# HG changeset patch
# User chemteam
# Date 1643303786 0
# Node ID 8a839e6a1e3e5d73ac4826daa75372200e3cf8cb
# Parent  c280abd461a6e7c2e5ac9605d2131b16c31790e8
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"

diff -r c280abd461a6 -r 8a839e6a1e3e macros.xml
--- a/macros.xml	Tue Nov 30 09:58:56 2021 +0000
+++ b/macros.xml	Thu Jan 27 17:16:26 2022 +0000
@@ -1,23 +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="citations">
-    <citations>
-      <citation type="doi">10.1002/jcc.20290</citation>
-      <citation type="bibtex">
+	<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>
+			<option value="epILE.prepin">epILE.prepin</option>
+			<option value="epHIE.prepin">epHIE.prepin</option>
+			<option value="aminoct10.in">aminoct10.in</option>
+			<option value="epCYS.prepin">epCYS.prepin</option>
+			<option value="epGLN.prepin">epGLN.prepin</option>
+			<option value="epLYS.prepin">epLYS.prepin</option>
+			<option value="epARG.prepin">epARG.prepin</option>
+			<option value="epGLY.prepin">epGLY.prepin</option>
+			<option value="nma.in">nma.in</option>
+			<option value="uni_aminont03.in">uni_aminont03.in</option>
+			<option value="nucleic10.in">nucleic10.in</option>
+			<option value="epMET.prepin">epMET.prepin</option>
+			<option value="dna_nuc94-bsc0_chiOl4-ezOL1.in">dna_nuc94-bsc0_chiOl4-ezOL1.in</option>
+			<option value="aminont12.in">aminont12.in</option>
+			<option value="protonated_nucleic/RGE_noP.pdb">protonated_nucleic/RGE_noP.pdb</option>
+			<option value="protonated_nucleic/DA+_noP.pdb">protonated_nucleic/DA+_noP.pdb</option>
+			<option value="protonated_nucleic/DC+.pdb">protonated_nucleic/DC+.pdb</option>
+			<option value="protonated_nucleic/RC+_noP.pdb">protonated_nucleic/RC+_noP.pdb</option>
+			<option value="protonated_nucleic/DC+_noP.pdb">protonated_nucleic/DC+_noP.pdb</option>
+			<option value="protonated_nucleic/RC+.pdb">protonated_nucleic/RC+.pdb</option>
+			<option value="protonated_nucleic/RGE.pdb">protonated_nucleic/RGE.pdb</option>
+			<option value="protonated_nucleic/DTE_noP.pdb">protonated_nucleic/DTE_noP.pdb</option>
+			<option value="protonated_nucleic/DGE_noP.pdb">protonated_nucleic/DGE_noP.pdb</option>
+			<option value="protonated_nucleic/RG-.pdb">protonated_nucleic/RG-.pdb</option>
+			<option value="protonated_nucleic/RU-_noP.pdb">protonated_nucleic/RU-_noP.pdb</option>
+			<option value="protonated_nucleic/DT-_noP.pdb">protonated_nucleic/DT-_noP.pdb</option>
+			<option value="protonated_nucleic/RA+_noP.pdb">protonated_nucleic/RA+_noP.pdb</option>
+			<option value="protonated_nucleic/DA+.pdb">protonated_nucleic/DA+.pdb</option>
+			<option value="protonated_nucleic/RUE_noP.pdb">protonated_nucleic/RUE_noP.pdb</option>
+			<option value="protonated_nucleic/DTE.pdb">protonated_nucleic/DTE.pdb</option>
+			<option value="protonated_nucleic/DT-.pdb">protonated_nucleic/DT-.pdb</option>
+			<option value="protonated_nucleic/DG-.pdb">protonated_nucleic/DG-.pdb</option>
+			<option value="protonated_nucleic/RG-_noP.pdb">protonated_nucleic/RG-_noP.pdb</option>
+			<option value="protonated_nucleic/DG-_noP.pdb">protonated_nucleic/DG-_noP.pdb</option>
+			<option value="protonated_nucleic/DGE.pdb">protonated_nucleic/DGE.pdb</option>
+			<option value="protonated_nucleic/RU-.pdb">protonated_nucleic/RU-.pdb</option>
+			<option value="protonated_nucleic/RA+.pdb">protonated_nucleic/RA+.pdb</option>
+			<option value="protonated_nucleic/RUE.pdb">protonated_nucleic/RUE.pdb</option>
+			<option value="oldff/all_amino02.r1.in">oldff/all_amino02.r1.in</option>
+			<option value="oldff/all.in">oldff/all.in</option>
+			<option value="oldff/all_amino02.in">oldff/all_amino02.in</option>
+			<option value="oldff/opls_unict.in">oldff/opls_unict.in</option>
+			<option value="oldff/unint.in">oldff/unint.in</option>
+			<option value="oldff/all_aminoct94.in">oldff/all_aminoct94.in</option>
+			<option value="oldff/protein.amberua.in">oldff/protein.amberua.in</option>
+			<option value="oldff/protein.amberua.N.in">oldff/protein.amberua.N.in</option>
+			<option value="oldff/all_amino02EP.in">oldff/all_amino02EP.in</option>
+			<option value="oldff/all_aminont02EP.in">oldff/all_aminont02EP.in</option>
+			<option value="oldff/GLYCAM_06j.prep">oldff/GLYCAM_06j.prep</option>
+			<option value="oldff/opls_uni.in">oldff/opls_uni.in</option>
+			<option value="oldff/protein.amberua.C.in">oldff/protein.amberua.C.in</option>
+			<option value="oldff/all_nuc02.in">oldff/all_nuc02.in</option>
+			<option value="oldff/all_nuc94.in">oldff/all_nuc94.in</option>
+			<option value="oldff/all_amino94.in">oldff/all_amino94.in</option>
+			<option value="oldff/GLYCAM_06h.prep">oldff/GLYCAM_06h.prep</option>
+			<option value="oldff/opls_nacl.in">oldff/opls_nacl.in</option>
+			<option value="oldff/all_aminont94.in">oldff/all_aminont94.in</option>
+			<option value="oldff/allnt.in">oldff/allnt.in</option>
+			<option value="oldff/all_aminoct02EP.in">oldff/all_aminoct02EP.in</option>
+			<option value="oldff/all_aminoct02.in">oldff/all_aminoct02.in</option>
+			<option value="oldff/unict.in">oldff/unict.in</option>
+			<option value="oldff/allct.in">oldff/allct.in</option>
