.836 +12124SOL HW237945 5.710 6.497 6.831 +12125SOL OW37946 7.111 6.585 5.776 +12125SOL HW137947 7.048 6.509 5.789 +12125SOL HW237948 7.159 6.603 5.862 +12126SOL OW37949 5.903 5.837 7.387 +12126SOL HW137950 5.974 5.908 7.393 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6.452 +12163SOL OW38060 6.045 6.738 6.327 +12163SOL HW138061 5.974 6.711 6.392 +12163SOL HW238062 6.019 6.710 6.234 +12164SOL OW38063 6.618 6.135 5.602 +12164SOL HW138064 6.577 6.217 5.563 +12164SOL HW238065 6.682 6.161 5.675 +12165SOL OW38066 5.664 6.142 6.972 +12165SOL HW138067 5.756 6.141 6.931 +12165SOL HW238068 5.658 6.216 7.039 +12166SOL OW38069 6.147 5.808 6.733 +12166SOL HW138070 6.185 5.724 6.770 +12166SOL HW238071 6.059 5.827 6.777 +12167SOL OW38072 6.452 6.040 6.228 +12167SOL HW138073 6.420 6.112 6.166 +12167SOL HW238074 6.476 5.959 6.175 +12168SOL OW38075 6.603 5.625 6.339 +12168SOL HW138076 6.531 5.630 6.270 +12168SOL HW238077 6.579 5.556 6.408 +12169SOL OW38078 7.015 6.759 6.453 +12169SOL HW138079 6.960 6.675 6.446 +12169SOL HW238080 7.041 6.788 6.361 +12170SOL OW38081 7.052 6.176 6.578 +12170SOL HW138082 7.022 6.081 6.585 +12170SOL HW238083 7.125 6.192 6.644 +12171SOL OW38084 7.443 6.419 5.963 +12171SOL HW138085 7.485 6.355 6.027 +12171SOL HW238086 7.405 6.368 5.885 +12172SOL OW38087 6.074 6.971 5.760 +12172SOL HW138088 5.987 6.956 5.807 +12172SOL HW238089 6.057 6.997 5.665 +12173SOL OW38090 6.976 6.161 5.664 +12173SOL HW138091 6.922 6.140 5.745 +12173SOL HW238092 7.067 6.120 5.673 +12174SOL OW38093 6.113 5.842 5.914 +12174SOL HW138094 6.140 5.783 5.839 +12174SOL HW238095 6.113 5.937 5.883 +12175SOL OW38096 6.650 6.933 6.926 +12175SOL HW138097 6.570 6.910 6.981 +12175SOL HW238098 6.733 6.907 6.975 +12176SOL OW38099 7.178 7.215 7.211 +12176SOL HW138100 7.205 7.249 7.121 +12176SOL HW238101 7.257 7.177 7.257 +12177SOL OW38102 6.697 6.781 6.686 +12177SOL HW138103 6.657 6.825 6.767 +12177SOL HW238104 6.656 6.818 6.603 +12178SOL OW38105 7.224 6.685 6.665 +12178SOL HW138106 7.229 6.766 6.724 +12178SOL HW238107 7.138 6.687 6.614 +12179SOL OW38108 6.501 5.675 6.988 +12179SOL HW138109 6.526 5.655 6.893 +12179SOL HW238110 6.573 5.731 7.030 +12180SOL OW38111 6.291 6.636 5.954 +12180SOL HW138112 6.277 6.643 6.053 +12180SOL HW238113 6.375 6.585 5.936 +12181SOL OW38114 5.996 6.399 6.837 +12181SOL HW138115 6.082 6.411 6.887 +12181SOL HW238116 5.954 6.312 6.864 +12182SOL OW38117 6.860 5.972 6.848 +12182SOL HW138118 6.881 6.046 6.912 +12182SOL HW238119 6.771 5.989 6.805 +12183SOL OW38120 5.650 7.150 6.917 +12183SOL HW138121 5.604 7.232 6.883 +12183SOL HW238122 5.748 7.169 6.926 +12184SOL OW38123 5.953 6.686 6.087 +12184SOL HW138124 5.946 6.769 6.031 +12184SOL HW238125 5.957 6.606 6.027 +12185SOL OW38126 6.152 6.123 6.451 +12185SOL HW138127 6.164 6.189 6.377 +12185SOL HW238128 6.198 6.157 6.534 +12186SOL OW38129 6.838 6.934 5.974 +12186SOL HW138130 6.888 7.011 6.014 +12186SOL HW238131 6.743 6.936 6.006 +12187SOL OW38132 6.858 7.031 6.728 +12187SOL HW138133 6.905 7.044 6.815 +12187SOL HW238134 6.792 6.957 6.737 +12188SOL OW38135 7.168 6.225 6.058 +12188SOL HW138136 7.137 6.286 6.131 +12188SOL HW238137 7.218 6.277 5.989 +12189SOL OW38138 5.940 7.096 6.915 +12189SOL HW138139 5.919 7.052 6.828 +12189SOL HW238140 6.037 7.122 6.918 +12190SOL OW38141 5.988 6.337 7.184 +12190SOL HW138142 6.056 6.392 7.137 +12190SOL HW238143 6.028 6.249 7.211 +12191SOL OW38144 7.173 6.365 7.256 +12191SOL HW138145 7.081 6.403 7.251 +12191SOL HW238146 7.233 6.412 7.191 +12192SOL OW38147 6.159 6.456 6.615 +12192SOL HW138148 6.203 6.545 6.606 +12192SOL HW238149 6.096 6.456 6.692 +12193SOL OW38150 6.946 6.448 6.631 +12193SOL HW138151 6.871 6.448 6.565 +12193SOL HW238152 6.983 6.356 6.640 +12194SOL OW38153 6.795 6.111 5.861 +12194SOL HW138154 6.808 6.027 5.915 +12194SOL HW238155 6.766 6.185 5.921 +12195SOL OW38156 5.893 5.799 6.817 +12195SOL HW138157 5.870 5.836 6.907 +12195SOL HW238158 5.863 5.704 6.811 +12196SOL OW38159 5.623 6.896 6.868 +12196SOL HW138160 5.676 6.847 6.936 +12196SOL HW238161 5.645 6.994 6.873 +12197SOL OW38162 6.318 6.220 6.650 +12197SOL HW138163 6.377 6.194 6.574 +12197SOL HW238164 6.290 6.316 6.639 +12198SOL OW38165 5.893 5.649 6.204 +12198SOL HW138166 5.882 5.743 6.237 +12198SOL HW238167 5.888 5.586 6.281 +12199SOL OW38168 7.208 5.953 5.960 +12199SOL HW138169 7.210 5.877 6.024 +12199SOL HW238170 7.160 6.030 6.000 +12200SOL OW38171 6.609 6.352 6.552 +12200SOL HW138172 6.624 6.373 6.648 +12200SOL HW238173 6.579 6.257 6.543 +12201SOL OW38174 7.126 5.860 5.711 +12201SOL HW138175 7.065 5.785 5.734 +12201SOL HW238176 7.148 5.912 5.794 +12202SOL OW38177 6.889 6.424 5.628 +12202SOL HW138178 6.923 6.331 5.643 +12202SOL HW238179 6.907 6.451 5.533 +12203SOL OW38180 6.654 6.919 6.435 +12203SOL HW138181 6.661 6.835 6.380 +12203SOL HW238182 6.716 6.988 6.399 +12204SOL OW38183 5.905 6.396 6.535 +12204SOL HW138184 5.998 6.432 6.540 +12204SOL HW238185 5.899 6.311 6.587 +12205SOL OW38186 5.925 6.095 6.592 +12205SOL HW138187 5.873 6.012 6.575 +12205SOL HW238188 6.002 6.100 6.528 +12206SOL OW38189 6.746 5.793 7.063 +12206SOL HW138190 6.746 5.857 7.140 +12206SOL HW238191 6.774 5.841 6.980 +12207SOL OW38192 5.594 6.912 5.786 +12207SOL HW138193 5.501 6.933 5.755 +12207SOL HW238194 5.604 6.813 5.799 +12208SOL OW38195 6.090 7.154 6.496 +12208SOL HW138196 6.156 7.228 6.505 +12208SOL HW238197 6.134 7.075 6.454 +12209SOL OW38198 6.588 6.382 6.824 +12209SOL HW138199 6.629 6.350 6.910 +12209SOL HW238200 6.492 6.355 6.821 +12210SOL OW38201 5.626 6.130 6.700 +12210SOL HW138202 5.711 6.097 6.659 +12210SOL HW238203 5.639 6.145 6.798 +12211SOL OW38204 6.401 6.158 5.911 +12211SOL HW138205 6.408 6.069 5.865 +12211SOL HW238206 6.307 6.192 5.903 +12212SOL OW38207 5.838 7.150 7.330 +12212SOL HW138208 5.808 7.207 7.406 +12212SOL HW238209 5.831 7.053 7.356 +12213SOL OW38210 6.257 6.050 6.855 +12213SOL HW138211 6.223 5.961 6.825 +12213SOL HW238212 6.283 6.104 6.775 +12214SOL OW38213 6.059 6.086 5.777 +12214SOL HW138214 6.120 6.166 5.781 +12214SOL HW238215 5.964 6.117 5.784 +12215SOL OW38216 5.745 6.723 7.052 +12215SOL HW138217 5.767 6.662 7.128 +12215SOL HW238218 5.755 6.674 6.966 +12216SOL OW38219 6.933 6.645 6.820 +12216SOL HW138220 6.957 6.582 6.746 +12216SOL HW238221 6.843 6.685 6.802 +12217SOL OW38222 6.888 6.441 5.895 +12217SOL HW138223 6.802 6.410 5.937 +12217SOL HW238224 6.884 6.427 5.796 +12218SOL OW38225 7.345 7.333 6.740 +12218SOL HW138226 7.406 7.363 6.667 +12218SOL HW238227 7.307 7.244 6.718 +12219SOL OW38228 6.838 7.317 6.714 +12219SOL HW138229 6.922 7.322 6.660 +12219SOL HW238230 6.815 7.221 6.732 +12220SOL OW38231 5.669 6.844 6.608 +12220SOL HW138232 5.664 6.843 6.708 +12220SOL HW238233 5.586 6.803 6.570 +12221SOL OW38234 6.974 7.159 6.063 +12221SOL HW138235 7.041 7.171 5.989 +12221SOL HW238236 6.934 7.248 6.086 +12222SOL OW38237 6.866 6.513 6.258 +12222SOL HW138238 6.926 6.432 6.260 +12222SOL HW238239 6.906 6.582 6.198 +12223SOL OW38240 6.416 6.859 7.008 +12223SOL HW138241 6.411 6.892 7.103 +12223SOL HW238242 6.330 6.878 6.962 +12224SOL OW38243 6.258 7.202 5.740 +12224SOL HW138244 6.267 7.212 5.641 +12224SOL HW238245 6.218 7.113 5.761 +12225SOL OW38246 5.849 5.912 6.306 +12225SOL HW138247 5.770 5.963 6.272 +12225SOL HW238248 5.840 5.897 6.404 +12226SOL OW38249 6.780 7.198 5.617 +12226SOL HW138250 6.786 7.105 5.654 +12226SOL HW238251 6.721 7.198 5.537 +12227SOL OW38252 6.408 6.588 6.958 +12227SOL HW138253 6.448 6.587 6.866 +12227SOL HW238254 6.418 6.680 6.998 +12228SOL OW38255 6.502 6.496 5.877 +12228SOL HW138256 6.565 6.534 5.809 +12228SOL HW238257 6.542 6.413 5.916 +12229SOL OW38258 5.958 6.874 7.076 +12229SOL HW138259 5.945 6.967 7.042 +12229SOL HW238260 5.874 6.822 7.063 +12230SOL OW38261 6.625 6.684 6.282 +12230SOL HW138262 6.555 6.637 6.336 +12230SOL HW238263 6.684 6.616 6.239 +12231SOL OW38264 6.600 5.822 6.557 +12231SOL HW138265 6.592 5.786 6.464 +12231SOL HW238266 6.598 5.746 6.622 +12232SOL OW38267 6.176 7.073 6.077 +12232SOL HW138268 6.218 7.015 6.007 +12232SOL HW238269 6.132 7.152 6.033 +12233SOL OW38270 5.841 6.934 5.876 +12233SOL HW138271 5.745 6.935 5.849 +12233SOL HW238272 5.853 6.987 5.960 +12234SOL OW38273 5.691 6.599 7.312 +12234SOL HW138274 5.614 6.566 7.366 +12234SOL HW238275 5.776 6.569 7.354 +12235SOL OW38276 6.258 5.789 7.075 +12235SOL HW138277 6.348 5.773 7.035 +12235SOL HW238278 6.266 5.794 7.174 +12236SOL OW38279 5.661 5.931 5.619 +12236SOL HW138280 5.569 5.903 5.590 +12236SOL HW238281 5.692 6.008 5.563 +12237SOL OW38282 7.026 6.442 6.984 +12237SOL HW138283 6.969 6.494 6.921 +12237SOL HW238284 7.122 6.454 6.960 +12238SOL OW38285 5.658 5.752 5.904 +12238SOL HW138286 5.641 5.835 5.850 +12238SOL HW238287 5.748 5.715 5.882 +12239SOL OW38288 6.769 6.921 5.705 +12239SOL HW138289 6.670 6.910 5.707 +12239SOL HW238290 6.803 6.936 5.798 +12240SOL OW38291 6.199 6.428 7.017 +12240SOL HW138292 6.255 6.509 7.000 +12240SOL HW238293 6.258 6.348 7.020 +12241SOL OW38294 7.079 7.353 6.545 +12241SOL HW138295 7.112 7.417 6.476 +12241SOL HW238296 7.145 7.347 6.620 +12242SOL OW38297 6.302 6.151 7.294 +12242SOL HW138298 6.321 6.216 7.368 +12242SOL HW238299 6.362 6.071 7.303 +12243SOL OW38300 5.976 7.327 7.146 +12243SOL HW138301 5.885 7.368 7.144 +12243SOL HW238302 5.969 7.233 7.178 +12244SOL OW38303 7.260 6.469 6.840 +12244SOL HW138304 7.233 6.380 6.803 +12244SOL HW238305 7.261 6.537 6.767 +12245SOL OW38306 6.811 5.911 6.035 +12245SOL HW138307 6.876 5.837 6.024 +12245SOL HW238308 6.831 5.961 6.119 +12246SOL OW38309 6.180 6.331 6.238 +12246SOL HW138310 6.230 6.416 6.219 +12246SOL HW238311 6.092 6.333 6.190 +12247SOL OW38312 7.316 6.520 7.103 +12247SOL HW138313 7.354 6.611 7.118 +12247SOL HW238314 7.308 6.503 7.004 +12248SOL OW38315 6.445 6.960 5.602 +12248SOL HW138316 6.399 6.975 5.690 +12248SOL HW238317 6.489 7.045 5.572 +12249SOL OW38318 6.445 6.542 6.447 +12249SOL HW138319 6.499 6.473 6.495 +12249SOL HW238320 6.413 6.611 6.513 +12250SOL OW38321 6.669 6.570 5.673 +12250SOL HW138322 6.646 6.623 5.591 +12250SOL HW238323 6.750 6.514 5.654 +12251SOL OW38324 7.447 7.155 6.437 +12251SOL HW138325 7.376 7.143 6.367 +12251SOL HW238326 7.448 7.076 6.497 +12252SOL OW38327 5.665 6.826 6.239 +12252SOL HW138328 5.664 6.779 6.327 +12252SOL HW238329 5.747 6.798 6.188 +12253SOL OW38330 6.258 6.977 7.210 +12253SOL HW138331 6.180 6.927 7.248 +12253SOL HW238332 6.255 7.072 7.241 +12254SOL OW38333 7.410 5.778 6.813 +12254SOL HW138334 7.406 5.688 6.857 +12254SOL HW238335 7.413 5.767 6.714 +12255SOL OW38336 6.014 6.010 6.106 +12255SOL HW138337 6.044 5.938 6.044 +12255SOL HW238338 5.975 5.970 6.189 +12256SOL OW38339 5.903 6.133 6.866 +12256SOL HW138340 5.941 6.074 6.938 +12256SOL HW238341 5.943 6.107 6.778 +12257SOL OW38342 6.398 7.172 6.273 +12257SOL HW138343 6.430 7.182 6.179 +12257SOL HW238344 6.319 7.110 6.275 +12258SOL OW38345 7.010 5.800 6.698 +12258SOL HW138346 7.062 5.735 6.753 +12258SOL HW238347 6.961 5.863 6.759 +12259SOL OW38348 6.587 5.620 6.740 +12259SOL HW138349 6.524 5.548 6.709 +12259SOL HW238350 6.680 5.584 6.740 +12260SOL OW38351 6.356 6.916 5.887 +12260SOL HW138352 6.310 6.829 5.904 +12260SOL HW238353 6.447 6.913 5.928 +12261SOL OW38354 6.204 7.153 6.870 +12261SOL HW138355 6.199 7.235 6.927 +12261SOL HW238356 6.293 7.150 6.825 +12262SOL OW38357 6.938 5.638 5.754 +12262SOL HW138358 6.973 5.597 5.670 +12262SOL HW238359 6.848 5.600 5.774 +12263SOL OW38360 6.886 6.039 6.277 +12263SOL HW138361 6.827 6.119 6.281 +12263SOL HW238362 6.901 6.004 6.370 +12264SOL OW38363 7.179 5.807 6.468 +12264SOL HW138364 7.095 5.806 6.522 +12264SOL HW238365 7.181 5.890 6.412 +12265SOL OW38366 5.625 6.663 5.886 +12265SOL HW138367 5.724 6.652 5.877 +12265SOL HW238368 5.585 6.577 5.918 +12266CL CL38369 1.638 2.961 6.665 +12267CL CL38370 1.014 5.822 2.833 +12268CL CL38371 4.539 0.572 5.911 +12269CL CL38372 4.031 3.787 0.618 +12270CL CL38373 4.492 4.868 4.747 +12271CL CL38374 5.835 5.509 4.965 +12272CL CL38375 6.974 7.159 0.477 +12273CL CL38376 7.044 6.321 2.590 + 7.33925 7.33925 7.33925
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/topol_solv.top Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,18411 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: simon-notebook +; At date: Wed Aug 28 14:35:18 2019 +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, 2019.1 (-: +; +; Executable: /home/simon/miniconda3/envs/gmx/bin/gmx +; Data prefix: /home/simon/miniconda3/envs/gmx +; Working dir: /home/simon/Repos/galaxy-tools-compchem/tools/gromacs +; Command line: +; gmx pdb2gmx -f test-data/1AKI.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "oplsaa.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LYS rtp LYSH q +2.0 + 1 opls_287 1 LYS N 1 -0.3 14.0027 + 2 opls_290 1 LYS H1 1 0.33 1.008 + 3 opls_290 1 LYS H2 1 0.33 1.008 + 4 opls_290 1 LYS H3 1 0.33 1.008 + 5 opls_293B 1 LYS CA 1 0.25 12.011 + 6 opls_140 1 LYS HA 1 0.06 1.008 + 7 opls_136 1 LYS CB 2 -0.12 12.011 + 8 opls_140 1 LYS HB1 2 0.06 1.008 + 9 opls_140 1 LYS HB2 2 0.06 1.008 + 10 opls_136 1 LYS CG 3 -0.12 12.011 + 11 opls_140 1 LYS HG1 3 0.06 1.008 + 12 opls_140 1 LYS HG2 3 0.06 1.008 + 13 opls_136 1 LYS CD 4 -0.12 12.011 + 14 opls_140 1 LYS HD1 4 0.06 1.008 + 15 opls_140 1 LYS HD2 4 0.06 1.008 + 16 opls_292 1 LYS CE 5 0.19 12.011 + 17 opls_140 1 LYS HE1 5 0.06 1.008 + 18 opls_140 1 LYS HE2 5 0.06 1.008 + 19 opls_287 1 LYS NZ 6 -0.3 14.0067 + 20 opls_290 1 LYS HZ1 6 0.33 1.008 + 21 opls_290 1 LYS HZ2 6 0.33 1.008 + 22 opls_290 1 LYS HZ3 6 0.33 1.008 + 23 opls_235 1 LYS C 7 0.5 12.011 + 24 opls_236 1 LYS O 7 -0.5 15.9994 ; qtot 2 +; residue 2 VAL rtp VAL q 0.0 + 25 opls_238 2 VAL N 8 -0.5 14.0067 + 26 opls_241 2 VAL H 8 0.3 1.008 + 27 opls_224B 2 VAL CA 8 0.14 12.011 + 28 opls_140 2 VAL HA 8 0.06 1.008 + 29 opls_137 2 VAL CB 9 -0.06 12.011 + 30 opls_140 2 VAL HB 9 0.06 1.008 + 31 opls_135 2 VAL CG1 10 -0.18 12.011 + 32 opls_140 2 VAL HG11 10 0.06 1.008 + 33 opls_140 2 VAL HG12 10 0.06 1.008 + 34 opls_140 2 VAL HG13 10 0.06 1.008 + 35 opls_135 2 VAL CG2 11 -0.18 12.011 + 36 opls_140 2 VAL HG21 11 0.06 1.008 + 37 opls_140 2 VAL HG22 11 0.06 1.008 + 38 opls_140 2 VAL HG23 11 0.06 1.008 + 39 opls_235 2 VAL C 12 0.5 12.011 + 40 opls_236 2 VAL O 12 -0.5 15.9994 ; qtot 2 +; residue 3 PHE rtp PHE q 0.0 + 41 opls_238 3 PHE N 13 -0.5 14.0067 + 42 opls_241 3 PHE H 13 0.3 1.008 + 43 opls_224B 3 PHE CA 13 0.14 12.011 + 44 opls_140 3 PHE HA 13 0.06 1.008 + 45 opls_149 3 PHE CB 14 -0.005 12.011 + 46 opls_140 3 PHE HB1 14 0.06 1.008 + 47 opls_140 3 PHE HB2 14 0.06 1.008 + 48 opls_145 3 PHE CG 14 -0.115 12.011 + 49 opls_145 3 PHE CD1 15 -0.115 12.011 + 50 opls_146 3 PHE HD1 15 0.115 1.008 + 51 opls_145 3 PHE CD2 16 -0.115 12.011 + 52 opls_146 3 PHE HD2 16 0.115 1.008 + 53 opls_145 3 PHE CE1 17 -0.115 12.011 + 54 opls_146 3 PHE HE1 17 0.115 1.008 + 55 opls_145 3 PHE CE2 18 -0.115 12.011 + 56 opls_146 3 PHE HE2 18 0.115 1.008 + 57 opls_145 3 PHE CZ 19 -0.115 12.011 + 58 opls_146 3 PHE HZ 19 0.115 1.008 + 59 opls_235 3 PHE C 20 0.5 12.011 + 60 opls_236 3 PHE O 20 -0.5 15.9994 ; qtot 2 +; residue 4 GLY rtp GLY q 0.0 + 61 opls_238 4 GLY N 21 -0.5 14.0067 + 62 opls_241 4 GLY H 21 0.3 1.008 + 63 opls_223B 4 GLY CA 21 0.08 12.011 + 64 opls_140 4 GLY HA1 21 0.06 1.008 + 65 opls_140 4 GLY HA2 21 0.06 1.008 + 66 opls_235 4 GLY C 22 0.5 12.011 + 67 opls_236 4 GLY O 22 -0.5 15.9994 ; qtot 2 +; residue 5 ARG rtp ARG q +1.0 + 68 opls_238 5 ARG N 23 -0.5 14.0067 + 69 opls_241 5 ARG H 23 0.3 1.008 + 70 opls_224B 5 ARG CA 23 0.14 12.011 + 71 opls_140 5 ARG HA 23 0.06 1.008 + 72 opls_136 5 ARG CB 24 -0.12 12.011 + 73 opls_140 5 ARG HB1 24 0.06 1.008 + 74 opls_140 5 ARG HB2 24 0.06 1.008 + 75 opls_308 5 ARG CG 25 -0.05 12.011 + 76 opls_140 5 ARG HG1 25 0.06 1.008 + 77 opls_140 5 ARG HG2 25 0.06 1.008 + 78 opls_307 5 ARG CD 26 0.19 12.011 + 79 opls_140 5 ARG HD1 26 0.06 1.008 + 80 opls_140 5 ARG HD2 26 0.06 1.008 + 81 opls_303 5 ARG NE 27 -0.7 14.0067 + 82 opls_304 5 ARG HE 27 0.44 1.008 + 83 opls_302 5 ARG CZ 27 0.64 12.011 + 84 opls_300 5 ARG NH1 28 -0.8 14.0067 + 85 opls_301 5 ARG HH11 28 0.46 1.008 + 86 opls_301 5 ARG HH12 28 0.46 1.008 + 87 opls_300 5 ARG NH2 29 -0.8 14.0067 + 88 opls_301 5 ARG HH21 29 0.46 1.008 + 89 opls_301 5 ARG HH22 29 0.46 1.008 + 90 opls_235 5 ARG C 30 0.5 12.011 + 91 opls_236 5 ARG O 30 -0.5 15.9994 ; qtot 3 +; residue 6 CYS rtp CYS2 q 0.0 + 92 opls_238 6 CYS N 31 -0.5 14.0067 + 93 opls_241 6 CYS H 31 0.3 1.008 + 94 opls_224B 6 CYS CA 31 0.14 12.011 + 95 opls_140 6 CYS HA 31 0.06 1.008 + 96 opls_214 6 CYS CB 32 0.0975 12.011 + 97 opls_140 6 CYS HB1 32 0.06 1.008 + 98 opls_140 6 CYS HB2 32 0.06 1.008 + 99 opls_203 6 CYS SG 32 -0.2175 32.06 + 100 opls_235 6 CYS C 33 0.5 12.011 + 101 opls_236 6 CYS O 33 -0.5 15.9994 ; qtot 3 +; residue 7 GLU rtp GLU q -1.0 + 102 opls_238 7 GLU N 34 -0.5 14.0067 + 103 opls_241 7 GLU H 34 0.3 1.008 + 104 opls_224B 7 GLU CA 34 0.14 12.011 + 105 opls_140 7 GLU HA 34 0.06 1.008 + 106 opls_136 7 GLU CB 35 -0.12 12.011 + 107 opls_140 7 GLU HB1 35 0.06 1.008 + 108 opls_140 7 GLU HB2 35 0.06 1.008 + 109 opls_274 7 GLU CG 36 -0.22 12.011 + 110 opls_140 7 GLU HG1 36 0.06 1.008 + 111 opls_140 7 GLU HG2 36 0.06 1.008 + 112 opls_271 7 GLU CD 37 0.7 12.011 + 113 opls_272 7 GLU OE1 37 -0.8 15.9994 + 114 opls_272 7 GLU OE2 37 -0.8 15.9994 + 115 opls_235 7 GLU C 38 0.5 12.011 + 116 opls_236 7 GLU O 38 -0.5 15.9994 ; qtot 2 +; residue 8 LEU rtp LEU q 0.0 + 117 opls_238 8 LEU N 39 -0.5 14.0067 + 118 opls_241 8 LEU H 39 0.3 1.008 + 119 opls_224B 8 LEU CA 39 0.14 12.011 + 120 opls_140 8 LEU HA 39 0.06 1.008 + 121 opls_136 8 LEU CB 40 -0.12 12.011 + 122 opls_140 8 LEU HB1 40 0.06 1.008 + 123 opls_140 8 LEU HB2 40 0.06 1.008 + 124 opls_137 8 LEU CG 41 -0.06 12.011 + 125 opls_140 8 LEU HG 41 0.06 1.008 + 126 opls_135 8 LEU CD1 42 -0.18 12.011 + 127 opls_140 8 LEU HD11 42 0.06 1.008 + 128 opls_140 8 LEU HD12 42 0.06 1.008 + 129 opls_140 8 LEU HD13 42 0.06 1.008 + 130 opls_135 8 LEU CD2 43 -0.18 12.011 + 131 opls_140 8 LEU HD21 43 0.06 1.008 + 132 opls_140 8 LEU HD22 43 0.06 1.008 + 133 opls_140 8 LEU HD23 43 0.06 1.008 + 134 opls_235 8 LEU C 44 0.5 12.011 + 135 opls_236 8 LEU O 44 -0.5 15.9994 ; qtot 2 +; residue 9 ALA rtp ALA q 0.0 + 136 opls_238 9 ALA N 45 -0.5 14.0067 + 137 opls_241 9 ALA H 45 0.3 1.008 + 138 opls_224B 9 ALA CA 45 0.14 12.011 + 139 opls_140 9 ALA HA 45 0.06 1.008 + 140 opls_135 9 ALA CB 46 -0.18 12.011 + 141 opls_140 9 ALA HB1 46 0.06 1.008 + 142 opls_140 9 ALA HB2 46 0.06 1.008 + 143 opls_140 9 ALA HB3 46 0.06 1.008 + 144 opls_235 9 ALA C 47 0.5 12.011 + 145 opls_236 9 ALA O 47 -0.5 15.9994 ; qtot 2 +; residue 10 ALA rtp ALA q 0.0 + 146 opls_238 10 ALA N 48 -0.5 14.0067 + 147 opls_241 10 ALA H 48 0.3 1.008 + 148 opls_224B 10 ALA CA 48 0.14 12.011 + 149 opls_140 10 ALA HA 48 0.06 1.008 + 150 opls_135 10 ALA CB 49 -0.18 12.011 + 151 opls_140 10 ALA HB1 49 0.06 1.008 + 152 opls_140 10 ALA HB2 49 0.06 1.008 + 153 opls_140 10 ALA HB3 49 0.06 1.008 + 154 opls_235 10 ALA C 50 0.5 12.011 + 155 opls_236 10 ALA O 50 -0.5 15.9994 ; qtot 2 +; residue 11 ALA rtp ALA q 0.0 + 156 opls_238 11 ALA N 51 -0.5 14.0067 + 157 opls_241 11 ALA H 51 0.3 1.008 + 158 opls_224B 11 ALA CA 51 0.14 12.011 + 159 opls_140 11 ALA HA 51 0.06 1.008 + 160 opls_135 11 ALA CB 52 -0.18 12.011 + 161 opls_140 11 ALA HB1 52 0.06 1.008 + 162 opls_140 11 ALA HB2 52 0.06 1.008 + 163 opls_140 11 ALA HB3 52 0.06 1.008 + 164 opls_235 11 ALA C 53 0.5 12.011 + 165 opls_236 11 ALA O 53 -0.5 15.9994 ; qtot 2 +; residue 12 MET rtp MET q 0.0 + 166 opls_238 12 MET N 54 -0.5 14.0067 + 167 opls_241 12 MET H 54 0.3 1.008 + 168 opls_224B 12 MET CA 54 0.14 12.011 + 169 opls_140 12 MET HA 54 0.06 1.008 + 170 opls_136 12 MET CB 55 -0.12 12.011 + 171 opls_140 12 MET HB1 55 0.06 1.008 + 172 opls_140 12 MET HB2 55 0.06 1.008 + 173 opls_210 12 MET CG 56 0.048 12.011 + 174 opls_140 12 MET HG1 56 0.06 1.008 + 175 opls_140 12 MET HG2 56 0.06 1.008 + 176 opls_202 12 MET SD 57 -0.335 32.06 + 177 opls_209 12 MET CE 58 -0.013 12.011 + 178 opls_140 12 MET HE1 58 0.06 1.008 + 179 opls_140 12 MET HE2 58 0.06 1.008 + 180 opls_140 12 MET HE3 58 0.06 1.008 + 181 opls_235 12 MET C 59 0.5 12.011 + 182 opls_236 12 MET O 59 -0.5 15.9994 ; qtot 2 +; residue 13 LYS rtp LYSH q +1.0 + 183 opls_238 13 LYS N 60 -0.5 14.0067 + 184 opls_241 13 LYS H 60 0.3 1.008 + 185 opls_224B 13 LYS CA 60 0.14 12.011 + 186 opls_140 13 LYS HA 60 0.06 1.008 + 187 opls_136 13 LYS CB 61 -0.12 12.011 + 188 opls_140 13 LYS HB1 61 0.06 1.008 + 189 opls_140 13 LYS HB2 61 0.06 1.008 + 190 opls_136 13 LYS CG 62 -0.12 12.011 + 191 opls_140 13 LYS HG1 62 0.06 1.008 + 192 opls_140 13 LYS HG2 62 0.06 1.008 + 193 opls_136 13 LYS CD 63 -0.12 12.011 + 194 opls_140 13 LYS HD1 63 0.06 1.008 + 195 opls_140 13 LYS HD2 63 0.06 1.008 + 196 opls_292 13 LYS CE 64 0.19 12.011 + 197 opls_140 13 LYS HE1 64 0.06 1.008 + 198 opls_140 13 LYS HE2 64 0.06 1.008 + 199 opls_287 13 LYS NZ 65 -0.3 14.0067 + 200 opls_290 13 LYS HZ1 65 0.33 1.008 + 201 opls_290 13 LYS HZ2 65 0.33 1.008 + 202 opls_290 13 LYS HZ3 65 0.33 1.008 + 203 opls_235 13 LYS C 66 0.5 12.011 + 204 opls_236 13 LYS O 66 -0.5 15.9994 ; qtot 3 +; residue 14 ARG rtp ARG q +1.0 + 205 opls_238 14 ARG N 67 -0.5 14.0067 + 206 opls_241 14 ARG H 67 0.3 1.008 + 207 opls_224B 14 ARG CA 67 0.14 12.011 + 208 opls_140 14 ARG HA 67 0.06 1.008 + 209 opls_136 14 ARG CB 68 -0.12 12.011 + 210 opls_140 14 ARG HB1 68 0.06 1.008 + 211 opls_140 14 ARG HB2 68 0.06 1.008 + 212 opls_308 14 ARG CG 69 -0.05 12.011 + 213 opls_140 14 ARG HG1 69 0.06 1.008 + 214 opls_140 14 ARG HG2 69 0.06 1.008 + 215 opls_307 14 ARG CD 70 0.19 12.011 + 216 opls_140 14 ARG HD1 70 0.06 1.008 + 217 opls_140 14 ARG HD2 70 0.06 1.008 + 218 opls_303 14 ARG NE 71 -0.7 14.0067 + 219 opls_304 14 ARG HE 71 0.44 1.008 + 220 opls_302 14 ARG CZ 71 0.64 12.011 + 221 opls_300 14 ARG NH1 72 -0.8 14.0067 + 222 opls_301 14 ARG HH11 72 0.46 1.008 + 223 opls_301 14 ARG HH12 72 0.46 1.008 + 224 opls_300 14 ARG NH2 73 -0.8 14.0067 + 225 opls_301 14 ARG HH21 73 0.46 1.008 + 226 opls_301 14 ARG HH22 73 0.46 1.008 + 227 opls_235 14 ARG C 74 0.5 12.011 + 228 opls_236 14 ARG O 74 -0.5 15.9994 ; qtot 4 +; residue 15 HIS rtp HISE q 0.0 + 229 opls_238 15 HIS N 75 -0.5 14.0067 + 230 opls_241 15 HIS H 75 0.3 1.008 + 231 opls_224B 15 HIS CA 75 0.14 12.011 + 232 opls_140 15 HIS HA 75 0.06 1.008 + 233 opls_505 15 HIS CB 76 -0.005 12.011 + 234 opls_140 15 HIS HB1 76 0.06 1.008 + 235 opls_140 15 HIS HB2 76 0.06 1.008 + 236 opls_507 15 HIS CG 77 -0.015 12.011 + 237 opls_511 15 HIS ND1 77 -0.49 14.0067 + 238 opls_508 15 HIS CD2 78 0.015 12.011 + 239 opls_146 15 HIS HD2 78 0.115 1.008 + 240 opls_506 15 HIS CE1 79 0.295 12.011 + 241 opls_146 15 HIS HE1 79 0.115 1.008 + 242 opls_503 15 HIS NE2 80 -0.57 14.0067 + 243 opls_504 15 HIS HE2 80 0.42 1.008 + 244 opls_235 15 HIS C 81 0.5 12.011 + 245 opls_236 15 HIS O 81 -0.5 15.9994 ; qtot 4 +; residue 16 GLY rtp GLY q 0.0 + 246 opls_238 16 GLY N 82 -0.5 14.0067 + 247 opls_241 16 GLY H 82 0.3 1.008 + 248 opls_223B 16 GLY CA 82 0.08 12.011 + 249 opls_140 16 GLY HA1 82 0.06 1.008 + 250 opls_140 16 GLY HA2 82 0.06 1.008 + 251 opls_235 16 GLY C 83 0.5 12.011 + 252 opls_236 16 GLY O 83 -0.5 15.9994 ; qtot 4 +; residue 17 LEU rtp LEU q 0.0 + 253 opls_238 17 LEU N 84 -0.5 14.0067 + 254 opls_241 17 LEU H 84 0.3 1.008 + 255 opls_224B 17 LEU CA 84 0.14 12.011 + 256 opls_140 17 LEU HA 84 0.06 1.008 + 257 opls_136 17 LEU CB 85 -0.12 12.011 + 258 opls_140 17 LEU HB1 85 0.06 1.008 + 259 opls_140 17 LEU HB2 85 0.06 1.008 + 260 opls_137 17 LEU CG 86 -0.06 12.011 + 261 opls_140 17 LEU HG 86 0.06 1.008 + 262 opls_135 17 LEU CD1 87 -0.18 12.011 + 263 opls_140 17 LEU HD11 87 0.06 1.008 + 264 opls_140 17 LEU HD12 87 0.06 1.008 + 265 opls_140 17 LEU HD13 87 0.06 1.008 + 266 opls_135 17 LEU CD2 88 -0.18 12.011 + 267 opls_140 17 LEU HD21 88 0.06 1.008 + 268 opls_140 17 LEU HD22 88 0.06 1.008 + 269 opls_140 17 LEU HD23 88 0.06 1.008 + 270 opls_235 17 LEU C 89 0.5 12.011 + 271 opls_236 17 LEU O 89 -0.5 15.9994 ; qtot 4 +; residue 18 ASP rtp ASP q -1.0 + 272 opls_238 18 ASP N 90 -0.5 14.0067 + 273 opls_241 18 ASP H 90 0.3 1.008 + 274 opls_224B 18 ASP CA 90 0.14 12.011 + 275 opls_140 18 ASP HA 90 0.06 1.008 + 276 opls_274 18 ASP CB 91 -0.22 12.011 + 277 opls_140 18 ASP HB1 91 0.06 1.008 + 278 opls_140 18 ASP HB2 91 0.06 1.008 + 279 opls_271 18 ASP CG 92 0.7 12.011 + 280 opls_272 18 ASP OD1 92 -0.8 15.9994 + 281 opls_272 18 ASP OD2 92 -0.8 15.9994 + 282 opls_235 18 ASP C 93 0.5 12.011 + 283 opls_236 18 ASP O 93 -0.5 15.9994 ; qtot 3 +; residue 19 ASN rtp ASN q 0.0 + 284 opls_238 19 ASN N 94 -0.5 14.0067 + 285 opls_241 19 ASN H 94 0.3 1.008 + 286 opls_224B 19 ASN CA 95 0.14 12.011 + 287 opls_140 19 ASN HA 95 0.06 1.008 + 288 opls_136 19 ASN CB 96 -0.12 12.011 + 289 opls_140 19 ASN HB1 96 0.06 1.008 + 290 opls_140 19 ASN HB2 96 0.06 1.008 + 291 opls_235 19 ASN CG 97 0.5 12.011 + 292 opls_236 19 ASN OD1 97 -0.5 15.9994 + 293 opls_237 19 ASN ND2 98 -0.76 14.0067 + 294 opls_240 19 ASN HD21 98 0.38 1.008 + 295 opls_240 19 ASN HD22 98 0.38 1.008 + 296 