Mercurial > repos > chemteam > mdanalysis_cosine_analysis
changeset 1:d18e7db42633 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
| author | chemteam |
|---|---|
| date | Mon, 07 Oct 2019 12:50:44 -0400 |
| parents | ebeb72aa39a8 |
| children | e39bc1f90d8f |
| files | angle.py dihedrals.py distance.py hbonds.py macros.xml pca_cosine.py pca_cosine.xml ramachandran_plots.py rdf.py test-data/Ramachandran_Plot_raw_data_gmx.tabular test-data/test.gro test-data/test.xtc |
| diffstat | 12 files changed, 61742 insertions(+), 36 deletions(-) [+] |
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--- a/angle.py Wed Apr 03 15:48:45 2019 -0400 +++ b/angle.py Mon Oct 07 12:50:44 2019 -0400 @@ -16,8 +16,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -52,7 +54,8 @@ return np.rad2deg(theta) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) data = np.array([(u.trajectory.frame, theta(u)) for ts in u.trajectory]) frame, theta = data.T
--- a/dihedrals.py Wed Apr 03 15:48:45 2019 -0400 +++ b/dihedrals.py Mon Oct 07 12:50:44 2019 -0400 @@ -16,8 +16,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -56,7 +58,8 @@ return np.rad2deg(psi) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) data = np.array([(u.trajectory.frame, psi(u)) for ts in u.trajectory]) frame, psi = data.T PSI = np.concatenate(psi, axis=0)
--- a/distance.py Wed Apr 03 15:48:45 2019 -0400 +++ b/distance.py Mon Oct 07 12:50:44 2019 -0400 @@ -14,8 +14,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -34,7 +36,8 @@ atom2 = "(segid %s and resid %s and name %s)" % \ (args.isegid2, args.iresid2, args.iname2) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) x = u.select_atoms(atom1) y = u.select_atoms(atom2)
--- a/hbonds.py Wed Apr 03 15:48:45 2019 -0400 +++ b/hbonds.py Mon Oct 07 12:50:44 2019 -0400 @@ -4,6 +4,7 @@ import csv import sys +import MDAnalysis as mda import MDAnalysis.analysis.hbonds import pandas as pd @@ -11,8 +12,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--isegid2', help='segid 2') parser.add_argument('--idistance', help='cutoff distance') @@ -31,8 +34,8 @@ distance = float(args.idistance) angle = float(args.iangle) -u = MDAnalysis.Universe( - args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) h = MDAnalysis.analysis.hbonds.HydrogenBondAnalysis( u, selection1, selection2, distance=distance, angle=angle)
--- a/macros.xml Wed Apr 03 15:48:45 2019 -0400 +++ b/macros.xml Mon Oct 07 12:50:44 2019 -0400 @@ -1,14 +1,14 @@ <macros> - <token name="@VERSION@">0.19</token> + <token name="@VERSION@">0.20</token> <xml name="requirements"> <requirements> - <requirement type="package" version="0.19.2">mdanalysis</requirement> + <requirement type="package" version="0.20.1">mdanalysis</requirement> <yield/> </requirements> </xml> <xml name="analysis_inputs"> - <param format="dcd" name="dcdin" type="data" label="dcd trajectory input"/> - <param format="pdb" name="pdbin" type="data" label="pdb input"/> + <param format="dcd,xtc" name="trajin" type="data" label="DCD/XTC trajectory input"/> + <param format="pdb,gro" name="strin" type="data" label="PDB/GRO input"/> <yield/> </xml> <xml name="sanitizer"> @@ -24,8 +24,13 @@ <yield/> </xml> <xml name="tests_inputs"> - <param name="dcdin" value="test.dcd" /> - <param name="pdbin" value="test.pdb" /> + <param name="trajin" value="test.dcd" ftype="dcd"/> + <param name="strin" value="test.pdb" ftype="pdb"/> + <yield/> + </xml> + <xml name="tests_inputs_gmx"> + <param name="trajin" value="test.xtc" ftype="xtc"/> + <param name="strin" value="test.gro" ftype="gro"/> <yield/> </xml> <xml name="citations">
--- a/pca_cosine.py Wed Apr 03 15:48:45 2019 -0400 +++ b/pca_cosine.py Mon Oct 07 12:50:44 2019 -0400 @@ -12,8 +12,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--icomponents', help='number of principle components') parser.add_argument('--iindex', help='index of the PC') parser.add_argument('--output', help='output') @@ -23,7 +25,8 @@ args = parse_command_line(sys.argv) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) components = int(args.icomponents) pca_index = int(args.iindex)
--- a/pca_cosine.xml Wed Apr 03 15:48:45 2019 -0400 +++ b/pca_cosine.xml Mon Oct 07 12:50:44 2019 -0400 @@ -1,5 +1,5 @@ <tool id="mdanalysis_cosine_analysis" name="Cosine Content" version="@VERSION@"> - <description>Measure the cosine content of the PCA projection</description> + <description>- measure the cosine content of the PCA projection</description> <macros> <import>macros.xml</import> </macros> @@ -7,8 +7,10 @@ <command detect_errors="exit_code"> <![CDATA[ python '$__tool_directory__/pca_cosine.py' - --idcd '$dcdin' - --ipdb '$pdbin' + --itraj '$trajin' + --istr '$strin' + --itrajext '$trajin.ext' + --istrext '$strin.ext' --icomponents '$components' --iindex '$index' --output '$output' @@ -35,16 +37,25 @@ </assert_contents> </output> </test> + <test> + <expand macro="tests_inputs_gmx"/> + <param name="components" value="3"/> + <param name="index" value="0"/> + <output name="cosout"> + <assert_contents> + <has_text text="0.583" /> + </assert_contents> + </output> + </test> </tests> <help><![CDATA[ .. class:: infomark **What it does** -The cosine content of the principal components is a good indicator for determine good or bad sampling and can be use to determine the convergence of the MD simulation. -This tool can calculate the cosine content of a user define PCA projection. -This tool use zero based indexes (0 is PC1). - +The cosine content of the principal components is a good indicator for determining the quality of the sampling and can be used to determine the convergence of the MD simulation. +This tool can calculate the cosine content of a user-defined PCA projection. Note: it uses zero-based indexes (i.e. 0 is the first principal component). + _____ @@ -63,7 +74,7 @@ **Output** - The cosine content value. - - Tab-separated file of raw data of first three principle component. + - Tab-separated file of raw data of the first three principal components. ]]></help> <expand macro="citations">
--- a/ramachandran_plots.py Wed Apr 03 15:48:45 2019 -0400 +++ b/ramachandran_plots.py Mon Oct 07 12:50:44 2019 -0400 @@ -19,8 +19,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -94,13 +96,16 @@ return np.rad2deg(dihe) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) phi_trajdata = np.array( [(u.trajectory.frame, calc_torsion(dihe_phi)) for ts in u.trajectory]) psi_trajdata = np.array( [(u.trajectory.frame, calc_torsion(dihe_psi)) for ts in u.trajectory]) +print(phi_trajdata, psi_trajdata) + phi_frame, phi_series = phi_trajdata.T psi_frame, psi_series = psi_trajdata.T
--- a/rdf.py Wed Apr 03 15:48:45 2019 -0400 +++ b/rdf.py Mon Oct 07 12:50:44 2019 -0400 @@ -16,8 +16,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -42,7 +44,8 @@ start = float(args.istart) end = float(args.iend) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) x = u.select_atoms(atom1) y = u.select_atoms(atom2)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Ramachandran_Plot_raw_data_gmx.tabular Mon Oct 07 12:50:44 2019 -0400 @@ -0,0 +1,15 @@ +0 -144.6049403672638 97.68547741778757 +1 -141.28378752267525 97.77436430526272 +2 -140.5507581701893 96.64897577753301 +3 -139.80360840706982 96.77167935748881 +4 -134.73236008867292 95.35031471736332 +5 -133.2788812847167 97.90764978970712 +6 -132.85758534848696 97.74270020478778 +7 -132.92861986639113 98.03936669749623 +8 -132.36160579612704 97.75307833579126 +9 -133.24942867028537 98.47767719548273 +10 -129.07281864740457 93.50325320406353 +11 -138.52555276641212 98.65922847590556 +12 -134.17197735904452 86.3334209333448 +13 -135.7743412592041 89.34890663035344 +14 -151.15173106037906 101.47282449338631
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test.gro Mon Oct 07 12:50:44 2019 -0400 @@ -0,0 +1,61652 @@ +Glycine aRginine prOline Methionine Alanine Cystine Serine +61649 + 2SER N 1 2.371 0.440 0.529 + 2SER HT1 2 2.277 0.401 0.505 + 2SER HT2 3 2.399 0.406 0.623 + 2SER HT3 4 2.441 0.402 0.461 + 2SER CA 5 2.369 0.591 0.523 + 2SER HA 6 2.305 0.626 0.603 + 2SER CB 7 2.513 0.648 0.547 + 2SER HB1 8 2.550 0.611 0.645 + 2SER HB2 9 2.511 0.759 0.552 + 2SER OG 10 2.603 0.606 0.444 + 2SER HG1 11 2.693 0.638 0.465 + 2SER C 12 2.309 0.645 0.394 + 2SER O 13 2.229 0.574 0.331 + 3ALA N 14 2.342 0.767 0.352 + 3ALA HN 15 2.411 0.824 0.396 + 3ALA CA 16 2.294 0.828 0.229 + 3ALA HA 17 2.242 0.755 0.168 + 3ALA CB 18 2.201 0.948 0.258 + 3ALA HB1 19 2.251 1.022 0.324 + 3ALA HB2 20 2.109 0.913 0.308 + 3ALA HB3 21 2.172 0.998 0.164 + 3ALA C 22 2.415 0.875 0.151 + 3ALA O 23 2.517 0.908 0.207 + 4CYS N 24 2.401 0.875 0.017 + 4CYS HN 25 2.314 0.848 -0.026 + 4CYS CA 26 2.503 0.915 -0.077 + 4CYS HA 27 2.577 0.976 -0.027 + 4CYS CB 28 2.570 0.795 -0.148 + 4CYS HB1 29 2.626 0.829 -0.238 + 4CYS HB2 30 2.491 0.726 -0.185 + 4CYS SG 31 2.689 0.708 -0.041 + 4CYS C 32 2.434 1.003 -0.177 + 4CYS O 33 2.310 1.011 -0.185 + 5THR N 34 2.513 1.082 -0.251 + 5THR HN 35 2.612 1.073 -0.243 + 5THR CA 36 2.463 1.189 -0.334 + 5THR HA 37 2.359 1.168 -0.361 + 5THR CB 38 2.471 1.327 -0.267 + 5THR HB 39 2.436 1.406 -0.337 + 5THR OG1 40 2.605 1.358 -0.227 + 5THR HG1 41 2.654 1.352 -0.310 + 5THR CG2 42 2.379 1.330 -0.145 + 5THR HG21 43 2.413 1.259 -0.066 + 5THR HG22 44 2.276 1.300 -0.175 + 5THR HG23 45 2.375 1.431 -0.100 + 5THR C 46 2.539 1.190 -0.465 + 5THR O 47 2.581 1.296 -0.511 + 6LEU N 48 2.559 1.072 -0.527 + 6LEU HN 49 2.522 0.985 -0.489 + 6LEU CA 50 2.613 1.064 -0.662 + 6LEU HA 51 2.693 1.135 -0.673 + 6LEU CB 52 2.664 0.921 -0.694 + 6LEU HB1 53 2.704 0.919 -0.798 + 6LEU HB2 54 2.578 0.850 -0.687 + 6LEU CG 55 2.774 0.867 -0.600 + 6LEU HG 56 2.733 0.865 -0.496 + 6LEU CD1 57 2.810 0.722 -0.638 + 6LEU HD11 58 2.849 0.716 -0.741 + 6LEU HD12 59 2.718 0.658 -0.631 + 6LEU HD13 60 2.885 0.680 -0.568 + 6LEU CD2 61 2.900 0.954 -0.602 + 6LEU HD21 62 2.877 1.056 -0.564 + 6LEU HD22 63 2.939 0.964 -0.705 + 6LEU HD23 64 2.979 0.910 -0.538 + 6LEU C 65 2.505 1.102 -0.763 + 6LEU O 66 2.529 1.158 -0.868 + 7GLN N 67 2.378 1.075 -0.725 + 7GLN HN 68 2.357 1.024 -0.641 + 7GLN CA 69 2.262 1.113 -0.801 + 7GLN HA 70 2.291 1.166 -0.890 + 7GLN CB 71 2.178 0.990 -0.840 + 7GLN HB1 72 2.098 1.021 -0.910 + 7GLN HB2 73 2.128 0.948 -0.749 + 7GLN CG 74 2.265 0.878 -0.901 + 7GLN HG1 75 2.333 0.834 -0.825 + 7GLN HG2 76 2.327 0.921 -0.984 + 7GLN CD 77 2.181 0.767 -0.962 + 7GLN OE1 78 2.190 0.744 -1.082 + 7GLN NE2 79 2.097 0.701 -0.879 + 7GLN HE21 80 2.085 0.731 -0.785 + 7GLN HE22 81 2.035 0.634 -0.921 + 7GLN C 82 2.183 1.207 -0.712 + 7GLN O 83 2.176 1.194 -0.590 + 8SER N 84 2.125 1.313 -0.770 + 8SER HN 85 2.120 1.326 -0.868 + 8SER CA 86 2.049 1.408 -0.692 + 8SER HA 87 2.102 1.426 -0.599 + 8SER CB 88 2.035 1.544 -0.763 + 8SER HB1 89 2.137 1.588 -0.771 + 8SER HB2 90 1.971 1.615 -0.705 + 8SER OG 91 1.987 1.530 -0.897 + 8SER HG1 92 1.897 1.493 -0.894 + 8SER C 93 1.913 1.356 -0.653 + 8SER O 94 1.836 1.312 -0.739 + 9GLU N 95 1.878 1.361 -0.524 + 9GLU HN 96 1.939 1.399 -0.454 + 9GLU CA 97 1.747 1.325 -0.477 + 9GLU HA 98 1.703 1.252 -0.544 + 9GLU CB 99 1.749 1.263 -0.335 + 9GLU HB1 100 1.803 1.331 -0.266 + 9GLU HB2 101 1.808 1.168 -0.340 + 9GLU CG 102 1.609 1.230 -0.275 + 9GLU HG1 103 1.547 1.322 -0.264 + 9GLU HG2 104 1.621 1.188 -0.173 + 9GLU CD 105 1.533 1.126 -0.358 + 9GLU OE1 106 1.593 1.059 -0.442 + 9GLU OE2 107 1.408 1.106 -0.335 + 9GLU C 108 1.660 1.448 -0.481 + 9GLU O 109 1.694 1.553 -0.426 + 10THR N 110 1.548 1.441 -0.555 + 10THR HN 111 1.522 1.354 -0.598 + 10THR CA 112 1.455 1.551 -0.566 + 10THR HA 113 1.464 1.616 -0.480 + 10THR CB 114 1.471 1.632 -0.695 + 10THR HB 115 1.462 1.563 -0.783 + 10THR OG1 116 1.599 1.693 -0.700 + 10THR HG1 117 1.658 1.624 -0.668 + 10THR CG2 118 1.365 1.743 -0.706 + 10THR HG21 119 1.362 1.802 -0.612 + 10THR HG22 120 1.264 1.700 -0.724 + 10THR HG23 121 1.390 1.810 -0.791 + 10THR C 122 1.318 1.492 -0.564 + 10THR O 123 1.284 1.410 -0.649 + 11HSD N 124 1.235 1.532 -0.467 + 11HSD HN 125 1.265 1.597 -0.398 + 11HSD CA 126 1.102 1.477 -0.448 + 11HSD HA 127 1.105 1.370 -0.468 + 11HSD CB 128 1.060 1.495 -0.301 + 11HSD HB1 129 0.963 1.444 -0.281 + 11HSD HB2 130 1.048 1.603 -0.278 + 11HSD ND1 131 1.223 1.513 -0.106 + 11HSD HD1 132 1.214 1.612 -0.090 + 11HSD CG 133 1.161 1.439 -0.204 + 11HSD CE1 134 1.298 1.427 -0.033 + 11HSD HE1 135 1.356 1.455 0.054 + 11HSD NE2 136 1.288 1.304 -0.078 + 11HSD CD2 137 1.201 1.310 -0.185 + 11HSD HD2 138 1.174 1.221 -0.240 + 11HSD C 139 1.001 1.546 -0.538 + 11HSD O 140 0.996 1.671 -0.535 + 12PRO N 141 0.919 1.481 -0.620 + 12PRO CD 142 0.939 1.342 -0.663 + 12PRO HD1 143 0.901 1.273 -0.584 + 12PRO HD2 144 1.046 1.320 -0.682 + 12PRO CA 145 0.811 1.545 -0.693 + 12PRO HA 146 0.859 1.616 -0.758 + 12PRO CB 147 0.745 1.432 -0.774 + 12PRO HB1 148 0.706 1.467 -0.871 + 12PRO HB2 149 0.661 1.386 -0.716 + 12PRO CG 150 0.856 1.327 -0.790 + 12PRO HG1 151 0.816 1.224 -0.803 + 12PRO HG2 152 0.918 1.353 -0.879 + 12PRO C 153 0.712 1.619 -0.603 + 12PRO O 154 0.660 1.554 -0.513 + 13PRO N 155 0.682 1.749 -0.618 + 13PRO CD 156 0.727 1.833 -0.729 + 13PRO HD1 157 0.722 1.780 -0.826 + 13PRO HD2 158 0.832 1.864 -0.707 + 13PRO CA 159 0.582 1.817 -0.537 + 13PRO HA 160 0.605 1.803 -0.432 + 13PRO CB 161 0.594 1.964 -0.580 + 13PRO HB1 162 0.677 2.011 -0.523 + 13PRO HB2 163 0.501 2.021 -0.563 + 13PRO CG 164 0.633 1.953 -0.728 + 13PRO HG1 165 0.543 1.930 -0.787 + 13PRO HG2 166 0.680 2.046 -0.767 + 13PRO C 167 0.444 1.761 -0.560 + 13PRO O 168 0.410 1.724 -0.673 + 14LEU N 169 0.362 1.755 -0.454 + 14LEU HN 170 0.393 1.785 -0.364 + 14LEU CA 171 0.225 1.713 -0.465 + 14LEU HA 172 0.188 1.735 -0.565 + 14LEU CB 173 0.210 1.562 -0.435 + 14LEU HB1 174 0.246 1.542 -0.331 + 14LEU HB2 175 0.278 1.506 -0.504 + 14LEU CG 176 0.068 1.504 -0.450 + 14LEU HG 177 -0.002 1.560 -0.384 + 14LEU CD1 178 0.017 1.514 -0.595 + 14LEU HD11 179 0.087 1.464 -0.665 + 14LEU HD12 180 0.006 1.620 -0.626 + 14LEU HD13 181 -0.082 1.465 -0.604 + 14LEU CD2 182 0.066 1.357 -0.405 + 14LEU HD21 183 0.103 1.348 -0.301 + 14LEU HD22 184 0.131 1.295 -0.472 + 14LEU HD23 185 -0.037 1.317 -0.410 + 14LEU C 186 0.144 1.796 -0.369 + 14LEU O 187 0.174 1.806 -0.250 + 15THR N 188 0.039 1.863 -0.419 + 15THR HN 189 0.015 1.860 -0.516 + 15THR CA 190 -0.046 1.946 -0.335 + 15THR HA 191 0.007 1.970 -0.244 + 15THR CB 192 -0.086 2.080 -0.395 + 15THR HB 193 -0.146 2.137 -0.320 + 15THR OG1 194 -0.162 2.070 -0.515 + 15THR HG1 195 -0.194 2.160 -0.529 + 15THR CG2 196 0.041 2.160 -0.426 + 15THR HG21 197 0.103 2.109 -0.502 + 15THR HG22 198 0.101 2.174 -0.334 + 15THR HG23 199 0.015 2.261 -0.465 + 15THR C 200 -0.169 1.869 -0.292 + 15THR O 201 -0.210 1.770 -0.352 + 16TRP N 202 -0.229 1.913 -0.181 + 16TRP HN 203 -0.196 1.993 -0.132 + 16TRP CA 204 -0.343 1.846 -0.123 + 16TRP HA 205 -0.409 1.815 -0.203 + 16TRP CB 206 -0.303 1.720 -0.040 + 16TRP HB1 207 -0.257 1.648 -0.110 + 16TRP HB2 208 -0.394 1.672 -0.001 + 16TRP CG 209 -0.207 1.742 0.074 + 16TRP CD1 210 -0.070 1.755 0.066 + 16TRP HD1 211 -0.014 1.753 -0.027 + 16TRP NE1 212 -0.019 1.769 0.192 + 16TRP HE1 213 0.076 1.775 0.218 + 16TRP CE2 214 -0.119 1.763 0.284 + 16TRP CD2 215 -0.240 1.745 0.214 + 16TRP CE3 216 -0.360 1.734 0.284 + 16TRP HE3 217 -0.454 1.719 0.233 + 16TRP CZ3 218 -0.357 1.742 0.424 + 16TRP HZ3 219 -0.449 1.732 0.479 + 16TRP CZ2 220 -0.116 1.770 0.423 + 16TRP HZ2 221 -0.022 1.783 0.475 + 16TRP CH2 222 -0.236 1.758 0.492 + 16TRP HH2 223 -0.235 1.758 0.600 + 16TRP C 224 -0.418 1.950 -0.044 + 16TRP O 225 -0.373 2.065 -0.031 + 17GLN N 226 -0.537 1.917 0.006 + 17GLN HN 227 -0.573 1.824 -0.010 + 17GLN CA 228 -0.626 2.010 0.072 + 17GLN HA 229 -0.583 2.109 0.073 + 17GLN CB 230 -0.764 2.012 0.003 + 17GLN HB1 231 -0.837 2.069 0.065 + 17GLN HB2 232 -0.800 1.908 -0.003 + 17GLN CG 233 -0.764 2.073 -0.139 + 17GLN HG1 234 -0.863 2.058 -0.185 + 17GLN HG2 235 -0.689 2.021 -0.202 + 17GLN CD 236 -0.738 2.223 -0.135 + 17GLN OE1 237 -0.808 2.295 -0.063 + 17GLN NE2 238 -0.642 2.274 -0.215 + 17GLN HE21 239 -0.634 2.374 -0.218 + 17GLN HE22 240 -0.592 2.214 -0.277 + 17GLN C 241 -0.647 1.969 0.217 + 17GLN O 242 -0.672 1.854 0.247 + 18LYS N 243 -0.643 2.068 0.308 + 18LYS HN 244 -0.622 2.162 0.282 + 18LYS CA 245 -0.681 2.044 0.446 + 18LYS HA 246 -0.704 1.939 0.461 + 18LYS CB 247 -0.572 2.082 0.548 + 18LYS HB1 248 -0.557 2.193 0.548 + 18LYS HB2 249 -0.477 2.036 0.513 + 18LYS CG 250 -0.602 2.029 0.689 + 18LYS HG1 251 -0.599 1.918 0.685 + 18LYS HG2 252 -0.706 2.058 0.719 + 18LYS CD 253 -0.505 2.082 0.795 + 18LYS HD1 254 -0.524 2.191 0.804 + 18LYS HD2 255 -0.400 2.071 0.761 + 18LYS CE 256 -0.523 2.022 0.936 + 18LYS HE1 257 -0.629 2.030 0.967 + 18LYS HE2 258 -0.460 2.078 1.007 + 18LYS NZ 259 -0.484 1.879 0.943 + 18LYS HZ1 260 -0.382 1.870 0.916 + 18LYS HZ2 261 -0.543 1.823 0.879 + 18LYS HZ3 262 -0.494 1.842 1.040 + 18LYS C 263 -0.807 2.123 0.471 + 18LYS O 264 -0.810 2.247 0.457 + 19CYS N 265 -0.916 2.053 0.503 + 19CYS HN 266 -0.908 1.953 0.517 + 19CYS CA 267 -1.048 2.108 0.522 + 19CYS HA 268 -1.051 2.208 0.481 + 19CYS CB 269 -1.156 2.025 0.449 + 19CYS HB1 270 -1.257 2.069 0.465 + 19CYS HB2 271 -1.158 1.922 0.492 + 19CYS SG 272 -1.125 2.012 0.271 + 19CYS C 273 -1.080 2.122 0.669 + 19CYS O 274 -1.012 2.070 0.757 + 20SER N 275 -1.184 2.200 0.700 + 20SER HN 276 -1.239 2.242 0.628 + 20SER CA 277 -1.219 2.236 0.835 + 20SER HA 278 -1.175 2.165 0.905 + 20SER CB 279 -1.174 2.380 0.870 + 20SER HB1 280 -1.064 2.388 0.858 + 20SER HB2 281 -1.197 2.404 0.976 + 20SER OG 282 -1.238 2.478 0.788 + 20SER HG1 283 -1.200 2.474 0.699 + 20SER C 284 -1.368 2.228 0.854 + 20SER O 285 -1.447 2.229 0.760 + 21SER N 286 -1.412 2.226 0.981 + 21SER HN 287 -1.350 2.226 1.059 + 21SER CA 288 -1.552 2.220 1.019 + 21SER HA 289 -1.601 2.146 0.956 + 21SER CB 290 -1.566 2.177 1.167 + 21SER HB1 291 -1.521 2.076 1.178 + 21SER HB2 292 -1.673 2.169 1.196 + 21SER OG 293 -1.495 2.268 1.252 + 21SER HG1 294 -1.550 2.347 1.260 + 21SER C 295 -1.625 2.352 1.000 + 21SER O 296 -1.746 2.360 1.013 + 22GLY N 297 -1.549 2.461 0.971 + 22GLY HN 298 -1.450 2.451 0.966 + 22GLY CA 299 -1.604 2.591 0.933 + 22GLY HA1 300 -1.523 2.663 0.936 + 22GLY HA2 301 -1.686 2.617 0.999 + 22GLY C 302 -1.657 2.591 0.792 + 22GLY O 303 -1.741 2.674 0.755 + 23GLY N 304 -1.610 2.497 0.709 + 23GLY HN 305 -1.542 2.431 0.744 + 23GLY CA 306 -1.661 2.475 0.575 + 23GLY HA1 307 -1.756 2.525 0.561 + 23GLY HA2 308 -1.668 2.368 0.561 + 23GLY C 309 -1.567 2.526 0.470 + 23GLY O 310 -1.609 2.554 0.358 + 24THR N 311 -1.439 2.539 0.503 + 24THR HN 312 -1.408 2.519 0.596 + 24THR CA 313 -1.336 2.591 0.415 + 24THR HA 314 -1.376 2.602 0.315 + 24THR CB 315 -1.277 2.725 0.458 + 24THR HB 316 -1.189 2.753 0.396 + 24THR OG1 317 -1.238 2.724 0.595 + 24THR HG1 318 -1.215 2.816 0.618 + 24THR CG2 319 -1.386 2.832 0.441 + 24THR HG21 320 -1.471 2.813 0.510 + 24THR HG22 321 -1.424 2.830 0.337 + 24THR HG23 322 -1.345 2.933 0.461 + 24THR C 323 -1.224 2.490 0.406 + 24THR O 324 -1.196 2.416 0.499 + 25CYS N 325 -1.157 2.486 0.288 + 25CYS HN 326 -1.183 2.544 0.212 + 25CYS CA 327 -1.039 2.406 0.269 + 25CYS HA 328 -1.008 2.363 0.362 + 25CYS CB 329 -1.057 2.294 0.163 + 25CYS HB1 330 -0.964 2.233 0.157 + 25CYS HB2 331 -1.072 2.342 0.064 + 25CYS SG 332 -1.200 2.185 0.194 + 25CYS C 333 -0.928 2.498 0.227 + 25CYS O 334 -0.952 2.611 0.179 + 26THR N 335 -0.804 2.457 0.250 + 26THR HN 336 -0.789 2.365 0.288 + 26THR CA 337 -0.684 2.536 0.227 + 26THR HA 338 -0.705 2.612 0.154 + 26THR CB 339 -0.625 2.599 0.354 + 26THR HB 340 -0.522 2.639 0.334 + 26THR OG1 341 -0.621 2.507 0.463 + 26THR HG1 342 -0.702 2.456 0.454 + 26THR CG2 343 -0.715 2.715 0.397 + 26THR HG21 344 -0.816 2.679 0.426 + 26THR HG22 345 -0.728 2.788 0.314 + 26THR HG23 346 -0.670 2.768 0.484 + 26THR C 347 -0.579 2.444 0.168 + 26THR O 348 -0.559 2.334 0.215 + 27GLN N 349 -0.511 2.490 0.059 + 27GLN HN 350 -0.537 2.576 0.015 + 27GLN CA 351 -0.401 2.414 0.002 + 27GLN HA 352 -0.441 2.315 -0.018 + 27GLN CB 353 -0.355 2.470 -0.136 + 27GLN HB1 354 -0.321 2.574 -0.122 + 27GLN HB2 355 -0.445 2.473 -0.202 + 27GLN CG 356 -0.243 2.386 -0.204 + 27GLN HG1 357 -0.276 2.280 -0.209 + 27GLN HG2 358 -0.149 2.390 -0.146 + 27GLN CD 359 -0.212 2.431 -0.347 + 27GLN OE1 360 -0.234 2.360 -0.445 + 27GLN NE2 361 -0.156 2.553 -0.360 + 27GLN HE21 362 -0.128 2.582 -0.451 + 27GLN HE22 363 -0.123 2.601 -0.279 + 27GLN C 364 -0.283 2.392 0.096 + 27GLN O 365 -0.239 2.480 0.170 + 28GLN N 366 -0.229 2.270 0.093 + 28GLN HN 367 -0.271 2.199 0.035 + 28GLN CA 368 -0.111 2.228 0.162 + 28GLN HA 369 -0.066 2.310 0.217 + 28GLN CB 370 -0.140 2.106 0.252 + 28GLN HB1 371 -0.049 2.081 0.312 + 28GLN HB2 372 -0.163 2.018 0.188 + 28GLN CG 373 -0.261 2.123 0.348 + 28GLN HG1 374 -0.270 2.030 0.408 + 28GLN HG2 375 -0.354 2.134 0.289 + 28GLN CD 376 -0.245 2.240 0.445 + 28GLN OE1 377 -0.160 2.240 0.533 + 28GLN NE2 378 -0.333 2.343 0.434 + 28GLN HE21 379 -0.397 2.346 0.357 + 28GLN HE22 380 -0.324 2.418 0.498 + 28GLN C 381 -0.017 2.185 0.051 + 28GLN O 382 -0.061 2.140 -0.055 + 29THR N 383 0.115 2.199 0.070 + 29THR HN 384 0.152 2.230 0.157 + 29THR CA 385 0.212 2.159 -0.032 + 29THR HA 386 0.163 2.109 -0.114 + 29THR CB 387 0.293 2.276 -0.087 + 29THR HB 388 0.352 2.325 -0.007 + 29THR OG1 389 0.206 2.374 -0.144 + 29THR HG1 390 0.141 2.392 -0.075 + 29THR CG2 391 0.387 2.227 -0.199 + 29THR HG21 392 0.331 2.174 -0.278 + 29THR HG22 393 0.464 2.158 -0.159 + 29THR HG23 394 0.440 2.313 -0.245 + 29THR C 395 0.307 2.060 0.031 + 29THR O 396 0.377 2.093 0.126 + 30GLY N 397 0.308 1.936 -0.022 + 30GLY HN 398 0.253 1.913 -0.102 + 30GLY CA 399 0.398 1.830 0.020 + 30GLY HA1 400 0.337 1.747 0.053 + 30GLY HA2 401 0.468 1.864 0.094 + 30GLY C 402 0.476 1.783 -0.099 + 30GLY O 403 0.488 1.852 -0.201 + 31SER N 404 0.530 1.662 -0.092 + 31SER HN 405 0.521 1.604 -0.011 + 31SER CA 406 0.607 1.603 -0.200 + 31SER HA 407 0.555 1.621 -0.293 + 31SER CB 408 0.753 1.657 -0.211 + 31SER HB1 409 0.748 1.765 -0.233 + 31SER HB2 410 0.805 1.607 -0.295 + 31SER OG 411 0.826 1.639 -0.089 + 31SER HG1 412 0.916 1.671 -0.101 + 31SER C 413 0.603 1.454 -0.178 + 31SER O 414 0.555 1.409 -0.075 + 32VAL N 415 0.646 1.373 -0.277 + 32VAL HN 416 0.681 1.410 -0.362 + 32VAL CA 417 0.645 1.228 -0.266 + 32VAL HA 418 0.610 1.200 -0.168 + 32VAL CB 419 0.554 1.157 -0.367 + 32VAL HB 420 0.564 1.047 -0.354 + 32VAL CG1 421 0.407 1.194 -0.337 + 32VAL HG11 422 0.390 1.303 -0.350 + 32VAL HG12 423 0.382 1.166 -0.232 + 32VAL HG13 424 0.339 1.139 -0.405 + 32VAL CG2 425 0.591 1.192 -0.513 + 32VAL HG21 426 0.695 1.163 -0.536 + 32VAL HG22 427 0.580 1.301 -0.530 + 32VAL HG23 428 0.524 1.139 -0.583 + 32VAL C 429 0.786 1.172 -0.275 + 32VAL O 430 0.870 1.224 -0.348 + 33VAL N 431 0.814 1.066 -0.198 + 33VAL HN 432 0.745 1.028 -0.136 + 33VAL CA 433 0.944 1.003 -0.193 + 33VAL HA 434 1.005 1.041 -0.274 + 33VAL CB 435 1.018 1.031 -0.063 + 33VAL HB 436 1.032 1.142 -0.058 + 33VAL CG1 437 0.937 0.988 0.060 + 33VAL HG11 438 0.927 0.878 0.064 + 33VAL HG12 439 0.835 1.034 0.061 + 33VAL HG13 440 0.989 1.021 0.152 + 33VAL CG2 441 1.158 0.967 -0.060 + 33VAL HG21 442 1.219 1.002 -0.146 + 33VAL HG22 443 1.152 0.856 -0.059 + 33VAL HG23 444 1.210 0.999 0.033 + 33VAL C 445 0.930 0.855 -0.218 + 33VAL O 446 0.839 0.790 -0.165 + 34ILE N 447 1.015 0.797 -0.305 + 34ILE HN 448 1.086 0.851 -0.350 + 34ILE CA 449 1.013 0.654 -0.335 + 34ILE HA 450 0.910 0.622 -0.329 + 34ILE CB 451 1.063 0.621 -0.475 + 34ILE HB 452 1.012 0.692 -0.545 + 34ILE CG2 453 1.215 0.644 -0.488 + 34ILE HG21 454 1.272 0.571 -0.426 + 34ILE HG22 455 1.243 0.747 -0.455 + 34ILE HG23 456 1.248 0.632 -0.593 + 34ILE CG1 457 1.021 0.479 -0.521 + 34ILE HG11 458 0.914 0.464 -0.495 + 34ILE HG12 459 1.079 0.403 -0.464 + 34ILE CD 460 1.037 0.455 -0.671 + 34ILE HD1 461 1.144 0.460 -0.701 + 34ILE HD2 462 0.981 0.531 -0.729 + 34ILE HD3 463 0.998 0.354 -0.699 + 34ILE C 464 1.086 0.575 -0.227 + 34ILE O 465 1.186 0.617 -0.171 + 35ASP N 466 1.030 0.455 -0.198 + 35ASP HN 467 0.944 0.428 -0.241 + 35ASP CA 468 1.082 0.359 -0.103 + 35ASP HA 469 1.084 0.409 -0.007 + 35ASP CB 470 0.983 0.241 -0.093 + 35ASP HB1 471 0.967 0.195 -0.192 + 35ASP HB2 472 0.884 0.279 -0.058 + 35ASP CG 473 1.028 0.134 0.004 + 35ASP OD1 474 1.085 0.031 -0.040 + 35ASP OD2 475 1.009 0.156 0.126 + 35ASP C 476 1.226 0.316 -0.130 + 35ASP O 477 1.276 0.311 -0.243 + 36ALA N 478 1.299 0.284 -0.022 + 36ALA HN 479 1.253 0.284 0.068 + 36ALA CA 480 1.438 0.248 -0.022 + 36ALA HA 481 1.492 0.332 -0.064 + 36ALA CB 482 1.485 0.226 0.123 + 36ALA HB1 483 1.430 0.142 0.169 + 36ALA HB2 484 1.465 0.318 0.183 + 36ALA HB3 485 1.594 0.205 0.126 + 36ALA C 486 1.472 0.127 -0.109 + 36ALA O 487 1.579 0.122 -0.169 + 37ASN N 488 1.382 0.026 -0.119 + 37ASN HN 489 1.292 0.033 -0.074 + 37ASN CA 490 1.406 -0.093 -0.200 + 37ASN HA 491 1.499 -0.136 -0.165 + 37ASN CB 492 1.292 -0.198 -0.189 + 37ASN HB1 493 1.292 -0.266 -0.276 + 37ASN HB2 494 1.193 -0.147 -0.184 + 37ASN CG 495 1.312 -0.286 -0.065 + 37ASN OD1 496 1.399 -0.265 0.018 + 37ASN ND2 497 1.234 -0.398 -0.062 + 37ASN HD21 498 1.246 -0.464 0.012 + 37ASN HD22 499 1.170 -0.416 -0.135 + 37ASN C 500 1.432 -0.066 -0.348 + 37ASN O 501 1.516 -0.131 -0.409 + 38TRP N 502 1.360 0.033 -0.407 + 38TRP HN 503 1.297 0.086 -0.351 + 38TRP CA 504 1.372 0.071 -0.547 + 38TRP HA 505 1.368 -0.019 -0.607 + 38TRP CB 506 1.254 0.164 -0.586 + 38TRP HB1 507 1.281 0.225 -0.675 + 38TRP HB2 508 1.235 0.236 -0.503 + 38TRP CG 509 1.126 0.093 -0.620 + 38TRP CD1 510 1.080 0.072 -0.747 + 38TRP HD1 511 1.131 0.106 -0.837 + 38TRP NE1 512 0.961 0.004 -0.744 + 38TRP HE1 513 0.903 -0.017 -0.820 + 38TRP CE2 514 0.928 -0.021 -0.614 + 38TRP CD2 515 1.029 0.033 -0.532 + 38TRP CE3 516 1.019 0.021 -0.394 + 38TRP HE3 517 1.092 0.063 -0.326 + 38TRP CZ3 518 0.908 -0.045 -0.341 + 38TRP HZ3 519 0.899 -0.055 -0.233 + 38TRP CZ2 520 0.818 -0.087 -0.562 + 38TRP HZ2 521 0.741 -0.129 -0.626 + 38TRP CH2 522 0.809 -0.099 -0.423 + 38TRP HH2 523 0.725 -0.149 -0.378 + 38TRP C 524 1.503 0.140 -0.580 + 38TRP O 525 1.547 0.144 -0.695 + 39ARG N 526 1.569 0.198 -0.479 + 39ARG HN 527 1.533 0.189 -0.386 + 39ARG CA 528 1.693 0.270 -0.493 + 39ARG HA 529 1.679 0.337 -0.577 + 39ARG CB 530 1.723 0.357 -0.369 + 39ARG HB1 531 1.817 0.415 -0.386 + 39ARG HB2 532 1.740 0.291 -0.281 + 39ARG CG 533 1.612 0.458 -0.339 + 39ARG HG1 534 1.515 0.404 -0.322 + 39ARG HG2 535 1.598 0.524 -0.428 + 39ARG CD 536 1.640 0.544 -0.216 + 39ARG HD1 537 1.737 0.598 -0.224 + 39ARG HD2 538 1.644 0.480 -0.124 + 39ARG NE 539 1.525 0.641 -0.203 + 39ARG HE 540 1.448 0.614 -0.147 + 39ARG CZ 541 1.521 0.758 -0.264 + 39ARG NH1 542 1.612 0.807 -0.339 + 39ARG HH11 543 1.696 0.753 -0.358 + 39ARG HH12 544 1.600 0.900 -0.380 + 39ARG NH2 545 1.410 0.834 -0.243 + 39ARG HH21 546 1.412 0.929 -0.276 + 39ARG HH22 547 1.336 0.797 -0.190 + 39ARG C 548 1.814 0.185 -0.526 + 39ARG O 549 1.827 0.067 -0.494 + 40TRP N 550 1.913 0.250 -0.592 + 40TRP HN 551 1.898 0.344 -0.621 + 40TRP CA 552 2.049 0.203 -0.596 + 40TRP HA 553 2.048 0.102 -0.635 + 40TRP CB 554 2.132 0.295 -0.690 + 40TRP HB1 555 2.133 0.396 -0.644 + 40TRP HB2 556 2.079 0.304 -0.787 + 40TRP CG 557 2.274 0.256 -0.720 + 40TRP CD1 558 2.329 0.129 -0.727 + 40TRP HD1 559 2.275 0.037 -0.706 + 40TRP NE1 560 2.460 0.139 -0.766 + 40TRP HE1 561 2.525 0.064 -0.777 + 40TRP CE2 562 2.493 0.270 -0.784 + 40TRP CD2 563 2.379 0.347 -0.757 + 40TRP CE3 564 2.385 0.486 -0.770 + 40TRP HE3 565 2.300 0.549 -0.746 + 40TRP CZ3 566 2.506 0.544 -0.809 + 40TRP HZ3 567 2.513 0.652 -0.814 + 40TRP CZ2 568 2.613 0.327 -0.823 + 40TRP HZ2 569 2.700 0.267 -0.843 + 40TRP CH2 570 2.618 0.466 -0.836 + 40TRP HH2 571 2.710 0.515 -0.865 + 40TRP C 572 2.111 0.199 -0.457 + 40TRP O 573 2.095 0.292 -0.377 + 41THR N 574 2.181 0.090 -0.424 + 41THR HN 575 2.187 0.012 -0.487 + 41THR CA 576 2.248 0.072 -0.297 + 41THR HA 577 2.247 0.164 -0.241 + 41THR CB 578 2.189 -0.041 -0.212 + 41THR HB 579 2.206 -0.140 -0.261 + 41THR OG1 580 2.048 -0.026 -0.199 + 41THR HG1 581 2.016 -0.005 -0.288 + 41THR CG2 582 2.248 -0.039 -0.071 + 41THR HG21 583 2.222 0.056 -0.020 + 41THR HG22 584 2.359 -0.048 -0.073 + 41THR HG23 585 2.207 -0.124 -0.012 + 41THR C 586 2.391 0.034 -0.330 + 41THR O 587 2.418 -0.060 -0.401 + 42HSD N 588 2.487 0.112 -0.276 + 42HSD HN 589 2.466 0.186 -0.213 + 42HSD CA 590 2.626 0.095 -0.313 + 42HSD HA 591 2.647 -0.009 -0.330 + 42HSD CB 592 2.663 0.176 -0.440 + 42HSD HB1 593 2.598 0.142 -0.523 + 42HSD HB2 594 2.768 0.158 -0.470 + 42HSD ND1 595 2.739 0.414 -0.384 + 42HSD HD1 596 2.832 0.391 -0.348 + 42HSD CG 597 2.642 0.323 -0.423 + 42HSD CE1 598 2.684 0.535 -0.388 + 42HSD HE1 599 2.736 0.628 -0.360 + 42HSD NE2 600 2.559 0.531 -0.428 + 42HSD CD2 601 2.533 0.399 -0.451 + 42HSD HD2 602 2.434 0.368 -0.485 + 42HSD C 603 2.709 0.136 -0.195 + 42HSD O 604 2.658 0.188 -0.096 + 43ALA N 605 2.840 0.106 -0.200 + 43ALA HN 606 2.875 0.055 -0.279 + 43ALA CA 607 2.936 0.143 -0.099 + 43ALA HA 608 2.900 0.101 -0.007 + 43ALA CB 609 3.074 0.082 -0.131 + 43ALA HB1 610 3.113 0.125 -0.225 + 43ALA HB2 611 3.065 -0.028 -0.142 + 43ALA HB3 612 3.146 0.103 -0.048 + 43ALA C 613 2.950 0.293 -0.077 + 43ALA O 614 2.931 0.375 -0.168 + 44THR N 615 2.987 0.335 0.043 + 44THR HN 616 3.004 0.271 0.119 + 44THR CA 617 2.998 0.477 0.079 + 44THR HA 618 2.908 0.526 0.045 + 44THR CB 619 3.010 0.498 0.229 + 44THR HB 620 3.037 0.602 0.254 + 44THR OG1 621 3.105 0.407 0.285 + 44THR HG1 622 3.099 0.415 0.380 + 44THR CG2 623 2.873 0.466 0.292 + 44THR HG21 624 2.840 0.363 0.268 + 44THR HG22 625 2.797 0.537 0.252 + 44THR HG23 626 2.877 0.476 0.402 + 44THR C 627 3.114 0.548 0.011 + 44THR O 628 3.115 0.671 -0.002 + 45ASN N 629 3.215 0.472 -0.035 + 45ASN HN 630 3.209 0.373 -0.023 + 45ASN CA 631 3.338 0.525 -0.090 + 45ASN HA 632 3.341 0.632 -0.078 + 45ASN CB 633 3.457 0.463 -0.011 + 45ASN HB1 634 3.448 0.498 0.094 + 45ASN HB2 635 3.553 0.501 -0.051 + 45ASN CG 636 3.460 0.310 -0.012 + 45ASN OD1 637 3.392 0.241 -0.089 + 45ASN ND2 638 3.539 0.254 0.082 + 45ASN HD21 639 3.530 0.154 0.093 + 45ASN HD22 640 3.573 0.310 0.157 + 45ASN C 641 3.352 0.498 -0.240 + 45ASN O 642 3.450 0.537 -0.304 + 46SER N 643 3.254 0.432 -0.303 + 46SER HN 644 3.169 0.407 -0.257 + 46SER CA 645 3.270 0.387 -0.440 + 46SER HA 646 3.310 0.469 -0.498 + 46SER CB 647 3.364 0.264 -0.458 + 46SER HB1 648 3.466 0.292 -0.424 + 46SER HB2 649 3.372 0.235 -0.565 + 46SER OG 650 3.319 0.152 -0.382 + 46SER HG1 651 3.342 0.173 -0.289 + 46SER C 652 3.134 0.358 -0.497 + 46SER O 653 3.033 0.361 -0.428 + 47SER N 654 3.126 0.330 -0.627 + 47SER HN 655 3.205 0.325 -0.687 + 47SER CA 656 3.001 0.303 -0.696 + 47SER HA 657 2.918 0.348 -0.644 + 47SER CB 658 3.010 0.361 -0.839 + 47SER HB1 659 3.018 0.471 -0.830 + 47SER HB2 660 2.918 0.339 -0.899 + 47SER OG 661 3.126 0.312 -0.907 + 47SER HG1 662 3.102 0.225 -0.942 + 47SER C 663 2.976 0.154 -0.703 + 47SER O 664 2.898 0.106 -0.785 + 48THR N 665 3.045 0.076 -0.617 + 48THR HN 666 3.099 0.121 -0.546 + 48THR CA 667 3.034 -0.069 -0.610 + 48THR HA 668 3.033 -0.108 -0.711 + 48THR CB 669 3.148 -0.135 -0.532 + 48THR HB 670 3.142 -0.109 -0.424 + 48THR OG1 671 3.275 -0.090 -0.579 + 48THR HG1 672 3.279 0.004 -0.560 + 48THR CG2 673 3.145 -0.288 -0.549 + 48THR HG21 674 3.148 -0.315 -0.656 + 48THR HG22 675 3.054 -0.332 -0.503 + 48THR HG23 676 3.234 -0.333 -0.499 + 48THR C 677 2.906 -0.105 -0.541 + 48THR O 678 2.884 -0.066 -0.426 + 49ASN N 679 2.816 -0.178 -0.609 + 49ASN HN 680 2.834 -0.203 -0.704 + 49ASN CA 681 2.688 -0.219 -0.553 + 49ASN HA 682 2.636 -0.129 -0.524 + 49ASN CB 683 2.599 -0.297 -0.653 + 49ASN HB1 684 2.511 -0.340 -0.600 + 49ASN HB2 685 2.656 -0.382 -0.697 + 49ASN CG 686 2.547 -0.209 -0.767 + 49ASN OD1 687 2.612 -0.116 -0.815 + 49ASN ND2 688 2.422 -0.236 -0.811 + 49ASN HD21 689 2.371 -0.313 -0.771 + 49ASN HD22 690 2.384 -0.183 -0.886 + 49ASN C 691 2.703 -0.304 -0.426 + 49ASN O 692 2.790 -0.389 -0.413 + 50CYS N 693 2.612 -0.281 -0.328 + 50CYS HN 694 2.546 -0.207 -0.337 + 50CYS CA 695 2.604 -0.368 -0.212 + 50CYS HA 696 2.696 -0.423 -0.197 + 50CYS CB 697 2.571 -0.287 -0.083 + 50CYS HB1 698 2.551 -0.358 0.000 + 50CYS HB2 699 2.479 -0.228 -0.100 + 50CYS SG 700 2.707 -0.178 -0.035 + 50CYS C 701 2.494 -0.469 -0.231 + 50CYS O 702 2.489 -0.572 -0.164 + 51TYR N 703 2.405 -0.443 -0.329 + 51TYR HN 704 2.413 -0.361 -0.384 + 51TYR CA 705 2.299 -0.531 -0.367 + 51TYR HA 706 2.326 -0.634 -0.348 + 51TYR CB 707 2.169 -0.493 -0.291 + 51TYR HB1 708 2.141 -0.388 -0.313 + 51TYR HB2 709 2.188 -0.501 -0.182 + 51TYR CG 710 2.053 -0.583 -0.325 + 51TYR CD1 711 2.028 -0.699 -0.249 + 51TYR HD1 712 2.096 -0.726 -0.170 + 51TYR CE1 713 1.916 -0.778 -0.275 + 51TYR HE1 714 1.898 -0.866 -0.215 + 51TYR CZ 715 1.826 -0.742 -0.375 + 51TYR OH 716 1.707 -0.816 -0.394 + 51TYR HH 717 1.654 -0.774 -0.463 + 51TYR CD2 718 1.963 -0.550 -0.428 + 51TYR HD2 719 1.983 -0.463 -0.489 + 51TYR CE2 720 1.850 -0.628 -0.453 + 51TYR HE2 721 1.781 -0.603 -0.532 + 51TYR C 722 2.286 -0.515 -0.517 + 51TYR O 723 2.274 -0.402 -0.567 + 52ASP N 724 2.289 -0.624 -0.594 + 52ASP HN 725 2.297 -0.716 -0.554 + 52ASP CA 726 2.274 -0.619 -0.738 + 52ASP HA 727 2.208 -0.536 -0.762 + 52ASP CB 728 2.410 -0.605 -0.812 + 52ASP HB1 729 2.462 -0.703 -0.818 + 52ASP HB2 730 2.476 -0.538 -0.753 + 52ASP CG 731 2.399 -0.545 -0.951 + 52ASP OD1 732 2.283 -0.513 -0.995 + 52ASP OD2 733 2.500 -0.526 -1.018 + 52ASP C 734 2.200 -0.747 -0.775 + 52ASP O 735 2.226 -0.855 -0.722 + 53GLY N 736 2.102 -0.739 -0.867 + 53GLY HN 737 2.092 -0.654 -0.919 + 53GLY CA 738 2.007 -0.848 -0.888 + 53GLY HA1 739 2.062 -0.938 -0.911 + 53GLY HA2 740 1.941 -0.819 -0.969 + 53GLY C 741 1.921 -0.877 -0.768 + 53GLY O 742 1.852 -0.787 -0.717 + 54ASN N 743 1.920 -1.003 -0.720 + 54ASN HN 744 1.971 -1.077 -0.764 + 54ASN CA 745 1.845 -1.046 -0.603 + 54ASN HA 746 1.794 -0.961 -0.562 + 54ASN CB 747 1.736 -1.151 -0.638 + 54ASN HB1 748 1.657 -1.099 -0.696 + 54ASN HB2 749 1.690 -1.190 -0.545 + 54ASN CG 750 1.783 -1.270 -0.720 + 54ASN OD1 751 1.903 -1.287 -0.751 + 54ASN ND2 752 1.688 -1.354 -0.764 + 54ASN HD21 753 1.591 -1.338 -0.742 + 54ASN HD22 754 1.715 -1.440 -0.805 + 54ASN C 755 1.938 -1.092 -0.491 + 54ASN O 756 1.898 -1.164 -0.400 + 55THR N 757 2.065 -1.050 -0.495 + 55THR HN 758 2.096 -0.987 -0.567 + 55THR CA 759 2.167 -1.095 -0.402 + 55THR HA 760 2.119 -1.139 -0.316 + 55THR CB 761 2.264 -1.199 -0.460 + 55THR HB 762 2.356 -1.210 -0.398 + 55THR OG1 763 2.299 -1.168 -0.594 + 55THR HG1 764 2.338 -1.079 -0.594 + 55THR CG2 765 2.192 -1.335 -0.460 + 55THR HG21 766 2.104 -1.334 -0.527 + 55THR HG22 767 2.157 -1.361 -0.358 + 55THR HG23 768 2.260 -1.416 -0.495 + 55THR C 769 2.247 -0.980 -0.348 + 55THR O 770 2.267 -0.877 -0.412 + 56TRP N 771 2.298 -0.996 -0.225 + 56TRP HN 772 2.282 -1.079 -0.174 + 56TRP CA 773 2.385 -0.899 -0.162 + 56TRP HA 774 2.362 -0.800 -0.199 + 56TRP CB 775 2.372 -0.900 -0.007 + 56TRP HB1 776 2.447 -0.832 0.038 + 56TRP HB2 777 2.393 -1.002 0.031 + 56TRP CG 778 2.237 -0.857 0.043 + 56TRP CD1 779 2.128 -0.936 0.067 + 56TRP HD1 780 2.122 -1.042 0.047 + 56TRP NE1 781 2.026 -0.859 0.120 + 56TRP HE1 782 1.936 -0.888 0.142 + 56TRP CE2 783 2.070 -0.730 0.132 + 56TRP CD2 784 2.202 -0.724 0.084 + 56TRP CE3 785 2.271 -0.603 0.086 + 56TRP HE3 786 2.373 -0.595 0.052 + 56TRP CZ3 787 2.205 -0.489 0.134 + 56TRP HZ3 788 2.257 -0.394 0.137 + 56TRP CZ2 789 2.006 -0.618 0.184 + 56TRP HZ2 790 1.906 -0.625 0.222 + 56TRP CH2 791 2.076 -0.497 0.184 + 56TRP HH2 792 2.029 -0.408 0.224 + 56TRP C 793 2.530 -0.927 -0.196 + 56TRP O 794 2.570 -1.039 -0.225 + 57SER N 795 2.614 -0.822 -0.189 + 57SER HN 796 2.577 -0.731 -0.170 + 57SER CA 797 2.759 -0.836 -0.192 + 57SER HA 798 2.785 -0.901 -0.273 + 57SER CB 799 2.829 -0.699 -0.213 + 57SER HB1 800 2.798 -0.630 -0.131 + 57SER HB2 801 2.793 -0.655 -0.309 + 57SER OG 802 2.971 -0.711 -0.215 + 57SER HG1 803 2.993 -0.761 -0.295 + 57SER C 804 2.811 -0.899 -0.064 + 57SER O 805 2.783 -0.852 0.046 + 58SER N 806 2.889 -1.007 -0.073 + 58SER HN 807 2.920 -1.045 -0.160 + 58SER CA 808 2.932 -1.080 0.045 + 58SER HA 809 2.850 -1.084 0.116 + 58SER CB 810 2.969 -1.227 0.010 + 58SER HB1 811 2.877 -1.277 -0.026 + 58SER HB2 812 3.003 -1.281 0.102 + 58SER OG 813 3.069 -1.236 -0.092 + 58SER HG1 814 3.093 -1.329 -0.093 + 58SER C 815 3.048 -1.015 0.118 + 58SER O 816 3.070 -1.036 0.237 + 59THR N 817 3.124 -0.928 0.048 + 59THR HN 818 3.107 -0.912 -0.049 + 59THR CA 819 3.240 -0.861 0.105 + 59THR HA 820 3.281 -0.920 0.186 + 59THR CB 821 3.350 -0.839 0.001 + 59THR HB 822 3.431 -0.775 0.041 + 59THR OG1 823 3.295 -0.782 -0.118 + 59THR HG1 824 3.366 -0.741 -0.168 + 59THR CG2 825 3.411 -0.975 -0.037 + 59THR HG21 826 3.333 -1.042 -0.082 + 59THR HG22 827 3.451 -1.025 0.054 + 59THR HG23 828 3.493 -0.962 -0.110 + 59THR C 829 3.205 -0.725 0.163 + 59THR O 830 3.271 -0.676 0.254 + 60LEU N 831 3.098 -0.660 0.112 + 60LEU HN 832 3.053 -0.695 0.030 + 60LEU CA 833 3.050 -0.535 0.168 + 60LEU HA 834 3.130 -0.484 0.219 + 60LEU CB 835 2.992 -0.442 0.058 + 60LEU HB1 836 2.942 -0.353 0.104 + 60LEU HB2 837 2.915 -0.498 0.001 + 60LEU CG 838 3.098 -0.388 -0.041 + 60LEU HG 839 3.159 -0.475 -0.077 + 60LEU CD1 840 3.030 -0.326 -0.164 + 60LEU HD11 841 2.968 -0.238 -0.134 + 60LEU HD12 842 2.963 -0.400 -0.213 + 60LEU HD13 843 3.105 -0.292 -0.238 + 60LEU CD2 844 3.191 -0.286 0.026 + 60LEU HD21 845 3.244 -0.331 0.113 + 60LEU HD22 846 3.132 -0.199 0.063 + 60LEU HD23 847 3.267 -0.250 -0.045 + 60LEU C 848 2.942 -0.558 0.271 + 60LEU O 849 2.922 -0.476 0.360 + 61CYS N 850 2.874 -0.675 0.264 + 61CYS HN 851 2.893 -0.741 0.192 + 61CYS CA 852 2.765 -0.710 0.353 + 61CYS HA 853 2.767 -0.647 0.440 + 61CYS CB 854 2.628 -0.690 0.283 + 61CYS HB1 855 2.546 -0.724 0.350 + 61CYS HB2 856 2.621 -0.753 0.191 + 61CYS SG 857 2.603 -0.516 0.238 + 61CYS C 858 2.780 -0.853 0.402 + 61CYS O 859 2.703 -0.942 0.361 + 62PRO N 860 2.875 -0.885 0.489 + 62PRO CD 861 2.985 -0.797 0.531 + 62PRO HD1 862 2.947 -0.698 0.565 + 62PRO HD2 863 3.055 -0.784 0.445 + 62PRO CA 864 2.884 -1.016 0.552 + 62PRO HA 865 2.868 -1.093 0.477 + 62PRO CB 866 3.026 -1.018 0.610 + 62PRO HB1 867 3.096 -1.052 0.529 + 62PRO HB2 868 3.038 -1.086 0.697 + 62PRO CG 869 3.056 -0.872 0.644 + 62PRO HG1 870 3.011 -0.846 0.742 + 62PRO HG2 871 3.165 -0.851 0.647 + 62PRO C 872 2.777 -1.035 0.660 + 62PRO O 873 2.736 -1.147 0.686 + 63ASP N 874 2.740 -0.926 0.730 + 63ASP HN 875 2.781 -0.838 0.711 + 63ASP CA 876 2.642 -0.925 0.836 + 63ASP HA 877 2.570 -1.005 0.818 + 63ASP CB 878 2.708 -0.944 0.976 + 63ASP HB1 879 2.753 -1.045 0.980 + 63ASP HB2 880 2.630 -0.941 1.055 + 63ASP CG 881 2.816 -0.842 1.007 + 63ASP OD1 882 2.935 -0.876 1.005 + 63ASP OD2 883 2.782 -0.720 1.031 + 63ASP C 884 2.563 -0.796 0.828 + 63ASP O 885 2.601 -0.701 0.758 + 64ASN N 886 2.449 -0.792 0.898 + 64ASN HN 887 2.422 -0.871 0.955 + 64ASN CA 888 2.355 -0.681 0.896 + 64ASN HA 889 2.323 -0.668 0.793 + 64ASN CB 890 2.232 -0.714 0.984 + 64ASN HB1 891 2.162 -0.628 0.988 + 64ASN HB2 892 2.265 -0.738 1.087 + 64ASN CG 893 2.153 -0.831 0.927 + 64ASN OD1 894 2.163 -0.867 0.810 + 64ASN ND2 895 2.068 -0.892 1.013 + 64ASN HD21 896 2.017 -0.970 0.979 + 64ASN HD22 897 2.076 -0.874 1.111 + 64ASN C 898 2.412 -0.548 0.941 + 64ASN O 899 2.389 -0.444 0.876 + 65GLU N 900 2.489 -0.544 1.051 + 65GLU HN 901 2.510 -0.629 1.102 + 65GLU CA 902 2.555 -0.424 1.097 + 65GLU HA 903 2.480 -0.346 1.103 + 65GLU CB 904 2.618 -0.439 1.238 + 65GLU HB1 905 2.690 -0.356 1.251 + 65GLU HB2 906 2.678 -0.533 1.245 + 65GLU CG 907 2.519 -0.429 1.356 + 65GLU HG1 908 2.479 -0.530 1.380 + 65GLU HG2 909 2.433 -0.364 1.329 + 65GLU CD 910 2.586 -0.370 1.480 + 65GLU OE1 911 2.639 -0.252 1.461 + 65GLU OE2 912 2.595 -0.430 1.585 + 65GLU C 913 2.662 -0.373 1.004 + 65GLU O 914 2.668 -0.252 0.974 + 66THR N 915 2.751 -0.460 0.956 + 66THR HN 916 2.746 -0.558 0.984 + 66THR CA 917 2.862 -0.424 0.868 + 66THR HA 918 2.915 -0.343 0.916 + 66THR CB 919 2.961 -0.538 0.847 + 66THR HB 920 2.908 -0.627 0.807 + 66THR OG1 921 3.019 -0.571 0.972 + 66THR HG1 922 2.958 -0.640 1.008 + 66THR CG2 923 3.075 -0.498 0.752 + 66THR HG21 924 3.124 -0.404 0.786 + 66THR HG22 925 3.038 -0.483 0.649 + 66THR HG23 926 3.151 -0.579 0.749 + 66THR C 927 2.814 -0.367 0.737 + 66THR O 928 2.866 -0.265 0.689 + 67CYS N 929 2.710 -0.427 0.679 + 67CYS HN 930 2.670 -0.509 0.722 + 67CYS CA 931 2.645 -0.380 0.558 + 67CYS HA 932 2.718 -0.382 0.478 + 67CYS CB 933 2.529 -0.477 0.527 + 67CYS HB1 934 2.452 -0.468 0.606 + 67CYS HB2 935 2.568 -0.581 0.535 + 67CYS SG 936 2.455 -0.458 0.362 + 67CYS C 937 2.590 -0.239 0.568 + 67CYS O 938 2.612 -0.155 0.481 + 68ALA N 939 2.520 -0.206 0.678 + 68ALA HN 940 2.504 -0.274 0.749 + 68ALA CA 941 2.465 -0.073 0.700 + 68ALA HA 942 2.401 -0.049 0.617 + 68ALA CB 943 2.383 -0.074 0.830 + 68ALA HB1 944 2.445 -0.100 0.918 + 68ALA HB2 945 2.303 -0.150 0.820 + 68ALA HB3 946 2.335 0.024 0.847 + 68ALA C 947 2.570 0.037 0.710 + 68ALA O 948 2.552 0.148 0.657 + 69LYS N 949 2.681 0.008 0.779 + 69LYS HN 950 2.689 -0.083 0.820 + 69LYS CA 951 2.797 0.095 0.791 + 69LYS HA 952 2.761 0.191 0.826 + 69LYS CB 953 2.899 0.039 0.894 + 69LYS HB1 954 2.988 0.106 0.897 + 69LYS HB2 955 2.933 -0.061 0.857 + 69LYS CG 956 2.841 0.024 1.036 + 69LYS HG1 957 2.749 -0.038 1.029 + 69LYS HG2 958 2.809 0.124 1.074 + 69LYS CD 959 2.938 -0.042 1.136 + 69LYS HD1 960 2.998 0.034 1.189 + 69LYS HD2 961 3.010 -0.102 1.075 + 69LYS CE 962 2.874 -0.139 1.237 + 69LYS HE1 963 2.951 -0.183 1.304 + 69LYS HE2 964 2.827 -0.222 1.180 + 69LYS NZ 965 2.769 -0.076 1.322 + 69LYS HZ1 966 2.693 -0.037 1.263 + 69LYS HZ2 967 2.805 -0.003 1.386 + 69LYS HZ3 968 2.723 -0.150 1.384 + 69LYS C 969 2.868 0.122 0.659 + 69LYS O 970 2.914 0.234 0.632 + 70ASN N 971 2.880 0.019 0.573 + 70ASN HN 972 2.842 -0.071 0.598 + 70ASN CA 973 2.956 0.024 0.450 + 70ASN HA 974 3.041 0.089 0.462 + 70ASN CB 975 3.002 -0.119 0.410 + 70ASN HB1 976 3.044 -0.119 0.307 + 70ASN HB2 977 2.916 -0.189 0.414 + 70ASN CG 978 3.112 -0.173 0.502 + 70ASN OD1 979 3.163 -0.109 0.595 + 70ASN ND2 980 3.153 -0.298 0.472 + 70ASN HD21 981 3.099 -0.353 0.410 + 70ASN HD22 982 3.232 -0.334 0.523 + 70ASN C 983 2.876 0.077 0.332 + 70ASN O 984 2.934 0.109 0.228 + 71CYS N 985 2.742 0.086 0.343 + 71CYS HN 986 2.697 0.062 0.428 + 71CYS CA 987 2.656 0.108 0.228 + 71CYS HA 988 2.717 0.134 0.142 + 71CYS CB 989 2.575 -0.020 0.190 + 71CYS HB1 990 2.516 -0.002 0.099 + 71CYS HB2 991 2.505 -0.043 0.273 + 71CYS SG 992 2.684 -0.164 0.165 + 71CYS C 993 2.561 0.223 0.248 + 71CYS O 994 2.530 0.270 0.359 + 72CYS N 995 2.511 0.277 0.137 + 72CYS HN 996 2.537 0.242 0.046 + 72CYS CA 997 2.427 0.393 0.137 + 72CYS HA 998 2.374 0.400 0.230 + 72CYS CB 999 2.509 0.522 0.114 + 72CYS HB1 1000 2.574 0.537 0.203 + 72CYS HB2 1001 2.441 0.610 0.108 + 72CYS SG 1002 2.617 0.518 -0.032 + 72CYS C 1003 2.321 0.380 0.030 + 72CYS O 1004 2.333 0.301 -0.063 + 73LEU N 1005 2.213 0.458 0.047 + 73LEU HN 1006 2.206 0.518 0.126 + 73LEU CA 1007 2.108 0.473 -0.051 + 73LEU HA 1008 2.110 0.390 -0.121 + 73LEU CB 1009 1.969 0.484 0.016 + 73LEU HB1 1010 1.891 0.498 -0.062 + 73LEU HB2 1011 1.968 0.574 0.082 + 73LEU CG 1012 1.930 0.362 0.102 + 73LEU HG 1013 2.013 0.340 0.174 + 73LEU CD1 1014 1.805 0.394 0.185 + 73LEU HD11 1015 1.719 0.417 0.119 + 73LEU HD12 1016 1.822 0.482 0.251 + 73LEU HD13 1017 1.777 0.307 0.248 + 73LEU CD2 1018 1.907 0.236 0.016 + 73LEU HD21 1019 1.999 0.209 -0.039 + 73LEU HD22 1020 1.826 0.253 -0.057 + 73LEU HD23 1021 1.878 0.150 0.080 + 73LEU C 1022 2.137 0.600 -0.128 + 73LEU O 1023 2.188 0.697 -0.072 + 74ASP N 1024 2.103 0.602 -0.258 + 74ASP HN 1025 2.062 0.523 -0.302 + 74ASP CA 1026 2.131 0.716 -0.343 + 74ASP HA 1027 2.161 0.800 -0.282 + 74ASP CB 1028 2.248 0.684 -0.442 + 74ASP HB1 1029 2.212 0.631 -0.532 + 74ASP HB2 1030 2.320 0.617 -0.390 + 74ASP CG 1031 2.325 0.810 -0.483 + 74ASP OD1 1032 2.259 0.899 -0.546 + 74ASP OD2 1033 2.445 0.826 -0.456 + 74ASP C 1034 2.000 0.757 -0.410 + 74ASP O 1035 1.897 0.689 -0.401 + 75GLY N 1036 2.001 0.877 -0.471 + 75GLY HN 1037 2.092 0.919 -0.481 + 75GLY CA 1038 1.890 0.943 -0.537 + 75GLY HA1 1039 1.930 1.031 -0.585 + 75GLY HA2 1040 1.818 0.967 -0.461 + 75GLY C 1041 1.818 0.865 -0.644 + 75GLY O 1042 1.864 0.765 -0.696 + 76ALA N 1043 1.698 0.915 -0.679 + 76ALA HN 1044 1.663 0.997 -0.634 + 76ALA CA 1045 1.609 0.850 -0.771 + 76ALA HA 1046 1.658 0.765 -0.817 + 76ALA CB 1047 1.485 0.800 -0.693 + 76ALA HB1 1048 1.439 0.885 -0.637 + 76ALA HB2 1049 1.515 0.723 -0.619 + 76ALA HB3 1050 1.409 0.756 -0.760 + 76ALA C 1051 1.567 0.944 -0.883 + 76ALA O 1052 1.528 1.059 -0.863 + 77ALA N 1053 1.573 0.897 -1.009 + 77ALA HN 1054 1.607 0.805 -1.027 + 77ALA CA 1055 1.521 0.971 -1.121 + 77ALA HA 1056 1.521 1.077 -1.099 + 77ALA CB 1057 1.603 0.949 -1.250 + 77ALA HB1 1058 1.612 0.841 -1.273 + 77ALA HB2 1059 1.704 0.992 -1.236 + 77ALA HB3 1060 1.555 1.001 -1.335 + 77ALA C 1061 1.377 0.928 -1.143 + 77ALA O 1062 1.347 0.835 -1.218 + 78TYR N 1063 1.283 0.997 -1.076 + 78TYR HN 1064 1.312 1.069 -1.014 + 78TYR CA 1065 1.145 0.956 -1.066 + 78TYR HA 1066 1.141 0.860 -1.015 + 78TYR CB 1067 1.064 1.060 -0.985 + 78TYR HB1 1068 0.954 1.046 -0.996 + 78TYR HB2 1069 1.088 1.163 -1.019 + 78TYR CG 1070 1.097 1.048 -0.839 + 78TYR CD1 1071 1.212 1.109 -0.785 + 78TYR HD1 1072 1.280 1.165 -0.847 + 78TYR CE1 1073 1.243 1.094 -0.649 + 78TYR HE1 1074 1.333 1.138 -0.609 + 78TYR CZ 1075 1.157 1.024 -0.565 + 78TYR OH 1076 1.188 1.007 -0.428 + 78TYR HH 1077 1.270 1.057 -0.407 + 78TYR CD2 1078 1.010 0.979 -0.753 + 78TYR HD2 1079 0.921 0.933 -0.792 + 78TYR CE2 1080 1.039 0.968 -0.617 + 78TYR HE2 1081 0.971 0.915 -0.551 + 78TYR C 1082 1.075 0.935 -1.199 + 78TYR O 1083 1.010 0.832 -1.221 + 79ALA N 1084 1.089 1.029 -1.293 + 79ALA HN 1085 1.146 1.109 -1.275 + 79ALA CA 1086 1.014 1.023 -1.416 + 79ALA HA 1087 0.913 0.992 -1.393 + 79ALA CB 1088 1.010 1.164 -1.478 + 79ALA HB1 1089 1.110 1.195 -1.516 + 79ALA HB2 1090 0.978 1.238 -1.403 + 79ALA HB3 1091 0.937 1.166 -1.561 + 79ALA C 1092 1.069 0.924 -1.516 + 79ALA O 1093 0.995 0.849 -1.580 + 80SER N 1094 1.202 0.920 -1.534 + 80SER HN 1095 1.263 0.975 -1.477 + 80SER CA 1096 1.263 0.843 -1.641 + 80SER HA 1097 1.194 0.837 -1.725 + 80SER CB 1098 1.394 0.908 -1.692 + 80SER HB1 1099 1.367 1.003 -1.741 + 80SER HB2 1100 1.444 0.844 -1.768 + 80SER OG 1101 1.483 0.937 -1.584 + 80SER HG1 1102 1.506 0.853 -1.542 + 80SER C 1103 1.295 0.700 -1.604 + 80SER O 1104 1.314 0.617 -1.692 + 81THR N 1105 1.302 0.669 -1.474 + 81THR HN 1106 1.293 0.738 -1.403 + 81THR CA 1107 1.339 0.535 -1.430 + 81THR HA 1108 1.367 0.472 -1.513 + 81THR CB 1109 1.453 0.536 -1.330 + 81THR HB 1110 1.428 0.600 -1.242 + 81THR OG1 1111 1.569 0.591 -1.393 + 81THR HG1 1112 1.598 0.521 -1.451 + 81THR CG2 1113 1.490 0.396 -1.280 + 81THR HG21 1114 1.517 0.329 -1.365 + 81THR HG22 1115 1.407 0.349 -1.224 + 81THR HG23 1116 1.576 0.401 -1.210 + 81THR C 1117 1.221 0.468 -1.365 + 81THR O 1118 1.196 0.351 -1.388 + 82TYR N 1119 1.146 0.543 -1.282 + 82TYR HN 1120 1.166 0.638 -1.263 + 82TYR CA 1121 1.043 0.482 -1.199 + 82TYR HA 1122 1.054 0.375 -1.199 + 82TYR CB 1123 1.057 0.532 -1.052 + 82TYR HB1 1124 0.980 0.484 -0.988 + 82TYR HB2 1125 1.045 0.642 -1.045 + 82TYR CG 1126 1.193 0.492 -1.000 + 82TYR CD1 1127 1.219 0.358 -0.970 + 82TYR HD1 1128 1.139 0.286 -0.981 + 82TYR CE1 1129 1.345 0.316 -0.926 + 82TYR HE1 1130 1.364 0.212 -0.905 + 82TYR CZ 1131 1.448 0.410 -0.911 + 82TYR OH 1132 1.575 0.369 -0.867 + 82TYR HH 1133 1.566 0.276 -0.840 + 82TYR CD2 1134 1.297 0.586 -0.983 + 82TYR HD2 1135 1.278 0.690 -1.005 + 82TYR CE2 1136 1.424 0.545 -0.940 + 82TYR HE2 1137 1.503 0.616 -0.928 + 82TYR C 1138 0.904 0.510 -1.250 + 82TYR O 1139 0.806 0.454 -1.198 + 83GLY N 1140 0.888 0.594 -1.354 + 83GLY HN 1141 0.968 0.638 -1.393 + 83GLY CA 1142 0.758 0.624 -1.415 + 83GLY HA1 1143 0.709 0.530 -1.439 + 83GLY HA2 1144 0.776 0.685 -1.502 + 83GLY C 1145 0.666 0.701 -1.325 + 83GLY O 1146 0.543 0.691 -1.334 + 84VAL N 1147 0.723 0.783 -1.236 + 84VAL HN 1148 0.823 0.788 -1.232 + 84VAL CA 1149 0.650 0.859 -1.138 + 84VAL HA 1150 0.547 0.827 -1.134 + 84VAL CB 1151 0.710 0.845 -0.998 + 84VAL HB 1152 0.819 0.869 -1.002 + 84VAL CG1 1153 0.641 0.938 -0.896 + 84VAL HG11 1154 0.531 0.920 -0.897 + 84VAL HG12 1155 0.660 1.045 -0.919 + 84VAL HG13 1156 0.678 0.918 -0.794 + 84VAL CG2 1157 0.695 0.698 -0.953 + 84VAL HG21 1158 0.748 0.629 -1.022 + 84VAL HG22 1159 0.588 0.668 -0.951 + 84VAL HG23 1160 0.737 0.683 -0.852 + 84VAL C 1161 0.652 1.004 -1.181 + 84VAL O 1162 0.756 1.063 -1.211 + 85THR N 1163 0.533 1.066 -1.187 + 85THR HN 1164 0.449 1.018 -1.160 + 85THR CA 1165 0.521 1.204 -1.230 + 85THR HA 1166 0.611 1.257 -1.206 + 85THR CB 1167 0.489 1.224 -1.379 + 85THR HB 1168 0.458 1.329 -1.398 + 85THR OG1 1169 0.386 1.139 -1.425 + 85THR HG1 1170 0.409 1.051 -1.392 + 85THR CG2 1171 0.614 1.197 -1.465 + 85THR HG21 1172 0.646 1.091 -1.456 + 85THR HG22 1173 0.698 1.262 -1.434 + 85THR HG23 1174 0.591 1.216 -1.572 + 85THR C 1175 0.411 1.269 -1.150 + 85THR O 1176 0.318 1.204 -1.103 + 86THR N 1177 0.421 1.401 -1.131 + 86THR HN 1178 0.496 1.454 -1.168 + 86THR CA 1179 0.321 1.478 -1.059 + 86THR HA 1180 0.230 1.420 -1.052 + 86THR CB 1181 0.359 1.525 -0.919 + 86THR HB 1182 0.279 1.588 -0.874 + 86THR OG1 1183 0.481 1.600 -0.915 + 86THR HG1 1184 0.485 1.629 -0.822 + 86THR CG2 1185 0.375 1.402 -0.827 + 86THR HG21 1186 0.453 1.332 -0.865 + 86THR HG22 1187 0.279 1.347 -0.822 + 86THR HG23 1188 0.402 1.433 -0.724 + 86THR C 1189 0.288 1.600 -1.142 + 86THR O 1190 0.360 1.638 -1.234 + 87SER N 1191 0.174 1.663 -1.109 + 87SER HN 1192 0.117 1.625 -1.036 + 87SER CA 1193 0.130 1.785 -1.175 + 87SER HA 1194 0.211 1.855 -1.177 + 87SER CB 1195 0.074 1.762 -1.318 + 87SER HB1 1196 -0.013 1.693 -1.316 + 87SER HB2 1197 0.153 1.714 -1.379 + 87SER OG 1198 0.037 1.885 -1.383 + 87SER HG1 1199 -0.032 1.927 -1.330 + 87SER C 1200 0.020 1.842 -1.089 + 87SER O 1201 -0.095 1.795 -1.092 + 88GLY N 1202 0.049 1.945 -1.009 + 88GLY HN 1203 0.142 1.985 -1.012 + 88GLY CA 1204 -0.045 2.001 -0.913 + 88GLY HA1 1205 -0.135 2.028 -0.967 + 88GLY HA2 1206 0.002 2.087 -0.867 + 88GLY C 1207 -0.083 1.907 -0.801 + 88GLY O 1208 -0.000 1.865 -0.721 + 89ASN N 1209 -0.212 1.870 -0.795 + 89ASN HN 1210 -0.278 1.897 -0.865 + 89ASN CA 1211 -0.267 1.782 -0.693 + 89ASN HA 1212 -0.199 1.778 -0.609 + 89ASN CB 1213 -0.404 1.836 -0.641 + 89ASN HB1 1214 -0.386 1.935 -0.595 + 89ASN HB2 1215 -0.442 1.767 -0.563 + 89ASN CG 1216 -0.510 1.853 -0.751 + 89ASN OD1 1217 -0.484 1.845 -0.871 + 89ASN ND2 1218 -0.635 1.882 -0.709 + 89ASN HD21 1219 -0.707 1.879 -0.778 + 89ASN HD22 1220 -0.655 1.893 -0.612 + 89ASN C 1221 -0.282 1.640 -0.746 + 89ASN O 1222 -0.355 1.560 -0.691 + 90SER N 1223 -0.214 1.609 -0.859 + 90SER HN 1224 -0.156 1.678 -0.902 + 90SER CA 1225 -0.223 1.481 -0.928 + 90SER HA 1226 -0.293 1.417 -0.876 + 90SER CB 1227 -0.269 1.498 -1.075 + 90SER HB1 1228 -0.194 1.557 -1.132 + 90SER HB2 1229 -0.364 1.557 -1.074 + 90SER OG 1230 -0.296 1.375 -1.142 + 90SER HG1 1231 -0.213 1.325 -1.148 + 90SER C 1232 -0.089 1.410 -0.927 + 90SER O 1233 0.016 1.473 -0.942 + 91LEU N 1234 -0.094 1.277 -0.912 + 91LEU HN 1235 -0.183 1.231 -0.900 + 91LEU CA 1236 0.019 1.186 -0.910 + 91LEU HA 1237 0.108 1.235 -0.946 + 91LEU CB 1238 0.040 1.129 -0.767 + 91LEU HB1 1239 -0.060 1.095 -0.731 + 91LEU HB2 1240 0.072 1.212 -0.701 + 91LEU CG 1241 0.138 1.011 -0.752 + 91LEU HG 1242 0.109 0.929 -0.823 + 91LEU CD1 1243 0.283 1.050 -0.784 + 91LEU HD11 1244 0.320 1.126 -0.711 + 91LEU HD12 1245 0.292 1.091 -0.886 + 91LEU HD13 1246 0.348 0.961 -0.778 + 91LEU CD2 1247 0.129 0.951 -0.611 + 91LEU HD21 1248 0.026 0.915 -0.591 + 91LEU HD22 1249 0.156 1.027 -0.535 + 91LEU HD23 1250 0.198 0.864 -0.601 + 91LEU C 1251 -0.013 1.072 -1.005 + 91LEU O 1252 -0.120 1.011 -0.996 + 92SER N 1253 0.077 1.041 -1.099 + 92SER HN 1254 0.164 1.090 -1.106 + 92SER CA 1255 0.060 0.928 -1.191 + 92SER HA 1256 -0.029 0.872 -1.165 + 92SER CB 1257 0.052 0.969 -1.340 + 92SER HB1 1258 0.046 0.877 -1.404 + 92SER HB2 1259 0.144 1.025 -1.368 + 92SER OG 1260 -0.063 1.050 -1.367 + 92SER HG1 1261 -0.141 0.997 -1.344 + 92SER C 1262 0.178 0.836 -1.172 + 92SER O 1263 0.291 0.880 -1.157 + 93ILE N 1264 0.150 0.703 -1.170 + 93ILE HN 1265 0.057 0.669 -1.182 + 93ILE CA 1266 0.252 0.600 -1.158 + 93ILE HA 1267 0.351 0.643 -1.167 + 93ILE CB 1268 0.243 0.520 -1.027 + 93ILE HB 1269 0.150 0.457 -1.028 + 93ILE CG2 1270 0.365 0.424 -1.018 + 93ILE HG21 1271 0.460 0.482 -1.020 + 93ILE HG22 1272 0.367 0.352 -1.102 + 93ILE HG23 1273 0.362 0.365 -0.924 + 93ILE CG1 1274 0.232 0.612 -0.902 + 93ILE HG11 1275 0.147 0.683 -0.916 + 93ILE HG12 1276 0.325 0.671 -0.892 + 93ILE CD 1277 0.204 0.535 -0.772 + 93ILE HD1 1278 0.290 0.470 -0.744 + 93ILE HD2 1279 0.115 0.470 -0.783 + 93ILE HD3 1280 0.185 0.605 -0.688 + 93ILE C 1281 0.232 0.506 -1.276 + 93ILE O 1282 0.123 0.448 -1.290 + 94ASP N 1283 0.333 0.488 -1.362 + 94ASP HN 1284 0.419 0.539 -1.351 + 94ASP CA 1285 0.328 0.398 -1.475 + 94ASP HA 1286 0.224 0.383 -1.504 + 94ASP CB 1287 0.406 0.449 -1.600 + 94ASP HB1 1288 0.412 0.368 -1.676 + 94ASP HB2 1289 0.508 0.478 -1.570 + 94ASP CG 1290 0.340 0.566 -1.673 + 94ASP OD1 1291 0.232 0.616 -1.630 + 94ASP OD2 1292 0.395 0.602 -1.780 + 94ASP C 1293 0.382 0.260 -1.435 + 94ASP O 1294 0.479 0.248 -1.362 + 95PHE N 1295 0.313 0.152 -1.479 + 95PHE HN 1296 0.234 0.164 -1.540 + 95PHE CA 1297 0.341 0.016 -1.437 + 95PHE HA 1298 0.337 0.015 -1.328 + 95PHE CB 1299 0.229 -0.075 -1.493 + 95PHE HB1 1300 0.231 -0.069 -1.604 + 95PHE HB2 1301 0.130 -0.039 -1.458 + 95PHE CG 1302 0.240 -0.220 -1.452 + 95PHE CD1 1303 0.259 -0.256 -1.318 + 95PHE HD1 1304 0.270 -0.181 -1.242 + 95PHE CE1 1305 0.265 -0.391 -1.281 + 95PHE HE1 1306 0.282 -0.420 -1.178 + 95PHE CZ 1307 0.249 -0.491 -1.378 + 95PHE HZ 1308 0.254 -0.595 -1.350 + 95PHE CD2 1309 0.224 -0.321 -1.548 + 95PHE HD2 1310 0.209 -0.294 -1.652 + 95PHE CE2 1311 0.228 -0.456 -1.512 + 95PHE HE2 1312 0.214 -0.533 -1.586 + 95PHE C 1313 0.479 -0.038 -1.472 + 95PHE O 1314 0.549 -0.093 -1.388 + 96VAL N 1315 0.523 -0.020 -1.599 + 96VAL HN 1316 0.467 0.029 -1.665 + 96VAL CA 1317 0.652 -0.068 -1.643 + 96VAL HA 1318 0.710 -0.100 -1.558 + 96VAL CB 1319 0.645 -0.187 -1.739 + 96VAL HB 1320 0.584 -0.158 -1.828 + 96VAL CG1 1321 0.786 -0.230 -1.786 + 96VAL HG11 1322 0.850 -0.251 -1.698 + 96VAL HG12 1323 0.834 -0.153 -1.849 + 96VAL HG13 1324 0.778 -0.324 -1.845 + 96VAL CG2 1325 0.577 -0.306 -1.668 + 96VAL HG21 1326 0.473 -0.280 -1.639 + 96VAL HG22 1327 0.632 -0.333 -1.576 + 96VAL HG23 1328 0.573 -0.395 -1.734 + 96VAL C 1329 0.726 0.049 -1.702 + 96VAL O 1330 0.673 0.132 -1.779 + 97THR N 1331 0.852 0.066 -1.664 + 97THR HN 1332 0.892 0.000 -1.599 + 97THR CA 1333 0.937 0.169 -1.718 + 97THR HA 1334 0.892 0.211 -1.807 + 97THR CB 1335 0.966 0.282 -1.620 + 97THR HB 1336 1.021 0.242 -1.532 + 97THR OG1 1337 0.846 0.342 -1.573 + 97THR HG1 1338 0.773 0.307 -1.624 + 97THR CG2 1339 1.045 0.398 -1.683 + 97THR HG21 1340 0.989 0.441 -1.769 + 97THR HG22 1341 1.146 0.366 -1.716 + 97THR HG23 1342 1.058 0.478 -1.607 + 97THR C 1343 1.064 0.100 -1.760 + 97THR O 1344 1.114 0.012 -1.694 + 98GLN N 1345 1.116 0.138 -1.880 + 98GLN HN 1346 1.076 0.211 -1.933 + 98GLN CA 1347 1.241 0.087 -1.930 + 98GLN HA 1348 1.284 0.015 -1.861 + 98GLN CB 1349 1.226 0.022 -2.070 + 98GLN HB1 1350 1.327 0.005 -2.115 + 98GLN HB2 1351 1.173 0.094 -2.136 + 98GLN CG 1352 1.148 -0.112 -2.071 + 98GLN HG1 1353 1.118 -0.134 -2.175 + 98GLN HG2 1354 1.057 -0.104 -2.008 + 98GLN CD 1355 1.231 -0.231 -2.020 + 98GLN OE1 1356 1.347 -0.219 -1.978 + 98GLN NE2 1357 1.173 -0.352 -2.026 + 98GLN HE21 1358 1.224 -0.428 -1.986 + 98GLN HE22 1359 1.077 -0.362 -2.052 + 98GLN C 1360 1.336 0.203 -1.939 + 98GLN O 1361 1.301 0.313 -1.983 + 99SER N 1362 1.459 0.183 -1.892 + 99SER HN 1363 1.484 0.092 -1.857 + 99SER CA 1364 1.563 0.284 -1.892 + 99SER HA 1365 1.553 0.345 -1.980 + 99SER CB 1366 1.558 0.375 -1.766 + 99SER HB1 1367 1.463 0.433 -1.769 + 99SER HB2 1368 1.642 0.448 -1.768 + 99SER OG 1369 1.563 0.301 -1.644 + 99SER HG1 1370 1.486 0.242 -1.642 + 99SER C 1371 1.693 0.209 -1.908 + 99SER O 1372 1.708 0.134 -2.003 + 100ALA N 1373 1.789 0.221 -1.814 + 100ALA HN 1374 1.774 0.279 -1.735 + 100ALA CA 1375 1.905 0.134 -1.812 + 100ALA HA 1376 1.945 0.122 -1.912 + 100ALA CB 1377 2.013 0.192 -1.718 + 100ALA HB1 1378 1.975 0.199 -1.614 + 100ALA HB2 1379 2.044 0.293 -1.752 + 100ALA HB3 1380 2.103 0.126 -1.717 + 100ALA C 1381 1.868 -0.006 -1.762 + 100ALA O 1382 1.939 -0.103 -1.783 + 101GLN N 1383 1.752 -0.014 -1.695 + 101GLN HN 1384 1.698 0.068 -1.677 + 101GLN CA 1385 1.693 -0.137 -1.652 + 101GLN HA 1386 1.714 -0.212 -1.727 + 101GLN CB 1387 1.750 -0.188 -1.516 + 101GLN HB1 1388 1.847 -0.236 -1.540 + 101GLN HB2 1389 1.683 -0.266 -1.474 + 101GLN CG 1390 1.779 -0.081 -1.406 + 101GLN HG1 1391 1.868 -0.022 -1.437 + 101GLN HG2 1392 1.803 -0.130 -1.310 + 101GLN CD 1393 1.668 0.021 -1.381 + 101GLN OE1 1394 1.690 0.141 -1.390 + 101GLN NE2 1395 1.546 -0.027 -1.344 + 101GLN HE21 1396 1.473 0.038 -1.331 + 101GLN HE22 1397 1.529 -0.125 -1.338 + 101GLN C 1398 1.542 -0.126 -1.652 + 101GLN O 1399 1.486 -0.014 -1.656 + 102LYS N 1400 1.473 -0.240 -1.654 + 102LYS HN 1401 1.522 -0.327 -1.666 + 102LYS CA 1402 1.332 -0.252 -1.627 + 102LYS HA 1403 1.282 -0.178 -1.687 + 102LYS CB 1404 1.279 -0.391 -1.668 + 102LYS HB1 1405 1.335 -0.469 -1.611 + 102LYS HB2 1406 1.303 -0.405 -1.776 + 102LYS CG 1407 1.128 -0.414 -1.647 + 102LYS HG1 1408 1.070 -0.335 -1.698 + 102LYS HG2 1409 1.105 -0.410 -1.538 + 102LYS CD 1410 1.085 -0.552 -1.699 + 102LYS HD1 1411 1.158 -0.627 -1.661 + 102LYS HD2 1412 1.091 -0.551 -1.810 + 102LYS CE 1413 0.944 -0.593 -1.656 + 102LYS HE1 1414 0.865 -0.532 -1.705 + 102LYS HE2 1415 0.933 -0.583 -1.546 + 102LYS NZ 1416 0.922 -0.735 -1.690 + 102LYS HZ1 1417 0.998 -0.791 -1.646 + 102LYS HZ2 1418 0.914 -0.753 -1.791 + 102LYS HZ3 1419 0.835 -0.770 -1.639 + 102LYS C 1420 1.300 -0.221 -1.481 + 102LYS O 1421 1.368 -0.264 -1.390 + 103ASN N 1422 1.192 -0.143 -1.462 + 103ASN HN 1423 1.143 -0.106 -1.541 + 103ASN CA 1424 1.136 -0.112 -1.334 + 103ASN HA 1425 1.184 -0.168 -1.255 + 103ASN CB 1426 1.146 0.041 -1.308 + 103ASN HB1 1427 1.109 0.096 -1.396 + 103ASN HB2 1428 1.253 0.068 -1.292 + 103ASN CG 1429 1.069 0.083 -1.183 + 103ASN OD1 1430 1.118 0.057 -1.072 + 103ASN ND2 1431 0.952 0.147 -1.199 + 103ASN HD21 1432 0.895 0.164 -1.118 + 103ASN HD22 1433 0.916 0.168 -1.290 + 103ASN C 1434 0.992 -0.157 -1.340 + 103ASN O 1435 0.929 -0.147 -1.446 + 104VAL N 1436 0.938 -0.206 -1.227 + 104VAL HN 1437 0.990 -0.216 -1.143 + 104VAL CA 1438 0.798 -0.239 -1.214 + 104VAL HA 1439 0.744 -0.208 -1.302 + 104VAL CB 1440 0.775 -0.388 -1.194 + 104VAL HB 1441 0.825 -0.424 -1.101 + 104VAL CG1 1442 0.624 -0.418 -1.184 + 104VAL HG11 1443 0.569 -0.379 -1.273 + 104VAL HG12 1444 0.579 -0.374 -1.093 + 104VAL HG13 1445 0.607 -0.528 -1.180 + 104VAL CG2 1446 0.835 -0.462 -1.314 + 104VAL HG21 1447 0.945 -0.449 -1.321 + 104VAL HG22 1448 0.788 -0.428 -1.409 + 104VAL HG23 1449 0.816 -0.571 -1.302 + 104VAL C 1450 0.744 -0.159 -1.097 + 104VAL O 1451 0.794 -0.167 -0.985 + 105GLY N 1452 0.642 -0.075 -1.124 + 105GLY HN 1453 0.608 -0.072 -1.218 + 105GLY CA 1454 0.573 0.009 -1.026 + 105GLY HA1 1455 0.520 -0.058 -0.961 + 105GLY HA2 1456 0.508 0.075 -1.082 + 105GLY C 1457 0.659 0.098 -0.938 + 105GLY O 1458 0.773 0.130 -0.964 + 106ALA N 1459 0.596 0.144 -0.827 + 106ALA HN 1460 0.504 0.116 -0.805 + 106ALA CA 1461 0.663 0.225 -0.729 + 106ALA HA 1462 0.761 0.184 -0.710 + 106ALA CB 1463 0.675 0.373 -0.773 + 106ALA HB1 1464 0.575 0.417 -0.791 + 106ALA HB2 1465 0.733 0.380 -0.867 + 106ALA HB3 1466 0.727 0.434 -0.695 + 106ALA C 1467 0.584 0.218 -0.601 + 106ALA O 1468 0.465 0.185 -0.602 + 107ARG N 1469 0.648 0.250 -0.488 + 107ARG HN 1470 0.746 0.271 -0.488 + 107ARG CA 1471 0.581 0.270 -0.362 + 107ARG HA 1472 0.475 0.279 -0.377 + 107ARG CB 1473 0.610 0.156 -0.262 + 107ARG HB1 1474 0.719 0.145 -0.247 + 107ARG HB2 1475 0.574 0.062 -0.309 + 107ARG CG 1476 0.540 0.173 -0.125 + 107ARG HG1 1477 0.433 0.201 -0.144 + 107ARG HG2 1478 0.586 0.256 -0.068 + 107ARG CD 1479 0.538 0.045 -0.039 + 107ARG HD1 1480 0.483 -0.035 -0.094 + 107ARG HD2 1481 0.485 0.066 0.057 + 107ARG NE 1482 0.678 0.007 -0.007 + 107ARG HE 1483 0.732 0.072 0.049 + 107ARG CZ 1484 0.729 -0.117 -0.007 + 107ARG NH1 1485 0.658 -0.220 -0.060 + 107ARG HH11 1486 0.575 -0.202 -0.107 + 107ARG HH12 1487 0.706 -0.308 -0.064 + 107ARG NH2 1488 0.844 -0.143 0.036 + 107ARG HH21 1489 0.910 -0.067 0.057 + 107ARG HH22 1490 0.880 -0.236 0.025 + 107ARG C 1491 0.633 0.403 -0.311 + 107ARG O 1492 0.751 0.427 -0.302 + 108LEU N 1493 0.537 0.496 -0.286 + 108LEU HN 1494 0.440 0.474 -0.293 + 108LEU CA 1495 0.566 0.635 -0.262 + 108LEU HA 1496 0.673 0.650 -0.253 + 108LEU CB 1497 0.507 0.724 -0.374 + 108LEU HB1 1498 0.523 0.831 -0.351 + 108LEU HB2 1499 0.397 0.705 -0.377 + 108LEU CG 1500 0.562 0.695 -0.515 + 108LEU HG 1501 0.561 0.585 -0.533 + 108LEU CD1 1502 0.471 0.757 -0.622 + 108LEU HD11 1503 0.469 0.868 -0.611 + 108LEU HD12 1504 0.368 0.718 -0.611 + 108LEU HD13 1505 0.507 0.732 -0.723 + 108LEU CD2 1506 0.705 0.747 -0.531 + 108LEU HD21 1507 0.771 0.698 -0.457 + 108LEU HD22 1508 0.710 0.856 -0.516 + 108LEU HD23 1509 0.744 0.723 -0.633 + 108LEU C 1510 0.503 0.677 -0.131 + 108LEU O 1511 0.393 0.633 -0.097 + 109TYR N 1512 0.570 0.765 -0.056 + 109TYR HN 1513 0.661 0.796 -0.085 + 109TYR CA 1514 0.520 0.816 0.070 + 109TYR HA 1515 0.425 0.771 0.094 + 109TYR CB 1516 0.621 0.794 0.186 + 109TYR HB1 1517 0.577 0.822 0.284 + 109TYR HB2 1518 0.712 0.854 0.169 + 109TYR CG 1519 0.660 0.649 0.192 + 109TYR CD1 1520 0.562 0.552 0.214 + 109TYR HD1 1521 0.460 0.584 0.229 + 109TYR CE1 1522 0.594 0.416 0.208 + 109TYR HE1 1523 0.517 0.341 0.222 + 109TYR CZ 1524 0.726 0.376 0.183 + 109TYR OH 1525 0.759 0.240 0.166 + 109TYR HH 1526 0.857 0.230 0.167 + 109TYR CD2 1527 0.793 0.609 0.173 + 109TYR HD2 1528 0.871 0.682 0.159 + 109TYR CE2 1529 0.826 0.472 0.169 + 109TYR HE2 1530 0.928 0.442 0.152 + 109TYR C 1531 0.499 0.965 0.056 + 109TYR O 1532 0.579 1.034 -0.006 + 110LEU N 1533 0.389 1.018 0.113 + 110LEU HN 1534 0.324 0.959 0.161 + 110LEU CA 1535 0.372 1.163 0.120 + 110LEU HA 1536 0.403 1.204 0.025 + 110LEU CB 1537 0.224 1.205 0.143 + 110LEU HB1 1538 0.195 1.174 0.246 + 110LEU HB2 1539 0.161 1.148 0.072 + 110LEU CG 1540 0.195 1.356 0.125 + 110LEU HG 1541 0.268 1.415 0.185 + 110LEU CD1 1542 0.206 1.400 -0.021 + 110LEU HD11 1543 0.132 1.345 -0.083 + 110LEU HD12 1544 0.307 1.379 -0.062 + 110LEU HD13 1545 0.186 1.509 -0.031 + 110LEU CD2 1546 0.056 1.391 0.180 + 110LEU HD21 1547 0.049 1.364 0.287 + 110LEU HD22 1548 -0.023 1.337 0.124 + 110LEU HD23 1549 0.037 1.500 0.170 + 110LEU C 1550 0.461 1.224 0.227 + 110LEU O 1551 0.474 1.176 0.339 + 111MET N 1552 0.524 1.338 0.194 + 111MET HN 1553 0.516 1.375 0.101 + 111MET CA 1554 0.615 1.407 0.281 + 111MET HA 1555 0.632 1.348 0.370 + 111MET CB 1556 0.751 1.432 0.214 + 111MET HB1 1557 0.817 1.480 0.289 + 111MET HB2 1558 0.740 1.501 0.128 + 111MET CG 1559 0.823 1.306 0.165 + 111MET HG1 1560 0.773 1.270 0.072 + 111MET HG2 1561 0.814 1.224 0.240 + 111MET SD 1562 0.999 1.339 0.131 + 111MET CE 1563 1.060 1.299 0.297 + 111MET HE1 1564 1.035 1.194 0.324 + 111MET HE2 1565 1.015 1.366 0.373 + 111MET HE3 1566 1.170 1.309 0.301 + 111MET C 1567 0.561 1.540 0.327 + 111MET O 1568 0.479 1.605 0.259 + 112ALA N 1569 0.604 1.585 0.445 + 112ALA HN 1570 0.669 1.529 0.498 + 112ALA CA 1571 0.569 1.715 0.498 + 112ALA HA 1572 0.481 1.753 0.448 + 112ALA CB 1573 0.542 1.703 0.649 + 112ALA HB1 1574 0.628 1.659 0.703 + 112ALA HB2 1575 0.454 1.638 0.667 + 112ALA HB3 1576 0.519 1.802 0.693 + 112ALA C 1577 0.683 1.814 0.481 + 112ALA O 1578 0.664 1.935 0.493 + 113SER N 1579 0.803 1.763 0.450 + 113SER HN 1580 0.817 1.664 0.440 + 113SER CA 1581 0.921 1.842 0.422 + 113SER HA 1582 0.895 1.918 0.351 + 113SER CB 1583 0.989 1.902 0.549 + 113SER HB1 1584 0.914 1.958 0.607 + 113SER HB2 1585 1.066 1.976 0.515 + 113SER OG 1586 1.054 1.805 0.632 + 113SER HG1 1587 0.986 1.757 0.683 + 113SER C 1588 1.015 1.745 0.355 + 113SER O 1589 0.987 1.626 0.352 + 114ASP N 1590 1.130 1.791 0.304 + 114ASP HN 1591 1.151 1.888 0.304 + 114ASP CA 1592 1.225 1.704 0.237 + 114ASP HA 1593 1.172 1.648 0.160 + 114ASP CB 1594 1.340 1.787 0.175 + 114ASP HB1 1595 1.422 1.721 0.141 + 114ASP HB2 1596 1.379 1.858 0.250 + 114ASP CG 1597 1.299 1.865 0.052 + 114ASP OD1 1598 1.197 1.834 -0.013 + 114ASP OD2 1599 1.386 1.949 0.014 + 114ASP C 1600 1.291 1.600 0.328 + 114ASP O 1601 1.356 1.508 0.281 + 115THR N 1602 1.281 1.617 0.462 + 115THR HN 1603 1.235 1.698 0.498 + 115THR CA 1604 1.340 1.523 0.556 + 115THR HA 1605 1.386 1.441 0.502 + 115THR CB 1606 1.450 1.585 0.644 + 115THR HB 1607 1.487 1.514 0.721 + 115THR OG1 1608 1.412 1.706 0.708 + 115THR HG1 1609 1.324 1.693 0.745 + 115THR CG2 1610 1.569 1.619 0.552 + 115THR HG21 1611 1.538 1.693 0.476 + 115THR HG22 1612 1.605 1.527 0.501 + 115THR HG23 1613 1.651 1.663 0.612 + 115THR C 1614 1.240 1.454 0.647 + 115THR O 1615 1.281 1.381 0.735 + 116THR N 1616 1.107 1.475 0.628 + 116THR HN 1617 1.074 1.531 0.553 + 116THR CA 1618 1.007 1.416 0.717 + 116THR HA 1619 1.046 1.324 0.758 + 116THR CB 1620 0.960 1.506 0.834 + 116THR HB 1621 0.885 1.450 0.896 + 116THR OG1 1622 0.901 1.628 0.789 + 116THR HG1 1623 0.818 1.600 0.748 + 116THR CG2 1624 1.077 1.542 0.926 + 116THR HG21 1625 1.151 1.606 0.872 + 116THR HG22 1626 1.128 1.450 0.961 + 116THR HG23 1627 1.040 1.598 1.014 + 116THR C 1628 0.881 1.378 0.643 + 116THR O 1629 0.832 1.452 0.556 + 117TYR N 1630 0.819 1.265 0.680 + 117TYR HN 1631 0.859 1.206 0.751 + 117TYR CA 1632 0.689 1.224 0.632 + 117TYR HA 1633 0.691 1.233 0.525 + 117TYR CB 1634 0.654 1.077 0.667 + 117TYR HB1 1635 0.555 1.048 0.626 + 117TYR HB2 1636 0.652 1.064 0.777 + 117TYR CG 1637 0.754 0.983 0.606 + 117TYR CD1 1638 0.778 0.980 0.468 + 117TYR HD1 1639 0.726 1.049 0.402 + 117TYR CE1 1640 0.868 0.887 0.414 + 117TYR HE1 1641 0.887 0.885 0.308 + 117TYR CZ 1642 0.932 0.795 0.497 + 117TYR OH 1643 1.020 0.700 0.442 + 117TYR HH 1644 1.042 0.635 0.511 + 117TYR CD2 1645 0.819 0.890 0.688 + 117TYR HD2 1646 0.798 0.888 0.794 + 117TYR CE2 1647 0.908 0.797 0.634 + 117TYR HE2 1648 0.956 0.724 0.699 + 117TYR C 1649 0.575 1.312 0.679 + 117TYR O 1650 0.585 1.387 0.777 + 118GLN N 1651 0.462 1.309 0.606 + 118GLN HN 1652 0.456 1.250 0.525 + 118GLN CA 1653 0.340 1.372 0.649 + 118GLN HA 1654 0.362 1.453 0.717 + 118GLN CB 1655 0.261 1.427 0.527 + 118GLN HB1 1656 0.237 1.342 0.459 + 118GLN HB2 1657 0.329 1.495 0.472 + 118GLN CG 1658 0.131 1.505 0.561 + 118GLN HG1 1659 0.058 1.438 0.610 + 118GLN HG2 1660 0.086 1.542 0.467 + 118GLN CD 1661 0.160 1.625 0.650 + 118GLN OE1 1662 0.211 1.728 0.603 + 118GLN NE2 1663 0.129 1.615 0.780 + 118GLN HE21 1664 0.083 1.533 0.814 + 118GLN HE22 1665 0.163 1.690 0.838 + 118GLN C 1666 0.254 1.271 0.724 + 118GLN O 1667 0.209 1.172 0.669 + 119GLU N 1668 0.229 1.300 0.853 + 119GLU HN 1669 0.269 1.380 0.896 + 119GLU CA 1670 0.147 1.217 0.939 + 119GLU HA 1671 0.153 1.113 0.907 + 119GLU CB 1672 0.191 1.229 1.087 + 119GLU HB1 1673 0.126 1.164 1.151 + 119GLU HB2 1674 0.178 1.334 1.120 + 119GLU CG 1675 0.338 1.188 1.112 + 119GLU HG1 1676 0.368 1.213 1.216 + 119GLU HG2 1677 0.407 1.237 1.041 + 119GLU CD 1678 0.359 1.037 1.099 + 119GLU OE1 1679 0.257 0.964 1.093 + 119GLU OE2 1680 0.477 0.998 1.100 + 119GLU C 1681 0.004 1.262 0.932 + 119GLU O 1682 -0.025 1.382 0.920 + 120PHE N 1683 -0.090 1.167 0.942 + 120PHE HN 1684 -0.062 1.070 0.941 + 120PHE CA 1685 -0.232 1.192 0.943 + 120PHE HA 1686 -0.251 1.298 0.957 + 120PHE CB 1687 -0.302 1.142 0.814 + 120PHE HB1 1688 -0.412 1.148 0.823 + 120PHE HB2 1689 -0.274 1.036 0.796 + 120PHE CG 1690 -0.260 1.222 0.694 + 120PHE CD1 1691 -0.140 1.193 0.625 + 120PHE HD1 1692 -0.074 1.116 0.663 + 120PHE CE1 1693 -0.109 1.259 0.506 + 120PHE HE1 1694 -0.018 1.233 0.454 + 120PHE CZ 1695 -0.196 1.357 0.455 + 120PHE HZ 1696 -0.172 1.408 0.363 + 120PHE CD2 1697 -0.346 1.320 0.641 + 120PHE HD2 1698 -0.439 1.340 0.692 + 120PHE CE2 1699 -0.314 1.388 0.523 + 120PHE HE2 1700 -0.382 1.462 0.483 + 120PHE C 1701 -0.294 1.120 1.060 + 120PHE O 1702 -0.275 1.002 1.080 + 121THR N 1703 -0.374 1.192 1.141 + 121THR HN 1704 -0.384 1.290 1.130 + 121THR CA 1705 -0.452 1.130 1.247 + 121THR HA 1706 -0.413 1.032 1.272 + 121THR CB 1707 -0.455 1.214 1.374 + 121THR HB 1708 -0.495 1.315 1.352 + 121THR OG1 1709 -0.322 1.227 1.423 + 121THR HG1 1710 -0.296 1.135 1.442 + 121THR CG2 1711 -0.539 1.148 1.484 + 121THR HG21 1712 -0.500 1.046 1.508 + 121THR HG22 1713 -0.646 1.139 1.455 + 121THR HG23 1714 -0.534 1.209 1.577 + 121THR C 1715 -0.591 1.110 1.194 + 121THR O 1716 -0.667 1.207 1.175 + 122LEU N 1717 -0.627 0.986 1.160 + 122LEU HN 1718 -0.565 0.909 1.177 + 122LEU CA 1719 -0.749 0.957 1.087 + 122LEU HA 1720 -0.762 1.032 1.010 + 122LEU CB 1721 -0.738 0.818 1.018 + 122LEU HB1 1722 -0.835 0.793 0.968 + 122LEU HB2 1723 -0.719 0.741 1.095 + 122LEU CG 1724 -0.628 0.807 0.910 + 122LEU HG 1725 -0.530 0.836 0.955 + 122LEU CD1 1726 -0.615 0.661 0.863 + 122LEU HD11 1727 -0.709 0.627 0.817 + 122LEU HD12 1728 -0.590 0.594 0.948 + 122LEU HD13 1729 -0.533 0.652 0.788 + 122LEU CD2 1730 -0.655 0.899 0.790 + 122LEU HD21 1731 -0.655 1.005 0.820 + 122LEU HD22 1732 -0.753 0.874 0.744 + 122LEU HD23 1733 -0.576 0.884 0.713 + 122LEU C 1734 -0.874 0.961 1.172 + 122LEU O 1735 -0.983 0.991 1.122 + 123LEU N 1736 -0.864 0.936 1.303 + 123LEU HN 1737 -0.775 0.919 1.345 + 123LEU CA 1738 -0.981 0.925 1.389 + 123LEU HA 1739 -1.048 0.855 1.339 + 123LEU CB 1740 -0.946 0.867 1.528 + 123LEU HB1 1741 -0.880 0.940 1.580 + 123LEU HB2 1742 -0.887 0.775 1.513 + 123LEU CG 1743 -1.067 0.834 1.618 + 123LEU HG 1744 -1.134 0.923 1.623 + 123LEU CD1 1745 -1.147 0.715 1.562 + 123LEU HD11 1746 -1.082 0.626 1.551 + 123LEU HD12 1747 -1.189 0.739 1.462 + 123LEU HD13 1748 -1.231 0.689 1.629 + 123LEU CD2 1749 -1.023 0.803 1.762 + 123LEU HD21 1750 -0.963 0.888 1.802 + 123LEU HD22 1751 -0.959 0.712 1.764 + 123LEU HD23 1752 -1.111 0.787 1.827 + 123LEU C 1753 -1.059 1.055 1.405 + 123LEU O 1754 -1.006 1.157 1.452 + 124GLY N 1755 -1.188 1.056 1.367 + 124GLY HN 1756 -1.230 0.974 1.325 + 124GLY CA 1757 -1.274 1.174 1.373 + 124GLY HA1 1758 -1.245 1.236 1.457 + 124GLY HA2 1759 -1.376 1.140 1.378 + 124GLY C 1760 -1.263 1.258 1.249 + 124GLY O 1761 -1.309 1.373 1.245 + 125ASN N 1762 -1.203 1.204 1.143 + 125ASN HN 1763 -1.173 1.108 1.147 + 125ASN CA 1764 -1.172 1.274 1.021 + 125ASN HA 1765 -1.235 1.361 1.012 + 125ASN CB 1766 -1.022 1.315 1.013 + 125ASN HB1 1767 -1.001 1.366 0.916 + 125ASN HB2 1768 -0.957 1.226 1.019 + 125ASN CG 1769 -0.986 1.415 1.122 + 125ASN OD1 1770 -1.017 1.533 1.113 + 125ASN ND2 1771 -0.909 1.370 1.224 + 125ASN HD21 1772 -0.873 1.276 1.222 + 125ASN HD22 1773 -0.893 1.428 1.301 + 125ASN C 1774 -1.208 1.183 0.904 + 125ASN O 1775 -1.238 1.066 0.919 + 126GLU N 1776 -1.208 1.242 0.783 + 126GLU HN 1777 -1.185 1.338 0.772 + 126GLU CA 1778 -1.236 1.169 0.662 + 126GLU HA 1779 -1.228 1.063 0.680 + 126GLU CB 1780 -1.378 1.204 0.607 + 126GLU HB1 1781 -1.450 1.191 0.691 + 126GLU HB2 1782 -1.405 1.129 0.529 + 126GLU CG 1783 -1.391 1.346 0.546 + 126GLU HG1 1784 -1.332 1.352 0.453 + 126GLU HG2 1785 -1.352 1.420 0.618 + 126GLU CD 1786 -1.534 1.388 0.513 + 126GLU OE1 1787 -1.632 1.318 0.544 + 126GLU OE2 1788 -1.546 1.502 0.455 + 126GLU C 1789 -1.130 1.204 0.561 + 126GLU O 1790 -1.061 1.308 0.571 + 127PHE N 1791 -1.112 1.117 0.462 + 127PHE HN 1792 -1.173 1.036 0.457 + 127PHE CA 1793 -1.013 1.128 0.359 + 127PHE HA 1794 -0.971 1.228 0.358 + 127PHE CB 1795 -0.901 1.023 0.382 + 127PHE HB1 1796 -0.941 0.920 0.373 + 127PHE HB2 1797 -0.861 1.035 0.484 + 127PHE CG 1798 -0.787 1.040 0.284 + 127PHE CD1 1799 -0.680 1.125 0.315 + 127PHE HD1 1800 -0.680 1.179 0.408 + 127PHE CE1 1801 -0.571 1.137 0.228 + 127PHE HE1 1802 -0.487 1.201 0.254 + 127PHE CZ 1803 -0.569 1.064 0.109 + 127PHE HZ 1804 -0.484 1.072 0.041 + 127PHE CD2 1805 -0.784 0.967 0.164 + 127PHE HD2 1806 -0.865 0.900 0.140 + 127PHE CE2 1807 -0.676 0.981 0.076 + 127PHE HE2 1808 -0.674 0.924 -0.016 + 127PHE C 1809 -1.085 1.107 0.226 + 127PHE O 1810 -1.158 1.012 0.208 + 128SER N 1811 -1.065 1.203 0.133 + 128SER HN 1812 -1.002 1.278 0.151 + 128SER CA 1813 -1.126 1.202 0.002 + 128SER HA 1814 -1.181 1.111 -0.015 + 128SER CB 1815 -1.222 1.324 -0.017 + 128SER HB1 1816 -1.167 1.417 0.011 + 128SER HB2 1817 -1.306 1.312 0.055 + 128SER OG 1818 -1.276 1.339 -0.149 + 128SER HG1 1819 -1.201 1.344 -0.211 + 128SER C 1820 -1.016 1.210 -0.101 + 128SER O 1821 -0.917 1.281 -0.082 + 129PHE N 1822 -1.031 1.138 -0.213 + 129PHE HN 1823 -1.108 1.075 -0.226 + 129PHE CA 1824 -0.937 1.147 -0.323 + 129PHE HA 1825 -0.909 1.250 -0.336 + 129PHE CB 1826 -0.808 1.061 -0.302 + 129PHE HB1 1827 -0.759 1.091 -0.207 + 129PHE HB2 1828 -0.737 1.081 -0.385 + 129PHE CG 1829 -0.835 0.912 -0.295 + 129PHE CD1 1830 -0.896 0.856 -0.182 + 129PHE HD1 1831 -0.923 0.919 -0.099 + 129PHE CE1 1832 -0.926 0.719 -0.178 + 129PHE HE1 1833 -0.978 0.678 -0.093 + 129PHE CZ 1834 -0.893 0.637 -0.286 + 129PHE HZ 1835 -0.920 0.533 -0.285 + 129PHE CD2 1836 -0.798 0.828 -0.402 + 129PHE HD2 1837 -0.749 0.869 -0.489 + 129PHE CE2 1838 -0.827 0.691 -0.397 + 129PHE HE2 1839 -0.800 0.626 -0.479 + 129PHE C 1840 -1.013 1.106 -0.448 + 129PHE O 1841 -1.112 1.034 -0.443 + 130ASP N 1842 -0.967 1.156 -0.565 + 130ASP HN 1843 -0.887 1.215 -0.567 + 130ASP CA 1844 -1.013 1.111 -0.694 + 130ASP HA 1845 -1.109 1.062 -0.684 + 130ASP CB 1846 -1.020 1.224 -0.802 + 130ASP HB1 1847 -1.050 1.178 -0.897 + 130ASP HB2 1848 -0.919 1.269 -0.812 + 130ASP CG 1849 -1.119 1.337 -0.778 + 130ASP OD1 1850 -1.200 1.337 -0.685 + 130ASP OD2 1851 -1.115 1.430 -0.867 + 130ASP C 1852 -0.913 1.006 -0.744 + 130ASP O 1853 -0.792 1.014 -0.717 + 131VAL N 1854 -0.959 0.907 -0.821 + 131VAL HN 1855 -1.057 0.897 -0.839 + 131VAL CA 1856 -0.872 0.802 -0.872 + 131VAL HA 1857 -0.773 0.844 -0.888 + 131VAL CB 1858 -0.857 0.686 -0.773 + 131VAL HB 1859 -0.826 0.731 -0.676 + 131VAL CG1 1860 -0.992 0.614 -0.750 + 131VAL HG11 1861 -1.026 0.561 -0.841 + 131VAL HG12 1862 -1.071 0.685 -0.717 + 131VAL HG13 1863 -0.980 0.538 -0.669 + 131VAL CG2 1864 -0.746 0.589 -0.816 + 131VAL HG21 1865 -0.650 0.643 -0.830 + 131VAL HG22 1866 -0.771 0.537 -0.911 + 131VAL HG23 1867 -0.731 0.512 -0.738 + 131VAL C 1868 -0.922 0.758 -1.008 + 131VAL O 1869 -1.041 0.757 -1.036 + 132ASP N 1870 -0.828 0.726 -1.099 + 132ASP HN 1871 -0.731 0.732 -1.073 + 132ASP CA 1872 -0.854 0.670 -1.230 + 132ASP HA 1873 -0.960 0.655 -1.244 + 132ASP CB 1874 -0.798 0.762 -1.342 + 132ASP HB1 1875 -0.689 0.775 -1.325 + 132ASP HB2 1876 -0.845 0.862 -1.335 + 132ASP CG 1877 -0.816 0.710 -1.485 + 132ASP OD1 1878 -0.901 0.623 -1.511 + 132ASP OD2 1879 -0.744 0.765 -1.574 + 132ASP C 1880 -0.786 0.534 -1.230 + 132ASP O 1881 -0.664 0.523 -1.213 + 133VAL N 1882 -0.866 0.427 -1.246 + 133VAL HN 1883 -0.964 0.439 -1.258 + 133VAL CA 1884 -0.819 0.289 -1.240 + 133VAL HA 1885 -0.713 0.286 -1.220 + 133VAL CB 1886 -0.892 0.210 -1.131 + 133VAL HB 1887 -0.859 0.103 -1.134 + 133VAL CG1 1888 -0.854 0.266 -0.992 + 133VAL HG11 1889 -0.893 0.368 -0.979 + 133VAL HG12 1890 -0.744 0.267 -0.980 + 133VAL HG13 1891 -0.897 0.201 -0.913 + 133VAL CG2 1892 -1.045 0.214 -1.153 + 133VAL HG21 1893 -1.072 0.175 -1.252 + 133VAL HG22 1894 -1.085 0.317 -1.141 + 133VAL HG23 1895 -1.094 0.151 -1.077 + 133VAL C 1896 -0.841 0.223 -1.375 + 133VAL O 1897 -0.827 0.101 -1.390 + 134SER N 1898 -0.873 0.301 -1.479 + 134SER HN 1899 -0.879 0.401 -1.466 + 134SER CA 1900 -0.916 0.251 -1.609 + 134SER HA 1901 -0.998 0.182 -1.590 + 134SER CB 1902 -0.968 0.363 -1.703 + 134SER HB1 1903 -1.054 0.412 -1.652 + 134SER HB2 1904 -1.006 0.317 -1.797 + 134SER OG 1905 -0.871 0.463 -1.734 + 134SER HG1 1906 -0.866 0.522 -1.655 + 134SER C 1907 -0.811 0.170 -1.683 + 134SER O 1908 -0.844 0.081 -1.763 + 135GLN N 1909 -0.683 0.200 -1.659 + 135GLN HN 1910 -0.662 0.271 -1.592 + 135GLN CA 1911 -0.570 0.137 -1.724 + 135GLN HA 1912 -0.603 0.093 -1.818 + 135GLN CB 1913 -0.459 0.242 -1.752 + 135GLN HB1 1914 -0.376 0.192 -1.807 + 135GLN HB2 1915 -0.419 0.279 -1.656 + 135GLN CG 1916 -0.504 0.364 -1.835 + 135GLN HG1 1917 -0.416 0.426 -1.861 + 135GLN HG2 1918 -0.572 0.427 -1.774 + 135GLN CD 1919 -0.573 0.324 -1.967 + 135GLN OE1 1920 -0.513 0.266 -2.057 + 135GLN NE2 1921 -0.703 0.360 -1.979 + 135GLN HE21 1922 -0.750 0.399 -1.901 + 135GLN HE22 1923 -0.748 0.329 -2.063 + 135GLN C 1924 -0.513 0.023 -1.641 + 135GLN O 1925 -0.406 -0.027 -1.671 + 136LEU N 1926 -0.585 -0.022 -1.536 + 136LEU HN 1927 -0.672 0.021 -1.510 + 136LEU CA 1928 -0.544 -0.134 -1.454 + 136LEU HA 1929 -0.440 -0.157 -1.471 + 136LEU CB 1930 -0.558 -0.102 -1.302 + 136LEU HB1 1931 -0.525 -0.191 -1.243 + 136LEU HB2 1932 -0.666 -0.083 -1.279 + 136LEU CG 1933 -0.479 0.020 -1.252 + 136LEU HG 1934 -0.510 0.110 -1.309 + 136LEU CD1 1935 -0.511 0.044 -1.104 + 136LEU HD11 1936 -0.481 -0.045 -1.043 + 136LEU HD12 1937 -0.620 0.060 -1.089 + 136LEU HD13 1938 -0.457 0.132 -1.065 + 136LEU CD2 1939 -0.327 0.001 -1.271 + 136LEU HD21 1940 -0.302 -0.006 -1.379 + 136LEU HD22 1941 -0.293 -0.091 -1.220 + 136LEU HD23 1942 -0.273 0.088 -1.229 + 136LEU C 1943 -0.631 -0.255 -1.485 + 136LEU O 1944 -0.750 -0.257 -1.450 + 137PRO N 1945 -0.582 -0.360 -1.550 + 137PRO CD 1946 -0.456 -0.361 -1.625 + 137PRO HD1 1947 -0.369 -0.345 -1.558 + 137PRO HD2 1948 -0.459 -0.283 -1.704 + 137PRO CA 1949 -0.660 -0.482 -1.571 + 137PRO HA 1950 -0.766 -0.461 -1.579 + 137PRO CB 1951 -0.597 -0.537 -1.700 + 137PRO HB1 1952 -0.640 -0.484 -1.787 + 137PRO HB2 1953 -0.612 -0.646 -1.716 + 137PRO CG 1954 -0.449 -0.500 -1.689 + 137PRO HG1 1955 -0.397 -0.570 -1.620 + 137PRO HG2 1956 -0.397 -0.500 -1.787 + 137PRO C 1957 -0.638 -0.576 -1.453 + 137PRO O 1958 -0.587 -0.535 -1.350 + 138CYS N 1959 -0.676 -0.705 -1.470 + 138CYS HN 1960 -0.717 -0.734 -1.554 + 138CYS CA 1961 -0.653 -0.811 -1.373 + 138CYS HA 1962 -0.704 -0.785 -1.281 + 138CYS CB 1963 -0.705 -0.947 -1.427 + 138CYS HB1 1964 -0.687 -1.026 -1.350 + 138CYS HB2 1965 -0.646 -0.974 -1.518 + 138CYS SG 1966 -0.881 -0.947 -1.471 + 138CYS C 1967 -0.506 -0.832 -1.341 + 138CYS O 1968 -0.421 -0.831 -1.431 + 139GLY N 1969 -0.474 -0.854 -1.212 + 139GLY HN 1970 -0.549 -0.860 -1.144 + 139GLY CA 1971 -0.339 -0.885 -1.167 + 139GLY HA1 1972 -0.281 -0.924 -1.249 + 139GLY HA2 1973 -0.347 -0.956 -1.086 + 139GLY C 1974 -0.260 -0.767 -1.117 + 139GLY O 1975 -0.150 -0.782 -1.067 + 140LEU N 1976 -0.317 -0.646 -1.130 + 140LEU HN 1977 -0.408 -0.640 -1.170 + 140LEU CA 1978 -0.255 -0.523 -1.088 + 140LEU HA 1979 -0.155 -0.542 -1.051 + 140LEU CB 1980 -0.248 -0.416 -1.201 + 140LEU HB1 1981 -0.231 -0.315 -1.155 + 140LEU HB2 1982 -0.344 -0.412 -1.255 + 140LEU CG 1983 -0.131 -0.433 -1.301 + 140LEU HG 1984 -0.037 -0.448 -1.241 + 140LEU CD1 1985 -0.146 -0.555 -1.393 + 140LEU HD11 1986 -0.243 -0.551 -1.448 + 140LEU HD12 1987 -0.142 -0.649 -1.335 + 140LEU HD13 1988 -0.063 -0.557 -1.467 + 140LEU CD2 1989 -0.113 -0.305 -1.383 + 140LEU HD21 1990 -0.085 -0.220 -1.317 + 140LEU HD22 1991 -0.207 -0.279 -1.436 + 140LEU HD23 1992 -0.033 -0.319 -1.458 + 140LEU C 1993 -0.333 -0.466 -0.973 + 140LEU O 1994 -0.452 -0.495 -0.955 + 141ASN N 1995 -0.268 -0.383 -0.891 + 141ASN HN 1996 -0.169 -0.366 -0.903 + 141ASN CA 1997 -0.331 -0.316 -0.780 + 141ASN HA 1998 -0.437 -0.302 -0.801 + 141ASN CB 1999 -0.315 -0.403 -0.653 + 141ASN HB1 2000 -0.207 -0.424 -0.635 + 141ASN HB2 2001 -0.367 -0.499 -0.673 + 141ASN CG 2002 -0.376 -0.344 -0.526 + 141ASN OD1 2003 -0.436 -0.236 -0.525 + 141ASN ND2 2004 -0.361 -0.418 -0.414 + 141ASN HD21 2005 -0.395 -0.381 -0.328 + 141ASN HD22 2006 -0.310 -0.504 -0.419 + 141ASN C 2007 -0.268 -0.178 -0.771 + 141ASN O 2008 -0.149 -0.163 -0.752 + 142GLY N 2009 -0.352 -0.074 -0.789 + 142GLY HN 2010 -0.449 -0.091 -0.806 + 142GLY CA 2011 -0.316 0.063 -0.755 + 142GLY HA1 2012 -0.363 0.128 -0.826 + 142GLY HA2 2013 -0.208 0.075 -0.749 + 142GLY C 2014 -0.375 0.091 -0.621 + 142GLY O 2015 -0.496 0.102 -0.607 + 143ALA N 2016 -0.289 0.106 -0.519 + 143ALA HN 2017 -0.191 0.105 -0.533 + 143ALA CA 2018 -0.333 0.113 -0.381 + 143ALA HA 2019 -0.440 0.098 -0.376 + 143ALA CB 2020 -0.266 0.004 -0.296 + 143ALA HB1 2021 -0.156 0.015 -0.295 + 143ALA HB2 2022 -0.290 -0.097 -0.338 + 143ALA HB3 2023 -0.303 0.006 -0.191 + 143ALA C 2024 -0.303 0.249 -0.323 + 143ALA O 2025 -0.207 0.319 -0.360 + 144LEU N 2026 -0.389 0.292 -0.229 + 144LEU HN 2027 -0.462 0.230 -0.199 + 144LEU CA 2028 -0.369 0.411 -0.151 + 144LEU HA 2029 -0.264 0.439 -0.153 + 144LEU CB 2030 -0.457 0.530 -0.200 + 144LEU HB1 2031 -0.564 0.501 -0.199 + 144LEU HB2 2032 -0.428 0.547 -0.306 + 144LEU CG 2033 -0.438 0.663 -0.123 + 144LEU HG 2034 -0.331 0.669 -0.093 + 144LEU CD1 2035 -0.469 0.782 -0.215 + 144LEU HD11 2036 -0.575 0.779 -0.246 + 144LEU HD12 2037 -0.406 0.779 -0.306 + 144LEU HD13 2038 -0.449 0.878 -0.162 + 144LEU CD2 2039 -0.526 0.673 0.003 + 144LEU HD21 2040 -0.504 0.592 0.076 + 144LEU HD22 2041 -0.634 0.666 -0.024 + 144LEU HD23 2042 -0.508 0.769 0.055 + 144LEU C 2043 -0.403 0.371 -0.010 + 144LEU O 2044 -0.511 0.318 0.016 + 145TYR N 2045 -0.312 0.394 0.085 + 145TYR HN 2046 -0.225 0.441 0.066 + 145TYR CA 2047 -0.326 0.335 0.215 + 145TYR HA 2048 -0.428 0.346 0.248 + 145TYR CB 2049 -0.293 0.182 0.214 + 145TYR HB1 2050 -0.360 0.131 0.142 + 145TYR HB2 2051 -0.312 0.135 0.313 + 145TYR CG 2052 -0.152 0.149 0.174 + 145TYR CD1 2053 -0.112 0.154 0.040 + 145TYR HD1 2054 -0.182 0.185 -0.036 + 145TYR CE1 2055 0.017 0.114 0.002 + 145TYR HE1 2056 0.047 0.119 -0.101 + 145TYR CZ 2057 0.105 0.063 0.099 + 145TYR OH 2058 0.232 0.016 0.063 + 145TYR HH 2059 0.264 -0.035 0.140 + 145TYR CD2 2060 -0.063 0.098 0.270 + 145TYR HD2 2061 -0.096 0.084 0.372 + 145TYR CE2 2062 0.065 0.055 0.233 + 145TYR HE2 2063 0.130 0.012 0.308 + 145TYR C 2064 -0.243 0.413 0.314 + 145TYR O 2065 -0.169 0.504 0.279 + 146PHE N 2066 -0.261 0.383 0.444 + 146PHE HN 2067 -0.322 0.307 0.468 + 146PHE CA 2068 -0.187 0.444 0.551 + 146PHE HA 2069 -0.107 0.505 0.511 + 146PHE CB 2070 -0.276 0.528 0.646 + 146PHE HB1 2071 -0.218 0.562 0.734 + 146PHE HB2 2072 -0.361 0.467 0.683 + 146PHE CG 2073 -0.330 0.650 0.579 + 146PHE CD1 2074 -0.261 0.772 0.591 + 146PHE HD1 2075 -0.167 0.775 0.644 + 146PHE CE1 2076 -0.313 0.889 0.535 + 146PHE HE1 2077 -0.258 0.980 0.542 + 146PHE CZ 2078 -0.435 0.886 0.468 + 146PHE HZ 2079 -0.475 0.976 0.424 + 146PHE CD2 2080 -0.454 0.648 0.512 + 146PHE HD2 2081 -0.507 0.555 0.505 + 146PHE CE2 2082 -0.506 0.765 0.456 + 146PHE HE2 2083 -0.601 0.763 0.405 + 146PHE C 2084 -0.123 0.336 0.635 + 146PHE O 2085 -0.179 0.229 0.653 + 147VAL N 2086 -0.005 0.365 0.693 + 147VAL HN 2087 0.040 0.452 0.676 + 147VAL CA 2088 0.066 0.272 0.779 + 147VAL HA 2089 -0.003 0.201 0.822 + 147VAL CB 2090 0.176 0.193 0.707 + 147VAL HB 2091 0.238 0.137 0.781 + 147VAL CG1 2092 0.114 0.087 0.615 + 147VAL HG11 2093 0.056 0.134 0.533 + 147VAL HG12 2094 0.046 0.020 0.671 + 147VAL HG13 2095 0.193 0.024 0.568 + 147VAL CG2 2096 0.267 0.287 0.627 + 147VAL HG21 2097 0.314 0.364 0.692 + 147VAL HG22 2098 0.209 0.339 0.548 + 147VAL HG23 2099 0.348 0.229 0.578 + 147VAL C 2100 0.127 0.350 0.893 + 147VAL O 2101 0.162 0.467 0.880 + 148SER N 2102 0.138 0.289 1.013 + 148SER HN 2103 0.105 0.194 1.022 + 148SER CA 2104 0.196 0.354 1.129 + 148SER HA 2105 0.168 0.458 1.128 + 148SER CB 2106 0.146 0.296 1.264 + 148SER HB1 2107 0.202 0.340 1.349 + 148SER HB2 2108 0.163 0.185 1.264 + 148SER OG 2109 0.007 0.322 1.285 + 148SER HG1 2110 -0.004 0.417 1.279 + 148SER C 2111 0.349 0.352 1.130 + 148SER O 2112 0.412 0.289 1.214 + 149MET N 2113 0.410 0.427 1.036 + 149MET HN 2114 0.354 0.478 0.971 + 149MET CA 2115 0.553 0.449 1.028 + 149MET HA 2116 0.603 0.359 1.059 + 149MET CB 2117 0.598 0.483 0.883 + 149MET HB1 2118 0.705 0.515 0.883 + 149MET HB2 2119 0.537 0.568 0.846 + 149MET CG 2120 0.588 0.365 0.785 + 149MET HG1 2121 0.492 0.311 0.804 + 149MET HG2 2122 0.669 0.292 0.807 + 149MET SD 2123 0.593 0.413 0.609 + 149MET CE 2124 0.757 0.488 0.603 + 149MET HE1 2125 0.836 0.416 0.634 + 149MET HE2 2126 0.763 0.576 0.671 + 149MET HE3 2127 0.781 0.524 0.501 + 149MET C 2128 0.598 0.559 1.122 + 149MET O 2129 0.518 0.635 1.177 + 150ASP N 2130 0.730 0.570 1.145 + 150ASP HN 2131 0.795 0.505 1.105 + 150ASP CA 2132 0.787 0.682 1.216 + 150ASP HA 2133 0.716 0.717 1.290 + 150ASP CB 2134 0.919 0.641 1.287 + 150ASP HB1 2135 0.960 0.728 1.342 + 150ASP HB2 2136 0.994 0.611 1.211 + 150ASP CG 2137 0.907 0.526 1.388 + 150ASP OD1 2138 0.806 0.517 1.464 + 150ASP OD2 2139 1.005 0.452 1.405 + 150ASP C 2140 0.814 0.796 1.117 + 150ASP O 2141 0.862 0.774 1.005 + 151ALA N 2142 0.788 0.923 1.156 + 151ALA HN 2143 0.743 0.936 1.243 + 151ALA CA 2144 0.794 1.041 1.070 + 151ALA HA 2145 0.721 1.026 0.991 + 151ALA CB 2146 0.755 1.168 1.150 + 151ALA HB1 2147 0.831 1.190 1.228 + 151ALA HB2 2148 0.657 1.152 1.198 + 151ALA HB3 2149 0.747 1.255 1.081 + 151ALA C 2150 0.929 1.068 1.006 + 151ALA O 2151 0.939 1.123 0.896 + 152ASP N 2152 1.038 1.033 1.076 + 152ASP HN 2153 1.030 0.984 1.163 + 152ASP CA 2154 1.173 1.060 1.034 + 152ASP HA 2155 1.173 1.142 0.964 + 152ASP CB 2156 1.259 1.099 1.159 + 152ASP HB1 2157 1.211 1.186 1.208 + 152ASP HB2 2158 1.361 1.128 1.125 + 152ASP CG 2159 1.277 0.990 1.264 + 152ASP OD1 2160 1.211 0.884 1.253 + 152ASP OD2 2161 1.358 1.010 1.359 + 152ASP C 2162 1.232 0.940 0.959 + 152ASP O 2163 1.344 0.946 0.909 + 153GLY N 2164 1.156 0.830 0.946 + 153GLY HN 2165 1.062 0.829 0.984 + 153GLY CA 2166 1.200 0.707 0.881 + 153GLY HA1 2167 1.263 0.732 0.797 + 153GLY HA2 2168 1.111 0.652 0.852 + 153GLY C 2169 1.279 0.618 0.973 + 153GLY O 2170 1.339 0.521 0.929 + 154GLY N 2171 1.279 0.649 1.104 + 154GLY HN 2172 1.233 0.733 1.137 + 154GLY CA 2173 1.341 0.567 1.208 + 154GLY HA1 2174 1.348 0.464 1.175 + 154GLY HA2 2175 1.279 0.577 1.296 + 154GLY C 2176 1.480 0.611 1.247 + 154GLY O 2177 1.553 0.539 1.312 + 155VAL N 2178 1.521 0.733 1.206 + 155VAL HN 2179 1.457 0.791 1.156 + 155VAL CA 2180 1.653 0.789 1.234 + 155VAL HA 2181 1.728 0.719 1.198 + 155VAL CB 2182 1.674 0.923 1.163 + 155VAL HB 2183 1.593 0.993 1.193 + 155VAL CG1 2184 1.811 0.986 1.196 + 155VAL HG11 2185 1.893 0.915 1.170 + 155VAL HG12 2186 1.821 1.012 1.303 + 155VAL HG13 2187 1.826 1.079 1.136 + 155VAL CG2 2188 1.665 0.899 1.011 + 155VAL HG21 2189 1.566 0.858 0.983 + 155VAL HG22 2190 1.744 0.828 0.979 + 155VAL HG23 2191 1.679 0.995 0.956 + 155VAL C 2192 1.681 0.805 1.383 + 155VAL O 2193 1.786 0.771 1.434 + 156SER N 2194 1.582 0.859 1.458 + 156SER HN 2195 1.497 0.891 1.415 + 156SER CA 2196 1.592 0.876 1.602 + 156SER HA 2197 1.682 0.934 1.621 + 156SER CB 2198 1.471 0.954 1.659 + 156SER HB1 2199 1.472 1.057 1.615 + 156SER HB2 2200 1.479 0.965 1.770 + 156SER OG 2201 1.346 0.894 1.624 + 156SER HG1 2202 1.329 0.917 1.531 + 156SER C 2203 1.610 0.748 1.684 + 156SER O 2204 1.691 0.742 1.775 + 157LYS N 2205 1.532 0.643 1.650 + 157LYS HN 2206 1.466 0.654 1.577 + 157LYS CA 2207 1.538 0.513 1.714 + 157LYS HA 2208 1.539 0.528 1.822 + 157LYS CB 2209 1.414 0.428 1.676 + 157LYS HB1 2210 1.424 0.326 1.719 + 157LYS HB2 2211 1.410 0.419 1.565 + 157LYS CG 2212 1.281 0.485 1.725 + 157LYS HG1 2213 1.266 0.588 1.685 + 157LYS HG2 2214 1.282 0.493 1.837 + 157LYS CD 2215 1.163 0.398 1.681 + 157LYS HD1 2216 1.178 0.294 1.720 + 157LYS HD2 2217 1.165 0.392 1.570 + 157LYS CE 2218 1.027 0.451 1.727 + 157LYS HE1 2219 1.011 0.555 1.689 + 157LYS HE2 2220 1.020 0.452 1.838 + 157LYS NZ 2221 0.918 0.368 1.673 + 157LYS HZ1 2222 0.932 0.268 1.700 + 157LYS HZ2 2223 0.918 0.381 1.568 + 157LYS HZ3 2224 0.827 0.403 1.708 + 157LYS C 2225 1.663 0.433 1.681 + 157LYS O 2226 1.719 0.361 1.763 + 158TYR N 2227 1.708 0.447 1.554 + 158TYR HN 2228 1.663 0.509 1.490 + 158TYR CA 2229 1.814 0.365 1.498 + 158TYR HA 2230 1.856 0.301 1.574 + 158TYR CB 2231 1.758 0.273 1.385 + 158TYR HB1 2232 1.833 0.198 1.356 + 158TYR HB2 2233 1.732 0.334 1.295 + 158TYR CG 2234 1.631 0.203 1.430 + 158TYR CD1 2235 1.633 0.119 1.542 + 158TYR HD1 2236 1.725 0.101 1.594 + 158TYR CE1 2237 1.513 0.064 1.592 + 158TYR HE1 2238 1.515 0.003 1.681 + 158TYR CZ 2239 1.391 0.090 1.528 + 158TYR OH 2240 1.270 0.038 1.577 + 158TYR HH 2241 1.203 0.052 1.507 + 158TYR CD2 2242 1.509 0.225 1.364 + 158TYR HD2 2243 1.506 0.289 1.277 + 158TYR CE2 2244 1.390 0.170 1.413 + 158TYR HE2 2245 1.296 0.191 1.363 + 158TYR C 2246 1.923 0.455 1.443 + 158TYR O 2247 1.912 0.499 1.324 + 159PRO N 2248 2.033 0.484 1.511 + 159PRO CD 2249 2.044 0.459 1.656 + 159PRO HD1 2250 2.097 0.362 1.670 + 159PRO HD2 2251 1.946 0.457 1.708 + 159PRO CA 2252 2.126 0.589 1.469 + 159PRO HA 2253 2.069 0.677 1.444 + 159PRO CB 2254 2.218 0.608 1.591 + 159PRO HB1 2255 2.259 0.711 1.595 + 159PRO HB2 2256 2.302 0.535 1.589 + 159PRO CG 2257 2.126 0.576 1.709 + 159PRO HG1 2258 2.179 0.554 1.803 + 159PRO HG2 2259 2.058 0.663 1.726 + 159PRO C 2260 2.211 0.552 1.349 + 159PRO O 2261 2.278 0.639 1.292 + 160THR N 2262 2.215 0.423 1.311 + 160THR HN 2263 2.163 0.354 1.360 + 160THR CA 2264 2.288 0.373 1.195 + 160THR HA 2265 2.382 0.426 1.188 + 160THR CB 2266 2.316 0.224 1.203 + 160THR HB 2267 2.342 0.180 1.104 + 160THR OG1 2268 2.206 0.154 1.260 + 160THR HG1 2269 2.169 0.101 1.187 + 160THR CG2 2270 2.437 0.202 1.296 + 160THR HG21 2271 2.414 0.237 1.399 + 160THR HG22 2272 2.525 0.257 1.258 + 160THR HG23 2273 2.462 0.094 1.301 + 160THR C 2274 2.213 0.402 1.066 + 160THR O 2275 2.270 0.402 0.957 + 161ASN N 2276 2.083 0.435 1.078 + 161ASN HN 2277 2.040 0.440 1.168 + 161ASN CA 2278 2.007 0.493 0.971 + 161ASN HA 2279 2.041 0.453 0.876 + 161ASN CB 2280 1.856 0.461 0.990 + 161ASN HB1 2281 1.820 0.507 1.085 + 161ASN HB2 2282 1.843 0.352 0.998 + 161ASN CG 2283 1.772 0.511 0.874 + 161ASN OD1 2284 1.823 0.550 0.768 + 161ASN ND2 2285 1.638 0.514 0.894 + 161ASN HD21 2286 1.579 0.535 0.817 + 161ASN HD22 2287 1.600 0.491 0.984 + 161ASN C 2288 2.030 0.643 0.972 + 161ASN O 2289 1.990 0.714 1.064 + 162THR N 2290 2.097 0.696 0.869 + 162THR HN 2291 2.135 0.637 0.799 + 162THR CA 2292 2.121 0.839 0.853 + 162THR HA 2293 2.068 0.894 0.930 + 162THR CB 2294 2.269 0.878 0.862 + 162THR HB 2295 2.281 0.988 0.841 + 162THR OG1 2296 2.352 0.804 0.773 + 162THR HG1 2297 2.430 0.860 0.765 + 162THR CG2 2298 2.319 0.850 1.004 + 162THR HG21 2299 2.313 0.742 1.028 + 162THR HG22 2300 2.257 0.905 1.078 + 162THR HG23 2301 2.424 0.883 1.015 + 162THR C 2302 2.064 0.885 0.722 + 162THR O 2303 2.096 0.993 0.672 + 163ALA N 2304 1.977 0.803 0.661 + 163ALA HN 2305 1.947 0.718 0.706 + 163ALA CA 2306 1.917 0.832 0.533 + 163ALA HA 2307 1.972 0.910 0.482 + 163ALA CB 2308 1.919 0.703 0.449 + 163ALA HB1 2309 1.849 0.627 0.490 + 163ALA HB2 2310 2.021 0.660 0.447 + 163ALA HB3 2311 1.890 0.725 0.344 + 163ALA C 2312 1.775 0.881 0.553 + 163ALA O 2313 1.730 0.977 0.487 + 164GLY N 2314 1.703 0.821 0.649 + 164GLY HN 2315 1.741 0.740 0.695 + 164GLY CA 2316 1.570 0.860 0.691 + 164GLY HA1 2317 1.579 0.959 0.734 + 164GLY HA2 2318 1.535 0.787 0.762 + 164GLY C 2319 1.464 0.870 0.585 + 164GLY O 2320 1.470 0.806 0.478 + 165ALA N 2321 1.362 0.952 0.612 + 165ALA HN 2322 1.359 0.997 0.701 + 165ALA CA 2323 1.245 0.971 0.528 + 165ALA HA 2324 1.198 0.874 0.516 + 165ALA CB 2325 1.148 1.068 0.597 + 165ALA HB1 2326 1.194 1.168 0.608 + 165ALA HB2 2327 1.120 1.029 0.697 + 165ALA HB3 2328 1.054 1.077 0.538 + 165ALA C 2329 1.278 1.020 0.387 + 165ALA O 2330 1.210 0.985 0.290 + 166LYS N 2331 1.387 1.098 0.373 + 166LYS HN 2332 1.443 1.115 0.453 + 166LYS CA 2333 1.437 1.151 0.246 + 166LYS HA 2334 1.357 1.207 0.200 + 166LYS CB 2335 1.559 1.244 0.272 + 166LYS HB1 2336 1.640 1.185 0.320 + 166LYS HB2 2337 1.526 1.322 0.344 + 166LYS CG 2338 1.611 1.313 0.144 + 166LYS HG1 2339 1.523 1.354 0.090 + 166LYS HG2 2340 1.657 1.236 0.077 + 166LYS CD 2341 1.713 1.425 0.170 + 166LYS HD1 2342 1.804 1.380 0.218 + 166LYS HD2 2343 1.667 1.497 0.242 + 166LYS CE 2344 1.754 1.499 0.041 + 166LYS HE1 2345 1.663 1.546 -0.004 + 166LYS HE2 2346 1.797 1.428 -0.032 + 166LYS NZ 2347 1.854 1.606 0.066 + 166LYS HZ1 2348 1.942 1.567 0.106 + 166LYS HZ2 2349 1.818 1.677 0.133 + 166LYS HZ3 2350 1.878 1.656 -0.023 + 166LYS C 2351 1.475 1.042 0.147 + 166LYS O 2352 1.467 1.059 0.025 + 167TYR N 2353 1.520 0.925 0.195 + 167TYR HN 2354 1.526 0.910 0.294 + 167TYR CA 2355 1.554 0.814 0.109 + 167TYR HA 2356 1.541 0.842 0.005 + 167TYR CB 2357 1.701 0.770 0.125 + 167TYR HB1 2358 1.722 0.676 0.069 + 167TYR HB2 2359 1.721 0.752 0.233 + 167TYR CG 2360 1.795 0.877 0.074 + 167TYR CD1 2361 1.851 0.867 -0.054 + 167TYR HD1 2362 1.828 0.783 -0.117 + 167TYR CE1 2363 1.937 0.967 -0.103 + 167TYR HE1 2364 1.980 0.958 -0.202 + 167TYR CZ 2365 1.966 1.079 -0.024 + 167TYR OH 2366 2.051 1.179 -0.075 + 167TYR HH 2367 2.094 1.142 -0.152 + 167TYR CD2 2368 1.829 0.988 0.153 + 167TYR HD2 2369 1.786 0.997 0.252 + 167TYR CE2 2370 1.913 1.089 0.105 + 167TYR HE2 2371 1.938 1.174 0.166 + 167TYR C 2372 1.457 0.699 0.127 + 167TYR O 2373 1.485 0.585 0.090 + 168GLY N 2374 1.336 0.727 0.182 + 168GLY HN 2375 1.316 0.820 0.213 + 168GLY CA 2376 1.225 0.633 0.184 + 168GLY HA1 2377 1.213 0.591 0.086 + 168GLY HA2 2378 1.137 0.687 0.216 + 168GLY C 2379 1.242 0.517 0.278 + 168GLY O 2380 1.198 0.406 0.248 + 169THR N 2381 1.310 0.537 0.392 + 169THR HN 2382 1.347 0.627 0.414 + 169THR CA 2383 1.336 0.429 0.487 + 169THR HA 2384 1.337 0.336 0.432 + 169THR CB 2385 1.470 0.440 0.561 + 169THR HB 2386 1.490 0.345 0.617 + 169THR OG1 2387 1.475 0.547 0.655 + 169THR HG1 2388 1.393 0.540 0.707 + 169THR CG2 2389 1.583 0.459 0.459 + 169THR HG21 2390 1.569 0.553 0.402 + 169THR HG22 2391 1.584 0.374 0.388 + 169THR HG23 2392 1.681 0.465 0.511 + 169THR C 2393 1.226 0.418 0.591 + 169THR O 2394 1.156 0.516 0.621 + 170GLY N 2395 1.214 0.300 0.654 + 170GLY HN 2396 1.261 0.219 0.617 + 170GLY CA 2397 1.136 0.282 0.775 + 170GLY HA1 2398 1.119 0.377 0.823 + 170GLY HA2 2399 1.191 0.213 0.839 + 170GLY C 2400 1.003 0.221 0.750 + 170GLY O 2401 0.918 0.221 0.839 + 171TYR N 2402 0.981 0.165 0.630 + 171TYR HN 2403 1.051 0.165 0.560 + 171TYR CA 2404 0.855 0.104 0.592 + 171TYR HA 2405 0.779 0.180 0.607 + 171TYR CB 2406 0.854 0.067 0.441 + 171TYR HB1 2407 0.935 -0.007 0.421 + 171TYR HB2 2408 0.876 0.158 0.381 + 171TYR CG 2409 0.722 0.011 0.394 + 171TYR CD1 2410 0.605 0.090 0.392 + 171TYR HD1 2411 0.610 0.192 0.426 + 171TYR CE1 2412 0.484 0.038 0.345 + 171TYR HE1 2413 0.395 0.098 0.345 + 171TYR CZ 2414 0.479 -0.094 0.299 + 171TYR OH 2415 0.360 -0.150 0.247 + 171TYR HH 2416 0.359 -0.244 0.274 + 171TYR CD2 2417 0.713 -0.122 0.350 + 171TYR HD2 2418 0.801 -0.184 0.352 + 171TYR CE2 2419 0.592 -0.175 0.303 + 171TYR HE2 2420 0.587 -0.277 0.269 + 171TYR C 2421 0.814 -0.013 0.683 + 171TYR O 2422 0.896 -0.086 0.738 + 172CYS N 2423 0.682 -0.028 0.702 + 172CYS HN 2424 0.614 0.031 0.658 + 172CYS CA 2425 0.626 -0.135 0.779 + 172CYS HA 2426 0.679 -0.227 0.756 + 172CYS CB 2427 0.632 -0.104 0.931 + 172CYS HB1 2428 0.739 -0.097 0.957 + 172CYS HB2 2429 0.589 -0.189 0.987 + 172CYS SG 2430 0.552 0.053 0.980 + 172CYS C 2431 0.485 -0.153 0.731 + 172CYS O 2432 0.425 -0.057 0.682 + 173ASP N 2433 0.430 -0.274 0.743 + 173ASP HN 2434 0.480 -0.351 0.784 + 173ASP CA 2435 0.294 -0.304 0.704 + 173ASP HA 2436 0.231 -0.225 0.745 + 173ASP CB 2437 0.273 -0.303 0.550 + 173ASP HB1 2438 0.316 -0.212 0.506 + 173ASP HB2 2439 0.163 -0.298 0.532 + 173ASP CG 2440 0.320 -0.423 0.469 + 173ASP OD1 2441 0.288 -0.540 0.510 + 173ASP OD2 2442 0.377 -0.402 0.361 + 173ASP C 2443 0.253 -0.430 0.777 + 173ASP O 2444 0.328 -0.486 0.857 + 174SER N 2445 0.128 -0.475 0.756 + 174SER HN 2446 0.071 -0.433 0.684 + 174SER CA 2447 0.067 -0.583 0.831 + 174SER HA 2448 0.097 -0.572 0.934 + 174SER CB 2449 -0.087 -0.572 0.827 + 174SER HB1 2450 -0.116 -0.469 0.859 + 174SER HB2 2451 -0.132 -0.643 0.898 + 174SER OG 2452 -0.140 -0.595 0.696 + 174SER HG1 2453 -0.128 -0.513 0.642 + 174SER C 2454 0.109 -0.723 0.788 + 174SER O 2455 0.090 -0.821 0.862 + 175GLN N 2456 0.176 -0.737 0.672 + 175GLN HN 2457 0.191 -0.658 0.610 + 175GLN CA 2458 0.241 -0.861 0.632 + 175GLN HA 2459 0.177 -0.945 0.658 + 175GLN CB 2460 0.277 -0.863 0.480 + 175GLN HB1 2461 0.323 -0.961 0.456 + 175GLN HB2 2462 0.352 -0.784 0.459 + 175GLN CG 2463 0.159 -0.839 0.385 + 175GLN HG1 2464 0.186 -0.865 0.281 + 175GLN HG2 2465 0.133 -0.731 0.387 + 175GLN CD 2466 0.039 -0.923 0.427 + 175GLN OE1 2467 0.048 -1.046 0.420 + 175GLN NE2 2468 -0.072 -0.857 0.469 + 175GLN HE21 2469 -0.072 -0.756 0.468 + 175GLN HE22 2470 -0.154 -0.905 0.497 + 175GLN C 2471 0.372 -0.878 0.704 + 175GLN O 2472 0.433 -0.985 0.703 + 176CYS N 2473 0.419 -0.768 0.765 + 176CYS HN 2474 0.362 -0.686 0.761 + 176CYS CA 2475 0.548 -0.755 0.827 + 176CYS HA 2476 0.554 -0.652 0.859 + 176CYS CB 2477 0.559 -0.840 0.956 + 176CYS HB1 2478 0.655 -0.817 1.005 + 176CYS HB2 2479 0.558 -0.948 0.929 + 176CYS SG 2480 0.421 -0.809 1.071 + 176CYS C 2481 0.665 -0.779 0.732 + 176CYS O 2482 0.749 -0.865 0.760 + 177PRO N 2483 0.674 -0.706 0.619 + 177PRO CD 2484 0.601 -0.582 0.595 + 177PRO HD1 2485 0.575 -0.526 0.687 + 177PRO HD2 2486 0.508 -0.609 0.540 + 177PRO CA 2487 0.758 -0.737 0.504 + 177PRO HA 2488 0.716 -0.825 0.458 + 177PRO CB 2489 0.745 -0.615 0.411 + 177PRO HB1 2490 0.666 -0.637 0.335 + 177PRO HB2 2491 0.838 -0.587 0.358 + 177PRO CG 2492 0.693 -0.504 0.503 + 177PRO HG1 2493 0.776 -0.461 0.562 + 177PRO HG2 2494 0.639 -0.424 0.448 + 177PRO C 2495 0.902 -0.772 0.535 + 177PRO O 2496 0.974 -0.696 0.599 + 178ARG N 2497 0.946 -0.889 0.484 + 178ARG HN 2498 0.883 -0.946 0.433 + 178ARG CA 2499 1.080 -0.940 0.504 + 178ARG HA 2500 1.128 -0.887 0.585 + 178ARG CB 2501 1.076 -1.092 0.535 + 178ARG HB1 2502 1.180 -1.132 0.539 + 178ARG HB2 2503 1.023 -1.142 0.452 + 178ARG CG 2504 1.006 -1.131 0.667 + 178ARG HG1 2505 0.910 -1.077 0.676 + 178ARG HG2 2506 1.069 -1.099 0.754 + 178ARG CD 2507 0.975 -1.281 0.679 + 178ARG HD1 2508 0.908 -1.312 0.595 + 178ARG HD2 2509 0.924 -1.303 0.776 + 178ARG NE 2510 1.100 -1.361 0.673 + 178ARG HE 2511 1.190 -1.312 0.662 + 178ARG CZ 2512 1.109 -1.491 0.679 + 178ARG NH1 2513 0.994 -1.568 0.691 + 178ARG HH11 2514 0.909 -1.521 0.691 + 178ARG HH12 2515 0.999 -1.666 0.693 + 178ARG NH2 2516 1.219 -1.553 0.675 + 178ARG HH21 2517 1.303 -1.494 0.659 + 178ARG HH22 2518 1.223 -1.651 0.683 + 178ARG C 2519 1.164 -0.921 0.379 + 178ARG O 2520 1.278 -0.964 0.373 + 179ASP N 2521 1.110 -0.853 0.275 + 179ASP HN 2522 1.018 -0.814 0.278 + 179ASP CA 2523 1.181 -0.830 0.152 + 179ASP HA 2524 1.256 -0.906 0.138 + 179ASP CB 2525 1.082 -0.839 0.030 + 179ASP HB1 2526 1.031 -0.937 0.032 + 179ASP HB2 2527 1.142 -0.833 -0.063 + 179ASP CG 2528 0.976 -0.730 0.023 + 179ASP OD1 2529 0.964 -0.647 0.115 + 179ASP OD2 2530 0.901 -0.729 -0.080 + 179ASP C 2531 1.254 -0.696 0.157 + 179ASP O 2532 1.333 -0.661 0.070 + 180LEU N 2533 1.230 -0.617 0.264 + 180LEU HN 2534 1.159 -0.644 0.329 + 180LEU CA 2535 1.297 -0.492 0.288 + 180LEU HA 2536 1.285 -0.433 0.198 + 180LEU CB 2537 1.237 -0.411 0.405 + 180LEU HB1 2538 1.284 -0.310 0.408 + 180LEU HB2 2539 1.260 -0.462 0.501 + 180LEU CG 2540 1.084 -0.392 0.398 + 180LEU HG 2541 1.037 -0.493 0.406 + 180LEU CD1 2542 1.036 -0.309 0.518 + 180LEU HD11 2543 1.082 -0.208 0.518 + 180LEU HD12 2544 1.064 -0.360 0.613 + 180LEU HD13 2545 0.926 -0.298 0.516 + 180LEU CD2 2546 1.038 -0.329 0.266 + 180LEU HD21 2547 1.071 -0.391 0.179 + 180LEU HD22 2548 1.078 -0.226 0.255 + 180LEU HD23 2549 0.927 -0.326 0.262 + 180LEU C 2550 1.446 -0.511 0.309 + 180LEU O 2551 1.492 -0.593 0.387 + 181LYS N 2552 1.526 -0.432 0.235 + 181LYS HN 2553 1.486 -0.368 0.170 + 181LYS CA 2554 1.669 -0.448 0.238 + 181LYS HA 2555 1.691 -0.554 0.248 + 181LYS CB 2556 1.729 -0.403 0.103 + 181LYS HB1 2557 1.838 -0.386 0.111 + 181LYS HB2 2558 1.681 -0.306 0.076 + 181LYS CG 2559 1.704 -0.507 -0.007 + 181LYS HG1 2560 1.596 -0.532 -0.013 + 181LYS HG2 2561 1.757 -0.602 0.021 + 181LYS CD 2562 1.753 -0.464 -0.146 + 181LYS HD1 2563 1.743 -0.553 -0.212 + 181LYS HD2 2564 1.861 -0.438 -0.139 + 181LYS CE 2565 1.673 -0.348 -0.206 + 181LYS HE1 2566 1.687 -0.255 -0.147 + 181LYS HE2 2567 1.564 -0.374 -0.208 + 181LYS NZ 2568 1.714 -0.319 -0.345 + 181LYS HZ1 2569 1.706 -0.403 -0.405 + 181LYS HZ2 2570 1.811 -0.284 -0.346 + 181LYS HZ3 2571 1.651 -0.245 -0.386 + 181LYS C 2572 1.737 -0.384 0.358 + 181LYS O 2573 1.845 -0.424 0.398 + 182PHE N 2574 1.669 -0.286 0.421 + 182PHE HN 2575 1.579 -0.259 0.389 + 182PHE CA 2576 1.717 -0.225 0.543 + 182PHE HA 2577 1.789 -0.290 0.589 + 182PHE CB 2578 1.780 -0.084 0.523 + 182PHE HB1 2579 1.805 -0.038 0.620 + 182PHE HB2 2580 1.709 -0.018 0.469 + 182PHE CG 2581 1.907 -0.095 0.443 + 182PHE CD1 2582 2.030 -0.119 0.507 + 182PHE HD1 2583 2.032 -0.130 0.615 + 182PHE CE1 2584 2.148 -0.131 0.434 + 182PHE HE1 2585 2.241 -0.152 0.484 + 182PHE CZ 2586 2.145 -0.117 0.294 + 182PHE HZ 2587 2.237 -0.127 0.237 + 182PHE CD2 2588 1.906 -0.078 0.304 + 182PHE HD2 2589 1.813 -0.058 0.254 + 182PHE CE2 2590 2.024 -0.090 0.229 + 182PHE HE2 2591 2.021 -0.078 0.122 + 182PHE C 2592 1.604 -0.214 0.643 + 182PHE O 2593 1.500 -0.152 0.615 + 183ILE N 2594 1.621 -0.272 0.762 + 183ILE HN 2595 1.709 -0.317 0.783 + 183ILE CA 2596 1.523 -0.273 0.870 + 183ILE HA 2597 1.448 -0.198 0.850 + 183ILE CB 2598 1.451 -0.407 0.887 + 183ILE HB 2599 1.526 -0.487 0.910 + 183ILE CG2 2600 1.350 -0.398 1.004 + 183ILE HG21 2601 1.275 -0.318 0.985 + 183ILE HG22 2602 1.400 -0.377 1.101 + 183ILE HG23 2603 1.295 -0.494 1.016 + 183ILE CG1 2604 1.379 -0.450 0.756 + 183ILE HG11 2605 1.452 -0.449 0.671 + 183ILE HG12 2606 1.300 -0.375 0.732 + 183ILE CD 2607 1.318 -0.590 0.761 + 183ILE HD1 2608 1.237 -0.596 0.836 + 183ILE HD2 2609 1.395 -0.666 0.786 + 183ILE HD3 2610 1.274 -0.618 0.662 + 183ILE C 2611 1.598 -0.235 0.997 + 183ILE O 2612 1.701 -0.292 1.030 + 184ASN N 2613 1.549 -0.131 1.069 + 184ASN HN 2614 1.464 -0.089 1.041 + 184ASN CA 2615 1.606 -0.084 1.195 + 184ASN HA 2616 1.548 0.003 1.222 + 184ASN CB 2617 1.595 -0.185 1.313 + 184ASN HB1 2618 1.652 -0.149 1.401 + 184ASN HB2 2619 1.637 -0.284 1.283 + 184ASN CG 2620 1.450 -0.201 1.354 + 184ASN OD1 2621 1.355 -0.166 1.286 + 184ASN ND2 2622 1.432 -0.254 1.478 + 184ASN HD21 2623 1.337 -0.268 1.505 + 184ASN HD22 2624 1.512 -0.284 1.529 + 184ASN C 2625 1.748 -0.030 1.185 + 184ASN O 2626 1.829 -0.038 1.276 + 185GLY N 2627 1.779 0.031 1.068 + 185GLY HN 2628 1.712 0.028 0.996 + 185GLY CA 2629 1.909 0.090 1.040 + 185GLY HA1 2630 1.939 0.152 1.123 + 185GLY HA2 2631 1.901 0.145 0.947 + 185GLY C 2632 2.019 -0.011 1.020 + 185GLY O 2633 2.135 0.020 1.029 + 186GLN N 2634 1.979 -0.137 0.991 + 186GLN HN 2635 1.882 -0.160 0.987 + 186GLN CA 2636 2.067 -0.247 0.966 + 186GLN HA 2637 2.169 -0.214 0.955 + 186GLN CB 2638 2.057 -0.356 1.076 + 186GLN HB1 2639 2.137 -0.431 1.055 + 186GLN HB2 2640 1.958 -0.407 1.069 + 186GLN CG 2641 2.076 -0.303 1.219 + 186GLN HG1 2642 1.993 -0.237 1.249 + 186GLN HG2 2643 2.171 -0.245 1.226 + 186GLN CD 2644 2.086 -0.419 1.318 + 186GLN OE1 2645 2.189 -0.439 1.383 + 186GLN NE2 2646 1.978 -0.499 1.330 + 186GLN HE21 2647 1.985 -0.577 1.392 + 186GLN HE22 2648 1.898 -0.481 1.274 + 186GLN C 2649 2.020 -0.308 0.836 + 186GLN O 2650 1.907 -0.280 0.792 + 187ALA N 2651 2.102 -0.389 0.770 + 187ALA HN 2652 2.194 -0.411 0.805 + 187ALA CA 2653 2.059 -0.461 0.652 + 187ALA HA 2654 1.993 -0.397 0.595 + 187ALA CB 2655 2.179 -0.497 0.563 + 187ALA HB1 2656 2.247 -0.567 0.614 + 187ALA HB2 2657 2.235 -0.404 0.539 + 187ALA HB3 2658 2.146 -0.542 0.466 + 187ALA C 2659 1.981 -0.586 0.689 + 187ALA O 2660 1.964 -0.618 0.806 + 188ASN N 2661 1.929 -0.656 0.587 + 188ASN HN 2662 1.937 -0.621 0.495 + 188ASN CA 2663 1.851 -0.777 0.605 + 188ASN HA 2664 1.847 -0.803 0.711 + 188ASN CB 2665 1.709 -0.752 0.549 + 188ASN HB1 2666 1.707 -0.761 0.439 + 188ASN HB2 2667 1.679 -0.648 0.576 + 188ASN CG 2668 1.605 -0.845 0.612 + 188ASN OD1 2669 1.632 -0.923 0.704 + 188ASN ND2 2670 1.480 -0.837 0.561 + 188ASN HD21 2671 1.408 -0.891 0.603 + 188ASN HD22 2672 1.462 -0.771 0.487 + 188ASN C 2673 1.922 -0.892 0.535 + 188ASN O 2674 1.862 -0.993 0.498 + 189VAL N 2675 2.054 -0.878 0.512 + 189VAL HN 2676 2.099 -0.798 0.549 + 189VAL CA 2677 2.140 -0.975 0.444 + 189VAL HA 2678 2.093 -0.995 0.349 + 189VAL CB 2679 2.279 -0.918 0.415 + 189VAL HB 2680 2.266 -0.829 0.349 + 189VAL CG1 2681 2.351 -0.871 0.544 + 189VAL HG11 2682 2.364 -0.955 0.615 + 189VAL HG12 2683 2.295 -0.791 0.595 + 189VAL HG13 2684 2.452 -0.833 0.520 + 189VAL CG2 2685 2.365 -1.021 0.339 + 189VAL HG21 2686 2.309 -1.064 0.254 + 189VAL HG22 2687 2.395 -1.105 0.406 + 189VAL HG23 2688 2.458 -0.973 0.301 + 189VAL C 2689 2.146 -1.109 0.514 + 189VAL O 2690 2.147 -1.215 0.449 + 190GLU N 2691 2.148 -1.113 0.649 + 190GLU HN 2692 2.146 -1.027 0.702 + 190GLU CA 2693 2.143 -1.236 0.724 + 190GLU HA 2694 2.222 -1.299 0.685 + 190GLU CB 2695 2.170 -1.216 0.874 + 190GLU HB1 2696 2.153 -1.312 0.929 + 190GLU HB2 2697 2.096 -1.143 0.913 + 190GLU CG 2698 2.314 -1.169 0.905 + 190GLU HG1 2699 2.338 -1.080 0.844 + 190GLU HG2 2700 2.385 -1.250 0.879 + 190GLU CD 2701 2.331 -1.131 1.052 + 190GLU OE1 2702 2.289 -1.211 1.140 + 190GLU OE2 2703 2.384 -1.020 1.078 + 190GLU C 2704 2.015 -1.314 0.706 + 190GLU O 2705 1.903 -1.267 0.739 + 191GLY N 2706 2.023 -1.436 0.654 + 191GLY HN 2707 2.114 -1.468 0.623 + 191GLY CA 2708 1.908 -1.521 0.627 + 191GLY HA1 2709 1.836 -1.510 0.707 + 191GLY HA2 2710 1.944 -1.621 0.615 + 191GLY C 2711 1.837 -1.486 0.500 + 191GLY O 2712 1.717 -1.513 0.487 + 192TRP N 2713 1.909 -1.428 0.403 + 192TRP HN 2714 2.006 -1.407 0.416 + 192TRP CA 2715 1.853 -1.387 0.276 + 192TRP HA 2716 1.752 -1.354 0.294 + 192TRP CB 2717 1.933 -1.267 0.218 + 192TRP HB1 2718 2.037 -1.300 0.198 + 192TRP HB2 2719 1.938 -1.190 0.299 + 192TRP CG 2720 1.876 -1.202 0.096 + 192TRP CD1 2721 1.905 -1.232 -0.035 + 192TRP HD1 2722 1.971 -1.313 -0.065 + 192TRP NE1 2723 1.835 -1.149 -0.118 + 192TRP HE1 2724 1.835 -1.151 -0.217 + 192TRP CE2 2725 1.758 -1.064 -0.044 + 192TRP CD2 2726 1.782 -1.094 0.093 + 192TRP CE3 2727 1.717 -1.019 0.191 + 192TRP HE3 2728 1.733 -1.040 0.296 + 192TRP CZ3 2729 1.628 -0.918 0.153 + 192TRP HZ3 2730 1.574 -0.862 0.228 + 192TRP CZ2 2731 1.671 -0.963 -0.082 + 192TRP HZ2 2732 1.651 -0.943 -0.186 + 192TRP CH2 2733 1.605 -0.891 0.018 + 192TRP HH2 2734 1.533 -0.814 -0.009 + 192TRP C 2735 1.847 -1.501 0.176 + 192TRP O 2736 1.946 -1.561 0.139 + 193GLU N 2737 1.723 -1.529 0.129 + 193GLU HN 2738 1.645 -1.479 0.165 + 193GLU CA 2739 1.697 -1.627 0.026 + 193GLU HA 2740 1.786 -1.684 0.003 + 193GLU CB 2741 1.588 -1.728 0.071 + 193GLU HB1 2742 1.552 -1.787 -0.016 + 193GLU HB2 2743 1.502 -1.670 0.111 + 193GLU CG 2744 1.635 -1.827 0.181 + 193GLU HG1 2745 1.548 -1.886 0.215 + 193GLU HG2 2746 1.677 -1.770 0.267 + 193GLU CD 2747 1.741 -1.928 0.136 + 193GLU OE1 2748 1.720 -1.990 0.026 + 193GLU OE2 2749 1.835 -1.953 0.213 + 193GLU C 2750 1.649 -1.553 -0.096 + 193GLU O 2751 1.539 -1.490 -0.088 + 194PRO N 2752 1.717 -1.546 -0.208 + 194PRO CD 2753 1.856 -1.594 -0.222 + 194PRO HD1 2754 1.852 -1.705 -0.233 + 194PRO HD2 2755 1.918 -1.565 -0.135 + 194PRO CA 2756 1.666 -1.498 -0.335 + 194PRO HA 2757 1.649 -1.391 -0.323 + 194PRO CB 2758 1.777 -1.528 -0.436 + 194PRO HB1 2759 1.782 -1.452 -0.516 + 194PRO HB2 2760 1.763 -1.628 -0.482 + 194PRO CG 2761 1.904 -1.530 -0.351 + 194PRO HG1 2762 1.986 -1.586 -0.400 + 194PRO HG2 2763 1.936 -1.425 -0.331 + 194PRO C 2764 1.531 -1.556 -0.377 + 194PRO O 2765 1.507 -1.677 -0.362 + 195SER N 2766 1.441 -1.472 -0.429 + 195SER HN 2767 1.457 -1.373 -0.434 + 195SER CA 2768 1.317 -1.517 -0.490 + 195SER HA 2769 1.269 -1.583 -0.420 + 195SER CB 2770 1.218 -1.402 -0.520 + 195SER HB1 2771 1.127 -1.440 -0.572 + 195SER HB2 2772 1.268 -1.326 -0.584 + 195SER OG 2773 1.177 -1.343 -0.397 + 195SER HG1 2774 1.152 -1.251 -0.418 + 195SER C 2775 1.341 -1.596 -0.617 + 195SER O 2776 1.431 -1.570 -0.695 + 196SER N 2777 1.257 -1.699 -0.640 + 196SER HN 2778 1.184 -1.722 -0.576 + 196SER CA 2779 1.281 -1.794 -0.748 + 196SER HA 2780 1.387 -1.803 -0.766 + 196SER CB 2781 1.224 -1.933 -0.711 + 196SER HB1 2782 1.247 -2.007 -0.790 + 196SER HB2 2783 1.113 -1.927 -0.701 + 196SER OG 2784 1.279 -1.978 -0.586 + 196SER HG1 2785 1.374 -1.988 -0.600 + 196SER C 2786 1.215 -1.751 -0.877 + 196SER O 2787 1.247 -1.802 -0.984 + 197ASN N 2788 1.122 -1.654 -0.869 + 197ASN HN 2789 1.096 -1.614 -0.781 + 197ASN CA 2790 1.045 -1.605 -0.982 + 197ASN HA 2791 1.078 -1.653 -1.073 + 197ASN CB 2792 0.894 -1.634 -0.960 + 197ASN HB1 2793 0.883 -1.743 -0.945 + 197ASN HB2 2794 0.837 -1.604 -1.051 + 197ASN CG 2795 0.830 -1.567 -0.838 + 197ASN OD1 2796 0.899 -1.523 -0.743 + 197ASN ND2 2797 0.696 -1.559 -0.837 + 197ASN HD21 2798 0.648 -1.519 -0.759 + 197ASN HD22 2799 0.644 -1.589 -0.918 + 197ASN C 2800 1.066 -1.456 -1.003 + 197ASN O 2801 1.002 -1.398 -1.090 + 198ASN N 2802 1.153 -1.391 -0.925 + 198ASN HN 2803 1.210 -1.440 -0.859 + 198ASN CA 2804 1.173 -1.249 -0.933 + 198ASN HA 2805 1.146 -1.214 -1.032 + 198ASN CB 2806 1.086 -1.175 -0.827 + 198ASN HB1 2807 1.121 -1.203 -0.725 + 198ASN HB2 2808 0.982 -1.212 -0.838 + 198ASN CG 2809 1.088 -1.022 -0.837 + 198ASN OD1 2810 1.184 -0.961 -0.887 + 198ASN ND2 2811 0.979 -0.957 -0.790 + 198ASN HD21 2812 0.973 -0.859 -0.805 + 198ASN HD22 2813 0.898 -1.009 -0.765 + 198ASN C 2814 1.322 -1.225 -0.916 + 198ASN O 2815 1.388 -1.280 -0.831 + 199ALA N 2816 1.377 -1.140 -1.004 + 199ALA HN 2817 1.317 -1.092 -1.068 + 199ALA CA 2818 1.519 -1.119 -1.017 + 199ALA HA 2819 1.572 -1.205 -0.979 + 199ALA CB 2820 1.549 -1.098 -1.166 + 199ALA HB1 2821 1.494 -1.010 -1.204 + 199ALA HB2 2822 1.517 -1.187 -1.223 + 199ALA HB3 2823 1.658 -1.082 -1.184 + 199ALA C 2824 1.566 -0.998 -0.939 + 199ALA O 2825 1.683 -0.961 -0.947 + 200ASN N 2826 1.476 -0.933 -0.862 + 200ASN HN 2827 1.380 -0.962 -0.863 + 200ASN CA 2828 1.510 -0.815 -0.785 + 200ASN HA 2829 1.617 -0.801 -0.783 + 200ASN CB 2830 1.440 -0.691 -0.846 + 200ASN HB1 2831 1.455 -0.601 -0.783 + 200ASN HB2 2832 1.331 -0.709 -0.857 + 200ASN CG 2833 1.496 -0.661 -0.984 + 200ASN OD1 2834 1.428 -0.664 -1.087 + 200ASN ND2 2835 1.627 -0.629 -0.990 + 200ASN HD21 2836 1.660 -0.605 -1.082 + 200ASN HD22 2837 1.685 -0.644 -0.911 + 200ASN C 2838 1.471 -0.827 -0.638 + 200ASN O 2839 1.494 -0.735 -0.561 + 201THR N 2840 1.416 -0.943 -0.594 + 201THR HN 2841 1.406 -1.022 -0.653 + 201THR CA 2842 1.365 -0.959 -0.458 + 201THR HA 2843 1.402 -0.878 -0.396 + 201THR CB 2844 1.212 -0.961 -0.444 + 201THR HB 2845 1.183 -0.967 -0.336 + 201THR OG1 2846 1.150 -1.069 -0.513 + 201THR HG1 2847 1.056 -1.053 -0.501 + 201THR CG2 2848 1.155 -0.830 -0.500 + 201THR HG21 2849 1.180 -0.816 -0.607 + 201THR HG22 2850 1.196 -0.745 -0.442 + 201THR HG23 2851 1.044 -0.826 -0.490 + 201THR C 2852 1.419 -1.085 -0.396 + 201THR O 2853 1.462 -1.179 -0.463 + 202GLY N 2854 1.417 -1.088 -0.262 + 202GLY HN 2855 1.383 -1.011 -0.208 + 202GLY CA 2856 1.443 -1.206 -0.184 + 202GLY HA1 2857 1.549 -1.213 -0.164 + 202GLY HA2 2858 1.400 -1.293 -0.232 + 202GLY C 2859 1.372 -1.187 -0.056 + 202GLY O 2860 1.300 -1.088 -0.038 + 203ILE N 2861 1.389 -1.281 0.036 + 203ILE HN 2862 1.447 -1.361 0.015 + 203ILE CA 2863 1.327 -1.279 0.167 + 203ILE HA 2864 1.277 -1.184 0.184 + 203ILE CB 2865 1.225 -1.392 0.184 + 203ILE HB 2866 1.275 -1.488 0.157 + 203ILE CG2 2867 1.177 -1.401 0.331 + 203ILE HG21 2868 1.131 -1.306 0.362 + 203ILE HG22 2869 1.261 -1.425 0.400 + 203ILE HG23 2870 1.102 -1.482 0.343 + 203ILE CG1 2871 1.107 -1.371 0.086 + 203ILE HG11 2872 1.146 -1.361 -0.017 + 203ILE HG12 2873 1.058 -1.274 0.112 + 203ILE CD 2874 1.003 -1.484 0.088 + 203ILE HD1 2875 0.952 -1.490 0.187 + 203ILE HD2 2876 1.052 -1.582 0.068 + 203ILE HD3 2877 0.925 -1.467 0.011 + 203ILE C 2878 1.439 -1.289 0.267 + 203ILE O 2879 1.514 -1.386 0.268 + 204GLY N 2880 1.455 -1.186 0.353 + 204GLY HN 2881 1.395 -1.106 0.347 + 204GLY CA 2882 1.553 -1.185 0.460 + 204GLY HA1 2883 1.576 -1.082 0.481 + 204GLY HA2 2884 1.642 -1.238 0.428 + 204GLY C 2885 1.508 -1.248 0.588 + 204GLY O 2886 1.400 -1.312 0.599 + 205GLY N 2887 1.589 -1.233 0.693 + 205GLY HN 2888 1.674 -1.180 0.683 + 205GLY CA 2889 1.564 -1.293 0.824 + 205GLY HA1 2890 1.660 -1.299 0.874 + 205GLY HA2 2891 1.518 -1.389 0.810 + 205GLY C 2892 1.475 -1.211 0.912 + 205GLY O 2893 1.411 -1.265 1.003 + 206HSD N 2894 1.469 -1.079 0.891 + 206HSD HN 2895 1.522 -1.038 0.817 + 206HSD