+			<option value="oldff/all_nuc02EP.in">oldff/all_nuc02EP.in</option>
+			<option value="oldff/opls_unint.in">oldff/opls_unint.in</option>
+			<option value="oldff/all_aminont02.in">oldff/all_aminont02.in</option>
+			<option value="oldff/na.amberua.in">oldff/na.amberua.in</option>
+			<option value="oldff/uni.in">oldff/uni.in</option>
+			<option value="nucleic12.redq.lib">nucleic12.redq.lib</option>
+			<option value="all_aminontfb15.lib">all_aminontfb15.lib</option>
+			<option value="ff03ua.cmd">ff03ua.cmd</option>
+			<option value="ff94.log">ff94.log</option>
+			<option value="amino19ipq_0.9_vac.lib">amino19ipq_0.9_vac.lib</option>
+			<option value="fb4box.off">fb4box.off</option>
+			<option value="aminont10.lib">aminont10.lib</option>
+			<option value="all_aminont03.lib">all_aminont03.lib</option>
+			<option value="tip4pbox.off">tip4pbox.off</option>
+			<option value="atomic_ions.cmd">atomic_ions.cmd</option>
+			<option value="8Mureabox.off">8Mureabox.off</option>
+			<option value="parmBSC1.lib">parmBSC1.lib</option>
+			<option value="GLYCAM_amino_06j_12SB.lib">GLYCAM_amino_06j_12SB.lib</option>
+			<option value="all_aminofb15.lib">all_aminofb15.lib</option>
+			<option value="amino14ipq.lib">amino14ipq.lib</option>
+			<option value="ff03.log">ff03.log</option>
+			<option value="aminoct19ipq_0.9.lib">aminoct19ipq_0.9.lib</option>
+			<option value="aminont19ipq_0.9_pol.lib">aminont19ipq_0.9_pol.lib</option>
+			<option value="all_aminont94.lib">all_aminont94.lib</option>
+			<option value="DNA_CI.lib">DNA_CI.lib</option>
+			<option value="all_nucleic94.lib">all_nucleic94.lib</option>
+			<option value="GLYCAM_aminont_06j_12SB.lib">GLYCAM_aminont_06j_12SB.lib</option>
+			<option value="atomic_ions.log">atomic_ions.log</option>
+			<option value="amino19ipq_0.9_pol.lib">amino19ipq_0.9_pol.lib</option>
+			<option value="amino19ipq_0.9.lib">amino19ipq_0.9.lib</option>
+			<option value="phos_amino94.lib">phos_amino94.lib</option>
+			<option value="tip4pewbox.off">tip4pewbox.off</option>
+			<option value="tip4pd.off">tip4pd.off</option>
+			<option value="mod_amino.lib">mod_amino.lib</option>
+			<option value="conste.lib">conste.lib</option>
+			<option value="nucleic10.lib">nucleic10.lib</option>
+			<option value="chcl3box.off">chcl3box.off</option>
+			<option value="aminont12.redq.lib">aminont12.redq.lib</option>
+			<option value="all_aminoct94.lib">all_aminoct94.lib</option>
+			<option value="amino15ipq-vac_10.0.lib">amino15ipq-vac_10.0.lib</option>
+			<option value="residues.RNA.parmCHI_YIL.bsc.lib">residues.RNA.parmCHI_YIL.bsc.lib</option>
+			<option value="tip3pbox.off">tip3pbox.off</option>
+			<option value="solvents.lib">solvents.lib</option>
+			<option value="aminoct12.redq.lib">aminoct12.redq.lib</option>
+			<option value="tip3pfbox.off">tip3pfbox.off</option>
+			<option value="DNA.OL15.lib">DNA.OL15.lib</option>
+			<option value="ff10.cmd">ff10.cmd</option>
+			<option value="aminoct12.lib">aminoct12.lib</option>
+			<option value="aminoct19ipq_0.9_pol.lib">aminoct19ipq_0.9_pol.lib</option>
+			<option value="tip5pbox.off">tip5pbox.off</option>
+			<option value="all_amino03.lib">all_amino03.lib</option>
+			<option value="atomic_ions.lib">atomic_ions.lib</option>
+			<option value="8Murea.readme">8Murea.readme</option>
+			<option value="ff03ua.log">ff03ua.log</option>
+			<option value="all_amino94.lib">all_amino94.lib</option>
+			<option value="uni_aminont03.lib">uni_aminont03.lib</option>
+			<option value="nucleic12.LJbb-RNA.lib">nucleic12.LJbb-RNA.lib</option>
+			<option value="nmabox.off">nmabox.off</option>
+			<option value="RNA.YIL.lib">RNA.YIL.lib</option>
+			<option value="xFPchromophores.lib">xFPchromophores.lib</option>
+			<option value="ff94.cmd">ff94.cmd</option>
+			<option value="nab.lib">nab.lib</option>
+			<option value="terminalphos.LJbb-RNA.lib">terminalphos.LJbb-RNA.lib</option>
+			<option value="opcbox.off">opcbox.off</option>
+			<option value="ff03.cmd">ff03.cmd</option>
+			<option value="music.lib">music.lib</option>
+			<option value="all_prot_nucleic10.lib">all_prot_nucleic10.lib</option>
+			<option value="aminoct19ipq_0.9_vac.lib">aminoct19ipq_0.9_vac.lib</option>
+			<option value="all_aminoAM1.lib">all_aminoAM1.lib</option>
+			<option value="all_amino94ildn.lib">all_amino94ildn.lib</option>
+			<option value="ions94.lib">ions94.lib</option>
+			<option value="all_aminoct03.lib">all_aminoct03.lib</option>
+			<option value="RNA.lib">RNA.lib</option>
+			<option value="spcebox.off">spcebox.off</option>
+			<option value="aminont19ipq_0.9_vac.lib">aminont19ipq_0.9_vac.lib</option>
+			<option value="nucleic12.lib">nucleic12.lib</option>
+			<option value="lipid17.lib">lipid17.lib</option>
+			<option value="terminal_monophosphate.lib">terminal_monophosphate.lib</option>
+			<option value="all_prot_nucleic10.log">all_prot_nucleic10.log</option>
+			<option value="ions94.cmd">ions94.cmd</option>
+			<option value="aminont15ipq_10.0.lib">aminont15ipq_10.0.lib</option>
+			<option value="aminocn15ipq_10.0.lib">aminocn15ipq_10.0.lib</option>
+			<option value="mk_nablib.cmd">mk_nablib.cmd</option>
+			<option value="all_modrna08.lib">all_modrna08.lib</option>