opls_235 19 ASN C 99 0.5 12.011 + 297 opls_236 19 ASN O 99 -0.5 15.9994 ; qtot 3 +; residue 20 TYR rtp TYR q 0.0 + 298 opls_238 20 TYR N 100 -0.5 14.0067 + 299 opls_241 20 TYR H 100 0.3 1.008 + 300 opls_224B 20 TYR CA 100 0.14 12.011 + 301 opls_140 20 TYR HA 100 0.06 1.008 + 302 opls_149 20 TYR CB 101 -0.005 12.011 + 303 opls_140 20 TYR HB1 101 0.06 1.008 + 304 opls_140 20 TYR HB2 101 0.06 1.008 + 305 opls_145 20 TYR CG 101 -0.115 12.011 + 306 opls_145 20 TYR CD1 102 -0.115 12.011 + 307 opls_146 20 TYR HD1 102 0.115 1.008 + 308 opls_145 20 TYR CD2 103 -0.115 12.011 + 309 opls_146 20 TYR HD2 103 0.115 1.008 + 310 opls_145 20 TYR CE1 104 -0.115 12.011 + 311 opls_146 20 TYR HE1 104 0.115 1.008 + 312 opls_145 20 TYR CE2 105 -0.115 12.011 + 313 opls_146 20 TYR HE2 105 0.115 1.008 + 314 opls_166 20 TYR CZ 106 0.15 12.011 + 315 opls_167 20 TYR OH 106 -0.585 15.9994 + 316 opls_168 20 TYR HH 106 0.435 1.008 + 317 opls_235 20 TYR C 107 0.5 12.011 + 318 opls_236 20 TYR O 107 -0.5 15.9994 ; qtot 3 +; residue 21 ARG rtp ARG q +1.0 + 319 opls_238 21 ARG N 108 -0.5 14.0067 + 320 opls_241 21 ARG H 108 0.3 1.008 + 321 opls_224B 21 ARG CA 108 0.14 12.011 + 322 opls_140 21 ARG HA 108 0.06 1.008 + 323 opls_136 21 ARG CB 109 -0.12 12.011 + 324 opls_140 21 ARG HB1 109 0.06 1.008 + 325 opls_140 21 ARG HB2 109 0.06 1.008 + 326 opls_308 21 ARG CG 110 -0.05 12.011 + 327 opls_140 21 ARG HG1 110 0.06 1.008 + 328 opls_140 21 ARG HG2 110 0.06 1.008 + 329 opls_307 21 ARG CD 111 0.19 12.011 + 330 opls_140 21 ARG HD1 111 0.06 1.008 + 331 opls_140 21 ARG HD2 111 0.06 1.008 + 332 opls_303 21 ARG NE 112 -0.7 14.0067 + 333 opls_304 21 ARG HE 112 0.44 1.008 + 334 opls_302 21 ARG CZ 112 0.64 12.011 + 335 opls_300 21 ARG NH1 113 -0.8 14.0067 + 336 opls_301 21 ARG HH11 113 0.46 1.008 + 337 opls_301 21 ARG HH12 113 0.46 1.008 + 338 opls_300 21 ARG NH2 114 -0.8 14.0067 + 339 opls_301 21 ARG HH21 114 0.46 1.008 + 340 opls_301 21 ARG HH22 114 0.46 1.008 + 341 opls_235 21 ARG C 115 0.5 12.011 + 342 opls_236 21 ARG O 115 -0.5 15.9994 ; qtot 4 +; residue 22 GLY rtp GLY q 0.0 + 343 opls_238 22 GLY N 116 -0.5 14.0067 + 344 opls_241 22 GLY H 116 0.3 1.008 + 345 opls_223B 22 GLY CA 116 0.08 12.011 + 346 opls_140 22 GLY HA1 116 0.06 1.008 + 347 opls_140 22 GLY HA2 116 0.06 1.008 + 348 opls_235 22 GLY C 117 0.5 12.011 + 349 opls_236 22 GLY O 117 -0.5 15.9994 ; qtot 4 +; residue 23 TYR rtp TYR q 0.0 + 350 opls_238 23 TYR N 118 -0.5 14.0067 + 351 opls_241 23 TYR H 118 0.3 1.008 + 352 opls_224B 23 TYR CA 118 0.14 12.011 + 353 opls_140 23 TYR HA 118 0.06 1.008 + 354 opls_149 23 TYR CB 119 -0.005 12.011 + 355 opls_140 23 TYR HB1 119 0.06 1.008 + 356 opls_140 23 TYR HB2 119 0.06 1.008 + 357 opls_145 23 TYR CG 119 -0.115 12.011 + 358 opls_145 23 TYR CD1 120 -0.115 12.011 + 359 opls_146 23 TYR HD1 120 0.115 1.008 + 360 opls_145 23 TYR CD2 121 -0.115 12.011 + 361 opls_146 23 TYR HD2 121 0.115 1.008 + 362 opls_145 23 TYR CE1 122 -0.115 12.011 + 363 opls_146 23 TYR HE1 122 0.115 1.008 + 364 opls_145 23 TYR CE2 123 -0.115 12.011 + 365 opls_146 23 TYR HE2 123 0.115 1.008 + 366 opls_166 23 TYR CZ 124 0.15 12.011 + 367 opls_167 23 TYR OH 124 -0.585 15.9994 + 368 opls_168 23 TYR HH 124 0.435 1.008 + 369 opls_235 23 TYR C 125 0.5 12.011 + 370 opls_236 23 TYR O 125 -0.5 15.9994 ; qtot 4 +; residue 24 SER rtp SER q 0.0 + 371 opls_238 24 SER N 126 -0.5 14.0067 + 372 opls_241 24 SER H 126 0.3 1.008 + 373 opls_224B 24 SER CA 126 0.14 12.011 + 374 opls_140 24 SER HA 126 0.06 1.008 + 375 opls_157 24 SER CB 127 0.145 12.011 + 376 opls_140 24 SER HB1 127 0.06 1.008 + 377 opls_140 24 SER HB2 127 0.06 1.008 + 378 opls_154 24 SER OG 128 -0.683 15.9994 + 379 opls_155 24 SER HG 128 0.418 1.008 + 380 opls_235 24 SER C 129 0.5 12.011 + 381 opls_236 24 SER O 129 -0.5 15.9994 ; qtot 4 +; residue 25 LEU rtp LEU q 0.0 + 382 opls_238 25 LEU N 130 -0.5 14.0067 + 383 opls_241 25 LEU H 130 0.3 1.008 + 384 opls_224B 25 LEU CA 130 0.14 12.011 + 385 opls_140 25 LEU HA 130 0.06 1.008 + 386 opls_136 25 LEU CB 131 -0.12 12.011 + 387 opls_140 25 LEU HB1 131 0.06 1.008 + 388 opls_140 25 LEU HB2 131 0.06 1.008 + 389 opls_137 25 LEU CG 132 -0.06 12.011 + 390 opls_140 25 LEU HG 132 0.06 1.008 + 391 opls_135 25 LEU CD1 133 -0.18 12.011 + 392 opls_140 25 LEU HD11 133 0.06 1.008 + 393 opls_140 25 LEU HD12 133 0.06 1.008 + 394 opls_140 25 LEU HD13 133 0.06 1.008 + 395 opls_135 25 LEU CD2 134 -0.18 12.011 + 396 opls_140 25 LEU HD21 134 0.06 1.008 + 397 opls_140 25 LEU HD22 134 0.06 1.008 + 398 opls_140 25 LEU HD23 134 0.06 1.008 + 399 opls_235 25 LEU C 135 0.5 12.011 + 400 opls_236 25 LEU O 135 -0.5 15.9994 ; qtot 4 +; residue 26 GLY rtp GLY q 0.0 + 401 opls_238 26 GLY N 136 -0.5 14.0067 + 402 opls_241 26 GLY H 136 0.3 1.008 + 403 opls_223B 26 GLY CA 136 0.08 12.011 + 404 opls_140 26 GLY HA1 136 0.06 1.008 + 405 opls_140 26 GLY HA2 136 0.06 1.008 + 406 opls_235 26 GLY C 137 0.5 12.011 + 407 opls_236 26 GLY O 137 -0.5 15.9994 ; qtot 4 +; residue 27 ASN rtp ASN q 0.0 + 408 opls_238 27 ASN N 138 -0.5 14.0067 + 409 opls_241 27 ASN H 138 0.3 1.008 + 410 opls_224B 27 ASN CA 139 0.14 12.011 + 411 opls_140 27 ASN HA 139 0.06 1.008 + 412 opls_136 27 ASN CB 140 -0.12 12.011 + 413 opls_140 27 ASN HB1 140 0.06 1.008 + 414 opls_140 27 ASN HB2 140 0.06 1.008 + 415 opls_235 27 ASN CG 141 0.5 12.011 + 416 opls_236 27 ASN OD1 141 -0.5 15.9994 + 417 opls_237 27 ASN ND2 142 -0.76 14.0067 + 418 opls_240 27 ASN HD21 142 0.38 1.008 + 419 opls_240 27 ASN HD22 142 0.38 1.008 + 420 opls_235 27 ASN C 143 0.5 12.011 + 421 opls_236 27 ASN O 143 -0.5 15.9994 ; qtot 4 +; residue 28 TRP rtp TRP q 0.0 + 422 opls_238 28 TRP N 144 -0.5 14.0067 + 423 opls_241 28 TRP H 144 0.3 1.008 + 424 opls_224B 28 TRP CA 144 0.14 12.011 + 425 opls_140 28 TRP HA 144 0.06 1.008 + 426 opls_136 28 TRP CB 145 -0.12 12.011 + 427 opls_140 28 TRP HB1 145 0.06 1.008 + 428 opls_140 28 TRP HB2 145 0.06 1.008 + 429 opls_500 28 TRP CG 146 0.075 12.011 + 430 opls_514 28 TRP CD1 147 -0.115 12.011 + 431 opls_146 28 TRP HD1 147 0.115 1.008 + 432 opls_501 28 TRP CD2 148 -0.055 12.011 + 433 opls_503 28 TRP NE1 149 -0.57 14.0067 + 434 opls_504 28 TRP HE1 149 0.42 1.008 + 435 opls_502 28 TRP CE2 149 0.13 12.011 + 436 opls_145 28 TRP CE3 150 -0.115 12.011 + 437 opls_146 28 TRP HE3 150 0.115 1.008 + 438 opls_145 28 TRP CZ2 151 -0.115 12.011 + 439 opls_146 28 TRP HZ2 151 0.115 1.008 + 440 opls_145 28 TRP CZ3 152 -0.115 12.011 + 441 opls_146 28 TRP HZ3 152 0.115 1.008 + 442 opls_145 28 TRP CH2 153 -0.115 12.011 + 443 opls_146 28 TRP HH2 153 0.115 1.008 + 444 opls_235 28 TRP C 154 0.5 12.011 + 445 opls_236 28 TRP O 154 -0.5 15.9994 ; qtot 4 +; residue 29 VAL rtp VAL q 0.0 + 446 opls_238 29 VAL N 155 -0.5 14.0067 + 447 opls_241 29 VAL H 155 0.3 1.008 + 448 opls_224B 29 VAL CA 155 0.14 12.011 + 449 opls_140 29 VAL HA 155 0.06 1.008 + 450 opls_137 29 VAL CB 156 -0.06 12.011 + 451 opls_140 29 VAL HB 156 0.06 1.008 + 452 opls_135 29 VAL CG1 157 -0.18 12.011 + 453 opls_140 29 VAL HG11 157 0.06 1.008 + 454 opls_140 29 VAL HG12 157 0.06 1.008 + 455 opls_140 29 VAL HG13 157 0.06 1.008 + 456 opls_135 29 VAL CG2 158 -0.18 12.011 + 457 opls_140 29 VAL HG21 158 0.06 1.008 + 458 opls_140 29 VAL HG22 158 0.06 1.008 + 459 opls_140 29 VAL HG23 158 0.06 1.008 + 460 opls_235 29 VAL C 159 0.5 12.011 + 461 opls_236 29 VAL O 159 -0.5 15.9994 ; qtot 4 +; residue 30 CYS rtp CYS2 q 0.0 + 462 opls_238 30 CYS N 160 -0.5 14.0067 + 463 opls_241 30 CYS H 160 0.3 1.008 + 464 opls_224B 30 CYS CA 160 0.14 12.011 + 465 opls_140 30 CYS HA 160 0.06 1.008 + 466 opls_214 30 CYS CB 161 0.0975 12.011 + 467 opls_140 30 CYS HB1 161 0.06 1.008 + 468 opls_140 30 CYS HB2 161 0.06 1.008 + 469 opls_203 30 CYS SG 161 -0.2175 32.06 + 470 opls_235 30 CYS C 162 0.5 12.011 + 471 opls_236 30 CYS O 162 -0.5 15.9994 ; qtot 4 +; residue 31 ALA rtp ALA q 0.0 + 472 opls_238 31 ALA N 163 -0.5 14.0067 + 473 opls_241 31 ALA H 163 0.3 1.008 + 474 opls_224B 31 ALA CA 163 0.14 12.011 + 475 opls_140 31 ALA HA 163 0.06 1.008 + 476 opls_135 31 ALA CB 164 -0.18 12.011 + 477 opls_140 31 ALA HB1 164 0.06 1.008 + 478 opls_140 31 ALA HB2 164 0.06 1.008 + 479 opls_140 31 ALA HB3 164 0.06 1.008 + 480 opls_235 31 ALA C 165 0.5 12.011 + 481 opls_236 31 ALA O 165 -0.5 15.9994 ; qtot 4 +; residue 32 ALA rtp ALA q 0.0 + 482 opls_238 32 ALA N 166 -0.5 14.0067 + 483 opls_241 32 ALA H 166 0.3 1.008 + 484 opls_224B 32 ALA CA 166 0.14 12.011 + 485 opls_140 32 ALA HA 166 0.06 1.008 + 486 opls_135 32 ALA CB 167 -0.18 12.011 + 487 opls_140 32 ALA HB1 167 0.06 1.008 + 488 opls_140 32 ALA HB2 167 0.06 1.008 + 489 opls_140 32 ALA HB3 167 0.06 1.008 + 490 opls_235 32 ALA C 168 0.5 12.011 + 491 opls_236 32 ALA O 168 -0.5 15.9994 ; qtot 4 +; residue 33 LYS rtp LYSH q +1.0 + 492 opls_238 33 LYS N 169 -0.5 14.0067 + 493 opls_241 33 LYS H 169 0.3 1.008 + 494 opls_224B 33 LYS CA 169 0.14 12.011 + 495 opls_140 33 LYS HA 169 0.06 1.008 + 496 opls_136 33 LYS CB 170 -0.12 12.011 + 497 opls_140 33 LYS HB1 170 0.06 1.008 + 498 opls_140 33 LYS HB2 170 0.06 1.008 + 499 opls_136 33 LYS CG 171 -0.12 12.011 + 500 opls_140 33 LYS HG1 171 0.06 1.008 + 501 opls_140 33 LYS HG2 171 0.06 1.008 + 502 opls_136 33 LYS CD 172 -0.12 12.011 + 503 opls_140 33 LYS HD1 172 0.06 1.008 + 504 opls_140 33 LYS HD2 172 0.06 1.008 + 505 opls_292 33 LYS CE 173 0.19 12.011 + 506 opls_140 33 LYS HE1 173 0.06 1.008 + 507 opls_140 33 LYS HE2 173 0.06 1.008 + 508 opls_287 33 LYS NZ 174 -0.3 14.0067 + 509 opls_290 33 LYS HZ1 174 0.33 1.008 + 510 opls_290 33 LYS HZ2 174 0.33 1.008 + 511 opls_290 33 LYS HZ3 174 0.33 1.008 + 512 opls_235 33 LYS C 175 0.5 12.011 + 513 opls_236 33 LYS O 175 -0.5 15.9994 ; qtot 5 +; residue 34 PHE rtp PHE q 0.0 + 514 opls_238 34 PHE N 176 -0.5 14.0067 + 515 opls_241 34 PHE H 176 0.3 1.008 + 516 opls_224B 34 PHE CA 176 0.14 12.011 + 517 opls_140 34 PHE HA 176 0.06 1.008 + 518 opls_149 34 PHE CB 177 -0.005 12.011 + 519 opls_140 34 PHE HB1 177 0.06 1.008 + 520 opls_140 34 PHE HB2 177 0.06 1.008 + 521 opls_145 34 PHE CG 177 -0.115 12.011 + 522 opls_145 34 PHE CD1 178 -0.115 12.011 + 523 opls_146 34 PHE HD1 178 0.115 1.008 + 524 opls_145 34 PHE CD2 179 -0.115 12.011 + 525 opls_146 34 PHE HD2 179 0.115 1.008 + 526 opls_145 34 PHE CE1 180 -0.115 12.011 + 527 opls_146 34 PHE HE1 180 0.115 1.008 + 528 opls_145 34 PHE CE2 181 -0.115 12.011 + 529 opls_146 34 PHE HE2 181 0.115 1.008 + 530 opls_145 34 PHE CZ 182 -0.115 12.011 + 531 opls_146 34 PHE HZ 182 0.115 1.008 + 532 opls_235 34 PHE C 183 0.5 12.011 + 533 opls_236 34 PHE O 183 -0.5 15.9994 ; qtot 5 +; residue 35 GLU rtp GLU q -1.0 + 534 opls_238 35 GLU N 184 -0.5 14.0067 + 535 opls_241 35 GLU H 184 0.3 1.008 + 536 opls_224B 35 GLU CA 184 0.14 12.011 + 537 opls_140 35 GLU HA 184 0.06 1.008 + 538 opls_136 35 GLU CB 185 -0.12 12.011 + 539 opls_140 35 GLU HB1 185 0.06 1.008 + 540 opls_140 35 GLU HB2 185 0.06 1.008 + 541 opls_274 35 GLU CG 186 -0.22 12.011 + 542 opls_140 35 GLU HG1 186 0.06 1.008 + 543 opls_140 35 GLU HG2 186 0.06 1.008 + 544 opls_271 35 GLU CD 187 0.7 12.011 + 545 opls_272 35 GLU OE1 187 -0.8 15.9994 + 546 opls_272 35 GLU OE2 187 -0.8 15.9994 + 547 opls_235 35 GLU C 188 0.5 12.011 + 548 opls_236 35 GLU O 188 -0.5 15.9994 ; qtot 4 +; residue 36 SER rtp SER q 0.0 + 549 opls_238 36 SER N 189 -0.5 14.0067 + 550 opls_241 36 SER H 189 0.3 1.008 + 551 opls_224B 36 SER CA 189 0.14 12.011 + 552 opls_140 36 SER HA 189 0.06 1.008 + 553 opls_157 36 SER CB 190 0.145 12.011 + 554 opls_140 36 SER HB1 190 0.06 1.008 + 555 opls_140 36 SER HB2 190 0.06 1.008 + 556 opls_154 36 SER OG 191 -0.683 15.9994 + 557 opls_155 36 SER HG 191 0.418 1.008 + 558 opls_235 36 SER C 192 0.5 12.011 + 559 opls_236 36 SER O 192 -0.5 15.9994 ; qtot 4 +; residue 37 ASN rtp ASN q 0.0 + 560 opls_238 37 ASN N 193 -0.5 14.0067 + 561 opls_241 37 ASN H 193 0.3 1.008 + 562 opls_224B 37 ASN CA 194 0.14 12.011 + 563 opls_140 37 ASN HA 194 0.06 1.008 + 564 opls_136 37 ASN CB 195 -0.12 12.011 + 565 opls_140 37 ASN HB1 195 0.06 1.008 + 566 opls_140 37 ASN HB2 195 0.06 1.008 + 567 opls_235 37 ASN CG 196 0.5 12.011 + 568 opls_236 37 ASN OD1 196 -0.5 15.9994 + 569 opls_237 37 ASN ND2 197 -0.76 14.0067 + 570 opls_240 37 ASN HD21 197 0.38 1.008 + 571 opls_240 37 ASN HD22 197 0.38 1.008 + 572 opls_235 37 ASN C 198 0.5 12.011 + 573 opls_236 37 ASN O 198 -0.5 15.9994 ; qtot 4 +; residue 38 PHE rtp PHE q 0.0 + 574 opls_238 38 PHE N 199 -0.5 14.0067 + 575 opls_241 38 PHE H 199 0.3 1.008 + 576 opls_224B 38 PHE CA 199 0.14 12.011 + 577 opls_140 38 PHE HA 199 0.06 1.008 + 578 opls_149 38 PHE CB 200 -0.005 12.011 + 579 opls_140 38 PHE HB1 200 0.06 1.008 + 580 opls_140 38 PHE HB2 200 0.06 1.008 + 581 opls_145 38 PHE CG 200 -0.115 12.011 + 582 opls_145 38 PHE CD1 201 -0.115 12.011 + 583 opls_146 38 PHE HD1 201 0.115 1.008 + 584 opls_145 38 PHE CD2 202 -0.115 12.011 + 585 opls_146 38 PHE HD2 202 0.115 1.008 + 586 opls_145 38 PHE CE1 203 -0.115 12.011 + 587 opls_146 38 PHE HE1 203 0.115 1.008 + 588 opls_145 38 PHE CE2 204 -0.115 12.011 + 589 opls_146 38 PHE HE2 204 0.115 1.008 + 590 opls_145 38 PHE CZ 205 -0.115 12.011 + 591 opls_146 38 PHE HZ 205 0.115 1.008 + 592 opls_235 38 PHE C 206 0.5 12.011 + 593 opls_236 38 PHE O 206 -0.5 15.9994 ; qtot 4 +; residue 39 ASN rtp ASN q 0.0 + 594 opls_238 39 ASN N 207 -0.5 14.0067 + 595 opls_241 39 ASN H 207 0.3 1.008 + 596 opls_224B 39 ASN CA 208 0.14 12.011 + 597 opls_140 39 ASN HA 208 0.06 1.008 + 598 opls_136 39 ASN CB 209 -0.12 12.011 + 599 opls_140 39 ASN HB1 209 0.06 1.008 + 600 opls_140 39 ASN HB2 209 0.06 1.008 + 601 opls_235 39 ASN CG 210 0.5 12.011 + 602 opls_236 39 ASN OD1 210 -0.5 15.9994 + 603 opls_237 39 ASN ND2 211 -0.76 14.0067 + 604 opls_240 39 ASN HD21 211 0.38 1.008 + 605 opls_240 39 ASN HD22 211 0.38 1.008 + 606 opls_235 39 ASN C 212 0.5 12.011 + 607 opls_236 39 ASN O 212 -0.5 15.9994 ; qtot 4 +; residue 40 THR rtp THR q 0.0 + 608 opls_238 40 THR N 213 -0.5 14.0067 + 609 opls_241 40 THR H 213 0.3 1.008 + 610 opls_224B 40 THR CA 213 0.14 12.011 + 611 opls_140 40 THR HA 213 0.06 1.008 + 612 opls_158 40 THR CB 214 0.205 12.011 + 613 opls_140 40 THR HB 214 0.06 1.008 + 614 opls_154 40 THR OG1 214 -0.683 15.9994 + 615 opls_155 40 THR HG1 214 0.418 1.008 + 616 opls_135 40 THR CG2 215 -0.18 12.011 + 617 opls_140 40 THR HG21 215 0.06 1.008 + 618 opls_140 40 THR HG22 215 0.06 1.008 + 619 opls_140 40 THR HG23 215 0.06 1.008 + 620 opls_235 40 THR C 216 0.5 12.011 + 621 opls_236 40 THR O 216 -0.5 15.9994 ; qtot 4 +; residue 41 GLN rtp GLN q 0.0 + 622 opls_238 41 GLN N 217 -0.5 14.0067 + 623 opls_241 41 GLN H 217 0.3 1.008 + 624 opls_224B 41 GLN CA 218 0.14 12.011 + 625 opls_140 41 GLN HA 218 0.06 1.008 + 626 opls_136 41 GLN CB 219 -0.12 12.011 + 627 opls_140 41 GLN HB1 219 0.06 1.008 + 628 opls_140 41 GLN HB2 219 0.06 1.008 + 629 opls_136 41 GLN CG 220 -0.12 12.011 + 630 opls_140 41 GLN HG1 220 0.06 1.008 + 631 opls_140 41 GLN HG2 220 0.06 1.008 + 632 opls_235 41 GLN CD 221 0.5 12.011 + 633 opls_236 41 GLN OE1 221 -0.5 15.9994 + 634 opls_237 41 GLN NE2 222 -0.76 14.0067 + 635 opls_240 41 GLN HE21 222 0.38 1.008 + 636 opls_240 41 GLN HE22 222 0.38 1.008 + 637 opls_235 41 GLN C 223 0.5 12.011 + 638 opls_236 41 GLN O 223 -0.5 15.9994 ; qtot 4 +; residue 42 ALA rtp ALA q 0.0 + 639 opls_238 42 ALA N 224 -0.5 14.0067 + 640 opls_241 42 ALA H 224 0.3 1.008 + 641 opls_224B 42 ALA CA 224 0.14 12.011 + 642 opls_140 42 ALA HA 224 0.06 1.008 + 643 opls_135 42 ALA CB 225 -0.18 12.011 + 644 opls_140 42 ALA HB1 225 0.06 1.008 + 645 opls_140 42 ALA HB2 225 0.06 1.008 + 646 opls_140 42 ALA HB3 225 0.06 1.008 + 647 opls_235 42 ALA C 226 0.5 12.011 + 648 opls_236 42 ALA O 226 -0.5 15.9994 ; qtot 4 +; residue 43 THR rtp THR q 0.0 + 649 opls_238 43 THR N 227 -0.5 14.0067 + 650 opls_241 43 THR H 227 0.3 1.008 + 651 opls_224B 43 THR CA 227 0.14 12.011 + 652 opls_140 43 THR HA 227 0.06 1.008 + 653 opls_158 43 THR CB 228 0.205 12.011 + 654 opls_140 43 THR HB 228 0.06 1.008 + 655 opls_154 43 THR OG1 228 -0.683 15.9994 + 656 opls_155 43 THR HG1 228 0.418 1.008 + 657 opls_135 43 THR CG2 229 -0.18 12.011 + 658 opls_140 43 THR HG21 229 0.06 1.008 + 659 opls_140 43 THR HG22 229 0.06 1.008 + 660 opls_140 43 THR HG23 229 0.06 1.008 + 661 opls_235 43 THR C 230 0.5 12.011 + 662 opls_236 43 THR O 230 -0.5 15.9994 ; qtot 4 +; residue 44 ASN rtp ASN q 0.0 + 663 opls_238 44 ASN N 231 -0.5 14.0067 + 664 opls_241 44 ASN H 231 0.3 1.008 + 665 opls_224B 44 ASN CA 232 0.14 12.011 + 666 opls_140 44 ASN HA 232 0.06 1.008 + 667 opls_136 44 ASN CB 233 -0.12 12.011 + 668 opls_140 44 ASN HB1 233 0.06 1.008 + 669 opls_140 44 ASN HB2 233 0.06 1.008 + 670 opls_235 44 ASN CG 234 0.5 12.011 + 671 opls_236 44 ASN OD1 234 -0.5 15.9994 + 672 opls_237 44 ASN ND2 235 -0.76 14.0067 + 673 opls_240 44 ASN HD21 235 0.38 1.008 + 674 opls_240 44 ASN HD22 235 0.38 1.008 + 675 opls_235 44 ASN C 236 0.5 12.011 + 676 opls_236 44 ASN O 236 -0.5 15.9994 ; qtot 4 +; residue 45 ARG rtp ARG q +1.0 + 677 opls_238 45 ARG N 237 -0.5 14.0067 + 678 opls_241 45 ARG H 237 0.3 1.008 + 679 opls_224B 45 ARG CA 237 0.14 12.011 + 680 opls_140 45 ARG HA 237 0.06 1.008 + 681 opls_136 45 ARG CB 238 -0.12 12.011 + 682 opls_140 45 ARG HB1 238 0.06 1.008 + 683 opls_140 45 ARG HB2 238 0.06 1.008 + 684 opls_308 45 ARG CG 239 -0.05 12.011 + 685 opls_140 45 ARG HG1 239 0.06 1.008 + 686 opls_140 45 ARG HG2 239 0.06 1.008 + 687 opls_307 45 ARG CD 240 0.19 12.011 + 688 opls_140 45 ARG HD1 240 0.06 1.008 + 689 opls_140 45 ARG HD2 240 0.06 1.008 + 690 opls_303 45 ARG NE 241 -0.7 14.0067 + 691 opls_304 45 ARG HE 241 0.44 1.008 + 692 opls_302 45 ARG CZ 241 0.64 12.011 + 693 opls_300 45 ARG NH1 242 -0.8 14.0067 + 694 opls_301 45 ARG HH11 242 0.46 1.008 + 695 opls_301 45 ARG HH12 242 0.46 1.008 + 696 opls_300 45 ARG NH2 243 -0.8 14.0067 + 697 opls_301 45 ARG HH21 243 0.46 1.008 + 698 opls_301 45 ARG HH22 243 0.46 1.008 + 699 opls_235 45 ARG C 244 0.5 12.011 + 700 opls_236 45 ARG O 244 -0.5 15.9994 ; qtot 5 +; residue 46 ASN rtp ASN q 0.0 + 701 opls_238 46 ASN N 245 -0.5 14.0067 + 702 opls_241 46 ASN H 245 0.3 1.008 + 703 opls_224B 46 ASN CA 246 0.14 12.011 + 704 opls_140 46 ASN HA 246 0.06 1.008 + 705 opls_136 46 ASN CB 247 -0.12 12.011 + 706 opls_140 46 ASN HB1 247 0.06 1.008 + 707 opls_140 46 ASN HB2 247 0.06 1.008 + 708 opls_235 46 ASN CG 248 0.5 12.011 + 709 opls_236 46 ASN OD1 248 -0.5 15.9994 + 710 opls_237 46 ASN ND2 249 -0.76 14.0067 + 711 opls_240 46 ASN HD21 249 0.38 1.008 + 712 opls_240 46 ASN HD22 249 0.38 1.008 + 713 opls_235 46 ASN C 250 0.5 12.011 + 714 opls_236 46 ASN O 250 -0.5 15.9994 ; qtot 5 +; residue 47 THR rtp THR q 0.0 + 715 opls_238 47 THR N 251 -0.5 14.0067 + 716 opls_241 47 THR H 251 0.3 1.008 + 717 opls_224B 47 THR CA 251 0.14 12.011 + 718 opls_140 47 THR HA 251 0.06 1.008 + 719 opls_158 47 THR CB 252 0.205 12.011 + 720 opls_140 47 THR HB 252 0.06 1.008 + 721 opls_154 47 THR OG1 252 -0.683 15.9994 + 722 opls_155 47 THR HG1 252 0.418 1.008 + 723 opls_135 47 THR CG2 253 -0.18 12.011 + 724 opls_140 47 THR HG21 253 0.06 1.008 + 725 opls_140 47 THR HG22 253 0.06 1.008 + 726 opls_140 47 THR HG23 253 0.06 1.008 + 727 opls_235 47 THR C 254 0.5 12.011 + 728 opls_236 47 THR O 254 -0.5 15.9994 ; qtot 5 +; residue 48 ASP rtp ASP q -1.0 + 729 opls_238 48 ASP N 255 -0.5 14.0067 + 730 opls_241 48 ASP H 255 0.3 1.008 + 731 opls_224B 48 ASP CA 255 0.14 12.011 + 732 opls_140 48 ASP HA 255 0.06 1.008 + 733 opls_274 48 ASP CB 256 -0.22 12.011 + 734 opls_140 48 ASP HB1 256 0.06 1.008 + 735 opls_140 48 ASP HB2 256 0.06 1.008 + 736 opls_271 48 ASP CG 257 0.7 12.011 + 737 opls_272 48 ASP OD1 257 -0.8 15.9994 + 738 opls_272 48 ASP OD2 257 -0.8 15.9994 + 739 opls_235 48 ASP C 258 0.5 12.011 + 740 opls_236 48 ASP O 258 -0.5 15.9994 ; qtot 4 +; residue 49 GLY rtp GLY q 0.0 + 741 opls_238 49 GLY N 259 -0.5 14.0067 + 742 opls_241 49 GLY H 259 0.3 1.008 + 743 opls_223B 49 GLY CA 259 0.08 12.011 + 744 opls_140 49 GLY HA1 259 0.06 1.008 + 745 opls_140 49 GLY HA2 259 0.06 1.008 + 746 opls_235 49 GLY C 260 0.5 12.011 + 747 opls_236 49 GLY O 260 -0.5 15.9994 ; qtot 4 +; residue 50 SER rtp SER q 0.0 + 748 opls_238 50 SER N 261 -0.5 14.0067 + 749 opls_241 50 SER H 261 0.3 1.008 + 750 opls_224B 50 SER CA 261 0.14 12.011 + 751 opls_140 50 SER HA 261 0.06 1.008 + 752 opls_157 50 SER CB 262 0.145 12.011 + 753 opls_140 50 SER HB1 262 0.06 1.008 + 754 opls_140 50 SER HB2 262 0.06 1.008 + 755 opls_154 50 SER OG 263 -0.683 15.9994 + 756 opls_155 50 SER HG 263 0.418 1.008 + 757 opls_235 50 SER C 264 0.5 12.011 + 758 opls_236 50 SER O 264 -0.5 15.9994 ; qtot 4 +; residue 51 THR rtp THR q 0.0 + 759 opls_238 51 THR N 265 -0.5 14.0067 + 760 opls_241 51 THR H 265 0.3 1.008 + 761 opls_224B 51 THR CA 265 0.14 12.011 + 762 opls_140 51 THR HA 265 0.06 1.008 + 763 opls_158 51 THR CB 266 0.205 12.011 + 764 opls_140 51 THR HB 266 0.06 1.008 + 765 opls_154 51 THR OG1 266 -0.683 15.9994 + 766 opls_155 51 THR HG1 266 0.418 1.008 + 767 opls_135 51 THR CG2 267 -0.18 12.011 + 768 opls_140 51 THR HG21 267 0.06 1.008 + 769 opls_140 51 THR HG22 267 0.06 1.008 + 770 opls_140 51 THR HG23 267 0.06 1.008 + 771 opls_235 51 THR C 268 0.5 12.011 + 772 opls_236 51 THR O 268 -0.5 15.9994 ; qtot 4 +; residue 52 ASP rtp ASP q -1.0 + 773 opls_238 52 ASP N 269 -0.5 14.0067 + 774 opls_241 52 ASP H 269 0.3 1.008 + 775 opls_224B 52 ASP CA 269 0.14 12.011 + 776 opls_140 52 ASP HA 269 0.06 1.008 + 777 opls_274 52 ASP CB 270 -0.22 12.011 + 778 opls_140 52 ASP HB1 270 0.06 1.008 + 779 opls_140 52 ASP HB2 270 0.06 1.008 + 780 opls_271 52 ASP CG 271 0.7 12.011 + 781 opls_272 52 ASP OD1 271 -0.8 15.9994 + 782 opls_272 52 ASP OD2 271 -0.8 15.9994 + 783 opls_235 52 ASP C 272 0.5 12.011 + 784 opls_236 52 ASP O 272 -0.5 15.9994 ; qtot 3 +; residue 53 TYR rtp TYR q 0.0 + 785 opls_238 53 TYR N 273 -0.5 14.0067 + 786 opls_241 53 TYR H 273 0.3 1.008 + 787 opls_224B 53 TYR CA 273 0.14 12.011 + 788 opls_140 53 TYR HA 273 0.06 1.008 + 789 opls_149 53 TYR CB 274 -0.005 12.011 + 790 opls_140 53 TYR HB1 274 0.06 1.008 + 791 opls_140 53 TYR HB2 274 0.06 1.008 + 792 opls_145 53 TYR CG 274 -0.115 12.011 + 793 opls_145 53 TYR CD1 275 -0.115 12.011 + 794 opls_146 53 TYR HD1 275 0.115 1.008 + 795 opls_145 53 TYR CD2 276 -0.115 12.011 + 796 opls_146 53 TYR HD2 276 0.115 1.008 + 797 opls_145 53 TYR CE1 277 -0.115 12.011 + 798 opls_146 53 TYR HE1 277 0.115 1.008 + 799 opls_145 53 TYR CE2 278 -0.115 12.011 + 800 opls_146 53 TYR HE2 278 0.115 1.008 + 801 opls_166 53 TYR CZ 279 0.15 12.011 + 802 opls_167 53 TYR OH 279 -0.585 15.9994 + 803 opls_168 53 TYR HH 279 0.435 1.008 + 804 opls_235 53 TYR C 280 0.5 12.011 + 805 opls_236 53 TYR O 280 -0.5 15.9994 ; qtot 3 +; residue 54 GLY rtp GLY q 0.0 + 806 opls_238 54 GLY N 281 -0.5 14.0067 + 807 opls_241 54 GLY H 281 0.3 1.008 + 808 opls_223B 54 GLY CA 281 0.08 12.011 + 809 opls_140 54 GLY HA1 281 0.06 1.008 + 810 opls_140 54 GLY HA2 281 0.06 1.008 + 811 opls_235 54 GLY C 282 0.5 12.011 + 812 opls_236 54 GLY O 282 -0.5 15.9994 ; qtot 3 +; residue 55 ILE rtp ILE q 0.0 + 813 opls_238 55 ILE N 283 -0.5 14.0067 + 814 opls_241 55 ILE H 283 0.3 1.008 + 815 opls_224B 55 ILE CA 283 0.14 12.011 + 816 opls_140 55 ILE HA 283 0.06 1.008 + 817 opls_137 55 ILE CB 284 -0.06 12.011 + 818 opls_140 55 ILE HB 284 0.06 1.008 + 819 opls_136 55 ILE CG1 285 -0.12 12.011 + 820 opls_140 55 ILE HG11 285 0.06 1.008 + 821 opls_140 55 ILE HG12 285 0.06 1.008 + 822 opls_135 55 ILE CG2 286 -0.18 12.011 + 823 opls_140 55 ILE HG21 286 0.06 1.008 + 824 opls_140 55 ILE HG22 286 0.06 1.008 + 825 opls_140 55 ILE HG23 286 0.06 1.008 + 826 opls_135 55 ILE CD 287 -0.18 12.011 + 827 opls_140 55 ILE HD1 287 0.06 1.008 + 828 opls_140 55 ILE HD2 287 0.06 1.008 + 829 opls_140 55 ILE HD3 287 0.06 1.008 + 830 opls_235 55 ILE C 288 0.5 12.011 + 831 opls_236 55 ILE O 288 -0.5 15.9994 ; qtot 3 +; residue 56 LEU rtp LEU q 0.0 + 832 opls_238 56 LEU N 289 -0.5 14.0067 + 833 opls_241 56 LEU H 289 0.3 1.008 + 834 opls_224B 56 LEU CA 289 0.14 12.011 + 835 opls_140 56 LEU HA 289 0.06 1.008 + 836 opls_136 56 LEU CB 290 -0.12 12.011 + 837 opls_140 56 LEU HB1 290 0.06 1.008 + 838 opls_140 56 LEU HB2 290 0.06 1.008 + 839 opls_137 56 LEU CG 291 -0.06 12.011 + 840 opls_140 56 LEU HG 291 0.06 1.008 + 841 opls_135 56 LEU CD1 292 -0.18 12.011 + 842 opls_140 56 LEU HD11 292 0.06 1.008 + 843 opls_140 56 LEU HD12 292 0.06 1.008 + 844 opls_140 56 LEU HD13 292 0.06 1.008 + 845 opls_135 56 LEU CD2 293 -0.18 12.011 + 846 opls_140 56 LEU HD21 293 0.06 1.008 + 847 opls_140 56 LEU HD22 293 0.06 1.008 + 848 opls_140 56 LEU HD23 293 0.06 1.008 + 849 opls_235 56 LEU C 294 0.5 12.011 + 850 opls_236 56 LEU O 294 -0.5 15.9994 ; qtot 3 +; residue 57 GLN rtp GLN q 0.0 + 851 opls_238 57 GLN N 295 -0.5 14.0067 + 852 opls_241 57 GLN H 295 0.3 1.008 + 853 opls_224B 57 GLN CA 296 0.14 12.011 + 854 opls_140 57 GLN HA 296 0.06 1.008 + 855 opls_136 57 GLN CB 297 -0.12 12.011 + 856 opls_140 57 GLN HB1 297 0.06 1.008 + 857 opls_140 57 GLN HB2 297 0.06 1.008 + 858 opls_136 57 GLN CG 298 -0.12 12.011 + 859 opls_140 57 GLN HG1 298 0.06 1.008 + 860 opls_140 57 GLN HG2 298 0.06 1.008 + 861 opls_235 57 GLN