CA 2896 1.389 -0.988 0.970 + 206HSD HA 2897 1.348 -1.038 1.057 + 206HSD CB 2898 1.470 -0.865 1.016 + 206HSD HB1 2899 1.407 -0.797 1.077 + 206HSD HB2 2900 1.505 -0.809 0.926 + 206HSD ND1 2901 1.710 -0.832 1.092 + 206HSD HD1 2902 1.730 -0.754 1.033 + 206HSD CG 2903 1.592 -0.901 1.097 + 206HSD CE1 2904 1.798 -0.896 1.174 + 206HSD HE1 2905 1.899 -0.861 1.194 + 206HSD NE2 2906 1.744 -1.003 1.229 + 206HSD CD2 2907 1.613 -1.005 1.183 + 206HSD HD2 2908 1.544 -1.081 1.217 + 206HSD C 2909 1.273 -0.937 0.888 + 206HSD O 2910 1.279 -0.933 0.765 + 207GLY N 2911 1.164 -0.896 0.956 + 207GLY HN 2912 1.162 -0.906 1.056 + 207GLY CA 2913 1.050 -0.829 0.896 + 207GLY HA1 2914 0.964 -0.893 0.905 + 207GLY HA2 2915 1.072 -0.801 0.794 + 207GLY C 2916 1.022 -0.701 0.971 + 207GLY O 2917 1.087 -0.670 1.069 + 208SER N 2918 0.922 -0.624 0.924 + 208SER HN 2919 0.871 -0.651 0.843 + 208SER CA 2920 0.890 -0.495 0.986 + 208SER HA 2921 0.929 -0.492 1.087 + 208SER CB 2922 0.952 -0.380 0.903 + 208SER HB1 2923 0.903 -0.375 0.803 + 208SER HB2 2924 1.059 -0.406 0.886 + 208SER OG 2925 0.948 -0.252 0.966 + 208SER HG1 2926 0.939 -0.189 0.892 + 208SER C 2927 0.740 -0.480 0.998 + 208SER O 2928 0.671 -0.447 0.900 + 209CYS N 2929 0.683 -0.503 1.117 + 209CYS HN 2930 0.741 -0.519 1.197 + 209CYS CA 2931 0.540 -0.498 1.143 + 209CYS HA 2932 0.485 -0.530 1.055 + 209CYS CB 2933 0.500 -0.585 1.266 + 209CYS HB1 2934 0.395 -0.563 1.296 + 209CYS HB2 2935 0.564 -0.555 1.352 + 209CYS SG 2936 0.512 -0.765 1.247 + 209CYS C 2937 0.496 -0.357 1.179 + 209CYS O 2938 0.565 -0.287 1.251 + 210CYS N 2939 0.376 -0.315 1.132 + 210CYS HN 2940 0.326 -0.366 1.061 + 210CYS CA 2941 0.301 -0.208 1.196 + 210CYS HA 2942 0.300 -0.229 1.302 + 210CYS CB 2943 0.357 -0.064 1.176 + 210CYS HB1 2944 0.461 -0.064 1.215 + 210CYS HB2 2945 0.300 0.007 1.240 + 210CYS SG 2946 0.359 -0.001 1.006 + 210CYS C 2947 0.157 -0.213 1.152 + 210CYS O 2948 0.122 -0.283 1.057 + 211SER N 2949 0.068 -0.141 1.223 + 211SER HN 2950 0.101 -0.085 1.299 + 211SER CA 2951 -0.072 -0.126 1.186 + 211SER HA 2952 -0.115 -0.225 1.177 + 211SER CB 2953 -0.154 -0.046 1.291 + 211SER HB1 2954 -0.261 -0.038 1.260 + 211SER HB2 2955 -0.112 0.057 1.299 + 211SER OG 2956 -0.148 -0.109 1.419 + 211SER HG1 2957 -0.054 -0.115 1.439 + 211SER C 2958 -0.094 -0.056 1.053 + 211SER O 2959 -0.018 0.034 1.016 + 212GLU N 2960 -0.200 -0.095 0.980 + 212GLU HN 2961 -0.264 -0.164 1.013 + 212GLU CA 2962 -0.220 -0.056 0.843 + 212GLU HA 2963 -0.169 0.038 0.824 + 212GLU CB 2964 -0.159 -0.163 0.749 + 212GLU HB1 2965 -0.192 -0.264 0.783 + 212GLU HB2 2966 -0.049 -0.159 0.762 + 212GLU CG 2967 -0.193 -0.152 0.599 + 212GLU HG1 2968 -0.180 -0.048 0.562 + 212GLU HG2 2969 -0.297 -0.184 0.576 + 212GLU CD 2970 -0.098 -0.243 0.521 + 212GLU OE1 2971 -0.087 -0.364 0.557 + 212GLU OE2 2972 -0.028 -0.190 0.431 + 212GLU C 2973 -0.366 -0.032 0.813 + 212GLU O 2974 -0.455 -0.100 0.865 + 213MET N 2975 -0.395 0.071 0.732 + 213MET HN 2976 -0.319 0.123 0.691 + 213MET CA 2977 -0.528 0.101 0.687 + 213MET HA 2978 -0.598 0.024 0.718 + 213MET CB 2979 -0.572 0.241 0.737 + 213MET HB1 2980 -0.505 0.318 0.695 + 213MET HB2 2981 -0.558 0.247 0.847 + 213MET CG 2982 -0.718 0.278 0.701 + 213MET HG1 2983 -0.728 0.282 0.591 + 213MET HG2 2984 -0.736 0.381 0.739 + 213MET SD 2985 -0.841 0.165 0.771 + 213MET CE 2986 -0.922 0.121 0.616 + 213MET HE1 2987 -0.854 0.060 0.553 + 213MET HE2 2988 -0.952 0.211 0.558 + 213MET HE3 2989 -1.013 0.059 0.634 + 213MET C 2990 -0.527 0.105 0.536 + 213MET O 2991 -0.484 0.204 0.477 + 214ASP N 2992 -0.583 0.003 0.469 + 214ASP HN 2993 -0.618 -0.080 0.513 + 214ASP CA 2994 -0.603 0.006 0.326 + 214ASP HA 2995 -0.522 0.062 0.280 + 214ASP CB 2996 -0.610 -0.134 0.263 + 214ASP HB1 2997 -0.666 -0.133 0.166 + 214ASP HB2 2998 -0.658 -0.207 0.331 + 214ASP CG 2999 -0.471 -0.180 0.227 + 214ASP OD1 3000 -0.408 -0.106 0.146 + 214ASP OD2 3001 -0.431 -0.289 0.269 + 214ASP C 3002 -0.729 0.081 0.295 + 214ASP O 3003 -0.842 0.031 0.305 + 215ILE N 3004 -0.715 0.209 0.259 + 215ILE HN 3005 -0.623 0.247 0.256 + 215ILE CA 3006 -0.823 0.289 0.205 + 215ILE HA 3007 -0.906 0.285 0.275 + 215ILE CB 3008 -0.780 0.434 0.182 + 215ILE HB 3009 -0.698 0.435 0.106 + 215ILE CG2 3010 -0.897 0.517 0.123 + 215ILE HG21 3011 -0.986 0.507 0.189 + 215ILE HG22 3012 -0.924 0.481 0.022 + 215ILE HG23 3013 -0.867 0.623 0.116 + 215ILE CG1 3014 -0.721 0.500 0.309 + 215ILE HG11 3015 -0.676 0.597 0.277 + 215ILE HG12 3016 -0.637 0.438 0.348 + 215ILE CD 3017 -0.823 0.526 0.420 + 215ILE HD1 3018 -0.874 0.431 0.448 + 215ILE HD2 3019 -0.900 0.599 0.388 + 215ILE HD3 3020 -0.771 0.565 0.510 + 215ILE C 3021 -0.873 0.232 0.073 + 215ILE O 3022 -0.991 0.224 0.046 + 216TRP N 3023 -0.775 0.194 -0.011 + 216TRP HN 3024 -0.679 0.197 0.015 + 216TRP CA 3025 -0.803 0.156 -0.147 + 216TRP HA 3026 -0.901 0.112 -0.154 + 216TRP CB 3027 -0.787 0.283 -0.234 + 216TRP HB1 3028 -0.681 0.317 -0.229 + 216TRP HB2 3029 -0.847 0.362 -0.185 + 216TRP CG 3030 -0.830 0.275 -0.377 + 216TRP CD1 3031 -0.750 0.287 -0.488 + 216TRP HD1 3032 -0.642 0.287 -0.486 + 216TRP NE1 3033 -0.829 0.287 -0.601 + 216TRP HE1 3034 -0.798 0.276 -0.693 + 216TRP CE2 3035 -0.960 0.272 -0.565 + 216TRP CD2 3036 -0.965 0.263 -0.424 + 216TRP CE3 3037 -1.087 0.245 -0.360 + 216TRP HE3 3038 -1.093 0.233 -0.253 + 216TRP CZ3 3039 -1.202 0.234 -0.438 + 216TRP HZ3 3040 -1.297 0.212 -0.390 + 216TRP CZ2 3041 -1.075 0.263 -0.642 + 216TRP HZ2 3042 -1.071 0.266 -0.750 + 216TRP CH2 3043 -1.196 0.243 -0.577 + 216TRP HH2 3044 -1.287 0.229 -0.634 + 216TRP C 3045 -0.700 0.055 -0.190 + 216TRP O 3046 -0.581 0.078 -0.181 + 217GLU N 3047 -0.750 -0.057 -0.244 + 217GLU HN 3048 -0.848 -0.075 -0.243 + 217GLU CA 3049 -0.672 -0.149 -0.321 + 217GLU HA 3050 -0.581 -0.105 -0.358 + 217GLU CB 3051 -0.646 -0.280 -0.244 + 217GLU HB1 3052 -0.604 -0.356 -0.313 + 217GLU HB2 3053 -0.743 -0.319 -0.206 + 217GLU CG 3054 -0.552 -0.261 -0.124 + 217GLU HG1 3055 -0.596 -0.193 -0.047 + 217GLU HG2 3056 -0.454 -0.217 -0.154 + 217GLU CD 3057 -0.529 -0.394 -0.062 + 217GLU OE1 3058 -0.615 -0.459 0.007 + 217GLU OE2 3059 -0.407 -0.450 -0.087 + 217GLU HE2 3060 -0.393 -0.518 -0.022 + 217GLU C 3061 -0.763 -0.180 -0.435 + 217GLU O 3062 -0.873 -0.228 -0.414 + 218ALA N 3063 -0.724 -0.148 -0.559 + 218ALA HN 3064 -0.634 -0.110 -0.579 + 218ALA CA 3065 -0.817 -0.167 -0.667 + 218ALA HA 3066 -0.866 -0.263 -0.653 + 218ALA CB 3067 -0.924 -0.055 -0.672 + 218ALA HB1 3068 -0.878 0.041 -0.700 + 218ALA HB2 3069 -0.972 -0.044 -0.573 + 218ALA HB3 3070 -1.003 -0.080 -0.745 + 218ALA C 3071 -0.750 -0.174 -0.801 + 218ALA O 3072 -0.638 -0.127 -0.825 + 219ASN N 3073 -0.824 -0.233 -0.894 + 219ASN HN 3074 -0.911 -0.275 -0.867 + 219ASN CA 3075 -0.798 -0.225 -1.035 + 219ASN HA 3076 -0.734 -0.140 -1.054 + 219ASN CB 3077 -0.727 -0.353 -1.089 + 219ASN HB1 3078 -0.626 -0.354 -1.043 + 219ASN HB2 3079 -0.714 -0.349 -1.198 + 219ASN CG 3080 -0.799 -0.484 -1.054 + 219ASN OD1 3081 -0.920 -0.489 -1.039 + 219ASN ND2 3082 -0.718 -0.594 -1.044 + 219ASN HD21 3083 -0.756 -0.684 -1.025 + 219ASN HD22 3084 -0.619 -0.581 -1.046 + 219ASN C 3085 -0.932 -0.190 -1.097 + 219ASN O 3086 -1.022 -0.138 -1.031 + 220SER N 3087 -0.949 -0.214 -1.228 + 220SER HN 3088 -0.875 -0.250 -1.284 + 220SER CA 3089 -1.076 -0.185 -1.293 + 220SER HA 3090 -1.112 -0.091 -1.254 + 220SER CB 3091 -1.063 -0.170 -1.447 + 220SER HB1 3092 -0.990 -0.088 -1.467 + 220SER HB2 3093 -1.160 -0.139 -1.491 + 220SER OG 3094 -1.016 -0.288 -1.512 + 220SER HG1 3095 -0.925 -0.300 -1.482 + 220SER C 3096 -1.185 -0.287 -1.264 + 220SER O 3097 -1.302 -0.261 -1.294 + 221ILE N 3098 -1.150 -0.404 -1.206 + 221ILE HN 3099 -1.056 -0.420 -1.176 + 221ILE CA 3100 -1.242 -0.514 -1.186 + 221ILE HA 3101 -1.328 -0.502 -1.250 + 221ILE CB 3102 -1.174 -0.647 -1.221 + 221ILE HB 3103 -1.085 -0.662 -1.154 + 221ILE CG2 3104 -1.271 -0.766 -1.195 + 221ILE HG21 3105 -1.367 -0.749 -1.246 + 221ILE HG22 3106 -1.290 -0.778 -1.086 + 221ILE HG23 3107 -1.226 -0.860 -1.232 + 221ILE CG1 3108 -1.121 -0.647 -1.367 + 221ILE HG11 3109 -1.077 -0.747 -1.387 + 221ILE HG12 3110 -1.039 -0.573 -1.376 + 221ILE CD 3111 -1.227 -0.618 -1.474 + 221ILE HD1 3112 -1.270 -0.517 -1.459 + 221ILE HD2 3113 -1.309 -0.693 -1.469 + 221ILE HD3 3114 -1.181 -0.622 -1.575 + 221ILE C 3115 -1.298 -0.516 -1.045 + 221ILE O 3116 -1.418 -0.527 -1.026 + 222SER N 3117 -1.211 -0.500 -0.942 + 222SER HN 3118 -1.113 -0.485 -0.959 + 222SER CA 3119 -1.252 -0.510 -0.803 + 222SER HA 3120 -1.357 -0.487 -0.795 + 222SER CB 3121 -1.227 -0.651 -0.742 + 222SER HB1 3122 -1.255 -0.652 -0.634 + 222SER HB2 3123 -1.120 -0.677 -0.750 + 222SER OG 3124 -1.306 -0.752 -0.806 + 222SER HG1 3125 -1.313 -0.825 -0.742 + 222SER C 3126 -1.180 -0.408 -0.718 + 222SER O 3127 -1.081 -0.347 -0.762 + 223GLU N 3128 -1.231 -0.384 -0.596 + 223GLU HN 3129 -1.310 -0.434 -0.560 + 223GLU CA 3130 -1.177 -0.289 -0.501 + 223GLU HA 3131 -1.070 -0.286 -0.514 + 223GLU CB 3132 -1.236 -0.146 -0.517 + 223GLU HB1 3133 -1.211 -0.116 -0.622 + 223GLU HB2 3134 -1.183 -0.074 -0.450 + 223GLU CG 3135 -1.391 -0.132 -0.501 + 223GLU HG1 3136 -1.439 -0.231 -0.512 + 223GLU HG2 3137 -1.426 -0.069 -0.585 + 223GLU CD 3138 -1.446 -0.064 -0.375 + 223GLU OE1 3139 -1.368 -0.014 -0.287 + 223GLU OE2 3140 -1.569 -0.050 -0.366 + 223GLU C 3141 -1.203 -0.341 -0.361 + 223GLU O 3142 -1.288 -0.428 -0.341 + 224ALA N 3143 -1.126 -0.293 -0.261 + 224ALA HN 3144 -1.055 -0.225 -0.279 + 224ALA CA 3145 -1.139 -0.336 -0.124 + 224ALA HA 3146 -1.243 -0.359 -0.105 + 224ALA CB 3147 -1.053 -0.462 -0.096 + 224ALA HB1 3148 -0.945 -0.441 -0.112 + 224ALA HB2 3149 -1.084 -0.544 -0.164 + 224ALA HB3 3150 -1.067 -0.497 0.009 + 224ALA C 3151 -1.101 -0.224 -0.028 + 224ALA O 3152 -1.028 -0.130 -0.062 + 225LEU N 3153 -1.156 -0.231 0.094 + 225LEU HN 3154 -1.217 -0.308 0.114 + 225LEU CA 3155 -1.133 -0.140 0.204 + 225LEU HA 3156 -1.045 -0.080 0.186 + 225LEU CB 3157 -1.260 -0.051 0.223 + 225LEU HB1 3158 -1.348 -0.120 0.214 + 225LEU HB2 3159 -1.265 0.019 0.137 + 225LEU CG 3160 -1.276 0.027 0.356 + 225LEU HG 3161 -1.271 -0.046 0.440 + 225LEU CD1 3162 -1.166 0.131 0.376 + 225LEU HD11 3163 -1.166 0.206 0.294 + 225LEU HD12 3164 -1.066 0.081 0.376 + 225LEU HD13 3165 -1.178 0.183 0.473 + 225LEU CD2 3166 -1.414 0.094 0.363 + 225LEU HD21 3167 -1.494 0.016 0.355 + 225LEU HD22 3168 -1.426 0.166 0.280 + 225LEU HD23 3169 -1.427 0.146 0.460 + 225LEU C 3170 -1.107 -0.223 0.328 + 225LEU O 3171 -1.197 -0.294 0.374 + 226THR N 3172 -0.985 -0.218 0.384 + 226THR HN 3173 -0.914 -0.159 0.347 + 226THR CA 3174 -0.942 -0.317 0.483 + 226THR HA 3175 -1.028 -0.371 0.521 + 226THR CB 3176 -0.849 -0.423 0.424 + 226THR HB 3177 -0.745 -0.385 0.409 + 226THR OG1 3178 -0.896 -0.469 0.298 + 226THR HG1 3179 -0.824 -0.523 0.263 + 226THR CG2 3180 -0.845 -0.544 0.518 + 226THR HG21 3181 -0.946 -0.585 0.536 + 226THR HG22 3182 -0.798 -0.517 0.614 + 226THR HG23 3183 -0.783 -0.625 0.473 + 226THR C 3184 -0.870 -0.251 0.600 + 226THR O 3185 -0.763 -0.188 0.579 + 227PRO N 3186 -0.914 -0.257 0.724 + 227PRO CD 3187 -1.057 -0.266 0.758 + 227PRO HD1 3188 -1.097 -0.365 0.729 + 227PRO HD2 3189 -1.112 -0.185 0.706 + 227PRO CA 3190 -0.832 -0.221 0.839 + 227PRO HA 3191 -0.758 -0.146 0.813 + 227PRO CB 3192 -0.934 -0.171 0.943 + 227PRO HB1 3193 -0.951 -0.063 0.926 + 227PRO HB2 3194 -0.900 -0.186 1.047 + 227PRO CG 3195 -1.063 -0.248 0.910 + 227PRO HG1 3196 -1.060 -0.348 0.959 + 227PRO HG2 3197 -1.153 -0.193 0.943 + 227PRO C 3198 -0.757 -0.343 0.891 + 227PRO O 3199 -0.813 -0.453 0.895 + 228HSD N 3200 -0.631 -0.325 0.936 + 228HSD HN 3201 -0.586 -0.236 0.927 + 228HSD CA 3202 -0.549 -0.431 0.990 + 228HSD HA 3203 -0.605 -0.524 0.995 + 228HSD CB 3204 -0.426 -0.458 0.900 + 228HSD HB1 3205 -0.357 -0.531 0.948 + 228HSD HB2 3206 -0.371 -0.364 0.881 + 228HSD ND1 3207 -0.461 -0.649 0.739 + 228HSD HD1 3208 -0.425 -0.721 0.798 + 228HSD CG 3209 -0.468 -0.515 0.769 + 228HSD CE1 3210 -0.493 -0.661 0.608 + 228HSD HE1 3211 -0.493 -0.756 0.554 + 228HSD NE2 3212 -0.520 -0.545 0.554 + 228HSD CD2 3213 -0.501 -0.452 0.654 + 228HSD HD2 3214 -0.512 -0.346 0.631 + 228HSD C 3215 -0.495 -0.394 1.128 + 228HSD O 3216 -0.414 -0.301 1.139 + 229PRO N 3217 -0.533 -0.460 1.236 + 229PRO CD 3218 -0.654 -0.543 1.245 + 229PRO HD1 3219 -0.647 -0.631 1.177 + 229PRO HD2 3220 -0.742 -0.481 1.218 + 229PRO CA 3221 -0.476 -0.433 1.367 + 229PRO HA 3222 -0.449 -0.329 1.376 + 229PRO CB 3223 -0.587 -0.476 1.465 + 229PRO HB1 3224 -0.656 -0.390 1.481 + 229PRO HB2 3225 -0.549 -0.509 1.564 + 229PRO CG 3226 -0.662 -0.587 1.391 + 229PRO HG1 3227 -0.607 -0.683 1.401 + 229PRO HG2 3228 -0.766 -0.601 1.426 + 229PRO C 3229 -0.351 -0.515 1.388 + 229PRO O 3230 -0.333 -0.623 1.331 + 230CYS N 3231 -0.261 -0.465 1.472 + 230CYS HN 3232 -0.275 -0.376 1.514 + 230CYS CA 3233 -0.145 -0.539 1.515 + 230CYS HA 3234 -0.159 -0.645 1.497 + 230CYS CB 3235 -0.014 -0.488 1.450 + 230CYS HB1 3236 0.072 -0.548 1.486 + 230CYS HB2 3237 0.003 -0.382 1.480 + 230CYS SG 3238 -0.019 -0.491 1.269 + 230CYS C 3239 -0.138 -0.518 1.664 + 230CYS O 3240 -0.186 -0.417 1.717 + 231THR N 3241 -0.079 -0.613 1.738 + 231THR HN 3242 -0.042 -0.696 1.695 + 231THR CA 3243 -0.064 -0.602 1.883 + 231THR HA 3244 -0.163 -0.586 1.923 + 231THR CB 3245 -0.010 -0.729 1.947 + 231THR HB 3246 -0.002 -0.718 2.058 + 231THR OG1 3247 0.116 -0.766 1.894 + 231THR HG1 3248 0.181 -0.701 1.922 + 231THR CG2 3249 -0.108 -0.845 1.917 + 231THR HG21 3250 -0.112 -0.866 1.808 + 231THR HG22 3251 -0.210 -0.820 1.952 + 231THR HG23 3252 -0.074 -0.937 1.969 + 231THR C 3253 0.019 -0.482 1.925 + 231THR O 3254 -0.013 -0.408 2.019 + 232THR N 3255 0.127 -0.456 1.848 + 232THR HN 3256 0.145 -0.514 1.769 + 232THR CA 3257 0.213 -0.340 1.861 + 232THR HA 3258 0.196 -0.292 1.956 + 232THR CB 3259 0.362 -0.373 1.851 + 232THR HB 3260 0.384 -0.425 1.755 + 232THR OG1 3261 0.400 -0.457 1.959 + 232THR HG1 3262 0.486 -0.498 1.930 + 232THR CG2 3263 0.447 -0.245 1.863 + 232THR HG21 3264 0.424 -0.191 1.957 + 232THR HG22 3265 0.431 -0.178 1.776 + 232THR HG23 3266 0.554 -0.273 1.865 + 232THR C 3267 0.173 -0.246 1.750 + 232THR O 3268 0.177 -0.280 1.632 + 233VAL N 3269 0.123 -0.126 1.786 + 233VAL HN 3270 0.121 -0.101 1.882 + 233VAL CA 3271 0.065 -0.031 1.692 + 233VAL HA 3272 -0.013 -0.082 1.638 + 233VAL CB 3273 0.001 0.086 1.768 + 233VAL HB 3274 0.076 0.131 1.837 + 233VAL CG1 3275 -0.050 0.197 1.673 + 233VAL HG11 3276 -0.116 0.152 1.595 + 233VAL HG12 3277 0.033 0.249 1.621 + 233VAL HG13 3278 -0.109 0.273 1.729 + 233VAL CG2 3279 -0.118 0.031 1.850 + 233VAL HG21 3280 -0.087 -0.048 1.920 + 233VAL HG22 3281 -0.194 -0.013 1.781 + 233VAL HG23 3282 -0.167 0.113 1.907 + 233VAL C 3283 0.162 0.021 1.587 + 233VAL O 3284 0.129 0.026 1.468 + 234GLY N 3285 0.284 0.059 1.628 + 234GLY HN 3286 0.313 0.038 1.722 + 234GLY CA 3287 0.383 0.121 1.542 + 234GLY HA1 3288 0.437 0.190 1.602 + 234GLY HA2 3289 0.335 0.168 1.457 + 234GLY C 3290 0.484 0.025 1.490 + 234GLY O 3291 0.473 -0.095 1.507 + 235GLN N 3292 0.590 0.080 1.427 + 235GLN HN 3293 0.593 0.178 1.410 + 235GLN CA 3294 0.698 0.004 1.369 + 235GLN HA 3295 0.655 -0.063 1.297 + 235GLN CB 3296 0.792 0.101 1.292 + 235GLN HB1 3297 0.843 0.171 1.362 + 235GLN HB2 3298 0.725 0.163 1.227 + 235GLN CG 3299 0.896 0.035 1.197 + 235GLN HG1 3300 0.931 0.112 1.125 + 235GLN HG2 3301 0.844 -0.044 1.139 + 235GLN CD 3302 1.020 -0.023 1.267 + 235GLN OE1 3303 1.085 0.038 1.352 + 235GLN NE2 3304 1.058 -0.145 1.224 + 235GLN HE21 3305 1.144 -0.183 1.263 + 235GLN HE22 3306 1.008 -0.192 1.153 + 235GLN C 3307 0.774 -0.081 1.471 + 235GLN O 3308 0.817 -0.036 1.576 + 236GLU N 3309 0.788 -0.212 1.438 + 236GLU HN 3310 0.746 -0.246 1.354 + 236GLU CA 3311 0.844 -0.312 1.525 + 236GLU HA 3312 0.916 -0.266 1.590 + 236GLU CB 3313 0.731 -0.381 1.608 + 236GLU HB1 3314 0.655 -0.421 1.536 + 236GLU HB2 3315 0.680 -0.301 1.667 + 236GLU CG 3316 0.775 -0.495 1.702 + 236GLU HG1 3317 0.849 -0.458 1.776 + 236GLU HG2 3318 0.820 -0.578 1.645 + 236GLU CD 3319 0.659 -0.555 1.782 + 236GLU OE1 3320 0.566 -0.614 1.720 + 236GLU OE2 3321 0.661 -0.544 1.907 + 236GLU C 3322 0.917 -0.412 1.438 + 236GLU O 3323 0.873 -0.446 1.327 + 237ILE N 3324 1.034 -0.461 1.482 + 237ILE HN 3325 1.068 -0.439 1.573 + 237ILE CA 3326 1.107 -0.565 1.412 + 237ILE HA 3327 1.083 -0.560 1.306 + 237ILE CB 3328 1.258 -0.550 1.426 + 237ILE HB 3329 1.280 -0.444 1.400 + 237ILE CG2 3330 1.303 -0.578 1.571 + 237ILE HG21 3331 1.293 -0.687 1.594 + 237ILE HG22 3332 1.242 -0.522 1.645 + 237ILE HG23 3333 1.410 -0.551 1.585 + 237ILE CG1 3334 1.337 -0.636 1.323 + 237ILE HG11 3335 1.289 -0.623 1.223 + 237ILE HG12 3336 1.329 -0.744 1.350 + 237ILE CD 3337 1.485 -0.597 1.312 + 237ILE HD1 3338 1.538 -0.619 1.407 + 237ILE HD2 3339 1.496 -0.489 1.288 + 237ILE HD3 3340 1.533 -0.656 1.232 + 237ILE C 3341 1.061 -0.701 1.461 + 237ILE O 3342 1.021 -0.718 1.577 + 238CYS N 3343 1.064 -0.801 1.373 + 238CYS HN 3344 1.101 -0.788 1.282 + 238CYS CA 3345 1.015 -0.934 1.403 + 238CYS HA 3346 1.022 -0.953 1.508 + 238CYS CB 3347 0.868 -0.954 1.359 + 238CYS HB1 3348 0.803 -0.908 1.437 + 238CYS HB2 3349 0.842 -1.062 1.355 + 238CYS SG 3350 0.832 -0.873 1.200 + 238CYS HG1 3351 0.845 -0.749 1.247 + 238CYS C 3352 1.107 -1.033 1.336 + 238CYS O 3353 1.184 -0.999 1.248 + 239GLU N 3354 1.101 -1.161 1.383 + 239GLU HN 3355 1.032 -1.189 1.449 + 239GLU CA 3356 1.204 -1.258 1.354 + 239GLU HA 3357 1.285 -1.212 1.299 + 239GLU CB 3358 1.260 -1.318 1.486 + 239GLU HB1 3359 1.340 -1.389 1.458 + 239GLU HB2 3360 1.179 -1.374 1.539 + 239GLU CG 3361 1.320 -1.216 1.585 + 239GLU HG1 3362 1.364 -1.270 1.672 + 239GLU HG2 3363 1.242 -1.146 1.623 + 239GLU CD 3364 1.433 -1.134 1.523 + 239GLU OE1 3365 1.531 -1.199 1.481 + 239GLU OE2 3366 1.424 -1.008 1.527 + 239GLU C 3367 1.152 -1.373 1.271 + 239GLU O 3368 1.051 -1.438 1.306 + 240GLY N 3369 1.222 -1.409 1.162 + 240GLY HN 3370 1.297 -1.349 1.131 + 240GLY CA 3371 1.198 -1.528 1.079 + 240GLY HA1 3372 1.228 -1.613 1.138 + 240GLY HA2 3373 1.258 -1.515 0.990 + 240GLY C 3374 1.056 -1.550 1.035 + 240GLY O 3375 0.987 -1.459 0.992 + 241ASP N 3376 1.004 -1.673 1.048 + 241ASP HN 3377 1.061 -1.751 1.072 + 241ASP CA 3378 0.868 -1.706 1.009 + 241ASP HA 3379 0.837 -1.640 0.929 + 241ASP CB 3380 0.860 -1.852 0.960 + 241ASP HB1 3381 0.757 -1.877 0.929 + 241ASP HB2 3382 0.890 -1.923 1.041 + 241ASP CG 3383 0.955 -1.874 0.842 + 241ASP OD1 3384 0.908 -1.861 0.722 + 241ASP OD2 3385 1.074 -1.891 0.863 + 241ASP C 3386 0.772 -1.679 1.126 + 241ASP O 3387 0.653 -1.714 1.124 + 242GLY N 3388 0.821 -1.610 1.231 + 242GLY HN 3389 0.918 -1.583 1.230 + 242GLY CA 3390 0.743 -1.551 1.338 + 242GLY HA1 3391 0.808 -1.536 1.422 + 242GLY HA2 3392 0.658 -1.615 1.360 + 242GLY C 3393 0.691 -1.416 1.300 + 242GLY O 3394 0.605 -1.361 1.370 + 243CYS N 3395 0.743 -1.357 1.190 + 243CYS HN 3396 0.818 -1.402 1.142 + 243CYS CA 3397 0.693 -1.236 1.127 + 243CYS HA 3398 0.693 -1.157 1.201 + 243CYS CB 3399 0.779 -1.194 1.005 + 243CYS HB1 3400 0.736 -1.102 0.959 + 243CYS HB2 3401 0.774 -1.274 0.928 + 243CYS SG 3402 0.953 -1.162 1.048 + 243CYS HG1 3403 0.986 -1.288 1.071 + 243CYS C 3404 0.550 -1.250 1.079 + 243CYS O 3405 0.468 -1.161 1.097 + 244GLY N 3406 0.518 -1.366 1.019 + 244GLY HN 3407 0.588 -1.437 1.009 + 244GLY CA 3408 0.391 -1.391 0.952 + 244GLY HA1 3409 0.311 -1.356 1.015 + 244GLY HA2 3410 0.387 -1.497 0.932 + 244GLY C 3411 0.379 -1.324 0.819 + 244GLY O 3412 0.478 -1.294 0.752 + 245GLY N 3413 0.253 -1.307 0.775 + 245GLY HN 3414 0.178 -1.341 0.832 + 245GLY CA 3415 0.215 -1.250 0.647 + 245GLY HA1 3416 0.258 -1.151 0.642 + 245GLY HA2 3417 0.107 -1.249 0.642 + 245GLY C 3418 0.264 -1.326 0.527 + 245GLY O 3419 0.295 -1.446 0.531 + 246THR N 3420 0.267 -1.257 0.414 + 246THR HN 3421 0.235 -1.161 0.418 + 246THR CA 3422 0.297 -1.309 0.280 + 246THR HA 3423 0.224 -1.385 0.258 + 246THR CB 3424 0.283 -1.199 0.177 + 246THR HB 3425 0.348 -1.112 0.203 + 246THR OG1 3426 0.147 -1.158 0.175 + 246THR HG1 3427 0.131 -1.100 0.251 + 246THR CG2 3428 0.318 -1.246 0.035 + 246THR HG21 3429 0.257 -1.334 0.007 + 246THR HG22 3430 0.426 -1.271 0.024 + 246THR HG23 3431 0.297 -1.164 -0.038 + 246THR C 3432 0.431 -1.376 0.268 + 246THR O 3433 0.447 -1.479 0.201 + 247TYR N 3434 0.533 -1.321 0.336 + 247TYR HN 3435 0.515 -1.242 0.394 + 247TYR CA 3436 0.671 -1.360 0.322 + 247TYR HA 3437 0.687 -1.403 0.223 + 247TYR CB 3438 0.763 -1.237 0.339 + 247TYR HB1 3439 0.870 -1.265 0.324 + 247TYR HB2 3440 0.752 -1.193 0.441 + 247TYR CG 3441 0.729 -1.131 0.237 + 247TYR CD1 3442 0.780 -1.142 0.107 + 247TYR HD1 3443 0.841 -1.227 0.080 + 247TYR CE1 3444 0.753 -1.044 0.010 + 247TYR HE1 3445 0.794 -1.053 -0.089 + 247TYR CZ 3446 0.673 -0.935 0.043 + 247TYR OH 3447 0.654 -0.837 -0.056 + 247TYR HH 3448 0.743 -0.802 -0.078 + 247TYR CD2 3449 0.648 -1.020 0.269 + 247TYR HD2 3450 0.608 -1.010 0.369 + 247TYR CE2 3451 0.619 -0.923 0.172 + 247TYR HE2 3452 0.557 -0.837 0.196 + 247TYR C 3453 0.714 -1.467 0.422 + 247TYR O 3454 0.831 -1.492 0.440 + 248SER N 3455 0.617 -1.533 0.490 + 248SER HN 3456 0.520 -1.511 0.477 + 248SER CA 3457 0.647 -1.641 0.584 + 248SER HA 3458 0.750 -1.672 0.572 + 248SER CB 3459 0.624 -1.600 0.732 + 248SER HB1 3460 0.653 -1.683 0.800 + 248SER HB2 3461 0.516 -1.577 0.748 + 248SER OG 3462 0.702 -1.484 0.763 + 248SER HG1 3463 0.648 -1.408 0.732 + 248SER C 3464 0.564 -1.763 0.556 + 248SER O 3465 0.455 -1.755 0.495 + 249ASP N 3466 0.610 -1.883 0.595 + 249ASP HN 3467 0.699 -1.891 0.643 + 249ASP CA 3468 0.539 -2.009 0.572 + 249ASP HA 3469 0.515 -2.009 0.467 + 249ASP CB 3470 0.630 -2.134 0.597 + 249ASP HB1 3471 0.729 -2.115 0.550 + 249ASP HB2 3472 0.584 -2.220 0.545 + 249ASP CG 3473 0.654 -2.178 0.742 + 249ASP OD1 3474 0.650 -2.094 0.833 + 249ASP OD2 3475 0.689 -2.299 0.757 + 249ASP C 3476 0.406 -2.017 0.646 + 249ASP O 3477 0.304 -2.067 0.593 + 250ASN N 3478 0.402 -1.966 0.768 + 250ASN HN 3479 0.490 -1.937 0.807 + 250ASN CA 3480 0.285 -1.954 0.851 + 250ASN HA 3481 0.206 -2.014 0.810 + 250ASN CB 3482 0.317 -2.002 0.995 + 250ASN HB1 3483 0.403 -1.944 1.034 + 250ASN HB2 3484 0.347 -2.109 0.991 + 250ASN CG 3485 0.197 -1.987 1.087 + 250ASN OD1 3486 0.084 -1.968 1.044 + 250ASN ND2 3487 0.222 -1.992 1.220 + 250ASN HD21 3488 0.143 -1.975 1.280 + 250ASN HD22 3489 0.316 -1.996 1.251 + 250ASN C 3490 0.241 -1.809 0.848 + 250ASN O 3491 0.299 -1.722 0.909 + 251ARG N 3492 0.131 -1.783 0.773 + 251ARG HN 3493 0.084 -1.858 0.729 + 251ARG CA 3494 0.078 -1.650 0.749 + 251ARG HA 3495 0.159 -1.590 0.710 + 251ARG CB 3496 -0.032 -1.659 0.641 + 251ARG HB1 3497 -0.112 -1.729 0.675 + 251ARG HB2 3498 0.017 -1.703 0.550 + 251ARG CG 3499 -0.096 -1.525 0.601 + 251ARG HG1 3500 -0.015 -1.451 0.583 + 251ARG HG2 3501 -0.157 -1.487 0.687 + 251ARG CD 3502 -0.187 -1.532 0.477 + 251ARG HD1 3503 -0.275 -1.597 0.498 + 251ARG HD2 3504 -0.131 -1.576 0.391 + 251ARG NE 3505 -0.234 -1.395 0.445 + 251ARG HE 3506 -0.325 -1.361 0.482 + 251ARG CZ 3507 -0.176 -1.308 0.363 + 251ARG NH1 3508 -0.065 -1.340 0.295 + 251ARG HH11 3509 -0.025 -1.427 0.308 + 251ARG HH12 3510 -0.025 -1.268 0.237 + 251ARG NH2 3511 -0.227 -1.191 0.347 + 251ARG HH21 3512 -0.308 -1.165 0.402 + 251ARG HH22 3513 -0.184 -1.122 0.288 + 251ARG C 3514 0.030 -1.579 0.875 + 251ARG O 3515 0.052 -1.461 0.895 + 252TYR N 3516 -0.033 -1.654 0.967 + 252TYR HN 3517 -0.043 -1.752 0.955 + 252TYR CA 3518 -0.103 -1.597 1.082 + 252TYR HA 3519 -0.120 -1.491 1.066 + 252TYR CB 3520 -0.240 -1.667 1.101 + 252TYR HB1 3521 -0.301 -1.615 1.178 + 252TYR HB2 3522 -0.227 -1.773 1.132 + 252TYR CG 3523 -0.316 -1.664 0.971 + 252TYR CD1 3524 -0.380 -1.546 0.931 + 252TYR HD1 3525 -0.377 -1.458 0.993 + 252TYR CE1 3526 -0.451 -1.542 0.810 + 252TYR HE1 3527 -0.502 -1.450 0.782 + 252TYR CZ 3528 -0.459 -1.655 0.729 + 252TYR OH 3529 -0.534 -1.650 0.609 + 252TYR HH 3530 -0.569 -1.558 0.599 + 252TYR CD2 3531 -0.323 -1.777 0.888 + 252TYR HD2 3532 -0.273 -1.868 0.918 + 252TYR CE2 3533 -0.393 -1.773 0.767 + 252TYR HE2 3534 -0.399 -1.860 0.703 + 252TYR C 3535 -0.019 -1.611 1.207 + 252TYR O 3536 -0.068 -1.602 1.321 + 253GLY N 3537 0.112 -1.635 1.190 + 253GLY HN 3538 0.146 -1.643 1.096 + 253GLY CA 3539 0.207 -1.653 1.299 + 253GLY HA1 3540 0.299 -1.691 1.255 + 253GLY HA2 3541 0.165 -1.720 1.372 + 253GLY C 3542 0.244 -1.525 1.370 + 253GLY O 3543 0.283 -1.528 1.487 + 254GLY N 3544 0.235 -1.411 1.299 + 254GLY HN 3545 0.195 -1.413 1.207 + 254GLY CA 3546 0.284 -1.282 1.344 + 254GLY HA1 3547 0.292 -1.220 1.256 + 254GLY HA2 3548 0.379 -1.298 1.392 + 254GLY C 3549 0.201 -1.207 1.443 + 254GLY O 3550 0.094 -1.248 1.489 + 255THR N 3551 0.253 -1.088 1.480 + 255THR HN 3552 0.341 -1.057 1.444 + 255THR CA 3553 0.192 -0.992 1.571 + 255THR HA 3554 0.141 -1.046 1.649 + 255THR CB 3555 0.293 -0.897 1.635 + 255THR HB 3556 0.250 -0.797 1.660 + 255THR OG1 3557 0.408 -0.879 1.553 + 255THR HG1 3558 0.453 -0.799 1.586 + 255THR CG2 3559 0.343 -0.960 1.766 + 255THR HG21 3560 0.385 -1.061 1.747 + 255THR HG22 3561 0.259 -0.970 1.838 + 255THR HG23 3562 0.421 -0.896 1.812 + 255THR C 3563 0.086 -0.909 1.501 + 255THR O 3564 -0.003 -0.853 1.566 + 256CYS N 3565 0.093 -0.901 1.368 + 256CYS HN 3566 0.167 -0.947 1.319 + 256CYS CA 3567 -0.007 -0.836 1.285 + 256CYS HA 3568 -0.063 -0.766 1.344 + 256CYS CB 3569 0.057 -0.761 1.166 + 256CYS HB1 3570 -0.019 -0.735 1.089 + 256CYS HB2 3571 0.131 -0.828 1.116 + 256CYS SG 3572 0.138 -0.607 1.215 + 256CYS C 3573 -0.107 -0.935 1.231 + 256CYS O 3574 -0.082 -1.055 1.223 + 257ASP N 3575 -0.225 -0.884 1.195 + 257ASP HN 3576 -0.247 -0.787 1.207 + 257ASP CA 3577 -0.326 -0.955 1.120 + 257ASP HA 3578 -0.320 -1.061 1.140 + 257ASP CB 3579 -0.463 -0.904 1.168 + 257ASP HB1 3580 -0.461 -0.792 1.168 + 257ASP HB2 3581 -0.485 -0.938 1.271 + 257ASP CG 3582 -0.579 -0.944 1.079 + 257ASP OD1 3583 -0.570 -1.052 1.011 + 257ASP OD2 3584 -0.680 -0.874 1.084 + 257ASP C 3585 -0.302 -0.924 0.972 + 257ASP O 3586 -0.303 -0.807 0.938 + 258PRO N 3587 -0.281 -1.020 0.882 + 258PRO CD 3588 -0.249 -1.158 0.917 + 258PRO HD1 3589 -0.340 -1.210 0.955 + 258PRO HD2 3590 -0.168 -1.160 0.994 + 258PRO CA 3591 -0.239 -0.986 0.747 + 258PRO HA 3592 -0.195 -0.887 0.741 + 258PRO CB 3593 -0.140 -1.099 0.714 + 258PRO HB1 3594 -0.041 -1.072 0.754 + 258PRO HB2 3595 -0.130 -1.117 0.604 + 258PRO CG 3596 -0.197 -1.220 0.788 + 258PRO HG1 3597 -0.283 -1.263 0.730 + 258PRO HG2 3598 -0.122 -1.299 0.805 + 258PRO C 3599 -0.356 -0.991 0.652 + 258PRO O 3600 -0.336 -0.962 0.534 + 259ASP N 3601 -0.477 -1.031 0.697 + 259ASP HN 3602 -0.491 -1.055 0.793 + 259ASP CA 3603 -0.591 -1.044 0.609 + 259ASP HA 3604 -0.561 -1.037 0.505 + 259ASP CB 3605 -0.664 -1.180 0.631 + 259ASP HB1 3606 -0.763 -1.177 0.580 + 259ASP HB2 3607 -0.682 -1.195 0.739 + 259ASP CG 3608 -0.587 -1.300 0.576 + 259ASP OD1 3609 -0.470 -1.288 0.530 + 259ASP OD2 3610 -0.643 -1.414 0.581 + 259ASP C 3611 -0.685 -0.926 0.631 + 259ASP O 3612 -0.737 -0.869 0.535 + 260GLY N 3613 -0.702 -0.881 0.758 + 260GLY HN 3614 -0.658 -0.927 0.835 + 260GLY CA 3615 -0.794 -0.775 0.795 + 260GLY HA1 3616 -0.771 -0.688 0.737 + 260GLY HA2 3617 -0.782 -0.757 0.900 + 260GLY C 3618 -0.940 -0.807 0.775 + 260GLY O 3619 -0.980 -0.919 0.743 + 261CYS N 3620 -1.026 -0.707 0.798 + 261CYS HN 3621 -0.990 -0.618 0.823 + 261CYS CA 3622 -1.171 -0.719 0.783 + 261CYS HA 3623 -1.201 -0.823 0.775 + 261CYS CB 3624 -1.240 -0.654 0.907 + 261CYS HB1 3625 -1.199 -0.552 0.920 + 261CYS HB2 3626 -1.209 -0.714 0.995 + 261CYS SG 3627 -1.421 -0.645 0.903 + 261CYS C 3628 -1.208 -0.651 0.653 + 261CYS O 3629 -1.255 -0.538 0.652 + 262ASP N 3630 -1.177 -0.717 0.539 + 262ASP HN 3631 -1.147 -0.812 0.538 + 262ASP CA 3632 -1.191 -0.658 0.408 + 262ASP HA 3633 -1.153 -0.557 0.417 + 262ASP CB 3634 -1.102 -0.725 0.298 + 262ASP HB1 3635 -0.998 -0.725 0.337 + 262ASP HB2 3636 -1.103 -0.662 0.206 + 262ASP CG 3637 -1.134 -0.869 0.260 + 262ASP OD1 3638 -1.126 -0.957 0.347 + 262ASP OD2 3639 -1.159 -0.897 0.139 + 262ASP C 3640 -1.335 -0.640 0.364 + 262ASP O 3641 -1.421 -0.730 0.367 + 263TRP N 3642 -1.371 -0.520 0.319 + 263TRP HN 3643 -1.305 -0.444 0.324 + 263TRP CA 3644 -1.499 -0.496 0.258 + 263TRP HA 3645 -1.566 -0.580 0.274 + 263TRP CB 3646 -1.566 -0.368 0.314 + 263TRP HB1 3647 -1.505 -0.279 0.287 + 263TRP HB2 3648 -1.561 -0.379 0.425 + 263TRP CG 3649 -1.709 -0.347 0.275 + 263TRP CD1 3650 -1.761 -0.331 0.149 + 263TRP HD1 3651 -1.700 -0.327 0.059 + 263TRP NE1 3652 -1.898 -0.321 0.155 + 263TRP HE1 3653 -1.960 -0.314 0.080 + 263TRP CE2 3654 -1.938 -0.330 0.285 + 263TRP CD2 3655 -1.822 -0.344 0.365 + 263TRP CE3 3656 -1.834 -0.352 0.503 + 263TRP HE3 3657 -1.747 -0.365 0.566 + 263TRP CZ3 3658 -1.962 -0.348 0.559 + 263TRP HZ3 3659 -1.973 -0.358 0.667 + 263TRP CZ2 3660 -2.065 -0.328 0.341 + 263TRP HZ2 3661 -2.153 -0.322 0.279 + 263TRP CH2 3662 -2.076 -0.338 0.479 + 263TRP HH2 3663 -2.173 -0.341 0.526 + 263TRP C 3664 -1.475 -0.484 0.109 + 263TRP O 3665 -1.422 -0.384 0.061 + 264ASN N 3666 -1.517 -0.586 0.033 + 264ASN HN 3667 -1.555 -0.667 0.076 + 264ASN CA 3668 -1.509 -0.586 -0.112 + 264ASN HA 3669 -1.471 -0.492 -0.148 + 264ASN CB 3670 -1.408 -0.696 -0.159 + 264ASN HB1 3671 -1.432 -0.791 -0.108 + 264ASN HB2 3672 -1.307 -0.664 -0.125 + 264ASN CG 3673 -1.406 -0.723 -0.310 + 264ASN OD1 3674 -1.499 -0.701 -0.385 + 264ASN ND2 3675 -1.290 -0.779 -0.356 + 264ASN HD21 3676 -1.282 -0.796 -0.454 + 264ASN HD22 3677 -1.214 -0.794 -0.294 + 264ASN C 3678 -1.653 -0.608 -0.159 + 264ASN O 3679 -1.711 -0.711 -0.127 + 265PRO N 3680 -1.718 -0.517 -0.234 + 265PRO CD 3681 -1.673 -0.378 -0.247 + 265PRO HD1 3682 -1.603 -0.371 -0.333 + 265PRO HD2 3683 -1.621 -0.340 -0.156 + 265PRO CA 3684 -1.861 -0.530 -0.261 + 265PRO HA 3685 -1.912 -0.543 -0.167 + 265PRO CB 3686 -1.896 -0.399 -0.333 + 265PRO HB1 3687 -2.003 -0.372 -0.320 + 265PRO HB2 3688 -1.873 -0.407 -0.442 + 265PRO CG 3689 -1.801 -0.296 -0.272 + 265PRO HG1 3690 -1.781 -0.210 -0.339 + 265PRO HG2 3691 -1.840 -0.259 -0.175 + 265PRO C 3692 -1.895 -0.650 -0.349 + 265PRO O 3693 -2.003 -0.706 -0.332 + 266TYR N 3694 -1.806 -0.689 -0.442 + 266TYR HN 3695 -1.719 -0.638 -0.452 + 266TYR CA 3696 -1.822 -0.808 -0.525 + 266TYR HA 3697 -1.917 -0.799 -0.576 + 266TYR CB 3698 -1.707 -0.818 -0.629 + 266TYR HB1 3699 -1.612 -0.854 -0.582 + 266TYR HB2 3700 -1.686 -0.717 -0.668 + 266TYR CG 3701 -1.742 -0.909 -0.745 + 266TYR CD1 3702 -1.738 -1.050 -0.734 + 266TYR HD1 3703 -1.712 -1.095 -0.640 + 266TYR CE1 3704 -1.766 -1.131 -0.845 + 266TYR HE1 3705 -1.765 -1.238 -0.835 + 266TYR CZ 3706 -1.795 -1.073 -0.969 + 266TYR OH 3707 -1.820 -1.155 -1.081 + 266TYR HH 3708 -1.823 -1.245 -1.048 + 266TYR CD2 3709 -1.773 -0.853 -0.870 + 266TYR HD2 3710 -1.776 -0.746 -0.880 + 266TYR CE2 3711 -1.799 -0.934 -0.982 + 266TYR HE2 3712 -1.822 -0.889 -1.077 + 266TYR C 3713 -1.826 -0.933 -0.439 + 266TYR O 3714 -1.910 -1.021 -0.456 + 267ARG N 3715 -1.735 -0.940 -0.339 + 267ARG HN 3716 -1.675 -0.861 -0.324 + 267ARG CA 3717 -1.716 -1.053 -0.250 + 267ARG HA 3718 -1.708 -1.142 -0.309 + 267ARG CB 3719 -1.586 -1.030 -0.168 + 267ARG HB1 3720 -1.601 -0.945 -0.097 + 267ARG HB2 3721 -1.506 -1.000 -0.239 + 267ARG CG 3722 -1.536 -1.153 -0.089 + 267ARG HG1 3723 -1.519 -1.235 -0.161 + 267ARG HG2 3724 -1.615 -1.185 -0.018 + 267ARG CD 3725 -1.407 -1.126 -0.007 + 267ARG HD1 3726 -1.427 -1.050 0.072 + 267ARG HD2 3727 -1.325 -1.089 -0.073 + 267ARG NE 3728 -1.367 -1.258 0.051 + 267ARG HE 3729 -1.383 -1.342 0.002 + 267ARG CZ 3730 -1.310 -1.269 0.173 + 267ARG NH1 3731 -1.277 -1.171 0.248 + 267ARG HH11 3732 -1.240 -1.178 0.343 + 267ARG HH12 3733 -1.274 -1.073 0.222 + 267ARG NH2 3734 -1.290 -1.393 0.216 + 267ARG HH21 3735 -1.321 -1.469 0.164 + 267ARG HH22 3736 -1.247 -1.400 0.307 + 267ARG C 3737 -1.836 -1.071 -0.156 + 267ARG O 3738 -1.869 -1.181 -0.113 + 268LEU N 3739 -1.909 -0.961 -0.132 + 268LEU HN 3740 -1.878 -0.873 -0.167 + 268LEU CA 3741 -2.027 -0.958 -0.048 + 268LEU HA 3742 -2.025 -1.041 0.021 + 268LEU CB 3743 -2.028 -0.826 0.033 + 268LEU HB1 3744 -2.122 -0.816 0.090 + 268LEU HB2 3745 -2.022 -0.740 -0.038 + 268LEU CG 3746 -1.910 -0.816 0.132 + 268LEU HG 3747 -1.815 -0.837 0.079 + 268LEU CD1 3748 -1.897 -0.674 0.189 + 268LEU HD11 3749 -1.983 -0.647 0.253 + 268LEU HD12 3750 -1.889 -0.600 0.106 + 268LEU HD13 3751 -1.805 -0.665 0.250 + 268LEU CD2 3752 -1.924 -0.919 0.246 + 268LEU HD21 3753 -1.924 -1.022 0.207 + 268LEU HD22 3754 -2.017 -0.902 0.303 + 268LEU HD23 3755 -1.838 -0.910 0.316 + 268LEU C 3756 -2.155 -0.974 -0.129 + 268LEU O 3757 -2.266 -0.977 -0.078 + 269GLY N 3758 -2.141 -0.995 -0.262 + 269GLY HN 3759 -2.049 -0.986 -0.303 + 269GLY CA 3760 -2.247 -1.045 -0.348 + 269GLY HA1 3761 -2.328 -1.084 -0.288 + 269GLY HA2 3762 -2.203 -1.122 -0.411 + 269GLY C 3763 -2.308 -0.944 -0.440 + 269GLY O 3764 -2.398 -0.975 -0.516 + 270ASN N 3765 -2.261 -0.817 -0.437 + 270ASN HN 3766 -2.186 -0.792 -0.376 + 270ASN CA 3767 -2.308 -0.717 -0.530 + 270ASN HA 3768 -2.403 -0.749 -0.572 + 270ASN CB 3769 -2.332 -0.580 -0.461 + 270ASN HB1 3770 -2.234 -0.535 -0.432 + 270ASN HB2 3771 -2.391 -0.598 -0.368 + 270ASN CG 3772 -2.409 -0.484 -0.551 + 270ASN OD1 3773 -2.439 -0.510 -0.667 + 270ASN ND2 3774 -2.449 -0.368 -0.492 + 270ASN HD21 3775 -2.493 -0.300 -0.553 + 270ASN HD22 3776 -2.421 -0.349 -0.400 + 270ASN C 3777 -2.210 -0.706 -0.646 + 270ASN O 3778 -2.110 -0.635 -0.642 + 271THR N 3779 -2.240 -0.775 -0.757 + 271THR HN 3780 -2.321 -0.832 -0.762 + 271THR CA 3781 -2.145 -0.793 -0.867 + 271THR HA 3782 -2.044 -0.781 -0.831 + 271THR CB 3783 -2.160 -0.931 -0.929 + 271THR HB 3784 -2.089 -0.945 -1.014 + 271THR OG1 3785 -2.294 -0.955 -0.971 + 271THR HG1 3786 -2.312 -0.892 -1.041 + 271THR CG2 3787 -2.127 -1.036 -0.822 + 271THR HG21 3788 -2.202 -1.037 -0.741 + 271THR HG22 3789 -2.027 -1.017 -0.777 + 271THR HG23 3790 -2.126 -1.136 -0.870 + 271THR C 3791 -2.169 -0.691 -0.975 + 271THR O 3792 -2.109 -0.696 -1.084 + 272SER N 3793 -2.262 -0.597 -0.952 + 272SER HN 3794 -2.312 -0.600 -0.866 + 272SER CA 3795 -2.297 -0.494 -1.048 + 272SER HA 3796 -2.242 -0.506 -1.140 + 272SER CB 3797 -2.449 -0.496 -1.082 + 272SER HB1 3798 -2.475 -0.414 -1.151 + 272SER HB2 3799 -2.508 -0.482 -0.988 + 272SER OG 3800 -2.485 -0.621 -1.142 + 272SER HG1 3801 -2.434 -0.627 -1.224 + 272SER C 3802 -2.262 -0.357 -0.995 + 272SER O 3803 -2.286 -0.256 -1.061 + 273PHE N 3804 -2.204 -0.347 -0.873 + 273PHE HN 3805 -2.183 -0.429 -0.820 + 273PHE CA 3806 -2.165 -0.219 -0.817 + 273PHE HA 3807 -2.250 -0.153 -0.830 + 273PHE CB 3808 -2.136 -0.231 -0.665 + 273PHE HB1 3809 -2.051 -0.301 -0.646 + 273PHE HB2 3810 -2.225 -0.271 -0.613 + 273PHE CG 3811 -2.104 -0.097 -0.604 + 273PHE CD1 3812 -2.200 0.006 -0.609 + 273PHE HD1 3813 -2.296 -0.013 -0.655 + 273PHE CE1 3814 -2.172 0.132 -0.555 + 273PHE HE1 3815 -2.246 0.211 -0.560 + 273PHE CZ 3816 -2.049 0.156 -0.494 + 273PHE HZ 3817 -2.027 0.253 -0.453 + 273PHE CD2 3818 -1.980 -0.071 -0.543 + 273PHE HD2 3819 -1.905 -0.149 -0.539 + 273PHE CE2 3820 -1.952 0.054 -0.488 + 273PHE HE2 3821 -1.856 0.072 -0.442 + 273PHE C 3822 -2.049 -0.152 -0.890 + 273PHE O 3823 -2.050 -0.032 -0.918 + 274TYR N 3824 -1.945 -0.229 -0.924 + 274TYR HN 3825 -1.947 -0.328 -0.913 + 274TYR CA 3826 -1.818 -0.172 -0.962 + 274TYR HA 3827 -1.831 -0.073 -1.003 + 274TYR CB 3828 -1.726 -0.168 -0.837 + 274TYR HB1 3829 -1.714 -0.270 -0.795 + 274TYR HB2 3830 -1.776 -0.107 -0.758 + 274TYR CG 3831 -1.589 -0.111 -0.860 + 274TYR CD1 3832 -1.566 0.026 -0.839 + 274TYR HD1 3833 -1.648 0.090 -0.811 + 274TYR CE1 3834 -1.436 0.079 -0.846 + 274TYR HE1 3835 -1.419 0.184 -0.827 + 274TYR CZ 3836 -1.328 -0.005 -0.875 + 274TYR OH 3837 -1.198 0.046 -0.882 + 274TYR HH 3838 -1.139 -0.028 -0.900 + 274TYR CD2 3839 -1.479 -0.194 -0.891 + 274TYR HD2 3840 -1.494 -0.300 -0.905 + 274TYR CE2 3841 -1.350 -0.141 -0.899 + 274TYR HE2 3842 -1.266 -0.206 -0.921 + 274TYR C 3843 -1.761 -0.259 -1.071 + 274TYR O 3844 -1.764 -0.382 -1.061 + 275GLY N 3845 -1.711 -0.197 -1.179 + 275GLY HN 3846 -1.716 -0.098 -1.189 + 275GLY CA 3847 -1.655 -0.271 -1.291 + 275GLY HA1 3848 -1.710 -0.362 -1.306 + 275GLY HA2 3849 -1.550 -0.285 -1.268 + 275GLY C 3850 -1.664 -0.189 -1.418 + 275GLY O 3851 -1.712 -0.078 -1.416 + 276PRO N 3852 -1.617 -0.241 -1.531 + 276PRO CD 3853 -1.539 -0.365 -1.541 + 276PRO HD1 3854 -1.602 -0.441 -1.591 + 276PRO HD2 3855 -1.503 -0.405 -1.443 + 276PRO CA 3856 -1.594 -0.154 -1.647 + 276PRO HA 3857 -1.567 -0.055 -1.614 + 276PRO CB 3858 -1.478 -0.221 -1.724 + 276PRO HB1 3859 -1.401 -0.146 -1.752 + 276PRO HB2 3860 -1.512 -0.274 -1.815 + 276PRO CG 3861 -1.420 -0.326 -1.628 + 276PRO HG1 3862 -1.375 -0.412 -1.680 + 276PRO HG2 3863 -1.342 -0.278 -1.564 + 276PRO C 3864 -1.715 -0.144 -1.736 + 276PRO O 3865 -1.763 -0.245 -1.788 + 277GLY N 3866 -1.763 -0.021 -1.764 + 277GLY HN 3867 -1.726 0.062 -1.719 + 277GLY CA 3868 -1.875 0.002 -1.853 + 277GLY HA1 3869 -1.904 -0.090 -1.903 + 277GLY HA2 3870 -1.846 0.080 -1.922 + 277GLY C 3871 -1.995 0.051 -1.779 + 277GLY O 3872 -2.002 0.056 -1.656 + 278SER N 3873 -2.100 0.085 -1.854 + 278SER HN 3874 -2.098 0.075 -1.954 + 278SER CA 3875 -2.218 0.150 -1.800 + 278SER HA 3876 -2.191 0.208 -1.714 + 278SER CB 3877 -2.279 0.245 -1.906 + 278SER HB1 3878 -2.204 0.325 -1.925 + 278SER HB2 3879 -2.372 0.293 -1.869 + 278SER OG 3880 -2.303 0.176 -2.029 + 278SER HG1 3881 -2.379 0.119 -2.014 + 278SER C 3882 -2.323 0.049 -1.755 + 278SER O 3883 -2.439 0.081 -1.734 + 279SER N 3884 -2.280 -0.076 -1.735 + 279SER HN 3885 -2.186 -0.101 -1.758 + 279SER CA 3886 -2.357 -0.184 -1.678 + 279SER HA 3887 -2.463 -0.166 -1.692 + 279SER CB 3888 -2.316 -0.318 -1.745 + 279SER HB1 3889 -2.357 -0.319 -1.848 + 279SER HB2 3890 -2.359 -0.406 -1.691 + 279SER OG 3891 -2.174 -0.331 -1.753 + 279SER HG1 3892 -2.141 -0.359 -1.666 + 279SER C 3893 -2.333 -0.196 -1.530 + 279SER O 3894 -2.394 -0.279 -1.463 + 280PHE N 3895 -2.244 -0.109 -1.477 + 280PHE HN 3896 -2.199 -0.042 -1.535 + 280PHE CA 3897 -2.204 -0.105 -1.339 + 280PHE HA 3898 -2.258 -0.180 -1.283 + 280PHE CB 3899 -2.052 -0.127 -1.321 + 280PHE HB1 3900 -2.022 -0.119 -1.214 + 280PHE HB2 3901 -1.993 -0.051 -1.379 + 280PHE CG 3902 -2.015 -0.264 -1.371 + 280PHE CD1 3903 -2.010 -0.373 -1.283 + 280PHE HD1 3904 -2.034 -0.358 -1.179 + 280PHE CE1 3905 -1.970 -0.500 -1.327 + 280PHE HE1 3906 -1.963 -0.581 -1.257 + 280PHE CZ 3907 -1.935 -0.518 -1.462 + 280PHE HZ 3908 -1.903 -0.615 -1.496 + 280PHE CD2 3909 -1.978 -0.284 -1.505 + 280PHE HD2 3910 -1.977 -0.200 -1.573 + 280PHE CE2 3911 -1.939 -0.411 -1.551 + 280PHE HE2 3912 -1.911 -0.424 -1.654 + 280PHE C 3913 -2.243 0.029 -1.280 + 280PHE O 3914 -2.253 0.131 -1.350 + 281THR N 3915 -2.274 0.031 -1.150 + 281THR HN 3916 -2.271 -0.055 -1.097 + 281THR CA 3917 -2.312 0.150 -1.075 + 281THR HA 3918 -2.397 0.194 -1.124 + 281THR CB 3919 -2.349 0.117 -0.931 + 281THR HB 3920 -2.259 0.086 -0.873 + 281THR OG1 3921 -2.442 0.009 -0.925 + 281THR HG1 3922 -2.513 0.028 -0.989 + 281THR CG2 3923 -2.415 0.236 -0.861 + 281THR HG21 3924 -2.502 0.272 -0.919 + 281THR HG22 3925 -2.342 0.320 -0.850 + 281THR HG23 3926 -2.448 0.207 -0.759 + 281THR C 3927 -2.202 0.256 -1.075 + 281THR O 3928 -2.227 0.373 -1.100 + 282LEU N 3929 -2.077 0.212 -1.056 + 282LEU HN 3930 -2.061 0.116 -1.031 + 282LEU CA 3931 -1.958 0.292 -1.073 + 282LEU HA 3932 -1.983 0.394 -1.096 + 282LEU CB 3933 -1.867 0.287 -0.947 + 282LEU HB1 3934 -1.774 0.345 -0.965 + 282LEU HB2 3935 -1.838 0.181 -0.928 + 282LEU CG 3936 -1.930 0.343 -0.818 + 282LEU HG 3937 -2.024 0.287 -0.797 + 282LEU CD1 3938 -1.835 0.319 -0.700 + 282LEU HD11 3939 -1.739 0.372 -0.715 + 282LEU HD12 3940 -1.813 0.210 -0.689 + 282LEU HD13 3941 -1.881 0.354 -0.606 + 282LEU CD2 3942 -1.962 0.493 -0.830 + 282LEU HD21 3943 -2.039 0.510 -0.907 + 282LEU HD22 3944 -1.870 0.549 -0.856 + 282LEU HD23 3945 -1.999 0.530 -0.732 + 282LEU C 3946 -1.882 0.234 -1.191 + 282LEU O 3947 -1.841 0.118 -1.192 + 283ASP N 3948 -1.862 0.316 -1.296 + 283ASP HN 3949 -1.889 0.413 -1.291 + 283ASP CA 3950 -1.801 0.276 -1.421 + 283ASP HA 3951 -1.816 0.169 -1.436 + 283ASP CB 3952 -1.869 0.355 -1.536 + 283ASP HB1 3953 -1.863 0.463 -1.512 + 283ASP HB2 3954 -1.977 0.326 -1.538 + 283ASP CG 3955 -1.814 0.336 -1.676 + 283ASP OD1 3956 -1.707 0.270 -1.696 + 283ASP OD2 3957 -1.874 0.395 -1.768 + 283ASP C 3958 -1.651 0.301 -1.410 + 283ASP O 3959 -1.608 0.414 -1.386 + 284THR N 3960 -1.567 0.198 -1.424 + 284THR HN 3961 -1.602 0.105 -1.442 + 284THR CA 3962 -1.424 0.208 -1.395 + 284THR HA 3963 -1.408 0.284 -1.321 + 284THR CB 3964 -1.364 0.078 -1.342 + 284THR HB 3965 -1.255 0.087 -1.326 + 284THR OG1 3966 -1.388 -0.031 -1.430 + 284THR HG1 3967 -1.358 -0.110 -1.383 + 284THR CG2 3968 -1.430 0.044 -1.208 + 284THR HG21 3969 -1.541 0.041 -1.216 + 284THR HG22 3970 -1.402 0.119 -1.131 + 284THR HG23 3971 -1.396 -0.055 -1.171 + 284THR C 3972 -1.345 0.251 -1.517 + 284THR O 3973 -1.222 0.257 -1.515 + 285THR N 3974 -1.415 0.292 -1.625 + 285THR HN 3975 -1.515 0.283 -1.625 + 285THR CA 3976 -1.352 0.351 -1.742 + 285THR HA 3977 -1.251 0.316 -1.750 + 285THR CB 3978 -1.424 0.315 -1.873 + 285THR HB 3979 -1.363 0.352 -1.959 + 285THR OG1 3980 -1.556 0.371 -1.885 + 285THR HG1 3981 -1.610 0.327 -1.816 + 285THR CG2 3982 -1.435 0.162 -1.884 + 285THR HG21 3983 -1.501 0.121 -1.805 + 285THR HG22 3984 -1.335 0.115 -1.874 + 285THR HG23 3985 -1.478 0.134 -1.983 + 285THR C 3986 -1.348 0.502 -1.727 + 285THR O 3987 -1.300 0.574 -1.815 + 286LYS N 3988 -1.396 0.552 -1.612 + 286LYS HN 3989 -1.428 0.488 -1.541 + 286LYS CA 3990 -1.410 0.691 -1.580 + 286LYS HA 3991 -1.352 0.751 -1.648 + 286LYS CB 3992 -1.560 0.733 -1.583 + 286LYS HB1 3993 -1.571 0.839 -1.551 + 286LYS HB2 3994 -1.615 0.669 -1.510 + 286LYS CG 3995 -1.625 0.715 -1.722 + 286LYS HG1 3996 -1.603 0.611 -1.757 + 286LYS HG2 3997 -1.578 0.786 -1.793 + 286LYS CD 3998 -1.778 0.733 -1.720 + 286LYS HD1 3999 -1.801 0.832 -1.676 + 286LYS HD2 4000 -1.822 0.655 -1.652 + 286LYS CE 4001 -1.844 0.722 -1.859 + 286LYS HE1 4002 -1.806 0.804 -1.924 + 286LYS HE2 4003 -1.954 0.732 -1.849 + 286LYS NZ 4004 -1.814 0.592 -1.923 + 286LYS HZ1 4005 -1.847 0.514 -1.859 + 286LYS HZ2 4006 -1.712 0.575 -1.934 + 286LYS HZ3 4007 -1.864 0.578 -2.013 + 286LYS C 4008 -1.356 0.711 -1.440 + 286LYS O 4009 -1.362 0.624 -1.355 + 287LYS N 4010 -1.299 0.832 -1.414 + 287LYS HN 4011 -1.289 0.898 -1.487 + 287LYS CA 4012 -1.253 0.872 -1.283 + 287LYS HA 4013 -1.184 0.796 -1.248 + 287LYS CB 4014 -1.179 1.009 -1.293 + 287LYS HB1 4015 -1.253 1.089 -1.313 + 287LYS HB2 4016 -1.110 1.002 -1.380 + 287LYS CG 4017 -1.093 1.046 -1.170 + 287LYS HG1 4018 -1.015 0.967 -1.159 + 287LYS HG2 4019 -1.155 1.044 -1.078 + 287LYS CD 4020 -1.021 1.182 -1.180 + 287LYS HD1 4021 -0.957 1.182 -1.271 + 287LYS HD2 4022 -0.954 1.189 -1.092 + 287LYS CE 4023 -1.117 1.302 -1.184 + 287LYS HE1 4024 -1.196 1.291 -1.107 + 287LYS HE2 4025 -1.163 1.311 -1.284 + 287LYS NZ 4026 -1.044 1.427 -1.154 + 287LYS HZ1 4027 -0.953 1.427 -1.205 + 287LYS HZ2 4028 -1.030 1.433 -1.050 + 287LYS HZ3 4029 -1.100 1.509 -1.186 + 287LYS C 4030 -1.368 0.878 -1.182 + 287LYS O 4031 -1.481 0.911 -1.214 + 288LEU N 4032 -1.339 0.844 -1.055 + 288LEU HN 4033 -1.247 0.813 -1.029 + 288LEU CA 4034 -1.436 0.847 -0.949 + 288LEU HA 4035 -1.517 0.913 -0.975 + 288LEU CB 4036 -1.494 0.707 -0.913 + 288LEU HB1 4037 -1.548 0.667 -1.001 + 288LEU HB2 4038 -1.570 0.720 -0.832 + 288LEU CG 4039 -1.394 0.599 -0.865 + 288LEU HG 4040 -1.320 0.644 -0.794 + 288LEU CD1 4041 -1.469 0.490 -0.787 + 288LEU HD11 4042 -1.545 0.441 -0.851 + 288LEU HD12 4043 -1.520 0.534 -0.698 + 288LEU HD13 4044 -1.398 0.412 -0.751 + 288LEU CD2 4045 -1.316 0.535 -0.981 + 288LEU HD21 4046 -1.243 0.606 -1.025 + 288LEU HD22 4047 -1.385 0.503 -1.061 + 288LEU HD23 4048 -1.259 0.446 -0.946 + 288LEU C 4049 -1.370 0.907 -0.827 + 288LEU O 4050 -1.247 0.914 -0.817 + 289THR N 4051 -1.452 0.954 -0.733 + 289THR HN 4052 -1.551 0.954 -0.748 + 289THR CA 4053 -1.408 1.009 -0.607 + 289THR HA 4054 -1.301 1.020 -0.605 + 289THR CB 4055 -1.474 1.143 -0.574 + 289THR HB 4056 -1.583 1.127 -0.558 + 289THR OG1 4057 -1.457 1.236 -0.680 + 289THR HG1 4058 -1.361 1.256 -0.681 + 289THR CG2 4059 -1.413 1.208 -0.449 + 289THR HG21 4060 -1.304 1.222 -0.464 + 289THR HG22 4061 -1.429 1.146 -0.358 + 289THR HG23 4062 -1.460 1.307 -0.432 + 289THR C 4063 -1.447 0.908 -0.501 + 289THR O 4064 -1.555 0.853 -0.503 + 290VAL N 4065 -1.355 0.883 -0.406 + 290VAL HN 4066 -1.267 0.931 -0.407 + 290VAL CA 4067 -1.370 0.783 -0.302 + 290VAL HA 4068 -1.469 0.740 -0.304 + 290VAL CB 4069 -1.265 0.673 -0.316 + 290VAL HB 4070 -1.163 0.717 -0.307 + 290VAL CG1 4071 -1.284 0.566 -0.207 + 290VAL HG11 4072 -1.385 0.521 -0.213 + 290VAL HG12 4073 -1.268 0.607 -0.105 + 290VAL HG13 4074 -1.210 0.484 -0.222 + 290VAL CG2 4075 -1.275 0.608 -0.456 + 290VAL HG21 4076 -1.251 0.681 -0.536 + 290VAL HG22 4077 -1.376 0.568 -0.474 + 290VAL HG23 4078 -1.202 0.525 -0.464 + 290VAL C 4079 -1.353 0.857 -0.171 + 290VAL O 4080 -1.252 0.926 -0.150 + 291VAL N 4081 -1.452 0.850 -0.080 + 291VAL HN 4082 -1.535 0.797 -0.097 + 291VAL CA 4083 -1.448 0.921 0.046 + 291VAL HA 4084 -1.352 0.970 0.059 + 291VAL CB 4085 -1.557 1.027 0.060 + 291VAL HB 4086 -1.657 0.979 0.062 + 291VAL CG1 4087 -1.536 1.108 0.190 + 291VAL HG11 4088 -1.433 1.151 0.194 + 291VAL HG12 4089 -1.550 1.045 0.280 + 291VAL HG13 4090 -1.608 1.192 0.196 + 291VAL CG2 4091 -1.552 1.121 -0.063 + 291VAL HG21 4092 -1.582 1.066 -0.155 + 291VAL HG22 4093 -1.450 1.161 -0.077 + 291VAL HG23 4094 -1.622 1.206 -0.049 + 291VAL C 4095 -1.464 0.820 0.157 + 291VAL O 4096 -1.556 0.741 0.161 + 292THR N 4097 -1.368 0.820 0.252 + 292THR HN 4098 -1.295 0.888 0.250 + 292THR CA 4099 -1.365 0.722 0.361 + 292THR HA 4100 -1.453 0.659 0.358 + 292THR CB 4101 -1.242 0.634 0.356 + 292THR HB 4102 -1.150 0.691 0.383 + 292THR OG1 4103 -1.226 0.583 0.224 + 292THR HG1 4104 -1.208 0.662 0.170 + 292THR CG2 4105 -1.257 0.513 0.449 + 292THR HG21 4106 -1.347 0.453 0.423 + 292THR HG22 4107 -1.265 0.545 0.555 + 292THR HG23 4108 -1.168 0.447 0.440 + 292THR C 4109 -1.369 0.800 0.488 + 292THR O 4110 -1.290 0.895 0.506 + 293GLN N 4111 -1.462 0.769 0.579 + 293GLN HN 4112 -1.520 0.688 0.566 + 293GLN CA 4113 -1.489 0.848 0.698 + 293GLN HA 4114 -1.423 0.933 0.703 + 293GLN CB 4115 -1.638 0.894 0.702 + 293GLN HB1 4116 -1.651 0.964 0.787 + 293GLN HB2 4117 -1.702 0.805 0.721 + 293GLN CG 4118 -1.687 0.961 0.571 + 293GLN HG1 4119 -1.675 0.891 0.485 + 293GLN HG2 4120 -1.627 1.051 0.550 + 293GLN CD 4121 -1.836 0.998 0.576 + 293GLN OE1 4122 -1.926 0.913 0.581 + 293GLN NE2 4123 -1.865 1.130 0.574 + 293GLN HE21 4124 -1.789 1.196 0.567 + 293GLN HE22 4125 -1.959 1.158 0.593 + 293GLN C 4126 -1.464 0.758 0.818 + 293GLN O 4127 -1.510 0.647 0.823 + 294PHE N 4128 -1.387 0.810 0.918 + 294PHE HN 4129 -1.347 0.901 0.913 + 294PHE CA 4130 -1.354 0.732 1.036 + 294PHE HA 4131 -1.389 0.630 1.028 + 294PHE CB 4132 -1.202 0.734 1.063 + 294PHE HB1 4133 -1.177 0.682 1.158 + 294PHE HB2 4134 -1.166 0.839 1.069 + 294PHE CG 4135 -1.127 0.669 0.951 + 294PHE CD1 4136 -1.088 0.739 0.836 + 294PHE HD1 4137 -1.114 0.844 0.826 + 294PHE CE1 4138 -1.018 0.675 0.733 + 294PHE HE1 4139 -0.990 0.730 0.644 + 294PHE CZ 4140 -0.985 0.540 0.746 + 294PHE HZ 4141 -0.931 0.488 0.668 + 294PHE CD2 4142 -1.090 0.534 0.964 + 294PHE HD2 4143 -1.117 0.479 1.053 + 294PHE CE2 4144 -1.020 0.470 0.862 + 294PHE HE2 4145 -0.994 0.366 0.873 + 294PHE C 4146 -1.421 0.794 1.156 + 294PHE O 4147 -1.373 0.897 1.209 + 295GLU N 4148 -1.530 0.737 1.207 + 295GLU HN 4149 -1.564 0.649 1.172 + 295GLU CA 4150 -1.601 0.797 1.318 + 295GLU HA 4151 -1.586 0.904 1.312 + 295GLU CB 4152 -1.755 0.777 1.315 + 295GLU HB1 4153 -1.794 0.809 1.215 + 295GLU HB2 4154 -1.798 0.848 1.389 + 295GLU CG 4155 -1.807 0.636 1.346 + 295GLU HG1 4156 -1.736 0.580 1.411 + 295GLU HG2 4157 -1.819 0.576 1.253 + 295GLU CD 4158 -1.939 0.641 1.422 + 295GLU OE1 4159 -2.041 0.700 1.369 + 295GLU OE2 4160 -1.941 0.594 1.536 + 295GLU C 4161 -1.542 0.755 1.451 + 295GLU O 4162 -1.453 0.670 1.463 + 296THR N 4163 -1.589 0.817 1.560 + 296THR HN 4164 -1.666 0.880 1.554 + 296THR CA 4165 -1.525 0.810 1.691 + 296THR HA 4166 -1.418 0.809 1.674 + 296THR CB 4167 -1.555 0.932 1.777 + 296THR HB 4168 -1.514 0.920 1.880 + 296THR OG1 4169 -1.695 0.958 1.785 + 296THR HG1 4170 -1.704 1.051 1.806 + 296THR CG2 4171 -1.486 1.052 1.711 + 296THR HG21 4172 -1.528 1.072 1.610 + 296THR HG22 4173 -1.378 1.030 1.697 + 296THR HG23 4174 -1.497 1.144 1.772 + 296THR C 4175 -1.554 0.685 1.769 + 296THR O 4176 -1.489 0.658 1.870 + 297SER N 4177 -1.651 0.602 1.727 + 297SER HN 4178 -1.709 0.624 1.648 + 297SER CA 4179 -1.664 0.466 1.779 + 297SER HA 4180 -1.669 0.474 1.887 + 297SER CB 4181 -1.793 0.395 1.731 + 297SER HB1 4182 -1.880 0.458 1.761 + 297SER HB2 4183 -1.804 0.296 1.778 + 297SER OG 4184 -1.798 0.383 1.588 + 297SER HG1 4185 -1.857 0.454 1.557 + 297SER C 4186 -1.542 0.380 1.748 + 297SER O 4187 -1.483 0.318 1.836 + 298GLY N 4188 -1.497 0.388 1.620 + 298GLY HN 4189 -1.542 0.452 1.559 + 298GLY CA 4190 -1.394 0.307 1.558 + 298GLY HA1 4191 -1.365 0.225 1.622 + 298GLY HA2 4192 -1.312 0.372 1.531 + 298GLY C 4193 -1.445 0.247 1.430 + 298GLY O 4194 -1.373 0.174 1.362 + 299ALA N 4195 -1.571 0.276 1.393 + 299ALA HN 4196 -1.631 0.331 1.451 + 299ALA CA 4197 -1.632 0.233 1.270 + 299ALA HA 4198 -1.598 0.132 1.248 + 299ALA CB 4199 -1.786 0.230 1.282 + 299ALA HB1 4200 -1.826 0.332 1.300 + 299ALA HB2 4201 -1.816 0.166 1.367 + 299ALA HB3 4202 -1.833 0.190 1.190 + 299ALA C 4203 -1.593 0.318 1.151 + 299ALA O 4204 -1.557 0.437 1.164 + 300ILE N 4205 -1.599 0.259 1.031 + 300ILE HN 4206 -1.633 0.164 1.023 + 300ILE CA 4207 -1.555 0.321 0.908 + 300ILE HA 4208 -1.528 0.424 0.927 + 300ILE CB 4209 -1.434 0.250 0.847 + 300ILE HB 4210 -1.463 0.148 0.814 + 300ILE CG2 4211 -1.385 0.330 0.723 + 300ILE HG21 4212 -1.354 0.432 0.753 + 300ILE HG22 4213 -1.465 0.338 0.646 + 300ILE HG23 4214 -1.299 0.279 0.676 + 300ILE CG1 4215 -1.321 0.233 0.952 + 300ILE HG11 4216 -1.360 0.181 1.042 + 300ILE HG12 4217 -1.286 0.334 0.984 + 300ILE CD 4218 -1.202 0.150 0.902 + 300ILE HD1 4219 -1.152 0.199 0.816 + 300ILE HD2 4220 -1.235 0.049 0.870 + 300ILE HD3 4221 -1.126 0.138 0.983 + 300ILE C 4222 -1.674 0.322 0.813 + 300ILE O 4223 -1.738 0.223 0.785 + 301ASN N 4224 -1.707 0.443 0.760 + 301ASN HN 4225 -1.650 0.522 0.783 + 301ASN CA 4226 -1.810 0.460 0.660 + 301ASN HA 4227 -1.863 0.366 0.647 + 301ASN CB 4228 -1.912 0.572 0.695 + 301ASN HB1 4229 -1.992 0.579 0.619 + 301ASN HB2 4230 -1.860 0.669 0.700 + 301ASN CG 4231 -1.977 0.552 0.832 + 301ASN OD1 4232 -1.956 0.634 0.922 + 301ASN ND2 4233 -2.063 0.449 0.844 + 301ASN HD21 4234 -2.100 0.428 0.937 + 301ASN HD22 4235 -2.077 0.384 0.771 + 301ASN C 4236 -1.745 0.493 0.527 + 301ASN O 4237 -1.630 0.539 0.520 + 302ARG N 4238 -1.818 0.474 0.418 + 302ARG HN 4239 -1.911 0.438 0.422 + 302ARG CA 4240 -1.766 0.493 0.284 + 302ARG HA 4241 -1.690 0.570 0.286 + 302ARG CB 4242 -1.702 0.361 0.234 + 302ARG HB1 4243 -1.768 0.277 0.266 + 302ARG HB2 4244 -1.605 0.346 0.287 + 302ARG CG 4245 -1.680 0.343 0.081 + 302ARG HG1 4246 -1.778 0.350 0.030 + 302ARG HG2 4247 -1.645 0.239 0.064 + 302ARG CD 4248 -1.582 0.438 0.013 + 302ARG HD1 4249 -1.609 0.544 0.031 + 302ARG HD2 4250 -1.580 0.423 -0.097 + 302ARG NE 4251 -1.444 0.415 0.069 + 302ARG HE 4252 -1.406 0.478 0.135 + 302ARG CZ 4253 -1.361 0.322 0.023 + 302ARG NH1 4254 -1.389 0.232 -0.066 + 302ARG HH11 4255 -1.483 0.221 -0.101 + 302ARG HH12 4256 -1.324 0.162 -0.096 + 302ARG NH2 4257 -1.238 0.327 0.076 + 302ARG HH21 4258 -1.217 0.397 0.142 + 302ARG HH22 4259 -1.168 0.261 0.048 + 302ARG C 4260 -1.876 0.543 0.192 + 302ARG O 4261 -1.989 0.500 0.198 + 303TYR N 4262 -1.840 0.640 0.104 + 303TYR HN 4263 -1.749 0.679 0.104 + 303TYR CA 4264 -1.926 0.677 -0.006 + 303TYR HA 4265 -1.981 0.590 -0.038 + 303TYR CB 4266 -2.028 0.791 0.027 + 303TYR HB1 4267 -2.085 0.761 0.118 + 303TYR HB2 4268 -2.102 0.799 -0.055 + 303TYR CG 4269 -1.969 0.928 0.051 + 303TYR CD1 4270 -1.956 1.018 -0.056 + 303TYR HD1 4271 -1.979 0.986 -0.157 + 303TYR CE1 4272 -1.915 1.151 -0.034 + 303TYR HE1 4273 -1.905 1.219 -0.116 + 303TYR CZ 4274 -1.886 1.193 0.096 + 303TYR OH 4275 -1.848 1.327 0.119 + 303TYR HH 4276 -1.815 1.334 0.210 + 303TYR CD2 4277 -1.939 0.972 0.180 + 303TYR HD2 4278 -1.950 0.903 0.263 + 303TYR CE2 4279 -1.897 1.104 0.203 + 303TYR HE2 4280 -1.873 1.136 0.303 + 303TYR C 4281 -1.837 0.712 -0.123 + 303TYR O 4282 -1.714 0.733 -0.108 + 304TYR N 4283 -1.894 0.716 -0.242 + 304TYR HN 4284 -1.994 0.698 -0.250 + 304TYR CA 4285 -1.826 0.738 -0.366 + 304TYR HA 4286 -1.726 0.774 -0.348 + 304TYR CB 4287 -1.825 0.613 -0.459 + 304TYR HB1 4288 -1.759 0.631 -0.547 + 304TYR HB2 4289 -1.927 0.591 -0.497 + 304TYR CG 4290 -1.778 0.488 -0.388 + 304TYR CD1 4291 -1.864 0.415 -0.304 + 304TYR HD1 4292 -1.965 0.450 -0.287 + 304TYR CE1 4293 -1.819 0.298 -0.241 + 304TYR HE1 4294 -1.885 0.244 -0.173 + 304TYR CZ 4295 -1.691 0.250 -0.264 + 304TYR OH 4296 -1.638 0.139 -0.192 + 304TYR HH 4297 -1.602 0.074 -0.254 + 304TYR CD2 4298 -1.650 0.437 -0.413 + 304TYR HD2 4299 -1.583 0.488 -0.480 + 304TYR CE2 4300 -1.606 0.317 -0.352 + 304TYR HE2 4301 -1.507 0.279 -0.371 + 304TYR C 4302 -1.906 0.846 -0.436 + 304TYR O 4303 -2.025 0.862 -0.414 + 305VAL N 4304 -1.839 0.923 -0.524 + 305VAL HN 4305 -1.742 0.909 -0.540 + 305VAL CA 4306 -1.909 1.019 -0.608 + 305VAL HA 4307 -2.014 0.998 -0.608 + 305VAL CB 4308 -1.890 1.166 -0.567 + 305VAL HB 4309 -1.783 1.196 -0.580 + 305VAL CG1 4310 -1.977 1.258 -0.655 + 305VAL HG11 4311 -2.085 1.231 -0.645 + 305VAL HG12 4312 -1.948 1.251 -0.762 + 305VAL HG13 4313 -1.964 1.363 -0.623 + 305VAL CG2 4314 -1.926 1.184 -0.419 + 305VAL HG21 4315 -1.855 1.128 -0.354 + 305VAL HG22 4316 -2.029 1.148 -0.398 + 305VAL HG23 4317 -1.920 1.291 -0.390 + 305VAL C 4318 -1.859 0.997 -0.748 + 305VAL O 4319 -1.737 0.999 -0.774 + 306GLN N 4320 -1.948 0.975 -0.845 + 306GLN HN 4321 -2.046 0.966 -0.823 + 306GLN CA 4322 -1.909 0.973 -0.984 + 306GLN HA 4323 -1.817 1.028 -0.996 + 306GLN CB 4324 -1.886 0.831 -1.040 + 306GLN HB1 4325 -1.979 0.770 -1.028 + 306GLN HB2 4326 -1.808 0.783 -0.977 + 306GLN CG 4327 -1.840 0.830 -1.187 + 306GLN HG1 4328 -1.753 0.898 -1.200 + 306GLN HG2 4329 -1.922 0.866 -1.253 + 306GLN CD 4330 -1.802 0.690 -1.235 + 306GLN OE1 4331 -1.890 0.609 -1.269 + 306GLN NE2 4332 -1.671 0.660 -1.239 + 306GLN HE21 4333 -1.643 0.568 -1.270 + 306GLN HE22 4334 -1.602 0.728 -1.214 + 306GLN C 4335 -2.013 1.047 -1.065 + 306GLN O 4336 -2.132 1.022 -1.058 + 307ASN N 4337 -1.967 1.148 -1.142 + 307ASN HN 4338 -1.869 1.165 -1.140 + 307ASN CA 4339 -2.049 1.230 -1.229 + 307ASN HA 4340 -1.982 1.301 -1.274 + 307ASN CB 4341 -2.118 1.150 -1.344 + 307ASN HB1 4342 -2.176 1.219 -1.409 + 307ASN HB2 4343 -2.188 1.075 -1.301 + 307ASN CG 4344 -2.013 1.082 -1.431 + 307ASN OD1 4345 -1.898 1.124 -1.437 + 307ASN ND2 4346 -2.055 0.975 -1.501 + 307ASN HD21 4347 -1.984 0.918 -1.545 + 307ASN HD22 4348 -2.149 0.944 -1.495 + 307ASN C 4349 -2.149 1.317 -1.153 + 307ASN O 4350 -2.254 1.356 -1.205 + 308GLY N 4351 -2.114 1.350 -1.027 + 308GLY HN 4352 -2.029 1.313 -0.992 + 308GLY CA 4353 -2.192 1.436 -0.938 + 308GLY HA1 4354 -2.246 1.509 -0.996 + 308GLY HA2 4355 -2.122 1.478 -0.868 + 308GLY C 4356 -2.293 1.360 -0.857 + 308GLY O 4357 -2.365 1.417 -0.776 + 309VAL N 4358 -2.298 1.227 -0.877 + 309VAL HN 4359 -2.232 1.182 -0.937 + 309VAL CA 4360 -2.397 1.140 -0.820 + 309VAL HA 4361 -2.481 1.197 -0.782 + 309VAL CB 4362 -2.446 1.036 -0.920 + 309VAL HB 4363 -2.361 0.971 -0.952 + 309VAL CG1 4364 -2.555 0.948 -0.856 + 309VAL HG11 4365 -2.639 1.010 -0.819 + 309VAL HG12 4366 -2.515 0.886 -0.773 + 309VAL HG13 4367 -2.595 0.878 -0.932 + 309VAL CG2 4368 -2.502 1.106 -1.046 + 309VAL HG21 4369 -2.435 1.187 -1.082 + 309VAL HG22 4370 -2.603 1.147 -1.025 + 309VAL HG23 4371 -2.512 1.031 -1.127 + 309VAL C 4372 -2.330 1.070 -0.705 + 309VAL O 4373 -2.224 1.010 -0.720 + 310THR N 4374 -2.390 1.080 -0.585 + 310THR HN 4375 -2.478 1.125 -0.576 + 310THR CA 4376 -2.333 1.022 -0.464 + 310THR HA 4377 -2.227 1.010 -0.477 + 310THR CB 4378 -2.355 1.110 -0.343 + 310THR HB 4379 -2.464 1.127 -0.326 + 310THR OG1 4380 -2.293 1.237 -0.364 + 310THR HG1 4381 -2.316 1.262 -0.454 + 310THR CG2 4382 -2.292 1.050 -0.216 + 310THR HG21 4383 -2.186 1.024 -0.235 + 310THR HG22 4384 -2.346 0.959 -0.183 + 310THR HG23 4385 -2.296 1.123 -0.133 + 310THR C 4386 -2.393 0.885 -0.441 + 310THR O 4387 -2.513 0.865 -0.440 + 311PHE N 4388 -2.304 0.785 -0.421 + 311PHE HN 4389 -2.206 0.804 -0.422 + 311PHE CA 4390 -2.342 0.649 -0.391 + 311PHE HA 4391 -2.450 0.639 -0.384 + 311PHE CB 4392 -2.286 0.547 -0.494 + 311PHE HB1 4393 -2.318 0.444 -0.468 + 311PHE HB2 4394 -2.175 0.549 -0.495 + 311PHE CG 4395 -2.336 0.579 -0.632 + 311PHE CD1 4396 -2.458 0.528 -0.677 + 311PHE HD1 4397 -2.519 0.468 -0.611 + 311PHE CE1 4398 -2.502 0.551 -0.809 + 311PHE HE1 4399 -2.596 0.511 -0.842 + 311PHE CZ 4400 -2.421 0.624 -0.897 + 311PHE HZ 4401 -2.453 0.639 -0.999 + 311PHE CD2 4402 -2.257 0.654 -0.721 + 311PHE HD2 4403 -2.162 0.693 -0.688 + 311PHE CE2 4404 -2.299 0.676 -0.853 + 311PHE HE2 4405 -2.236 0.732 -0.921 + 311PHE C 4406 -2.283 0.618 -0.257 + 311PHE O 4407 -2.162 0.633 -0.236 + 312GLN N 4408 -2.364 0.575 -0.160 + 312GLN HN 4409 -2.461 0.563 -0.177 + 312GLN CA 4410 -2.314 0.516 -0.037 + 312GLN HA 4411 -2.235 0.578 0.002 + 312GLN CB 4412 -2.429 0.502 0.067 + 312GLN HB1 4413 -2.499 0.421 0.034 + 312GLN HB2 4414 -2.487 0.597 0.066 + 312GLN CG 4415 -2.385 0.475 0.213 + 312GLN HG1 4416 -2.324 0.382 0.217 + 312GLN HG2 4417 -2.476 0.459 0.274 + 312GLN CD 4418 -2.306 0.591 0.274 + 312GLN OE1 4419 -2.307 0.705 0.228 + 312GLN NE2 4420 -2.240 0.563 0.389 + 312GLN HE21 4421 -2.181 0.635 0.424 + 312GLN HE22 4422 -2.234 0.468 0.420 + 312GLN C 4423 -2.257 0.379 -0.071 + 312GLN O 4424 -2.300 0.317 -0.168 + 313GLN N 4425 -2.159 0.329 0.008 + 313GLN HN 4426 -2.118 0.385 0.079 + 313GLN CA 4427 -2.122 0.187 0.013 + 313GLN HA 4428 -2.056 0.169 -0.070 + 313GLN CB 4429 -2.045 0.162 0.146 + 313GLN HB1 4430 -2.115 0.180 0.231 + 313GLN HB2 4431 -1.965 0.238 0.154 + 313GLN CG 4432 -1.982 0.022 0.166 + 313GLN HG1 4433 -2.054 -0.058 0.142 + 313GLN HG2 4434 -1.952 0.009 0.272 + 313GLN CD 4435 -1.860 0.003 0.075 + 313GLN OE1 4436 -1.875 -0.005 -0.046 + 313GLN NE2 4437 -1.738 -0.002 0.134 + 313GLN HE21 4438 -1.661 -0.021 0.074 + 313GLN HE22 4439 -1.730 -0.007 0.233 + 313GLN C 4440 -2.244 0.094 0.004 + 313GLN O 4441 -2.340 0.118 0.075 + 314PRO N 4442 -2.251 -0.009 -0.083 + 314PRO CD 4443 -2.161 -0.034 -0.194 + 314PRO HD1 4444 -2.072 -0.091 -0.158 + 314PRO HD2 4445 -2.128 0.061 -0.243 + 314PRO CA 4446 -2.364 -0.100 -0.085 + 314PRO HA 4447 -2.451 -0.040 -0.109 + 314PRO CB 4448 -2.331 -0.201 -0.195 + 314PRO HB1 4449 -2.422 -0.241 -0.243 + 314PRO HB2 4450 -2.270 -0.286 -0.154 + 314PRO CG 4451 -2.243 -0.120 -0.290 + 314PRO HG1 4452 -2.179 -0.184 -0.354 + 314PRO HG2 4453 -2.306 -0.054 -0.354 + 314PRO C 4454 -2.392 -0.167 0.047 + 314PRO O 4455 -2.299 -0.198 0.121 + 315ASN N 4456 -2.520 -0.194 0.078 + 315ASN HN 4457 -2.594 -0.158 0.024 + 315ASN CA 4458 -2.554 -0.289 0.181 + 315ASN HA 4459 -2.500 -0.259 0.270 + 315ASN CB 4460 -2.706 -0.296 0.211 + 315ASN HB1 4461 -2.730 -0.388 0.267 + 315ASN HB2 4462 -2.763 -0.298 0.116 + 315ASN CG 4463 -2.748 -0.174 0.292 + 315ASN OD1 4464 -2.734 -0.058 0.252 + 315ASN ND2 4465 -2.806 -0.199 0.411 + 315ASN HD21 4466 -2.835 -0.124 0.470 + 315ASN HD22 4467 -2.832 -0.293 0.436 + 315ASN C 4468 -2.503 -0.428 0.147 + 315ASN O 4469 -2.507 -0.471 0.030 + 316ALA N 4470 -2.455 -0.496 0.250 + 316ALA HN 4471 -2.450 -0.455 0.341 + 316ALA CA 4472 -2.411 -0.632 0.246 + 316ALA HA 4473 -2.435 -0.678 0.151 + 316ALA CB 4474 -2.260 -0.638 0.274 + 316ALA HB1 4475 -2.235 -0.588 0.370 + 316ALA HB2 4476 -2.204 -0.586 0.193 + 316ALA HB3 4477 -2.223 -0.743 0.279 + 316ALA C 4478 -2.489 -0.700 0.356 + 316ALA O 4479 -2.507 -0.647 0.463 + 317GLU N 4480 -2.540 -0.822 0.326 + 317GLU HN 4481 -2.529 -0.863 0.237 + 317GLU CA 4482 -2.610 -0.900 0.425 + 317GLU HA 4483 -2.613 -0.849 0.521 + 317GLU CB 4484 -2.755 -0.934 0.382 + 317GLU HB1 4485 -2.803 -0.988 0.468 + 317GLU HB2 4486 -2.754 -1.001 0.294 + 317GLU CG 4487 -2.837 -0.807 0.348 + 317GLU HG1 4488 -2.807 -0.767 0.249 + 317GLU HG2 4489 -2.816 -0.729 0.425 + 317GLU CD 4490 -2.988 -0.831 0.349 + 317GLU OE1 4491 -3.040 -0.859 0.458 + 317GLU OE2 4492 -3.053 -0.812 0.241 + 317GLU C 4493 -2.527 -1.024 0.443 + 317GLU O 4494 -2.507 -1.103 0.348 + 318LEU N 4495 -2.470 -1.042 0.562 + 318LEU HN 4496 -2.495 -0.981 0.638 + 318LEU CA 4497 -2.371 -1.142 0.588 + 318LEU HA 4498 -2.380 -1.223 0.517 + 318LEU CB 4499 -2.230 -1.077 0.578 + 318LEU HB1 4500 -2.220 -0.999 0.658 + 318LEU HB2 4501 -2.225 -1.024 0.481 + 318LEU CG 4502 -2.109 -1.172 0.584 + 318LEU HG 4503 -2.113 -1.230 0.679 + 318LEU CD1 4504 -2.108 -1.270 0.467 + 318LEU HD11 4505 -2.107 -1.215 0.370 + 318LEU HD12 4506 -2.197 -1.337 0.468 + 318LEU HD13 4507 -2.017 -1.334 0.472 + 318LEU CD2 4508 -1.980 -1.090 0.585 + 318LEU HD21 4509 -1.969 -1.032 0.679 + 318LEU HD22 4510 -1.978 -1.018 0.500 + 318LEU HD23 4511 -1.891 -1.156 0.574 + 318LEU C 4512 -2.400 -1.195 0.727 + 318LEU O 4513 -2.394 -1.123 0.825 + 319GLY N 4514 -2.437 -1.325 0.740 + 319GLY HN 4515 -2.440 -1.384 0.660 + 319GLY CA 4516 -2.472 -1.382 0.870 + 319GLY HA1 4517 -2.386 -1.372 0.934 + 319GLY HA2 4518 -2.497 -1.486 0.852 + 319GLY C 4519 -2.591 -1.319 0.939 + 319GLY O 4520 -2.705 -1.327 0.895 + 320SER N 4521 -2.568 -1.257 1.057 + 320SER HN 4522 -2.476 -1.258 1.095 + 320SER CA 4523 -2.669 -1.183 1.130 + 320SER HA 4524 -2.768 -1.209 1.095 + 320SER CB 4525 -2.661 -1.212 1.283 + 320SER HB1 4526 -2.681 -1.320 1.296 + 320SER HB2 4527 -2.740 -1.156 1.339 + 320SER OG 4528 -2.532 -1.185 1.339 + 320SER HG1 4529 -2.509 -1.094 1.316 + 320SER C 4530 -2.656 -1.033 1.112 + 320SER O 4531 -2.729 -0.955 1.171 + 321TYR N 4532 -2.559 -0.992 1.027 + 321TYR HN 4533 -2.506 -1.058 0.974 + 321TYR CA 4534 -2.532 -0.855 0.994 + 321TYR HA 4535 -2.568 -0.791 1.074 + 321TYR CB 4536 -2.378 -0.831 0.980 + 321TYR HB1 4537 -2.335 -0.905 0.910 + 321TYR HB2 4538 -2.329 -0.846 1.079 + 321TYR CG 4539 -2.343 -0.694 0.929 + 321TYR CD1 4540 -2.327 -0.670 0.791 + 321TYR HD1 4541 -2.337 -0.752 0.721 + 321TYR CE1 4542 -2.303 -0.540 0.744 + 321TYR HE1 4543 -2.293 -0.522 0.638 + 321TYR CZ 4544 -2.292 -0.435 0.835 + 321TYR OH 4545 -2.270 -0.301 0.795 + 321TYR HH 4546 -2.209 -0.264 0.859 + 321TYR CD2 4547 -2.328 -0.588 1.019 + 321TYR HD2 4548 -2.338 -0.605 1.125 + 321TYR CE2 4549 -2.301 -0.459 0.972 + 321TYR HE2 4550 -2.289 -0.378 1.042 + 321TYR C 4551 -2.610 -0.812 0.870 + 321TYR O 4552 -2.629 -0.889 0.774 + 322SER N 4553 -2.654 -0.687 0.868 + 322SER HN 4554 -2.632 -0.627 0.944 + 322SER CA 4555 -2.707 -0.620 0.751 + 322SER HA 4556 -2.659 -0.658 0.662 + 322SER CB 4557 -2.861 -0.629 0.739 + 322SER HB1 4558 -2.910 -0.580 0.826 + 322SER HB2 4559 -2.891 -0.736 0.739 + 322SER OG 4560 -2.907 -0.568 0.618 + 322SER HG1 4561 -2.932 -0.641 0.559 + 322SER C 4562 -2.666 -0.476 0.774 + 322SER O 4563 -2.669 -0.428 0.885 + 323GLY N 4564 -2.621 -0.408 0.665 + 323GLY HN 4565 -2.607 -0.456 0.579 + 323GLY CA 4566 -2.578 -0.269 0.673 + 323GLY HA1 4567 -2.533 -0.250 0.769 + 323GLY HA2 4568 -2.663 -0.206 0.651 + 323GLY C 4569 -2.474 -0.240 0.569 + 323GLY O 4570 -2.440 -0.326 0.486 + 324ASN N 4571 -2.423 -0.116 0.567 + 324ASN HN 4572 -2.457 -0.048 0.632 + 324ASN CA 4573 -2.320 -0.069 0.475 + 324ASN HA 4574 -2.280 -0.153 0.419 + 324ASN CB 4575 -2.383 0.030 0.374 + 324ASN HB1 4576 -2.454 -0.027 0.311 + 324ASN HB2 4577 -2.304 0.071 0.308 + 324ASN CG 4578 -2.458 0.147 0.438 + 324ASN OD1 4579 -2.446 0.184 0.556 + 324ASN ND2 4580 -2.547 0.209 0.357 + 324ASN HD21 4581 -2.554 0.177 0.263 + 324ASN HD22 4582 -2.605 0.279 0.397 + 324ASN C 4583 -2.203 -0.005 0.547 + 324ASN O 4584 -2.129 0.079 0.491 + 325GLU N 4585 -2.183 -0.039 0.674 + 325GLU HN 4586 -2.236 -0.116 0.712 + 325GLU CA 4587 -2.086 0.022 0.762 + 325GLU HA 4588 -2.027 0.094 0.708 + 325GLU CB 4589 -2.157 0.091 0.881 + 325GLU HB1 4590 -2.229 0.019 0.924 + 325GLU HB2 4591 -2.216 0.176 0.839 + 325GLU CG 4592 -2.066 0.142 0.996 + 325GLU HG1 4593 -1.990 0.214 0.959 + 325GLU HG2 4594 -2.012 0.058 1.042 + 325GLU CD 4595 -2.150 0.210 1.104 + 325GLU OE1 4596 -2.157 0.154 1.216 + 325GLU OE2 4597 -2.214 0.316 1.075 + 325GLU C 4598 -1.990 -0.084 0.814 + 325GLU O 4599 -2.032 -0.183 0.871 + 326LEU N 4600 -1.858 -0.061 0.794 + 326LEU HN 4601 -1.824 0.022 0.752 + 326LEU CA 4602 -1.755 -0.149 0.846 + 326LEU HA 4603 -1.786 -0.252 0.830 + 326LEU CB 4604 -1.622 -0.125 0.771 + 326LEU HB1 4605 -1.576 -0.029 0.803 + 326LEU HB2 4606 -1.648 -0.114 0.663 + 326LEU CG 4607 -1.517 -0.238 0.777 + 326LEU HG 4608 -1.567 -0.335 0.753 + 326LEU CD1 4609 -1.410 -0.215 0.668 + 326LEU HD11 4610 -1.353 -0.122 0.687 + 326LEU HD12 4611 -1.457 -0.208 0.567 + 326LEU HD13 4612 -1.339 -0.300 0.666 + 326LEU CD2 4613 -1.448 -0.253 0.914 + 326LEU HD21 4614 -1.520 -0.282 0.992 + 326LEU HD22 4615 -1.398 -0.158 0.943 + 326LEU HD23 4616 -1.371 -0.333 0.907 + 326LEU C 4617 -1.745 -0.123 0.996 + 326LEU O 4618 -1.704 -0.016 1.042 + 327ASN N 4619 -1.787 -0.222 1.076 + 327ASN HN 4620 -1.818 -0.308 1.037 + 327ASN CA 4621 -1.801 -0.209 1.219 + 327ASN HA 4622 -1.723 -0.145 1.255 + 327ASN CB 4623 -1.939 -0.148 1.262 + 327ASN HB1 4624 -1.943 -0.044 1.222 + 327ASN HB2 4625 -1.945 -0.142 1.372 + 327ASN CG 4626 -2.062 -0.224 1.212 + 327ASN OD1 4627 -2.059 -0.341 1.176 + 327ASN ND2 4628 -2.177 -0.152 1.214 + 327ASN HD21 4629 -2.175 -0.055 1.234 + 327ASN HD22 4630 -2.261 -0.200 1.186 + 327ASN C 4631 -1.775 -0.346 1.279 + 327ASN O 4632 -1.757 -0.445 1.207 + 328ASP N 4633 -1.770 -0.358 1.413 + 328ASP HN 4634 -1.779 -0.279 1.473 + 328ASP CA 4635 -1.741 -0.483 1.481 + 328ASP HA 4636 -1.644 -0.517 1.446 + 328ASP CB 4637 -1.735 -0.461 1.635 + 328ASP HB1 4638 -1.719 -0.559 1.686 + 328ASP HB2 4639 -1.831 -0.418 1.670 + 328ASP CG 4640 -1.622 -0.368 1.677 + 328ASP OD1 4641 -1.504 -0.414 1.681 + 328ASP OD2 4642 -1.653 -0.250 1.706 + 328ASP C 4643 -1.841 -0.594 1.448 + 328ASP O 4644 -1.801 -0.711 1.432 + 329ASP N 4645 -1.972 -0.561 1.434 + 329ASP HN 4646 -2.002 -0.468 1.449 + 329ASP CA 4647 -2.076 -0.654 1.393 + 329ASP HA 4648 -2.073 -0.737 1.462 + 329ASP CB 4649 -2.220 -0.590 1.397 + 329ASP HB1 4650 -2.292 -0.662 1.352 + 329ASP HB2 4651 -2.221 -0.497 1.337 + 329ASP CG 4652 -2.276 -0.559 1.536 + 329ASP OD1 4653 -2.211 -0.596 1.638 + 329ASP OD2 4654 -2.389 -0.504 1.543 + 329ASP C 4655 -2.050 -0.712 1.255 + 329ASP O 4656 -2.065 -0.835 1.236 + 330TYR N 4657 -2.009 -0.632 1.155 + 330TYR HN 4658 -2.001 -0.532 1.170 + 330TYR CA 4659 -1.967 -0.678 1.023 + 330TYR HA 4660 -2.049 -0.736 0.981 + 330TYR CB 4661 -1.938 -0.558 0.927 + 330TYR HB1 4662 -1.870 -0.487 0.977 + 330TYR HB2 4663 -2.032 -0.503 0.904 + 330TYR CG 4664 -1.875 -0.600 0.796 + 330TYR CD1 4665 -1.949 -0.670 0.699 + 330TYR HD1 4666 -2.054 -0.688 0.715 + 330TYR CE1 4667 -1.887 -0.720 0.584 + 330TYR HE1 4668 -1.944 -0.776 0.511 + 330TYR CZ 4669 -1.750 -0.703 0.565 + 330TYR OH 4670 -1.687 -0.758 0.452 + 330TYR HH 4671 -1.592 -0.771 0.469 + 330TYR CD2 4672 -1.738 -0.579 0.773 + 330TYR HD2 4673 -1.678 -0.527 0.846 + 330TYR CE2 4674 -1.675 -0.631 0.659 + 330TYR HE2 4675 -1.568 -0.620 0.644 + 330TYR C 4676 -1.849 -0.774 1.029 + 330TYR O 4677 -1.853 -0.883 0.974 + 331CYS N 4678 -1.742 -0.736 1.102 + 331CYS HN 4679 -1.742 -0.648 1.148 + 331CYS CA 4680 -1.619 -0.815 1.108 + 331CYS HA 4681 -1.591 -0.840 1.007 + 331CYS CB 4682 -1.506 -0.734 1.175 + 331CYS HB1 4683 -1.413 -0.795 1.176 + 331CYS HB2 4684 -1.535 -0.710 1.280 + 331CYS SG 4685 -1.474 -0.579 1.087 + 331CYS C 4686 -1.638 -0.945 1.181 + 331CYS O 4687 -1.584 -1.051 1.141 + 332THR N 4688 -1.718 -0.946 1.287 + 332THR HN 4689 -1.761 -0.859 1.315 + 332THR CA 4690 -1.757 -1.067 1.360 + 332THR HA 4691 -1.666 -1.118 1.390 + 332THR CB 4692 -1.841 -1.035 1.484 + 332THR HB 4693 -1.936 -0.985 1.454 + 332THR OG1 4694 -1.771 -0.947 1.572 + 332THR HG1 4695 -1.764 -0.863 1.523 + 332THR CG2 4696 -1.872 -1.163 1.564 + 332THR HG21 4697 -1.777 -1.211 1.595 + 332THR HG22 4698 -1.929 -1.235 1.503 + 332THR HG23 4699 -1.930 -1.138 1.655 + 332THR C 4700 -1.837 -1.161 1.272 + 332THR O 4701 -1.816 -1.284 1.271 + 333ALA N 4702 -1.931 -1.107 1.194 + 333ALA HN 4703 -1.946 -1.008 1.193 + 333ALA CA 4704 -2.007 -1.182 1.095 + 333ALA HA 4705 -2.053 -1.265 1.145 + 333ALA CB 4706 -2.116 -1.092 1.033 + 333ALA HB1 4707 -2.071 -1.005 0.980 + 333ALA HB2 4708 -2.183 -1.052 1.113 + 333ALA HB3 4709 -2.177 -1.149 0.960 + 333ALA C 4710 -1.921 -1.237 0.984 + 333ALA O 4711 -1.937 -1.357 0.946 + 334GLU N 4712 -1.826 -1.161 0.931 + 334GLU HN 4713 -1.816 -1.064 0.959 + 334GLU CA 4714 -1.736 -1.202 0.826 + 334GLU HA 4715 -1.795 -1.236 0.743 + 334GLU CB 4716 -1.650 -1.083 0.780 + 334GLU HB1 4717 -1.584 -1.048 0.861 + 334GLU HB2 4718 -1.717 -0.998 0.753 + 334GLU CG 4719 -1.565 -1.119 0.655 + 334GLU HG1 4720 -1.633 -1.148 0.573 + 334GLU HG2 4721 -1.494 -1.201 0.674 + 334GLU CD 4722 -1.485 -0.999 0.606 + 334GLU OE1 4723 -1.466 -0.903 0.680 + 334GLU OE2 4724 -1.446 -1.010 0.484 + 334GLU C 4725 -1.648 -1.320 0.865 + 334GLU O 4726 -1.639 -1.419 0.794 + 335GLU N 4727 -1.589 -1.316 0.987 + 335GLU HN 4728 -1.594 -1.233 1.042 + 335GLU CA 4729 -1.513 -1.428 1.043 + 335GLU HA 4730 -1.435 -1.453 0.972 + 335GLU CB 4731 -1.448 -1.390 1.178 + 335GLU HB1 4732 -1.406 -1.482 1.225 + 335GLU HB2 4733 -1.526 -1.348 1.246 + 335GLU CG 4734 -1.330 -1.288 1.168 + 335GLU HG1 4735 -1.367 -1.193 1.126 + 335GLU HG2 4736 -1.252 -1.327 1.101 + 335GLU CD 4737 -1.271 -1.260 1.307 + 335GLU OE1 4738 -1.346 -1.257 1.404 + 335GLU OE2 4739 -1.144 -1.242 1.319 + 335GLU C 4740 -1.599 -1.553 1.062 + 335GLU O 4741 -1.554 -1.668 1.045 + 336ALA N 4742 -1.725 -1.539 1.103 + 336ALA HN 4743 -1.762 -1.447 1.119 + 336ALA CA 4744 -1.818 -1.651 1.110 + 336ALA HA 4745 -1.771 -1.729 1.167 + 336ALA CB 4746 -1.946 -1.607 1.184 + 336ALA HB1 4747 -2.002 -1.532 1.123 + 336ALA HB2 4748 -1.920 -1.560 1.281 + 336ALA HB3 4749 -2.012 -1.694 1.202 + 336ALA C 4750 -1.853 -1.713 0.976 + 336ALA O 4751 -1.860 -1.838 0.966 + 337GLU N 4752 -1.876 -1.634 0.872 + 337GLU HN 4753 -1.869 -1.534 0.883 + 337GLU CA 4754 -1.927 -1.680 0.744 + 337GLU HA 4755 -1.989 -1.767 0.761 + 337GLU CB 4756 -2.013 -1.570 0.678 + 337GLU HB1 4757 -2.039 -1.598 0.574 + 337GLU HB2 4758 -1.953 -1.476 0.674 + 337GLU CG 4759 -2.146 -1.540 0.753 + 337GLU HG1 4760 -2.194 -1.453 0.705 + 337GLU HG2 4761 -2.125 -1.513 0.859 + 337GLU CD 4762 -2.247 -1.655 0.753 + 337GLU OE1 4763 -2.296 -1.689 0.640 + 337GLU OE2 4764 -2.281 -1.709 0.860 + 337GLU C 4765 -1.816 -1.721 0.649 + 337GLU O 4766 -1.829 -1.825 0.580 + 338PHE N 4767 -1.706 -1.646 0.642 + 338PHE HN 4768 -1.696 -1.562 0.699 + 338PHE CA 4769 -1.595 -1.668 0.549 + 338PHE HA 4770 -1.625 -1.737 0.471 + 338PHE CB 4771 -1.544 -1.535 0.486 + 338PHE HB1 4772 -1.459 -1.557 0.418 + 338PHE HB2 4773 -1.509 -1.466 0.566 + 338PHE CG 4774 -1.644 -1.458 0.401 + 338PHE CD1 4775 -1.766 -1.511 0.356 + 338PHE HD1 4776 -1.796 -1.610 0.384 + 338PHE CE1 4777 -1.850 -1.435 0.273 + 338PHE HE1 4778 -1.945 -1.476 0.241 + 338PHE CZ 4779 -1.812 -1.306 0.234 + 338PHE HZ 4780 -1.876 -1.248 0.169 + 338PHE CD2 4781 -1.608 -1.328 0.362 + 338PHE HD2 4782 -1.515 -1.285 0.397 + 338PHE CE2 4783 -1.691 -1.253 0.278 + 338PHE HE2 4784 -1.661 -1.153 0.251 + 338PHE C 4785 -1.478 -1.730 0.621 + 338PHE O 4786 -1.375 -1.764 0.558 + 339GLY N 4787 -1.487 -1.753 0.752 + 339GLY HN 4788 -1.566 -1.717 0.803 + 339GLY CA 4789 -1.380 -1.811 0.831 + 339GLY HA1 4790 -1.336 -1.892 0.774 + 339GLY HA2 4791 -1.423 -1.844 0.924 + 339GLY C 4792 -1.268 -1.718 0.865 + 339GLY O 4793 -1.260 -1.603 0.822 + 340GLY N 4794 -1.175 -1.769 0.948 + 340GLY HN 4795 -1.192 -1.860 0.986 + 340GLY CA 4796 -1.063 -1.694 1.001 + 340GLY HA1 4797 -1.044 -1.606 0.941 + 340GLY HA2 4798 -0.979 -1.761 1.006 + 340GLY C 4799 -1.088 -1.648 1.142 + 340GLY O 4800 -1.190 -1.678 1.205 + 341SER N 4801 -0.989 -1.578 1.197 + 341SER HN 4802 -0.909 -1.555 1.142 + 341SER CA 4803 -0.995 -1.529 1.333 + 341SER HA 4804 -1.088 -1.475 1.345 + 341SER CB 4805 -0.985 -1.642 1.441 + 341SER HB1 4806 -1.069 -1.712 1.423 + 341SER HB2 4807 -0.997 -1.597 1.542 + 341SER OG 4808 -0.863 -1.717 1.437 + 341SER HG1 4809 -0.791 -1.652 1.443 + 341SER C 4810 -0.884 -1.431 1.362 + 341SER O 4811 -0.873 -1.378 1.472 + 342SER N 4812 -0.795 -1.403 1.265 + 342SER HN 4813 -0.802 -1.438 1.171 + 342SER CA 4814 -0.680 -1.317 1.282 + 342SER HA 4815 -0.625 -1.357 1.366 + 342SER CB 4816 -0.586 -1.324 1.160 + 342SER HB1 4817 -0.539 -1.425 1.161 + 342SER HB2 4818 -0.505 -1.248 1.165 + 342SER OG 4819 -0.658 -1.311 1.038 + 342SER HG1 4820 -0.655 -1.215 1.015 + 342SER C 4821 -0.714 -1.174 1.322 + 342SER O 4822 -0.646 -1.117 1.408 + 343PHE N 4823 -0.821 -1.115 1.265 + 343PHE HN 4824 -0.875 -1.163 1.196 + 343PHE CA 4825 -0.869 -0.982 1.300 + 343PHE HA 4826 -0.786 -0.914 1.289 + 343PHE CB 4827 -0.984 -0.940 1.203 + 343PHE HB1 4828 -1.071 -1.007 1.214 + 343PHE HB2 4829 -0.946 -0.950 1.099 + 343PHE CG 4830 -1.028 -0.796 1.221 + 343PHE CD1 4831 -0.956 -0.693 1.159 + 343PHE HD1 4832 -0.866 -0.718 1.104 + 343PHE CE1 4833 -0.999 -0.560 1.164 + 343PHE HE1 4834 -0.943 -0.484 1.113 + 343PHE CZ 4835 -1.117 -0.529 1.232 + 343PHE HZ 4836 -1.152 -0.427 1.232 + 343PHE CD2 4837 -1.148 -0.763 1.288 + 343PHE HD2 4838 -1.207 -0.842 1.332 + 343PHE CE2 4839 -1.192 -0.630 1.293 + 343PHE HE2 4840 -1.285 -0.605 1.341 + 343PHE C 4841 -0.913 -0.973 1.446 + 343PHE O 4842 -0.874 -0.883 1.522 + 344SER N 4843 -0.993 -1.071 1.493 + 344SER HN 4844 -1.027 -1.142 1.429 + 344SER CA 4845 -1.036 -1.081 1.632 + 344SER HA 4846 -1.071 -0.982 1.659 + 344SER CB 4847 -1.155 -1.176 1.655 + 344SER HB1 4848 -1.242 -1.137 1.597 + 344SER HB2 4849 -1.184 -1.177 1.762 + 344SER OG 4850 -1.129 -1.309 1.611 + 344SER HG1 4851 -1.137 -1.303 1.513 + 344SER C 4852 -0.925 -1.112 1.731 + 344SER O 4853 -0.923 -1.057 1.842 + 345ASP N 4854 -0.827 -1.198 1.692 + 345ASP HN 4855 -0.838 -1.245 1.603 + 345ASP CA 4856 -0.707 -1.233 1.767 + 345ASP HA 4857 -0.739 -1.275 1.862 + 345ASP CB 4858 -0.617 -1.337 1.691 + 345ASP HB1 4859 -0.520 -1.346 1.744 + 345ASP HB2 4860 -0.598 -1.298 1.589 + 345ASP CG 4861 -0.671 -1.479 1.680 + 345ASP OD1 4862 -0.764 -1.519 1.753 + 345ASP OD2 4863 -0.605 -1.558 1.604 + 345ASP C 4864 -0.622 -1.110 1.798 + 345ASP O 4865 -0.565 -1.095 1.907 + 346LYS N 4866 -0.613 -1.016 1.702 + 346LYS HN 4867 -0.658 -1.031 1.614 + 346LYS CA 4868 -0.534 -0.894 1.715 + 346LYS HA 4869 -0.456 -0.909 1.788 + 346LYS CB 4870 -0.464 -0.858 1.581 + 346LYS HB1 4871 -0.444 -0.749 1.574 + 346LYS HB2 4872 -0.533 -0.883 1.497 + 346LYS CG 4873 -0.329 -0.928 1.560 + 346LYS HG1 4874 -0.259 -0.892 1.639 + 346LYS HG2 4875 -0.288 -0.894 1.462 + 346LYS CD 4876 -0.333 -1.082 1.561 + 346LYS HD1 4877 -0.402 -1.115 1.481 + 346LYS HD2 4878 -0.374 -1.116 1.659 + 346LYS CE 4879 -0.194 -1.143 1.541 + 346LYS HE1 4880 -0.127 -1.114 1.625 + 346LYS HE2 4881 -0.149 -1.108 1.447 + 346LYS NZ 4882 -0.201 -1.290 1.537 + 346LYS HZ1 4883 -0.264 -1.323 1.460 + 346LYS HZ2 4884 -0.240 -1.326 1.625 + 346LYS HZ3 4885 -0.105 -1.328 1.520 + 346LYS C 4886 -0.615 -0.778 1.769 + 346LYS O 4887 -0.568 -0.665 1.780 + 347GLY N 4888 -0.740 -0.805 1.812 + 347GLY HN 4889 -0.776 -0.897 1.797 + 347GLY CA 4890 -0.816 -0.714 1.898 + 347GLY HA1 4891 -0.749 -0.648 1.949 + 347GLY HA2 4892 -0.872 -0.776 1.965 + 347GLY C 4893 -0.915 -0.629 1.824 + 347GLY O 4894 -0.972 -0.536 1.881 + 348GLY N 4895 -0.940 -0.661 1.695 + 348GLY HN 4896 -0.889 -0.738 1.653 + 348GLY CA 4897 -1.033 -0.595 1.604 + 348GLY HA1 4898 -1.133 -0.622 1.636 + 348GLY HA2 4899 -1.009 -0.632 1.505 + 348GLY C 4900 -1.026 -0.445 1.597 + 348GLY O 4901 -0.918 -0.383 1.613 + 349LEU N 4902 -1.139 -0.377 1.576 + 349LEU HN 4903 -1.227 -0.424 1.566 + 349LEU CA 4904 -1.144 -0.232 1.558 + 349LEU HA 4905 -1.073 -0.207 1.481 + 349LEU CB 4906 -1.284 -0.184 1.514 + 349LEU HB1 4907 -1.289 -0.072 1.516 + 349LEU HB2 4908 -1.360 -0.222 1.585 + 349LEU CG 4909 -1.325 -0.226 1.371 + 349LEU HG 4910 -1.319 -0.337 1.363 + 349LEU CD1 4911 -1.470 -0.185 1.346 + 349LEU HD11 4912 -1.480 -0.074 1.348 + 349LEU HD12 4913 -1.536 -0.228 1.424 + 349LEU HD13 4914 -1.503 -0.222 1.246 + 349LEU CD2 4915 -1.235 -0.163 1.264 + 349LEU HD21 4916 -1.129 -0.196 1.274 + 349LEU HD22 4917 -1.239 -0.052 1.269 + 349LEU HD23 4918 -1.270 -0.194 1.163 + 349LEU C 4919 -1.103 -0.157 1.683 + 349LEU O 4920 -1.052 -0.044 1.677 + 350THR N 4921 -1.122 -0.216 1.801 + 350THR HN 4922 -1.160 -0.308 1.799 + 350THR CA 4923 -1.076 -0.159 1.927 + 350THR HA 4924 -1.116 -0.059 1.933 + 350THR CB 4925 -1.128 -0.238 2.046 + 350THR HB 4926 -1.111 -0.347 2.027 + 350THR OG1 4927 -1.267 -0.211 2.061 + 350THR HG1 4928 -1.311 -0.247 1.982 + 350THR CG2 4929 -1.063 -0.200 2.180 + 350THR HG21 4930 -1.072 -0.091 2.198 + 350THR HG22 4931 -0.956 -0.227 2.183 + 350THR HG23 4932 -1.113 -0.255 2.262 + 350THR C 4933 -0.927 -0.142 1.938 + 350THR O 4934 -0.878 -0.036 1.981 + 351GLN N 4935 -0.849 -0.243 1.898 + 351GLN HN 4936 -0.889 -0.329 1.863 + 351GLN CA 4937 -0.705 -0.232 1.887 + 351GLN HA 4938 -0.668 -0.190 1.979 + 351GLN CB 4939 -0.639 -0.370 1.862 + 351GLN HB1 4940 -0.682 -0.415 1.770 + 351GLN HB2 4941 -0.667 -0.437 1.946 + 351GLN CG 4942 -0.485 -0.367 1.850 + 351GLN HG1 4943 -0.456 -0.311 1.758 + 351GLN HG2 4944 -0.446 -0.470 1.839 + 351GLN CD 4945 -0.417 -0.303 1.972 + 351GLN OE1 4946 -0.469 -0.286 2.080 + 351GLN NE2 4947 -0.287 -0.268 1.951 + 351GLN HE21 4948 -0.245 -0.291 1.863 + 351GLN HE22 4949 -0.233 -0.241 2.030 + 351GLN C 4950 -0.663 -0.138 1.776 + 351GLN O 4951 -0.574 -0.052 1.794 + 352PHE N 4952 -0.730 -0.147 1.661 + 352PHE HN 4953 -0.801 -0.218 1.652 + 352PHE CA 4954 -0.706 -0.071 1.541 + 352PHE HA 4955 -0.603 -0.088 1.513 + 352PHE CB 4956 -0.802 -0.121 1.430 + 352PHE HB1 4957 -0.906 -0.095 1.455 + 352PHE HB2 4958 -0.794 -0.231 1.416 + 352PHE CG 4959 -0.766 -0.056 1.301 + 352PHE CD1 4960 -0.639 -0.082 1.246 + 352PHE HD1 4961 -0.573 -0.153 1.293 + 352PHE CE1 4962 -0.596 -0.013 1.133 + 352PHE HE1 4963 -0.498 -0.032 1.093 + 352PHE CZ 4964 -0.680 0.080 1.072 + 352PHE HZ 4965 -0.647 0.131 0.984 + 352PHE CD2 4966 -0.851 0.037 1.238 + 352PHE HD2 4967 -0.948 0.057 1.280 + 352PHE CE2 4968 -0.808 0.105 1.124 + 352PHE HE2 4969 -0.873 0.177 1.076 + 352PHE C 4970 -0.722 0.079 1.564 + 352PHE O 4971 -0.646 0.163 1.512 + 353LYS N 4972 -0.818 0.118 1.648 + 353LYS HN 4973 -0.877 0.047 1.687 + 353LYS CA 4974 -0.853 0.255 1.681 + 353LYS HA 4975 -0.881 0.303 1.589 + 353LYS CB 4976 -0.974 0.252 1.777 + 353LYS HB1 4977 -0.949 0.190 1.865 + 353LYS HB2 4978 -1.057 0.202 1.722 + 353LYS CG 4979 -1.023 0.390 1.824 + 353LYS HG1 4980 -1.042 0.454 1.735 + 353LYS HG2 4981 -0.946 0.439 1.887 + 353LYS CD 4982 -1.152 0.375 1.906 + 353LYS HD1 4983 -1.127 0.315 1.997 + 353LYS HD2 4984 -1.225 0.317 1.845 + 353LYS CE 4985 -1.214 0.508 1.946 + 353LYS HE1 4986 -1.250 0.562 1.856 + 353LYS HE2 4987 -1.140 0.572 1.998 + 353LYS NZ 4988 -1.329 0.484 2.036 + 353LYS HZ1 4989 -1.298 0.443 2.127 + 353LYS HZ2 4990 -1.394 0.418 1.988 + 353LYS HZ3 4991 -1.378 0.574 2.052 + 353LYS C 4992 -0.738 0.335 1.741 + 353LYS O 4993 -0.729 0.458 1.726 + 354LYS N 4994 -0.646 0.267 1.811 + 354LYS HN 4995 -0.655 0.168 1.818 + 354LYS CA 4996 -0.521 0.323 1.860 + 354LYS HA 4997 -0.546 0.408 1.921 + 354LYS CB 4998 -0.444 0.219 1.944 + 354LYS HB1 4999 -0.351 0.266 1.984 + 354LYS HB2 5000 -0.414 0.135 1.878 + 354LYS CG 5001 -0.525 0.162 2.061 + 354LYS HG1 5002 -0.620 0.117 2.022 + 354LYS HG2 5003 -0.553 0.243 2.131 + 354LYS CD 5004 -0.448 0.051 2.134 + 354LYS HD1 5005 -0.354 0.094 2.175 + 354LYS HD2 5006 -0.420 -0.025 2.058 + 354LYS CE 5007 -0.529 -0.015 2.246 + 354LYS HE1 5008 -0.624 -0.055 2.205 + 354LYS HE2 5009 -0.551 0.059 2.326 + 354LYS NZ 5010 -0.453 -0.128 2.305 + 354LYS HZ1 5011 -0.355 -0.097 2.329 + 354LYS HZ2 5012 -0.445 -0.203 2.232 + 354LYS HZ3 5013 -0.499 -0.168 2.389 + 354LYS C 5014 -0.431 0.373 1.748 + 354LYS O 5015 -0.373 0.483 1.759 + 355ALA N 5016 -0.419 0.299 1.637 + 355ALA HN 5017 -0.472 0.214 1.625 + 355ALA CA 5018 -0.344 0.337 1.518 + 355ALA HA 5019 -0.242 0.359 1.548 + 355ALA CB 5020 -0.343 0.223 1.415 + 355ALA HB1 5021 -0.444 0.204 1.373 + 355ALA HB2 5022 -0.307 0.129 1.462 + 355ALA HB3 5023 -0.275 0.247 1.331 + 355ALA C 5024 -0.399 0.464 1.455 + 355ALA O 5025 -0.325 0.558 1.425 + 356THR N 5026 -0.532 0.474 1.442 + 356THR HN 5027 -0.591 0.396 1.466 + 356THR CA 5028 -0.598 0.590 1.383 + 356THR HA 5029 -0.539 0.620 1.297 + 356THR CB 5030 -0.740 0.561 1.335 + 356THR HB 5031 -0.789 0.654 1.297 + 356THR OG1 5032 -0.821 0.504 1.437 + 356THR HG1 5033 -0.818 0.563 1.513 + 356THR CG2 5034 -0.734 0.461 1.219 + 356THR HG21 5035 -0.690 0.364 1.252 + 356THR HG22 5036 -0.672 0.500 1.136 + 356THR HG23 5037 -0.836 0.440 1.180 + 356THR C 5038 -0.602 0.709 1.476 + 356THR O 5039 -0.626 0.823 1.433 + 357SER N 5040 -0.582 0.687 1.607 + 357SER HN 5041 -0.570 0.593 1.638 + 357SER CA 5042 -0.569 0.793 1.708 + 357SER HA 5043 -0.638 0.872 1.685 + 357SER CB 5044 -0.593 0.744 1.853 + 357SER HB1 5045 -0.582 0.829 1.924 + 357SER HB2 5046 -0.519 0.665 1.880 + 357SER OG 5047 -0.725 0.691 1.868 + 357SER HG1 5048 -0.729 0.610 1.814 + 357SER C 5049 -0.430 0.852 1.709 + 357SER O 5050 -0.409 0.966 1.755 + 358GLY N 5051 -0.330 0.776 1.661 + 358GLY HN 5052 -0.350 0.684 1.628 + 358GLY CA 5053 -0.194 0.822 1.638 + 358GLY HA1 5054 -0.130 0.736 1.643 + 358GLY HA2 5055 -0.169 0.899 1.710 + 358GLY C 5056 -0.176 0.884 1.502 + 358GLY O 5057 -0.272 0.931 1.439 + 359GLY N 5058 -0.051 0.888 1.455 + 359GLY HN 5059 0.025 0.854 1.509 + 359GLY CA 5060 -0.018 0.928 1.319 + 359GLY HA1 5061 0.078 0.978 1.322 + 359GLY HA2 5062 -0.096 0.989 1.277 + 359GLY C 5063 -0.000 0.806 1.234 + 359GLY O 5064 0.037 0.700 1.279 + 360MET N 5065 -0.029 0.824 1.104 + 360MET HN 5066 -0.065 0.910 1.069 + 360MET CA 5067 -0.005 0.723 1.004 + 360MET HA 5068 0.078 0.661 1.035 + 360MET CB 5069 -0.131 0.637 0.976 + 360MET HB1 5070 -0.100 0.554 0.908 + 360MET HB2 5071 -0.208 0.699 0.924 + 360MET CG 5072 -0.198 0.575 1.101 + 360MET HG1 5073 -0.233 0.658 1.166 + 360MET HG2 5074 -0.121 0.520 1.158 + 360MET SD 5075 -0.340 0.465 1.066 + 360MET CE 5076 -0.248 0.319 1.010 + 360MET HE1 5077 -0.182 0.279 1.090 + 360MET HE2 5078 -0.184 0.342 0.923 + 360MET HE3 5079 -0.317 0.237 0.980 + 360MET C 5080 0.037 0.797 0.879 + 360MET O 5081 -0.017 0.904 0.846 + 361VAL N 5082 0.136 0.742 0.807 + 361VAL HN 5083 0.174 0.654 0.836 + 361VAL CA 5084 0.196 0.800 0.689 + 361VAL HA 5085 0.188 0.908 0.694 + 361VAL CB 5086 0.343 0.762 0.678 + 361VAL HB 5087 0.354 0.651 0.686 + 361VAL CG1 5088 0.406 0.808 0.544 + 361VAL HG11 5089 0.388 0.916 0.527 + 361VAL HG12 5090 0.364 0.750 0.459 + 361VAL HG13 5091 0.516 0.789 0.546 + 361VAL CG2 5092 0.418 0.827 0.797 + 361VAL HG21 5093 0.382 0.788 0.894 + 361VAL HG22 5094 0.403 0.937 0.798 + 361VAL HG23 5095 0.527 0.806 0.791 + 361VAL C 5096 0.119 0.753 0.567 + 361VAL O 5097 0.093 0.634 0.550 + 362LEU N 5098 0.076 0.847 0.480 + 362LEU HN 5099 0.094 0.943 0.500 + 362LEU CA 5100 0.013 0.816 0.353 + 362LEU HA 5101 -0.067 0.746 0.372 + 362LEU CB 5102 -0.045 0.944 0.287 + 362LEU HB1 5103 0.038 1.017 0.275 + 362LEU HB2 5104 -0.119 0.989 0.357 + 362LEU CG 5105 -0.113 0.927 0.149 + 362LEU HG 5106 -0.039 0.884 0.077 + 362LEU CD1 5107 -0.233 0.832 0.154 + 362LEU HD11 5108 -0.310 0.869 0.225 + 362LEU HD12 5109 -0.203 0.730 0.185 + 362LEU HD13 5110 -0.279 0.824 0.053 + 362LEU CD2 5111 -0.158 1.062 0.093 + 362LEU HD21 5112 -0.071 1.129 0.079 + 362LEU HD22 5113 -0.231 1.110 0.162 + 362LEU HD23 5114 -0.207 1.047 -0.006 + 362LEU C 5115 0.108 0.749 0.255 + 362LEU O 5116 0.218 0.798 0.229 + 363VAL N 5117 0.063 0.637 0.196 + 363VAL HN 5118 -0.026 0.598 0.220 + 363VAL CA 5119 0.136 0.558 0.100 + 363VAL HA 5120 0.229 0.608 0.076 + 363VAL CB 5121 0.166 0.417 0.148 + 363VAL HB 5122 0.074 0.354 0.145 + 363VAL CG1 5123 0.274 0.353 0.058 + 363VAL HG11 5124 0.361 0.421 0.046 + 363VAL HG12 5125 0.233 0.328 -0.042 + 363VAL HG13 5126 0.310 0.259 0.104 + 363VAL CG2 5127 0.212 0.418 0.295 + 363VAL HG21 5128 0.128 0.446 0.362 + 363VAL HG22 5129 0.296 0.488 0.312 + 363VAL HG23 5130 0.245 0.316 0.324 + 363VAL C 5131 0.052 0.552 -0.025 + 363VAL O 5132 -0.072 0.545 -0.020 + 364MET N 5133 0.115 0.556 -0.143 + 364MET HN 5134 0.215 0.564 -0.145 + 364MET CA 5135 0.048 0.536 -0.270 + 364MET HA 5136 -0.042 0.478 -0.255 + 364MET CB 5137 0.015 0.669 -0.343 + 364MET HB1 5138 -0.020 0.646 -0.447 + 364MET HB2 5139 0.109 0.728 -0.351 + 364MET CG 5140 -0.095 0.751 -0.274 + 364MET HG1 5141 -0.073 0.758 -0.165 + 364MET HG2 5142 -0.190 0.693 -0.283 + 364MET SD 5143 -0.119 0.919 -0.338 + 364MET CE 5144 0.027 0.991 -0.257 + 364MET HE1 5145 0.120 0.942 -0.292 + 364MET HE2 5146 0.022 0.977 -0.147 + 364MET HE3 5147 0.036 1.099 -0.278 + 364MET C 5148 0.141 0.451 -0.355 + 364MET O 5149 0.261 0.475 -0.361 + 365SER N 5150 0.087 0.346 -0.419 + 365SER HN 5151 -0.011 0.324 -0.412 + 365SER CA 5152 0.170 0.248 -0.486 + 365SER HA 5153 0.260 0.296 -0.520 + 365SER CB 5154 0.210 0.128 -0.394 + 365SER HB1 5155 0.263 0.169 -0.305 + 365SER HB2 5156 0.281 0.060 -0.446 + 365SER OG 5157 0.097 0.053 -0.349 + 365SER HG1 5158 0.131 -0.019 -0.292 + 365SER C 5159 0.102 0.195 -0.609 + 365SER O 5160 -0.016 0.221 -0.637 + 366LEU N 5161 0.179 0.122 -0.690 + 366LEU HN 5162 0.275 0.108 -0.668 + 366LEU CA 5163 0.128 0.044 -0.800 + 366LEU HA 5164 0.026 0.015 -0.781 + 366LEU CB 5165 0.142 0.121 -0.934 + 366LEU HB1 5166 0.248 0.153 -0.947 + 366LEU HB2 5167 0.080 0.213 -0.926 + 366LEU CG 5168 0.099 0.044 -1.061 + 366LEU HG 5169 0.167 -0.044 -1.074 + 366LEU CD1 5170 -0.045 -0.009 -1.053 + 366LEU HD11 5171 -0.116 0.074 -1.036 + 366LEU HD12 5172 -0.056 -0.082 -0.970 + 366LEU HD13 5173 -0.072 -0.061 -1.147 + 366LEU CD2 5174 0.114 0.133 -1.185 + 366LEU HD21 5175 0.219 0.170 -1.194 + 366LEU HD22 5176 0.047 0.221 -1.178 + 366LEU HD23 5177 0.088 0.077 -1.277 + 366LEU C 5178 0.215 -0.079 -0.801 + 366LEU O 5179 0.336 -0.069 -0.791 + 367TRP N 5180 0.153 -0.199 -0.809 + 367TRP HN 5181 0.054 -0.208 -0.812 + 367TRP CA 5182 0.227 -0.322 -0.796 + 367TRP HA 5183 0.321 -0.313 -0.850 + 367TRP CB 5184 0.257 -0.356 -0.646 + 367TRP HB1 5185 0.318 -0.273 -0.604 + 367TRP HB2 5186 0.321 -0.447 -0.641 + 367TRP CG 5187 0.139 -0.376 -0.555 + 367TRP CD1 5188 0.055 -0.279 -0.506 + 367TRP HD1 5189 0.059 -0.174 -0.533 + 367TRP NE1 5190 -0.033 -0.334 -0.415 + 367TRP HE1 5191 -0.090 -0.288 -0.350 + 367TRP CE2 5192 -0.008 -0.468 -0.404 + 367TRP CD2 5193 0.100 -0.499 -0.489 + 367TRP CE3 5194 0.150 -0.629 -0.491 + 367TRP HE3 5195 0.235 -0.656 -0.551 + 367TRP CZ3 5196 0.090 -0.725 -0.409 + 367TRP HZ3 5197 0.128 -0.827 -0.407 + 367TRP CZ2 5198 -0.068 -0.563 -0.322 + 367TRP HZ2 5199 -0.147 -0.536 -0.254 + 367TRP CH2 5200 -0.017 -0.692 -0.326 + 367TRP HH2 5201 -0.059 -0.769 -0.261 + 367TRP C 5202 0.151 -0.434 -0.862 + 367TRP O 5203 0.030 -0.423 -0.889 + 368ASP N 5204 0.220 -0.544 -0.891 + 368ASP HN 5205 0.320 -0.551 -0.884 + 368ASP CA 5206 0.164 -0.672 -0.927 + 368ASP HA 5207 0.057 -0.668 -0.912 + 368ASP CB 5208 0.190 -0.710 -1.075 + 368ASP HB1 5209 0.148 -0.631 -1.140 + 368ASP HB2 5210 0.138 -0.805 -1.099 + 368ASP CG 5211 0.337 -0.726 -1.112 + 368ASP OD1 5212 0.425 -0.680 -1.040 + 368ASP OD2 5213 0.356 -0.783 -1.226 + 368ASP C 5214 0.219 -0.772 -0.825 + 368ASP O 5215 0.317 -0.751 -0.757 + 369ASP N 5216 0.144 -0.885 -0.810 + 369ASP HN 5217 0.068 -0.902 -0.871 + 369ASP CA 5218 0.164 -0.977 -0.701 + 369ASP HA 5219 0.225 -0.930 -0.624 + 369ASP CB 5220 0.027 -1.011 -0.639 + 369ASP HB1 5221 -0.038 -1.052 -0.719 + 369ASP HB2 5222 -0.020 -0.918 -0.601 + 369ASP CG 5223 0.023 -1.112 -0.526 + 369ASP OD1 5224 0.133 -1.168 -0.488 + 369ASP OD2 5225 -0.086 -1.148 -0.484 + 369ASP C 5226 0.242 -1.099 -0.747 + 369ASP O 5227 0.198 -1.177 -0.838 + 370TYR N 5228 0.355 -1.126 -0.685 + 370TYR HN 5229 0.378 -1.067 -0.606 + 370TYR CA 5230 0.446 -1.235 -0.715 + 370TYR HA 5231 0.429 -1.268 -0.817 + 370TYR CB 5232 0.593 -1.188 -0.698 + 370TYR HB1 5233 0.662 -1.272 -0.675 + 370TYR HB2 5234 0.600 -1.116 -0.614 + 370TYR CG 5235 0.645 -1.121 -0.823 + 370TYR CD1 5236 0.619 -0.986 -0.852 + 370TYR HD1 5237 0.553 -0.929 -0.788 + 370TYR CE1 5238 0.675 -0.924 -0.965 + 370TYR HE1 5239 0.652 -0.821 -0.987 + 370TYR CZ 5240 0.760 -0.997 -1.049 + 370TYR OH 5241 0.821 -0.934 -1.161 + 370TYR HH 5242 0.760 -0.867 -1.197 + 370TYR CD2 5243 0.728 -1.194 -0.911 + 370TYR HD2 5244 0.748 -1.298 -0.892 + 370TYR CE2 5245 0.785 -1.132 -1.023 + 370TYR HE2 5246 0.848 -1.189 -1.090 + 370TYR C 5247 0.422 -1.357 -0.629 + 370TYR O 5248 0.497 -1.456 -0.637 + 371TYR N 5249 0.318 -1.357 -0.544 + 371TYR HN 5250 0.259 -1.274 -0.535 + 371TYR CA 5251 0.293 -1.462 -0.447 + 371TYR HA 5252 0.363 -1.543 -0.462 + 371TYR CB 5253 0.308 -1.407 -0.303 + 371TYR HB1 5254 0.271 -1.480 -0.227 + 371TYR HB2 5255 0.251 -1.312 -0.291 + 371TYR CG 5256 0.454 -1.381 -0.275 + 371TYR CD1 5257 0.513 -1.260 -0.313 + 371TYR HD1 5258 0.453 -1.186 -0.363 + 371TYR CE1 5259 0.649 -1.236 -0.290 + 371TYR HE1 5260 0.693 -1.142 -0.320 + 371TYR CZ 5261 0.727 -1.334 -0.229 + 371TYR OH 5262 0.864 -1.309 -0.208 + 371TYR HH 5263 0.901 -1.383 -0.161 + 371TYR CD2 5264 0.533 -1.479 -0.213 + 371TYR HD2 5265 0.487 -1.572 -0.185 + 371TYR CE2 5266 0.669 -1.456 -0.190 + 371TYR HE2 5267 0.729 -1.531 -0.142 + 371TYR C 5268 0.157 -1.525 -0.460 + 371TYR O 5269 0.145 -1.648 -0.442 + 372ALA N 5270 0.052 -1.448 -0.489 + 372ALA HN 5271 0.062 -1.346 -0.488 + 372ALA CA 5272 -0.081 -1.502 -0.507 + 372ALA HA 5273 -0.077 -1.610 -0.515 + 372ALA CB 5274 -0.168 -1.462 -0.386 + 372ALA HB1 5275 -0.171 -1.352 -0.377 + 372ALA HB2 5276 -0.122 -1.502 -0.294 + 372ALA HB3 5277 -0.271 -1.502 -0.396 + 372ALA C 5278 -0.146 -1.454 -0.635 + 372ALA O 5279 -0.258 -1.498 -0.668 + 373ASN N 5280 -0.082 -1.364 -0.711 + 373ASN HN 5281 0.001 -1.322 -0.673 + 373ASN CA 5282 -0.120 -1.321 -0.845 + 373ASN HA 5283 -0.040 -1.257 -0.880 + 373ASN CB 5284 -0.134 -1.439 -0.945 + 373ASN HB1 5285 -0.159 -1.401 -1.046 + 373ASN HB2 5286 -0.216 -1.507 -0.915 + 373ASN CG 5287 -0.007 -1.523 -0.956 + 373ASN OD1 5288 -0.012 -1.647 -0.973 + 373ASN ND2 5289 0.112 -1.461 -0.942 + 373ASN HD21 5290 0.115 -1.362 -0.923 + 373ASN HD22 5291 0.195 -1.515 -0.944 + 373ASN C 5292 -0.240 -1.227 -0.844 + 373ASN O 5293 -0.303 -1.204 -0.948 + 374MET N 5294 -0.273 -1.170 -0.727 + 374MET HN 5295 -0.215 -1.188 -0.646 + 374MET CA 5296 -0.376 -1.070 -0.704 + 374MET HA 5297 -0.360 -1.033 -0.604 + 374MET CB 5298 -0.366 -0.949 -0.802 + 374MET HB1 5299 -0.433 -0.965 -0.889 + 374MET HB2 5300 -0.262 -0.944 -0.841 + 374MET CG 5301 -0.400 -0.814 -0.735 + 374MET HG1 5302 -0.500 -0.824 -0.688 + 374MET HG2 5303 -0.409 -0.737 -0.814 + 374MET SD 5304 -0.279 -0.761 -0.610 + 374MET CE 5305 -0.152 -0.706 -0.728 + 374MET HE1 5306 -0.191 -0.628 -0.796 + 374MET HE2 5307 -0.115 -0.790 -0.790 + 374MET HE3 5308 -0.064 -0.662 -0.674 + 374MET C 5309 -0.515 -1.132 -0.705 + 374MET O 5310 -0.618 -1.066 -0.703 + 375LEU N 5311 -0.521 -1.267 -0.697 + 375LEU HN 5312 -0.436 -1.319 -0.695 + 375LEU CA 5313 -0.644 -1.342 -0.714 + 375LEU HA 5314 -0.697 -1.303 -0.800 + 375LEU CB 5315 -0.611 -1.492 -0.734 + 375LEU HB1 5316 -0.704 -1.553 -0.741 + 375LEU HB2 5317 -0.553 -1.526 -0.645 + 375LEU CG 5318 -0.524 -1.524 -0.858 + 375LEU HG 5319 -0.432 -1.460 -0.854 + 375LEU CD1 5320 -0.478 -1.671 -0.856 + 375LEU HD11 5321 -0.566 -1.738 -0.864 + 375LEU HD12 5322 -0.423 -1.693 -0.762 + 375LEU HD13 5323 -0.411 -1.690 -0.942 + 375LEU CD2 5324 -0.595 -1.493 -0.991 + 375LEU HD21 5325 -0.622 -1.385 -0.996 + 375LEU HD22 5326 -0.687 -1.554 -1.001 + 375LEU HD23 5327 -0.527 -1.516 -1.076 + 375LEU C 5328 -0.735 -1.327 -0.594 + 375LEU O 5329 -0.857 -1.349 -0.600 + 376TRP N 5330 -0.679 -1.283 -0.480 + 376TRP HN 5331 -0.582 -1.259 -0.481 + 376TRP CA 5332 -0.749 -1.254 -0.357 + 376TRP HA 5333 -0.818 -1.334 -0.338 + 376TRP CB 5334 -0.650 -1.245 -0.238 + 376TRP HB1 5335 -0.607 -1.346 -0.223 + 376TRP HB2 5336 -0.705 -1.219 -0.145 + 376TRP CG 5337 -0.537 -1.148 -0.257 + 376TRP CD1 5338 -0.413 -1.177 -0.308 + 376TRP HD1 5339 -0.379 -1.277 -0.334 + 376TRP NE1 5340 -0.340 -1.062 -0.323 + 376TRP HE1 5341 -0.249 -1.055 -0.361 + 376TRP CE2 5342 -0.416 -0.956 -0.280 + 376TRP CD2 5343 -0.540 -1.006 -0.236 + 376TRP CE3 5344 -0.637 -0.918 -0.186 + 376TRP HE3 5345 -0.732 -0.953 -0.147 + 376TRP CZ3 5346 -0.609 -0.781 -0.186 + 376TRP HZ3 5347 -0.683 -0.711 -0.149 + 376TRP CZ2 5348 -0.388 -0.820 -0.279 + 376TRP HZ2 5349 -0.294 -0.781 -0.315 + 376TRP CH2 5350 -0.488 -0.734 -0.235 + 376TRP HH2 5351 -0.472 -0.627 -0.240 + 376TRP C 5352 -0.832 -1.126 -0.369 + 376TRP O 5353 -0.929 -1.110 -0.295 + 377LEU N 5354 -0.799 -1.038 -0.466 + 377LEU HN 5355 -0.722 -1.057 -0.527 + 377LEU CA 5356 -0.867 -0.913 -0.489 + 377LEU HA 5357 -0.915 -0.880 -0.398 + 377LEU CB 5358 -0.766 -0.806 -0.537 + 377LEU HB1 5359 -0.713 -0.843 -0.628 + 377LEU HB2 5360 -0.689 -0.793 -0.458 + 377LEU CG 5361 -0.824 -0.666 -0.572 + 377LEU HG 5362 -0.895 -0.677 -0.657 + 377LEU CD1 5363 -0.901 -0.604 -0.454 + 377LEU HD11 5364 -0.834 -0.592 -0.366 + 377LEU HD12 5365 -0.987 -0.667 -0.425 + 377LEU HD13 5366 -0.939 -0.503 -0.482 + 377LEU CD2 5367 -0.712 -0.571 -0.618 + 377LEU HD21 5368 -0.658 -0.613 -0.706 + 377LEU HD22 5369 -0.639 -0.554 -0.536 + 377LEU HD23 5370 -0.755 -0.473 -0.647 + 377LEU C 5371 -0.974 -0.931 -0.596 + 377LEU O 5372 -1.088 -0.889 -0.579 + 378ASP N 5373 -0.937 -0.992 -0.711 + 378ASP HN 5374 -0.845 -1.029 -0.723 + 378ASP CA 5375 -1.015 -0.979 -0.833 + 378ASP HA 5376 -1.106 -0.925 -0.812 + 378ASP CB 5377 -0.931 -0.895 -0.934 + 378ASP HB1 5378 -0.900 -0.802 -0.882 + 378ASP HB2 5379 -0.996 -0.866 -1.019 + 378ASP CG 5380 -0.805 -0.958 -0.992 + 378ASP OD1 5381 -0.788 -1.084 -0.977 + 378ASP OD2 5382 -0.730 -0.885 -1.058 + 378ASP C 5383 -1.061 -1.112 -0.890 + 378ASP O 5384 -1.125 -1.116 -0.999 + 379SER N 5385 -1.041 -1.225 -0.822 + 379SER HN 5386 -0.995 -1.222 -0.733 + 379SER CA 5387 -1.065 -1.355 -0.881 + 379SER HA 5388 -1.140 -1.347 -0.959 + 379SER CB 5389 -0.936 -1.416 -0.942 + 379SER HB1 5390 -0.865 -1.444 -0.861 + 379SER HB2 5391 -0.885 -1.338 -1.003 + 379SER OG 5392 -0.963 -1.530 -1.025 + 379SER HG1 5393 -1.006 -1.496 -1.106 + 379SER C 5394 -1.125 -1.446 -0.774 + 379SER O 5395 -1.164 -1.408 -0.668 + 380THR N 5396 -1.137 -1.577 -0.811 + 380THR HN 5397 -1.099 -1.602 -0.899 + 380THR CA 5398 -1.172 -1.681 -0.715 + 380THR HA 5399 -1.237 -1.639 -0.640 + 380THR CB 5400 -1.242 -1.800 -0.779 + 380THR HB 5401 -1.172 -1.856 -0.845 + 380THR OG1 5402 -1.349 -1.755 -0.861 + 380THR HG1 5403 -1.318 -1.672 -0.900 + 380THR CG2 5404 -1.299 -1.894 -0.672 + 380THR HG21 5405 -1.365 -1.839 -0.602 + 380THR HG22 5406 -1.217 -1.940 -0.612 + 380THR HG23 5407 -1.357 -1.976 -0.718 + 380THR C 5408 -1.046 -1.728 -0.647 + 380THR O 5409 -0.950 -1.772 -0.715 + 381TYR N 5410 -1.039 -1.720 -0.515 + 381TYR HN 5411 -1.119 -1.688 -0.462 + 381TYR CA 5412 -0.921 -1.751 -0.439 + 381TYR HA 5413 -0.859 -1.817 -0.497 + 381TYR CB 5414 -0.839 -1.623 -0.409 + 381TYR HB1 5415 -0.896 -1.554 -0.344 + 381TYR HB2 5416 -0.820 -1.572 -0.505 + 381TYR CG 5417 -0.705 -1.653 -0.346 + 381TYR CD1 5418 -0.599 -1.696 -0.427 + 381TYR HD1 5419 -0.614 -1.709 -0.533 + 381TYR CE1 5420 -0.472 -1.720 -0.372 + 381TYR HE1 5421 -0.390 -1.749 -0.437 + 381TYR CZ 5422 -0.451 -1.704 -0.235 + 381TYR OH 5423 -0.324 -1.731 -0.180 + 381TYR HH 5424 -0.264 -1.745 -0.253 + 381TYR CD2 5425 -0.683 -1.636 -0.208 + 381TYR HD2 5426 -0.763 -1.602 -0.145 + 381TYR CE2 5427 -0.557 -1.664 -0.153 + 381TYR HE2 5428 -0.543 -1.653 -0.047 + 381TYR C 5429 -0.965 -1.816 -0.307 + 381TYR O 5430 -1.054 -1.768 -0.243 + 382PRO N 5431 -0.900 -1.926 -0.265 + 382PRO CD 5432 -0.922 -1.969 -0.126 + 382PRO HD1 5433 -1.025 -2.009 -0.119 + 382PRO HD2 5434 -0.908 -1.884 -0.055 + 382PRO CA 5435 -0.825 -2.025 -0.340 + 382PRO HA 5436 -0.730 -1.978 -0.364 + 382PRO CB 5437 -0.808 -2.143 -0.243 + 382PRO HB1 5438 -0.713 -2.197 -0.259 + 382PRO HB2 5439 -0.892 -2.215 -0.255 + 382PRO CG 5440 -0.818 -2.079 -0.105 + 382PRO HG1 5441 -0.850 -2.150 -0.026 + 382PRO HG2 5442 -0.722 -2.032 -0.076 + 382PRO C 5443 -0.881 -2.068 -0.474 + 382PRO O 5444 -1.003 -2.063 -0.495 + 383THR N 5445 -0.796 -2.108 -0.568 + 383THR HN 5446 -0.698 -2.120 -0.551 + 383THR CA 5447 -0.832 -2.134 -0.707 + 383THR HA 5448 -0.899 -2.055 -0.740 + 383THR CB 5449 -0.710 -2.134 -0.797 + 383THR HB 5450 -0.735 -2.167 -0.901 + 383THR OG1 5451 -0.608 -2.217 -0.741 + 383THR HG1 5452 -0.540 -2.231 -0.808 + 383THR CG2 5453 -0.654 -1.992 -0.802 + 383THR HG21 5454 -0.619 -1.959 -0.701 + 383THR HG22 5455 -0.731 -1.920 -0.836 + 383THR HG23 5456 -0.567 -1.985 -0.870 + 383THR C 5457 -0.907 -2.264 -0.726 + 383THR O 5458 -0.971 -2.286 -0.829 + 384ASN N 5459 -0.904 -2.352 -0.624 + 384ASN HN 5460 -0.849 -2.333 -0.543 + 384ASN CA 5461 -0.975 -2.478 -0.624 + 384ASN HA 5462 -0.993 -2.509 -0.726 + 384ASN CB 5463 -0.892 -2.588 -0.552 + 384ASN HB1 5464 -0.794 -2.597 -0.604 + 384ASN HB2 5465 -0.944 -2.686 -0.561 + 384ASN CG 5466 -0.865 -2.558 -0.405 + 384ASN OD1 5467 -0.793 -2.458 -0.374 + 384ASN ND2 5468 -0.916 -2.637 -0.313 + 384ASN HD21 5469 -0.904 -2.613 -0.216 + 384ASN HD22 5470 -0.975 -2.714 -0.339 + 384ASN C 5471 -1.111 -2.463 -0.559 + 384ASN O 5472 -1.189 -2.560 -0.558 + 385GLU N 5473 -1.147 -2.344 -0.508 + 385GLU HN 5474 -1.087 -2.264 -0.514 + 385GLU CA 5475 -1.278 -2.318 -0.453 + 385GLU HA 5476 -1.312 -2.409 -0.405 + 385GLU CB 5477 -1.280 -2.207 -0.345 + 385GLU HB1 5478 -1.384 -2.184 -0.315 + 385GLU HB2 5479 -1.237 -2.114 -0.389 + 385GLU CG 5480 -1.202 -2.244 -0.216 + 385GLU HG1 5481 -1.195 -2.154 -0.152 + 385GLU HG2 5482 -1.100 -2.277 -0.241 + 385GLU CD 5483 -1.268 -2.352 -0.130 + 385GLU OE1 5484 -1.383 -2.395 -0.166 + 385GLU OE2 5485 -1.210 -2.387 -0.025 + 385GLU C 5486 -1.380 -2.289 -0.559 + 385GLU O 5487 -1.349 -2.254 -0.677 + 386THR N 5488 -1.507 -2.302 -0.525 + 386THR HN 5489 -1.526 -2.324 -0.429 + 386THR CA 5490 -1.620 -2.286 -0.615 + 386THR HA 5491 -1.584 -2.274 -0.716 + 386THR CB 5492 -1.718 -2.403 -0.612 + 386THR HB 5493 -1.794 -2.391 -0.692 + 386THR OG1 5494 -1.787 -2.414 -0.487 + 386THR HG1 5495 -1.718 -2.406 -0.419 + 386THR CG2 5496 -1.642 -2.533 -0.640 + 386THR HG21 5497 -1.569 -2.556 -0.560 + 386THR HG22 5498 -1.586 -2.524 -0.736 + 386THR HG23 5499 -1.712 -2.619 -0.649 + 386THR C 5500 -1.692 -2.157 -0.576 + 386THR O 5501 -1.666 -2.094 -0.480 + 387SER N 5502 -1.796 -2.121 -0.659 + 387SER HN 5503 -1.816 -2.168 -0.742 + 387SER CA 5504 -1.879 -2.007 -0.627 + 387SER HA 5505 -1.817 -1.927 -0.588 + 387SER CB 5506 -1.952 -1.957 -0.754 + 387SER HB1 5507 -1.873 -1.925 -0.827 + 387SER HB2 5508 -2.014 -1.867 -0.732 + 387SER OG 5509 -2.031 -2.060 -0.816 + 387SER HG1 5510 -2.089 -2.099 -0.750 + 387SER C 5511 -1.985 -2.035 -0.522 + 387SER O 5512 -2.057 -1.948 -0.479 + 388SER N 5513 -1.998 -2.165 -0.481 + 388SER HN 5514 -1.939 -2.236 -0.517 + 388SER CA 5515 -2.087 -2.201 -0.371 + 388SER HA 5516 -2.172 -2.135 -0.373 + 388SER CB 5517 -2.144 -2.346 -0.384 + 388SER HB1 5518 -2.191 -2.357 -0.484 + 388SER HB2 5519 -2.224 -2.358 -0.307 + 388SER OG 5520 -2.048 -2.450 -0.364 + 388SER HG1 5521 -1.974 -2.439 -0.426 + 388SER C 5522 -2.021 -2.183 -0.235 + 388SER O 5523 -2.086 -2.177 -0.134 + 389THR N 5524 -1.886 -2.171 -0.236 + 389THR HN 5525 -1.834 -2.173 -0.320 + 389THR CA 5526 -1.806 -2.150 -0.116 + 389THR HA 5527 -1.845 -2.216 -0.040 + 389THR CB 5528 -1.659 -2.187 -0.136 + 389THR HB 5529 -1.612 -2.119 -0.209 + 389THR OG1 5530 -1.643 -2.320 -0.187 + 389THR HG1 5531 -1.549 -2.344 -0.172 + 389THR CG2 5532 -1.584 -2.181 -0.002 + 389THR HG21 5533 -1.633 -2.245 0.075 + 389THR HG22 5534 -1.580 -2.077 0.037 + 389THR HG23 5535 -1.479 -2.216 -0.013 + 389THR C 5536 -1.815 -2.003 -0.071 + 389THR O 5537 -1.782 -1.916 -0.153 + 390PRO N 5538 -1.859 -1.967 0.050 + 390PRO CD 5539 -1.912 -2.059 0.151 + 390PRO HD1 5540 -1.826 -2.103 0.206 + 390PRO HD2 5541 -1.975 -2.138 0.106 + 390PRO CA 5542 -1.873 -1.827 0.093 + 390PRO HA 5543 -1.947 -1.782 0.030 + 390PRO CB 5544 -1.920 -1.837 0.239 + 390PRO HB1 5545 -1.982 -1.750 0.269 + 390PRO HB2 5546 -1.833 -1.844 0.308 + 390PRO CG 5547 -1.996 -1.970 0.243 + 390PRO HG1 5548 -2.004 -2.011 0.346 + 390PRO HG2 5549 -2.097 -1.958 0.199 + 390PRO C 5550 -1.748 -1.742 0.081 + 390PRO O 5551 -1.645 -1.774 0.140 + 391GLY N 5552 -1.753 -1.631 0.004 + 391GLY HN 5553 -1.837 -1.609 -0.045 + 391GLY CA 5554 -1.645 -1.533 -0.003 + 391GLY HA1 5555 -1.612 -1.511 0.097 + 391GLY HA2 5556 -1.683 -1.446 -0.053 + 391GLY C 5557 -1.523 -1.579 -0.080 + 391GLY O 5558 -1.420 -1.512 -0.080 + 392ALA N 5559 -1.533 -1.695 -0.149 + 392ALA HN 5560 -1.614 -1.752 -0.139 + 392ALA CA 5561 -1.428 -1.747 -0.236 + 392ALA HA 5562 -1.336 -1.748 -0.180 + 392ALA CB 5563 -1.460 -1.891 -0.280 + 392ALA HB1 5564 -1.556 -1.896 -0.336 + 392ALA HB2 5565 -1.468 -1.957 -0.191 + 392ALA HB3 5566 -1.380 -1.930 -0.345 + 392ALA C 5567 -1.406 -1.662 -0.358 + 392ALA O 5568 -1.292 -1.641 -0.403 + 393VAL N 5569 -1.514 -1.609 -0.416 + 393VAL HN 5570 -1.604 -1.625 -0.374 + 393VAL CA 5571 -1.511 -1.528 -0.536 + 393VAL HA 5572 -1.423 -1.552 -0.593 + 393VAL CB 5573 -1.634 -1.551 -0.623 + 393VAL HB 5574 -1.726 -1.518 -0.571 + 393VAL CG1 5575 -1.618 -1.474 -0.756 + 393VAL HG11 5576 -1.526 -1.507 -0.809 + 393VAL HG12 5577 -1.611 -1.364 -0.739 + 393VAL HG13 5578 -1.705 -1.493 -0.822 + 393VAL CG2 5579 -1.651 -1.702 -0.651 + 393VAL HG21 5580 -1.671 -1.758 -0.558 + 393VAL HG22 5581 -1.558 -1.743 -0.698 + 393VAL HG23 5582 -1.735 -1.719 -0.721 + 393VAL C 5583 -1.506 -1.382 -0.494 + 393VAL O 5584 -1.591 -1.334 -0.425 + 394ARG N 5585 -1.399 -1.310 -0.540 + 394ARG HN 5586 -1.326 -1.351 -0.592 + 394ARG CA 5587 -1.381 -1.170 -0.505 + 394ARG HA 5588 -1.461 -1.135 -0.441 + 394ARG CB 5589 -1.245 -1.150 -0.433 + 394ARG HB1 5590 -1.239 -1.043 -0.400 + 394ARG HB2 5591 -1.161 -1.166 -0.504 + 394ARG CG 5592 -1.223 -1.239 -0.309 + 394ARG HG1 5593 -1.321 -1.270 -0.267 + 394ARG HG2 5594 -1.173 -1.177 -0.231 + 394ARG CD 5595 -1.135 -1.362 -0.336 + 394ARG HD1 5596 -1.033 -1.333 -0.370 + 394ARG HD2 5597 -1.181 -1.423 -0.418 + 394ARG NE 5598 -1.129 -1.449 -0.216 + 394ARG HE 5599 -1.177 -1.534 -0.214 + 394ARG CZ 5600 -1.047 -1.425 -0.106 + 394ARG NH1 5601 -0.975 -1.322 -0.094 + 394ARG HH11 5602 -0.984 -1.242 -0.155 + 394ARG HH12 5603 -0.932 -1.301 -0.003 + 394ARG NH2 5604 -1.044 -1.520 -0.015 + 394ARG HH21 5605 -1.088 -1.606 -0.029 + 394ARG HH22 5606 -0.977 -1.507 0.061 + 394ARG C 5607 -1.385 -1.081 -0.630 + 394ARG O 5608 -1.378 -0.961 -0.625 + 395GLY N 5609 -1.401 -1.144 -0.749 + 395GLY HN 5610 -1.407 -1.242 -0.756 + 395GLY CA 5611 -1.411 -1.067 -0.872 + 395GLY HA1 5612 -1.318 -1.016 -0.889 + 395GLY HA2 5613 -1.495 -0.999 -0.865 + 395GLY C 5614 -1.437 -1.156 -0.989 + 395GLY O 5615 -1.471 -1.276 -0.973 + 396SER N 5616 -1.426 -1.103 -1.110 + 396SER HN 5617 -1.397 -1.007 -1.120 + 396SER CA 5618 -1.461 -1.173 -1.233 + 396SER HA 5619 -1.515 -1.264 -1.208 + 396SER CB 5620 -1.553 -1.087 -1.324 + 396SER HB1 5621 -1.643 -1.060 -1.263 + 396SER HB2 5622 -1.587 -1.145 -1.412 + 396SER OG 5623 -1.492 -0.965 -1.367 + 396SER HG1 5624 -1.412 -0.989 -1.416 + 396SER C 5625 -1.340 -1.215 -1.312 + 396SER O 5626 -1.356 -1.277 -1.420 + 397CYS N 5627 -1.218 -1.186 -1.268 + 397CYS HN 5628 -1.204 -1.140 -1.179 + 397CYS CA 5629 -1.096 -1.230 -1.333 + 397CYS HA 5630 -1.105 -1.201 -1.437 + 397CYS CB 5631 -0.968 -1.163 -1.277 + 397CYS HB1 5632 -0.878 -1.201 -1.329 + 397CYS HB2 5633 -0.956 -1.189 -1.169 + 397CYS SG 5634 -0.972 -0.982 -1.294 + 397CYS C 5635 -1.076 -1.380 -1.331 + 397CYS O 5636 -1.115 -1.451 -1.238 + 398SER N 5637 -1.012 -1.433 -1.436 + 398SER HN 5638 -0.979 -1.372 -1.507 + 398SER CA 5639 -0.975 -1.574 -1.445 + 398SER HA 5640 -1.064 -1.633 -1.433 + 398SER CB 5641 -0.908 -1.608 -1.582 + 398SER HB1 5642 -0.811 -1.554 -1.589 + 398SER HB2 5643 -0.976 -1.567 -1.661 + 398SER OG 5644 -0.890 -1.749 -1.602 + 398SER HG1 5645 -0.810 -1.765 -1.655 + 398SER C 5646 -0.875 -1.613 -1.337 + 398SER O 5647 -0.788 -1.538 -1.301 + 399THR N 5648 -0.883 -1.740 -1.291 + 399THR HN 5649 -0.955 -1.802 -1.321 + 399THR CA 5650 -0.791 -1.796 -1.192 + 399THR HA 5651 -0.783 -1.725 -1.110 + 399THR CB 5652 -0.839 -1.929 -1.137 + 399THR HB 5653 -0.760 -1.979 -1.075 + 399THR OG1 5654 -0.882 -2.017 -1.241 + 399THR HG1 5655 -0.910 -2.097 -1.194 + 399THR CG2 5656 -0.959 -1.903 -1.045 + 399THR HG21 5657 -1.042 -1.855 -1.101 + 399THR HG22 5658 -0.929 -1.833 -0.964 + 399THR HG23 5659 -0.996 -1.996 -0.998 + 399THR C 5660 -0.650 -1.817 -1.244 + 399THR O 5661 -0.558 -1.849 -1.172 + 400SER N 5662 -0.635 -1.801 -1.378 + 400SER HN 5663 -0.715 -1.780 -1.431 + 400SER CA 5664 -0.508 -1.812 -1.448 + 400SER HA 5665 -0.437 -1.866 -1.387 + 400SER CB 5666 -0.531 -1.886 -1.583 + 400SER HB1 5667 -0.585 -1.981 -1.562 + 400SER HB2 5668 -0.432 -1.912 -1.627 + 400SER OG 5669 -0.607 -1.808 -1.678 + 400SER HG1 5670 -0.541 -1.745 -1.711 + 400SER C 5671 -0.450 -1.676 -1.479 + 400SER O 5672 -0.355 -1.665 -1.557 + 401SER N 5673 -0.509 -1.567 -1.428 + 401SER HN 5674 -0.582 -1.576 -1.360 + 401SER CA 5675 -0.464 -1.431 -1.456 + 401SER HA 5676 -0.414 -1.431 -1.552 + 401SER CB 5677 -0.580 -1.328 -1.467 + 401SER HB1 5678 -0.655 -1.365 -1.539 + 401SER HB2 5679 -0.541 -1.231 -1.504 + 401SER OG 5680 -0.646 -1.302 -1.343 + 401SER HG1 5681 -0.679 -1.385 -1.303 + 401SER C 5682 -0.361 -1.384 -1.355 + 401SER O 5683 -0.338 -1.446 -1.253 + 402GLY N 5684 -0.294 -1.271 -1.388 + 402GLY HN 5685 -0.308 -1.226 -1.475 + 402GLY CA 5686 -0.213 -1.198 -1.291 + 402GLY HA1 5687 -0.264 -1.196 -1.195 + 402GLY HA2 5688 -0.197 -1.100 -1.331 + 402GLY C 5689 -0.076 -1.254 -1.267 + 402GLY O 5690 -0.012 -1.225 -1.168 + 403VAL N 5691 -0.027 -1.337 -1.361 + 403VAL HN 5692 -0.085 -1.365 -1.436 + 403VAL CA 5693 0.110 -1.385 -1.361 + 403VAL HA 5694 0.131 -1.424 -1.263 + 403VAL CB 5695 0.129 -1.500 -1.460 + 403VAL HB 5696 0.096 -1.467 -1.562 + 403VAL CG1 5697 0.278 -1.542 -1.469 + 403VAL HG11 5698 0.316 -1.569 -1.368 + 403VAL HG12 5699 0.341 -1.462 -1.512 + 403VAL HG13 5700 0.287 -1.631 -1.535 + 403VAL CG2 5701 0.041 -1.619 -1.417 + 403VAL HG21 5702 -0.067 -1.592 -1.417 + 403VAL HG22 5703 0.068 -1.651 -1.314 + 403VAL HG23 5704 0.056 -1.704 -1.486 + 403VAL C 5705 0.205 -1.270 -1.395 + 403VAL O 5706 0.192 -1.220 -1.509 + 404PRO N 5707 0.296 -1.223 -1.309 + 404PRO CD 5708 0.319 -1.280 -1.175 + 404PRO HD1 5709 0.373 -1.376 -1.183 + 404PRO HD2 5710 0.223 -1.294 -1.120 + 404PRO CA 5711 0.377 -1.103 -1.328 + 404PRO HA 5712 0.311 -1.018 -1.314 + 404PRO CB 5713 0.480 -1.108 -1.216 + 404PRO HB1 5714 0.513 -1.005 -1.188 + 404PRO HB2 5715 0.569 -1.169 -1.242 + 404PRO CG 5716 0.403 -1.176 -1.102 + 404PRO HG1 5717 0.470 -1.220 -1.026 + 404PRO HG2 5718 0.337 -1.100 -1.054 + 404PRO C 5719 0.438 -1.083 -1.465 + 404PRO O 5720 0.410 -0.985 -1.533 + 405ALA N 5721 0.514 -1.183 -1.513 + 405ALA HN 5722 0.533 -1.261 -1.453 + 405ALA CA 5723 0.583 -1.176 -1.640 + 405ALA HA 5724 0.649 -1.090 -1.634 + 405ALA CB 5725 0.663 -1.306 -1.664 + 405ALA HB1 5726 0.596 -1.394 -1.664 + 405ALA HB2 5727 0.738 -1.319 -1.582 + 405ALA HB3 5728 0.716 -1.302 -1.760 + 405ALA C 5729 0.489 -1.154 -1.757 + 405ALA O 5730 0.520 -1.079 -1.852 + 406GLN N 5731 0.373 -1.222 -1.756 + 406GLN HN 5732 0.350 -1.276 -1.675 + 406GLN CA 5733 0.269 -1.206 -1.854 + 406GLN HA 5734 0.315 -1.214 -1.951 + 406GLN CB 5735 0.163 -1.318 -1.842 + 406GLN HB1 5736 0.115 -1.314 -1.742 + 406GLN HB2 5737 0.218 -1.415 -1.848 + 406GLN CG 5738 0.054 -1.312 -1.952 + 406GLN HG1 5739 0.104 -1.303 -2.051 + 406GLN HG2 5740 -0.012 -1.224 -1.936 + 406GLN CD 5741 -0.033 -1.438 -1.951 + 406GLN OE1 5742 -0.049 -1.509 -1.853 + 406GLN NE2 5743 -0.095 -1.469 -2.069 + 406GLN HE21 5744 -0.075 -1.412 -2.151 + 406GLN HE22 5745 -0.143 -1.554 -2.072 + 406GLN C 5746 0.201 -1.069 -1.851 + 406GLN O 5747 0.184 -1.007 -1.957 + 407VAL N 5748 0.163 -1.017 -1.733 + 407VAL HN 5749 0.184 -1.064 -1.646 + 407VAL CA 5750 0.095 -0.888 -1.721 + 407VAL HA 5751 0.021 -0.886 -1.799 + 407VAL CB 5752 0.018 -0.867 -1.591 + 407VAL HB 5753 -0.031 -0.766 -1.594 + 407VAL CG1 5754 -0.092 -0.974 -1.580 + 407VAL HG11 5755 -0.047 -1.074 -1.563 + 407VAL HG12 5756 -0.154 -0.978 -1.671 + 407VAL HG13 5757 -0.157 -0.951 -1.493 + 407VAL CG2 5758 0.109 -0.868 -1.467 + 407VAL HG21 5759 0.190 -0.793 -1.472 + 407VAL HG22 5760 0.155 -0.968 -1.453 + 407VAL HG23 5761 0.050 -0.846 -1.375 + 407VAL C 5762 0.186 -0.771 -1.754 + 407VAL O 5763 0.146 -0.677 -1.823 + 408GLU N 5764 0.314 -0.776 -1.713 + 408GLU HN 5765 0.345 -0.850 -1.651 + 408GLU CA 5766 0.415 -0.679 -1.750 + 408GLU HA 5767 0.383 -0.581 -1.716 + 408GLU CB 5768 0.548 -0.716 -1.683 + 408GLU HB1 5769 0.633 -0.660 -1.728 + 408GLU HB2 5770 0.563 -0.825 -1.704 + 408GLU CG 5771 0.556 -0.693 -1.530 + 408GLU HG1 5772 0.462 -0.724 -1.479 + 408GLU HG2 5773 0.572 -0.586 -1.507 + 408GLU CD 5774 0.671 -0.775 -1.469 + 408GLU OE1 5775 0.738 -0.844 -1.552 + 408GLU OE2 5776 0.704 -0.766 -1.350 + 408GLU C 5777 0.438 -0.671 -1.900 + 408GLU O 5778 0.454 -0.564 -1.960 + 409SER N 5779 0.443 -0.788 -1.967 + 409SER HN 5780 0.432 -0.873 -1.914 + 409SER CA 5781 0.460 -0.798 -2.110 + 409SER HA 5782 0.540 -0.731 -2.138 + 409SER CB 5783 0.499 -0.942 -2.151 + 409SER HB1 5784 0.414 -1.012 -2.129 + 409SER HB2 5785 0.584 -0.974 -2.086 + 409SER OG 5786 0.539 -0.952 -2.287 + 409SER HG1 5787 0.460 -0.938 -2.342 + 409SER C 5788 0.340 -0.754 -2.192 + 409SER O 5789 0.353 -0.696 -2.299 + 410GLN N 5790 0.218 -0.785 -2.143 + 410GLN HN 5791 0.208 -0.832 -2.056 + 410GLN CA 5792 0.096 -0.760 -2.219 + 410GLN HA 5793 0.118 -0.763 -2.325 + 410GLN CB 5794 -0.008 -0.870 -2.188 + 410GLN HB1 5795 -0.108 -0.839 -2.227 + 410GLN HB2 5796 -0.016 -0.879 -2.077 + 410GLN CG 5797 0.027 -1.008 -2.251 + 410GLN HG1 5798 0.124 -1.043 -2.211 + 410GLN HG2 5799 0.035 -0.996 -2.361 + 410GLN CD 5800 -0.077 -1.115 -2.223 + 410GLN OE1 5801 -0.078 -1.225 -2.284 + 410GLN NE2 5802 -0.173 -1.092 -2.132 + 410GLN HE21 5803 -0.230 -1.163 -2.099 + 410GLN HE22 5804 -0.173 -0.998 -2.088 + 410GLN C 5805 0.033 -0.625 -2.193 + 410GLN O 5806 -0.043 -0.574 -2.276 + 411SER N 5807 0.066 -0.561 -2.080 + 411SER HN 5808 0.125 -0.605 -2.010 + 411SER CA 5809 0.011 -0.432 -2.044 + 411SER HA 5810 -0.018 -0.380 -2.134 + 411SER CB 5811 -0.116 -0.445 -1.955 + 411SER HB1 5812 -0.153 -0.346 -1.923 + 411SER HB2 5813 -0.090 -0.503 -1.863 + 411SER OG 5814 -0.221 -0.513 -2.025 + 411SER HG1 5815 -0.252 -0.456 -2.096 + 411SER C 5816 0.114 -0.342 -1.977 + 411SER O 5817 0.089 -0.296 -1.866 + 412PRO N 5818 0.227 -0.307 -2.039 + 412PRO CD 5819 0.263 -0.342 -2.177 + 412PRO HD1 5820 0.179 -0.321 -2.247 + 412PRO HD2 5821 0.292 -0.449 -2.181 + 412PRO CA 5822 0.331 -0.227 -1.974 + 412PRO HA 5823 0.352 -0.266 -1.875 + 412PRO CB 5824 0.450 -0.237 -2.071 + 412PRO HB1 5825 0.508 -0.329 -2.045 + 412PRO HB2 5826 0.519 -0.150 -2.066 + 412PRO CG 5827 0.386 -0.256 -2.209 + 412PRO HG1 5828 0.353 -0.157 -2.249 + 412PRO HG2 5829 0.452 -0.306 -2.283 + 412PRO C 5830 0.289 -0.082 -1.958 + 412PRO O 5831 0.346 -0.012 -1.875 + 413ASN N 5832 0.193 -0.036 -2.039 + 413ASN HN 5833 0.151 -0.099 -2.104 + 413ASN CA 5834 0.148 0.102 -2.043 + 413ASN HA 5835 0.227 0.166 -2.004 + 413ASN CB 5836 0.112 0.144 -2.188 + 413ASN HB1 5837 0.083 0.251 -2.192 + 413ASN HB2 5838 0.027 0.083 -2.227 + 413ASN CG 5839 0.230 0.122 -2.283 + 413ASN OD1 5840 0.224 0.042 -2.376 + 413ASN ND2 5841 0.343 0.192 -2.258 + 413ASN HD21 5842 0.422 0.176 -2.316 + 413ASN HD22 5843 0.354 0.244 -2.172 + 413ASN C 5844 0.028 0.122 -1.952 + 413ASN O 5845 -0.038 0.225 -1.956 + 414ALA N 5846 -0.002 0.021 -1.867 + 414ALA HN 5847 0.054 -0.062 -1.867 + 414ALA CA 5848 -0.092 0.031 -1.755 + 414ALA HA 5849 -0.188 0.062 -1.793 + 414ALA CB 5850 -0.104 -0.105 -1.685 + 414ALA HB1 5851 -0.005 -0.142 -1.651 + 414ALA HB2 5852 -0.147 -0.181 -1.755 + 414ALA HB3 5853 -0.171 -0.099 -1.597 + 414ALA C 5854 -0.045 0.136 -1.654 + 414ALA O 5855 0.073 0.159 -1.635 + 415LYS N 5856 -0.140 0.203 -1.587 + 415LYS HN 5857 -0.237 0.182 -1.596 + 415LYS CA 5858 -0.102 0.305 -1.492 + 415LYS HA 5859 -0.021 0.267 -1.431 + 415LYS CB 5860 -0.060 0.439 -1.558 + 415LYS HB1 5861 0.026 0.419 -1.626 + 415LYS HB2 5862 -0.022 0.507 -1.479 + 415LYS CG 5863 -0.169 0.513 -1.637 + 415LYS HG1 5864 -0.260 0.525 -1.575 + 415LYS HG2 5865 -0.196 0.453 -1.727 + 415LYS CD 5866 -0.119 0.652 -1.679 + 415LYS HD1 5867 -0.032 0.639 -1.747 + 415LYS HD2 5868 -0.080 0.703 -1.587 + 415LYS CE 5869 -0.227 0.738 -1.744 + 415LYS HE1 5870 -0.316 0.744 -1.678 + 415LYS HE2 5871 -0.258 0.693 -1.842 + 415LYS NZ 5872 -0.177 0.874 -1.768 + 415LYS HZ1 5873 -0.090 0.871 -1.825 + 415LYS HZ2 5874 -0.152 0.918 -1.676 + 415LYS HZ3 5875 -0.249 0.932 -1.815 + 415LYS C 5876 -0.217 0.330 -1.398 + 415LYS O 5877 -0.333 0.299 -1.426 + 416VAL N 5878 -0.186 0.393 -1.284 + 416VAL HN 5879 -0.090 0.417 -1.265 + 416VAL CA 5880 -0.284 0.442 -1.190 + 416VAL HA 5881 -0.384 0.429 -1.231 + 416VAL CB 5882 -0.278 0.371 -1.055 + 416VAL HB 5883 -0.283 0.261 -1.076 + 416VAL CG1 5884 -0.146 0.398 -0.981 + 416VAL HG11 5885 -0.138 0.504 -0.950 + 416VAL HG12 5886 -0.059 0.372 -1.045 + 416VAL HG13 5887 -0.141 0.335 -0.889 + 416VAL CG2 5888 -0.401 0.408 -0.969 + 416VAL HG21 5889 -0.496 0.389 -1.023 + 416VAL HG22 5890 -0.398 0.515 -0.938 + 416VAL HG23 5891 -0.402 0.347 -0.876 + 416VAL C 5892 -0.260 0.591 -1.179 + 416VAL O 5893 -0.148 0.640 -1.191 + 417THR N 5894 -0.368 0.669 -1.163 + 417THR HN 5895 -0.459 0.629 -1.155 + 417THR CA 5896 -0.354 0.812 -1.137 + 417THR HA 5897 -0.252 0.835 -1.110 + 417THR CB 5898 -0.393 0.901 -1.255 + 417THR HB 5899 -0.500 0.883 -1.282 + 417THR OG1 5900 -0.312 0.871 -1.368 + 417THR HG1 5901 -0.315 0.775 -1.373 + 417THR CG2 5902 -0.372 1.049 -1.223 + 417THR HG21 5903 -0.267 1.068 -1.190 + 417THR HG22 5904 -0.440 1.084 -1.143 + 417THR HG23 5905 -0.390 1.111 -1.313 + 417THR C 5906 -0.439 0.845 -1.018 + 417THR O 5907 -0.559 0.820 -1.018 + 418PHE N 5908 -0.377 0.903 -0.915 + 418PHE HN 5909 -0.280 0.926 -0.921 + 418PHE CA 5910 -0.444 0.952 -0.796 + 418PHE HA 5911 -0.547 0.917 -0.794 + 418PHE CB 5912 -0.372 0.912 -0.664 + 418PHE HB1 5913 -0.426 0.951 -0.576 + 418PHE HB2 5914 -0.269 0.954 -0.663 + 418PHE CG 5915 -0.362 0.763 -0.651 + 418PHE CD1 5916 -0.474 0.688 -0.611 + 418PHE HD1 5917 -0.568 0.738 -0.594 + 418PHE CE1 5918 -0.466 0.550 -0.594 + 418PHE HE1 5919 -0.553 0.493 -0.563 + 418PHE CZ 5920 -0.344 0.484 -0.615 + 418PHE HZ 5921 -0.336 0.378 -0.600 + 418PHE CD2 5922 -0.240 0.696 -0.670 + 418PHE HD2 5923 -0.152 0.752 -0.698 + 418PHE CE2 5924 -0.231 0.557 -0.653 + 418PHE HE2 5925 -0.137 0.506 -0.667 + 418PHE C 5926 -0.445 1.102 -0.807 + 418PHE O 5927 -0.353 1.163 -0.865 + 419SER N 5928 -0.548 1.169 -0.757 + 419SER HN 5929 -0.626 1.122 -0.712 + 419SER CA 5930 -0.551 1.314 -0.761 + 419SER HA 5931 -0.453 1.348 -0.729 + 419SER CB 5932 -0.583 1.373 -0.902 + 419SER HB1 5933 -0.500 1.345 -0.970 + 419SER HB2 5934 -0.587 1.484 -0.899 + 419SER OG 5935 -0.704 1.321 -0.957 + 419SER HG1 5936 -0.696 1.225 -0.950 + 419SER C 5937 -0.648 1.365 -0.659 + 419SER O 5938 -0.725 1.291 -0.601 + 420ASN N 5939 -0.643 1.497 -0.630 + 420ASN HN 5940 -0.570 1.551 -0.672 + 420ASN CA 5941 -0.746 1.567 -0.553 + 420ASN HA 5942 -0.712 1.669 -0.546 + 420ASN CB 5943 -0.882 1.563 -0.629 + 420ASN HB1 5944 -0.928 1.463 -0.617 + 420ASN HB2 5945 -0.863 1.578 -0.737 + 420ASN CG 5946 -0.982 1.670 -0.585 + 420ASN OD1 5947 -0.951 1.773 -0.525 + 420ASN ND2 5948 -1.111 1.646 -0.619 + 420ASN HD21 5949 -1.133 1.559 -0.665 + 420ASN HD22 5950 -1.184 1.696 -0.571 + 420ASN C 5951 -0.759 1.517 -0.410 + 420ASN O 5952 -0.868 1.496 -0.359 + 421ILE N 5953 -0.645 1.498 -0.341 + 421ILE HN 5954 -0.556 1.510 -0.384 + 421ILE CA 5955 -0.644 1.460 -0.201 + 421ILE HA 5956 -0.711 1.375 -0.190 + 421ILE CB 5957 -0.506 1.412 -0.154 + 421ILE HB 5958 -0.431 1.490 -0.179 + 421ILE CG2 5959 -0.506 1.391 -0.000 + 421ILE HG21 5960 -0.590 1.325 0.029 + 421ILE HG22 5961 -0.516 1.487 0.055 + 421ILE HG23 5962 -0.411 1.344 0.033 + 421ILE CG1 5963 -0.468 1.281 -0.229 + 421ILE HG11 5964 -0.492 1.291 -0.337 + 421ILE HG12 5965 -0.532 1.199 -0.189 + 421ILE CD 5966 -0.320 1.244 -0.215 + 421ILE HD1 5967 -0.291 1.234 -0.109 + 421ILE HD2 5968 -0.255 1.321 -0.262 + 421ILE HD3 5969 -0.301 1.146 -0.265 + 421ILE C 5970 -0.699 1.570 -0.112 + 421ILE O 5971 -0.655 1.686 -0.118 + 422LYS N 5972 -0.797 1.537 -0.028 + 422LYS HN 5973 -0.832 1.442 -0.026 + 422LYS CA 5974 -0.858 1.631 0.062 + 422LYS HA 5975 -0.789 1.711 0.082 + 422LYS CB 5976 -0.994 1.686 0.012 + 422LYS HB1 5977 -1.023 1.770 0.079 + 422LYS HB2 5978 -1.072 1.607 0.020 + 422LYS CG 5979 -0.995 1.732 -0.135 + 422LYS HG1 5980 -0.981 1.643 -0.199 + 422LYS HG2 5981 -0.908 1.799 -0.155 + 422LYS CD 5982 -1.125 1.802 -0.179 + 422LYS HD1 5983 -1.209 1.729 -0.167 + 422LYS HD2 5984 -1.116 1.825 -0.287 + 422LYS CE 5985 -1.158 1.930 -0.100 + 422LYS HE1 5986 -1.075 2.003 -0.108 + 422LYS HE2 5987 -1.175 1.906 0.007 + 422LYS NZ 5988 -1.281 1.992 -0.151 + 422LYS HZ1 5989 -1.360 1.925 -0.139 + 422LYS HZ2 5990 -1.271 2.015 -0.252 + 422LYS HZ3 5991 -1.307 2.079 -0.099 + 422LYS C 5992 -0.881 1.556 0.191 + 422LYS O 5993 -0.921 1.442 0.194 + 423PHE N 5994 -0.849 1.624 0.304 + 423PHE HN 5995 -0.812 1.716 0.300 + 423PHE CA 5996 -0.854 1.562 0.433 + 423PHE HA 5997 -0.926 1.480 0.433 + 423PHE CB 5998 -0.713 1.506 0.467 + 423PHE HB1 5999 -0.637 1.584 0.444 + 423PHE HB2 6000 -0.692 1.418 0.403 + 423PHE CG 6001 -0.697 1.465 0.611 + 423PHE CD1 6002 -0.751 1.343 0.657 + 423PHE HD1 6003 -0.805 1.279 0.588 + 423PHE CE1 6004 -0.735 1.304 0.790 + 423PHE HE1 6005 -0.776 1.211 0.824 + 423PHE CZ 6006 -0.664 1.387 0.879 + 423PHE HZ 6007 -0.651 1.355 0.981 + 423PHE CD2 6008 -0.626 1.546 0.701 + 423PHE HD2 6009 -0.583 1.639 0.665 + 423PHE CE2 6010 -0.609 1.508 0.834 + 423PHE HE2 6011 -0.552 1.569 0.902 + 423PHE C 6012 -0.906 1.663 0.532 + 423PHE O 6013 -0.858 1.778 0.537 + 424GLY N 6014 -1.006 1.629 0.613 + 424GLY HN 6015 -1.046 1.536 0.611 + 424GLY CA 6016 -1.059 1.722 0.711 + 424GLY HA1 6017 -1.123 1.792 0.660 + 424GLY HA2 6018 -0.978 1.768 0.765 + 424GLY C 6019 -1.144 1.643 0.808 + 424GLY O 6020 -1.153 1.524 0.795 + 425PRO N 6021 -1.207 1.711 0.905 + 425PRO CD 6022 -1.178 1.849 0.941 + 425PRO HD1 6023 -1.219 1.917 0.863 + 425PRO HD2 6024 -1.069 1.865 0.954 + 425PRO CA 6025 -1.322 1.658 0.979 + 425PRO HA 6026 -1.283 1.581 1.044 + 425PRO CB 6027 -1.376 1.780 1.054 + 425PRO HB1 6028 -1.423 1.751 1.151 + 425PRO HB2 6029 -1.450 1.835 0.992 + 425PRO CG 6030 -1.252 1.868 1.074 + 425PRO HG1 6031 -1.277 1.974 1.095 + 425PRO HG2 6032 -1.191 1.826 1.157 + 425PRO C 6033 -1.429 1.592 0.895 + 425PRO O 6034 -1.442 1.624 0.776 + 426ILE N 6035 -1.509 1.502 0.953 + 426ILE HN 6036 -1.495 1.480 1.049 + 426ILE CA 6037 -1.620 1.437 0.884 + 426ILE HA 6038 -1.578 1.389 0.796 + 426ILE CB 6039 -1.684 1.327 0.968 + 426ILE HB 6040 -1.715 1.371 1.065 + 426ILE CG2 6041 -1.810 1.270 0.901 + 426ILE HG21 6042 -1.784 1.229 0.801 + 426ILE HG22 6043 -1.890 1.346 0.888 + 426ILE HG23 6044 -1.854 1.187 0.961 + 426ILE CG1 6045 -1.579 1.217 0.995 + 426ILE HG11 6046 -1.483 1.261 1.030 + 426ILE HG12 6047 -1.557 1.166 0.899 + 426ILE CD 6048 -1.622 1.114 1.099 + 426ILE HD1 6049 -1.713 1.059 1.066 + 426ILE HD2 6050 -1.642 1.162 1.197 + 426ILE HD3 6051 -1.541 1.040 1.113 + 426ILE C 6052 -1.724 1.535 0.832 + 426ILE O 6053 -1.781 1.614 0.909 + 427GLY N 6054 -1.751 1.532 0.700 + 427GLY HN 6055 -1.702 1.466 0.641 + 427GLY CA 6056 -1.845 1.621 0.633 + 427GLY HA1 6057 -1.927 1.643 0.700 + 427GLY HA2 6058 -1.876 1.572 0.542 + 427GLY C 6059 -1.784 1.752 0.593 + 427GLY O 6060 -1.855 1.854 0.580 + 428SER N 6061 -1.651 1.758 0.572 + 428SER HN 6062 -1.597 1.674 0.581 + 428SER CA 6063 -1.585 1.882 0.533 + 428SER HA 6064 -1.659 1.960 0.523 + 428SER CB 6065 -1.482 1.933 0.638 + 428SER HB1 6066 -1.533 1.942 0.737 + 428SER HB2 6067 -1.447 2.034 0.609 + 428SER OG 6068 -1.369 1.848 0.651 + 428SER HG1 6069 -1.401 1.763 0.688 + 428SER C 6070 -1.516 1.875 0.400 + 428SER O 6071 -1.481 1.980 0.343 + 429THR N 6072 -1.497 1.756 0.340 + 429THR HN 6073 -1.529 1.670 0.384 + 429THR CA 6074 -1.413 1.743 0.221 + 429THR HA 6075 -1.339 1.821 0.223 + 429THR CB 6076 -1.336 1.612 0.214 + 429THR HB 6077 -1.277 1.606 0.120 + 429THR OG1 6078 -1.422 1.498 0.219 + 429THR HG1 6079 -1.467 1.498 0.306 + 429THR CG2 6080 -1.237 1.603 0.331 + 429THR HG21 6081 -1.291 1.602 0.429 + 429THR HG22 6082 -1.167 1.688 0.331 + 429THR HG23 6083 -1.179 1.508 0.325 + 429THR C 6084 -1.490 1.763 0.093 + 429THR O 6085 -1.432 1.776 -0.016 + 430GLY N 6086 -1.624 1.776 0.102 + 430GLY HN 6087 -1.668 1.761 0.192 + 430GLY CA 6088 -1.710 1.815 -0.009 + 430GLY HA1 6089 -1.812 1.795 0.020 + 430GLY HA2 6090 -1.680 1.762 -0.098 + 430GLY C 6091 -1.702 1.962 -0.036 + 430GLY O 6092 -1.715 2.007 -0.151 + 431ASN N 6093 -1.680 2.041 0.069 + 431ASN HN 6094 -1.665 1.999 0.158 + 431ASN CA 6095 -1.676 2.186 0.067 + 431ASN HA 6096 -1.771 2.214 0.023 + 431ASN CB 6097 -1.668 2.244 0.211 + 431ASN HB1 6098 -1.670 2.355 0.207 + 431ASN HB2 6099 -1.573 2.212 0.259 + 431ASN CG 6100 -1.789 2.200 0.292 + 431ASN OD1 6101 -1.902 2.193 0.245 + 431ASN ND2 6102 -1.766 2.165 0.421 + 431ASN HD21 6103 -1.844 2.125 0.471 + 431ASN HD22 6104 -1.675 2.171 0.458 + 431ASN C 6105 -1.564 2.241 -0.024 + 431ASN O 6106 -1.460 2.174 -0.038 + 432PRO N 6107 -1.582 2.355 -0.091 + 432PRO CD 6108 -1.700 2.442 -0.076 + 432PRO HD1 6109 -1.696 2.491 0.024 + 432PRO HD2 6110 -1.795 2.386 -0.088 + 432PRO CA 6111 -1.486 2.414 -0.184 + 432PRO HA 6112 -1.497 2.356 -0.275 + 432PRO CB 6113 -1.535 2.559 -0.203 + 432PRO HB1 6114 -1.505 2.601 -0.301 + 432PRO HB2 6115 -1.495 2.623 -0.121 + 432PRO CG 6116 -1.686 2.547 -0.186 + 432PRO HG1 6117 -1.734 2.643 -0.158 + 432PRO HG2 6118 -1.732 2.508 -0.280 + 432PRO C 6119 -1.338 2.407 -0.151 + 432PRO O 6120 -1.297 2.436 -0.039 + 433SER N 6121 -1.255 2.369 -0.249 + 433SER HN 6122 -1.291 2.343 -0.338 + 433SER CA 6123 -1.111 2.379 -0.239 + 433SER HA 6124 -1.081 2.332 -0.146 + 433SER CB 6125 -1.039 2.306 -0.354 + 433SER HB1 6126 -0.929 2.313 -0.340 + 433SER HB2 6127 -1.064 2.355 -0.451 + 433SER OG 6128 -1.078 2.168 -0.360 + 433SER HG1 6129 -1.018 2.131 -0.426 + 433SER C 6130 -1.060 2.522 -0.235 + 433SER O 6131 -1.117 2.610 -0.303 + 434GLY N 6132 -0.952 2.549 -0.161 + 434GLY HN 6133 -0.903 2.476 -0.112 + 434GLY CA 6134 -0.886 2.679 -0.153 + 434GLY HA1 6135 -0.918 2.727 -0.061 + 434GLY HA2 6136 -0.910 2.737 -0.241 + 434GLY C 6137 -0.733 2.661 -0.149 + 434GLY OT1 6138 -0.679 2.585 -0.234 + 434GLY OT2 6139 -0.666 2.723 -0.062 + 1BGLC C1 6140 -0.706 -1.426 0.189 + 1BGLC H1 6141 -0.691 -1.434 0.299 + 1BGLC O1 6142 -0.753 -1.549 0.139 + 1BGLC HO1 6143 -0.691 -1.613 0.175 + 1BGLC C5 6144 -0.763 -1.201 0.224 + 1BGLC H5 6145 -0.746 -1.222 0.333 + 1BGLC O5 6146 -0.799 -1.324 0.157 + 1BGLC C2 6147 -0.576 -1.389 0.119 + 1BGLC H2 6148 -0.600 -1.378 0.011 + 1BGLC O2 6149 -0.473 -1.490 0.129 + 1BGLC HO2 6150 -0.395 -1.450 0.090 + 1BGLC C3 6151 -0.524 -1.255 0.167 + 1BGLC H3 6152 -0.490 -1.267 0.273 + 1BGLC O3 6153 -0.411 -1.215 0.089 + 1BGLC HO3 6154 -0.374 -1.134 0.128 + 1BGLC C4 6155 -0.632 -1.148 0.166 + 1BGLC H4 6156 -0.653 -1.116 0.062 + 1BGLC O4 6157 -0.590 -1.038 0.247 + 1BGLC C6 6158 -0.880 -1.105 0.218 + 1BGLC H61 6159 -0.855 -1.011 0.274 + 1BGLC H62 6160 -0.967 -1.150 0.271 + 1BGLC O6 6161 -0.922 -1.072 0.085 + 1BGLC HO6 6162 -0.990 -1.003 0.096 + 2BGLC C1 6163 -0.523 -0.933 0.181 + 2BGLC H1 6164 -0.555 -0.926 0.075 + 2BGLC C5 6165 -0.309 -0.850 0.119 + 2BGLC H5 6166 -0.350 -0.843 0.016 + 2BGLC O5 6167 -0.381 -0.953 0.190 + 2BGLC C2 6168 -0.556 -0.803 0.252 + 2BGLC H2 6169 -0.521 -0.812 0.357 + 2BGLC O2 6170 -0.698 -0.783 0.254 + 2BGLC HO2 6171 -0.727 -0.789 0.347 + 2BGLC C3 6172 -0.481 -0.687 0.188 + 2BGLC H3 6173 -0.516 -0.678 0.082 + 2BGLC O3 6174 -0.512 -0.566 0.255 + 2BGLC HO3 6175 -0.484 -0.482 0.213 + 2BGLC C4 6176 -0.332 -0.715 0.188 + 2BGLC H4 6177 -0.295 -0.721 0.293 + 2BGLC O4 6178 -0.257 -0.617 0.115 + 2BGLC C6 6179 -0.164 -0.891 0.108 + 2BGLC H61 6180 -0.116 -0.886 0.208 + 2BGLC H62 6181 -0.109 -0.821 0.041 + 2BGLC O6 6182 -0.149 -1.025 0.058 + 2BGLC HO6 6183 -0.169 -1.026 -0.036 + 3BGLC C1 6184 -0.204 -0.507 0.187 + 3BGLC H1 6185 -0.270 -0.482 0.273 + 3BGLC C5 6186 -0.098 -0.309 0.089 + 3BGLC H5 6187 -0.089 -0.248 0.182 + 3BGLC O5 6188 -0.212 -0.395 0.097 + 3BGLC C2 6189 -0.066 -0.548 0.243 + 3BGLC H2 6190 -0.044 -0.647 0.196 + 3BGLC O2 6191 -0.069 -0.573 0.384 + 3BGLC HO2 6192 -0.078 -0.488 0.432 + 3BGLC C3 6193 0.052 -0.461 0.204 + 3BGLC H3 6194 0.064 -0.380 0.281 + 3BGLC O3 6195 0.174 -0.537 0.204 + 3BGLC HO3 6196 0.233 -0.503 0.275 + 3BGLC C4 6197 0.026 -0.394 0.072 + 3BGLC H4 6198 0.003 -0.473 -0.004 + 3BGLC O4 6199 0.134 -0.311 0.027 + 3BGLC C6 6200 -0.125 -0.213 -0.026 + 3BGLC H61 6201 -0.036 -0.151 -0.047 + 3BGLC H62 6202 -0.207 -0.145 0.005 + 3BGLC O6 6203 -0.165 -0.282 -0.145 + 3BGLC HO6 6204 -0.243 -0.332 -0.116 + 4BGLC C1 6205 0.197 -0.364 -0.087 + 4BGLC H1 6206 0.121 -0.390 -0.165 + 4BGLC C5 6207 0.327 -0.548 -0.162 + 4BGLC H5 6208 0.244 -0.573 -0.232 + 4BGLC O5 6209 0.277 -0.476 -0.050 + 4BGLC C2 6210 0.295 -0.262 -0.140 + 4BGLC H2 6211 0.368 -0.243 -0.058 + 4BGLC O2 6212 0.232 -0.136 -0.172 + 4BGLC HO2 6213 0.211 -0.093 -0.087 + 4BGLC C3 6214 0.368 -0.321 -0.259 + 4BGLC H3 6215 0.291 -0.336 -0.339 + 4BGLC O3 6216 0.469 -0.234 -0.310 + 4BGLC HO3 6217 0.485 -0.262 -0.401 + 4BGLC C4 6218 0.428 -0.457 -0.230 + 4BGLC H4 6219 0.514 -0.444 -0.160 + 4BGLC O4 6220 0.472 -0.513 -0.355 + 4BGLC C6 6221 0.385 -0.675 -0.105 + 4BGLC H61 6222 0.461 -0.651 -0.027 + 4BGLC H62 6223 0.435 -0.734 -0.185 + 4BGLC O6 6224 0.284 -0.758 -0.046 + 4BGLC HO6 6225 0.243 -0.707 0.026 + 5BGLC C1 6226 0.604 -0.561 -0.357 + 5BGLC H1 6227 0.613 -0.648 -0.289 + 5BGLC C5 6228 0.831 -0.509 -0.321 + 5BGLC H5 6229 0.835 -0.609 -0.272 + 5BGLC O5 6230 0.697 -0.459 -0.319 + 5BGLC C2 6231 0.632 -0.605 -0.501 + 5BGLC H2 6232 0.607 -0.518 -0.567 + 5BGLC O2 6233 0.549 -0.715 -0.541 + 5BGLC HO2 6234 0.486 -0.690 -0.611 + 5BGLC C3 6235 0.779 -0.638 -0.521 + 5BGLC H3 6236 0.801 -0.731 -0.463 + 5BGLC O3 6237 0.809 -0.668 -0.658 + 5BGLC HO3 6238 0.749 -0.736 -0.689 + 5BGLC C4 6239 0.866 -0.527 -0.468 + 5BGLC H4 6240 0.842 -0.434 -0.524 + 5BGLC O4 6241 1.006 -0.558 -0.479 + 5BGLC C6 6242 0.925 -0.419 -0.242 + 5BGLC H61 6243 0.919 -0.315 -0.283 + 5BGLC H62 6244 1.029 -0.455 -0.255 + 5BGLC O6 6245 0.895 -0.417 -0.102 + 5BGLC HO6 6246 0.904 -0.507 -0.064 + 6BGLC C1 6247 1.080 -0.454 -0.537 + 6BGLC H1 6248 1.051 -0.357 -0.489 + 6BGLC C5 6249 1.116 -0.331 -0.735 + 6BGLC H5 6250 1.080 -0.243 -0.677 + 6BGLC O5 6251 1.058 -0.449 -0.678 + 6BGLC C2 6252 1.228 -0.479 -0.519 + 6BGLC H2 6253 1.253 -0.571 -0.577 + 6BGLC O2 6254 1.265 -0.501 -0.382 + 6BGLC HO2 6255 1.326 -0.575 -0.380 + 6BGLC C3 6256 1.307 -0.363 -0.578 + 6BGLC H3 6257 1.279 -0.272 -0.521 + 6BGLC O3 6258 1.449 -0.381 -0.566 + 6BGLC HO3 6259 1.489 -0.298 -0.598 + 6BGLC C4 6260 1.267 -0.341 -0.722 + 6BGLC H4 6261 1.301 -0.427 -0.784 + 6BGLC O4 6262 1.320 -0.218 -0.770 + 6BGLC C6 6263 1.064 -0.313 -0.877 + 6BGLC H61 6264 1.076 -0.206 -0.908 + 6BGLC H62 6265 0.955 -0.336 -0.879 + 6BGLC O6 6266 1.132 -0.394 -0.974 + 6BGLC HO6 6267 1.212 -0.350 -1.004 + 7BGLC C1 6268 1.439 -0.224 -0.842 + 7BGLC H1 6269 1.446 -0.318 -0.902 + 7BGLC C5 6270 1.676 -0.215 -0.824 + 7BGLC H5 6271 1.678 -0.305 -0.891 + 7BGLC O5 6272 1.551 -0.210 -0.753 + 7BGLC C2 6273 1.433 -0.103 -0.933 + 7BGLC H2 6274 1.407 -0.015 -0.869 + 7BGLC O2 6275 1.329 -0.120 -1.031 + 7BGLC HO2 6276 1.264 -0.048 -1.026 + 7BGLC C3 6277 1.566 -0.073 -1.000 + 7BGLC H3 6278 1.577 -0.147 -1.084 + 7BGLC O3 6279 1.564 0.058 -1.055 + 7BGLC HO3 6280 1.629 0.064 -1.126 + 7BGLC C4 6281 1.685 -0.090 -0.910 + 7BGLC H4 6282 1.692 -0.002 -0.841 + 7BGLC O4 6283 1.804 -0.102 -0.990 + 7BGLC C6 6284 1.789 -0.225 -0.724 + 7BGLC H61 6285 1.780 -0.140 -0.652 + 7BGLC H62 6286 1.887 -0.214 -0.777 + 7BGLC O6 6287 1.791 -0.347 -0.649 + 7BGLC HO6 6288 1.811 -0.421 -0.708 + 8BGLC C1 6289 1.890 0.009 -0.988 + 8BGLC H1 6290 1.909 0.041 -0.882 + 8BGLC C5 6291 1.921 0.232 -1.061 + 8BGLC H5 6292 1.942 0.255 -0.954 + 8BGLC O5 6293 1.838 0.116 -1.067 + 8BGLC C2 6294 2.020 -0.035 -1.053 + 8BGLC H2 6295 1.995 -0.071 -1.155 + 8BGLC O2 6296 2.079 -0.145 -0.981 + 8BGLC HO2 6297 2.138 -0.193 -1.042 + 8BGLC C3 6298 2.118 0.080 -1.066 + 8BGLC H3 6299 2.150 0.110 -0.964 + 8BGLC O3 6300 2.235 0.042 -1.139 + 8BGLC HO3 6301 2.299 0.114 -1.132 + 8BGLC C4 6302 2.053 0.201 -1.131 + 8BGLC H4 6303 2.031 0.176 -1.238 + 8BGLC O4 6304 2.138 0.315 -1.127 + 8BGLC HO4 6305 2.114 0.375 -1.199 + 8BGLC C6 6306 1.847 0.351 -1.118 + 8BGLC H61 6307 1.901 0.444 -1.090 + 8BGLC H62 6308 1.745 0.357 -1.073 + 8BGLC O6 6309 1.838 0.347 -1.261 + 8BGLC HO6 6310 1.773 0.279 -1.289 + 1TIP3 OH2 6311 -3.158 -3.372 -3.629 + 1TIP3 H1 6312 -3.161 -3.275 -3.620 + 1TIP3 H2 6313 -3.237 -3.387 -3.684 + 2TIP3 OH2 6314 -3.276 -3.423 -3.320 + 2TIP3 H1 6315 -3.276 -3.477 -3.240 + 2TIP3 H2 6316 -3.303 -3.487 -3.387 + 3TIP3 OH2 6317 -4.028 -3.463 -3.156 + 3TIP3 H1 6318 -4.033 -3.537 -3.092 + 3TIP3 H2 6319 -3.959 -3.408 -3.116 + 4TIP3 OH2 6320 -2.928 -3.166 -3.453 + 4TIP3 H1 6321 -2.954 -3.233 -3.387 + 4TIP3 H2 6322 -2.839 -3.141 -3.424 + 5TIP3 OH2 6323 -3.959 -3.001 -3.307 + 5TIP3 H1 6324 -3.988 -3.091 -3.332 + 5TIP3 H2 6325 -3.867 -3.017 -3.283 + 6TIP3 OH2 6326 -4.213 -3.615 -3.872 + 6TIP3 H1 6327 -4.231 -3.533 -3.823 + 6TIP3 H2 6328 -4.303 -3.641 -3.897 + 7TIP3 OH2 6329 -4.206 -3.429 -3.604 + 7TIP3 H1 6330 -4.188 -3.489 -3.530 + 7TIP3 H2 6331 -4.121 -3.384 -3.615 + 8TIP3 OH2 6332 -3.198 -2.738 -3.375 + 8TIP3 H1 6333 -3.220 -2.687 -3.419 + 8TIP3 H2 6334 -3.287 -2.757 -3.329 + 9TIP3 OH2 6335 -3.425 -3.171 -3.266 + 9TIP3 H1 6336 -3.392 -3.244 -3.319 + 9TIP3 H2 6337 -3.345 -3.155 -3.211 + 10TIP3 OH2 6338 -2.572 -4.016 -3.207 + 10TIP3 H1 6339 -2.537 -3.974 -3.127 + 10TIP3 H2 6340 -2.505 -3.987 -3.272 + 11TIP3 OH2 6341 -3.098 -3.740 -3.212 + 11TIP3 H1 6342 -3.078 -3.835 -3.209 + 11TIP3 H2 6343 -3.106 -3.725 -3.307 + 12TIP3 OH2 6344 -3.803 -3.941 -3.502 + 12TIP3 H1 6345 -3.784 -3.857 -3.547 + 12TIP3 H2 6346 -3.833 -3.995 -3.577 + 13TIP3 OH2 6347 -3.013 -3.923 -3.671 + 13TIP3 H1 6348 -2.953 -3.966 -3.607 + 13TIP3 H2 6349 -2.949 -3.878 -3.728 + 14TIP3 OH2 6350 -4.139 -3.663 -3.451 + 14TIP3 H1 6351 -4.080 -3.705 -3.386 + 14TIP3 H2 6352 -4.120 -3.717 -3.530 + 15TIP3 OH2 6353 -3.592 -3.526 -3.509 + 15TIP3 H1 6354 -3.521 -3.580 -3.469 + 15TIP3 H2 6355 -3.643 -3.593 -3.557 + 16TIP3 OH2 6356 -2.477 -3.848 -2.944 + 16TIP3 H1 6357 -2.554 -3.797 -2.974 + 16TIP3 H2 6358 -2.512 -3.888 -2.863 + 17TIP3 OH2 6359 -3.917 -4.052 -3.082 + 17TIP3 H1 6360 -3.957 -4.008 -3.159 + 17TIP3 H2 6361 -3.987 -4.035 -3.015 + 18TIP3 OH2 6362 -3.187 -3.111 -3.745 + 18TIP3 H1 6363 -3.198 -3.122 -3.840 + 18TIP3 H2 6364 -3.220 -3.022 -3.729 + 19TIP3 OH2 6365 -3.626 -3.270 -3.078 + 19TIP3 H1 6366 -3.698 -3.210 -3.050 + 19TIP3 H2 6367 -3.563 -3.208 -3.118 + 20TIP3 OH2 6368 -2.825 -4.012 -3.467 + 20TIP3 H1 6369 -2.871 -4.061 -3.398 + 20TIP3 H2 6370 -2.771 -3.950 -3.415 + 21TIP3 OH2 6371 -3.958 -3.851 -3.295 + 21TIP3 H1 6372 -3.894 -3.793 -3.250 + 21TIP3 H2 6373 -3.902 -3.888 -3.366 + 22TIP3 OH2 6374 -3.828 -3.084 -3.005 + 22TIP3 H1 6375 -3.829 -2.990 -3.034 + 22TIP3 H2 6376 -3.916 -3.089 -2.963 + 23TIP3 OH2 6377 -4.183 -3.120 -3.917 + 23TIP3 H1 6378 -4.261 -3.100 -3.973 + 23TIP3 H2 6379 -4.196 -3.058 -3.842 + 24TIP3 OH2 6380 -2.843 -2.960 -3.213 + 24TIP3 H1 6381 -2.938 -2.970 -3.236 + 24TIP3 H2 6382 -2.821 -2.885 -3.271 + 25TIP3 OH2 6383 -2.808 -4.110 -3.066 + 25TIP3 H1 6384 -2.888 -4.077 -3.110 + 25TIP3 H2 6385 -2.742 -4.097 -3.136 + 26TIP3 OH2 6386 -3.497 4.382 -3.359 + 26TIP3 H1 6387 -3.500 4.286 -3.355 + 26TIP3 H2 6388 -3.587 4.411 -3.334 + 27TIP3 OH2 6389 -3.010 -2.683 -3.610 + 27TIP3 H1 6390 -3.068 -2.749 -3.642 + 27TIP3 H2 6391 -2.942 -2.674 -3.682 + 28TIP3 OH2 6392 -2.838 -3.072 -3.688 + 28TIP3 H1 6393 -2.922 -3.051 -3.699 + 28TIP3 H2 6394 -2.835 -3.152 -3.647 + 29TIP3 OH2 6395 -2.722 -3.105 -2.871 + 29TIP3 H1 6396 -2.732 -3.169 -2.943 + 29TIP3 H2 6397 -2.710 -3.021 -2.921 + 30TIP3 OH2 6398 -3.292 -3.418 -3.906 + 30TIP3 H1 6399 -3.359 -3.356 -3.941 + 30TIP3 H2 6400 -3.219 -3.409 -3.969 + 31TIP3 OH2 6401 -3.275 -3.594 -4.204 + 31TIP3 H1 6402 -3.207 -3.562 -4.143 + 31TIP3 H2 6403 -3.221 -3.655 -4.259 + 32TIP3 OH2 6404 -2.546 -3.488 -3.077 + 32TIP3 H1 6405 -2.618 -3.423 -3.068 + 32TIP3 H2 6406 -2.498 -3.454 -3.155 + 33TIP3 OH2 6407 -2.955 -3.462 -3.797 + 33TIP3 H1 6408 -3.019 -3.431 -3.730 + 33TIP3 H2 6409 -2.883 -3.497 -3.741 + 34TIP3 OH2 6410 -2.961 -3.562 -2.911 + 34TIP3 H1 6411 -2.954 -3.482 -2.856 + 34TIP3 H2 6412 -3.024 -3.530 -2.977 + 35TIP3 OH2 6413 -3.780 -3.335 -3.618 + 35TIP3 H1 6414 -3.815 -3.380 -3.697 + 35TIP3 H2 6415 -3.718 -3.402 -3.583 + 36TIP3 OH2 6416 -3.644 -2.997 -3.345 + 36TIP3 H1 6417 -3.658 -3.042 -3.428 + 36TIP3 H2 6418 -3.566 -3.045 -3.308 + 37TIP3 OH2 6419 -3.728 -3.453 -3.269 + 37TIP3 H1 6420 -3.668 -3.453 -3.346 + 37TIP3 H2 6421 -3.686 -3.389 -3.208 + 38TIP3 OH2 6422 -3.129 -2.922 -3.197 + 38TIP3 H1 6423 -3.123 -2.847 -3.134 + 38TIP3 H2 6424 -3.152 -3.001 -3.151 + 39TIP3 OH2 6425 -3.642 -3.025 -2.784 + 39TIP3 H1 6426 -3.693 -2.958 -2.734 + 39TIP3 H2 6427 -3.707 -3.050 -2.853 + 40TIP3 OH2 6428 -3.040 -3.466 -4.062 + 40TIP3 H1 6429 -2.998 -3.453 -3.974 + 40TIP3 H2 6430 -2.972 -3.425 -4.120 + 41TIP3 OH2 6431 -3.956 -3.390 -2.868 + 41TIP3 H1 6432 -3.947 -3.329 -2.792 + 41TIP3 H2 6433 -4.053 -3.393 -2.878 + 42TIP3 OH2 6434 -3.290 -2.776 -3.693 + 42TIP3 H1 6435 -3.285 -2.806 -3.602 + 42TIP3 H2 6436 -3.377 -2.734 -3.699 + 43TIP3 OH2 6437 -3.835 -2.810 -2.700 + 43TIP3 H1 6438 -3.844 -2.804 -2.797 + 43TIP3 H2 6439 -3.927 -2.826 -2.671 + 44TIP3 OH2 6440 -2.717 -4.336 -4.128 + 44TIP3 H1 6441 -2.763 -4.332 -4.043 + 44TIP3 H2 6442 -2.651 -4.266 -4.114 + 45TIP3 OH2 6443 -3.893 -3.464 -3.866 + 45TIP3 H1 6444 -3.919 -3.387 -3.919 + 45TIP3 H2 6445 -3.963 -3.527 -3.887 + 46TIP3 OH2 6446 -2.534 -2.901 -4.310 + 46TIP3 H1 6447 -2.508 -2.811 -4.287 + 46TIP3 H2 6448 -2.489 -2.953 -4.241 + 47TIP3 OH2 6449 -4.266 -3.181 -3.010 + 47TIP3 H1 6450 -4.288 -3.214 -3.099 + 47TIP3 H2 6451 -4.307 -3.249 -2.954 + 48TIP3 OH2 6452 -4.281 -2.902 -3.313 + 48TIP3 H1 6453 -4.196 -2.942 -3.293 + 48TIP3 H2 6454 -4.301 -2.852 -3.233 + 49TIP3 OH2 6455 -2.443 -2.842 -2.720 + 49TIP3 H1 6456 -2.454 -2.938 -2.737 + 49TIP3 H2 6457 -2.533 -2.818 -2.691 + 50TIP3 OH2 6458 -3.378 -2.919 -2.841 + 50TIP3 H1 6459 -3.369 -2.837 -2.786 + 50TIP3 H2 6460 -3.468 -2.949 -2.816 + 51TIP3 OH2 6461 -3.973 -2.628 -3.679 + 51TIP3 H1 6462 -3.954 -2.667 -3.591 + 51TIP3 H2 6463 -4.053 -2.678 -3.702 + 52TIP3 OH2 6464 -2.963 -2.857 -3.893 + 52TIP3 H1 6465 -2.950 -2.933 -3.951 + 52TIP3 H2 6466 -2.890 -2.871 -3.832 + 53TIP3 OH2 6467 -3.216 -2.477 -3.767 + 53TIP3 H1 6468 -3.255 -2.547 -3.812 + 53TIP3 H2 6469 -3.127 -2.517 -3.743 + 54TIP3 OH2 6470 -2.763 -3.709 -2.680 + 54TIP3 H1 6471 -2.814 -3.669 -2.752 + 54TIP3 H2 6472 -2.756 -3.801 -2.709 + 55TIP3 OH2 6473 -4.070 -3.041 -2.864 + 55TIP3 H1 6474 -4.042 -3.097 -2.789 + 55TIP3 H2 6475 -4.147 -3.091 -2.902 + 56TIP3 OH2 6476 -3.752 -4.222 -3.273 + 56TIP3 H1 6477 -3.838 -4.230 -3.317 + 56TIP3 H2 6478 -3.764 -4.135 -3.230 + 57TIP3 OH2 6479 -3.291 -4.261 -2.917 + 57TIP3 H1 6480 -3.270 -4.310 -2.836 + 57TIP3 H2 6481 -3.386 -4.278 -2.925 + 58TIP3 OH2 6482 -2.995 -3.863 -2.876 + 58TIP3 H1 6483 -3.051 -3.875 -2.797 + 58TIP3 H2 6484 -2.999 -3.767 -2.892 + 59TIP3 OH2 6485 -2.829 -3.383 -4.248 + 59TIP3 H1 6486 -2.846 -3.411 -4.338 + 59TIP3 H2 6487 -2.779 -3.301 -4.262 + 60TIP3 OH2 6488 -3.329 -3.997 -4.213 + 60TIP3 H1 6489 -3.384 -3.996 -4.133 + 60TIP3 H2 6490 -3.378 -4.062 -4.266 + 61TIP3 OH2 6491 -3.762 -3.715 -3.148 + 61TIP3 H1 6492 -3.820 -3.703 -3.072 + 61TIP3 H2 6493 -3.755 -3.624 -3.184 + 62TIP3 OH2 6494 -3.769 -3.709 -3.659 + 62TIP3 H1 6495 -3.865 -3.716 -3.677 + 62TIP3 H2 6496 -3.733 -3.727 -3.748 + 63TIP3 OH2 6497 -3.207 -3.657 -3.787 + 63TIP3 H1 6498 -3.245 -3.573 -3.819 + 63TIP3 H2 6499 -3.135 -3.670 -3.850 + 64TIP3 OH2 6500 -3.287 -3.632 -2.650 + 64TIP3 H1 6501 -3.338 -3.706 -2.611 + 64TIP3 H2 6502 -3.200 -3.642 -2.606 + 65TIP3 OH2 6503 -3.120 -3.712 -3.505 + 65TIP3 H1 6504 -3.149 -3.655 -3.579 + 65TIP3 H2 6505 -3.100 -3.793 -3.555 + 66TIP3 OH2 6506 -4.026 -3.697 -2.965 + 66TIP3 H1 6507 -3.995 -3.662 -2.881 + 66TIP3 H2 6508 -4.052 -3.788 -2.941 + 67TIP3 OH2 6509 -3.653 -3.961 -4.315 + 67TIP3 H1 6510 -3.685 -3.987 -4.227 + 67TIP3 H2 6511 -3.727 -3.908 -4.348 + 68TIP3 OH2 6512 -4.321 -3.942 -3.601 + 68TIP3 H1 6513 -4.303 -3.970 -3.510 + 68TIP3 H2 6514 -4.287 -4.015 -3.653 + 69TIP3 OH2 6515 -4.206 -3.894 -4.021 + 69TIP3 H1 6516 -4.147 -3.868 -4.093 + 69TIP3 H2 6517 -4.289 -3.851 -4.045 + 70TIP3 OH2 6518 -3.215 -3.544 -3.060 + 70TIP3 H1 6519 -3.168 -3.616 -3.109 + 70TIP3 H2 6520 -3.243 -3.589 -2.980 + 71TIP3 OH2 6521 -3.490 -3.941 -3.560 + 71TIP3 H1 6522 -3.583 -3.961 -3.539 + 71TIP3 H2 6523 -3.445 -3.973 -3.480 + 72TIP3 OH2 6524 -4.040 -3.822 -3.695 + 72TIP3 H1 6525 -4.115 -3.808 -3.755 + 72TIP3 H2 6526 -4.003 -3.906 -3.730 + 73TIP3 OH2 6527 -3.674 -3.786 -3.921 + 73TIP3 H1 6528 -3.577 -3.784 -3.917 + 73TIP3 H2 6529 -3.695 -3.727 -3.996 + 74TIP3 OH2 6530 -3.056 -4.032 -3.256 + 74TIP3 H1 6531 -3.119 -4.035 -3.181 + 74TIP3 H2 6532 -3.114 -4.063 -3.327 + 75TIP3 OH2 6533 -3.814 -3.672 -4.160 + 75TIP3 H1 6534 -3.875 -3.722 -4.216 + 75TIP3 H2 6535 -3.738 -3.657 -4.219 + 76TIP3 OH2 6536 -2.751 -2.457 -2.590 + 76TIP3 H1 6537 -2.725 -2.411 -2.672 + 76TIP3 H2 6538 -2.685 -2.424 -2.528 + 77TIP3 OH2 6539 -3.953 -3.197 -2.647 + 77TIP3 H1 6540 -3.890 -3.192 -2.572 + 77TIP3 H2 6541 -4.037 -3.184 -2.598 + 78TIP3 OH2 6542 -3.388 -3.693 -3.375 + 78TIP3 H1 6543 -3.317 -3.738 -3.422 + 78TIP3 H2 6544 -3.405 -3.756 -3.301 + 79TIP3 OH2 6545 -3.877 -4.060 -3.754 + 79TIP3 H1 6546 -3.921 -4.146 -3.742 + 79TIP3 H2 6547 -3.791 -4.085 -3.790 + 80TIP3 OH2 6548 -3.493 -3.849 -3.149 + 80TIP3 H1 6549 -3.568 -3.788 -3.149 + 80TIP3 H2 6550 -3.442 -3.823 -3.069 + 81TIP3 OH2 6551 -3.477 -3.208 -3.961 + 81TIP3 H1 6552 -3.553 -3.260 -3.994 + 81TIP3 H2 6553 -3.495 -3.205 -3.864 + 82TIP3 OH2 6554 -2.754 -3.294 -3.087 + 82TIP3 H1 6555 -2.706 -3.239 -3.152 + 82TIP3 H2 6556 -2.841 -3.305 -3.130 + 83TIP3 OH2 6557 -3.061 -3.931 -4.189 + 83TIP3 H1 6558 -3.159 -3.936 -4.186 + 83TIP3 H2 6559 -3.039 -3.859 -4.127 + 84TIP3 OH2 6560 -3.316 -3.210 -2.829 + 84TIP3 H1 6561 -3.341 -3.240 -2.741 + 84TIP3 H2 6562 -3.344 -3.116 -2.828 + 85TIP3 OH2 6563 -3.000 -3.750 -3.990 + 85TIP3 H1 6564 -2.915 -3.765 -3.943 + 85TIP3 H2 6565 -2.986 -3.662 -4.028 + 86TIP3 OH2 6566 -3.978 -3.280 -3.391 + 86TIP3 H1 6567 -3.908 -3.286 -3.459 + 86TIP3 H2 6568 -3.962 -3.360 -3.338 + 87TIP3 OH2 6569 -3.234 -3.072 -4.064 + 87TIP3 H1 6570 -3.266 -2.987 -4.030 + 87TIP3 H2 6571 -3.309 -3.130 -4.041 + 88TIP3 OH2 6572 -4.239 -3.426 -2.823 + 88TIP3 H1 6573 -4.231 -3.492 -2.752 + 88TIP3 H2 6574 -4.286 -3.476 -2.893 + 89TIP3 OH2 6575 -3.541 -3.494 -2.653 + 89TIP3 H1 6576 -3.574 -3.518 -2.741 + 89TIP3 H2 6577 -3.447 -3.520 -2.661 + 90TIP3 OH2 6578 -3.088 -2.950 -2.881 + 90TIP3 H1 6579 -3.185 -2.940 -2.886 + 90TIP3 H2 6580 -3.070 -2.924 -2.790 + 91TIP3 OH2 6581 -2.530 -3.736 -4.001 + 91TIP3 H1 6582 -2.594 -3.756 -4.071 + 91TIP3 H2 6583 -2.518 -3.641 -4.018 + 92TIP3 OH2 6584 -2.489 -3.141 -2.724 + 92TIP3 H1 6585 -2.583 -3.118 -2.743 + 92TIP3 H2 6586 -2.457 -3.158 -2.814 + 93TIP3 OH2 6587 -2.725 -2.870 -4.054 + 93TIP3 H1 6588 -2.810 -2.845 -4.091 + 93TIP3 H2 6589 -2.663 -2.813 -4.100 + 94TIP3 OH2 6590 -2.993 -3.359 -3.249 + 94TIP3 H1 6591 -3.086 -3.372 -3.275 + 94TIP3 H2 6592 -2.950 -3.432 -3.299 + 95TIP3 OH2 6593 -3.726 -2.942 -3.663 + 95TIP3 H1 6594 -3.688 -2.854 -3.656 + 95TIP3 H2 6595 -3.821 -2.922 -3.672 + 96TIP3 OH2 6596 -4.149 -3.463 -4.168 + 96TIP3 H1 6597 -4.078 -3.400 -4.143 + 96TIP3 H2 6598 -4.222 -3.401 -4.183 + 97TIP3 OH2 6599 -3.544 -3.170 -3.690 + 97TIP3 H1 6600 -3.581 -3.082 -3.676 + 97TIP3 H2 6601 -3.613 -3.226 -3.648 + 98TIP3 OH2 6602 -3.528 -2.754 -3.056 + 98TIP3 H1 6603 -3.480 -2.673 -3.078 + 98TIP3 H2 6604 -3.466 -2.798 -2.995 + 99TIP3 OH2 6605 -3.671 -2.617 -3.737 + 99TIP3 H1 6606 -3.765 -2.636 -3.724 + 99TIP3 H2 6607 -3.652 -2.562 -3.660 + 100TIP3 OH2 6608 -3.187 -3.174 -3.099 + 100TIP3 H1 6609 -3.213 -3.200 -3.009 + 100TIP3 H2 6610 -3.112 -3.233 -3.116 + 101TIP3 OH2 6611 -3.007 -3.064 -4.235 + 101TIP3 H1 6612 -2.998 -3.160 -4.247 + 101TIP3 H2 6613 -3.055 -3.060 -4.151 + 102TIP3 OH2 6614 -2.892 -2.715 -2.858 + 102TIP3 H1 6615 -2.967 -2.761 -2.901 + 102TIP3 H2 6616 -2.882 -2.636 -2.914 + 103TIP3 OH2 6617 -2.485 -2.602 -4.152 + 103TIP3 H1 6618 -2.410 -2.539 -4.148 + 103TIP3 H2 6619 -2.561 -2.540 -4.140 + 104TIP3 OH2 6620 -4.106 -3.957 -2.889 + 104TIP3 H1 6621 -4.196 -3.924 -2.906 + 104TIP3 H2 6622 -4.124 -4.045 -2.849 + 105TIP3 OH2 6623 -2.881 -3.184 -3.972 + 105TIP3 H1 6624 -2.887 -3.253 -3.905 + 105TIP3 H2 6625 -2.785 -3.166 -3.972 + 106TIP3 OH2 6626 -4.128 -2.800 -3.046 + 106TIP3 H1 6627 -4.108 -2.894 -3.033 + 106TIP3 H2 6628 -4.097 -2.764 -2.962 + 107TIP3 OH2 6629 -3.518 -2.935 -4.319 + 107TIP3 H1 6630 -3.479 -3.017 -4.354 + 107TIP3 H2 6631 -3.578 -2.971 -4.251 + 108TIP3 OH2 6632 -3.665 -2.984 -4.076 + 108TIP3 H1 6633 -3.616 -3.042 -4.015 + 108TIP3 H2 6634 -3.643 -2.895 -4.043 + 109TIP3 OH2 6635 -3.985 -3.247 -4.041 + 109TIP3 H1 6636 -4.058 -3.208 -3.988 + 109TIP3 H2 6637 -3.939 -3.166 -4.065 + 110TIP3 OH2 6638 -3.216 -4.007 -3.026 + 110TIP3 H1 6639 -3.152 -3.980 -2.959 + 110TIP3 H2 6640 -3.250 -4.092 -2.992 + 111TIP3 OH2 6641 -3.137 -4.049 -3.922 + 111TIP3 H1 6642 -3.118 -3.990 -3.995 + 111TIP3 H2 6643 -3.100 -4.001 -3.846 + 112TIP3 OH2 6644 -3.369 -2.821 -4.015 + 112TIP3 H1 6645 -3.455 -2.776 -4.010 + 112TIP3 H2 6646 -3.322 -2.768 -4.081 + 113TIP3 OH2 6647 -3.406 -3.851 -3.813 + 113TIP3 H1 6648 -3.330 -3.790 -3.801 + 113TIP3 H2 6649 -3.433 -3.867 -3.720 + 114TIP3 OH2 6650 -3.370 -3.762 -2.899 + 114TIP3 H1 6651 -3.361 -3.710 -2.817 + 114TIP3 H2 6652 -3.312 -3.837 -2.883 + 115TIP3 OH2 6653 -3.328 -4.171 -3.714 + 115TIP3 H1 6654 -3.361 -4.097 -3.661 + 115TIP3 H2 6655 -3.274 -4.126 -3.782 + 116TIP3 OH2 6656 -3.638 -2.705 -4.020 + 116TIP3 H1 6657 -3.653 -2.623 -4.069 + 116TIP3 H2 6658 -3.667 -2.680 -3.930 + 117TIP3 OH2 6659 -3.775 -4.044 -4.072 + 117TIP3 H1 6660 -3.777 -3.965 -4.015 + 117TIP3 H2 6661 -3.690 -4.083 -4.043 + 118TIP3 OH2 6662 -2.732 -3.962 -2.818 + 118TIP3 H1 6663 -2.828 -3.953 -2.828 + 118TIP3 H2 6664 -2.710 -3.989 -2.908 + 119TIP3 OH2 6665 -2.890 -3.574 -3.409 + 119TIP3 H1 6666 -2.971 -3.620 -3.435 + 119TIP3 H2 6667 -2.840 -3.644 -3.362 + 120TIP3 OH2 6668 -3.931 -2.950 -4.155 + 120TIP3 H1 6669 -3.845 -2.934 -4.113 + 120TIP3 H2 6670 -3.903 -3.000 -4.234 + 121TIP3 OH2 6671 -4.098 -3.730 -4.268 + 121TIP3 H1 6672 -4.103 -3.640 -4.229 + 121TIP3 H2 6673 -4.191 -3.750 -4.288 + 122TIP3 OH2 6674 -2.791 -2.682 -3.269 + 122TIP3 H1 6675 -2.798 -2.601 -3.322 + 122TIP3 H2 6676 -2.698 -2.679 -3.242 + 123TIP3 OH2 6677 -4.080 -4.236 -3.352 + 123TIP3 H1 6678 -4.062 -4.250 -3.447 + 123TIP3 H2 6679 -4.098 -4.326 -3.324 + 124TIP3 OH2 6680 -4.133 -2.875 -3.744 + 124TIP3 H1 6681 -4.227 -2.850 -3.736 + 124TIP3 H2 6682 -4.109 -2.841 -3.831 + 125TIP3 OH2 6683 -4.214 -2.605 -2.623 + 125TIP3 H1 6684 -4.151 -2.604 -2.549 + 125TIP3 H2 6685 -4.216 -2.701 -2.638 + 126TIP3 OH2 6686 -3.728 -2.692 -2.451 + 126TIP3 H1 6687 -3.658 -2.755 -2.429 + 126TIP3 H2 6688 -3.750 -2.719 -2.541 + 127TIP3 OH2 6689 -3.307 -2.754 -4.318 + 127TIP3 H1 6690 -3.388 -2.809 -4.322 + 127TIP3 H2 6691 -3.242 -2.820 -4.348 + 128TIP3 OH2 6692 -3.080 -2.864 -2.592 + 128TIP3 H1 6693 -3.117 -2.946 -2.554 + 128TIP3 H2 6694 -3.010 -2.842 -2.527 + 129TIP3 OH2 6695 -2.791 -2.246 3.901 + 129TIP3 H1 6696 -2.858 -2.280 3.961 + 129TIP3 H2 6697 -2.712 -2.250 3.957 + 130TIP3 OH2 6698 -4.200 -3.201 -2.560 + 130TIP3 H1 6699 -4.190 -3.288 -2.601 + 130TIP3 H2 6700 -4.286 -3.172 -2.593 + 131TIP3 OH2 6701 -3.772 -3.177 -4.311 + 131TIP3 H1 6702 -3.763 -3.245 -4.243 + 131TIP3 H2 6703 -3.702 -3.200 -4.373 + 132TIP3 OH2 6704 -3.540 -3.216 -2.582 + 132TIP3 H1 6705 -3.569 -3.183 -2.669 + 132TIP3 H2 6706 -3.531 -3.312 -2.597 + 133TIP3 OH2 6707 -3.259 -3.076 -4.351 + 133TIP3 H1 6708 -3.229 -3.058 -4.260 + 133TIP3 H2 6709 -3.192 -3.140 -4.380 + 134TIP3 OH2 6710 -3.002 -3.254 -2.845 + 134TIP3 H1 6711 -2.923 -3.201 -2.863 + 134TIP3 H2 6712 -3.070 -3.185 -2.845 + 135TIP3 OH2 6713 -4.135 -3.533 -2.583 + 135TIP3 H1 6714 -4.053 -3.584 -2.597 + 135TIP3 H2 6715 -4.121 -3.498 -2.494 + 136TIP3 OH2 6716 -3.674 -3.383 -4.090 + 136TIP3 H1 6717 -3.735 -3.429 -4.030 + 136TIP3 H2 6718 -3.639 -3.457 -4.143 + 137TIP3 OH2 6719 -3.751 -3.609 -2.857 + 137TIP3 H1 6720 -3.804 -3.529 -2.838 + 137TIP3 H2 6721 -3.684 -3.573 -2.917 + 138TIP3 OH2 6722 -3.554 -3.572 -4.277 + 138TIP3 H1 6723 -3.547 -3.601 -4.369 + 138TIP3 H2 6724 -3.459 -3.576 -4.251 + 139TIP3 OH2 6725 -3.220 -3.338 -2.502 + 139TIP3 H1 6726 -3.129 -3.355 -2.530 + 139TIP3 H2 6727 -3.243 -3.421 -2.458 + 140TIP3 OH2 6728 -3.694 -3.881 -2.745 + 140TIP3 H1 6729 -3.682 -3.944 -2.818 + 140TIP3 H2 6730 -3.711 -3.799 -2.793 + 141TIP3 OH2 6731 -3.651 -4.038 -3.003 + 141TIP3 H1 6732 -3.599 -3.982 -3.064 + 141TIP3 H2 6733 -3.743 -4.026 -3.036 + 142TIP3 OH2 6734 -3.503 -3.489 -2.957 + 142TIP3 H1 6735 -3.418 -3.497 -3.003 + 142TIP3 H2 6736 -3.532 -3.400 -2.987 + 143TIP3 OH2 6737 -3.045 -3.694 -2.480 + 143TIP3 H1 6738 -3.024 -3.786 -2.462 + 143TIP3 H2 6739 -2.957 -3.654 -2.482 + 144TIP3 OH2 6740 -2.947 -3.415 -2.631 + 144TIP3 H1 6741 -2.981 -3.353 -2.698 + 144TIP3 H2 6742 -2.857 -3.430 -2.666 + 145TIP3 OH2 6743 -3.882 -3.691 -2.566 + 145TIP3 H1 6744 -3.928 -3.777 -2.565 + 145TIP3 H2 6745 -3.797 -3.715 -2.607 + 146TIP3 OH2 6746 -3.605 -4.277 -2.879 + 146TIP3 H1 6747 -3.592 -4.187 -2.915 + 146TIP3 H2 6748 -3.697 -4.291 -2.906 + 147TIP3 OH2 6749 -3.457 -3.844 -2.586 + 147TIP3 H1 6750 -3.487 -3.871 -2.497 + 147TIP3 H2 6751 -3.538 -3.864 -2.636 + 148TIP3 OH2 6752 -3.198 -3.945 -2.687 + 148TIP3 H1 6753 -3.286 -3.931 -2.649 + 148TIP3 H2 6754 -3.160 -4.010 -2.625 + 149TIP3 OH2 6755 -3.029 -4.136 -2.520 + 149TIP3 H1 6756 -3.038 -4.224 -2.480 + 149TIP3 H2 6757 -3.039 -4.077 -2.443 + 150TIP3 OH2 6758 -4.004 -3.951 -2.577 + 150TIP3 H1 6759 -4.023 -4.018 -2.645 + 150TIP3 H2 6760 -4.039 -3.993 -2.497 + 151TIP3 OH2 6761 -3.495 -4.147 -2.474 + 151TIP3 H1 6762 -3.517 -4.229 -2.522 + 151TIP3 H2 6763 -3.580 -4.100 -2.471 + 152TIP3 OH2 6764 -3.572 -2.404 -4.156 + 152TIP3 H1 6765 -3.493 -2.456 -4.176 + 152TIP3 H2 6766 -3.615 -2.392 -4.242 + 153TIP3 OH2 6767 -4.189 -3.010 -4.239 + 153TIP3 H1 6768 -4.105 -2.996 -4.191 + 153TIP3 H2 6769 -4.177 -3.099 -4.275 + 154TIP3 OH2 6770 -4.271 -2.690 -3.524 + 154TIP3 H1 6771 -4.276 -2.780 -3.486 + 154TIP3 H2 6772 -4.244 -2.640 -3.445 + 155TIP3 OH2 6773 -2.516 -2.567 -3.219 + 155TIP3 H1 6774 -2.499 -2.575 -3.124 + 155TIP3 H2 6775 -2.428 -2.544 -3.252 + 156TIP3 OH2 6776 -2.526 -2.628 -2.933 + 156TIP3 H1 6777 -2.578 -2.704 -2.966 + 156TIP3 H2 6778 -2.471 -2.673 -2.867 + 157TIP3 OH2 6779 -2.726 -3.085 -2.503 + 157TIP3 H1 6780 -2.814 -3.077 -2.462 + 157TIP3 H2 6781 -2.681 -3.005 -2.472 + 158TIP3 OH2 6782 -2.578 -3.217 -3.939 + 158TIP3 H1 6783 -2.495 -3.169 -3.922 + 158TIP3 H2 6784 -2.586 -3.268 -3.856 + 159TIP3 OH2 6785 -2.543 -3.399 -3.728 + 159TIP3 H1 6786 -2.606 -3.459 -3.684 + 159TIP3 H2 6787 -2.471 -3.388 -3.662 + 160TIP3 OH2 6788 -2.571 -3.150 -3.239 + 160TIP3 H1 6789 -2.503 -3.197 -3.289 + 160TIP3 H2 6790 -2.553 -3.057 -3.263 + 161TIP3 OH2 6791 -2.693 -2.853 -3.008 + 161TIP3 H1 6792 -2.767 -2.816 -2.956 + 161TIP3 H2 6793 -2.741 -2.892 -3.084 + 162TIP3 OH2 6794 -2.516 -3.435 -4.107 + 162TIP3 H1 6795 -2.569 -3.397 -4.178 + 162TIP3 H2 6796 -2.530 -3.366 -4.039 + 163TIP3 OH2 6797 -2.695 -3.696 -4.221 + 163TIP3 H1 6798 -2.656 -3.621 -4.270 + 163TIP3 H2 6799 -2.647 -3.770 -4.259 + 164TIP3 OH2 6800 -2.746 -3.585 -3.648 + 164TIP3 H1 6801 -2.754 -3.679 -3.668 + 164TIP3 H2 6802 -2.783 -3.579 -3.558 + 165TIP3 OH2 6803 -4.257 -3.336 -3.254 + 165TIP3 H1 6804 -4.222 -3.313 -3.341 + 165TIP3 H2 6805 -4.177 -3.377 -3.213 + 166TIP3 OH2 6806 -2.686 -3.393 -2.736 + 166TIP3 H1 6807 -2.613 -3.455 -2.718 + 166TIP3 H2 6808 -2.640 -3.310 -2.754 + 167TIP3 OH2 6809 -2.531 -3.583 -2.615 + 167TIP3 H1 6810 -2.610 -3.637 -2.637 + 167TIP3 H2 6811 -2.461 -3.651 -2.616 + 168TIP3 OH2 6812 -2.767 -4.028 -4.341 + 168TIP3 H1 6813 -2.708 -4.042 -4.266 + 168TIP3 H2 6814 -2.855 -4.045 -4.306 + 169TIP3 OH2 6815 -2.769 -3.826 -3.835 + 169TIP3 H1 6816 -2.749 -3.922 -3.827 + 169TIP3 H2 6817 -2.685 -3.793 -3.872 + 170TIP3 OH2 6818 -2.737 -3.772 -3.292 + 170TIP3 H1 6819 -2.640 -3.767 -3.293 + 170TIP3 H2 6820 -2.752 -3.776 -3.196 + 171TIP3 OH2 6821 -2.723 -3.706 -3.007 + 171TIP3 H1 6822 -2.807 -3.664 -2.980 + 171TIP3 H2 6823 -2.668 -3.629 -3.028 + 172TIP3 OH2 6824 -4.282 -3.838 -2.627 + 172TIP3 H1 6825 -4.199 -3.880 -2.654 + 172TIP3 H2 6826 -4.346 -3.911 -2.626 + 173TIP3 OH2 6827 -2.508 -4.278 -2.429 + 173TIP3 H1 6828 -2.453 -4.354 -2.450 + 173TIP3 H2 6829 -2.503 -4.218 -2.507 + 174TIP3 OH2 6830 -2.734 -4.097 -3.822 + 174TIP3 H1 6831 -2.707 -4.147 -3.744 + 174TIP3 H2 6832 -2.795 -4.160 -3.865 + 175TIP3 OH2 6833 -4.194 -3.988 -3.337 + 175TIP3 H1 6834 -4.162 -4.080 -3.330 + 175TIP3 H2 6835 -4.114 -3.937 -3.314 + 176TIP3 OH2 6836 -4.334 -3.727 -3.245 + 176TIP3 H1 6837 -4.294 -3.777 -3.318 + 176TIP3 H2 6838 -4.316 -3.636 -3.272 + 177TIP3 OH2 6839 -2.527 -4.111 -2.645 + 177TIP3 H1 6840 -2.612 -4.065 -2.636 + 177TIP3 H2 6841 -2.537 -4.147 -2.735 + 178TIP3 OH2 