+			<option value="aminont12.lib">aminont12.lib</option>
+			<option value="pol3box.off">pol3box.off</option>
+			<option value="ff15ipq-m.lib">ff15ipq-m.lib</option>
+			<option value="phmd.lib">phmd.lib</option>
+			<option value="RNA_CI.lib">RNA_CI.lib</option>
+			<option value="solvents.log">solvents.log</option>
+			<option value="GLYCAM_aminoct_06j_12SB.lib">GLYCAM_aminoct_06j_12SB.lib</option>
+			<option value="amberdyes.lib">amberdyes.lib</option>
+			<option value="uni_aminoct03.lib">uni_aminoct03.lib</option>
+			<option value="phosaa14SB.lib">phosaa14SB.lib</option>
+			<option value="all_aminoPM3.lib">all_aminoPM3.lib</option>
+			<option value="meohbox.off">meohbox.off</option>
+			<option value="amino19.lib">amino19.lib</option>
+			<option value="fb3box.off">fb3box.off</option>
+			<option value="ff12SB.log">ff12SB.log</option>
+			<option value="Makefile">Makefile</option>
+			<option value="aminont14ipq.lib">aminont14ipq.lib</option>
+			<option value="aminoct10.lib">aminoct10.lib</option>
+			<option value="RNA_Shaw.lib">RNA_Shaw.lib</option>
+			<option value="mk_nablib.log">mk_nablib.log</option>
+			<option value="ff10.log">ff10.log</option>
+			<option value="constph.lib">constph.lib</option>
+			<option value="all_nucleic94.nmr.lib">all_nucleic94.nmr.lib</option>
+			<option value="mod_amino19.lib">mod_amino19.lib</option>
+			<option value="ions94.log">ions94.log</option>
+			<option value="aminoct15ipq_10.0.lib">aminoct15ipq_10.0.lib</option>
+			<option value="ff12SB.cmd">ff12SB.cmd</option>
+			<option value="nucleic12.ROC-RNA.lib">nucleic12.ROC-RNA.lib</option>
+			<option value="lipid14.lib">lipid14.lib</option>
+			<option value="amino10.lib">amino10.lib</option>
+			<option value="amino15ipq_10.0.lib">amino15ipq_10.0.lib</option>
+			<option value="all_aminont94ildn.lib">all_aminont94ildn.lib</option>
+			<option value="all_aminoctfb15.lib">all_aminoctfb15.lib</option>
+			<option value="parmBSC0.lib">parmBSC0.lib</option>
+			<option value="solvents.cmd">solvents.cmd</option>
+			<option value="spcfwbox.off">spcfwbox.off</option>
+			<option value="cph_nucleic_caps.lib">cph_nucleic_caps.lib</option>
+			<option value="opc3box.off">opc3box.off</option>
+			<option value="amino12.redq.lib">amino12.redq.lib</option>
+			<option value="aminont15ipq-vac_10.0.lib">aminont15ipq-vac_10.0.lib</option>
+			<option value="all_prot_nucleic10.cmd">all_prot_nucleic10.cmd</option>
+			<option value="phosaa19SB.lib">phosaa19SB.lib</option>
+			<option value="qspcfwbox.off">qspcfwbox.off</option>
+			<option value="uni_amino03.lib">uni_amino03.lib</option>
+			<option value="all_amino94.nmr.lib">all_amino94.nmr.lib</option>
+			<option value="aminoct14ipq.lib">aminoct14ipq.lib</option>
+			<option value="aminont19ipq_0.9.lib">aminont19ipq_0.9.lib</option>
+			<option value="aminoct15ipq-vac_10.0.lib">aminoct15ipq-vac_10.0.lib</option>
+			<option value="all_aminoct94ildn.lib">all_aminoct94ildn.lib</option>
+			<option value="amino12.lib">amino12.lib</option>
+			<option value="oldff/ff02.log">oldff/ff02.log</option>
+			<option value="oldff/phosphoaa10.lib">oldff/phosphoaa10.lib</option>
+			<option value="oldff/all_nucleic91.lib">oldff/all_nucleic91.lib</option>
+			<option value="oldff/all_aminoct02.lib">oldff/all_aminoct02.lib</option>
+			<option value="oldff/ff02.cmd">oldff/ff02.cmd</option>
+			<option value="oldff/all_nucleic02EP.lib">oldff/all_nucleic02EP.lib</option>
+			<option value="oldff/ions91.lib">oldff/ions91.lib</option>
+			<option value="oldff/dna.amberua.lib">oldff/dna.amberua.lib</option>
+			<option value="oldff/all_aminoct91.lib">oldff/all_aminoct91.lib</option>
+			<option value="oldff/all_aminoct02EP.lib">oldff/all_aminoct02EP.lib</option>
+			<option value="oldff/all_aminont91.lib">oldff/all_aminont91.lib</option>
+			<option value="oldff/all_nucleic02.lib">oldff/all_nucleic02.lib</option>
+			<option value="oldff/protein.amberua.lib">oldff/protein.amberua.lib</option>
+			<option value="oldff/ions91.cmd">oldff/ions91.cmd</option>
+			<option value="oldff/GLYCAM_aminoct_06j_10.lib">oldff/GLYCAM_aminoct_06j_10.lib</option>
+			<option value="oldff/rna.amberua.lib">oldff/rna.amberua.lib</option>
+			<option value="oldff/all_amino02.r1.lib">oldff/all_amino02.r1.lib</option>
+			<option value="oldff/ff02EP.log">oldff/ff02EP.log</option>
+			<option value="oldff/pro-dna91.nmr.off">oldff/pro-dna91.nmr.off</option>
+			<option value="oldff/phosphoaa10.readme">oldff/phosphoaa10.readme</option>
+			<option value="oldff/ff91.log">oldff/ff91.log</option>
+			<option value="oldff/all_aminont2011pol.lib">oldff/all_aminont2011pol.lib</option>
+			<option value="oldff/ff02EP.cmd">oldff/ff02EP.cmd</option>
+			<option value="oldff/all_aminont02.lib">oldff/all_aminont02.lib</option>
+			<option value="oldff/all_amino2011pol.lib">oldff/all_amino2011pol.lib</option>
+			<option value="oldff/ff91.cmd">oldff/ff91.cmd</option>
+			<option value="oldff/all_amino91.lib">oldff/all_amino91.lib</option>
+			<option value="oldff/GLYCAM_aminont_06j_10.lib">oldff/GLYCAM_aminont_06j_10.lib</option>
+			<option value="oldff/lipid11.lib">oldff/lipid11.lib</option>