CD 299 0.5 12.011 + 862 opls_236 57 GLN OE1 299 -0.5 15.9994 + 863 opls_237 57 GLN NE2 300 -0.76 14.0067 + 864 opls_240 57 GLN HE21 300 0.38 1.008 + 865 opls_240 57 GLN HE22 300 0.38 1.008 + 866 opls_235 57 GLN C 301 0.5 12.011 + 867 opls_236 57 GLN O 301 -0.5 15.9994 ; qtot 3 +; residue 58 ILE rtp ILE q 0.0 + 868 opls_238 58 ILE N 302 -0.5 14.0067 + 869 opls_241 58 ILE H 302 0.3 1.008 + 870 opls_224B 58 ILE CA 302 0.14 12.011 + 871 opls_140 58 ILE HA 302 0.06 1.008 + 872 opls_137 58 ILE CB 303 -0.06 12.011 + 873 opls_140 58 ILE HB 303 0.06 1.008 + 874 opls_136 58 ILE CG1 304 -0.12 12.011 + 875 opls_140 58 ILE HG11 304 0.06 1.008 + 876 opls_140 58 ILE HG12 304 0.06 1.008 + 877 opls_135 58 ILE CG2 305 -0.18 12.011 + 878 opls_140 58 ILE HG21 305 0.06 1.008 + 879 opls_140 58 ILE HG22 305 0.06 1.008 + 880 opls_140 58 ILE HG23 305 0.06 1.008 + 881 opls_135 58 ILE CD 306 -0.18 12.011 + 882 opls_140 58 ILE HD1 306 0.06 1.008 + 883 opls_140 58 ILE HD2 306 0.06 1.008 + 884 opls_140 58 ILE HD3 306 0.06 1.008 + 885 opls_235 58 ILE C 307 0.5 12.011 + 886 opls_236 58 ILE O 307 -0.5 15.9994 ; qtot 3 +; residue 59 ASN rtp ASN q 0.0 + 887 opls_238 59 ASN N 308 -0.5 14.0067 + 888 opls_241 59 ASN H 308 0.3 1.008 + 889 opls_224B 59 ASN CA 309 0.14 12.011 + 890 opls_140 59 ASN HA 309 0.06 1.008 + 891 opls_136 59 ASN CB 310 -0.12 12.011 + 892 opls_140 59 ASN HB1 310 0.06 1.008 + 893 opls_140 59 ASN HB2 310 0.06 1.008 + 894 opls_235 59 ASN CG 311 0.5 12.011 + 895 opls_236 59 ASN OD1 311 -0.5 15.9994 + 896 opls_237 59 ASN ND2 312 -0.76 14.0067 + 897 opls_240 59 ASN HD21 312 0.38 1.008 + 898 opls_240 59 ASN HD22 312 0.38 1.008 + 899 opls_235 59 ASN C 313 0.5 12.011 + 900 opls_236 59 ASN O 313 -0.5 15.9994 ; qtot 3 +; residue 60 SER rtp SER q 0.0 + 901 opls_238 60 SER N 314 -0.5 14.0067 + 902 opls_241 60 SER H 314 0.3 1.008 + 903 opls_224B 60 SER CA 314 0.14 12.011 + 904 opls_140 60 SER HA 314 0.06 1.008 + 905 opls_157 60 SER CB 315 0.145 12.011 + 906 opls_140 60 SER HB1 315 0.06 1.008 + 907 opls_140 60 SER HB2 315 0.06 1.008 + 908 opls_154 60 SER OG 316 -0.683 15.9994 + 909 opls_155 60 SER HG 316 0.418 1.008 + 910 opls_235 60 SER C 317 0.5 12.011 + 911 opls_236 60 SER O 317 -0.5 15.9994 ; qtot 3 +; residue 61 ARG rtp ARG q +1.0 + 912 opls_238 61 ARG N 318 -0.5 14.0067 + 913 opls_241 61 ARG H 318 0.3 1.008 + 914 opls_224B 61 ARG CA 318 0.14 12.011 + 915 opls_140 61 ARG HA 318 0.06 1.008 + 916 opls_136 61 ARG CB 319 -0.12 12.011 + 917 opls_140 61 ARG HB1 319 0.06 1.008 + 918 opls_140 61 ARG HB2 319 0.06 1.008 + 919 opls_308 61 ARG CG 320 -0.05 12.011 + 920 opls_140 61 ARG HG1 320 0.06 1.008 + 921 opls_140 61 ARG HG2 320 0.06 1.008 + 922 opls_307 61 ARG CD 321 0.19 12.011 + 923 opls_140 61 ARG HD1 321 0.06 1.008 + 924 opls_140 61 ARG HD2 321 0.06 1.008 + 925 opls_303 61 ARG NE 322 -0.7 14.0067 + 926 opls_304 61 ARG HE 322 0.44 1.008 + 927 opls_302 61 ARG CZ 322 0.64 12.011 + 928 opls_300 61 ARG NH1 323 -0.8 14.0067 + 929 opls_301 61 ARG HH11 323 0.46 1.008 + 930 opls_301 61 ARG HH12 323 0.46 1.008 + 931 opls_300 61 ARG NH2 324 -0.8 14.0067 + 932 opls_301 61 ARG HH21 324 0.46 1.008 + 933 opls_301 61 ARG HH22 324 0.46 1.008 + 934 opls_235 61 ARG C 325 0.5 12.011 + 935 opls_236 61 ARG O 325 -0.5 15.9994 ; qtot 4 +; residue 62 TRP rtp TRP q 0.0 + 936 opls_238 62 TRP N 326 -0.5 14.0067 + 937 opls_241 62 TRP H 326 0.3 1.008 + 938 opls_224B 62 TRP CA 326 0.14 12.011 + 939 opls_140 62 TRP HA 326 0.06 1.008 + 940 opls_136 62 TRP CB 327 -0.12 12.011 + 941 opls_140 62 TRP HB1 327 0.06 1.008 + 942 opls_140 62 TRP HB2 327 0.06 1.008 + 943 opls_500 62 TRP CG 328 0.075 12.011 + 944 opls_514 62 TRP CD1 329 -0.115 12.011 + 945 opls_146 62 TRP HD1 329 0.115 1.008 + 946 opls_501 62 TRP CD2 330 -0.055 12.011 + 947 opls_503 62 TRP NE1 331 -0.57 14.0067 + 948 opls_504 62 TRP HE1 331 0.42 1.008 + 949 opls_502 62 TRP CE2 331 0.13 12.011 + 950 opls_145 62 TRP CE3 332 -0.115 12.011 + 951 opls_146 62 TRP HE3 332 0.115 1.008 + 952 opls_145 62 TRP CZ2 333 -0.115 12.011 + 953 opls_146 62 TRP HZ2 333 0.115 1.008 + 954 opls_145 62 TRP CZ3 334 -0.115 12.011 + 955 opls_146 62 TRP HZ3 334 0.115 1.008 + 956 opls_145 62 TRP CH2 335 -0.115 12.011 + 957 opls_146 62 TRP HH2 335 0.115 1.008 + 958 opls_235 62 TRP C 336 0.5 12.011 + 959 opls_236 62 TRP O 336 -0.5 15.9994 ; qtot 4 +; residue 63 TRP rtp TRP q 0.0 + 960 opls_238 63 TRP N 337 -0.5 14.0067 + 961 opls_241 63 TRP H 337 0.3 1.008 + 962 opls_224B 63 TRP CA 337 0.14 12.011 + 963 opls_140 63 TRP HA 337 0.06 1.008 + 964 opls_136 63 TRP CB 338 -0.12 12.011 + 965 opls_140 63 TRP HB1 338 0.06 1.008 + 966 opls_140 63 TRP HB2 338 0.06 1.008 + 967 opls_500 63 TRP CG 339 0.075 12.011 + 968 opls_514 63 TRP CD1 340 -0.115 12.011 + 969 opls_146 63 TRP HD1 340 0.115 1.008 + 970 opls_501 63 TRP CD2 341 -0.055 12.011 + 971 opls_503 63 TRP NE1 342 -0.57 14.0067 + 972 opls_504 63 TRP HE1 342 0.42 1.008 + 973 opls_502 63 TRP CE2 342 0.13 12.011 + 974 opls_145 63 TRP CE3 343 -0.115 12.011 + 975 opls_146 63 TRP HE3 343 0.115 1.008 + 976 opls_145 63 TRP CZ2 344 -0.115 12.011 + 977 opls_146 63 TRP HZ2 344 0.115 1.008 + 978 opls_145 63 TRP CZ3 345 -0.115 12.011 + 979 opls_146 63 TRP HZ3 345 0.115 1.008 + 980 opls_145 63 TRP CH2 346 -0.115 12.011 + 981 opls_146 63 TRP HH2 346 0.115 1.008 + 982 opls_235 63 TRP C 347 0.5 12.011 + 983 opls_236 63 TRP O 347 -0.5 15.9994 ; qtot 4 +; residue 64 CYS rtp CYS2 q 0.0 + 984 opls_238 64 CYS N 348 -0.5 14.0067 + 985 opls_241 64 CYS H 348 0.3 1.008 + 986 opls_224B 64 CYS CA 348 0.14 12.011 + 987 opls_140 64 CYS HA 348 0.06 1.008 + 988 opls_214 64 CYS CB 349 0.0975 12.011 + 989 opls_140 64 CYS HB1 349 0.06 1.008 + 990 opls_140 64 CYS HB2 349 0.06 1.008 + 991 opls_203 64 CYS SG 349 -0.2175 32.06 + 992 opls_235 64 CYS C 350 0.5 12.011 + 993 opls_236 64 CYS O 350 -0.5 15.9994 ; qtot 4 +; residue 65 ASN rtp ASN q 0.0 + 994 opls_238 65 ASN N 351 -0.5 14.0067 + 995 opls_241 65 ASN H 351 0.3 1.008 + 996 opls_224B 65 ASN CA 352 0.14 12.011 + 997 opls_140 65 ASN HA 352 0.06 1.008 + 998 opls_136 65 ASN CB 353 -0.12 12.011 + 999 opls_140 65 ASN HB1 353 0.06 1.008 + 1000 opls_140 65 ASN HB2 353 0.06 1.008 + 1001 opls_235 65 ASN CG 354 0.5 12.011 + 1002 opls_236 65 ASN OD1 354 -0.5 15.9994 + 1003 opls_237 65 ASN ND2 355 -0.76 14.0067 + 1004 opls_240 65 ASN HD21 355 0.38 1.008 + 1005 opls_240 65 ASN HD22 355 0.38 1.008 + 1006 opls_235 65 ASN C 356 0.5 12.011 + 1007 opls_236 65 ASN O 356 -0.5 15.9994 ; qtot 4 +; residue 66 ASP rtp ASP q -1.0 + 1008 opls_238 66 ASP N 357 -0.5 14.0067 + 1009 opls_241 66 ASP H 357 0.3 1.008 + 1010 opls_224B 66 ASP CA 357 0.14 12.011 + 1011 opls_140 66 ASP HA 357 0.06 1.008 + 1012 opls_274 66 ASP CB 358 -0.22 12.011 + 1013 opls_140 66 ASP HB1 358 0.06 1.008 + 1014 opls_140 66 ASP HB2 358 0.06 1.008 + 1015 opls_271 66 ASP CG 359 0.7 12.011 + 1016 opls_272 66 ASP OD1 359 -0.8 15.9994 + 1017 opls_272 66 ASP OD2 359 -0.8 15.9994 + 1018 opls_235 66 ASP C 360 0.5 12.011 + 1019 opls_236 66 ASP O 360 -0.5 15.9994 ; qtot 3 +; residue 67 GLY rtp GLY q 0.0 + 1020 opls_238 67 GLY N 361 -0.5 14.0067 + 1021 opls_241 67 GLY H 361 0.3 1.008 + 1022 opls_223B 67 GLY CA 361 0.08 12.011 + 1023 opls_140 67 GLY HA1 361 0.06 1.008 + 1024 opls_140 67 GLY HA2 361 0.06 1.008 + 1025 opls_235 67 GLY C 362 0.5 12.011 + 1026 opls_236 67 GLY O 362 -0.5 15.9994 ; qtot 3 +; residue 68 ARG rtp ARG q +1.0 + 1027 opls_238 68 ARG N 363 -0.5 14.0067 + 1028 opls_241 68 ARG H 363 0.3 1.008 + 1029 opls_224B 68 ARG CA 363 0.14 12.011 + 1030 opls_140 68 ARG HA 363 0.06 1.008 + 1031 opls_136 68 ARG CB 364 -0.12 12.011 + 1032 opls_140 68 ARG HB1 364 0.06 1.008 + 1033 opls_140 68 ARG HB2 364 0.06 1.008 + 1034 opls_308 68 ARG CG 365 -0.05 12.011 + 1035 opls_140 68 ARG HG1 365 0.06 1.008 + 1036 opls_140 68 ARG HG2 365 0.06 1.008 + 1037 opls_307 68 ARG CD 366 0.19 12.011 + 1038 opls_140 68 ARG HD1 366 0.06 1.008 + 1039 opls_140 68 ARG HD2 366 0.06 1.008 + 1040 opls_303 68 ARG NE 367 -0.7 14.0067 + 1041 opls_304 68 ARG HE 367 0.44 1.008 + 1042 opls_302 68 ARG CZ 367 0.64 12.011 + 1043 opls_300 68 ARG NH1 368 -0.8 14.0067 + 1044 opls_301 68 ARG HH11 368 0.46 1.008 + 1045 opls_301 68 ARG HH12 368 0.46 1.008 + 1046 opls_300 68 ARG NH2 369 -0.8 14.0067 + 1047 opls_301 68 ARG HH21 369 0.46 1.008 + 1048 opls_301 68 ARG HH22 369 0.46 1.008 + 1049 opls_235 68 ARG C 370 0.5 12.011 + 1050 opls_236 68 ARG O 370 -0.5 15.9994 ; qtot 4 +; residue 69 THR rtp THR q 0.0 + 1051 opls_238 69 THR N 371 -0.5 14.0067 + 1052 opls_241 69 THR H 371 0.3 1.008 + 1053 opls_224B 69 THR CA 371 0.14 12.011 + 1054 opls_140 69 THR HA 371 0.06 1.008 + 1055 opls_158 69 THR CB 372 0.205 12.011 + 1056 opls_140 69 THR HB 372 0.06 1.008 + 1057 opls_154 69 THR OG1 372 -0.683 15.9994 + 1058 opls_155 69 THR HG1 372 0.418 1.008 + 1059 opls_135 69 THR CG2 373 -0.18 12.011 + 1060 opls_140 69 THR HG21 373 0.06 1.008 + 1061 opls_140 69 THR HG22 373 0.06 1.008 + 1062 opls_140 69 THR HG23 373 0.06 1.008 + 1063 opls_235 69 THR C 374 0.5 12.011 + 1064 opls_236 69 THR O 374 -0.5 15.9994 ; qtot 4 +; residue 70 PRO rtp PRO q 0.0 + 1065 opls_239 70 PRO N 375 -0.14 14.0067 + 1066 opls_246 70 PRO CA 375 0.01 12.011 + 1067 opls_140 70 PRO HA 375 0.06 1.008 + 1068 opls_136 70 PRO CB 376 -0.12 12.011 + 1069 opls_140 70 PRO HB1 376 0.06 1.008 + 1070 opls_140 70 PRO HB2 376 0.06 1.008 + 1071 opls_136 70 PRO CG 377 -0.12 12.011 + 1072 opls_140 70 PRO HG1 377 0.06 1.008 + 1073 opls_140 70 PRO HG2 377 0.06 1.008 + 1074 opls_245 70 PRO CD 378 -0.05 12.011 + 1075 opls_140 70 PRO HD1 378 0.06 1.008 + 1076 opls_140 70 PRO HD2 378 0.06 1.008 + 1077 opls_235 70 PRO C 379 0.5 12.011 + 1078 opls_236 70 PRO O 379 -0.5 15.9994 ; qtot 4 +; residue 71 GLY rtp GLY q 0.0 + 1079 opls_238 71 GLY N 380 -0.5 14.0067 + 1080 opls_241 71 GLY H 380 0.3 1.008 + 1081 opls_223B 71 GLY CA 380 0.08 12.011 + 1082 opls_140 71 GLY HA1 380 0.06 1.008 + 1083 opls_140 71 GLY HA2 380 0.06 1.008 + 1084 opls_235 71 GLY C 381 0.5 12.011 + 1085 opls_236 71 GLY O 381 -0.5 15.9994 ; qtot 4 +; residue 72 SER rtp SER q 0.0 + 1086 opls_238 72 SER N 382 -0.5 14.0067 + 1087 opls_241 72 SER H 382 0.3 1.008 + 1088 opls_224B 72 SER CA 382 0.14 12.011 + 1089 opls_140 72 SER HA 382 0.06 1.008 + 1090 opls_157 72 SER CB 383 0.145 12.011 + 1091 opls_140 72 SER HB1 383 0.06 1.008 + 1092 opls_140 72 SER HB2 383 0.06 1.008 + 1093 opls_154 72 SER OG 384 -0.683 15.9994 + 1094 opls_155 72 SER HG 384 0.418 1.008 + 1095 opls_235 72 SER C 385 0.5 12.011 + 1096 opls_236 72 SER O 385 -0.5 15.9994 ; qtot 4 +; residue 73 ARG rtp ARG q +1.0 + 1097 opls_238 73 ARG N 386 -0.5 14.0067 + 1098 opls_241 73 ARG H 386 0.3 1.008 + 1099 opls_224B 73 ARG CA 386 0.14 12.011 + 1100 opls_140 73 ARG HA 386 0.06 1.008 + 1101 opls_136 73 ARG CB 387 -0.12 12.011 + 1102 opls_140 73 ARG HB1 387 0.06 1.008 + 1103 opls_140 73 ARG HB2 387 0.06 1.008 + 1104 opls_308 73 ARG CG 388 -0.05 12.011 + 1105 opls_140 73 ARG HG1 388 0.06 1.008 + 1106 opls_140 73 ARG HG2 388 0.06 1.008 + 1107 opls_307 73 ARG CD 389 0.19 12.011 + 1108 opls_140 73 ARG HD1 389 0.06 1.008 + 1109 opls_140 73 ARG HD2 389 0.06 1.008 + 1110 opls_303 73 ARG NE 390 -0.7 14.0067 + 1111 opls_304 73 ARG HE 390 0.44 1.008 + 1112 opls_302 73 ARG CZ 390 0.64 12.011 + 1113 opls_300 73 ARG NH1 391 -0.8 14.0067 + 1114 opls_301 73 ARG HH11 391 0.46 1.008 + 1115 opls_301 73 ARG HH12 391 0.46 1.008 + 1116 opls_300 73 ARG NH2 392 -0.8 14.0067 + 1117 opls_301 73 ARG HH21 392 0.46 1.008 + 1118 opls_301 73 ARG HH22 392 0.46 1.008 + 1119 opls_235 73 ARG C 393 0.5 12.011 + 1120 opls_236 73 ARG O 393 -0.5 15.9994 ; qtot 5 +; residue 74 ASN rtp ASN q 0.0 + 1121 opls_238 74 ASN N 394 -0.5 14.0067 + 1122 opls_241 74 ASN H 394 0.3 1.008 + 1123 opls_224B 74 ASN CA 395 0.14 12.011 + 1124 opls_140 74 ASN HA 395 0.06 1.008 + 1125 opls_136 74 ASN CB 396 -0.12 12.011 + 1126 opls_140 74 ASN HB1 396 0.06 1.008 + 1127 opls_140 74 ASN HB2 396 0.06 1.008 + 1128 opls_235 74 ASN CG 397 0.5 12.011 + 1129 opls_236 74 ASN OD1 397 -0.5 15.9994 + 1130 opls_237 74 ASN ND2 398 -0.76 14.0067 + 1131 opls_240 74 ASN HD21 398 0.38 1.008 + 1132 opls_240 74 ASN HD22 398 0.38 1.008 + 1133 opls_235 74 ASN C 399 0.5 12.011 + 1134 opls_236 74 ASN O 399 -0.5 15.9994 ; qtot 5 +; residue 75 LEU rtp LEU q 0.0 + 1135 opls_238 75 LEU N 400 -0.5 14.0067 + 1136 opls_241 75 LEU H 400 0.3 1.008 + 1137 opls_224B 75 LEU CA 400 0.14 12.011 + 1138 opls_140 75 LEU HA 400 0.06 1.008 + 1139 opls_136 75 LEU CB 401 -0.12 12.011 + 1140 opls_140 75 LEU HB1 401 0.06 1.008 + 1141 opls_140 75 LEU HB2 401 0.06 1.008 + 1142 opls_137 75 LEU CG 402 -0.06 12.011 + 1143 opls_140 75 LEU HG 402 0.06 1.008 + 1144 opls_135 75 LEU CD1 403 -0.18 12.011 + 1145 opls_140 75 LEU HD11 403 0.06 1.008 + 1146 opls_140 75 LEU HD12 403 0.06 1.008 + 1147 opls_140 75 LEU HD13 403 0.06 1.008 + 1148 opls_135 75 LEU CD2 404 -0.18 12.011 + 1149 opls_140 75 LEU HD21 404 0.06 1.008 + 1150 opls_140 75 LEU HD22 404 0.06 1.008 + 1151 opls_140 75 LEU HD23 404 0.06 1.008 + 1152 opls_235 75 LEU C 405 0.5 12.011 + 1153 opls_236 75 LEU O 405 -0.5 15.9994 ; qtot 5 +; residue 76 CYS rtp CYS2 q 0.0 + 1154 opls_238 76 CYS N 406 -0.5 14.0067 + 1155 opls_241 76 CYS H 406 0.3 1.008 + 1156 opls_224B 76 CYS CA 406 0.14 12.011 + 1157 opls_140 76 CYS HA 406 0.06 1.008 + 1158 opls_214 76 CYS CB 407 0.0975 12.011 + 1159 opls_140 76 CYS HB1 407 0.06 1.008 + 1160 opls_140 76 CYS HB2 407 0.06 1.008 + 1161 opls_203 76 CYS SG 407 -0.2175 32.06 + 1162 opls_235 76 CYS C 408 0.5 12.011 + 1163 opls_236 76 CYS O 408 -0.5 15.9994 ; qtot 5 +; residue 77 ASN rtp ASN q 0.0 + 1164 opls_238 77 ASN N 409 -0.5 14.0067 + 1165 opls_241 77 ASN H 409 0.3 1.008 + 1166 opls_224B 77 ASN CA 410 0.14 12.011 + 1167 opls_140 77 ASN HA 410 0.06 1.008 + 1168 opls_136 77 ASN CB 411 -0.12 12.011 + 1169 opls_140 77 ASN HB1 411 0.06 1.008 + 1170 opls_140 77 ASN HB2 411 0.06 1.008 + 1171 opls_235 77 ASN CG 412 0.5 12.011 + 1172 opls_236 77 ASN OD1 412 -0.5 15.9994 + 1173 opls_237 77 ASN ND2 413 -0.76 14.0067 + 1174 opls_240 77 ASN HD21 413 0.38 1.008 + 1175 opls_240 77 ASN HD22 413 0.38 1.008 + 1176 opls_235 77 ASN C 414 0.5 12.011 + 1177 opls_236 77 ASN O 414 -0.5 15.9994 ; qtot 5 +; residue 78 ILE rtp ILE q 0.0 + 1178 opls_238 78 ILE N 415 -0.5 14.0067 + 1179 opls_241 78 ILE H 415 0.3 1.008 + 1180 opls_224B 78 ILE CA 415 0.14 12.011 + 1181 opls_140 78 ILE HA 415 0.06 1.008 + 1182 opls_137 78 ILE CB 416 -0.06 12.011 + 1183 opls_140 78 ILE HB 416 0.06 1.008 + 1184 opls_136 78 ILE CG1 417 -0.12 12.011 + 1185 opls_140 78 ILE HG11 417 0.06 1.008 + 1186 opls_140 78 ILE HG12 417 0.06 1.008 + 1187 opls_135 78 ILE CG2 418 -0.18 12.011 + 1188 opls_140 78 ILE HG21 418 0.06 1.008 + 1189 opls_140 78 ILE HG22 418 0.06 1.008 + 1190 opls_140 78 ILE HG23 418 0.06 1.008 + 1191 opls_135 78 ILE CD 419 -0.18 12.011 + 1192 opls_140 78 ILE HD1 419 0.06 1.008 + 1193 opls_140 78 ILE HD2 419 0.06 1.008 + 1194 opls_140 78 ILE HD3 419 0.06 1.008 + 1195 opls_235 78 ILE C 420 0.5 12.011 + 1196 opls_236 78 ILE O 420 -0.5 15.9994 ; qtot 5 +; residue 79 PRO rtp PRO q 0.0 + 1197 opls_239 79 PRO N 421 -0.14 14.0067 + 1198 opls_246 79 PRO CA 421 0.01 12.011 + 1199 opls_140 79 PRO HA 421 0.06 1.008 + 1200 opls_136 79 PRO CB 422 -0.12 12.011 + 1201 opls_140 79 PRO HB1 422 0.06 1.008 + 1202 opls_140 79 PRO HB2 422 0.06 1.008 + 1203 opls_136 79 PRO CG 423 -0.12 12.011 + 1204 opls_140 79 PRO HG1 423 0.06 1.008 + 1205 opls_140 79 PRO HG2 423 0.06 1.008 + 1206 opls_245 79 PRO CD 424 -0.05 12.011 + 1207 opls_140 79 PRO HD1 424 0.06 1.008 + 1208 opls_140 79 PRO HD2 424 0.06 1.008 + 1209 opls_235 79 PRO C 425 0.5 12.011 + 1210 opls_236 79 PRO O 425 -0.5 15.9994 ; qtot 5 +; residue 80 CYS rtp CYS2 q 0.0 + 1211 opls_238 80 CYS N 426 -0.5 14.0067 + 1212 opls_241 80 CYS H 426 0.3 1.008 + 1213 opls_224B 80 CYS CA 426 0.14 12.011 + 1214 opls_140 80 CYS HA 426 0.06 1.008 + 1215 opls_214 80 CYS CB 427 0.0975 12.011 + 1216 opls_140 80 CYS HB1 427 0.06 1.008 + 1217 opls_140 80 CYS HB2 427 0.06 1.008 + 1218 opls_203 80 CYS SG 427 -0.2175 32.06 + 1219 opls_235 80 CYS C 428 0.5 12.011 + 1220 opls_236 80 CYS O 428 -0.5 15.9994 ; qtot 5 +; residue 81 SER rtp SER q 0.0 + 1221 opls_238 81 SER N 429 -0.5 14.0067 + 1222 opls_241 81 SER H 429 0.3 1.008 + 1223 opls_224B 81 SER CA 429 0.14 12.011 + 1224 opls_140 81 SER HA 429 0.06 1.008 + 1225 opls_157 81 SER CB 430 0.145 12.011 + 1226 opls_140 81 SER HB1 430 0.06 1.008 + 1227 opls_140 81 SER HB2 430 0.06 1.008 + 1228 opls_154 81 SER OG 431 -0.683 15.9994 + 1229 opls_155 81 SER HG 431 0.418 1.008 + 1230 opls_235 81 SER C 432 0.5 12.011 + 1231 opls_236 81 SER O 432 -0.5 15.9994 ; qtot 5 +; residue 82 ALA rtp ALA q 0.0 + 1232 opls_238 82 ALA N 433 -0.5 14.0067 + 1233 opls_241 82 ALA H 433 0.3 1.008 + 1234 opls_224B 82 ALA CA 433 0.14 12.011 + 1235 opls_140 82 ALA HA 433 0.06 1.008 + 1236 opls_135 82 ALA CB 434 -0.18 12.011 + 1237 opls_140 82 ALA HB1 434 0.06 1.008 + 1238 opls_140 82 ALA HB2 434 0.06 1.008 + 1239 opls_140 82 ALA HB3 434 0.06 1.008 + 1240 opls_235 82 ALA C 435 0.5 12.011 + 1241 opls_236 82 ALA O 435 -0.5 15.9994 ; qtot 5 +; residue 83 LEU rtp LEU q 0.0 + 1242 opls_238 83 LEU N 436 -0.5 14.0067 + 1243 opls_241 83 LEU H 436 0.3 1.008 + 1244 opls_224B 83 LEU CA 436 0.14 12.011 + 1245 opls_140 83 LEU HA 436 0.06 1.008 + 1246 opls_136 83 LEU CB 437 -0.12 12.011 + 1247 opls_140 83 LEU HB1 437 0.06 1.008 + 1248 opls_140 83 LEU HB2 437 0.06 1.008 + 1249 opls_137 83 LEU CG 438 -0.06 12.011 + 1250 opls_140 83 LEU HG 438 0.06 1.008 + 1251 opls_135 83 LEU CD1 439 -0.18 12.011 + 1252 opls_140 83 LEU HD11 439 0.06 1.008 + 1253 opls_140 83 LEU HD12 439 0.06 1.008 + 1254 opls_140 83 LEU HD13 439 0.06 1.008 + 1255 opls_135 83 LEU CD2 440 -0.18 12.011 + 1256 opls_140 83 LEU HD21 440 0.06 1.008 + 1257 opls_140 83 LEU HD22 440 0.06 1.008 + 1258 opls_140 83 LEU HD23 440 0.06 1.008 + 1259 opls_235 83 LEU C 441 0.5 12.011 + 1260 opls_236 83 LEU O 441 -0.5 15.9994 ; qtot 5 +; residue 84 LEU rtp LEU q 0.0 + 1261 opls_238 84 LEU N 442 -0.5 14.0067 + 1262 opls_241 84 LEU H 442 0.3 1.008 + 1263 opls_224B 84 LEU CA 442 0.14 12.011 + 1264 opls_140 84 LEU HA 442 0.06 1.008 + 1265 opls_136 84 LEU CB 443 -0.12 12.011 + 1266 opls_140 84 LEU HB1 443 0.06 1.008 + 1267 opls_140 84 LEU HB2 443 0.06 1.008 + 1268 opls_137 84 LEU CG 444 -0.06 12.011 + 1269 opls_140 84 LEU HG 444 0.06 1.008 + 1270 opls_135 84 LEU CD1 445 -0.18 12.011 + 1271 opls_140 84 LEU HD11 445 0.06 1.008 + 1272 opls_140 84 LEU HD12 445 0.06 1.008 + 1273 opls_140 84 LEU HD13 445 0.06 1.008 + 1274 opls_135 84 LEU CD2 446 -0.18 12.011 + 1275 opls_140 84 LEU HD21 446 0.06 1.008 + 1276 opls_140 84 LEU HD22 446 0.06 1.008 + 1277 opls_140 84 LEU HD23 446 0.06 1.008 + 1278 opls_235 84 LEU C 447 0.5 12.011 + 1279 opls_236 84 LEU O 447 -0.5 15.9994 ; qtot 5 +; residue 85 SER rtp SER q 0.0 + 1280 opls_238 85 SER N 448 -0.5 14.0067 + 1281 opls_241 85 SER H 448 0.3 1.008 + 1282 opls_224B 85 SER CA 448 0.14 12.011 + 1283 opls_140 85 SER HA 448 0.06 1.008 + 1284 opls_157 85 SER CB 449 0.145 12.011 + 1285 opls_140 85 SER HB1 449 0.06 1.008 + 1286 opls_140 85 SER HB2 449 0.06 1.008 + 1287 opls_154 85 SER OG 450 -0.683 15.9994 + 1288 opls_155 85 SER HG 450 0.418 1.008 + 1289 opls_235 85 SER C 451 0.5 12.011 + 1290 opls_236 85 SER O 451 -0.5 15.9994 ; qtot 5 +; residue 86 SER rtp SER q 0.0 + 1291 opls_238 86 SER N 452 -0.5 14.0067 + 1292 opls_241 86 SER H 452 0.3 1.008 + 1293 opls_224B 86 SER CA 452 0.14 12.011 + 1294 opls_140 86 SER HA 452 0.06 1.008 + 1295 opls_157 86 SER CB 453 0.145 12.011 + 1296 opls_140 86 SER HB1 453 0.06 1.008 + 1297 opls_140 86 SER HB2 453 0.06 1.008 + 1298 opls_154 86 SER OG 454 -0.683 15.9994 + 1299 opls_155 86 SER HG 454 0.418 1.008 + 1300 opls_235 86 SER C 455 0.5 12.011 + 1301 opls_236 86 SER O 455 -0.5 15.9994 ; qtot 5 +; residue 87 ASP rtp ASP q -1.0 + 1302 opls_238 87 ASP N 456 -0.5 14.0067 + 1303 opls_241 87 ASP H 456 0.3 1.008 + 1304 opls_224B 87 ASP CA 456 0.14 12.011 + 1305 opls_140 87 ASP HA 456 0.06 1.008 + 1306 opls_274 87 ASP CB 457 -0.22 12.011 + 1307 opls_140 87 ASP HB1 457 0.06 1.008 + 1308 opls_140 87 ASP HB2 457 0.06 1.008 + 1309 opls_271 87 ASP CG 458 0.7 12.011 + 1310 opls_272 87 ASP OD1 458 -0.8 15.9994 + 1311 opls_272 87 ASP OD2 458 -0.8 15.9994 + 1312 opls_235 87 ASP C 459 0.5 12.011 + 1313 opls_236 87 ASP O 459 -0.5 15.9994 ; qtot 4 +; residue 88 ILE rtp ILE q 0.0 + 1314 opls_238 88 ILE N 460 -0.5 14.0067 + 1315 opls_241 88 ILE H 460 0.3 1.008 + 1316 opls_224B 88 ILE CA 460 0.14 12.011 + 1317 opls_140 88 ILE HA 460 0.06 1.008 + 1318 opls_137 88 ILE CB 461 -0.06 12.011 + 1319 opls_140 88 ILE HB 461 0.06 1.008 + 1320 opls_136 88 ILE CG1 462 -0.12 12.011 + 1321 opls_140 88 ILE HG11 462 0.06 1.008 + 1322 opls_140 88 ILE HG12 462 0.06 1.008 + 1323 opls_135 88 ILE CG2 463 -0.18 12.011 + 1324 opls_140 88 ILE HG21 463 0.06 1.008 + 1325 opls_140 88 ILE HG22 463 0.06 1.008 + 1326 opls_140 88 ILE HG23 463 0.06 1.008 + 1327 opls_135 88 ILE CD 464 -0.18 12.011 + 1328 opls_140 88 ILE HD1 464 0.06 1.008 + 1329 opls_140 88 ILE HD2 464 0.06 1.008 + 1330 opls_140 88 ILE HD3 464 0.06 1.008 + 1331 opls_235 88 ILE C 465 0.5 12.011 + 1332 opls_236 88 ILE O 465 -0.5 15.9994 ; qtot 4 +; residue 89 THR rtp THR q 0.0 + 1333 opls_238 89 THR N 466 -0.5 14.0067 + 1334 opls_241 89 THR H 466 0.3 1.008 + 1335 opls_224B 89 THR CA 466 0.14 12.011 + 1336 opls_140 89 THR HA 466 0.06 1.008 + 1337 opls_158 89 THR CB 467 0.205 12.011 + 1338 opls_140 89 THR HB 467 0.06 1.008 + 1339 opls_154 89 THR OG1 467 -0.683 15.9994 + 1340 opls_155 89 THR HG1 467 0.418 1.008 + 1341 opls_135 89 THR CG2 468 -0.18 12.011 + 1342 opls_140 89 THR HG21 468 0.06 1.008 + 1343 opls_140 89 THR HG22 468 0.06 1.008 + 1344 opls_140 89 THR HG23 468 0.06 1.008 + 1345 opls_235 89 THR C 469 0.5 12.011 + 1346 opls_236 89 THR O 469 -0.5 15.9994 ; qtot 4 +; residue 90 ALA rtp ALA q 0.0 + 1347 opls_238 90 ALA N 470 -0.5 14.0067 + 1348 opls_241 90 ALA H 470 0.3 1.008 + 1349 opls_224B 90 ALA CA 470 0.14 12.011 + 1350 opls_140 90 ALA HA 470 0.06 1.008 + 1351 opls_135 90 ALA CB 471 -0.18 12.011 + 1352 opls_140 90 ALA HB1 471 0.06 1.008 + 1353 opls_140 90 ALA HB2 471 0.06 1.008 + 1354 opls_140 90 ALA HB3 471 0.06 1.008 + 1355 opls_235 90 ALA C 472 0.5 12.011 + 1356 opls_236 90 ALA O 472 -0.5 15.9994 ; qtot 4 +; residue 91 SER rtp SER q 0.0 + 1357 opls_238 91 SER N 473 -0.5 14.0067 + 1358 opls_241 91 SER H 473 0.3 1.008 + 1359 opls_224B 91 SER CA 473 0.14 12.011 + 1360 opls_140 91 SER HA 473 0.06 1.008 + 1361 opls_157 91 SER CB 474 0.145 12.011 + 1362 opls_140 91 SER HB1 474 0.06 1.008 + 1363 opls_140 91 SER HB2 474 0.06 1.008 + 1364 opls_154 91 SER OG 475 -0.683 15.9994 + 1365 opls_155 91 SER HG 475 0.418 1.008 + 1366 opls_235 91 SER C 476 0.5 12.011 + 1367 opls_236 91 SER O 476 -0.5 15.9994 ; qtot 4 +; residue 92 VAL rtp VAL q 0.0 + 1368 opls_238 92 VAL N 477 -0.5 14.0067 + 1369 opls_241 92 VAL H 477 0.3 1.008 + 1370 opls_224B 92 VAL CA 477 0.14 12.011 + 1371 opls_140 92 VAL HA 477 0.06 1.008 + 1372 opls_137 92 VAL CB 478 -0.06 12.011 + 1373 opls_140 92 VAL HB 478 0.06 1.008 + 1374 opls_135 92 VAL CG1 479 -0.18 12.011 + 1375 opls_140 92 VAL HG11 479 0.06 1.008 + 1376 opls_140 92 VAL HG12 479 0.06 1.008 + 1377 opls_140 92 VAL HG13 479 0.06 1.008 + 1378 opls_135 92 VAL CG2 480 -0.18 12.011 + 1379 opls_140 92 VAL HG21 480 0.06 1.008 + 1380 opls_140 92 VAL HG22 480 0.06 1.008 + 1381 opls_140 92 VAL HG23 480 0.06 1.008 + 1382 opls_235 92 VAL C 481 0.5 12.011 + 1383 opls_236 92 VAL O 481 -0.5 15.9994 ; qtot 4 +; residue 93 ASN rtp ASN q 0.0 + 1384 opls_238 93 ASN N 482 -0.5 14.0067 + 1385 opls_241 93 ASN H 482 0.3 1.008 + 1386 opls_224B 93 ASN CA 483 0.14 12.011 + 1387 opls_140 93 ASN HA 483 0.06 1.008 + 1388 opls_136 93 ASN CB 484 -0.12 12.011 + 1389 opls_140 93 ASN HB1 484 0.06 1.008 + 1390 opls_140 93 ASN HB2 484 0.06 1.008 + 1391 opls_235 93 ASN CG 485 0.5 12.011 + 1392 opls_236 93 ASN OD1 485 -0.5 15.9994 + 1393 opls_237 93 ASN ND2 486 -0.76 14.0067 + 1394 opls_240 93 ASN HD21 486 0.38 1.008 + 1395 opls_240 93 ASN HD22 486 0.38 1.008 + 1396 opls_235 93 ASN C 487 0.5 12.011 + 1397 opls_236 93 ASN O 487 -0.5 15.9994 ; qtot 4 +; residue 94 CYS rtp CYS2 q 0.0 + 1398 opls_238 94 CYS N 488 -0.5 14.0067 + 1399 opls_241 94 CYS H 488 0.3 1.008 + 1400 opls_224B 94 CYS CA 488 0.14 12.011 + 1401 opls_140 94 CYS HA 488 0.06 1.008 + 1402 opls_214 94 CYS CB 489 0.0975 12.011 + 1403 opls_140 94 CYS HB1 489 0.06 1.008 + 1404 opls_140 94 CYS HB2 489 0.06 1.008 + 1405 opls_203 94 CYS SG 489 -0.2175 32.06 + 1406 opls_235 94 CYS C 490 0.5 12.011 + 1407 opls_236 94 CYS O 490 -0.5 15.9994 ; qtot 4 +; residue 95 ALA rtp ALA q 0.0 + 1408 opls_238 95 ALA N 491 -0.5 14.0067 + 1409 opls_241 95 ALA H 491 0.3 1.008 + 1410 opls_224B 95 ALA CA 491 0.14 12.011 + 1411 opls_140 95 ALA HA 491 0.06 1.008 + 1412 opls_135 95 ALA CB 492 -0.18 12.011 + 1413 opls_140 95 ALA HB1 492 0.06 1.008 + 1414 opls_140 95 ALA HB2 492 0.06 1.008 + 1415 opls_140 95 ALA HB3 492 0.06 1.008 + 1416 opls_235 95 ALA C 493 0.5 12.011 + 1417 opls_236 95 ALA O 493 -0.5 15.9994 ; qtot 4 +; residue 96 LYS rtp LYSH q +1.0 + 1418 opls_238 96 LYS N 494 -0.5 14.0067 + 1419 opls_241 96 LYS H 494 0.3 1.008 + 1420 opls_224B 96 LYS CA 494 0.14 12.011 + 1421 opls_140 96 LYS HA 494 0.06 1.008 + 1422 opls_136 96 LYS CB 495 -0.12 12.011 + 1423 opls_140 96 LYS HB1 495 0.06 1.008 + 1424 opls_140 96 LYS HB2 495 0.06 1.008 + 1425 opls_136 96 LYS CG 496 -0.12 12.011 + 1426 opls_140 96 LYS HG1 496 0.06 1.008 + 1427 opls_140 96 LYS HG2 496 0.06 1.008 + 1428 opls_136 96 LYS CD 497 -0.12 12.011 + 1429 opls_140 96 LYS HD1 497 0.06 1.008 + 1430 opls_140 96 LYS HD2 497 0.06 1.008 + 1431 opls_292 96 LYS CE 498 0.19 12.011 + 1432 opls_140 96 LYS HE1 498 0.06 1.008 + 1433 opls_140 96 LYS HE2 498 0.06 1.008 + 1434 opls_287 96 LYS NZ 499 -0.3 14.0067 + 1435 opls_290 96 LYS HZ1 499 0.33 1.008 + 1436 opls_290 96 LYS HZ2 499 0.33 1.008 + 1437 opls_290 96 LYS HZ3 499 0.33 1.008 + 1438 opls_235 96 LYS C 500 0.5 12.011 + 1439 opls_236 96 LYS O 500 -0.5 15.9994 ; qtot 5 +; residue 97 LYS rtp LYSH q +1.0 + 1440 opls_238 97 LYS N 501 -0.5 14.0067 + 1441 opls_241 97 LYS H 501 0.3 1.008 + 1442 opls_224B 97 LYS CA 501 0.14 12.011 + 1443 opls_140 97 LYS HA 501 0.06 1.008 + 1444 opls_136 97 LYS CB 502 -0.12 12.011 + 1445 opls_140 97 LYS HB1 502 0.06 1.008 + 1446 opls_140 97 LYS HB2 502 0.06 1.008 + 1447 opls_136 97 LYS CG 503 -0.12 12.011 + 1448 opls_140 97 LYS HG1 503 0.06 1.008 + 1449 opls_140 97 LYS HG2 503 0.06 1.008 + 1450 opls_136 97 LYS CD 504 -0.12 12.011 + 1451 opls_140 97 LYS HD1 504 0.06 1.008 + 1452 opls_140 97 LYS HD2 504 0.06 1.008 + 1453 opls_292 97 LYS CE 505 0.19 12.011 + 1454 opls_140 97 LYS HE1 505 0.06 1.008 + 1455 opls_140 97 LYS HE2 505 0.06 1.008 + 1456 opls_287 97 LYS NZ 506 -0.3 14.0067 + 1457 opls_290 97 LYS HZ1 506 0.33 1.008 + 1458 opls_290 97 LYS HZ2 506 0.33 1.008 + 1459 opls_290 97 LYS HZ3 506 0.33 1.008 + 1460 opls_235 97 LYS C 507 0.5 12.011 + 1461 opls_236 97 LYS O 507 -0.5 15.9994 ; qtot 6 +; residue 98 ILE rtp ILE q 0.0 + 1462 opls_238 98 ILE N 508 -0.5 14.0067 + 1463 opls_241 98 ILE H 508 0.3 1.008 + 1464 opls_224B 98 ILE CA 508 0.14 12.011 + 1465 opls_140 98 ILE HA 508 0.06 1.008 + 1466 opls_137 98 ILE CB 509 -0.06 12.011 + 1467 opls_140 98 ILE HB 509 0.06 1.008 + 1468 opls_136 98 ILE CG1 510 -0.12 12.011 + 1469 opls_140 98 ILE HG11 510 0.06 1.008 + 1470 opls_140 98 ILE HG12 510 0.06 1.008 + 1471 opls_135 98 ILE CG2 511 -0.18 12.011 + 1472 opls_140 98 ILE HG21 511 0.06 1.008 + 1473 opls_140 98 ILE HG22 511 0.06 1.008 + 1474 opls_140 98 ILE HG23 511 0.06 1.008 + 1475 opls_135 98 ILE CD 512 -0.18 12.011 + 1476 opls_140 98 ILE HD1 512 0.06 1.008 + 1477 opls_140 98 ILE HD2 512 0.06 1.008 + 1478 opls_140 98 ILE HD3 512 0.06 1.008 + 1479 opls_235 98 ILE C 513 0.5 12.011 + 1480 opls_236 98 ILE O 513 -0.5 15.9994 ; qtot 6 +; residue 99 VAL rtp VAL q 0.0 + 1481 opls_238 99 VAL N 514 -0.5 14.0067 + 1482 opls_241 99 VAL H 514 0.3 1.008 + 1483 opls_224B 99 VAL CA 514 0.14 12.011 + 1484 opls_140 99 VAL HA 514 0.06 1.008 + 1485 opls_137 99 VAL CB 515 -0.06 12.011 + 1486 opls_140 99 VAL HB 515 0.06 1.008 + 1487 opls_135 99 VAL CG1 516 -0.18 12.011 + 1488 opls_140 99 VAL HG11 516 0.06 1.008 + 1489 opls_140 99 VAL HG12 516 0.06 1.008 + 1490 opls_140 99 VAL HG13 516 0.06 1.008 + 1491 opls_135 99 VAL CG2 517 -0.18 12.011 + 1492 opls_140 99 VAL HG21 517 0.06 1.008 + 1493 opls_140 99 VAL HG22 517 0.06 1.008 + 1494 opls_140 99 VAL HG23 517 0.06 1.008 + 1495 opls_235 99 VAL C 518 0.5 12.011 + 1496 opls_236 99 VAL O 518 -0.5 15.9994 ; qtot 6 +; residue 100 SER rtp SER q 0.0 + 1497 opls_238 100 SER N 519 -0.5 14.0067 + 1498 opls_241 100 SER H 519 0.3 1.008 + 1499 opls_224B 100 SER CA 519 0.14 12.011 + 1500 opls_140 100 SER HA 519 0.06 1.008 + 1501 opls_157 100 SER CB 520 0.145 12.011 + 1502 opls_140 100 SER HB1 520 0.06 1.008 + 1503 opls_140 100 SER HB2 520 0.06 1.008 + 1504 opls_154 100 SER OG 521 -0.683 15.9994 + 1505 opls_155 100 SER HG 521 0.418 1.008 + 1506 opls_235 100 SER C 522 0.5 12.011 + 1507 opls_236 100 SER O 522 -0.5 15.9994 ; qtot 6 +; residue 101 ASP rtp ASP q -1.0 + 1508 opls_238 101 ASP N 523 -0.5 14.0067 + 1509 opls_241 101 ASP H 523 0.3 1.008 + 1510 opls_224B 101 ASP CA 523 0.14 12.011 + 1511 opls_140 101 ASP HA 523 0.06 1.008 + 1512 opls_274 101 ASP CB 524 -0.22 12.011 + 1513 opls_140 101 ASP HB1 524 0.06 1.008 + 1514 opls_140 101 ASP HB2 524 0.06 1.008 + 1515 opls_271 101 ASP CG 525 0.7 12.011 + 1516 opls_272 101 ASP OD1 525 -0.8 15.9994 + 1517 opls_272 101 ASP OD2 525 -0.8 15.9994 + 1518 opls_235 101 ASP C 526 0.5 12.011 + 1519 opls_236 101 ASP O 526 -0.5 15.9994 ; qtot 5 +; residue 102 GLY rtp GLY q 0.0 + 1520 opls_238 102 GLY N 527 -0.5 14.0067 + 1521 opls_241 102 GLY H 527 0.3 1.008 + 1522 opls_223B 102 GLY CA 527 0.08 12.011 + 1523 opls_140 102 GLY HA1 527 0.06 1.008 + 1524 opls_140 102 GLY HA2 527 0.06 1.008 + 1525 opls_235 102 GLY C 528 0.5 12.011 + 1526 opls_236 102 GLY O 528 -0.5 15.9994 ; qtot 5 +; residue 103 ASN rtp ASN q 0.0 + 1527 opls_238 103 ASN N 529 -0.5 14.0067 + 1528 opls_241 103 ASN H 529 0.3 1.008 + 1529 opls_224B 103 ASN CA 530 0.14 12.011 + 1530 opls_140 103 ASN HA 530 0.06 1.008 + 1531 opls_136 103 ASN CB 531 -0.12 12.011 + 1532 opls_140 103 ASN HB1 531 0.06 1.008 + 1533 opls_140 103 ASN HB2 531 0.06 1.008 + 1534 opls_235 103 ASN CG 532 0.5 12.011 + 1535 opls_236 103 ASN OD1 532 -0.5 15.9994 + 1536 opls_237 103 ASN ND2 533 -0.76 14.0067 + 1537 opls_240 103 ASN HD21 533 0.38 1.008 + 1538 opls_240 103 ASN HD22 533 0.38 1.008 + 1539 opls_235 103 ASN C 534 0.5 12.011 + 1540 opls_236 103 ASN O 534 -0.5 15.9994 ; qtot 5 +; residue 104 GLY rtp GLY q 0.0 + 1541 opls_238 104 GLY N 535 -0.5 14.0067 + 1542 opls_241 104 GLY H 535 0.3 1.008 + 1543 opls_223B 104 GLY CA 535 0.08 12.011 + 1544 opls_140 104 GLY HA1 535 0.06 1.008 + 1545 opls_140 104 GLY HA2 535 0.06 1.008 + 1546 opls_235 104 GLY C 536 0.5 12.011 + 1547 opls_236 104 GLY O 536 -0.5 15.9994 ; qtot 5 +; residue 105 MET rtp MET q 0.0 + 1548 opls_238 105 MET N 537 -0.5 14.0067 + 1549 opls_241 105 MET H 537 0.3 1.008 + 1550 opls_224B 105 MET CA 537 0.14 12.011 + 1551 opls_140 105 MET HA 537 0.06 1.008 + 1552 opls_136 105 MET CB 538 -0.12 12.011 + 1553 opls_140 105 MET HB1 538 0.06 1.008 + 1554 opls_140 105 MET HB2 538 0.06 1.008 + 1555 opls_210 105 MET CG 539 0.048 12.011 + 1556 opls_140 105 MET HG1 539 0.06 1.008 + 1557 opls_140 105 MET HG2 539 0.06 1.008 + 1558 opls_202 105 MET SD 540 -0.335 32.06 + 1559 opls_209 105 MET CE 541 -0.013 12.011 + 1560 opls_140 105 MET HE1 541 0.06 1.008 + 1561 opls_140 105 MET HE2 541 0.06 1.008 + 1562 opls_140 105 MET HE3 541 0.06 1.008 + 1563 opls_235 105 MET C 542 0.5 12.011 + 1564 opls_236 105 MET O 542 -0.5 15.9994 ; qtot 5 +; residue 106 ASN rtp ASN q 0.0 + 1565 opls_238 106 ASN N 543 -0.5 14.0067 + 1566 opls_241 106 ASN H 543 0.3 1.008 + 1567 opls_224B 106 ASN CA 544 0.14 12.011 + 1568 opls_140 106 ASN HA 544 0.06 1.008 + 1569 opls_136 106 ASN CB 545 -0.12 12.011 + 1570 opls_140 106 ASN HB1 545 0.06 1.008 + 1571 opls_140 106 ASN HB2 545 0.06 1.008 + 1572 opls_235 106 ASN CG 546 0.5 12.011 + 1573 opls_236 106 ASN OD1 546 -0.5 15.9994 + 1574 opls_237 106 ASN ND2 547 -0.76 14.0067 + 1575 opls_240 106 ASN HD21 547 0.38 1.008 + 1576 opls_240 106 ASN HD22 547 0.38 1.008 + 1577 opls_235 106 ASN C 548 0.5 12.011 + 1578 opls_236 106 ASN O 548 -0.5 15.9994 ; qtot 5 +; residue 107 ALA rtp ALA q 0.0 + 1579 opls_238 107 ALA N 549 -0.5 14.0067 + 1580 opls_241 107 ALA H 549 0.3 1.008 + 1581 opls_224B 107 ALA CA 549 0.14 12.011 + 1582 opls_140 107 ALA HA 549 0.06 1.008 + 1583 opls_135 107 ALA CB 550 -0.18 12.011 + 1584 opls_140 107 ALA HB1 550 0.06 1.008 + 1585 opls_140 107 ALA HB2 550 0.06 1.008 + 1586 opls_140 107 ALA HB3 550 0.06 1.008 + 1587 opls_235 107 ALA C 551 0.5 12.011 + 1588 opls_236 107 ALA O 551 -0.5 15.9994 ; qtot 5 +; residue 108 TRP rtp TRP q 0.0 + 1589 opls_238 108 TRP N 552 -0.5 14.0067 + 1590 opls_241 108 TRP H 552 0.3 1.008 + 1591 opls_224B 108 TRP CA 552 0.14 12.011 + 1592 opls_140 108 TRP HA 552 0.06 1.008 + 1593 opls_136 108 TRP CB 553 -0.12 12.011 + 1594 opls_140 108 TRP HB1 553 0.06 1.008 + 1595 opls_140 108 TRP HB2 553 0.06 1.008 + 1596 opls_500 108 TRP CG 554 0.075 12.011 + 1597 opls_514 108 TRP CD1 555 -0.115 12.011 + 1598 opls_146 108 TRP HD1 555 0.115 1.008 + 1599 opls_501 108 TRP CD2 556 -0.055 12.011 + 1600 opls_503 108 TRP NE1 557 -0.57 14.0067 + 1601 opls_504 108 TRP HE1 557 0.42 1.008 + 1602 opls_502 108 TRP CE2 557 0.13 12.011 + 1603 opls_145 108 TRP CE3 558 -0.115 12.011 + 1604 opls_146 108 TRP HE3 558 0.115 1.008 + 1605 opls_145 108 TRP CZ2 559 -0.115 12.011 + 1606 opls_146 108 TRP HZ2 559 0.115 1.008 + 1607 opls_145 108 TRP CZ3 560 -0.115 12.011 + 1608 opls_146 108 TRP HZ3 560 0.115 1.008 + 1609 opls_145 108 TRP CH2 561 -0.115 12.011 + 1610 opls_146 108 TRP HH2 561 0.115 1.008 + 1611 opls_235 108 TRP C 562 0.5 12.011 + 1612 opls_236 108 TRP O 562 -0.5 15.9994 ; qtot 5 +; residue 109 VAL rtp VAL q 0.0 + 1613 opls_238 109 VAL N 563 -0.5 14.0067 + 1614 opls_241 109 VAL H 563 0.3 1.008 + 1615 opls_224B 109 VAL CA 563 0.14 12.011 + 1616 opls_140 109 VAL HA 563 0.06 1.008 + 1617 opls_137 109 VAL CB 564 -0.06 12.011 + 1618 opls_140 109 VAL HB 564 0.06 1.008 + 1619 opls_135 109 VAL CG1 565 -0.18 12.011 + 1620 opls_140 109 VAL HG11 565 0.06 1.008 + 1621 opls_140 109 VAL HG12 565 0.06 1.008 + 1622 opls_140 109 VAL HG13 565 0.06 1.008 + 1623 opls_135 109 VAL CG2 566 -0.18 12.011 + 1624 opls_140 109 VAL HG21 566 0.06 1.008 + 1625 opls_140 109 VAL HG22 566 0.06 1.008 + 1626 opls_140 109 VAL HG23 566 0.06 1.008 + 1627 opls_235 109 VAL C 567 0.5 12.011 + 1628 opls_236 109 VAL O 567 -0.5 15.9994 ; qtot 5 +; residue 110 ALA rtp ALA q 0.0 + 1629 opls_238 110 ALA N 568 -0.5 14.0067 + 1630 opls_241 110 ALA H 568 0.3 1.008 + 1631 opls_224B 110 ALA CA 568 0.14 12.011 + 1632 opls_140 110 ALA HA 568 0.06 1.008 + 1633 opls_135 110 ALA CB 569 -0.18 12.011 + 1634 opls_140 110 ALA HB1 569 0.06 1.008 + 1635 opls_140 110 ALA HB2 569 0.06 1.008 + 1636 opls_140 110 ALA HB3 569 0.06 1.008 + 1637 opls_235 110 ALA C 570 0.5 12.011 + 1638 opls_236 110 ALA O 570 -0.5 15.9994 ; qtot 5 +; residue 111 TRP rtp TRP q 0.0 + 1639 opls_238 111 TRP N 571 -0.5 14.0067 + 1640 opls_241 111 TRP H 571 0.3 1.008 + 1641 opls_224B 111 TRP CA 571 0.14 12.011 + 1642 opls_140 111 TRP HA 571 0.06 1.008 + 1643 opls_136 111 TRP CB 572 -0.12 12.011 + 1644 opls_140 111 TRP HB1 572 0.06 1.008 + 1645 opls_140 111 TRP HB2 572 0.06 1.008 + 1646 opls_500 111 TRP CG 573 0.075 12.011 + 1647 opls_514 111 TRP CD1 574 -0.115 12.011 + 1648 opls_146 111 TRP HD1 574 0.115 1.008 + 1649 opls_501 111 TRP CD2 575 -0.055 12.011 + 1650 opls_503 111 TRP NE1 576 -0.57 14.0067 + 1651 opls_504 111 TRP HE1 576 0.42 1.008 + 1652 opls_502 111 TRP CE2 576 0.13 12.011 + 1653 opls_145 111 TRP CE3 577 -0.115 12.011 + 1654 opls_146 111 TRP HE3 577 0.115 1.008 + 1655 opls_145 111 TRP CZ2 578 -0.115 12.011 + 1656 opls_146 111 TRP HZ2 578 0.115 1.008 + 1657 opls_145 111 TRP CZ3 579 -0.115 12.011 + 1658 opls_146 111 TRP HZ3 579 0.115 1.008 + 1659 opls_145 111 TRP CH2 580 -0.115 12.011 + 1660 opls_146 111 TRP HH2 580 0.115 1.008 + 1661 opls_235 111 TRP C 581 0.5 12.011 + 1662 opls_236 111 TRP O 581 -0.5 15.9994 ; qtot 5 +; residue 112 ARG rtp ARG q +1.0 + 1663 opls_238 112 ARG N 582 -0.5 14.0067 + 1664 opls_241 112 ARG H 582 0.3 1.008 + 1665 opls_224B 112 ARG CA 582 0.14 12.011 + 1666 opls_140 112 ARG HA 582 0.06 1.008 + 1667 opls_136 112 ARG CB 583 -0.12 12.011 + 1668 opls_140 112 ARG HB1 583 0.06 1.008 + 1669 opls_140 112 ARG HB2 583 0.06 1.008 + 1670 opls_308 112 ARG CG 584 -0.05 12.011 + 1671 opls_140 112 ARG HG1 584 0.06 1.008 + 1672 opls_140 112 ARG HG2 584 0.06 1.008 + 1673 opls_307 112 ARG CD 585 0.19 12.011 + 1674 opls_140 112 ARG HD1 585 0.06 1.008 + 1675 opls_140 112 ARG HD2 585 0.06 1.008 + 1676 opls_303 112 ARG NE 586 -0.7 14.0067 + 1677 opls_304 112 ARG HE 586 0.44 1.008 + 1678 opls_302 112 ARG CZ 586 0.64 12.011 + 1679 opls_300 112 ARG NH1 587 -0.8 14.0067 + 1680 opls_301 112 ARG HH11 587 0.46 1.008 + 1681 opls_301 112 ARG HH12 587 0.46 1.008 + 1682 opls_300 112 ARG NH2 588 -0.8 14.0067 + 1683 opls_301 112 ARG HH21 588 0.46 1.008 + 1684 opls_301 112 ARG HH22 588 0.46 1.008 + 1685 opls_235 112 ARG C 589 0.5 12.011 + 1686 opls_236 112 ARG O 589 -0.5 15.9994 ; qtot 6 +; residue 113 ASN rtp ASN q 0.0 + 1687 opls_238 113 ASN N 590 -0.5 14.0067 + 1688 opls_241 113 ASN H 590 0.3 1.008 + 1689 opls_224B 113 ASN CA 591 0.14 12.011 + 1690 opls_140 113 ASN HA 591 0.06 1.008 + 1691 opls_136 113 ASN CB 592 -0.12 12.011 + 1692 opls_140 113 ASN HB1 592 0.06 1.008 + 1693 opls_140 113 ASN HB2 592 0.06 1.008 + 1694 opls_235 113 ASN CG 593 0.5 12.011 + 1695 opls_236 113 ASN OD1 593 -0.5 15.9994 + 1696 opls_237 113 ASN ND2 594 -0.76 14.0067 + 1697 opls_240 113 ASN HD21 594 0.38 1.008 + 1698 opls_240 113 ASN HD22 594 0.38 1.008 + 1699 opls_235 113 ASN C 595 0.5 12.011 + 1700 opls_236 113 ASN O 595 -0.5 15.9994 ; qtot 6 +; residue 114 ARG rtp ARG q +1.0 + 1701 opls_238 114 ARG N 596 -0.5 14.0067 + 1702 opls_241 114 ARG H 596 0.3 1.008 + 1703 opls_224B 114 ARG CA 596 0.14 12.011 + 1704 opls_140 114 ARG HA 596 0.06 1.008 + 1705 opls_136 114 ARG CB 597 -0.12 12.011 + 1706 opls_140 114 ARG HB1 597 0.06 1.008 + 1707 opls_140 114 ARG HB2 597 0.06 1.008 + 1708 opls_308 114 ARG CG 598 -0.05 12.011 + 1709 opls_140 114 ARG HG1 598 0.06 1.008 + 1710 opls_140 114 ARG HG2 598 0.06 1.008 + 1711 opls_307 114 ARG CD 599 0.19 12.011 + 1712 opls_140 114 ARG HD1 599 0.06 1.008 + 1713 opls_140 114 ARG HD2 599 0.06 1.008 + 1714 opls_303 114 ARG NE 600 -0.7 14.0067 + 1715 opls_304 114 ARG HE 600 0.44 1.008 + 1716 opls_302 114 ARG CZ 600 0.64 12.011 + 1717 opls_300 114 ARG NH1 601 -0.8 14.0067 + 1718 opls_301 114 ARG HH11 601 0.46 1.008 + 1719 opls_301 114 ARG HH12 601 0.46 1.008 + 1720 opls_300 114 ARG NH2 602 -0.8 14.0067 + 1721 opls_301 114 ARG HH21 602 0.46 1.008 + 1722 opls_301 114 ARG HH22 602 0.46 1.008 + 1723 opls_235 114 ARG C 603 0.5 12.011 + 1724 opls_236 114 ARG O 603 -0.5 15.9994 ; qtot 7 +; residue 115 CYS rtp CYS2 q 0.0 + 1725 opls_238 115 CYS N 604 -0.5 14.0067 + 1726 opls_241 115 CYS H 604 0.3 1.008 + 1727 opls_224B 115 CYS CA 604 0.14 12.011 + 1728 opls_140 115 CYS HA 604 0.06 1.008 + 1729 opls_214 115 CYS CB 605 0.0975 12.011 + 1730 opls_140 115 CYS HB1 605 0.06 1.008 + 1731 opls_140 115 CYS HB2 605 0.06 1.008 + 1732 opls_203 115 CYS SG 605 -0.2175 32.06 + 1733 opls_235 115 CYS C 606 0.5 12.011 + 1734 opls_236 115 CYS O 606 -0.5 15.9994 ; qtot 7 +; residue 116 LYS rtp LYSH q +1.0 + 1735 opls_238 116 LYS N 607 -0.5 14.0067 + 1736 opls_241 116 LYS H 607 0.3 1.008 + 1737 opls_224B 116 LYS CA 607 0.14 12.011 + 1738 opls_140 116 LYS HA 607 0.06 1.008 + 1739 opls_136 116 LYS CB 608 -0.12 12.011 + 1740 opls_140 116 LYS HB1 608 0.06 1.008 + 1741 opls_140 116 LYS HB2 608 0.06 1.008 + 1742 opls_136 116 LYS CG 609 -0.12 12.011 + 1743 opls_140 116 LYS HG1 609 0.06 1.008 + 1744 opls_140 116 LYS HG2 609 0.06 1.008 + 1745 opls_136 116 LYS CD 610 -0.12 12.011 + 1746 opls_140 116 LYS HD1 610 0.06 1.008 + 1747 opls_140 116 LYS HD2 610 0.06 1.008 + 1748 opls_292 116 LYS CE 611 0.19 12.011 + 1749 opls_140 116 LYS HE1 611 0.06 1.008 + 1750 opls_140 116 LYS HE2 611 0.06 1.008 + 1751 opls_287 116 LYS NZ 612 -0.3 14.0067 + 1752 opls_290 116 LYS HZ1 612 0.33 1.008 + 1753 opls_290 116 LYS HZ2 612 0.33 1.008 + 1754 opls_290 116 LYS HZ3 612 0.33 1.008 + 1755 opls_235 116 LYS C 613 0.5 12.011 + 1756 opls_236 116 LYS O 613 -0.5 15.9994 ; qtot 8 +; residue 117 GLY rtp GLY q 0.0 + 1757 opls_238 117 GLY N 614 -0.5 14.0067 + 1758 opls_241 117 GLY H 614 0.3 1.008 + 1759 opls_223B 117 GLY CA 614 0.08 12.011 + 1760 opls_140 117 GLY HA1 614 0.06 1.008 + 1761 opls_140 117 GLY HA2 614 0.06 1.008 + 1762 opls_235 117 GLY C 615 0.5 12.011 + 1763 opls_236 117 GLY O 615 -0.5 15.9994 ; qtot 8 +; residue 118 THR rtp THR q 0.0 + 1764 opls_238 118 THR N 616 -0.5 14.0067 + 1765 opls_241 118 THR H 616 0.3 1.008 + 1766 opls_224B 118 THR CA 616 0.14 12.011 + 1767 opls_140 118 THR HA 616 0.06 1.008 + 1768 opls_158 118 THR CB 617 0.205 12.011 + 1769 opls_140 118 THR HB 617 0.06 1.008 + 1770 opls_154 118 THR OG1 617 -0.683 15.9994 + 1771 opls_155 118 THR HG1 617 0.418 1.008 + 1772 opls_135 118 THR CG2 618 -0.18 12.011 + 1773 opls_140 118 THR HG21 618 0.06 1.008 + 1774 opls_140 118 THR HG22 618 0.06 1.008 + 1775 opls_140 118 THR HG23 618 0.06 1.008 + 1776 opls_235 118 THR C 619 0.5 12.011 + 1777 opls_236 118 THR O 619 -0.5 15.9994 ; qtot 8 +; residue 119 ASP rtp ASP q -1.0 + 1778 opls_238 119 ASP N 620 -0.5 14.0067 + 1779 opls_241 119 ASP H 620 0.3 1.008 + 1780 opls_224B 119 ASP CA 620 0.14 12.011 + 1781 opls_140 119 ASP HA 620 0.06 1.008 + 1782 opls_274 119 ASP CB 621 -0.22 12.011 + 1783 opls_140 119 ASP HB1 621 0.06 1.008 + 1784 opls_140 119 ASP HB2 621 0.06 1.008 + 1785 opls_271 119 ASP CG 622 0.7 12.011 + 1786 opls_272 119 ASP OD1 622 -0.8 15.9994 + 1787 opls_272 119 ASP OD2 622 -0.8 15.9994 + 1788 opls_235 119 ASP C 623 0.5 12.011 + 1789 opls_236 119 ASP O 623 -0.5 15.9994 ; qtot 7 +; residue 120 VAL rtp VAL q 0.0 + 1790 opls_238 120 VAL N 624 -0.5 14.0067 + 1791 opls_241 120 VAL H 624 0.3 1.008 + 1792 opls_224B 120 VAL CA 624 0.14 12.011 + 1793 opls_140 120 VAL HA 624 0.06 1.008 + 1794 opls_137 120 VAL CB 625 -0.06 12.011 + 1795 opls_140 120 VAL HB 625 0.06 1.008 + 1796 opls_135 120 VAL CG1 626 -0.18 12.011 + 1797 opls_140 120 VAL HG11 626 0.06 1.008 + 1798 opls_140 120 VAL HG12 626 0.06 1.008 + 1799 opls_140 120 VAL HG13 626 0.06 1.008 + 1800 opls_135 120 VAL CG2 627 -0.18 12.011 + 1801 opls_140 120 VAL HG21 627 0.06 1.008 + 1802 opls_140 120 VAL HG22 627 0.06 1.008 + 1803 opls_140 120 VAL HG23 627 0.06 1.008 + 1804 opls_235 120 VAL C 628 0.5 12.011 + 1805 opls_236 120 VAL O 628 -0.5 15.9994 ; qtot 7 +; residue 121 GLN rtp GLN q 0.0 + 1806 opls_238 121 GLN N 629 -0.5 14.0067 + 1807 opls_241 121 GLN H 629 0.3 1.008 + 1808 opls_224B 121 GLN CA 630 0.14 12.011 + 1809 opls_140 121 GLN HA 630 0.06 1.008 + 1810 opls_136 121 GLN CB 631 -0.12 12.011 + 1811 opls_140 121 GLN HB1 631 0.06 1.008 + 1812 opls_140 121 GLN HB2 631 0.06 1.008 + 1813 opls_136 121 GLN CG 632 -0.12 12.011 + 1814 opls_140 121 GLN HG1 632 0.06 1.008 + 1815 opls_140 121 GLN HG2 632 0.06 1.008 + 1816 opls_235 121 GLN CD 633 0.5 12.011 + 1817 opls_236 121 GLN OE1 633 -0.5 15.9994 + 1818 opls_237 121 GLN NE2 634 -0.76 14.0067 + 1819 opls_240 121 GLN HE21 634 0.38 1.008 + 1820 opls_240 121 GLN HE22 634 0.38 1.008 + 1821 opls_235 121 GLN C 635 0.5 12.011 + 1822 opls_236 121 GLN O 635 -0.5 15.9994 ; qtot 7 +; residue 122 ALA rtp ALA q 0.0 + 1823 opls_238 122 ALA N 636 -0.5 14.0067 + 1824 opls_241 122 ALA H 636 0.3 1.008 + 1825 opls_224B 122 ALA CA 636 0.14 12.011 + 1826 opls_140 122 ALA HA 636 0.06 1.008 + 1827 opls_135 122 ALA CB 637 -0.18 12.011 + 1828 opls_140 122 ALA HB1 637 0.06 1.008 + 1829 opls_140 122 ALA HB2 637 0.06 1.008 + 1830 opls_140 122 ALA HB3 637 0.06 1.008 + 1831 opls_235 122 ALA C 638 0.5 12.011 + 1832 opls_236 122 ALA O 638 -0.5 15.9994 ; qtot 7 +; residue 123 TRP rtp TRP q 0.0 + 1833 opls_238 123 TRP N 639 -0.5 14.0067 + 1834 opls_241 123 TRP H 639 0.3 1.008 + 1835 opls_224B 123 TRP CA 639 0.14 12.011 + 1836 opls_140 123 TRP HA 639 0.06 1.008 + 1837 opls_136 123 TRP CB 640 -0.12 12.011 + 1838 opls_140 123 TRP HB1 640 0.06 1.008 + 1839 opls_140 123 TRP HB2 640 0.06 1.008 + 1840 opls_500 123 TRP CG 641 0.075 12.011 + 1841 opls_514 123 TRP CD1 642 -0.115 12.011 + 1842 opls_146 123 TRP HD1 642 0.115 1.008 + 1843 opls_501 123 TRP CD2 643 -0.055 12.011 + 1844 opls_503 123 TRP NE1 644 -0.57 14.0067 + 1845 opls_504 123 TRP HE1 644 0.42 1.008 + 1846 opls_502 123 TRP CE2 644 0.13 12.011 + 1847 opls_145 123 TRP CE3 645 -0.115 12.011 + 1848 opls_146 123 TRP HE3 645 0.115 1.008 + 1849 opls_145 123 TRP CZ2 646 -0.115 12.011 + 1850 opls_146 123 TRP HZ2 646 0.115 1.008 + 1851 opls_145 123 TRP CZ3 647 -0.115 12.011 + 1852 opls_146 123 TRP HZ3 647 0.115 1.008 + 1853 opls_145 123 TRP CH2 648 -0.115 12.011 + 1854 opls_146 123 TRP HH2 648 0.115 1.008 + 1855 opls_235 123 TRP C 649 0.5 12.011 + 1856 opls_236 123 TRP O 649 -0.5 15.9994 ; qtot 7 +; residue 124 ILE rtp ILE q 0.0 + 1857 opls_238 124 ILE N 650 -0.5 14.0067 + 1858 opls_241 124 ILE H 650 0.3 1.008 + 1859 opls_224B 124 ILE CA 650 0.14 12.011 + 1860 opls_140 124 ILE HA 650 0.06 1.008 + 1861 opls_137 124 ILE CB 651 -0.06 12.011 + 1862 opls_140 124 ILE HB 651 0.06 1.008 + 1863 opls_136 124 ILE CG1 652 -0.12 12.011 + 1864 opls_140 124 ILE HG11 652 0.06 1.008 + 1865 opls_140 124 ILE HG12 652 0.06 1.008 + 1866 opls_135 124 ILE CG2 653 -0.18 12.011 + 1867 opls_140 124 ILE HG21 653 0.06 1.008 + 1868 opls_140 124 ILE HG22 653 0.06 1.008 + 1869 opls_140 124 ILE HG23 653 0.06 1.008 + 1870 opls_135 124 ILE CD 654 -0.18 12.011 + 1871 opls_140 124 ILE HD1 654 0.06 1.008 + 1872 opls_140 124 ILE HD2 654 0.06 1.008 + 1873 opls_140 124 ILE HD3 654 0.06 1.008 + 1874 opls_235 124 ILE C 655 0.5 12.011 + 1875 opls_236 124 ILE O 655 -0.5 15.9994 ; qtot 7 +; residue 125 ARG rtp ARG q +1.0 + 1876 opls_238 125 ARG N 656 -0.5 14.0067 + 1877 opls_241 125 ARG H 656 0.3 1.008 + 1878 opls_224B 125 ARG CA 656 0.14 12.011 + 1879 opls_140 125 ARG HA 656 0.06 1.008 + 1880 opls_136 125 ARG CB 657 -0.12 12.011 + 1881 opls_140 125 ARG HB1 657 0.06 1.008 + 1882 opls_140 125 ARG HB2 657 0.06 1.008 + 1883 opls_308 125 ARG CG 658 -0.05 12.011 + 1884 opls_140 125 ARG HG1 658 0.06 1.008 + 1885 opls_140 125 ARG HG2 658 0.06 1.008 + 1886 opls_307 125 ARG CD 659 0.19 12.011 + 1887 opls_140 125 ARG HD1 659 0.06 1.008 + 1888 opls_140 125 ARG HD2 659 0.06 1.008 + 1889 opls_303 125 ARG NE 660 -0.7 14.0067 + 1890 opls_304 125 ARG HE 660 0.44 1.008 + 1891 opls_302 125 ARG CZ 660 0.64 12.011 + 1892 opls_300 125 ARG NH1 661 -0.8 14.0067 + 1893 opls_301 125 ARG HH11 661 0.46 1.008 + 1894 opls_301 125 ARG HH12 661 0.46 1.008 + 1895 opls_300 125 ARG NH2 662 -0.8 14.0067 + 1896 opls_301 125 ARG HH21 662 0.46 1.008 + 1897 opls_301 125 ARG HH22 662 0.46 1.008 + 1898 opls_235 125 ARG C 663 0.5 12.011 + 1899 opls_236 125 ARG O 663 -0.5 15.9994 ; qtot 8 +; residue 126 GLY rtp GLY q 0.0 + 1900 opls_238 126 GLY N 664 -0.5 14.0067 + 1901 opls_241 126 GLY H 664 0.3 1.008 + 1902 opls_223B 126 GLY CA 664 0.08 12.011 + 1903 opls_140 126 GLY HA1 664 0.06 1.008 + 1904 opls_140 126 GLY HA2 664 0.06 1.008 + 1905 opls_235 126 GLY C 665 0.5 12.011 + 1906 opls_236 126 GLY O 665 -0.5 15.9994 ; qtot 8 +; residue 127 CYS rtp CYS2 q 0.0 + 1907 opls_238 127 CYS N 666 -0.5 14.0067 + 1908 opls_241 127 CYS H 666 0.3 1.008 + 1909 opls_224B 127 CYS CA 666 0.14 12.011 + 1910 opls_140 127 CYS HA 666 0.06 1.008 + 1911 opls_214 127 CYS CB 667 0.0975 12.011 + 1912 opls_140 127 CYS HB1 667 0.06 1.008 + 1913 opls_140 127 CYS HB2 667 0.06 1.008 + 1914 opls_203 127 CYS SG 667 -0.2175 32.06 + 1915 opls_235 127 CYS C 668 0.5 12.011 + 1916 opls_236 127 CYS O 668 -0.5 15.9994 ; qtot 8 +; residue 128 ARG rtp ARG q +1.0 + 1917 opls_238 128 ARG N 669 -0.5 14.0067 + 1918 opls_241 128 ARG H 669 0.3 1.008 + 1919 opls_224B 128 ARG CA 669 0.14 12.011 + 1920 opls_140 128 ARG HA 669 0.06 1.008 + 1921 opls_136 128 ARG CB 670 -0.12 12.011 + 1922 opls_140 128 ARG HB1 670 0.06 1.008 + 1923 opls_140 128 ARG HB2 670 0.06 1.008 + 1924 opls_308 128 ARG CG 671 -0.05 12.011 + 1925 opls_140 128 ARG HG1 671 0.06 1.008 + 1926 opls_140 128 ARG HG2 671 0.06 1.008 + 1927 opls_307 128 ARG CD 672 0.19 12.011 + 1928 opls_140 128 ARG HD1 672 0.06 1.008 + 1929 opls_140 128 ARG HD2 672 0.06 1.008 + 1930 opls_303 128 ARG NE 673 -0.7 14.0067 + 1931 opls_304 128 ARG HE 673 0.44 1.008 + 1932 opls_302 128 ARG CZ 673 0.64 12.011 + 1933 opls_300 128 ARG NH1 674 -0.8 14.0067 + 1934 opls_301 128 ARG HH11 674 0.46 1.008 + 1935 opls_301 128 ARG HH12 674 0.46 1.008 + 1936 opls_300 128 ARG NH2 675 -0.8 14.0067 + 1937 opls_301 128 ARG HH21 675 0.46 1.008 + 1938 opls_301 128 ARG HH22 675 0.46 1.008 + 1939 opls_235 128 ARG C 676 0.5 12.011 + 1940 opls_236 128 ARG O 676 -0.5 15.9994 ; qtot 9 +; residue 129 LEU rtp LEU q -1.0 + 1941 opls_238 129 LEU N 677 -0.5 14.0067 + 1942 opls_241 129 LEU H 677 0.3 1.008 + 1943 opls_283 129 LEU CA 677 0.04 12.011 + 1944 opls_140 129 LEU HA 677 0.06 1.008 + 1945 opls_136 129 LEU CB 678 -0.12 12.011 + 1946 opls_140 129 LEU HB1 678 0.06 1.008 + 1947 opls_140 129 LEU HB2 678 0.06 1.008 + 1948 opls_137 129 LEU CG 679 -0.06 12.011 + 1949 opls_140 129 LEU HG 679 0.06 1.008 + 1950 opls_135 129 LEU CD1 680 -0.18 12.011 + 1951 opls_140 129 LEU HD11 680 0.06 1.008 + 1952 opls_140 129 LEU HD12 680 0.06 1.008 + 1953 opls_140 129 LEU HD13 680 0.06 1.008 + 1954 opls_135 129 LEU CD2 681 -0.18 12.011 + 1955 opls_140 129 LEU HD21 681 0.06 1.008 + 1956 opls_140 129 LEU HD22 681 0.06 1.008 + 1957 opls_140 129 LEU HD23 681 0.06 1.008 + 1958 opls_271 129 LEU C 682 0.7 12.011 + 1959 opls_272 129 LEU O1 682 -0.8 15.9994 + 1960 opls_272 129 LEU O2 682 -0.8 15.9994 ; qtot 8 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 