+			<option value="oldff/all_amino02.lib">oldff/all_amino02.lib</option>
+			<option value="oldff/all_aminoct2011pol.lib">oldff/all_aminoct2011pol.lib</option>
+			<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>
+			<yield/>
+		</citations>
+	</xml>
+	<xml name="mmpbsa_citation">
+		<citation type="doi">10.1021/ct300418h</citation>
+	</xml>
 </macros>
diff -r c280abd461a6 -r 8a839e6a1e3e test-data/ZAFF.frcmod
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ZAFF.frcmod	Thu Jan 27 17:16:26 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
+CV-NT-ZN   49.844     124.358
+NT-ZN-NT   37.220     121.973
+HW-O4-ZN   44.946     125.105
+CR-NY-ZN   49.584     125.908
+CC-NY-ZN   49.889     126.608
+O4-ZN-O4   34.202     100.669
+NY-ZN-O4   36.615     117.231
+H1-CT-S1   50.000     109.500
+CT-CT-S1   50.000     108.600
+CT-S1-HS   43.000      96.000
+HS-S1-HS   35.000      92.070
+H1-CT-S2   50.000     109.500
+CT-CT-S2   50.000     108.600
+CT-S2-HS   43.000      96.000
+HS-S2-HS   35.000      92.070
+C -CB-N1   70.000     130.000
+CA-CB-N1   70.000     132.400
+CB-CB-N1   70.000     110.400
+H5-CK-N1   35.000     123.050
+N*-CK-N1   70.000     113.900
+CT-CC-N1   70.000     120.000
+CW-CC-N1   70.000     120.000
+H5-CR-N1   35.000     120.000
+NA-CR-N1   70.000     120.000
+CC-CV-N1   70.000     120.000
+H4-CV-N1   35.000     120.000
+CB-N1-CK   70.000     103.800
+CC-N1-CR   70.000     117.000
+CR-N1-CV   70.000     117.000
+H1-CT-S3   50.000     109.500
+CT-CT-S3   50.000     108.600
+CT-S3-HS   43.000      96.000
+HS-S3-HS   35.000      92.070
+C -CB-N2   70.000     130.000
+CA-CB-N2   70.000     132.400
+CB-CB-N2   70.000     110.400
+H5-CK-N2   35.000     123.050
+N*-CK-N2   70.000     113.900
+CT-CC-N2   70.000     120.000
+CW-CC-N2   70.000     120.000
+H5-CR-N2   35.000     120.000
+NA-CR-N2   70.000     120.000
+CC-CV-N2   70.000     120.000
+H4-CV-N2   35.000     120.000
+CB-N2-CK   70.000     103.800
+CC-N2-CR   70.000     117.000
+CR-N2-CV   70.000     117.000
+H1-CT-S4   50.000     109.500
+CT-CT-S4   50.000     108.600
+CT-S4-HS   43.000      96.000
+HS-S4-HS   35.000      92.070
+C -CB-N3   70.000     130.000
+CA-CB-N3   70.000     132.400
+CB-CB-N3   70.000     110.400
+H5-CK-N3   35.000     123.050
+N*-CK-N3   70.000     113.900
+CT-CC-N3   70.000     120.000
+CW-CC-N3   70.000     120.000
+H5-CR-N3   35.000     120.000
+NA-CR-N3   70.000     120.000
+CC-CV-N3   70.000     120.000
+H4-CV-N3   35.000     120.000
+CB-N3-CK   70.000     103.800
+CC-N3-CR   70.000     117.000
+CR-N3-CV   70.000     117.000
+H1-CT-S5   50.000     109.500
+CT-CT-S5   50.000     108.600
+CT-S5-HS   43.000      96.000
+HS-S5-HS   35.000      92.070
+C -CB-N4   70.000     130.000
+CA-CB-N4   70.000     132.400
+CB-CB-N4   70.000     110.400
+H5-CK-N4   35.000     123.050
+N*-CK-N4   70.000     113.900
+CT-CC-N4   70.000     120.000
+CW-CC-N4   70.000     120.000
+H5-CR-N4   35.000     120.000
+NA-CR-N4   70.000     120.000
+CC-CV-N4   70.000     120.000
+H4-CV-N4   35.000     120.000
+CB-N4-CK   70.000     103.800
+CC-N4-CR   70.000     117.000
+CR-N4-CV   70.000     117.000
+C -CB-N5   70.000     130.000
+CA-CB-N5   70.000     132.400
+CB-CB-N5   70.000     110.400
+H5-CK-N5   35.000     123.050
+N*-CK-N5   70.000     113.900
+CT-CC-N5   70.000     120.000
+CW-CC-N5   70.000     120.000
+H5-CR-N5   35.000     120.000
+NA-CR-N5   70.000     120.000
+CC-CV-N5   70.000     120.000
+H4-CV-N5   35.000     120.000
+CB-N5-CK   70.000     103.800
+CC-N5-CR   70.000     117.000
+CR-N5-CV   70.000     117.000
+C -CB-N6   70.000     130.000
+CA-CB-N6   70.000     132.400
+CB-CB-N6   70.000     110.400
+H5-CK-N6   35.000     123.050
+N*-CK-N6   70.000     113.900
+CT-CC-N6   70.000     120.000
+CW-CC-N6   70.000     120.000
+H5-CR-N6   35.000     120.000
+NA-CR-N6   70.000     120.000
+CC-CV-N6   70.000     120.000
+H4-CV-N6   35.000     120.000
+CB-N6-CK   70.000     103.800
+CC-N6-CR   70.000     117.000
+CR-N6-CV   70.000     117.000
+C -CB-N7   70.000     130.000
+CA-CB-N7   70.000     132.400
+CB-CB-N7   70.000     110.400
+H5-CK-N7   35.000     123.050
+N*-CK-N7   70.000     113.900
+CT-CC-N7   70.000     120.000
+CW-CC-N7   70.000     120.000
+H5-CR-N7   35.000     120.000
+NA-CR-N7   70.000     120.000
+CC-CV-N7   70.000     120.000
+H4-CV-N7   35.000     120.000
+CB-N7-CK   70.000     103.800
+CC-N7-CR   70.000     117.000
+CR-N7-CV   70.000     117.000
+HW-O1-HW  100.000     104.520
+HW-HW-O1    0.000     127.740
+C -CB-N8   70.000     130.000
+CA-CB-N8   70.000     132.400
+CB-CB-N8   70.000     110.400
+H5-CK-N8   35.000     123.050
+N*-CK-N8   70.000     113.900
+CT-CC-N8   70.000     120.000
+CW-CC-N8   70.000     120.000
+H5-CR-N8   35.000     120.000
+NA-CR-N8   70.000     120.000
+CC-CV-N8   70.000     120.000
+H4-CV-N8   35.000     120.000
+CB-N8-CK   70.000     103.800
+CC-N8-CR   70.000     117.000
+CR-N8-CV   70.000     117.000
+C -CB-N9   70.000     130.000
+CA-CB-N9   70.000     132.400
+CB-CB-N9   70.000     110.400
+H5-CK-N9   35.000     123.050
+N*-CK-N9   70.000     113.900
+CT-CC-N9   70.000     120.000
+CW-CC-N9   70.000     120.000
+H5-CR-N9   35.000     120.000