1 3 1 + 1 4 1 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1 + 185 187 1 + 185 203 1 + 187 188 1 + 187 189 1 + 187 190 1 + 190 191 1 + 190 192 1 + 190 193 1 + 193 194 1 + 193 195 1 + 193 196 1 + 196 197 1 + 196 198 1 + 196 199 1 + 199 200 1 + 199 201 1 + 199 202 1 + 203 204 1 + 203 205 1 + 205 206 1 + 205 207 1 + 207 208 1 + 207 209 1 + 207 227 1 + 209 210 1 + 209 211 1 + 209 212 1 + 212 213 1 + 212 214 1 + 212 215 1 + 215 216 1 + 215 217 1 + 215 218 1 + 218 219 1 + 218 220 1 + 220 221 1 + 220 224 1 + 221 222 1 + 221 223 1 + 224 225 1 + 224 226 1 + 227 228 1 + 227 229 1 + 229 230 1 + 229 231 1 + 231 232 1 + 231 233 1 + 231 244 1 + 233 234 1 + 233 235 1 + 233 236 1 + 236 237 1 + 236 238 1 + 237 240 1 + 238 239 1 + 238 242 1 + 240 241 1 + 240 242 1 + 242 243 1 + 244 245 1 + 244 246 1 + 246 247 1 + 246 248 1 + 248 249 1 + 248 250 1 + 248 251 1 + 251 252 1 + 251 253 1 + 253 254 1 + 253 255 1 + 255 256 1 + 255 257 1 + 255 270 1 + 257 258 1 + 257 259 1 + 257 260 1 + 260 261 1 + 260 262 1 + 260 266 1 + 262 263 1 + 262 264 1 + 262 265 1 + 266 267 1 + 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improper_Z_N_X_Y + 207 229 227 228 1 improper_O_C_X_Y + 215 220 218 219 1 improper_Z_N_X_Y + 218 221 220 224 1 improper_O_C_X_Y + 220 222 221 223 1 improper_Z_N_X_Y + 220 225 224 226 1 improper_Z_N_X_Y + 227 231 229 230 1 improper_Z_N_X_Y + 231 246 244 245 1 improper_O_C_X_Y + 233 236 238 237 1 improper_Z_CA_X_Y + 236 242 238 239 1 improper_Z_CA_X_Y + 237 242 240 241 1 improper_Z_CA_X_Y + 240 238 242 243 1 improper_Z_N_X_Y + 244 248 246 247 1 improper_Z_N_X_Y + 248 253 251 252 1 improper_O_C_X_Y + 251 255 253 254 1 improper_Z_N_X_Y + 255 272 270 271 1 improper_O_C_X_Y + 270 274 272 273 1 improper_Z_N_X_Y + 274 284 282 283 1 improper_O_C_X_Y + 276 280 279 281 1 improper_O_C_X_Y + 282 286 284 285 1 improper_Z_N_X_Y + 286 298 296 297 1 improper_O_C_X_Y + 288 293 291 292 1 improper_O_C_X_Y + 291 294 293 295 1 improper_Z_N_X_Y + 296 300 298 299 1 improper_Z_N_X_Y + 300 319 317 318 1 improper_O_C_X_Y + 302 305 308 306 1 improper_Z_CA_X_Y + 305 310 306 307 1 improper_Z_CA_X_Y + 305 312 308 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422 420 421 1 improper_O_C_X_Y + 412 417 415 416 1 improper_O_C_X_Y + 415 418 417 419 1 improper_Z_N_X_Y + 420 424 422 423 1 improper_Z_N_X_Y + 424 446 444 445 1 improper_O_C_X_Y + 426 429 432 430 1 improper_Z_CA_X_Y + 429 433 430 431 1 improper_Z_CA_X_Y + 430 435 433 434 1 improper_Z_N_X_Y + 435 442 438 439 1 improper_Z_CA_X_Y + 437 436 432 440 1 improper_Z_CA_X_Y + 438 440 442 443 1 improper_Z_CA_X_Y + 441 440 436 442 1 improper_Z_CA_X_Y + 444 448 446 447 1 improper_Z_N_X_Y + 448 462 460 461 1 improper_O_C_X_Y + 460 464 462 463 1 improper_Z_N_X_Y + 464 472 470 471 1 improper_O_C_X_Y + 470 474 472 473 1 improper_Z_N_X_Y + 474 482 480 481 1 improper_O_C_X_Y + 480 484 482 483 1 improper_Z_N_X_Y + 484 492 490 491 1 improper_O_C_X_Y + 490 494 492 493 1 improper_Z_N_X_Y + 494 514 512 513 1 improper_O_C_X_Y + 512 516 514 515 1 improper_Z_N_X_Y + 516 534 532 533 1 improper_O_C_X_Y + 518 521 524 522 1 improper_Z_CA_X_Y + 521 526 522 523 1 improper_Z_CA_X_Y + 521 528 524 525 1 improper_Z_CA_X_Y + 522 530 526 527 1 improper_Z_CA_X_Y + 524 530 528 529 1 improper_Z_CA_X_Y + 526 528 530 531 1 improper_Z_CA_X_Y + 532 536 534 535 1 improper_Z_N_X_Y + 536 549 547 548 1 improper_O_C_X_Y + 541 545 544 546 1 improper_O_C_X_Y + 547 551 549 550 1 improper_Z_N_X_Y + 551 560 558 559 1 improper_O_C_X_Y + 558 562 560 561 1 improper_Z_N_X_Y + 562 574 572 573 1 improper_O_C_X_Y + 564 569 567 568 1 improper_O_C_X_Y + 567 570 569 571 1 improper_Z_N_X_Y + 572 576 574 575 1 improper_Z_N_X_Y + 576 594 592 593 1 improper_O_C_X_Y + 578 581 584 582 1 improper_Z_CA_X_Y + 581 586 582 583 1 improper_Z_CA_X_Y + 581 588 584 585 1 improper_Z_CA_X_Y + 582 590 586 587 1 improper_Z_CA_X_Y + 584 590 588 589 1 improper_Z_CA_X_Y + 586 588 590 591 1 improper_Z_CA_X_Y + 592 596 594 595 1 improper_Z_N_X_Y + 596 608 606 607 1 improper_O_C_X_Y + 598 603 601 602 1 improper_O_C_X_Y + 601 604 603 605 1 improper_Z_N_X_Y + 606 610 608 609 1 improper_Z_N_X_Y + 610 622 620 621 1 improper_O_C_X_Y + 620 624 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870 868 869 1 improper_Z_N_X_Y + 870 887 885 886 1 improper_O_C_X_Y + 885 889 887 888 1 improper_Z_N_X_Y + 889 901 899 900 1 improper_O_C_X_Y + 891 896 894 895 1 improper_O_C_X_Y + 894 897 896 898 1 improper_Z_N_X_Y + 899 903 901 902 1 improper_Z_N_X_Y + 903 912 910 911 1 improper_O_C_X_Y + 910 914 912 913 1 improper_Z_N_X_Y + 914 936 934 935 1 improper_O_C_X_Y + 922 927 925 926 1 improper_Z_N_X_Y + 925 928 927 931 1 improper_O_C_X_Y + 927 929 928 930 1 improper_Z_N_X_Y + 927 932 931 933 1 improper_Z_N_X_Y + 934 938 936 937 1 improper_Z_N_X_Y + 938 960 958 959 1 improper_O_C_X_Y + 940 943 946 944 1 improper_Z_CA_X_Y + 943 947 944 945 1 improper_Z_CA_X_Y + 944 949 947 948 1 improper_Z_N_X_Y + 949 956 952 953 1 improper_Z_CA_X_Y + 951 950 946 954 1 improper_Z_CA_X_Y + 952 954 956 957 1 improper_Z_CA_X_Y + 955 954 950 956 1 improper_Z_CA_X_Y + 958 962 960 961 1 improper_Z_N_X_Y + 962 984 982 983 1 improper_O_C_X_Y + 964 967 970 968 1 improper_Z_CA_X_Y + 967 971 968 969 1 improper_Z_CA_X_Y + 968 973 971 972 1 improper_Z_N_X_Y + 973 980 976 977 1 improper_Z_CA_X_Y + 975 974 970 978 1 improper_Z_CA_X_Y + 976 978 980 981 1 improper_Z_CA_X_Y + 979 978 974 980 1 improper_Z_CA_X_Y + 982 986 984 985 1 improper_Z_N_X_Y + 986 994 992 993 1 improper_O_C_X_Y + 992 996 994 995 1 improper_Z_N_X_Y + 996 1008 1006 1007 1 improper_O_C_X_Y + 998 1003 1001 1002 1 improper_O_C_X_Y + 1001 1004 1003 1005 1 improper_Z_N_X_Y + 1006 1010 1008 1009 1 improper_Z_N_X_Y + 1010 1020 1018 1019 1 improper_O_C_X_Y + 1012 1016 1015 1017 1 improper_O_C_X_Y + 1018 1022 1020 1021 1 improper_Z_N_X_Y + 1022 1027 1025 1026 1 improper_O_C_X_Y + 1025 1029 1027 1028 1 improper_Z_N_X_Y + 1029 1051 1049 1050 1 improper_O_C_X_Y + 1037 1042 1040 1041 1 improper_Z_N_X_Y + 1040 1043 1042 1046 1 improper_O_C_X_Y + 1042 1044 1043 1045 1 improper_Z_N_X_Y + 1042 1047 1046 1048 1 improper_Z_N_X_Y + 1049 1053 1051 1052 1 improper_Z_N_X_Y + 1053 1065 1063 1064 1 improper_O_C_X_Y + 1063 1066 1065 1074 1 improper_Z_N_X_Y + 1066 1079 1077 1078 1 improper_O_C_X_Y + 1077 1081 1079 1080 1 improper_Z_N_X_Y + 1081 1086 1084 1085 1 improper_O_C_X_Y + 1084 1088 1086 1087 1 improper_Z_N_X_Y + 1088 1097 1095 1096 1 improper_O_C_X_Y + 1095 1099 1097 1098 1 improper_Z_N_X_Y + 1099 1121 1119 1120 1 improper_O_C_X_Y + 1107 1112 1110 1111 1 improper_Z_N_X_Y + 1110 1113 1112 1116 1 improper_O_C_X_Y + 1112 1114 1113 1115 1 improper_Z_N_X_Y + 1112 1117 1116 1118 1 improper_Z_N_X_Y + 1119 1123 1121 1122 1 improper_Z_N_X_Y + 1123 1135 1133 1134 1 improper_O_C_X_Y + 1125 1130 1128 1129 1 improper_O_C_X_Y + 1128 1131 1130 1132 1 improper_Z_N_X_Y + 1133 1137 1135 1136 1 improper_Z_N_X_Y + 1137 1154 1152 1153 1 improper_O_C_X_Y + 1152 1156 1154 1155 1 improper_Z_N_X_Y + 1156 1164 1162 1163 1 improper_O_C_X_Y + 1162 1166 1164 1165 1 improper_Z_N_X_Y + 1166 1178 1176 1177 1 improper_O_C_X_Y + 1168 1173 1171 1172 1 improper_O_C_X_Y + 1171 1174 1173 1175 1 improper_Z_N_X_Y + 1176 1180 1178 1179 1 improper_Z_N_X_Y + 1180 1197 1195 1196 1 improper_O_C_X_Y + 1195 1198 1197 1206 1 improper_Z_N_X_Y + 1198 1211 1209 1210 1 improper_O_C_X_Y + 1209 1213 1211 1212 1 improper_Z_N_X_Y + 1213 1221 1219 1220 1 improper_O_C_X_Y + 1219 1223 1221 1222 1 improper_Z_N_X_Y + 1223 1232 1230 1231 1 improper_O_C_X_Y + 1230 1234 1232 1233 1 improper_Z_N_X_Y + 1234 1242 1240 1241 1 improper_O_C_X_Y + 1240 1244 1242 1243 1 improper_Z_N_X_Y + 1244 1261 1259 1260 1 improper_O_C_X_Y + 1259 1263 1261 1262 1 improper_Z_N_X_Y + 1263 1280 1278 1279 1 improper_O_C_X_Y + 1278 1282 1280 1281 1 improper_Z_N_X_Y + 1282 1291 1289 1290 1 improper_O_C_X_Y + 1289 1293 1291 1292 1 improper_Z_N_X_Y + 1293 1302 1300 1301 1 improper_O_C_X_Y + 1300 1304 1302 1303 1 improper_Z_N_X_Y + 1304 1314 1312 1313 1 improper_O_C_X_Y + 1306 1310 1309 1311 1 improper_O_C_X_Y + 1312 1316 1314 1315 1 improper_Z_N_X_Y + 1316 1333 1331 1332 1 improper_O_C_X_Y + 1331 1335 1333 1334 1 improper_Z_N_X_Y + 1335 1347 1345 1346 1 improper_O_C_X_Y + 1345 1349 1347 1348 1 improper_Z_N_X_Y + 1349 1357 1355 1356 1 improper_O_C_X_Y + 1355 1359 1357 1358 1 improper_Z_N_X_Y + 1359 1368 1366 1367 1 improper_O_C_X_Y + 1366 1370 1368 1369 1 improper_Z_N_X_Y + 1370 1384 1382 1383 1 improper_O_C_X_Y + 1382 1386 1384 1385 1 improper_Z_N_X_Y + 1386 1398 1396 1397 1 improper_O_C_X_Y + 1388 1393 1391 1392 1 improper_O_C_X_Y + 1391 1394 1393 1395 1 improper_Z_N_X_Y + 1396 1400 1398 1399 1 improper_Z_N_X_Y + 1400 1408 1406 1407 1 improper_O_C_X_Y + 1406 1410 1408 1409 1 improper_Z_N_X_Y + 1410 1418 1416 1417 1 improper_O_C_X_Y + 1416 1420 1418 1419 1 improper_Z_N_X_Y + 1420 1440 1438 1439 1 improper_O_C_X_Y + 1438 1442 1440 1441 1 improper_Z_N_X_Y + 1442 1462 1460 1461 1 improper_O_C_X_Y + 1460 1464 1462 1463 1 improper_Z_N_X_Y + 1464 1481 1479 1480 1 improper_O_C_X_Y + 1479 1483 1481 1482 1 improper_Z_N_X_Y + 1483 1497 1495 1496 1 improper_O_C_X_Y + 1495 1499 1497 1498 1 improper_Z_N_X_Y + 1499 1508 1506 1507 1 improper_O_C_X_Y + 1506 1510 1508 1509 1 improper_Z_N_X_Y + 1510 1520 1518 1519 1 improper_O_C_X_Y + 1512 1516 1515 1517 1 improper_O_C_X_Y + 1518 1522 1520 1521 1 improper_Z_N_X_Y + 1522 1527 1525 1526 1 improper_O_C_X_Y + 1525 1529 1527 1528 1 improper_Z_N_X_Y + 1529 1541 1539 1540 1 improper_O_C_X_Y + 1531 1536 1534 1535 1 improper_O_C_X_Y + 1534 1537 1536 1538 1 improper_Z_N_X_Y + 1539 1543 1541 1542 1 improper_Z_N_X_Y + 1543 1548 1546 1547 1 improper_O_C_X_Y + 1546 1550 1548 1549 1 improper_Z_N_X_Y + 1550 1565 1563 1564 1 improper_O_C_X_Y + 1563 1567 1565 1566 1 improper_Z_N_X_Y + 1567 1579 1577 1578 1 improper_O_C_X_Y + 1569 1574 1572 1573 1 improper_O_C_X_Y + 1572 1575 1574 1576 1 improper_Z_N_X_Y + 1577 1581 1579 1580 1 improper_Z_N_X_Y + 1581 1589 1587 1588 1 improper_O_C_X_Y + 1587 1591 1589 1590 1 improper_Z_N_X_Y + 1591 1613 1611 1612 1 improper_O_C_X_Y + 1593 1596 1599 1597 1 improper_Z_CA_X_Y + 1596 1600 1597 1598 1 improper_Z_CA_X_Y + 1597 1602 1600 1601 1 improper_Z_N_X_Y + 1602 1609 1605 1606 1 improper_Z_CA_X_Y + 1604 1603 1599 1607 1 improper_Z_CA_X_Y + 1605 1607 1609 1610 1 improper_Z_CA_X_Y + 1608 1607 1603 1609 1 improper_Z_CA_X_Y + 1611 1615 1613 1614 1 improper_Z_N_X_Y + 1615 1629 1627 1628 1 improper_O_C_X_Y + 1627 1631 1629 1630 1 improper_Z_N_X_Y + 1631 1639 1637 1638 1 improper_O_C_X_Y + 1637 1641 1639 1640 1 improper_Z_N_X_Y + 1641 1663 1661 1662 1 improper_O_C_X_Y + 1643 1646 1649 1647 1 improper_Z_CA_X_Y + 1646 1650 1647 1648 1 improper_Z_CA_X_Y + 1647 1652 1650 1651 1 improper_Z_N_X_Y + 1652 1659 1655 1656 1 improper_Z_CA_X_Y + 1654 1653 1649 1657 1 improper_Z_CA_X_Y + 1655 1657 1659 1660 1 improper_Z_CA_X_Y + 1658 1657 1653 1659 1 improper_Z_CA_X_Y + 1661 1665 1663 1664 1 improper_Z_N_X_Y + 1665 1687 1685 1686 1 improper_O_C_X_Y + 1673 1678 1676 1677 1 improper_Z_N_X_Y + 1676 1679 1678 1682 1 improper_O_C_X_Y + 1678 1680 1679 1681 1 improper_Z_N_X_Y + 1678 1683 1682 1684 1 improper_Z_N_X_Y + 1685 1689 1687 1688 1 improper_Z_N_X_Y + 1689 1701 1699 1700 1 improper_O_C_X_Y + 1691 1696 1694 1695 1 improper_O_C_X_Y + 1694 1697 1696 1698 1 improper_Z_N_X_Y + 1699 1703 1701 1702 1 improper_Z_N_X_Y + 1703 1725 1723 1724 1 improper_O_C_X_Y + 1711 1716 1714 1715 1 improper_Z_N_X_Y + 1714 1717 1716 1720 1 improper_O_C_X_Y + 1716 1718 1717 1719 1 improper_Z_N_X_Y + 1716 1721 1720 1722 1 improper_Z_N_X_Y + 1723 1727 1725 1726 1 improper_Z_N_X_Y + 1727 1735 1733 1734 1 improper_O_C_X_Y + 1733 1737 1735 1736 1 improper_Z_N_X_Y + 1737 1757 1755 1756 1 improper_O_C_X_Y + 1755 1759 1757 1758 1 improper_Z_N_X_Y + 1759 1764 1762 1763 1 improper_O_C_X_Y + 1762 1766 1764 1765 1 improper_Z_N_X_Y + 1766 1778 1776 1777 1 improper_O_C_X_Y + 1776 1780 1778 1779 1 improper_Z_N_X_Y + 1780 1790 1788 1789 1 improper_O_C_X_Y + 1782 1786 1785 1787 1 improper_O_C_X_Y + 1788 1792 1790 1791 1 improper_Z_N_X_Y + 1792 1806 1804 1805 1 improper_O_C_X_Y + 1804 1808 1806 1807 1 improper_Z_N_X_Y + 1808 1823 1821 1822 1 improper_O_C_X_Y + 1813 1818 1816 1817 1 improper_O_C_X_Y + 1816 1819 1818 1820 1 improper_Z_N_X_Y + 1821 1825 1823 1824 1 improper_Z_N_X_Y + 1825 1833 1831 1832 1 improper_O_C_X_Y + 1831 1835 1833 1834 1 improper_Z_N_X_Y + 1835 1857 1855 1856 1 improper_O_C_X_Y + 1837 1840 1843 1841 1 improper_Z_CA_X_Y + 1840 1844 1841 1842 1 improper_Z_CA_X_Y + 1841 1846 1844 1845 1 improper_Z_N_X_Y + 1846 1853 1849 1850 1 improper_Z_CA_X_Y + 1848 1847 1843 1851 1 improper_Z_CA_X_Y + 1849 1851 1853 1854 1 improper_Z_CA_X_Y + 1852 1851 1847 1853 1 improper_Z_CA_X_Y + 1855 1859 1857 1858 1 improper_Z_N_X_Y + 1859 1876 1874 1875 1 improper_O_C_X_Y + 1874 1878 1876 1877 1 improper_Z_N_X_Y + 1878 1900 1898 1899 1 improper_O_C_X_Y + 1886 1891 1889 1890 1 improper_Z_N_X_Y + 1889 1892 1891 1895 1 improper_O_C_X_Y + 1891 1893 1892 1894 1 improper_Z_N_X_Y + 1891 1896 1895 1897 1 improper_Z_N_X_Y + 1898 1902 1900 1901 1 improper_Z_N_X_Y + 1902 1907 1905 1906 1 improper_O_C_X_Y + 1905 1909 1907 1908 1 improper_Z_N_X_Y + 1909 1917 1915 1916 1 improper_O_C_X_Y + 1915 1919 1917 1918 1 improper_Z_N_X_Y + 1919 1941 1939 1940 1 improper_O_C_X_Y + 1927 1932 1930 1931 1 improper_Z_N_X_Y + 1930 1933 1932 1936 1 improper_O_C_X_Y + 1932 1934 1933 1935 1 improper_Z_N_X_Y + 1932 1937 1936 1938 1 improper_Z_N_X_Y + 1939 1943 1941 1942 1 improper_Z_N_X_Y + 1943 1959 1958 1960 1 improper_O_C_X_Y + +; Include Position restraint file +#ifdef POSRES +#include "posres.itp" +#endif + +; Include water topology +#include "oplsaa.ff/spce.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "oplsaa.ff/ions.itp" + +[ system ] +; Name +LYSOZYME in water + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +SOL 78 +SOL 12058 +CL 8
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tleap.xml Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,1981 @@ +<tool id="tleap" name="Build tLEaP" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <description>interactively build and run tLEaP files to set up systems with AmberTools</description> + <macros> + <import>macros.xml</import> + <token name="@GALAXY_VERSION@">0</token> + </macros> + <expand macro="requirements" /> + <version_command>tleap -h</version_command> + <command detect_errors="exit_code"><![CDATA[ + cp '${tleap_in}' '${output_tleap_in}' && mkdir out && tleap -f '${tleap_in}' > '${output_tleap}' + ]]> </command> + <configfiles> + <configfile name="tleap_in"><![CDATA[#for $i, $cmd in $enumerate($tleap_cmds): +#if $cmd.tleap_cond.tleap_cmd == "add": +add ${cmd.tleap_cond.arg_a} ${cmd.tleap_cond.arg_b} +#elif $cmd.tleap_cond.tleap_cmd == "addAtomTypes": +addAtomTypes { +#for $atmvars in $cmd.tleap_cond.atomtypevars: + { "${atmvars.arg_addAtomTypes_var1}" "${atmvars.arg_addAtomTypes_var2}" "${atmvars.arg_addAtomTypes_var3}" } +#end for + } +#elif $cmd.tleap_cond.tleap_cmd == "addH": +addH ${cmd.tleap_cond.arg_obj} +#elif $cmd.tleap_cond.tleap_cmd == "addIons": +addIons ${cmd.tleap_cond.arg_variable} ${cmd.tleap_cond.arg_ion1} ${cmd.tleap_cond.arg__ion1} +addIons ${cmd.tleap_cond.arg_variable} ${cmd.tleap_cond.arg_ion2} ${cmd.tleap_cond.arg__ion2} +#elif $cmd.tleap_cond.tleap_cmd == "addIons2": +addIons2 ${cmd.tleap_cond.arg_variable} ${cmd.tleap_cond.arg_ion1} ${cmd.tleap_cond.arg__ion1} ${cmd.tleap_cond.arg_ion2} ${cmd.tleap_cond.arg__ion2} +#elif $cmd.tleap_cond.tleap_cmd == "addIonsRand": +addIonsRand ${cmd.tleap_cond.arg_variable} ${cmd.tleap_cond.arg_ion1} ${cmd.tleap_cond.arg__ion1} ${cmd.tleap_cond.arg_ion2} ${cmd.tleap_cond.arg__ion2} ${cmd.tleap_cond.arg_separation} +#elif $cmd.tleap_cond.tleap_cmd == "addPath": +addPath ${cmd.tleap_cond.arg_path} +#elif $cmd.tleap_cond.tleap_cmd == "addPdbAtomMap": +addPdbAtomMap { +#for $atmmapvars in $cmd.tleap_cond.AtomMapList: + {$atmmapvars.oddpdbname $atmmapvars.libpdbname} +#end for + } +#elif $cmd.tleap_cond.tleap_cmd == "addPdbResMap": +addPdbResMap { +#for $atmresmapvars in $cmd.tleap_cond.resmap: + {$atmresmapvars.terminalflag "$atmresmapvars.pdbname" "$atmresmapvars.leapvar"} +#end for + } +#elif $cmd.tleap_cond.tleap_cmd == "alignAxes": +alignAxes ${cmd.tleap_cond.arg_unit} +#elif $cmd.tleap_cond.tleap_cmd == "bond": +bond ${cmd.tleap_cond.arg_atom1} ${cmd.tleap_cond.arg_atom2} ${cmd.tleap_cond.arg_order} +#elif $cmd.tleap_cond.tleap_cmd == "bondByDistance": +bondByDistance ${cmd.tleap_cond.arg_container} ${cmd.tleap_cond.arg_maxBond} +#elif $cmd.tleap_cond.tleap_cmd == "center": +center ${cmd.tleap_cond.arg_container} +#elif $cmd.tleap_cond.tleap_cmd == "charge": +charge ${cmd.tleap_cond.arg_container} +#elif $cmd.tleap_cond.tleap_cmd == "check": +check ${cmd.tleap_cond.arg_unit} ${cmd.tleap_cond.arg_parmset} +#elif $cmd.tleap_cond.tleap_cmd == "clearPdbAtomMap": +clearPdbAtomMap +#elif $cmd.tleap_cond.tleap_cmd == "clearPdbResMap": +clearPdbResMap +#elif $cmd.tleap_cond.tleap_cmd == "clearVariables": +clearVariables { ${cmd.tleap_cond.arg_list} } +#elif $cmd.tleap_cond.tleap_cmd == "combine": +#if $cmd.tleap_cond.combine_assign: +${cmd.tleap_cond.combine_assign} = combine { ${cmd.tleap_cond.arg_list} }h +#else: +combine ${cmd.tleap_cond.arg_list} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "copy": +#if $cmd.tleap_cond.copy_assign: +${cmd.tleap_cond.copy_assign} = copy ${cmd.tleap_cond.arg_variable} +#else: +copy ${cmd.tleap_cond.arg_variable} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "createAtom": +#if $cmd.tleap_cond.createVar_assign: +${cmd.tleap_cond.createVar_assign} = createAtom ${cmd.tleap_cond.arg_name} ${cmd.tleap_cond.arg_type} ${cmd.tleap_cond.arg_charge} +#else: +createAtom ${cmd.tleap_cond.arg_name} ${cmd.tleap_cond.arg_type} ${cmd.tleap_cond.arg_charge} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "createParmset": +#if $cmd.tleap_cond.createVar_assign: +${cmd.tleap_cond.createVar_assign} = createParmset ${cmd.tleap_cond.arg_name} +#else: +createParmset ${cmd.tleap_cond.arg_name} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "createResidue": +#if $cmd.tleap_cond.createVar_assign: +${cmd.tleap_cond.createVar_assign} = createResidue ${cmd.tleap_cond.arg_name} +#else: +createResidue ${cmd.tleap_cond.arg_name} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "createUnit": +#if $cmd.tleap_cond.createVar_assign: +${cmd.tleap_cond.createVar_assign} = createUnit ${cmd.tleap_cond.arg_name} +#else: +createUnit ${cmd.tleap_cond.arg_name} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "crossLink": +crossLink ${cmd.tleap_cond.arg_res1} ${cmd.tleap_cond.arg_conn1} ${cmd.tleap_cond.arg_res2} ${cmd.tleap_cond.arg_conn2} +#elif $cmd.tleap_cond.tleap_cmd == "debugOff": +debugOff ${cmd.tleap_cond.arg_filename} +#elif $cmd.tleap_cond.tleap_cmd == "debugOn": +debugOn ${cmd.tleap_cond.arg_filename} +#elif $cmd.tleap_cond.tleap_cmd == "debugStatus": +debugStatus +#elif $cmd.tleap_cond.tleap_cmd == "deleteBond": +deleteBond ${cmd.tleap_cond.arg_atom1} ${cmd.tleap_cond.arg_atom2} +#elif $cmd.tleap_cond.tleap_cmd == "deleteOffLibEntry": +deleteOffLibEntry ${cmd.tleap_cond.arg_library} ${cmd.tleap_cond.arg_entry} +#elif $cmd.tleap_cond.tleap_cmd == "deleteRestraint": +deleteRestraint ${cmd.tleap_cond.arg_unit} ${cmd.tleap_cond.arg_a} ${cmd.tleap_cond.arg_b} ${cmd.tleap_cond.arg_c} ${cmd.tleap_cond.arg_d} +#elif $cmd.tleap_cond.tleap_cmd == "desc": +desc ${cmd.tleap_cond.arg_unit} +#elif $cmd.tleap_cond.tleap_cmd == "deSelect": +deSelect ${cmd.tleap_cond.arg_obj} +#elif $cmd.tleap_cond.tleap_cmd == "displayPdbAtomMap": +displayPdbAtomMap +#elif $cmd.tleap_cond.tleap_cmd == "displayPdbResMap": +displayPdbResMap +#elif $cmd.tleap_cond.tleap_cmd == "edit": +edit ${cmd.tleap_cond.arg_unit_parmset} +#elif $cmd.tleap_cond.tleap_cmd == "flip": +flip ${cmd.tleap_cond.arg_obj} +#elif $cmd.tleap_cond.tleap_cmd == "groupSelectedAtoms": +groupSelectedAtoms ${cmd.tleap_cond.arg_unit} ${cmd.tleap_cond.arg_name} +#elif $cmd.tleap_cond.tleap_cmd == "help": +help ${cmd.tleap_cond.arg_string} +#elif $cmd.tleap_cond.tleap_cmd == "impose": +impose ${cmd.tleap_cond.arg_unit} { ${cmd.tleap_cond.arg_seqlist} } { { "$cmd.tleap_cond.arg_internals_atom1" "$cmd.tleap_cond.arg_internals_atom2" $cmd.tleap_cond.arg_internals_displacement} } +#elif $cmd.tleap_cond.tleap_cmd == "list": +list +#elif $cmd.tleap_cond.tleap_cmd == "listOff": +listOff ${cmd.tleap_cond.arg_library} +#elif $cmd.tleap_cond.tleap_cmd == "loadAmberParams": +#if $cmd.tleap_cond.loadAmberParams_assign: +${cmd.tleap_cond.loadAmberParams_assign} = loadAmberParams ${cmd.tleap_cond.file_source.arg_filename} +#else: +loadAmberParams ${cmd.tleap_cond.file_source.arg_filename} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "loadAmberPrep": +loadAmberPrep ${cmd.tleap_cond.file_source.arg_filename} ${cmd.tleap_cond.arg_prefix} +#elif $cmd.tleap_cond.tleap_cmd == "loadMol2": +#if $cmd.tleap_cond.loadMol2_assign: +${cmd.tleap_cond.loadMol2_assign} = loadMol2 ${cmd.tleap_cond.arg_filename} +#else: +loadMol2 ${cmd.tleap_cond.arg_filename} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "loadMol3": +#if $cmd.tleap_cond.loadMol3_assign: +${cmd.tleap_cond.loadMol3_assign} = loadMol3 ${cmd.tleap_cond.arg_filename} +#else: +loadMol3 ${cmd.tleap_cond.arg_filename} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "loadOff": +loadOff ${cmd.tleap_cond.arg_filename} +#elif $cmd.tleap_cond.tleap_cmd == "loadPdb": +#if $cmd.tleap_cond.loadPdb_assign: +${cmd.tleap_cond.loadPdb_assign} = loadPdb ${cmd.tleap_cond.arg_filename} +#else: +loadPdb ${cmd.tleap_cond.arg_filename} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "loadPdbUsingSeq": +loadPdbUsingSeq ${cmd.tleap_cond.arg_filename} { ${cmd.tleap_cond.arg_unitlist} } +#elif $cmd.tleap_cond.tleap_cmd == "logFile": +logFile ${cmd.tleap_cond.arg_filename} +#elif $cmd.tleap_cond.tleap_cmd == "matchVariables": +#if $cmd.tleap_cond.matchVariables_assign: +${cmd.tleap_cond.matchVariables_assign} = matchVariables ${cmd.tleap_cond.arg_string} +#else: +matchVariables ${cmd.tleap_cond.arg_string} +#end if +#elif $cmd.tleap_cond.tleap_cmd == "measureGeom": +measureGeom ${cmd.tleap_cond.arg_atom1} ${cmd.tleap_cond.arg_atom2} ${cmd.tleap_cond.arg_atom3} ${cmd.tleap_cond.arg_atom4} +#elif $cmd.tleap_cond.tleap_cmd == "relax": +relax ${cmd.tleap_cond.arg_obj} +#elif $cmd.tleap_cond.tleap_cmd == "remove": +remove ${cmd.tleap_cond.arg_a} ${cmd.tleap_cond.arg_b} +#elif $cmd.tleap_cond.tleap_cmd == "restrainAngle": +restrainAngle ${cmd.tleap_cond.arg_unit} ${cmd.tleap_cond.arg_a} ${cmd.tleap_cond.arg_b} ${cmd.tleap_cond.arg_c} ${cmd.tleap_cond.arg_force} ${cmd.tleap_cond.arg_angle} +#elif $cmd.tleap_cond.tleap_cmd == "restrainBond": +restrainBond ${cmd.tleap_cond.arg_unit} ${cmd.tleap_cond.arg_a} ${cmd.tleap_cond.arg_b} ${cmd.tleap_cond.arg_force} ${cmd.tleap_cond.arg_length} +#elif $cmd.tleap_cond.tleap_cmd == "restrainTorsion": +restrainTorsion ${cmd.tleap_cond.arg_unit} ${cmd.tleap_cond.arg_a} ${cmd.tleap_cond.arg_b} ${cmd.tleap_cond.arg_c} ${cmd.tleap_cond.arg_d} ${cmd.tleap_cond.arg_force} ${cmd.tleap_cond.arg_phi} ${cmd.tleap_cond.arg_multiplicity} +#elif $cmd.tleap_cond.tleap_cmd == "saveAmberParm": +saveAmberParm ${cmd.tleap_cond.arg_unit} out/saveAmberParm_topologyfilename_${i}_1.prmtop out/saveAmberParm_coordinatefilename_${i}_2.inpcrd +#elif $cmd.tleap_cond.tleap_cmd == "saveAmberParmNetcdf": +saveAmberParmNetcdf ${cmd.tleap_cond.arg_unit} out/saveAmberParmNetcdf_topologyfilename_${i}_1.top out/saveAmberParmNetcdf_coordinatefilename_${i}_2.coord +#elif $cmd.tleap_cond.tleap_cmd == "saveAmberParmPert": +saveAmberParmPert ${cmd.tleap_cond.arg_unit} out/saveAmberParmPert_topologyfilename_${i}_1.top out/saveAmberParmPert_coordinatefilename_${i}_2.coord +#elif $cmd.tleap_cond.tleap_cmd == "saveAmberParmPol": +saveAmberParmPol ${cmd.tleap_cond.arg_unit} out/saveAmberParmPol_topologyfilename_${i}_1.top out/saveAmberParmPol_coordinatefilename_${i}_2.coord +#elif $cmd.tleap_cond.tleap_cmd == "saveAmberParmPolPert": +saveAmberParmPolPert ${cmd.tleap_cond.arg_unit} out/saveAmberParmPolPert_topologyfilename_${i}_1.top out/saveAmberParmPolPert_coordinatefilename_${i}_2.coord +#elif $cmd.tleap_cond.tleap_cmd == "saveAmberPrep": +saveAmberPrep ${cmd.tleap_cond.arg_unit} out/saveAmberPrep_filename_${i}_1.txt +#elif $cmd.tleap_cond.tleap_cmd == "saveMol2": +saveMol2 ${cmd.tleap_cond.arg_unit} out/saveMol2_filename_${i}_1.mol2 ${cmd.tleap_cond.arg_option} +#elif $cmd.tleap_cond.tleap_cmd == "saveMol3": +saveMol3 ${cmd.tleap_cond.arg_unit} out/saveMol3_filename_${i}_1.mol3 ${cmd.tleap_cond.arg_option} +#elif $cmd.tleap_cond.tleap_cmd == "saveOff": +saveOff ${cmd.tleap_cond.arg_obj} out/saveOff_filename_${i}_1.txt +#elif $cmd.tleap_cond.tleap_cmd == "savePdb": +savePdb ${cmd.tleap_cond.arg_unit} out/savePdb_filename_${i}_1.pdb +#elif $cmd.tleap_cond.tleap_cmd == "scaleCharges": +scaleCharges ${cmd.tleap_cond.arg_container} ${cmd.tleap_cond.arg_scale_factor} +#elif $cmd.tleap_cond.tleap_cmd == "select": +select ${cmd.tleap_cond.arg_obj} +#elif $cmd.tleap_cond.tleap_cmd == "sequence": +#if $cmd.tleap_cond.sequence_assign: +${cmd.tleap_cond.sequence_assign} = sequence { ${cmd.tleap_cond.arg_list} } +#else: +sequence { ${cmd.tleap_cond.arg_list} } +#end if +#elif $cmd.tleap_cond.tleap_cmd == "set": +set ${cmd.tleap_cond.arg_variable} ${cmd.tleap_cond.arg_container} ${cmd.tleap_cond.arg_dim} +#elif $cmd.tleap_cond.tleap_cmd == "set_default": +#for $setdefaultsvar in $cmd.tleap_cond.defaults: +set default ${setdefaultsvar.settingsvariable} ${setdefaultsvar.usersetting} +#end for +#elif $cmd.tleap_cond.tleap_cmd == "setBox": +setBox ${cmd.tleap_cond.arg_unit} ${cmd.tleap_cond.arg_enclosure} ${cmd.tleap_cond.arg_buffer} +#elif $cmd.tleap_cond.tleap_cmd == "showdefault": +showdefault +#elif $cmd.tleap_cond.tleap_cmd == "solvateBox": +solvateBox ${cmd.tleap_cond.arg_solute} ${cmd.tleap_cond.arg_solvent} ${cmd.tleap_cond.arg_buffer} ${cmd.tleap_cond.arg_iso} ${cmd.tleap_cond.arg_closeness} +#elif $cmd.tleap_cond.tleap_cmd == "solvateCap": +solvateCap ${cmd.tleap_cond.arg_solute} ${cmd.tleap_cond.arg_solvent} ${cmd.tleap_cond.arg_position} ${cmd.tleap_cond.arg_radius} ${cmd.tleap_cond.arg_closeness} +#elif $cmd.tleap_cond.tleap_cmd == "solvateDontClip": +solvateDontClip ${cmd.tleap_cond.arg_solute} ${cmd.tleap_cond.arg_solvent} ${cmd.tleap_cond.arg_buffer} ${cmd.tleap_cond.arg_closeness} +#elif $cmd.tleap_cond.tleap_cmd == "solvateOct": +solvateOct ${cmd.tleap_cond.arg_solute} ${cmd.tleap_cond.arg_solvent} ${cmd.tleap_cond.arg_buffer} ${cmd.tleap_cond.arg_iso} ${cmd.tleap_cond.arg_closeness} +#elif $cmd.tleap_cond.tleap_cmd == "solvateShell": +solvateShell ${cmd.tleap_cond.arg_solute} ${cmd.tleap_cond.arg_solvent} ${cmd.tleap_cond.arg_thickness} ${cmd.tleap_cond.arg_closeness} +#elif $cmd.tleap_cond.tleap_cmd == "source": +source ${cmd.tleap_cond.arg_filename} +#elif $cmd.tleap_cond.tleap_cmd == "transform": +transform ${cmd.tleap_cond.arg_atoms} { + { ${cmd.tleap_cond.arg_matrix_row1} } + { ${cmd.tleap_cond.arg_matrix_row2} } + { ${cmd.tleap_cond.arg_matrix_row3} } + { 0 0 0 1 } + } +#elif $cmd.tleap_cond.tleap_cmd == "translate": +translate ${cmd.tleap_cond.arg_atoms} { ${cmd.tleap_cond.arg_direction} } +#elif $cmd.tleap_cond.tleap_cmd == "verbosity": +verbosity ${cmd.tleap_cond.arg_level} +#elif $cmd.tleap_cond.tleap_cmd == "zMatrix": +zMatrix ${cmd.tleap_cond.arg_obj} ${cmd.tleap_cond.arg_zmatrix} +#end if +#end for]]> +quit + </configfile> + </configfiles> + + <inputs> + + <repeat name="tleap_cmds" title="Add tLEaP command" min="1"> + <conditional name="tleap_cond"> + <param type="select" name="tleap_cmd" label="Choose tLEaP command"> + <option value="add">add</option> + <option value="addAtomTypes">addAtomTypes</option> + <option value="addH">addH</option> + <option value="addIons">addIons</option> + <option value="addIons2">addIons2</option> + <option value="addIonsRand">addIonsRand</option> + <option value="addPath">addPath</option> + <option value="addPdbAtomMap">addPdbAtomMap</option> + <option value="addPdbResMap">addPdbResMap</option> + <option value="alignAxes">alignAxes</option> + <option value="bond">bond</option> + <option value="bondByDistance">bondByDistance</option> + <option value="center">center</option> + <option value="charge">charge</option> + <option value="check">check</option> + <option value="clearPdbAtomMap">clearPdbAtomMap</option> + <option value="clearPdbResMap">clearPdbResMap</option> + <option value="clearVariables">clearVariables</option> + <option value="combine">combine</option> + <option value="copy">copy</option> + <option value="createAtom">createAtom</option> + <option value="createParmset">createParmset</option> + <option value="createResidue">createResidue</option> + <option value="createUnit">createUnit</option> + <option value="crossLink">crossLink</option> + <option value="debugOff">debugOff</option> + <option value="debugOn">debugOn</option> + <option value="debugStatus">debugStatus</option> + <option value="deleteBond">deleteBond</option> + <option value="deleteOffLibEntry">deleteOffLibEntry</option> + <option value="deleteRestraint">deleteRestraint</option> + <option value="desc">desc</option> + <option value="deSelect">deSelect</option> + <option value="displayPdbAtomMap">displayPdbAtomMap</option> + <option value="displayPdbResMap">displayPdbResMap</option> + <option value="edit">edit</option> + <option value="flip">flip</option> + <option value="groupSelectedAtoms">groupSelectedAtoms</option> + <option value="help">help</option> + <option value="impose">impose</option> + <option value="list">list</option> + <option value="listOff">listOff</option> + <option value="loadAmberParams">loadAmberParams</option> + <option value="loadAmberPrep">loadAmberPrep</option> + <option value="loadMol2">loadMol2</option> + <option value="loadMol3">loadMol3</option> + <option value="loadOff">loadOff</option> + <option value="loadPdb">loadPdb</option> + <option value="loadPdbUsingSeq">loadPdbUsingSeq</option> + <option value="logFile">logFile</option> + <option value="matchVariables">matchVariables</option> + <option value="measureGeom">measureGeom</option> + <option value="relax">relax</option> + <option value="remove">remove</option> + <option value="restrainAngle">restrainAngle</option> + <option value="restrainBond">restrainBond</option> + <option value="restrainTorsion">restrainTorsion</option> + <option value="saveAmberParm">saveAmberParm</option> + <option value="saveAmberParmNetcdf">saveAmberParmNetcdf</option> + <option value="saveAmberParmPert">saveAmberParmPert</option> + <option value="saveAmberParmPol">saveAmberParmPol</option> + <option value="saveAmberParmPolPert">saveAmberParmPolPert</option> + <option value="saveAmberPrep">saveAmberPrep</option> + <option value="saveMol2">saveMol2</option> + <option value="saveMol3">saveMol3</option> + <option value="saveOff">saveOff</option> + <option value="savePdb">savePdb</option> + <option value="scaleCharges">scaleCharges</option> + <option value="select">select</option> + <option value="sequence">sequence</option> + <option value="set">set</option> + <option value="set_default">set_default</option> + <option value="setBox">setBox</option> + <option value="showdefault">showdefault</option> + <option value="solvateBox">solvateBox</option> + <option value="solvateCap">solvateCap</option> + <option value="solvateDontClip">solvateDontClip</option> + <option value="solvateOct">solvateOct</option> + <option value="solvateShell">solvateShell</option> + <option value="source">source</option> + <option value="transform">transform</option> + <option value="translate">translate</option> + <option value="verbosity">verbosity</option> + <option value="zMatrix">zMatrix</option> + </param> + <when value="add"> + <param name="arg_a" label="a value" type="text" value="" help="UNIT/RESIDUE/ATOM"/> + <param name="arg_b" label="b value" type="text" value="" help="UNIT/RESIDUE/ATOM"/> + </when> + <when value="addAtomTypes"> + <repeat name="atomtypevars" title="new atom type parameters" min="1"> + <param name="arg_addAtomTypes_var1" label="name" type="text" value="" help="designated name in the force field"/> + <param name="arg_addAtomTypes_var2" label="element" type="text" value="" help="atom name as it appear in the periodic table"/> + <param name="arg_addAtomTypes_var3" label="hybridization state" type="text" value="" help="sp2, sp3, etc."/> + </repeat> + </when> + <when value="addH"> + <param name="arg_obj" label="Assign to UNIT with variable name:" type="text" value="" help="this should be the same variable given to a previously loaded target structure"/> + </when> + <when value="addIons"> + <expand macro="addingions" /> + </when> + <when value="addIons2"> + <expand macro="addingions" /> + </when> + <when value="addIonsRand"> + <expand macro="addingions" /> + <param name="arg_separation" label="separation value" type="text" value="" help="This value guarantees a minimum distance between inserted ions, in angstsroms."/> + </when> + <when value="addPath"> + <param name="arg_path" label="path to directory" type="text" value="" help="Specify additional paths for leap to search for files when executing commands."/> + </when> + <when value="addPdbAtomMap"> + <repeat name="AtomMapList" title="Add atom name from a pdb file to a list" min="1"> + <param name="oddpdbname" label="Odd atom type from pdb file" type="text" value="" help=""/> + <param name="libpdbname" label="Atom type to reference in the library" type="text" value="" help=""/> + </repeat> + </when> + <when value="addPdbResMap"> + <repeat name="resmap" title="Add atom name from a pdb file to a residue map in LEaP" min="1"> + <param name="terminalflag" label="If terminal atom, select type:" type="text" value="" help="select 0 for beginning residues (N-terminal for proteins, 5' for nucleic acids) and 1 for ending residues (C-terminal for proteins, 3' for nucleic acids). Leave blank if neither. "/> + <param name="pdbname" label="atom name in pdb file" type="text" value="" help=""/> + <param name="leapvar" label="variable name within leap to map onto" type="text" value="" help=""/> + </repeat> + </when> + <when value="alignAxes"> + <expand macro="unitvariable" /> + </when> + <when value="bond"> + <param name="arg_atom1" label="Bonding atom 1" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber.atomtype', where the assigned UNITvariable is the same one used to define your structure in loadPdb, saveAmberParm, savePdb, and other commands in your tleap script. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'. "/> + <param name="arg_atom2" label="Bonding atom 2" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber.atomtype', where the assigned UNITvariable is the same one used to define your structure in loadPdb, saveAmberParm, savePdb, and other commands in your tleap script. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'. "/> + <param name="arg_order" label="order value" type="select" value="" help="Choose 'S' for single bond, 'D' for double bond, 'T' for triple bond, or 'A' for aromatic bond. The default value is 'S' if left blank."> + <option value="">default</option> + <option value="S">single bond</option> + <option value="D">double bond</option> + <option value="T">triple bond</option> + <option value="A">aromatic bond</option> + </param> + </when> + <when value="bondByDistance"> + <expand macro="container" /> + <param name="arg_maxBond" label="maxBond value" type="text" value="" help="maximum distance, in angstroms"/> + </when> + <when value="center"> + <expand macro="container"/> + </when> + <when value="charge"> + <expand macro="container"/> + </when> + <when value="check"> + <expand macro="unitvariable" /> + <param name="arg_parmset" label="parmset value" type="text" value="" help="PARMSET/STRING where all mising parameters are placed. This is optional."/> + </when> + <when value="clearPdbAtomMap"> + </when> + <when value="clearPdbResMap"> + </when> + <when value="clearVariables"> + <param name="arg_list" label="list of variables to clear" type="text" value="" help="This is optional. Use only if a specific set of variables need to be cleared. If left empty, all variables will be cleared by default."/> + </when> + <when value="combine"> + <param name="combine_assign" label="Name of the new combined list of variables" type="text" value=""/> + <param name="arg_list" label="list of variables" type="text" value="" help="Write the name of previously defined variables that you'd like to combine into this new list. "/> + </when> + <when value="copy"> + <param name="copy_assign" label="Name of the newly copied variable:" type="text" value=""/> + <param name="arg_variable" label="Variable you are making a copy of:" type="text" value="" help=""/> + </when> + <when value="createAtom"> + <expand macro="create" /> + <param name="arg_type" label="new atom type" type="text" value="" help="STRING"/> + <param name="arg_charge" label="atomic charge" type="text" value="" help="NUMBER"/> + </when> + <when value="createParmset"> + <expand macro="create" /> + </when> + <when value="createResidue"> + <expand macro="create" /> + </when> + <when value="createUnit"> + <expand macro="create" /> + </when> + <when value="crossLink"> + <param name="arg_res1" label="res1 value" type="text" value="" help="Residue 1"/> + <param name="arg_conn1" label="conn1 value" type="text" value="" help="connecting atom on residue 1"/> + <param name="arg_res2" label="res2 value" type="text" value="" help="Residue 2"/> + <param name="arg_conn2" label="conn2 value" type="text" value="" help="connecting atom on residue 2"/> + </when> + <when value="debugOff"> + <expand macro="builtin_amberfiles" /> + </when> + <when value="debugOn"> + <expand macro="builtin_amberfiles" /> + </when> + <when value="debugStatus"> + </when> + <when value="deleteBond"> + <param name="arg_atom1" label="Bonding atom 1" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber.atomtype', where the assigned UNITvariable is the same one used to define your structure in loadPdb, saveAmberParm, savePdb, and other commands in your tleap script. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'. "/> + <param name="arg_atom2" label="Bonding atom 2" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber.atomtype', where the assigned UNITvariable is the same one used to define your structure in loadPdb, saveAmberParm, savePdb, and other commands in your tleap script. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'. "/> + </when> + <when value="deleteOffLibEntry"> + <param name="arg_library" label="library value" type="text" format="txt" value="" help="STRING"/> + <param name="arg_entry" label="entry value" type="text" value="" help="STRING"/> + </when> + <when value="deleteRestraint"> + <expand macro="unitvariable" /> + <param name="arg_a" label="a value" type="text" value="" help="ATOM"/> + <param name="arg_b" label="b value" type="text" value="" help="ATOM"/> + <param name="arg_c" label="c value" type="text" value="" help="ATOM"/> + <param name="arg_d" label="d value" type="text" value="" help="ATOM"/> + </when> + <when value="desc"> + <expand macro="unitvariable" /> + </when> + <when value="deSelect"> + <expand macro="object" /> + </when> + <when value="displayPdbAtomMap"> + </when> + <when value="displayPdbResMap"> + </when> + <when value="edit"> + <param name="arg_unit_parmset" label="unit-parmset value" type="text" value="" help="UNIT/PARMSET"/> + </when> + <when value="flip"> + <expand macro="object" /> + </when> + <when value="groupSelectedAtoms"> + <expand macro="unitvariable" /> + <param name="arg_name" label="name value" type="text" value="" help="STRING"/> + </when> + <when value="help"> + <param name="arg_string" label="string value" type="text" value="" help="STRING"/> + </when> + <when value="impose"> + <expand macro="unitvariable" /> + <param name="arg_seqlist" label="seqlist value" type="text" value="" help="LIST"/> + <param name="arg_internals_atom1" label="internals atom1" type="text" value="" help=""/> + <param name="arg_internals_atom2" label="internals atom2" type="text" value="" help=""/> + <param name="arg_internals_displacement" label="displacement" type="text" value="" help="can be positive or negative, in angstroms"/> + </when> + <when value="list"> + </when> + <when value="listOff"> + <param name="arg_library" label="library value" type="data" value="" format="txt" help="STRING"/> + </when> + <when value="loadAmberParams"> + <param name="loadAmberParams_assign" label="Assign to variable named" type="text" value=""/> + <expand macro="amberfiles_conditional" /> + </when> + <when value="loadAmberPrep"> + <expand macro="amberfiles_conditional" /> + <param name="arg_prefix" label="prefix value" type="text" value="" help="STRING"/> + </when> + <when value="loadMol2"> + <param name="loadMol2_assign" label="Assign to variable named" type="text" value="" help="This is the molecule's residue name as it appears in the mol2 file."/> + <expand macro="loadfile" data_format="mol2"/> + </when> + <when value="loadMol3"> + <param name="loadMol3_assign" label="Assign to variable named" type="text" value="" help="This is the molecule's residue name as it appears in the mol2 file."/> + <expand macro="loadfile" data_format="mol3"/> + </when> + <when value="loadOff"> + <expand macro="loadfile" /> + </when> + <when value="loadPdb"> + <param name="loadPdb_assign" label="Assign to variable named" type="text" value="" help="The variable name that your system's components are assigned to. This should generally be the same variable used when saving the output files (when using savePdb, saveAmberParm, etc.)."/> + <expand macro="loadfile" data_format="pdb"/> + </when> + <when value="loadPdbUsingSeq"> + <expand macro="loadfile" data_format="pdb"/> + <param name="arg_unitlist" label="unitlist value" type="text" value="" help="LIST"/> + </when> + <when value="logFile"> + <expand macro="loadfile" /> +> + </when> + <when value="matchVariables"> + <param name="matchVariables_assign" label="Assign to variable named" type="text" value=""/> + <param name="arg_string" label="string value" type="text" value="" help="STRING"/> + </when> + <when value="measureGeom"> + <param name="arg_atom1" label="atom1" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber.atomtype'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_atom2" label="atom2" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber.atomtype'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_atom3" label="atom3" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber.atomtype'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_atom4" label="atom4" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber.atomtype'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + </when> + <when value="relax"> + <expand macro="object" /> + </when> + <when value="remove"> + <param name="arg_a" label="a value --> Object you are removing contents FROM" type="text" value="" help="UNIT/RESIDUE/ATOM. The object can be a specific residue [ type 'UNITvariable.residuenumber(or name)' ], or an entire UNIT [ only type 'UNITvariable' ]. "/> + <param name="arg_b" label="b value --> The specific content you are removing" type="text" value="" help="UNIT/RESIDUE/ATOM. The contents can be a single atom [type 'UNITvariable.residuenumber(or name).atomtype(or number)' ], or an entire residue [type 'UNITvariable.residuenumber(or name)' ]. "/> + </when> + <when value="restrainAngle"> + <expand macro="unitvariable" /> + <param name="arg_a" label="atom1" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_b" label="atom2 or the middle atom" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_c" label="atom3" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_force" label="Force constant K_theta" type="text" value="" help="This is the force constant value you are setting to restrain this angle, in kcal/mol/radian^2."/> + <param name="arg_angle" label="Equilibrium angle theta" type="text" value="" help="This is the equilibrium angle, in degrees, between these 3 interacting atoms."/> + </when> + <when value="restrainBond"> + <expand macro="unitvariable" /> + <param name="arg_a" label="atom1" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_b" label="atom2" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_force" label="Force constant K_b" type="text" value="" help="This is the force constant value you are setting to restrain this length, in kcal/mol/angstrom^2. "/> + <param name="arg_length" label="Equilibrium length" type="text" value="" help="This is the equilibrium bond length between these two atoms."/> + </when> + <when value="restrainTorsion"> + <expand macro="unitvariable" /> + <param name="arg_a" label="atom1" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_b" label="atom2" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_c" label="atom3" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_d" label="atom4" type="text" value="" help="Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'." /> + <param name="arg_force" label="Force constant K_phi" type="text" value="" help="This is the force constant you are setting to restrain this dihedral."/> + <param name="arg_phi" label="Equilibrium torsion angle phi" type="text" value="" help="This is the equilibrium torsion angle for this dihedral."/> + <param name="arg_multiplicity" label="multiplicity value" type="text" value="" help="NUMBER"/> + </when> + <when value="saveAmberParm"> + <param name="arg_unit" label="Assign to variable named" type="text" value="" help="The variable name that your system's components are assigned to. This should generally be the same variable used previously with input commands like 'loadPdb'."/> + </when> + <when value="saveAmberParmNetcdf"> + <expand macro="unitvariable" /> + </when> + <when value="saveAmberParmPert"> + <expand macro="unitvariable" /> + </when> + <when value="saveAmberParmPol"> + <expand macro="unitvariable" /> + </when> + <when value="saveAmberParmPolPert"> + <expand macro="unitvariable" /> + </when> + <when value="saveAmberPrep"> + <expand macro="unitvariable" /> + <expand macro="newfile" /> + </when> + <when value="saveMol2"> + <expand macro="unitvariable" /> + + <param name="arg_option" label="option value" type="text" value="" help="NUMBER"/> + </when> + <when value="saveMol3"> + <expand macro="unitvariable" /> + <param name="arg_option" label="option value" type="text" value="" help="NUMBER"/> + </when> + <when value="saveOff"> + <expand macro="object" /> + </when> + <when value="savePdb"> + <param name="arg_unit" label="Assign to variable named" type="text" value="" help="The variable name that your system's components are assigned to. This should generally be the same variable used previously with input commands like 'loadPdb'."/> + </when> + <when value="scaleCharges"> + <expand macro="container" /> + <param name="arg_scale_factor" label="scale_factor value" type="text" value="" help="NUMBER"/> + </when> + <when value="select"> + <expand macro="object" /> + </when> + <when value="sequence"> + <param name="sequence_assign" label="Assign to variable named" type="text" value=""/> + <param name="arg_list" label="list value" type="text" value="" help="LIST"/> + </when> + <when value="set"> + <param name="arg_variable" label="variable value" type="text" value="" help="the variable name that your components are assigned to"/> + <param name="arg_container" label="container value" type="text" value="" help="type'box' if you are using this command to set box dimensions"/> + <param name="arg_dim" label="dimensions value" type="text" value="" help="dimension magnitude for X, Y, and Z"/> + </when> + <when value="set_default"> + <repeat name="defaults" title="Default setting to adjust:"> + <expand macro="defaultsettings" /> + <expand macro="settingoptions" /> + </repeat> + </when> + <when value="setBox"> + <expand macro="unitvariable" /> + <param name="arg_enclosure" label="enclosure value" type="text" value="" help="type 'vdw' or 'centers'"/> + <param name="arg_buffer" label="buffer value" type="text" value="" help="object"/> + </when> + <when value="showdefault"> + </when> + <when value="solvateBox"> + <expand macro="solvateparams" /> + <param name="arg_iso" label="iso value" type="text" value="" help="type 'iso' if using this option"/> + </when> + <when value="solvateCap"> + <expand macro="solvateparams" /> + <param name="arg_position" label="position value" type="text" value="" help="Defines the center of the solvent cap. Can be listed directly using coordinates for { X Y Z }, or you can specify a UNIT, RESIDUE, ATOM, or LIST of any of these 3 as a reference for position."/> + <param name="arg_radius" label="radius value" type="text" value="" help="NUMBER"/> + </when> + <when value="solvateDontClip"> + <expand macro="solvateparams" /> + <param name="arg_closeness" label="closeness value" type="text" value="" help="NUMBER"/> + </when> + <when value="solvateOct"> + <expand macro="solvateparams" /> + <param name="arg_iso" label="iso value" type="text" value="" help="type 'iso' if choosing this option"/> + </when> + <when value="solvateShell"> + <expand macro="solvateparams" /> + <param name="arg_thickness" label="thickness value" type="text" value="" help="NUMBER"/> + </when> + <when value="source"> + <expand macro="builtin_amberfiles" /> + </when> + <when value="transform"> + <param name="arg_atoms" label="atoms value" type="text" value="" help="UNIT/RESIDUE/ATOM. You can transform an entire UNIT, an entire RESIDUE, or a specific atom. Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'. Multiple selections can be typed into this list so a transformation is performed on several components of your system at once, just separate each choice of UNIT/RESIDUE/ATOM with a single space in between. " /> + <param name="arg_matrix_row1" label="Row 1 of matrix" type="text" value="" help="type the following: ' r11 r12 r13 -tx ', where r11-r13 are matrix elements for the X dimension. If you would like to translate along this dimension, assign a value to -tx, in angstroms. For a simple reflection along this axis, set this row to r11=-1, r12=0, r13=0. "/> + <param name="arg_matrix_row2" label="Row 2 of matrix" type="text" value="" help="type the following: ' r21 r22 r23 -tx ', where r21-r23 are matrix elements for the Y dimension. If you would like to translate along this dimension, assign a value to -ty, in angstroms. For a simple reflection along this axis, set this row to r21=0, r22=-1, r23=0. "/> + <param name="arg_matrix_row3" label="Row 3 of matrix" type="text" value="" help="type the following: ' r31 r32 r33 -tz ', where r31-r33 are matrix elements for the Z dimension. If you would like to translate along this dimension, assign a value to -tz, in angstroms. For a simple reflection along this axis, set this row to r31=0, r32=0, r33=-1. "/> + </when> + <when value="translate"> + <param name="arg_atoms" label="list of atoms" type="text" value="" help="UNIT/RESIDUE/ATOM. You can translate an entire UNIT, an entire RESIDUE, or a specific atom. Each atom is defined as 'UNITvariable.residuenumber(or name).atomtype(or number)'. For example, typing 'mol.5.SG' tells tleap that the bonding atom is assigned to the variable 'mol', in residue number 5, and is the atom type 'SG'. Multiple selections can be typed into this list so a transformation is performed on several components of your system at once, just separate each choice of UNIT/RESIDUE/ATOM with a single space in between. " /> + <param name="arg_direction" label="direction value in each dimension" type="text" value="" help="Displace by this amount { X Y Z }. The direction is based on whether each vector is positive or negative. "/> + </when> + <when value="verbosity"> + <param name="arg_level" label="level value" type="text" value="" help="This command sets the level of output that LEaP provides the user. A value of 0 is the default, providing the minimum of messages. A value of 1 will produce more output, and a value of 2 will produce all of the output of level 1 and display the text of the script lines executed with the source command."/> + </when> + <when value="zMatrix"> + <param name="arg_obj" label="obj value" type="text" value="" help="UNIT/RESIDUE/ATOM"/> + <param name="arg_zmatrix" label="zmatrix value" type="text" value="" help="LIST"/> + </when> + </conditional> + </repeat> + </inputs> + <outputs> + <data format="txt" name="output_tleap_in" label="Build tLEaP: tleap.in"/> + <data format="txt" name="output_tleap" label="Build tLEaP: tleap.log"/> + <collection name="output_pdb" type="list" label="Collection of pdb" format="pdb"> + <discover_datasets pattern="(?P<designation>.+)\.pdb" directory="out" format="pdb"/> + </collection> + <collection name="output_top" type="list" label="Collection of topology files" format="prmtop"> + <discover_datasets pattern="(?P<designation>.+)\.prmtop" directory="out" format="prmtop"/> + </collection> + <collection name="output_txt" type="list" label="Collection of txt" format="txt"> + <discover_datasets pattern="(?P<designation>.+)\.txt" directory="out" format="txt"/> + </collection> + <collection name="output_coord" type="list" label="Collection of coordinate files" format="inpcrd"> + <discover_datasets pattern="(?P<designation>.+)\.inpcrd" directory="out" format="inpcrd"/> + </collection> + <collection name="output_mol2" type="list" label="Collection of mol2" format="mol2"> + <discover_datasets pattern="(?P<designation>.+)\.mol2" directory="out" format="mol2"/> + </collection> + <collection name="output_mol3" type="list" label="Collection of mol3" format="mol3"> + <discover_datasets pattern="(?P<designation>.+)\.mol3" directory="out" format="mol3"/> + </collection> + </outputs> + <tests> + <test expect_num_outputs="8"> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="source"/> + <param name="arg_filename" value="oldff/leaprc.ff14SB"/> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="loadAmberParams" /> + <conditional name="file_source"> + <param name="file_source_selector" value="builtin"/> + <param name="arg_filename" value="frcmod.ff14SB"/> + </conditional> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="loadAmberParams" /> + <conditional name="file_source"> + <param name="file_source_selector" value="builtin"/> + <param name="arg_filename" value="frcmod.ionsjc_tip4pew"/> + </conditional> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="loadAmberPrep" /> + <conditional name="file_source"> + <param name="file_source_selector" value="history"/> + <param name="arg_filename" value="ZAFF.prep"/> + </conditional> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="loadAmberParams" /> + <conditional name="file_source"> + <param name="file_source_selector" value="history"/> + <param name="arg_filename" value="ZAFF.frcmod"/> + </conditional> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="loadPdb" /> + <param name="loadPdb_assign" value="mol" /> + <param name="arg_filename" value="sarscov2_helicase_ZincBindingDomain.pdb"/> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="bond" /> + <param name="arg_atom1" value="mol.114.ZN" /> + <param name="arg_atom2" value="mol.5.SG" /> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="set" /> + <param name="arg_variable" value="mol" /> + <param name="arg_container" value="box" /> + <param name="arg_dim" value="12" /> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="addIons" /> + <param name="arg_variable" value="mol" /> + <param name="arg_ion1" value="Cl-" /> + <param name="arg__ion1" value="0" /> + <param name="arg_ion2" value="Na+" /> + <param name="arg__ion2" value="0" /> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="saveAmberParm" /> + <param name="arg_unit" value="mol" /> + </conditional> + </repeat> + <repeat name="tleap_cmds"> + <conditional name="tleap_cond"> + <param name="tleap_cmd" value="savePdb" /> + <param name="arg_unit" value="mol" /> + </conditional> + </repeat> + <output name="output_tleap_in" value="leap_testfile.txt" lines_diff="6"> + <assert_contents> + <has_text text="loadAmberParams frcmod.ff14SB" /> + <has_text text="bond mol.114.ZN mol.5.SG" /> + <has_text text="quit" /> + </assert_contents> + </output> + <output name="output_tleap"> + <assert_contents> + <has_text text="Welcome to LEaP!" /> + </assert_contents> + </output> + <output_collection name="output_top" type="list" count="1"> + <element name="saveAmberParm_topologyfilename_9_1"> + <assert_contents> + <has_text text="N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG1" /> + </assert_contents> + </element> + </output_collection> + <output_collection name="output_coord" type="list" count="1"> + <element name="saveAmberParm_coordinatefilename_9_2"> + <assert_contents> + <has_text text="12.0000000 12.0000000 12.0000000 90.0000000 90.0000000 90.0000000" /> + </assert_contents> + </element> + </output_collection> + <output_collection name="output_pdb" type="list" count="1"> + <element name="savePdb_filename_10_1"> + <assert_contents> + <has_text text="CRYST1 12.000 12.000 12.000 90.00 90.00 90.00 P 1 1" /> + </assert_contents> + </element> + </output_collection> + </test> + </tests> + <help><![CDATA[ +:: + + add a b + + UNIT/RESIDUE/ATOM _a_ + UNIT/RESIDUE/ATOM _b_ + + Add the object _b_ to the object _a_. This command is used to place + ATOMs within RESIDUEs, and RESIDUEs within UNITs. + + addAtomTypes { + { "H" "H" "sp3" } + { "HO" "H" "sp3" } + ... + } + Add mapping of AMBER atom type to element and hybridization. Typically in + leaprc. + + addH obj + + UNIT _obj_ + + Add missing hydrogens and build external coordinates for _obj_. + + addIons unit ion1 #ion1 [ion2 #ion2] + UNIT _unit_ + UNIT _ion1_ + NUMBER _#ion1_ + UNIT _ion2_ + NUMBER _#ion2_ + Adds counterions in a shell around _unit_ using a Coulombic potential + on a grid. If _#ion1_ is 0, the _unit_ is neutralized (_ion1_ must be + opposite in charge to _unit_, and _ion2_ cannot be specified). Otherwise, + the specified numbers of _ion1_ [_ion2_] are added [in alternating order]. + If solvent is present, it is ignored in the charge and steric calculations, + and if an ion has a steric conflict with a solvent molecule, the ion is + moved to the center of said molecule, and the latter is deleted. (To + avoid this behavior, either solvate _after_ addIons, or use addIons2.) + Ions must be monoatomic. Note that the one-at-a-time procedure is not + guaranteed to globally minimize the electrostatic energy. When neutralizing + regular-backbone nucleic acids, the first cations will generally be added + between phosphates, leaving the final two ions to be placed somewhere around + the middle of the molecule. + The default grid resolution is 1 Angstrom, extending from an inner radius + of (max ion size + max solute atom size) to an outer radius 4 Angstroms + beyond. A distance-dependent dielectric is used for speed. + + addIons2 unit ion1 #ion1 [ion2 #ion2] + UNIT _unit_ + UNIT _ion1_ + NUMBER _#ion1_ + UNIT _ion2_ + NUMBER _#ion2_ + Same as addIons, except solvent and solute are treated the same. + + addIonsRand unit ion1 #ion1 [ion2 #ion2] [separation] + + UNIT _unit_ + UNIT _ion1_ + NUMBER _#ion1_ + UNIT _ion2_ + NUMBER _#ion2_ + NUMBER _separation_ + + Adds counterions in a shell around _unit_ by replacing random solvent + molecules. If _#ion1_ is 0, the _unit_ is neutralized (_ion1_ must be + opposite in charge to _unit_, and _ion2_ cannot be specified). Otherwise, + the specified numbers of _ion1_ [_ion2_] are added [in alternating order]. + If _separation_ is specified, ions will be guaranteed to be more than that + distance apart in Angstroms. + + Ions must be monoatomic. This procedure is much faster than addIons, as + it does not calculate charges. Solvent must be present. It must be possible + to position the requested number of ions with the given separation in the + solvent. + + addPath path + + STRING _path_ + + Add the directory in _path_ to the list of directories that are searched + for files specified by other commands. + + addPdbAtomMap list + LIST _list_ + + The atom Name Map is used to try to map atom names read from PDB files + to atoms within residue UNITs when the atom name in the PDB file does + not match an atom in the residue. This enables PDB files to be read + in without extensive editing of atom names. The LIST is a LIST of LISTs: + { {sublist} {sublist} ... } + where each sublist is of the form + { "OddAtomName" "LibAtomName" } + Many `odd' atom names can map to one `standard' atom name, but any single + odd atom name maps only to the last standard atom name it was mapped to. + + addPdbResMap list + LIST _list_ + + The Name Map is used to map residue names read from PDB files to variable + names within LEaP. The LIST is a LIST of LISTs: + { {sublist} {sublist} ... } + Each sublist contains two or three entries to add to the Name Map: + { [terminalflag] PDBName LEaPVar } + where the PDBName will be mapped to the LEaPVar. The terminalflag indicates + the special cases of terminal residues: allowable values are 0 for beginning + residues (N-terminal for proteins, 5' for nucleic acids) and 1 for ending + residues (C-terminal for proteins, 3' for nucleic acids). If the + terminalflag is given, the PDBName->LEaPVar name map will only be applied + for the appropriate terminal residue. The `leaprc' file included with + the distribution contains default mappings. + + alias [alias[ string]] + STRING _alias_ + STRING _string_ + + alias string1 command - equivalence string1 to command. + alias string1 - delete the alias for string1. + alias - report all current aliases. + + alignAxes unit + + UNIT _unit_ + + Translate the geometric center of _unit_ to the origin and align + the principle axes of the ATOMs within _unit_ along the coordinate + axes. This is done by calculating the moment of inertia of the UNIT + using unit mass for each ATOM, and then diagonalizing the resulting + matrix and aligning the eigenvectors along the coordinate axes. + This command modifies the coordinates of the UNIT. It may be + especially useful for preparing long solutes such as nucleic acids + for solvation. + + bond atom1 atom2 [ order ] + + ATOM _atom1_ + ATOM _atom2_ + STRING _order_ + + Create a bond between _atom1_ and _atom2_. Both of these ATOMs must + be contained by the same UNIT. By default, the bond will be a single + bond. By specifying "S", "D", "T", or "A" as the optional argument + _order_ the user can specify a single, double, triple, or aromatic + bond. + + bondByDistance container [ maxBond ] + + UNIT/RESIDUE/ATOM _container_ + NUMBER _maxBond_ + + Create single bonds between all ATOMs in _container_ that are within + _maxBond_ angstroms of each other. If _maxBond_ is not specified, + a default distance of 2 angstroms used. + + center container + UNIT/RESIDUE/ATOM _container_ + + Display the coordinates of the geometric center of the ATOMs within + _container_. + + charge container + + UNIT/RESIDUE/ATOM _container_ + + This command calculates the total charge of the ATOMs within _container_. + The unperturbed and perturbed total charge are displayed. + + check unit [ parmset ] + UNIT _unit_ + PARMSET/STRING _parmset_ + + This command can be used to check the UNIT for internal inconsistencies + that could cause problems when performing calculations. This is + a very useful command that should be used before a UNIT is saved + with saveAmberParm or its variations. + With the optional parmset, all missing parameters are placed in the + PARMSET to allow for easy editing of those parameters. If a string is + passed, a PARMSET will be created with that name. + Currently it checks for the following possible problems: + + - Long bonds. A long bond is greater than 3.0 angstroms. + + - Short bonds. A short bond is less than 0.5 angstroms. + + - Non-integral total charge of the UNIT. + + - Missing types. + + - Close contacts between non-bonded ATOMs. A close contact is + less than 1.5 angstroms. + + clearPdbAtomMap + + Clear the Name Map used for ``second-chance'' mapping of atom names in + PDB files to atoms within residue UNITs. See addPdbAtomMap. + + clearPdbResMap + + Clear the Name Map used to map residue names in PDB files to variable + names within LEaP. See addPdbResMap. + + clearVariables [ list ] + + LIST _list_ + + This command removes variables from LEaP. If the _list_ argument + is provided, then only the variables in the LIST will be removed. + If no argument is provided then ALL variables will be removed. + + variable = combine list + object _variable_ + LIST _list_ + + Combine the contents of the UNITs within _list_ into a single UNIT. + The new UNIT is placed in _variable_. This command is similar to + the sequence command except it does not link the ATOMs of the UNITs + together. + + newvariable = copy variable + + object _newvariable_ + object _variable_ + + Create an exact duplicate of the object _variable_. Changing the object + _variable_ will not affect the object _newvariable_. + This is in contrast to the situation created by "newvariable = variable" + in which both names reference the same object. + + variable = createAtom name type charge + + ATOM _variable_ + STRING _name_ + STRING _type_ + NUMBER _charge_ + + Return a new ATOM with _name_, _type_, and _charge_. + + variable = createParmset name + PARMSET _variable_ + STRING _name_ + + Return a new and empty PARMSET with the name _name_. + + variable = createResidue name + RESIDUE _variable_ + STRING _name_ + + Return a new and empty RESIDUE with the name _name_. + + variable = createUnit name + UNIT _variable_ + STRING _name_ + + Return a new and empty UNIT with the name _name_. + + crossLink res1 conn1 res2 conn2 + + RESIDUE _res1_ + STRING _connect1_ + RESIDUE _res2_ + STRING _connect2_ + + Create a bond between ATOMs at the connection point specified by + _conn1_ and _conn2_. The argument _conn1_ and _conn2_ can have the + following values: + + Name_ Alternatives__ + $connect0 $nend, $firstend + $connect1 $cend, $lastend + $connect2 $send, $disulphide + $connect3 + $connect4 + $connect5 + + debugOff filename + + STRING _filename_ + + This command is a system debugging function. It turns off debugging + messages from the source (.c) file _filename_. The symbol * + matches all files. The default for all filenames is `off'. + Note that system debugging is in effect only if LEaP was compiled + with the preprocessor macro DEBUG defined. + + debugOn filename + + STRING _filename_ + + This command is a system debugging function. It turns on debugging + messages from the source (.c) file _filename_. The symbol * + matches all files. The default for all filenames is `off'. + Note that system debugging is in effect only if LEaP was compiled + with the preprocessor macro DEBUG defined. + + debugStatus + This command is a memory debugging function. It displays various + messages that describe LEaP's usage of system resources. + Note that memory debugging is in effect only if LEaP was compiled + with the preprocessor macro MEMORY_DEBUG defined; MEMORY_DEBUG values + range from 1 through 4 with the greatest being the most aggressive. + + deleteBond atom1 atom2 + + ATOM _atom1_ + ATOM _atom2_ + + Remove the bond between the ATOMs _atom1_ and _atom2_. If no bond + exists, an error will be displayed. + + deleteOffLibEntry library entry + STRING _library_ + STRING _entry_ + + Delete _entry_ from the Object File Format file named _library_. + + deleteRestraint unit a b [c [d]] + + UNIT _unit_ + ATOM _a_ + ATOM _b_ + ATOM _c_ + ATOM _d_ + + Remove a bond, angle, or torsion restraint from _unit_, depending + on the number of ATOMs specified. + + desc variable + object _variable_ + + Print a description of the object. + + deSelect obj + + UNIT/RESIDUE/ATOM _obj_ + + Clears the SELECT flag on all ATOMs within _obj_. See the select command. + + displayPdbAtomMap + + Display the Name Map used for ``second chance'' mapping of atom names + in PDB files to atoms within residue UNITs. See addPdbAtomMap. + + displayPdbResMap + + Display the Name Map used to map residue names in PDB files to variable + names within LEaP. See addPdbResMap. + + edit unit-parmset + UNIT/PARMSET _unit-parmset_ + + In xLEaP this command creates a unit editor or parameter set editor + that contains the UNIT or PARMSET _unit-parmset_. The user can view + and edit the contents of the UNIT or PARMSET by using the mouse. + If _unit-parmset_ is a PARMSET, then the user may select the Atom, Bond, + Angle, Torsion, Improper Torsion, or Hydrogen Bond Parameters to + edit by selecting the appropriate button. + In tLEaP this command prints an error message. + + flip obj + + UNIT _obj_ + + Flips the chirality of the selected atoms within _obj_. + + groupSelectedAtoms unit name + + UNIT _unit_ + STRING _name_ + + Create a group within _unit_ with the name _name_ using all of the + ATOMs within the UNIT that are selected. If the group has already + been defined then overwrite the old group. + + help [string] + + STRING _string_ + + This command prints a description of the command in _string_. If + the STRING is not given then a list of legal STRINGs is provided. + + impose unit seqlist internals + + UNIT _unit_ + LIST _seqlist_ + LIST _internals_ + + The impose command allows the user to impose internal coordinates + on the UNIT. The list of RESIDUEs to impose the internal coordinates + upon is in _seqlist_. The internal coordinates to impose are in + the LIST _internals_. + The command works by looking into each RESIDUE within the UNIT that + is listed in the _seqlist_ argument and attempts to apply each of + the internal coordinates within _internals_. The _seqlist_ argument + is a LIST of NUMBERs that represent sequence numbers or ranges of + sequence numbers. Ranges of sequence numbers are represented by + two-element LISTs that contain the first and last sequence number + in the range. The user can specify sequence number ranges that are + larger than what is found in the UNIT. For example the range { 1 999 } + represents all RESIDUEs in a 200 RESIDUE UNIT. + The _internals_ argument is a LIST of LISTs. Each sublist contains + a sequence of ATOM names which are of type STRING followed by the + value of the internal coordinate. See the output of help _types_ for + details on specifying STRINGs. Examples of the impose command are: + + impose peptide { 1 2 3 } { { $N $CA $C $N -40.0 } { $C $N $CA $C + -60.0 } } + + The RESIDUEs with sequence numbers 1, 2, and 5 within the UNIT peptide + will assume an alpha helix conformation. + + impose peptide { 1 2 { 5 10 } 12 } { { "CA" "CB" 5.0 } } + + This will impose on the residues with sequence numbers 1, 2, 5, 6, + 7, 8, 9, 10, and 12 within the UNIT peptide a bond length of 5.0 + angstroms between the alpha and beta carbons. RESIDUEs without an + ATOM named $CB (like glycine) will be unaffected. + Three types of conformational change are supported; bond length changes, + bond angle changes, and torsion angle changes. If the conformational + change involves a torsion angle, then all dihedrals around the central + pair of atoms are rotated. The entire list of internals are applied + to each RESIDUE. + + list + List all of the variables currently defined. + + listOff library + STRING _library_ + + List the UNITs/PARMSETs stored within the Object File Format file + named _library_. + + variable = loadAmberParams filename + PARMSET _variable_ + STRING _filename_ + + Load an AMBER format parameter set file and place it in _variable_. + All interactions defined in the parameter set will be contained within + _variable_. This command causes the loaded parameter set to be included + in LEaP's list of parameter sets that are searched when parameters are + required. General proper and improper torsion parameters are modified, + the AMBER general type "X" is replaced with the LEaP general type "?". + + loadAmberPrep filename [ prefix ] + + STRING _filename_ + STRING _prefix_ + + This command loads an AMBER PREP input file. For each residue that + is loaded, a new UNIT is constructed that contains a single RESIDUE + and a variable is created with the same name as the name of the residue + within the PREP file. If the optional argument _prefix_ is provided + it will be prefixed to each variable name; this feature is used to + prefix united atom residues, which have the same names as all-atom + residues, with the string $U to distinguish them. + + variable = loadMol2 filename + STRING _filename_ + + Load a Sybyl Mol2-format file with the file name _filename_. The UNIT + loaded will have the name specified for the MOLECULE in the input file. + + variable = loadMol3 filename + STRING _filename_ + + Load a Sybyl-derived Mol3-format file with the file name _filename_. + The UNIT loaded will have the name specified for the MOLECULE in the + input file. + + More information: + http://q4md-forcefieldtools.org/Tutorial/leap-mol3.php + + loadOff filename + STRING _filename_ + + This command loads the Object File Format library within the file named + _filename_. All UNITs and PARMSETs within the library will be loaded. + The objects are loaded into LEaP under the variable names the objects + had when they were saved. Variables already in existence that have the + same names as the objects being loaded will be overwritten. PARMSETs + loaded using this command are included in LEaP's library of PARMSETs + that is searched whenever parameters are required. + + variable = loadPdb filename + STRING _filename_ + + Load a Protein Data Bank format file with the file name _filename_. + The sequence numbers of the RESIDUEs will be determined from the order + of residues within the PDB file ATOM records. For each residue in the + PDB file, LEaP searches the variables currently defined for variable + names that match the residue name. If a match is found then the + contents of the variable are copied into the UNIT created for the PDB + structure. If no PDB `TER' card separates the current residue from the + previous one, a bond is created between the connect1 ATOM of the + previous residue and the connect0 atom of the new one. (A PDB TER + record is also used to detect a new residue in the case of contiguous + residues with identical residue sequence numbers.) As atoms are read + from the ATOM records, their coordinates are written into the + correspondingly named ATOMs within the residue being built. If the + entire residue is read and it is found that ATOM coordinates are missing + then external coordinates are built from the internal coordinates that + were defined in