+NA-CR-N9   70.000     120.000
+CC-CV-N9   70.000     120.000
+H4-CV-N9   35.000     120.000
+CB-N9-CK   70.000     103.800
+CC-N9-CR   70.000     117.000
+CR-N9-CV   70.000     117.000
+C -CB-N0   70.000     130.000
+CA-CB-N0   70.000     132.400
+CB-CB-N0   70.000     110.400
+H5-CK-N0   35.000     123.050
+N*-CK-N0   70.000     113.900
+CT-CC-N0   70.000     120.000
+CW-CC-N0   70.000     120.000
+H5-CR-N0   35.000     120.000
+NA-CR-N0   70.000     120.000
+CC-CV-N0   70.000     120.000
+H4-CV-N0   35.000     120.000
+CB-N0-CK   70.000     103.800
+CC-N0-CR   70.000     117.000
+CR-N0-CV   70.000     117.000
+O2-C -D1  126.557     121.174
+HW-O2-HW  100.000     104.520
+HW-HW-O2    0.000     127.740
+C -CB-NT   70.000     130.000
+CA-CB-NT   70.000     132.400
+CB-CB-NT   70.000     110.400
+H5-CK-NT   35.000     123.050
+N*-CK-NT   70.000     113.900
+CT-CC-NT   70.000     120.000
+CW-CC-NT   70.000     120.000
+H5-CR-NT   35.000     120.000
+NA-CR-NT   70.000     120.000
+CC-CV-NT   70.000     120.000
+H4-CV-NT   35.000     120.000
+CB-NT-CK   70.000     103.800
+CC-NT-CR   70.000     117.000
+CR-NT-CV   70.000     117.000
+HW-O3-HW  100.000     104.520
+HW-HW-O3    0.000     127.740
+C -CB-NY   70.000     130.000
+CA-CB-NY   70.000     132.400
+CB-CB-NY   70.000     110.400
+H5-CK-NY   35.000     123.050
+N*-CK-NY   70.000     113.900
+CT-CC-NY   70.000     120.000
+CW-CC-NY   70.000     120.000
+H5-CR-NY   35.000     120.000
+NA-CR-NY   70.000     120.000
+CC-CV-NY   70.000     120.000
+H4-CV-NY   35.000     120.000
+CB-NY-CK   70.000     103.800
+CC-NY-CR   70.000     117.000
+CR-NY-CV   70.000     117.000
+HW-O4-HW  100.000     104.520
+HW-HW-O4    0.000     127.740
+C -CB-E1   70.000     130.000
+CA-CB-E1   70.000     132.400
+CB-CB-E1   70.000     110.400
+H5-CK-E1   35.000     123.050
+N*-CK-E1   70.000     113.900
+CT-CC-E1   70.000     120.000
+CW-CC-E1   70.000     120.000
+H5-CR-E1   35.000     120.000
+NA-CR-E1   70.000     120.000
+CC-CV-E1   70.000     120.000
+H4-CV-E1   35.000     120.000
+CB-E1-CK   70.000     103.800
+CC-E1-CR   70.000     117.000
+CR-E1-CV   70.000     117.000
+CT-C -D1   70.000     117.000
+D1-C -D1   80.000     126.000
+D1-P -OH   45.000     108.230
+D1-P -D1   40.000     119.900
+D1-P -OS    0.000     108.230
+C -CB-NQ   70.000     130.000
+CA-CB-NQ   70.000     132.400
+CB-CB-NQ   70.000     110.400
+H5-CK-NQ   35.000     123.050
+N*-CK-NQ   70.000     113.900
+CT-CC-NQ   70.000     120.000
+CW-CC-NQ   70.000     120.000
+H5-CR-NQ   35.000     120.000
+NA-CR-NQ   70.000     120.000
+CC-CV-NQ   70.000     120.000
+H4-CV-NQ   35.000     120.000
+CB-NQ-CK   70.000     103.800
+CC-NQ-CR   70.000     117.000
+CR-NQ-CV   70.000     117.000
+C -CB-NP   70.000     130.000
+CA-CB-NP   70.000     132.400
+CB-CB-NP   70.000     110.400
+H5-CK-NP   35.000     123.050
+N*-CK-NP   70.000     113.900
+CT-CC-NP   70.000     120.000
+CW-CC-NP   70.000     120.000
+H5-CR-NP   35.000     120.000
+NA-CR-NP   70.000     120.000
+CC-CV-NP   70.000     120.000
+H4-CV-NP   35.000     120.000
+CB-NP-CK   70.000     103.800
+CC-NP-CR   70.000     117.000
+CR-NP-CV   70.000     117.000
+C -CB-E2   70.000     130.000
+CA-CB-E2   70.000     132.400
+CB-CB-E2   70.000     110.400
+H5-CK-E2   35.000     123.050
+N*-CK-E2   70.000     113.900
+CT-CC-E2   70.000     120.000
+CW-CC-E2   70.000     120.000
+H5-CR-E2   35.000     120.000
+NA-CR-E2   70.000     120.000
+CC-CV-E2   70.000     120.000
+H4-CV-E2   35.000     120.000
+CB-E2-CK   70.000     103.800
+CC-E2-CR   70.000     117.000
+CR-E2-CV   70.000     117.000
+CT-C -D2   70.000     117.000
+D2-C -D2   80.000     126.000
+D2-P -OH   45.000     108.230
+D2-P -D2   40.000     119.900
+D2-P -OS    0.000     108.230
+C -CB-NR   70.000     130.000
+CA-CB-NR   70.000     132.400
+CB-CB-NR   70.000     110.400
+H5-CK-NR   35.000     123.050
+N*-CK-NR   70.000     113.900
+CT-CC-NR   70.000     120.000
+CW-CC-NR   70.000     120.000
+H5-CR-NR   35.000     120.000
+NA-CR-NR   70.000     120.000
+CC-CV-NR   70.000     120.000
+H4-CV-NR   35.000     120.000
+CB-NR-CK   70.000     103.800
+CC-NR-CR   70.000     117.000
+CR-NR-CV   70.000     117.000
+
+DIHE
+S1-ZN-S1-CT   3    0.000         0.000           3.000
+CT-S2-ZN-N1   3    0.000         0.000           3.000
+S2-ZN-S2-CT   3    0.000         0.000           3.000
+S2-ZN-N1-CC   3    0.000         0.000           3.000
+S2-ZN-N1-CR   3    0.000         0.000           3.000
+CT-S3-ZN-N2   3    0.000         0.000           3.000
+S3-ZN-S3-CT   3    0.000         0.000           3.000
+S3-ZN-N2-CV   3    0.000         0.000           3.000
+S3-ZN-N2-CR   3    0.000         0.000           3.000
+S4-ZN-N3-CV   3    0.000         0.000           3.000
+S4-ZN-N3-CR   3    0.000         0.000           3.000
+CT-S4-ZN-N3   3    0.000         0.000           3.000
+N3-ZN-N3-CV   3    0.000         0.000           3.000
+N3-ZN-N3-CR   3    0.000         0.000           3.000
+CT-S4-ZN-S4   3    0.000         0.000           3.000
+N4-ZN-N4-CV   3    0.000         0.000           3.000
+N4-ZN-N4-CR   3    0.000         0.000           3.000
+CT-S5-ZN-N4   3    0.000         0.000           3.000
+S5-ZN-N4-CV   3    0.000         0.000           3.000
+S5-ZN-N4-CR   3    0.000         0.000           3.000
+D1-ZN-D1-C    3    0.000         0.000           3.000
+D1-ZN-E1-CC   3    0.000         0.000           3.000
+D1-ZN-E1-CR   3    0.000         0.000           3.000
+CT-C -D1-ZN   3    0.000         0.000           3.000
+E1-ZN-E1-CC   3    0.000         0.000           3.000
+E1-ZN-E1-CR   3    0.000         0.000           3.000
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+D2-C -D2-ZN   3    0.000         0.000           3.000
+C -D2-ZN-NQ   3    0.000         0.000           3.000
+C -D2-ZN-NP   3    0.000         0.000           3.000
+C -D2-ZN-E2   3    0.000         0.000           3.000
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+NQ-ZN-E2-CR   3    0.000         0.000           3.000
+NP-ZN-E2-CC   3    0.000         0.000           3.000
+NP-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NR-ZN-NR   3    0.000         0.000           3.000
+CV-NR-ZN-NR   3    0.000         0.000           3.000
+N5-ZN-N6-CV   3    0.000         0.000           3.000
+N5-ZN-N6-CR   3    0.000         0.000           3.000
+N5-ZN-N7-CC   3    0.000         0.000           3.000
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+X -CT-S2-X    3    0.750         0.000           3.000
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+X -CB-N6-X    2    5.100       180.000           2.000
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+CC-NY-ZN-O4   3    0.000         0.000           3.000
+NY-ZN-O4-HW   3    0.000         0.000           3.000
+CR-NY-ZN-O4   3    0.000         0.000           3.000
+CC-NY-ZN-O4   3    0.000         0.000           3.000
+NY-ZN-O4-HW   3    0.000         0.000           3.000
+X -CB-E1-X    2    5.100       180.000           2.000
+X -CK-E1-X    2   20.000       180.000           2.000
+X -CC-E1-X    2    4.800       180.000           2.000
+X -CR-E1-X    2   10.000       180.000           2.000
+X -CV-E1-X    2    4.800       180.000           2.000
+D1-ZN-E1-CC   3    0.000         0.000           3.000
+D1-ZN-E1-CR   3    0.000         0.000           3.000
+E1-ZN-E1-CC   3    0.000         0.000           3.000
+E1-ZN-E1-CR   3    0.000         0.000           3.000
+C -D1-ZN-E1   3    0.000         0.000           3.000
+D1-ZN-E1-CC   3    0.000         0.000           3.000
+D1-ZN-E1-CR   3    0.000         0.000           3.000
+E1-ZN-E1-CC   3    0.000         0.000           3.000
+E1-ZN-E1-CR   3    0.000         0.000           3.000
+C -D1-ZN-E1   3    0.000         0.000           3.000
+D1-ZN-D1-C    3    0.000         0.000           3.000
+D1-ZN-E1-CC   3    0.000         0.000           3.000
+D1-ZN-E1-CR   3    0.000         0.000           3.000
+CT-C -D1-ZN   3    0.000         0.000           3.000
+O2-C -D1-ZN   3    0.000         0.000           3.000
+C -D1-ZN-E1   3    0.000         0.000           3.000
+D1-ZN-D1-C    3    0.000         0.000           3.000
+D1-ZN-E1-CC   3    0.000         0.000           3.000
+D1-ZN-E1-CR   3    0.000         0.000           3.000
+CT-C -D1-ZN   3    0.000         0.000           3.000
+O2-C -D1-ZN   3    0.000         0.000           3.000
+C -D1-ZN-E1   3    0.000         0.000           3.000
+O2-C -D1-ZN   3    0.000         0.000           3.000
+O2-C -D1-ZN   3    0.000         0.000           3.000
+D1-ZN-E1-CC   3    0.000         0.000           3.000
+D1-ZN-E1-CR   3    0.000         0.000           3.000
+C -D1-ZN-E1   3    0.000         0.000           3.000
+D1-ZN-E1-CC   3    0.000         0.000           3.000
+D1-ZN-E1-CR   3    0.000         0.000           3.000
+C -D1-ZN-E1   3    0.000         0.000           3.000
+X -CB-NQ-X    2    5.100       180.000           2.000
+X -CK-NQ-X    2   20.000       180.000           2.000
+X -CC-NQ-X    2    4.800       180.000           2.000
+X -CR-NQ-X    2   10.000       180.000           2.000
+X -CV-NQ-X    2    4.800       180.000           2.000
+CR-NQ-ZN-NP   3    0.000         0.000           3.000
+CR-NQ-ZN-E2   3    0.000         0.000           3.000
+CV-NQ-ZN-NP   3    0.000         0.000           3.000
+CV-NQ-ZN-E2   3    0.000         0.000           3.000
+C -D2-ZN-NQ   3    0.000         0.000           3.000
+D2-ZN-NQ-CV   3    0.000         0.000           3.000
+D2-ZN-NQ-CR   3    0.000         0.000           3.000
+NQ-ZN-NP-CV   3    0.000         0.000           3.000
+NQ-ZN-NP-CR   3    0.000         0.000           3.000
+NQ-ZN-E2-CC   3    0.000         0.000           3.000
+NQ-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NQ-ZN-NP   3    0.000         0.000           3.000
+CR-NQ-ZN-E2   3    0.000         0.000           3.000
+CV-NQ-ZN-NP   3    0.000         0.000           3.000
+CV-NQ-ZN-E2   3    0.000         0.000           3.000
+C -D2-ZN-NQ   3    0.000         0.000           3.000
+D2-ZN-NQ-CV   3    0.000         0.000           3.000
+D2-ZN-NQ-CR   3    0.000         0.000           3.000
+NQ-ZN-NP-CV   3    0.000         0.000           3.000
+NQ-ZN-NP-CR   3    0.000         0.000           3.000
+NQ-ZN-E2-CC   3    0.000         0.000           3.000