the matching UNIT (residue) variable. This allows LEaP + to build coordinates for hydrogens and lone pairs which are not + specified in PDB files. + + loadPdbUsingSeq filename unitlist + + STRING _filename_ + LIST _unitlist_ + + This command reads a Protein Data Bank format file from the file + named _filename_. This command is identical to loadPdb except it + does not use the residue names within the PDB file. Instead, the + sequence is defined by the user in _unitlist_. For more details + see loadPdb. + + logFile filename + + STRING _filename_ + + This command opens the file with the file name _filename_ as a log + file. User input and ALL output is written to the log file. Output + is written to the log file as if the verbosity level were set to 2. + + variable = matchVariables string + + LIST _variable_ + STRING _string_ + + Create a LIST of variables with names that match _string_. The _string_ + argument can contain the wildcard characters "?" and "*" to match any + single character or substring of characters, respectively. + + measureGeom atom1 atom2 [ atom3 [ atom4 ] ] + ATOM _atom1_ _atom2_ _atom3_ _atom4_ + + Measure the distance, angle, or torsion between two, three, or four ATOMs, + respectively. + + quit + + relax obj + + UNIT _obj_ + + Relaxes the selected atoms within _obj_. + + remove a b + + UNIT/RESIDUE/ATOM _a_ + UNIT/RESIDUE/ATOM _b_ + + Remove the object _b_ from the object _a_. If _a_ is not contained + by _b_ then an error message will be displayed. This command is + used to remove ATOMs from RESIDUEs, and RESIDUEs from UNITs. If + the object represented by _b_ is not referenced by some variable + name then it will be destroyed. + + restrainAngle unit a b c force angle + + UNIT _unit_ + ATOM _a_ + ATOM _b_ + ATOM _c_ + NUMBER _force_ + NUMBER _angle_ + + Add an angle restraint to _unit_ between atoms _a_, _b_, and _c_, + having force constant of _force_, and equilibrium angle _angle_. + + restrainBond unit a b force length + + UNIT _unit_ + ATOM _a_ + ATOM _b_ + NUMBER _force_ + NUMBER _length_ + + Add a bond (distance) restraint to _unit_ between atoms _a_ and _b_ + with a force constant of _force_ and an equilibrium distance of _length_. + + restrainTorsion unit a b c d force phi multiplicity + + UNIT _unit_ + ATOM _a_ + ATOM _b_ + ATOM _c_ + ATOM _d_ + NUMBER _force_ + NUMBER _phi_ + NUMBER _multiplicity_ + + Add a torsion restraint to _unit_ between atoms _a_, _b_, _c_, and + _d_, with a force constant of _force_, an equilibrium torsion angle + of _phi_, and a multiplicity of _multiplicity_. + + saveAmberParm unit topologyfilename coordinatefilename + + UNIT _unit_ + STRING _topologyfilename_ + STRING _coordinatefilename_ + + Save the AMBER topology and coordinate files for the UNIT into the + files named _topologyfilename_ and _coordinatefilename_ respectively. + This command will cause LEaP to search its list of PARMSETs for + parameters defining all of the interactions between the ATOMs within + the UNIT. This command produces a topology file and a coordinate file + which are identical in format to those produced by the AMBER program + PARM, and which can be read into AMBER and SPASMS for energy minimization, + dynamics, or nmode calculations. + See also: saveAmberParmPol, saveAmberParmPert, and saveAmberParmPolPert + for including atomic polarizabilities and preparing free energy + perturbation calculations and saveAmberParmNetcdf for saving in a + binary format. + + saveAmberParmNetcdf unit topologyfilename coordinatefilename + + UNIT _unit_ + STRING _topologyfilename_ + STRING _coordinatefilename_ + + Save the AMBER topology and coordinate files for the UNIT into the + files named _topologyfilename_ and _coordinatefilename_ respectively. + This command will cause LEaP to search its list of PARMSETs for + parameters defining all of the interactions between the ATOMs within + the UNIT. This command produces a topology file and a coordinate file + which can be read into AMBER and SPASMS for energy minimization, dynamics, + or nmode calculations. + The coordinate file written will be in the binary NetCDF AMBER restart + format, which enables the writing of larger input files and quicker I/O. + Use saveAmberParm for the regular ASCII coordinate format. + + saveAmberParmPert unit topologyfilename coordinatefilename + + UNIT _unit_ + STRING _topologyfilename_ + STRING _coordinatefilename_ + + Save the AMBER topology and coordinate files for the UNIT into the + files named _topologyfilename_ and _coordinatefilename_ respectively. + This command will cause LEaP to search its list of PARMSETs for + parameters defining all of the interactions between the ATOMs within + the UNIT - including the perturbed ATOMs (which are ignored by the + vanilla saveAmberParm command). This command produces a topology file + and a coordinate file that are identical in format to those produced by + the AMBER PARM program using the PERT option, and which can be read into + AMBER and SPASMS for free energy calculations. + + saveAmberParmPol unit topologyfilename coordinatefilename + + Like saveAmberParm, but includes atomic polarizabilities in the topology + file for use with IPOL=1 in Sander. The polarizabilities are according + to atom type, and are defined in the 'mass' section of the parm.dat or + frcmod file. Note: charges are normally scaled when polarizabilities are + used - see scaleCharges for an easy way of doing this. + + saveAmberParmPolPert unit topologyfilename coordinatefilename + + Like saveAmberParmPert, but includes atomic polarizabilities in the topology + file for use with IPOL=1 in Gibbs. The polarizabilities are according to + atom type, and are defined in the 'mass' section of the parm.dat or frcmod + file. Note: charges are normally scaled when polarizabilities are used - + see scaleCharges for an easy way of doing this. + + saveAmberPrep unit filename + + UNIT _unit_ + STRING _filename_ + + Save all residues in the UNIT to a prep.in file. All possible improper + dihedrals are given for each residue, so unwanted ones need to be + deleted from the file. 'Connect0' and 'connect1' atoms must be defined + for each residue. + + saveMol2 unit filename option + + UNIT _unit_ + STRING _filename_ + NUMBER _option_ + + Write UNIT to the file _filename_ as a Mol2 format file. + option = 0 for Default atom types + option = 1 for AMBER atom types + + More information: + https://upjv.q4md-forcefieldtools.org/Tutorial/leap-mol2.php + + saveMol3 unit filename option + + UNIT _unit_ + STRING _filename_ + NUMBER _option_ + + Write UNIT to the file _filename_ as a Mol3 format file. + option = 0 for Default atom types + option = 1 for AMBER atom types + + More information: + http://q4md-forcefieldtools.org/Tutorial/leap-mol3.php + + saveOff object filename + + object _object_ + STRING _filename_ + + The saveOff command allows the user to save UNITs, and PARMSETs to a + file named _filename_. The file is written using the Object File + Format (OFF) and can accommodate an unlimited number of uniquely + named objects. The names by which the objects are stored are the + variable names specified in the argument of this command. If the + file _filename_ already exists then the new objects will be added + to the file. If there are objects within the file with the same + names as objects being saved then the old objects will be overwritten. + The argument _object_ can be a single UNIT, a single PARMSET, or + a LIST of mixed UNITs and PARMSETs. + + savePdb unit filename + + UNIT _unit_ + STRING _filename_ + + Write UNIT to the file _filename_ as a PDB format file. + + scaleCharges container scale_factor + + UNIT/RESIDUE/ATOM _container_ + NUMBER _scale_factor_ + + This command scales the charges in the object by _scale_factor_, + which must be > 0. It is useful for building systems for use + with polarizable atoms, e.g. + > x = copy solute + > scaleCharges x 0.8 + > y = copy WATBOX216 + > scalecharges y 0.875 + > solvatebox x y 10 + > saveamberparmpol x x.top x.crd + + select obj + + UNIT/RESIDUE/ATOM _obj_ + + Sets the SELECT flag on all ATOMs within _obj_. See the deSelect command. + + variable = sequence list + + LIST _list_ + + The sequence command is used to create a new UNIT by copying the + contents of a LIST of UNITs. As each UNIT in the list is copied, + a bond is created between its head atom and the tail ATOM of the + previous UNIT, if both connect ATOMs are defined. If only one of + the connect pair is defined, a warning is generated and no bond is + created. If neither connection ATOM is defined then no bond is + created. As each RESIDUE within a UNIT is copied, it is assigned a + sequence number reflecting the order added. The order of RESIDUEs + in multi-RESIDUE UNITs is maintained. + This command builds reasonable starting coordinates for the new UNIT + by assigning internal coordinates to the linkages between the component + UNITs and building the Cartesian coordinates from these and the + internal coordinates of the component UNITs. + + set default variable value + STRING _variable_ + STRING _value_ + OR + set container parameter object + UNIT/RESIDUE/ATOM/STRING _container_ + STRING _parameter_ + object _object/value_ + + This command sets the values of some global parameters (when the first + argument is "default") or sets various parameters associated with _container_. + + To see the possible variables for "set default", type "help set_default". + + The box parameter of a UNIT defines the bounding box of the UNIT; this is + not a UNIT's periodic box. The setBox and solvate family of commands add a + periodic box to a UNIT; for a description, type, e.g., "help setBox". + + The more useful parameters for each type of _container_ are the following: + container parameters values + + UNIT name STRING + head, tail ATOM [e.g. unit.1.1] + restype "protein" "nucleic" "saccharide" "solvent" + "undefined" [sets all residues in UNIT] + box LIST [side lengths: {A B C}] + or NUMBER [cube side length] or "null" + cap LIST [center, radius: {X Y Z R}] + or "null" + + RESIDUE name STRING + [e.g. restype [see UNIT] + unit.1] connect0, connect1 ATOM [e.g. unit.1.1] + imagingAtom ATOM [e.g. unit.1.1] + + ATOM name, pertName STRING [<= 4 chars] + [e.g. type, pertType STRING [<= 2 chars] + unit.1.1] element STRING + pert "true" [or pert flag unset] + charge, pertCharge DOUBLE + position LIST [{X Y Z}] + + Allowed arguments to "set default variable value" are these: + variables values descriptions + + PdbWriteCharges "on" add charges to each ATOM record + "off" don't do this (default) + + OldPrmtopFormat "on" use prmtop format from Amber6 and earlier + "off" use the new prmtop format (default) + + Gibbs "on" require perturbed atoms to be set explicitly + (needed for gibbs) + "off" set perturbed if Type != PertType (default) + (OK for sander) + + UseResIds "on" put cols 22-27 of the input pdb file into + "off" a RESIDUE_ID table in prmtop files; default + is "off"; only works with new prmtop formats, + and when a single loadPdb command is used to + create a unit. + + Charmm "on" include terms for CHARMM22 force fields + "off" don't include these (default) + + DeleteExtraPointAngles + "on" delete angles and torsions relating to + extra points (default) + "off" don't delete these (for older codes only) + + FlexibleWater "on" allow for flexible 3-point water models + "off" assume 3-point water models are rigid (default) + + PBRadii "bondi" use Bondi radii for generalized Born + "mbondi" use H-modified Bondi radii (default) + "mbondi2" use H(N)-modified Bondi radii + "mbondi3" ArgH and AspGluO modified Bondi2 radii + "parse" Radii from the Sitkoff et al. parse parameters + "pbamber" Huo and Kollman optimized radii (old!) + "amber6" use radii that were the default in amber6 + (only recommended for backwards compat.) + + Dielectric "distance" use distance-dependent dielectric (default) + "constant" use constant dielectric + + dipole_damp_factor real sets the default value for "DIPOLE_DAMP_FACTOR" + for dipole screening factors in Thole models. + Valid value > 0.0 + + sceescalefactor real sets the default value for "SCEE_SCALE_FACTOR" + for 1-4 EEL scaling factors. Valid value > 0.0. + Default=1.2. + + scnbscalefactor real sets the default value for "SCNB_SCALE_FACTOR" + for 1-4 NB scaling factors. Valid value > 0.0. + Default=2.0. + + CMAP "on" include CMAP corrections for dihedrals + "off" don't include these (default) + + PHIPSIMAP "on" include residue-based PHIPSI parameters + "off" don't include these (default) + + ipol integer Sets the default value for IPOL. + Valid values are 0 - 4. + Default value is 0, meaning disabled. + + nocenter "on" coordinates will not be centered in the + periodic simulation box + "off" coordinates will be centered (default) + + reorder_residues "on" solvent will be moved to the end (default) + "off" residue order will be maintained as input. + Beta feature: use at your own risk! + + setBox solute enclosure [ buffer ] + UNIT _solute_ + "vdw" OR "centers" _enclosure_ + object _buffer_ + + The setBox command creates a periodic box around the _solute_ UNIT, turning + it into a periodic system for the simulation programs. It does not add + any solvent to the system. The choice of "vdw" or "centers" determines + whether the box encloses all entire atoms or just all atom centers - + use "centers" if the system has been previously equilibrated as a + periodic box. See the solvateBox command for a description of the + buffer object, which extends either type of box by an arbitrary amount. + + showDefault [ variable OR all OR * ] + STRING _variable_ + + The showdefault command shows the values assigned to the variables by + the "set default" command. Without variable, with "all", or with "*", + all default variables are shown. + + solvateBox solute solvent buffer [ "iso" ] [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + object _buffer_ + NUMBER _closeness_ + + The solvateBox command creates a solvent box around the _solute_ UNIT. + The _solute_ UNIT is modified by the addition of _solvent_ RESIDUEs. + + The user may want to first align long solutes that are not expected + to tumble using alignAxes, in order to minimize box volume. + + The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. Note that + constant pressure equilibration is required to bring the artificial box + to reasonable density, since Van der Waals voids remain due to the + impossibility of natural packing of solvent around the solute and at + the edges of the box. + + The solvent box UNIT is copied and repeated in all three spatial directions + to create a box containing the entire solute and a buffer zone defined + by the _buffer_ argument. The _buffer_ argument defines the distance, + in angstroms, between the wall of the box and the closest ATOM in the + solute. + + If the buffer argument is a single NUMBER, then the buffer distance is + the same for the x, y, and z directions, unless the "iso" option is used + to make the box isometric, with the shortest box clearance = buffer. If + "iso" is used, the solute is rotated to orient the principal axes, + otherwise it is just centered on the origin. + + If the buffer argument is a LIST of three NUMBERS, then the NUMBERs are + applied to the x, y, and z axes respectively. As the larger box is created + and superimposed on the solute, solvent molecules overlapping the solute + are removed. + + The optional _closeness_ parameter can be used to control the extent to + which _solvent_ ATOMs overlap _solute_ ATOMs. The default value of + the _closeness_ argument is 1.0, which allows no overlap. Smaller + values allow solvent ATOMs to overlap _solute_ ATOMs by (1 - closeness) * + R*ij, where R*ij is the sum of the Van der Waals radii of solute and + solvent atoms. Values greater than 1 enforce a minimum gap between + solvent and solute of (closeness - 1) * R*ij. + + This command modifies the _solute_ UNIT in several ways. First, the + coordinates of the ATOMs are modified to move the center of a box + enclosing the Van der Waals radii of the atoms to the origin. Secondly, + the UNIT is modified by the addition of _solvent_ RESIDUEs copied from + the _solvent_ UNIT. Finally, the box parameter of the new system (still + named for the _solute_) is modified to reflect the fact that a periodic, + rectilinear solvent box has been created around it. + + solvateCap solute solvent position radius [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + object _position_ + NUMBER _radius_ + NUMBER _closeness_ + + The solvateCap command creates a solvent cap around the _solute_ UNIT + or a part thereof. The _solute_ UNIT is modified by the addition of + _solvent_ RESIDUEs. + The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. The _solvent_ + box is repeated in all three spatial directions and _solvent_ RESIDUEs + selected to create a solvent sphere with a radius of _radius_ Angstroms. + + The _position_ argument defines where the center of the solvent cap + is to be placed. If _position_ is a UNIT, RESIDUE, ATOM, or a LIST + of UNITs, RESIDUEs, or ATOMs, then the geometric center of the ATOMs + within the object will be used as the center of the solvent cap sphere. + If _position_ is a LIST containing three NUMBERs then the _position_ + argument will be treated as a vector that defines the position of + the solvent cap sphere center. + + The optional _closeness_ parameter can be used to control the extent to + which _solvent_ ATOMs overlap _solute_ ATOMs. The default value of + the _closeness_ argument is 1.0, which allows no overlap. Smaller + values allow solvent ATOMs to overlap _solute_ ATOMs by (1 - closeness) * + R*ij, where R*ij is the sum of the Van der Waals radii of solute and + solvent atoms. Values greater than 1 enforce a minimum gap between + solvent and solute of (closeness - 1) * R*ij. + + This command modifies the _solute_ UNIT in several ways. First, + the UNIT is modified by the addition of _solvent_ RESIDUEs copied + from the _solvent_ UNIT. Secondly, the cap parameter of the UNIT + _solute_ is modified to reflect the fact that a solvent cap has been + created around the solute. + + solvateDontClip solute solvent buffer [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + object _buffer_ + NUMBER _closeness_ + + This command is identical to the solvateBox command except that the + solvent box that is created is not clipped to the boundary of the + _buffer_ region. This command forms larger solvent boxes than does + solvateBox because it does not cause solvent that is outside the buffer + region to be discarded. This helps to preserve the periodic structure + of properly constructed solvent boxes, preventing hot-spots from + forming. + + solvateOct solute solvent buffer [ "iso" ] [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + object _buffer_ + NUMBER _closeness_ + + The solvateOct command is the same as solvateBox, except the corners + of the box are sliced off, resulting in a truncated octahedron, which + typically gives a more uniform distribution of solvent around the + solute. + + In solvateOct, when a LIST is given for the buffer argument, four + numbers are given instead of three, where the fourth is the diagonal + clearance. If 0.0 is given as the fourth number, the diagonal clearance + resulting from the application of the x,y,z clearances is reported. If + a non-0 value is given, this may require scaling up the other clearances, + which is also reported. Similarly, if a single number is given, any + scaleup of the x,y,z buffer to accommodate the diagonal clip is reported. + + If the "iso" option is used, the isometric truncated octahedron is + rotated to an orientation used by the PME code, and the box and angle + dimensions output by the saveAmberParm* commands are adjusted for PME + code imaging. + + solvateShell solute solvent thickness [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + NUMBER _thickness_ + NUMBER _closeness_ + + The solvateShell command creates a solvent shell around the _solute_ UNIT. + The _solute_ UNIT is modified by the addition of _solvent_ RESIDUEs. + + The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. The _solvent_ box + is repeated in all three spatial directions and _solvent_ RESIDUEs selected + to create a solvent shell with a radius of _thickness_ Angstroms around the + _solute_. + + The _thickness_ argument defines the maximum distance a _solvent_ ATOM may + be from the closest _solute_ ATOM. + + The optional _closeness_ parameter can be used to control overlap of _solvent_ + with _solute_ ATOMs. The default value of the _closeness_ argument is + 1.0, which allows contact but no overlap. Please see the solvateBox + command for more details on the _closeness_ parameter. + + source filename + STRING _filename_ + + This command executes LEaP commands within a text file. To display the + commands as they are read, see the verbosity command. The text within + the source file must be formatted exactly like the text the user types + into LEaP. + + transform atoms matrix + + CONTAINER/LIST _atoms_ + LIST _matrix_ + + Translate all of the ATOMs within _atoms_ by the (3X3) or (4X4) matrix + defined by the 9 or 16 NUMBERs in the LIST of LISTs _matrix_. + { { r11 r12 r13 -tx } + { r21 r22 r23 -ty } + { r31 r32 r33 -tz } + { 0 0 0 1 } } + The diagonal upper left elements, rII can be used for symmetry operations, + e.g. a reflection in the XY plane can be produced with r11=1, r22=1, r33=-1 + where the other rIJ elements are 0. The -t column is used to specify + translations along the appropriate axes (0 for no translation). + + translate atoms direction + + UNIT/RESIDUE/ATOM _atoms_ + LIST _direction_ + + Translate all of the ATOMs within _atoms_ by the vector defined by + the three NUMBERs in the LIST _ direction_. + + verbosity level + + NUMBER _level_ + + This command sets the level of output that LEaP provides the user. + A value of 0 is the default, providing the minimum of messages. A + value of 1 will produce more output, and a value of 2 will produce + all of the output of level 1 and display the text of the script lines + executed with the source command. + + zMatrix obj zmatrix + + UNIT/RESIDUE/ATOM _obj_ + LIST _zmatrix_ + + The zMatrix command is quite complicated. It is used to define the + external coordinates of ATOMs within _obj_ using internal coordinates. + The second parameter of the zMatrix command is a LIST of LISTs; each + sub-list has several arguments: + + { a1 a2 bond12 } + + This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms + along the x-axis from ATOM _a2_. If ATOM _a2_ does not have coordinates + defined then ATOM _a2_ is placed at the origin. + + { a1 a2 a3 bond12 angle123 } + + This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms + away from ATOM _a2_ making an angle of _angle123_ degrees between + _a1_, _a2_ and _a3_. The angle is measured in a right hand sense + and in the x-y plane. ATOMs _a2_ and _a3_ must have coordinates defined. + + { a1 a2 a3 a4 bond12 angle123 torsion1234 } + + This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms + away from ATOM _a2_, creating an angle of _angle123_ degrees between + _a1_, _a2_, and _a3_, and making a torsion angle of _torsion1234_ between + _a1_, _a2_, _a3_, and _a4_. + + { a1 a2 a3 a4 bond12 angle123 angle124 orientation } + + This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms + away from ATOM _a2_, making angles _angle123_ between ATOMs _a1_, + _a2_, and _a3_, and _angle124_ between ATOMs _a1_, _a2_, and _a4_. The + argument _orientation_ defines whether the ATOM _a1_ is above or below + a plane defined by the ATOMs _a2_, _a3_, and _a4_. If _orientation_ + is positive then _a1_ will be placed in such a way so that the inner + product of (_a3_-_a2_) cross (_a4_-_a2_) with (_a1_-_a2_) is positive. + Otherwise _a1_ will be placed on the other side of the plane. This + allows the coordinates of a molecule like fluoro-chloro-bromo-methane + to be defined without having to resort to dummy atoms. + The first arguments within the zMatrix entries ( _a1_, _a2_, _a3_, + _a4_ ) are either ATOMs or STRINGs containing names of ATOMs within + _obj_. The subsequent arguments are all NUMBERs. Any ATOM can be + placed at the _a1_ position, even those that have coordinates defined. + This feature can be used to provide an endless supply of dummy atoms, + if they are required. A predefined dummy atom with the name "*" + (a single asterisk, no quotes) can also be used. + No order is imposed in the sub-lists. The user can place sub-lists + in arbitrary order, as long as they maintain the requirement that + all atoms _a2_, _a3_, and _a4_ must have external coordinates defined, + except for entries that define the coordinate of an ATOM using only + a bond length. + + + ]]> </help> + <expand macro="citations" /> +</tool>