+NQ-ZN-E2-CR   3    0.000         0.000           3.000
+X -CB-NP-X    2    5.100       180.000           2.000
+X -CK-NP-X    2   20.000       180.000           2.000
+X -CC-NP-X    2    4.800       180.000           2.000
+X -CR-NP-X    2   10.000       180.000           2.000
+X -CV-NP-X    2    4.800       180.000           2.000
+CR-NQ-ZN-NP   3    0.000         0.000           3.000
+CV-NP-ZN-E2   3    0.000         0.000           3.000
+CV-NQ-ZN-NP   3    0.000         0.000           3.000
+C -D2-ZN-NP   3    0.000         0.000           3.000
+D2-ZN-NP-CV   3    0.000         0.000           3.000
+D2-ZN-NP-CR   3    0.000         0.000           3.000
+CR-NP-ZN-E2   3    0.000         0.000           3.000
+NQ-ZN-NP-CV   3    0.000         0.000           3.000
+NQ-ZN-NP-CR   3    0.000         0.000           3.000
+NP-ZN-E2-CC   3    0.000         0.000           3.000
+NP-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NQ-ZN-NP   3    0.000         0.000           3.000
+CV-NP-ZN-E2   3    0.000         0.000           3.000
+CV-NQ-ZN-NP   3    0.000         0.000           3.000
+C -D2-ZN-NP   3    0.000         0.000           3.000
+D2-ZN-NP-CV   3    0.000         0.000           3.000
+D2-ZN-NP-CR   3    0.000         0.000           3.000
+CR-NP-ZN-E2   3    0.000         0.000           3.000
+NQ-ZN-NP-CV   3    0.000         0.000           3.000
+NQ-ZN-NP-CR   3    0.000         0.000           3.000
+NP-ZN-E2-CC   3    0.000         0.000           3.000
+NP-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NQ-ZN-NP   3    0.000         0.000           3.000
+CV-NQ-ZN-NP   3    0.000         0.000           3.000
+NQ-ZN-NP-CV   3    0.000         0.000           3.000
+NQ-ZN-NP-CR   3    0.000         0.000           3.000
+CR-NQ-ZN-NP   3    0.000         0.000           3.000
+CV-NQ-ZN-NP   3    0.000         0.000           3.000
+NQ-ZN-NP-CV   3    0.000         0.000           3.000
+NQ-ZN-NP-CR   3    0.000         0.000           3.000
+X -CB-E2-X    2    5.100       180.000           2.000
+X -CK-E2-X    2   20.000       180.000           2.000
+X -CC-E2-X    2    4.800       180.000           2.000
+X -CR-E2-X    2   10.000       180.000           2.000
+X -CV-E2-X    2    4.800       180.000           2.000
+CR-NQ-ZN-E2   3    0.000         0.000           3.000
+CV-NP-ZN-E2   3    0.000         0.000           3.000
+CV-NQ-ZN-E2   3    0.000         0.000           3.000
+C -D2-ZN-E2   3    0.000         0.000           3.000
+D2-ZN-E2-CC   3    0.000         0.000           3.000
+D2-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NP-ZN-E2   3    0.000         0.000           3.000
+NQ-ZN-E2-CC   3    0.000         0.000           3.000
+NQ-ZN-E2-CR   3    0.000         0.000           3.000
+NP-ZN-E2-CC   3    0.000         0.000           3.000
+NP-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NQ-ZN-E2   3    0.000         0.000           3.000
+CV-NP-ZN-E2   3    0.000         0.000           3.000
+CV-NQ-ZN-E2   3    0.000         0.000           3.000
+C -D2-ZN-E2   3    0.000         0.000           3.000
+D2-ZN-E2-CC   3    0.000         0.000           3.000
+D2-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NP-ZN-E2   3    0.000         0.000           3.000
+NQ-ZN-E2-CC   3    0.000         0.000           3.000
+NQ-ZN-E2-CR   3    0.000         0.000           3.000
+NP-ZN-E2-CC   3    0.000         0.000           3.000
+NP-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NQ-ZN-E2   3    0.000         0.000           3.000
+CV-NQ-ZN-E2   3    0.000         0.000           3.000
+NQ-ZN-E2-CC   3    0.000         0.000           3.000
+NQ-ZN-E2-CR   3    0.000         0.000           3.000
+CR-NQ-ZN-E2   3    0.000         0.000           3.000
+CV-NQ-ZN-E2   3    0.000         0.000           3.000
+NQ-ZN-E2-CC   3    0.000         0.000           3.000
+NQ-ZN-E2-CR   3    0.000         0.000           3.000
+CV-NP-ZN-E2   3    0.000         0.000           3.000
+CR-NP-ZN-E2   3    0.000         0.000           3.000
+NP-ZN-E2-CC   3    0.000         0.000           3.000
+NP-ZN-E2-CR   3    0.000         0.000           3.000
+CV-NP-ZN-E2   3    0.000         0.000           3.000
+CR-NP-ZN-E2   3    0.000         0.000           3.000
+NP-ZN-E2-CC   3    0.000         0.000           3.000
+NP-ZN-E2-CR   3    0.000         0.000           3.000
+CT-C -D2-ZN   3    0.000         0.000           3.000
+D2-C -D2-ZN   3    0.000         0.000           3.000
+C -D2-ZN-NQ   3    0.000         0.000           3.000
+C -D2-ZN-NP   3    0.000         0.000           3.000
+C -D2-ZN-E2   3    0.000         0.000           3.000
+D2-ZN-NQ-CV   3    0.000         0.000           3.000
+D2-ZN-NQ-CR   3    0.000         0.000           3.000
+D2-ZN-NP-CV   3    0.000         0.000           3.000
+D2-ZN-NP-CR   3    0.000         0.000           3.000
+D2-ZN-E2-CC   3    0.000         0.000           3.000
+D2-ZN-E2-CR   3    0.000         0.000           3.000
+CT-C -D2-ZN   3    0.000         0.000           3.000
+D2-C -D2-ZN   3    0.000         0.000           3.000
+C -D2-ZN-NQ   3    0.000         0.000           3.000
+C -D2-ZN-NP   3    0.000         0.000           3.000
+C -D2-ZN-E2   3    0.000         0.000           3.000
+D2-ZN-NQ-CV   3    0.000         0.000           3.000
+D2-ZN-NQ-CR   3    0.000         0.000           3.000
+D2-ZN-NP-CV   3    0.000         0.000           3.000
+D2-ZN-NP-CR   3    0.000         0.000           3.000
+D2-ZN-E2-CC   3    0.000         0.000           3.000
+D2-ZN-E2-CR   3    0.000         0.000           3.000
+C -D2-ZN-NQ   3    0.000         0.000           3.000
+D2-ZN-NQ-CV   3    0.000         0.000           3.000
+D2-ZN-NQ-CR   3    0.000         0.000           3.000
+C -D2-ZN-NQ   3    0.000         0.000           3.000
+D2-ZN-NQ-CV   3    0.000         0.000           3.000
+D2-ZN-NQ-CR   3    0.000         0.000           3.000
+C -D2-ZN-NP   3    0.000         0.000           3.000
+D2-ZN-NP-CV   3    0.000         0.000           3.000
+D2-ZN-NP-CR   3    0.000         0.000           3.000
+C -D2-ZN-NP   3    0.000         0.000           3.000
+D2-ZN-NP-CV   3    0.000         0.000           3.000
+D2-ZN-NP-CR   3    0.000         0.000           3.000
+C -D2-ZN-E2   3    0.000         0.000           3.000
+D2-ZN-E2-CC   3    0.000         0.000           3.000
+D2-ZN-E2-CR   3    0.000         0.000           3.000
+C -D2-ZN-E2   3    0.000         0.000           3.000
+D2-ZN-E2-CC   3    0.000         0.000           3.000
+D2-ZN-E2-CR   3    0.000         0.000           3.000
+X -CB-NR-X    2    5.100       180.000           2.000
+X -CK-NR-X    2   20.000       180.000           2.000
+X -CC-NR-X    2    4.800       180.000           2.000
+X -CR-NR-X    2   10.000       180.000           2.000
+X -CV-NR-X    2    4.800       180.000           2.000
+CR-NR-ZN-NR   3    0.000         0.000           3.000
+CV-NR-ZN-NR   3    0.000         0.000           3.000
+CR-NR-ZN-NR   3    0.000         0.000           3.000
+CV-NR-ZN-NR   3    0.000         0.000           3.000
+
+IMPR
+N1-CW-CC-CT       1.100        180.000       2.000
+N2-CW-CC-CT       1.100        180.000       2.000
+N3-CW-CC-CT       1.100        180.000       2.000
+N4-CW-CC-CT       1.100        180.000       2.000
+N5-CW-CC-CT       1.100        180.000       2.000
+N6-CW-CC-CT       1.100        180.000       2.000
+N7-CW-CC-CT       1.100        180.000       2.000
+N8-CW-CC-CT       1.100        180.000       2.000
+N9-CW-CC-CT       1.100        180.000       2.000
+N0-CW-CC-CT       1.100        180.000       2.000
+NT-CW-CC-CT       1.100        180.000       2.000
+NY-CW-CC-CT       1.100        180.000       2.000
+E1-CW-CC-CT       1.100        180.000       2.000
+X -D1-C -D1      10.500        180.000       2.000
+NQ-CW-CC-CT       1.100        180.000       2.000
+NP-CW-CC-CT       1.100        180.000       2.000
+E2-CW-CC-CT       1.100        180.000       2.000
+X -D2-C -D2      10.500        180.000       2.000
+NR-CW-CC-CT       1.100        180.000       2.000
+
+NONB
+ZN     1.10    0.013
+S1     2.00    0.250
+S2     2.00    0.250
+N1     1.82    0.170
+S3     2.00    0.250
+N2     1.82    0.170
+S4     2.00    0.250
+N3     1.82    0.170
+S5     2.00    0.250
+N4     1.82    0.170
+N5     1.82    0.170
+N6     1.82    0.170
+N7     1.82    0.170
+O1     1.77    0.152
+N8     1.82    0.170
+N9     1.82    0.170
+N0     1.82    0.170
+O2     1.77    0.152
+NT     1.82    0.170
+O3     1.77    0.152
+NY     1.82    0.170
+O4     1.77    0.152
+E1     1.82    0.170
+D1     1.66    0.210
+NQ     1.82    0.170
+NP     1.82    0.170
+E2     1.82    0.170
+D2     1.66    0.210
+NR     1.82    0.170
diff -r c280abd461a6 -r 8a839e6a1e3e test-data/ZAFF.prep
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ZAFF.prep	Thu Jan 27 17:16:26 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
+HISTIDINE EPSILONH
+
+ HE2 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   0.88299
+   9  HB2   HC    E    8   6   4     1.090   109.500   300.000  -0.21629
+  10  HB3   HC    E    8   6   4     1.090   109.500    60.000  -0.21629
+  11  CG    CC    S    8   6   4     1.510   115.000   180.000  -0.25909
+  12  ND1   N7    S   11   8   6     1.390   122.000   180.000  -0.15265
+  13  CE1   CR    B   12  11   8     1.320   108.000   180.000  -0.10122
+  14  HE1   H5    E   13  12  11     1.090   120.000   180.000   0.15727
+  15  NE2   NA    B   13  12  11     1.310   109.000     0.000  -0.02146
+  16  HE2   H     E   15  13  12     1.010   125.000   180.000   0.33268
+  17  CD2   CW    S   15  13  12     1.360   110.000     0.000  -0.14773
+  18  HD2   H4    E   17  15  13     1.090   120.000   180.000   0.15855
+  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
+
+ 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
diff -r c280abd461a6 -r 8a839e6a1e3e test-data/leap_testfile.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/leap_testfile.txt	Thu Jan 27 17:16:26 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
diff -r c280abd461a6 -r 8a839e6a1e3e test-data/sarscov2_helicase_ZincBindingDomain.pdb
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sarscov2_helicase_ZincBindingDomain.pdb	Thu Jan 27 17:16:26 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