6842 -2.515 -4.072 -4.175 + 178TIP3 H1 6843 -2.488 -4.146 -4.231 + 178TIP3 H2 6844 -2.434 -4.019 -4.171 + 179TIP3 OH2 6845 -4.315 -4.105 -3.887 + 179TIP3 H1 6846 -4.398 -4.074 -3.926 + 179TIP3 H2 6847 -4.253 -4.038 -3.924 + 180TIP3 OH2 6848 -2.772 -2.560 -3.678 + 180TIP3 H1 6849 -2.696 -2.565 -3.612 + 180TIP3 H2 6850 -2.843 -2.523 -3.618 + 181TIP3 OH2 6851 -4.292 -4.164 -3.053 + 181TIP3 H1 6852 -4.351 -4.224 -3.002 + 181TIP3 H2 6853 -4.329 -4.166 -3.142 + 182TIP3 OH2 6854 -4.117 -2.863 -2.589 + 182TIP3 H1 6855 -4.171 -2.924 -2.640 + 182TIP3 H2 6856 -4.132 -2.896 -2.498 + 183TIP3 OH2 6857 -3.803 -2.798 -2.998 + 183TIP3 H1 6858 -3.834 -2.714 -3.035 + 183TIP3 H2 6859 -3.707 -2.789 -3.016 + 184TIP3 OH2 6860 -3.350 -2.670 -2.700 + 184TIP3 H1 6861 -3.339 -2.685 -2.604 + 184TIP3 H2 6862 -3.269 -2.621 -2.723 + 185TIP3 OH2 6863 -3.118 -2.523 -2.776 + 185TIP3 H1 6864 -3.050 -2.593 -2.788 + 185TIP3 H2 6865 -3.091 -2.486 -2.690 + 186TIP3 OH2 6866 -2.665 -4.275 -2.854 + 186TIP3 H1 6867 -2.716 -4.215 -2.911 + 186TIP3 H2 6868 -2.641 -4.343 -2.919 + 187TIP3 OH2 6869 -4.070 -2.492 -2.975 + 187TIP3 H1 6870 -4.139 -2.442 -3.022 + 187TIP3 H2 6871 -4.100 -2.483 -2.884 + 188TIP3 OH2 6872 -3.820 -2.526 -3.111 + 188TIP3 H1 6873 -3.905 -2.506 -3.068 + 188TIP3 H2 6874 -3.816 -2.459 -3.181 + 189TIP3 OH2 6875 -3.353 -2.400 -3.183 + 189TIP3 H1 6876 -3.395 -2.350 -3.166 + 189TIP3 H2 6877 -3.303 -2.439 -3.109 + 190TIP3 OH2 6878 -3.109 -2.650 -3.052 + 190TIP3 H1 6879 -3.181 -2.629 -3.114 + 190TIP3 H2 6880 -3.047 -2.578 -3.066 + 191TIP3 OH2 6881 -2.859 -2.480 -3.046 + 191TIP3 H1 6882 -2.858 -2.385 -3.068 + 191TIP3 H2 6883 -2.826 -2.519 -3.129 + 192TIP3 OH2 6884 -4.125 -2.616 -3.276 + 192TIP3 H1 6885 -4.135 -2.661 -3.190 + 192TIP3 H2 6886 -4.049 -2.664 -3.313 + 193TIP3 OH2 6887 -3.907 -2.746 -3.431 + 193TIP3 H1 6888 -3.926 -2.836 -3.398 + 193TIP3 H2 6889 -3.819 -2.728 -3.390 + 194TIP3 OH2 6890 -3.643 -2.718 -3.340 + 194TIP3 H1 6891 -3.616 -2.810 -3.352 + 194TIP3 H2 6892 -3.623 -2.702 -3.247 + 195TIP3 OH2 6893 -3.301 -4.112 -3.412 + 195TIP3 H1 6894 -3.362 -4.183 -3.383 + 195TIP3 H2 6895 -3.239 -4.162 -3.468 + 196TIP3 OH2 6896 -2.771 -4.329 -3.365 + 196TIP3 H1 6897 -2.712 -4.290 -3.430 + 196TIP3 H2 6898 -2.859 -4.305 -3.398 + 197TIP3 OH2 6899 -2.578 -4.223 -3.584 + 197TIP3 H1 6900 -2.522 -4.247 -3.658 + 197TIP3 H2 6901 -2.557 -4.129 -3.570 + 198TIP3 OH2 6902 -4.076 -4.279 -3.668 + 198TIP3 H1 6903 -4.158 -4.313 -3.705 + 198TIP3 H2 6904 -4.025 -4.359 -3.651 + 199TIP3 OH2 6905 -4.198 -4.290 -4.075 + 199TIP3 H1 6906 -4.164 -4.223 -4.138 + 199TIP3 H2 6907 -4.251 -4.234 -4.015 + 200TIP3 OH2 6908 -3.613 -4.222 -3.650 + 200TIP3 H1 6909 -3.520 -4.233 -3.671 + 200TIP3 H2 6910 -3.633 -4.296 -3.592 + 201TIP3 OH2 6911 -3.061 -4.264 -3.516 + 201TIP3 H1 6912 -3.026 -4.262 -3.606 + 201TIP3 H2 6913 -3.072 -4.359 -3.499 + 202TIP3 OH2 6914 -2.953 -4.271 -3.915 + 202TIP3 H1 6915 -3.027 -4.215 -3.944 + 202TIP3 H2 6916 -2.990 -4.360 -3.920 + 203TIP3 OH2 6917 -4.179 -2.688 -3.987 + 203TIP3 H1 6918 -4.260 -2.707 -4.034 + 203TIP3 H2 6919 -4.186 -2.593 -3.971 + 204TIP3 OH2 6920 -4.012 -4.111 -4.224 + 204TIP3 H1 6921 -3.957 -4.160 -4.287 + 204TIP3 H2 6922 -3.944 -4.063 -4.174 + 205TIP3 OH2 6923 -3.494 -4.057 -3.985 + 205TIP3 H1 6924 -3.482 -4.142 -3.938 + 205TIP3 H2 6925 -3.470 -3.991 -3.917 + 206TIP3 OH2 6926 -3.298 -2.530 -4.133 + 206TIP3 H1 6927 -3.205 -2.507 -4.147 + 206TIP3 H2 6928 -3.311 -2.596 -4.203 + 207TIP3 OH2 6929 -2.617 -2.611 -3.899 + 207TIP3 H1 6930 -2.654 -2.692 -3.937 + 207TIP3 H2 6931 -2.651 -2.541 -3.960 + 208TIP3 OH2 6932 -4.111 -4.176 -2.733 + 208TIP3 H1 6933 -4.159 -4.245 -2.683 + 208TIP3 H2 6934 -4.027 -4.224 -2.747 + 209TIP3 OH2 6935 -3.809 -4.278 -2.473 + 209TIP3 H1 6936 -3.722 -4.303 -2.512 + 209TIP3 H2 6937 -3.827 -4.355 -2.418 + 210TIP3 OH2 6938 -3.961 -2.583 -4.238 + 210TIP3 H1 6939 -4.021 -2.564 -4.165 + 210TIP3 H2 6940 -3.928 -2.671 -4.218 + 211TIP3 OH2 6941 -2.692 -2.734 -2.643 + 211TIP3 H1 6942 -2.768 -2.753 -2.701 + 211TIP3 H2 6943 -2.711 -2.641 -2.620 + 212TIP3 OH2 6944 -1.273 -3.367 -3.629 + 212TIP3 H1 6945 -1.276 -3.270 -3.616 + 212TIP3 H2 6946 -1.352 -3.381 -3.684 + 213TIP3 OH2 6947 -1.388 -3.423 -3.320 + 213TIP3 H1 6948 -1.391 -3.478 -3.241 + 213TIP3 H2 6949 -1.417 -3.485 -3.388 + 214TIP3 OH2 6950 -2.141 -3.464 -3.153 + 214TIP3 H1 6951 -2.144 -3.539 -3.091 + 214TIP3 H2 6952 -2.072 -3.410 -3.114 + 215TIP3 OH2 6953 -1.019 -3.150 -3.488 + 215TIP3 H1 6954 -1.059 -3.220 -3.435 + 215TIP3 H2 6955 -0.995 -3.086 -3.420 + 216TIP3 OH2 6956 -2.076 -2.999 -3.304 + 216TIP3 H1 6957 -2.100 -3.091 -3.329 + 216TIP3 H2 6958 -1.983 -3.012 -3.280 + 217TIP3 OH2 6959 -2.376 -3.662 -3.763 + 217TIP3 H1 6960 -2.414 -3.574 -3.752 + 217TIP3 H2 6961 -2.448 -3.709 -3.807 + 218TIP3 OH2 6962 -2.297 -3.415 -3.580 + 218TIP3 H1 6963 -2.281 -3.497 -3.530 + 218TIP3 H2 6964 -2.213 -3.403 -3.625 + 219TIP3 OH2 6965 -1.314 -2.612 -3.431 + 219TIP3 H1 6966 -1.257 -2.684 -3.463 + 219TIP3 H2 6967 -1.343 -2.645 -3.346 + 220TIP3 OH2 6968 -1.541 -3.171 -3.264 + 220TIP3 H1 6969 -1.508 -3.243 -3.321 + 220TIP3 H2 6970 -1.460 -3.156 -3.211 + 221TIP3 OH2 6971 -0.687 -4.013 -3.209 + 221TIP3 H1 6972 -0.651 -3.977 -3.126 + 221TIP3 H2 6973 -0.617 -3.988 -3.271 + 222TIP3 OH2 6974 -1.211 -3.740 -3.212 + 222TIP3 H1 6975 -1.193 -3.835 -3.210 + 222TIP3 H2 6976 -1.221 -3.725 -3.307 + 223TIP3 OH2 6977 -1.917 -3.941 -3.502 + 223TIP3 H1 6978 -1.899 -3.856 -3.548 + 223TIP3 H2 6979 -1.949 -3.995 -3.577 + 224TIP3 OH2 6980 -1.128 -3.922 -3.671 + 224TIP3 H1 6981 -1.068 -3.967 -3.607 + 224TIP3 H2 6982 -1.063 -3.878 -3.728 + 225TIP3 OH2 6983 -2.244 -3.662 -3.455 + 225TIP3 H1 6984 -2.184 -3.711 -3.396 + 225TIP3 H2 6985 -2.236 -3.713 -3.537 + 226TIP3 OH2 6986 -1.706 -3.525 -3.509 + 226TIP3 H1 6987 -1.636 -3.581 -3.469 + 226TIP3 H2 6988 -1.757 -3.592 -3.558 + 227TIP3 OH2 6989 -0.591 -3.845 -2.942 + 227TIP3 H1 6990 -0.670 -3.798 -2.974 + 227TIP3 H2 6991 -0.627 -3.892 -2.866 + 228TIP3 OH2 6992 -2.034 -4.056 -3.087 + 228TIP3 H1 6993 -2.069 -4.001 -3.159 + 228TIP3 H2 6994 -2.101 -4.037 -3.018 + 229TIP3 OH2 6995 -1.283 -3.081 -3.751 + 229TIP3 H1 6996 -1.314 -3.102 -3.840 + 229TIP3 H2 6997 -1.330 -2.998 -3.732 + 230TIP3 OH2 6998 -1.740 -3.269 -3.076 + 230TIP3 H1 6999 -1.814 -3.211 -3.050 + 230TIP3 H2 7000 -1.679 -3.207 -3.120 + 231TIP3 OH2 7001 -0.938 -4.012 -3.468 + 231TIP3 H1 7002 -0.985 -4.062 -3.400 + 231TIP3 H2 7003 -0.887 -3.950 -3.413 + 232TIP3 OH2 7004 -2.074 -3.855 -3.293 + 232TIP3 H1 7005 -2.010 -3.795 -3.249 + 232TIP3 H2 7006 -2.017 -3.890 -3.365 + 233TIP3 OH2 7007 -1.942 -3.083 -3.005 + 233TIP3 H1 7008 -1.945 -2.990 -3.034 + 233TIP3 H2 7009 -2.028 -3.089 -2.960 + 234TIP3 OH2 7010 -2.311 -3.113 -3.917 + 234TIP3 H1 7011 -2.327 -3.072 -4.004 + 234TIP3 H2 7012 -2.296 -3.036 -3.858 + 235TIP3 OH2 7013 -0.963 -2.968 -3.240 + 235TIP3 H1 7014 -1.060 -2.957 -3.235 + 235TIP3 H2 7015 -0.938 -2.881 -3.275 + 236TIP3 OH2 7016 -0.923 -4.108 -3.065 + 236TIP3 H1 7017 -1.004 -4.078 -3.109 + 236TIP3 H2 7018 -0.857 -4.097 -3.136 + 237TIP3 OH2 7019 -1.612 4.381 -3.363 + 237TIP3 H1 7020 -1.615 4.286 -3.353 + 237TIP3 H2 7021 -1.700 4.412 -3.332 + 238TIP3 OH2 7022 -1.135 -2.774 -3.581 + 238TIP3 H1 7023 -1.087 -2.852 -3.614 + 238TIP3 H2 7024 -1.068 -2.704 -3.593 + 239TIP3 OH2 7025 -0.988 -2.989 -3.721 + 239TIP3 H1 7026 -1.045 -3.031 -3.787 + 239TIP3 H2 7027 -0.995 -3.051 -3.646 + 240TIP3 OH2 7028 -0.833 -3.105 -2.871 + 240TIP3 H1 7029 -0.848 -3.170 -2.942 + 240TIP3 H2 7030 -0.826 -3.021 -2.920 + 241TIP3 OH2 7031 -1.407 -3.418 -3.906 + 241TIP3 H1 7032 -1.473 -3.354 -3.938 + 241TIP3 H2 7033 -1.335 -3.406 -3.970 + 242TIP3 OH2 7034 -1.388 -3.593 -4.208 + 242TIP3 H1 7035 -1.321 -3.563 -4.145 + 242TIP3 H2 7036 -1.334 -3.654 -4.263 + 243TIP3 OH2 7037 -0.651 -3.480 -3.087 + 243TIP3 H1 7038 -0.729 -3.422 -3.071 + 243TIP3 H2 7039 -0.621 -3.447 -3.173 + 244TIP3 OH2 7040 -1.058 -3.414 -3.794 + 244TIP3 H1 7041 -1.128 -3.392 -3.729 + 244TIP3 H2 7042 -1.001 -3.472 -3.741 + 245TIP3 OH2 7043 -1.073 -3.561 -2.910 + 245TIP3 H1 7044 -1.070 -3.480 -2.857 + 245TIP3 H2 7045 -1.140 -3.533 -2.976 + 246TIP3 OH2 7046 -1.899 -3.337 -3.615 + 246TIP3 H1 7047 -1.930 -3.380 -3.698 + 246TIP3 H2 7048 -1.834 -3.402 -3.582 + 247TIP3 OH2 7049 -1.762 -2.996 -3.342 + 247TIP3 H1 7050 -1.774 -3.036 -3.430 + 247TIP3 H2 7051 -1.683 -3.043 -3.309 + 248TIP3 OH2 7052 -1.839 -3.457 -3.267 + 248TIP3 H1 7053 -1.782 -3.453 -3.346 + 248TIP3 H2 7054 -1.801 -3.389 -3.208 + 249TIP3 OH2 7055 -1.242 -2.906 -3.209 + 249TIP3 H1 7056 -1.243 -2.838 -3.139 + 249TIP3 H2 7057 -1.269 -2.987 -3.162 + 250TIP3 OH2 7058 -1.756 -3.024 -2.784 + 250TIP3 H1 7059 -1.807 -2.958 -2.734 + 250TIP3 H2 7060 -1.821 -3.051 -2.852 + 251TIP3 OH2 7061 -1.149 -3.470 -4.056 + 251TIP3 H1 7062 -1.109 -3.443 -3.971 + 251TIP3 H2 7063 -1.092 -3.424 -4.120 + 252TIP3 OH2 7064 -2.063 -3.384 -2.872 + 252TIP3 H1 7065 -2.058 -3.327 -2.793 + 252TIP3 H2 7066 -2.159 -3.398 -2.879 + 253TIP3 OH2 7067 -1.418 -2.810 -3.693 + 253TIP3 H1 7068 -1.369 -2.780 -3.616 + 253TIP3 H2 7069 -1.465 -2.730 -3.721 + 254TIP3 OH2 7070 -1.946 -2.806 -2.701 + 254TIP3 H1 7071 -1.958 -2.803 -2.798 + 254TIP3 H2 7072 -2.034 -2.833 -2.668 + 255TIP3 OH2 7073 -0.827 -4.339 -4.124 + 255TIP3 H1 7074 -0.878 -4.330 -4.042 + 255TIP3 H2 7075 -0.766 -4.265 -4.115 + 256TIP3 OH2 7076 -2.006 -3.462 -3.863 + 256TIP3 H1 7077 -2.030 -3.386 -3.919 + 256TIP3 H2 7078 -2.073 -3.527 -3.888 + 257TIP3 OH2 7079 -0.708 -2.885 -4.244 + 257TIP3 H1 7080 -0.684 -2.795 -4.217 + 257TIP3 H2 7081 -0.622 -2.931 -4.241 + 258TIP3 OH2 7082 -2.401 -3.196 -2.990 + 258TIP3 H1 7083 -2.445 -3.199 -3.077 + 258TIP3 H2 7084 -2.387 -3.291 -2.972 + 259TIP3 OH2 7085 -2.395 -2.904 -3.296 + 259TIP3 H1 7086 -2.303 -2.932 -3.292 + 259TIP3 H2 7087 -2.399 -2.844 -3.220 + 260TIP3 OH2 7088 -0.557 -2.842 -2.719 + 260TIP3 H1 7089 -0.568 -2.937 -2.737 + 260TIP3 H2 7090 -0.648 -2.818 -2.691 + 261TIP3 OH2 7091 -1.492 -2.919 -2.840 + 261TIP3 H1 7092 -1.485 -2.837 -2.787 + 261TIP3 H2 7093 -1.582 -2.950 -2.817 + 262TIP3 OH2 7094 -1.459 -2.539 -3.845 + 262TIP3 H1 7095 -1.465 -2.531 -3.942 + 262TIP3 H2 7096 -1.456 -2.447 -3.815 + 263TIP3 OH2 7097 -2.085 -2.623 -3.679 + 263TIP3 H1 7098 -2.067 -2.669 -3.594 + 263TIP3 H2 7099 -2.167 -2.667 -3.705 + 264TIP3 OH2 7100 -1.138 -2.562 -4.108 + 264TIP3 H1 7101 -1.101 -2.622 -4.177 + 264TIP3 H2 7102 -1.147 -2.624 -4.033 + 265TIP3 OH2 7103 -1.192 -2.659 -3.857 + 265TIP3 H1 7104 -1.285 -2.638 -3.838 + 265TIP3 H2 7105 -1.173 -2.725 -3.788 + 266TIP3 OH2 7106 -0.876 -3.707 -2.681 + 266TIP3 H1 7107 -0.930 -3.670 -2.752 + 266TIP3 H2 7108 -0.870 -3.801 -2.708 + 267TIP3 OH2 7109 -2.181 -3.041 -2.866 + 267TIP3 H1 7110 -2.155 -3.087 -2.784 + 267TIP3 H2 7111 -2.255 -3.096 -2.898 + 268TIP3 OH2 7112 -1.860 -4.219 -3.274 + 268TIP3 H1 7113 -1.943 -4.243 -3.319 + 268TIP3 H2 7114 -1.887 -4.136 -3.231 + 269TIP3 OH2 7115 -1.406 -4.260 -2.915 + 269TIP3 H1 7116 -1.385 -4.311 -2.836 + 269TIP3 H2 7117 -1.500 -4.278 -2.926 + 270TIP3 OH2 7118 -1.107 -3.862 -2.873 + 270TIP3 H1 7119 -1.166 -3.875 -2.797 + 270TIP3 H2 7120 -1.115 -3.767 -2.891 + 271TIP3 OH2 7121 -0.917 -3.391 -4.256 + 271TIP3 H1 7122 -0.978 -3.405 -4.330 + 271TIP3 H2 7123 -0.901 -3.296 -4.267 + 272TIP3 OH2 7124 -1.441 -3.999 -4.217 + 272TIP3 H1 7125 -1.496 -3.994 -4.136 + 272TIP3 H2 7126 -1.492 -4.066 -4.265 + 273TIP3 OH2 7127 -1.877 -3.716 -3.148 + 273TIP3 H1 7128 -1.935 -3.703 -3.071 + 273TIP3 H2 7129 -1.869 -3.624 -3.183 + 274TIP3 OH2 7130 -1.882 -3.708 -3.659 + 274TIP3 H1 7131 -1.977 -3.719 -3.675 + 274TIP3 H2 7132 -1.847 -3.727 -3.749 + 275TIP3 OH2 7133 -1.313 -3.653 -3.786 + 275TIP3 H1 7134 -1.355 -3.571 -3.818 + 275TIP3 H2 7135 -1.251 -3.673 -3.857 + 276TIP3 OH2 7136 -1.401 -3.632 -2.649 + 276TIP3 H1 7137 -1.453 -3.706 -2.611 + 276TIP3 H2 7138 -1.315 -3.644 -2.605 + 277TIP3 OH2 7139 -1.234 -3.711 -3.505 + 277TIP3 H1 7140 -1.263 -3.654 -3.579 + 277TIP3 H2 7141 -1.214 -3.793 -3.555 + 278TIP3 OH2 7142 -2.140 -3.697 -2.966 + 278TIP3 H1 7143 -2.113 -3.669 -2.877 + 278TIP3 H2 7144 -2.179 -3.784 -2.946 + 279TIP3 OH2 7145 -1.769 -3.959 -4.317 + 279TIP3 H1 7146 -1.799 -3.987 -4.228 + 279TIP3 H2 7147 -1.845 -3.905 -4.346 + 280TIP3 OH2 7148 -2.460 -3.956 -3.602 + 280TIP3 H1 7149 -2.403 -3.956 -3.523 + 280TIP3 H2 7150 -2.404 -3.994 -3.670 + 281TIP3 OH2 7151 -2.303 -3.911 -4.038 + 281TIP3 H1 7152 -2.246 -3.862 -4.100 + 281TIP3 H2 7153 -2.369 -3.842 -4.016 + 282TIP3 OH2 7154 -1.324 -3.543 -3.057 + 282TIP3 H1 7155 -1.282 -3.617 -3.108 + 282TIP3 H2 7156 -1.360 -3.591 -2.981 + 283TIP3 OH2 7157 -1.605 -3.941 -3.560 + 283TIP3 H1 7158 -1.698 -3.959 -3.539 + 283TIP3 H2 7159 -1.561 -3.973 -3.479 + 284TIP3 OH2 7160 -2.147 -3.828 -3.690 + 284TIP3 H1 7161 -2.229 -3.800 -3.735 + 284TIP3 H2 7162 -2.120 -3.909 -3.737 + 285TIP3 OH2 7163 -1.788 -3.785 -3.921 + 285TIP3 H1 7164 -1.691 -3.783 -3.917 + 285TIP3 H2 7165 -1.811 -3.729 -3.997 + 286TIP3 OH2 7166 -1.171 -4.032 -3.256 + 286TIP3 H1 7167 -1.234 -4.035 -3.181 + 286TIP3 H2 7168 -1.228 -4.064 -3.327 + 287TIP3 OH2 7169 -1.926 -3.676 -4.157 + 287TIP3 H1 7170 -1.992 -3.721 -4.213 + 287TIP3 H2 7171 -1.856 -3.653 -4.220 + 288TIP3 OH2 7172 -0.864 -2.456 -2.587 + 288TIP3 H1 7173 -0.846 -2.411 -2.672 + 288TIP3 H2 7174 -0.790 -2.426 -2.533 + 289TIP3 OH2 7175 -2.074 -3.194 -2.647 + 289TIP3 H1 7176 -2.007 -3.186 -2.576 + 289TIP3 H2 7177 -2.155 -3.197 -2.591 + 290TIP3 OH2 7178 -1.502 -3.693 -3.373 + 290TIP3 H1 7179 -1.432 -3.739 -3.422 + 290TIP3 H2 7180 -1.521 -3.756 -3.301 + 291TIP3 OH2 7181 -1.988 -4.066 -3.757 + 291TIP3 H1 7182 -2.034 -4.151 -3.743 + 291TIP3 H2 7183 -1.901 -4.095 -3.788 + 292TIP3 OH2 7184 -1.606 -3.848 -3.150 + 292TIP3 H1 7185 -1.683 -3.788 -3.148 + 292TIP3 H2 7186 -1.557 -3.822 -3.069 + 293TIP3 OH2 7187 -1.591 -3.212 -3.960 + 293TIP3 H1 7188 -1.669 -3.260 -3.994 + 293TIP3 H2 7189 -1.611 -3.205 -3.864 + 294TIP3 OH2 7190 -0.868 -3.296 -3.088 + 294TIP3 H1 7191 -0.821 -3.240 -3.153 + 294TIP3 H2 7192 -0.955 -3.307 -3.131 + 295TIP3 OH2 7193 -1.171 -3.929 -4.187 + 295TIP3 H1 7194 -1.268 -3.937 -4.188 + 295TIP3 H2 7195 -1.153 -3.856 -4.126 + 296TIP3 OH2 7196 -1.426 -3.208 -2.829 + 296TIP3 H1 7197 -1.458 -3.241 -2.743 + 296TIP3 H2 7198 -1.459 -3.116 -2.828 + 297TIP3 OH2 7199 -1.115 -3.749 -3.988 + 297TIP3 H1 7200 -1.029 -3.765 -3.945 + 297TIP3 H2 7201 -1.102 -3.661 -4.029 + 298TIP3 OH2 7202 -2.078 -3.270 -3.378 + 298TIP3 H1 7203 -2.022 -3.282 -3.457 + 298TIP3 H2 7204 -2.068 -3.356 -3.334 + 299TIP3 OH2 7205 -1.343 -3.076 -4.064 + 299TIP3 H1 7206 -1.374 -2.987 -4.038 + 299TIP3 H2 7207 -1.423 -3.128 -4.047 + 300TIP3 OH2 7208 -2.353 -3.443 -2.852 + 300TIP3 H1 7209 -2.336 -3.487 -2.766 + 300TIP3 H2 7210 -2.412 -3.506 -2.897 + 301TIP3 OH2 7211 -1.655 -3.491 -2.654 + 301TIP3 H1 7212 -1.690 -3.518 -2.741 + 301TIP3 H2 7213 -1.562 -3.520 -2.662 + 302TIP3 OH2 7214 -1.201 -2.948 -2.881 + 302TIP3 H1 7215 -1.298 -2.941 -2.888 + 302TIP3 H2 7216 -1.186 -2.924 -2.788 + 303TIP3 OH2 7217 -0.640 -3.735 -3.998 + 303TIP3 H1 7218 -0.704 -3.760 -4.068 + 303TIP3 H2 7219 -0.635 -3.640 -4.018 + 304TIP3 OH2 7220 -0.603 -3.140 -2.723 + 304TIP3 H1 7221 -0.696 -3.119 -2.743 + 304TIP3 H2 7222 -0.568 -3.158 -2.812 + 305TIP3 OH2 7223 -0.817 -2.882 -3.987 + 305TIP3 H1 7224 -0.852 -2.959 -3.941 + 305TIP3 H2 7225 -0.791 -2.917 -4.074 + 306TIP3 OH2 7226 -1.103 -3.351 -3.257 + 306TIP3 H1 7227 -1.197 -3.366 -3.280 + 306TIP3 H2 7228 -1.061 -3.423 -3.306 + 307TIP3 OH2 7229 -1.840 -2.942 -3.653 + 307TIP3 H1 7230 -1.799 -2.855 -3.665 + 307TIP3 H2 7231 -1.932 -2.924 -3.676 + 308TIP3 OH2 7232 -2.234 -3.451 -4.198 + 308TIP3 H1 7233 -2.178 -3.385 -4.154 + 308TIP3 H2 7234 -2.323 -3.427 -4.166 + 309TIP3 OH2 7235 -1.657 -3.173 -3.690 + 309TIP3 H1 7236 -1.687 -3.082 -3.676 + 309TIP3 H2 7237 -1.728 -3.223 -3.647 + 310TIP3 OH2 7238 -1.641 -2.747 -3.055 + 310TIP3 H1 7239 -1.585 -2.672 -3.082 + 310TIP3 H2 7240 -1.580 -2.796 -2.998 + 311TIP3 OH2 7241 -1.796 -2.653 -3.730 + 311TIP3 H1 7242 -1.892 -2.638 -3.726 + 311TIP3 H2 7243 -1.762 -2.564 -3.708 + 312TIP3 OH2 7244 -1.300 -3.172 -3.098 + 312TIP3 H1 7245 -1.330 -3.199 -3.009 + 312TIP3 H2 7246 -1.227 -3.234 -3.114 + 313TIP3 OH2 7247 -1.086 -3.033 -4.199 + 313TIP3 H1 7248 -1.036 -3.079 -4.128 + 313TIP3 H2 7249 -1.176 -3.051 -4.168 + 314TIP3 OH2 7250 -1.004 -2.716 -2.860 + 314TIP3 H1 7251 -1.081 -2.761 -2.899 + 314TIP3 H2 7252 -0.997 -2.635 -2.915 + 315TIP3 OH2 7253 -0.594 -2.593 -4.153 + 315TIP3 H1 7254 -0.525 -2.525 -4.139 + 315TIP3 H2 7255 -0.676 -2.541 -4.137 + 316TIP3 OH2 7256 -2.219 -3.961 -2.894 + 316TIP3 H1 7257 -2.310 -3.944 -2.925 + 316TIP3 H2 7258 -2.234 -4.047 -2.848 + 317TIP3 OH2 7259 -0.983 -3.185 -3.973 + 317TIP3 H1 7260 -1.014 -3.251 -3.908 + 317TIP3 H2 7261 -0.887 -3.187 -3.958 + 318TIP3 OH2 7262 -2.244 -2.803 -3.051 + 318TIP3 H1 7263 -2.215 -2.894 -3.033 + 318TIP3 H2 7264 -2.224 -2.762 -2.966 + 319TIP3 OH2 7265 -1.627 -2.951 -4.328 + 319TIP3 H1 7266 -1.597 -3.041 -4.351 + 319TIP3 H2 7267 -1.685 -2.970 -4.252 + 320TIP3 OH2 7268 -1.779 -2.986 -4.076 + 320TIP3 H1 7269 -1.726 -3.036 -4.013 + 320TIP3 H2 7270 -1.759 -2.893 -4.050 + 321TIP3 OH2 7271 -2.091 -3.248 -4.033 + 321TIP3 H1 7272 -2.167 -3.206 -3.988 + 321TIP3 H2 7273 -2.047 -3.170 -4.071 + 322TIP3 OH2 7274 -1.330 -4.008 -3.026 + 322TIP3 H1 7275 -1.267 -3.982 -2.957 + 322TIP3 H2 7276 -1.366 -4.092 -2.992 + 323TIP3 OH2 7277 -1.253 -4.049 -3.922 + 323TIP3 H1 7278 -1.232 -3.991 -3.997 + 323TIP3 H2 7279 -1.214 -4.000 -3.847 + 324TIP3 OH2 7280 -1.482 -2.826 -4.025 + 324TIP3 H1 7281 -1.563 -2.776 -4.005 + 324TIP3 H2 7282 -1.434 -2.762 -4.080 + 325TIP3 OH2 7283 -1.518 -3.849 -3.812 + 325TIP3 H1 7284 -1.442 -3.790 -3.798 + 325TIP3 H2 7285 -1.548 -3.866 -3.721 + 326TIP3 OH2 7286 -1.481 -3.759 -2.901 + 326TIP3 H1 7287 -1.475 -3.710 -2.817 + 326TIP3 H2 7288 -1.428 -3.837 -2.882 + 327TIP3 OH2 7289 -1.442 -4.171 -3.714 + 327TIP3 H1 7290 -1.475 -4.096 -3.662 + 327TIP3 H2 7291 -1.389 -4.126 -3.782 + 328TIP3 OH2 7292 -1.756 -2.709 -4.023 + 328TIP3 H1 7293 -1.765 -2.625 -4.074 + 328TIP3 H2 7294 -1.776 -2.679 -3.933 + 329TIP3 OH2 7295 -1.889 -4.043 -4.075 + 329TIP3 H1 7296 -1.894 -3.966 -4.015 + 329TIP3 H2 7297 -1.806 -4.084 -4.044 + 330TIP3 OH2 7298 -0.845 -3.962 -2.819 + 330TIP3 H1 7299 -0.942 -3.952 -2.827 + 330TIP3 H2 7300 -0.826 -3.992 -2.909 + 331TIP3 OH2 7301 -1.002 -3.574 -3.413 + 331TIP3 H1 7302 -1.085 -3.619 -3.437 + 331TIP3 H2 7303 -0.954 -3.645 -3.364 + 332TIP3 OH2 7304 -2.056 -2.950 -4.155 + 332TIP3 H1 7305 -1.971 -2.924 -4.115 + 332TIP3 H2 7306 -2.025 -2.995 -4.235 + 333TIP3 OH2 7307 -2.228 -3.734 -4.251 + 333TIP3 H1 7308 -2.214 -3.638 -4.238 + 333TIP3 H2 7309 -2.317 -3.734 -4.290 + 334TIP3 OH2 7310 -0.901 -2.690 -3.270 + 334TIP3 H1 7311 -0.920 -2.609 -3.320 + 334TIP3 H2 7312 -0.808 -2.673 -3.245 + 335TIP3 OH2 7313 -2.221 -4.242 -3.353 + 335TIP3 H1 7314 -2.180 -4.244 -3.441 + 335TIP3 H2 7315 -2.201 -4.332 -3.325 + 336TIP3 OH2 7316 -2.250 -2.883 -3.743 + 336TIP3 H1 7317 -2.331 -2.834 -3.727 + 336TIP3 H2 7318 -2.214 -2.837 -3.820 + 337TIP3 OH2 7319 -2.311 -2.598 -2.630 + 337TIP3 H1 7320 -2.253 -2.625 -2.556 + 337TIP3 H2 7321 -2.350 -2.684 -2.656 + 338TIP3 OH2 7322 -1.839 -2.689 -2.451 + 338TIP3 H1 7323 -1.774 -2.756 -2.428 + 338TIP3 H2 7324 -1.865 -2.718 -2.541 + 339TIP3 OH2 7325 -1.418 -2.754 -4.326 + 339TIP3 H1 7326 -1.502 -2.805 -4.332 + 339TIP3 H2 7327 -1.355 -2.821 -4.356 + 340TIP3 OH2 7328 -1.192 -2.867 -2.594 + 340TIP3 H1 7329 -1.235 -2.946 -2.556 + 340TIP3 H2 7330 -1.127 -2.844 -2.526 + 341TIP3 OH2 7331 -1.057 -2.757 -4.278 + 341TIP3 H1 7332 -1.057 -2.851 -4.253 + 341TIP3 H2 7333 -0.991 -2.751 -4.347 + 342TIP3 OH2 7334 -2.315 -3.235 -2.517 + 342TIP3 H1 7335 -2.307 -3.326 -2.550 + 342TIP3 H2 7336 -2.393 -3.204 -2.568 + 343TIP3 OH2 7337 -1.899 -3.204 -4.308 + 343TIP3 H1 7338 -1.854 -3.244 -4.232 + 343TIP3 H2 7339 -1.828 -3.179 -4.370 + 344TIP3 OH2 7340 -1.651 -3.215 -2.583 + 344TIP3 H1 7341 -1.684 -3.183 -2.669 + 344TIP3 H2 7342 -1.645 -3.312 -2.597 + 345TIP3 OH2 7343 -1.335 -3.081 4.296 + 345TIP3 H1 7344 -1.346 -3.064 4.389 + 345TIP3 H2 7345 -1.342 -3.177 4.290 + 346TIP3 OH2 7346 -1.116 -3.255 -2.844 + 346TIP3 H1 7347 -1.039 -3.198 -2.862 + 346TIP3 H2 7348 -1.188 -3.190 -2.845 + 347TIP3 OH2 7349 -2.229 -3.522 -2.600 + 347TIP3 H1 7350 -2.155 -3.586 -2.598 + 347TIP3 H2 7351 -2.234 -3.499 -2.506 + 348TIP3 OH2 7352 -1.784 -3.384 -4.093 + 348TIP3 H1 7353 -1.848 -3.426 -4.033 + 348TIP3 H2 7354 -1.753 -3.461 -4.145 + 349TIP3 OH2 7355 -1.865 -3.609 -2.857 + 349TIP3 H1 7356 -1.918 -3.530 -2.836 + 349TIP3 H2 7357 -1.799 -3.572 -2.919 + 350TIP3 OH2 7358 -1.663 -3.571 -4.275 + 350TIP3 H1 7359 -1.664 -3.598 -4.368 + 350TIP3 H2 7360 -1.567 -3.581 -4.254 + 351TIP3 OH2 7361 -1.333 -3.338 -2.501 + 351TIP3 H1 7362 -1.243 -3.358 -2.530 + 351TIP3 H2 7363 -1.359 -3.421 -2.459 + 352TIP3 OH2 7364 -1.805 -3.879 -2.746 + 352TIP3 H1 7365 -1.797 -3.944 -2.817 + 352TIP3 H2 7366 -1.826 -3.798 -2.795 + 353TIP3 OH2 7367 -1.767 -4.037 -3.003 + 353TIP3 H1 7368 -1.714 -3.982 -3.065 + 353TIP3 H2 7369 -1.858 -4.027 -3.037 + 354TIP3 OH2 7370 -1.617 -3.487 -2.957 + 354TIP3 H1 7371 -1.533 -3.495 -3.005 + 354TIP3 H2 7372 -1.648 -3.400 -2.987 + 355TIP3 OH2 7373 -1.159 -3.693 -2.481 + 355TIP3 H1 7374 -1.141 -3.786 -2.460 + 355TIP3 H2 7375 -1.069 -3.656 -2.482 + 356TIP3 OH2 7376 -1.061 -3.414 -2.629 + 356TIP3 H1 7377 -1.096 -3.354 -2.698 + 356TIP3 H2 7378 -0.972 -3.431 -2.667 + 357TIP3 OH2 7379 -1.983 -3.696 -2.563 + 357TIP3 H1 7380 -2.036 -3.777 -2.561 + 357TIP3 H2 7381 -1.903 -3.726 -2.607 + 358TIP3 OH2 7382 -1.718 -4.278 -2.882 + 358TIP3 H1 7383 -1.707 -4.187 -2.916 + 358TIP3 H2 7384 -1.811 -4.292 -2.903 + 359TIP3 OH2 7385 -1.571 -3.843 -2.586 + 359TIP3 H1 7386 -1.602 -3.871 -2.497 + 359TIP3 H2 7387 -1.652 -3.863 -2.637 + 360TIP3 OH2 7388 -1.312 -3.944 -2.687 + 360TIP3 H1 7389 -1.401 -3.931 -2.650 + 360TIP3 H2 7390 -1.275 -4.010 -2.625 + 361TIP3 OH2 7391 -1.138 -4.136 -2.518 + 361TIP3 H1 7392 -1.155 -4.224 -2.481 + 361TIP3 H2 7393 -1.154 -4.077 -2.443 + 362TIP3 OH2 7394 -2.106 -3.959 -2.575 + 362TIP3 H1 7395 -2.131 -4.021 -2.646 + 362TIP3 H2 7396 -2.148 -3.998 -2.497 + 363TIP3 OH2 7397 -1.608 -4.145 -2.476 + 363TIP3 H1 7398 -1.631 -4.228 -2.522 + 363TIP3 H2 7399 -1.694 -4.100 -2.469 + 364TIP3 OH2 7400 -1.707 -2.452 -4.167 + 364TIP3 H1 7401 -1.610 -2.448 -4.166 + 364TIP3 H2 7402 -1.732 -2.400 -4.246 + 365TIP3 OH2 7403 -2.316 -3.060 -4.194 + 365TIP3 H1 7404 -2.229 -3.015 -4.196 + 365TIP3 H2 7405 -2.316 -3.107 -4.279 + 366TIP3 OH2 7406 -2.425 -2.498 -3.716 + 366TIP3 H1 7407 -2.496 -2.535 -3.771 + 366TIP3 H2 7408 -2.413 -2.568 -3.649 + 367TIP3 OH2 7409 -2.385 -2.697 -3.520 + 367TIP3 H1 7410 -2.413 -2.786 -3.490 + 367TIP3 H2 7411 -2.349 -2.664 -3.436 + 368TIP3 OH2 7412 -0.629 -2.574 -3.219 + 368TIP3 H1 7413 -0.614 -2.573 -3.124 + 368TIP3 H2 7414 -0.545 -2.542 -3.252 + 369TIP3 OH2 7415 -0.640 -2.628 -2.932 + 369TIP3 H1 7416 -0.692 -2.703 -2.967 + 369TIP3 H2 7417 -0.585 -2.674 -2.867 + 370TIP3 OH2 7418 -0.839 -3.085 -2.502 + 370TIP3 H1 7419 -0.928 -3.078 -2.463 + 370TIP3 H2 7420 -0.795 -3.004 -2.471 + 371TIP3 OH2 7421 -0.697 -3.211 -3.927 + 371TIP3 H1 7422 -0.609 -3.170 -3.914 + 371TIP3 H2 7423 -0.703 -3.267 -3.848 + 372TIP3 OH2 7424 -0.627 -3.407 -3.702 + 372TIP3 H1 7425 -0.709 -3.454 -3.679 + 372TIP3 H2 7426 -0.577 -3.409 -3.619 + 373TIP3 OH2 7427 -0.673 -3.157 -3.233 + 373TIP3 H1 7428 -0.612 -3.197 -3.297 + 373TIP3 H2 7429 -0.672 -3.064 -3.260 + 374TIP3 OH2 7430 -0.811 -2.858 -3.009 + 374TIP3 H1 7431 -0.883 -2.816 -2.960 + 374TIP3 H2 7432 -0.858 -2.892 -3.088 + 375TIP3 OH2 7433 -0.624 -3.431 -4.113 + 375TIP3 H1 7434 -0.697 -3.408 -4.173 + 375TIP3 H2 7435 -0.640 -3.366 -4.043 + 376TIP3 OH2 7436 -0.804 -3.697 -4.215 + 376TIP3 H1 7437 -0.780 -3.625 -4.276 + 376TIP3 H2 7438 -0.771 -3.774 -4.261 + 377TIP3 OH2 7439 -0.851 -3.578 -3.651 + 377TIP3 H1 7440 -0.861 -3.672 -3.672 + 377TIP3 H2 7441 -0.894 -3.572 -3.563 + 378TIP3 OH2 7442 -2.376 -3.363 -3.280 + 378TIP3 H1 7443 -2.351 -3.359 -3.374 + 378TIP3 H2 7444 -2.290 -3.386 -3.239 + 379TIP3 OH2 7445 -0.800 -3.393 -2.738 + 379TIP3 H1 7446 -0.727 -3.455 -2.719 + 379TIP3 H2 7447 -0.753 -3.310 -2.753 + 380TIP3 OH2 7448 -0.644 -3.583 -2.614 + 380TIP3 H1 7449 -0.724 -3.636 -2.638 + 380TIP3 H2 7450 -0.575 -3.652 -2.616 + 381TIP3 OH2 7451 -0.886 -4.020 -4.340 + 381TIP3 H1 7452 -0.827 -4.045 -4.267 + 381TIP3 H2 7453 -0.974 -4.048 -4.310 + 382TIP3 OH2 7454 -0.882 -3.823 -3.833 + 382TIP3 H1 7455 -0.864 -3.920 -3.825 + 382TIP3 H2 7456 -0.797 -3.793 -3.871 + 383TIP3 OH2 7457 -0.851 -3.770 -3.292 + 383TIP3 H1 7458 -0.753 -3.772 -3.292 + 383TIP3 H2 7459 -0.867 -3.777 -3.196 + 384TIP3 OH2 7460 -0.836 -3.704 -3.007 + 384TIP3 H1 7461 -0.921 -3.665 -2.980 + 384TIP3 H2 7462 -0.784 -3.626 -3.028 + 385TIP3 OH2 7463 -2.392 -3.836 -2.629 + 385TIP3 H1 7464 -2.299 -3.858 -2.643 + 385TIP3 H2 7465 -2.434 -3.923 -2.630 + 386TIP3 OH2 7466 -0.619 -4.275 -2.428 + 386TIP3 H1 7467 -0.573 -4.356 -2.451 + 386TIP3 H2 7468 -0.618 -4.218 -2.508 + 387TIP3 OH2 7469 -0.850 -4.095 -3.822 + 387TIP3 H1 7470 -0.821 -4.148 -3.746 + 387TIP3 H2 7471 -0.910 -4.157 -3.866 + 388TIP3 OH2 7472 -2.316 -3.990 -3.360 + 388TIP3 H1 7473 -2.285 -4.082 -3.350 + 388TIP3 H2 7474 -2.241 -3.940 -3.322 + 389TIP3 OH2 7475 -2.456 -3.727 -3.258 + 389TIP3 H1 7476 -2.395 -3.733 -3.333 + 389TIP3 H2 7477 -2.417 -3.654 -3.208 + 390TIP3 OH2 7478 -0.642 -4.111 -2.645 + 390TIP3 H1 7479 -0.727 -4.065 -2.638 + 390TIP3 H2 7480 -0.652 -4.148 -2.735 + 391TIP3 OH2 7481 -0.631 -4.073 -4.174 + 391TIP3 H1 7482 -0.605 -4.145 -4.233 + 391TIP3 H2 7483 -0.548 -4.022 -4.166 + 392TIP3 OH2 7484 -2.400 -4.101 -3.853 + 392TIP3 H1 7485 -2.495 -4.095 -3.872 + 392TIP3 H2 7486 -2.362 -4.033 -3.912 + 393TIP3 OH2 7487 -0.943 -2.572 -3.641 + 393TIP3 H1 7488 -0.895 -2.595 -3.722 + 393TIP3 H2 7489 -0.874 -2.530 -3.587 + 394TIP3 OH2 7490 -2.424 -4.127 -3.000 + 394TIP3 H1 7491 -2.425 -4.220 -2.972 + 394TIP3 H2 7492 -2.443 -4.136 -3.095 + 395TIP3 OH2 7493 -2.201 -2.895 -2.568 + 395TIP3 H1 7494 -2.275 -2.898 -2.630 + 395TIP3 H2 7495 -2.245 -2.903 -2.482 + 396TIP3 OH2 7496 -1.917 -2.799 -3.000 + 396TIP3 H1 7497 -1.948 -2.713 -3.034 + 396TIP3 H2 7498 -1.821 -2.789 -3.017 + 397TIP3 OH2 7499 -1.466 -2.668 -2.699 + 397TIP3 H1 7500 -1.453 -2.684 -2.604 + 397TIP3 H2 7501 -1.383 -2.623 -2.723 + 398TIP3 OH2 7502 -1.236 -2.521 -2.774 + 398TIP3 H1 7503 -1.169 -2.587 -2.796 + 398TIP3 H2 7504 -1.207 -2.492 -2.685 + 399TIP3 OH2 7505 -0.778 -4.275 -2.854 + 399TIP3 H1 7506 -0.831 -4.216 -2.911 + 399TIP3 H2 7507 -0.757 -4.344 -2.918 + 400TIP3 OH2 7508 -2.180 -2.503 -2.967 + 400TIP3 H1 7509 -2.240 -2.439 -3.010 + 400TIP3 H2 7510 -2.211 -2.499 -2.876 + 401TIP3 OH2 7511 -1.930 -2.525 -3.111 + 401TIP3 H1 7512 -2.016 -2.507 -3.067 + 401TIP3 H2 7513 -1.927 -2.456 -3.179 + 402TIP3 OH2 7514 -1.455 -2.526 -3.155 + 402TIP3 H1 7515 -1.494 -2.481 -3.233 + 402TIP3 H2 7516 -1.448 -2.451 -3.092 + 403TIP3 OH2 7517 -1.222 -2.654 -3.063 + 403TIP3 H1 7518 -1.307 -2.618 -3.096 + 403TIP3 H2 7519 -1.167 -2.575 -3.065 + 404TIP3 OH2 7520 -0.968 -2.481 -3.044 + 404TIP3 H1 7521 -0.974 -2.386 -3.066 + 404TIP3 H2 7522 -0.942 -2.517 -3.131 + 405TIP3 OH2 7523 -2.222 -2.623 -3.272 + 405TIP3 H1 7524 -2.224 -2.672 -3.187 + 405TIP3 H2 7525 -2.146 -2.667 -3.316 + 406TIP3 OH2 7526 -2.020 -2.747 -3.427 + 406TIP3 H1 7527 -2.036 -2.840 -3.402 + 406TIP3 H2 7528 -1.929 -2.733 -3.396 + 407TIP3 OH2 7529 -1.743 -2.701 -3.339 + 407TIP3 H1 7530 -1.725 -2.794 -3.362 + 407TIP3 H2 7531 -1.737 -2.705 -3.243 + 408TIP3 OH2 7532 -1.415 -4.112 -3.412 + 408TIP3 H1 7533 -1.477 -4.182 -3.383 + 408TIP3 H2 7534 -1.354 -4.162 -3.469 + 409TIP3 OH2 7535 -0.885 -4.327 -3.363 + 409TIP3 H1 7536 -0.826 -4.290 -3.431 + 409TIP3 H2 7537 -0.973 -4.307 -3.398 + 410TIP3 OH2 7538 -0.691 -4.224 -3.583 + 410TIP3 H1 7539 -0.637 -4.248 -3.659 + 410TIP3 H2 7540 -0.672 -4.129 -3.572 + 411TIP3 OH2 7541 -2.179 -4.282 -3.678 + 411TIP3 H1 7542 -2.270 -4.306 -3.699 + 411TIP3 H2 7543 -2.143 -4.364 -3.642 + 412TIP3 OH2 7544 -2.318 -4.282 -4.068 + 412TIP3 H1 7545 -2.266 -4.231 -4.134 + 412TIP3 H2 7546 -2.352 -4.211 -4.011 + 413TIP3 OH2 7547 -1.729 -4.226 -3.652 + 413TIP3 H1 7548 -1.635 -4.235 -3.672 + 413TIP3 H2 7549 -1.743 -4.293 -3.584 + 414TIP3 OH2 7550 -1.172 -4.264 -3.516 + 414TIP3 H1 7551 -1.141 -4.263 -3.607 + 414TIP3 H2 7552 -1.188 -4.358 -3.499 + 415TIP3 OH2 7553 -1.067 -4.270 -3.915 + 415TIP3 H1 7554 -1.141 -4.215 -3.946 + 415TIP3 H2 7555 -1.104 -4.360 -3.919 + 416TIP3 OH2 7556 -2.295 -2.699 -3.960 + 416TIP3 H1 7557 -2.361 -2.698 -4.031 + 416TIP3 H2 7558 -2.282 -2.605 -3.946 + 417TIP3 OH2 7559 -2.128 -4.125 -4.223 + 417TIP3 H1 7560 -2.066 -4.163 -4.286 + 417TIP3 H2 7561 -2.070 -4.063 -4.176 + 418TIP3 OH2 7562 -1.607 -4.057 -3.985 + 418TIP3 H1 7563 -1.597 -4.142 -3.937 + 418TIP3 H2 7564 -1.585 -3.991 -3.917 + 419TIP3 OH2 7565 -1.414 -2.530 -4.147 + 419TIP3 H1 7566 -1.317 -2.518 -4.145 + 419TIP3 H2 7567 -1.422 -2.593 -4.221 + 420TIP3 OH2 7568 -0.749 -2.614 -3.880 + 420TIP3 H1 7569 -0.778 -2.697 -3.924 + 420TIP3 H2 7570 -0.771 -2.547 -3.948 + 421TIP3 OH2 7571 -2.216 -4.178 -2.732 + 421TIP3 H1 7572 -2.262 -4.257 -2.699 + 421TIP3 H2 7573 -2.128 -4.217 -2.744 + 422TIP3 OH2 7574 -1.923 -4.279 -2.467 + 422TIP3 H1 7575 -1.836 -4.305 -2.505 + 422TIP3 H2 7576 -1.946 -4.357 -2.416 + 423TIP3 OH2 7577 -2.050 -2.563 -4.195 + 423TIP3 H1 7578 -2.146 -2.565 -4.182 + 423TIP3 H2 7579 -2.033 -2.647 -4.239 + 424TIP3 OH2 7580 -0.809 -2.734 -2.641 + 424TIP3 H1 7581 -0.883 -2.754 -2.702 + 424TIP3 H2 7582 -0.827 -2.641 -2.620 + 425TIP3 OH2 7583 0.614 -3.366 -3.629 + 425TIP3 H1 7584 0.611 -3.270 -3.617 + 425TIP3 H2 7585 0.535 -3.381 -3.683 + 426TIP3 OH2 7586 0.496 -3.421 -3.320 + 426TIP3 H1 7587 0.497 -3.475 -3.240 + 426TIP3 H2 7588 0.462 -3.487 -3.384 + 427TIP3 OH2 7589 -0.249 -3.452 -3.171 + 427TIP3 H1 7590 -0.261 -3.526 -3.108 + 427TIP3 H2 7591 -0.188 -3.397 -3.119 + 428TIP3 OH2 7592 0.864 -3.148 -3.488 + 428TIP3 H1 7593 0.827 -3.220 -3.435 + 428TIP3 H2 7594 0.894 -3.087 -3.418 + 429TIP3 OH2 7595 -0.185 -3.014 -3.318 + 429TIP3 H1 7596 -0.213 -3.106 -3.323 + 429TIP3 H2 7597 -0.094 -3.023 -3.284 + 430TIP3 OH2 7598 -0.498 -3.658 -3.741 + 430TIP3 H1 7599 -0.535 -3.570 -3.756 + 430TIP3 H2 7600 -0.554 -3.713 -3.797 + 431TIP3 OH2 7601 0.569 -2.613 -3.431 + 431TIP3 H1 7602 0.628 -2.684 -3.463 + 431TIP3 H2 7603 0.544 -2.646 -3.344 + 432TIP3 OH2 7604 0.345 -3.171 -3.263 + 432TIP3 H1 7605 0.377 -3.243 -3.319 + 432TIP3 H2 7606 0.426 -3.155 -3.211 + 433TIP3 OH2 7607 1.202 -4.017 -3.207 + 433TIP3 H1 7608 1.234 -3.972 -3.127 + 433TIP3 H2 7609 1.267 -3.986 -3.273 + 434TIP3 OH2 7610 0.675 -3.739 -3.212 + 434TIP3 H1 7611 0.692 -3.835 -3.210 + 434TIP3 H2 7612 0.660 -3.724 -3.306 + 435TIP3 OH2 7613 0.757 -3.922 -3.672 + 435TIP3 H1 7614 0.815 -3.968 -3.607 + 435TIP3 H2 7615 0.823 -3.878 -3.727 + 436TIP3 OH2 7616 -0.347 -3.615 -3.457 + 436TIP3 H1 7617 -0.293 -3.684 -3.415 + 436TIP3 H2 7618 -0.361 -3.656 -3.545 + 437TIP3 OH2 7619 1.295 -3.848 -2.941 + 437TIP3 H1 7620 1.219 -3.797 -2.975 + 437TIP3 H2 7621 1.256 -3.891 -2.864 + 438TIP3 OH2 7622 -0.148 -4.049 -3.096 + 438TIP3 H1 7623 -0.177 -3.991 -3.169 + 438TIP3 H2 7624 -0.216 -4.028 -3.028 + 439TIP3 OH2 7625 0.599 -3.083 -3.749 + 439TIP3 H1 7626 0.571 -3.104 -3.838 + 439TIP3 H2 7627 0.557 -2.997 -3.733 + 440TIP3 OH2 7628 0.145 -3.270 -3.073 + 440TIP3 H1 7629 0.071 -3.210 -3.054 + 440TIP3 H2 7630 0.208 -3.212 -3.120 + 441TIP3 OH2 7631 0.952 -4.011 -3.469 + 441TIP3 H1 7632 0.904 -4.067 -3.407 + 441TIP3 H2 7633 0.997 -3.949 -3.410 + 442TIP3 OH2 7634 -0.160 -3.872 -3.324 + 442TIP3 H1 7635 -0.101 -3.806 -3.282 + 442TIP3 H2 7636 -0.113 -3.879 -3.409 + 443TIP3 OH2 7637 -0.062 -3.083 -3.016 + 443TIP3 H1 7638 -0.060 -2.987 -3.034 + 443TIP3 H2 7639 -0.143 -3.089 -2.962 + 444TIP3 OH2 7640 -0.427 -3.113 -3.914 + 444TIP3 H1 7641 -0.443 -3.076 -4.003 + 444TIP3 H2 7642 -0.411 -3.035 -3.858 + 445TIP3 OH2 7643 0.920 -2.968 -3.240 + 445TIP3 H1 7644 0.823 -2.955 -3.237 + 445TIP3 H2 7645 0.948 -2.882 -3.275 + 446TIP3 OH2 7646 0.963 -4.109 -3.065 + 446TIP3 H1 7647 0.882 -4.079 -3.110 + 446TIP3 H2 7648 1.028 -4.099 -3.137 + 447TIP3 OH2 7649 0.276 4.370 -3.328 + 447TIP3 H1 7650 0.272 4.286 -3.375 + 447TIP3 H2 7651 0.186 4.407 -3.333 + 448TIP3 OH2 7652 0.749 -2.773 -3.586 + 448TIP3 H1 7653 0.798 -2.853 -3.613 + 448TIP3 H2 7654 0.819 -2.705 -3.590 + 449TIP3 OH2 7655 0.895 -2.986 -3.719 + 449TIP3 H1 7656 0.845 -3.033 -3.787 + 449TIP3 H2 7657 0.891 -3.050 -3.645 + 450TIP3 OH2 7658 1.050 -3.105 -2.871 + 450TIP3 H1 7659 1.039 -3.169 -2.943 + 450TIP3 H2 7660 1.062 -3.021 -2.920 + 451TIP3 OH2 7661 0.480 -3.415 -3.906 + 451TIP3 H1 7662 0.413 -3.355 -3.944 + 451TIP3 H2 7663 0.553 -3.408 -3.968 + 452TIP3 OH2 7664 0.494 -3.591 -4.207 + 452TIP3 H1 7665 0.561 -3.562 -4.143 + 452TIP3 H2 7666 0.549 -3.652 -4.262 + 453TIP3 OH2 7667 1.226 -3.488 -3.077 + 453TIP3 H1 7668 1.153 -3.423 -3.068 + 453TIP3 H2 7669 1.273 -3.453 -3.155 + 454TIP3 OH2 7670 0.827 -3.415 -3.795 + 454TIP3 H1 7671 0.758 -3.394 -3.728 + 454TIP3 H2 7672 0.887 -3.472 -3.742 + 455TIP3 OH2 7673 0.812 -3.562 -2.910 + 455TIP3 H1 7674 0.816 -3.481 -2.857 + 455TIP3 H2 7675 0.746 -3.533 -2.976 + 456TIP3 OH2 7676 0.120 -3.001 -3.342 + 456TIP3 H1 7677 0.121 -3.036 -3.431 + 456TIP3 H2 7678 0.200 -3.043 -3.304 + 457TIP3 OH2 7679 0.028 -3.395 -3.314 + 457TIP3 H1 7680 0.081 -3.462 -3.361 + 457TIP3 H2 7681 0.078 -3.385 -3.230 + 458TIP3 OH2 7682 0.638 -2.904 -3.210 + 458TIP3 H1 7683 0.642 -2.838 -3.139 + 458TIP3 H2 7684 0.617 -2.987 -3.162 + 459TIP3 OH2 7685 0.130 -3.024 -2.783 + 459TIP3 H1 7686 0.080 -2.957 -2.733 + 459TIP3 H2 7687 0.065 -3.050 -2.852 + 460TIP3 OH2 7688 0.735 -3.467 -4.057 + 460TIP3 H1 7689 0.776 -3.443 -3.971 + 460TIP3 H2 7690 0.797 -3.425 -4.120 + 461TIP3 OH2 7691 -0.182 -3.378 -2.880 + 461TIP3 H1 7692 -0.172 -3.327 -2.797 + 461TIP3 H2 7693 -0.276 -3.400 -2.878 + 462TIP3 OH2 7694 0.461 -2.811 -3.692 + 462TIP3 H1 7695 0.517 -2.784 -3.618 + 462TIP3 H2 7696 0.421 -2.727 -3.719 + 463TIP3 OH2 7697 -0.060 -2.807 -2.702 + 463TIP3 H1 7698 -0.072 -2.802 -2.799 + 463TIP3 H2 7699 -0.148 -2.834 -2.670 + 464TIP3 OH2 7700 1.057 -4.338 -4.126 + 464TIP3 H1 7701 0.996 -4.330 -4.050 + 464TIP3 H2 7702 1.119 -4.267 -4.107 + 465TIP3 OH2 7703 -0.129 -3.432 -3.812 + 465TIP3 H1 7704 -0.135 -3.386 -3.897 + 465TIP3 H2 7705 -0.149 -3.524 -3.834 + 466TIP3 OH2 7706 1.183 -2.876 -4.253 + 466TIP3 H1 7707 1.207 -2.792 -4.210 + 466TIP3 H2 7708 1.260 -2.933 -4.235 + 467TIP3 OH2 7709 -0.510 -3.197 -2.994 + 467TIP3 H1 7710 -0.565 -3.196 -3.076 + 467TIP3 H2 7711 -0.504 -3.292 -2.974 + 468TIP3 OH2 7712 -0.510 -2.904 -3.298 + 468TIP3 H1 7713 -0.417 -2.929 -3.289 + 468TIP3 H2 7714 -0.519 -2.842 -3.224 + 469TIP3 OH2 7715 1.329 -2.842 -2.719 + 469TIP3 H1 7716 1.317 -2.937 -2.736 + 469TIP3 H2 7717 1.238 -2.817 -2.690 + 470TIP3 OH2 7718 0.393 -2.919 -2.840 + 470TIP3 H1 7719 0.402 -2.837 -2.787 + 470TIP3 H2 7720 0.304 -2.949 -2.815 + 471TIP3 OH2 7721 0.425 -2.540 -3.847 + 471TIP3 H1 7722 0.423 -2.527 -3.944 + 471TIP3 H2 7723 0.428 -2.449 -3.813 + 472TIP3 OH2 7724 -0.198 -2.628 -3.681 + 472TIP3 H1 7725 -0.181 -2.670 -3.594 + 472TIP3 H2 7726 -0.285 -2.663 -3.702 + 473TIP3 OH2 7727 0.730 -2.566 -4.102 + 473TIP3 H1 7728 0.780 -2.601 -4.177 + 473TIP3 H2 7729 0.748 -2.630 -4.030 + 474TIP3 OH2 7730 0.697 -2.673 -3.849 + 474TIP3 H1 7731 0.607 -2.642 -3.832 + 474TIP3 H2 7732 0.714 -2.727 -3.770 + 475TIP3 OH2 7733 1.009 -3.708 -2.680 + 475TIP3 H1 7734 0.956 -3.669 -2.751 + 475TIP3 H2 7735 1.015 -3.801 -2.709 + 476TIP3 OH2 7736 -0.296 -3.040 -2.865 + 476TIP3 H1 7737 -0.269 -3.088 -2.784 + 476TIP3 H2 7738 -0.368 -3.097 -2.900 + 477TIP3 OH2 7739 0.022 -4.216 -3.277 + 477TIP3 H1 7740 -0.061 -4.244 -3.319 + 477TIP3 H2 7741 -0.007 -4.137 -3.229 + 478TIP3 OH2 7742 0.483 -4.260 -2.915 + 478TIP3 H1 7743 0.498 -4.309 -2.833 + 478TIP3 H2 7744 0.389 -4.277 -2.929 + 479TIP3 OH2 7745 0.779 -3.863 -2.873 + 479TIP3 H1 7746 0.719 -3.875 -2.797 + 479TIP3 H2 7747 0.772 -3.768 -2.892 + 480TIP3 OH2 7748 0.957 -3.386 -4.253 + 480TIP3 H1 7749 0.912 -3.403 -4.337 + 480TIP3 H2 7750 0.987 -3.295 -4.270 + 481TIP3 OH2 7751 0.442 -3.997 -4.213 + 481TIP3 H1 7752 0.387 -3.995 -4.132 + 481TIP3 H2 7753 0.394 -4.065 -4.262 + 482TIP3 OH2 7754 0.005 -3.718 -3.146 + 482TIP3 H1 7755 -0.060 -3.703 -3.076 + 482TIP3 H2 7756 0.003 -3.636 -3.197 + 483TIP3 OH2 7757 0.570 -3.654 -3.785 + 483TIP3 H1 7758 0.528 -3.572 -3.818 + 483TIP3 H2 7759 0.632 -3.674 -3.856 + 484TIP3 OH2 7760 0.483 -3.632 -2.649 + 484TIP3 H1 7761 0.433 -3.707 -2.611 + 484TIP3 H2 7762 0.570 -3.643 -2.606 + 485TIP3 OH2 7763 0.651 -3.711 -3.504 + 485TIP3 H1 7764 0.621 -3.654 -3.578 + 485TIP3 H2 7765 0.669 -3.793 -3.554 + 486TIP3 OH2 7766 -0.259 -3.691 -2.972 + 486TIP3 H1 7767 -0.221 -3.667 -2.887 + 486TIP3 H2 7768 -0.296 -3.779 -2.951 + 487TIP3 OH2 7769 0.117 -3.958 -4.312 + 487TIP3 H1 7770 0.089 -3.984 -4.223 + 487TIP3 H2 7771 0.040 -3.908 -4.344 + 488TIP3 OH2 7772 -0.566 -3.950 -3.601 + 488TIP3 H1 7773 -0.512 -3.962 -3.521 + 488TIP3 H2 7774 -0.517 -3.997 -3.670 + 489TIP3 OH2 7775 -0.424 -3.917 -4.047 + 489TIP3 H1 7776 -0.354 -3.868 -4.093 + 489TIP3 H2 7777 -0.481 -3.845 -4.014 + 490TIP3 OH2 7778 0.560 -3.543 -3.057 + 490TIP3 H1 7779 0.603 -3.615 -3.110 + 490TIP3 H2 7780 0.527 -3.592 -2.981 + 491TIP3 OH2 7781 0.255 -3.967 -3.564 + 491TIP3 H1 7782 0.169 -3.925 -3.546 + 491TIP3 H2 7783 0.293 -3.975 -3.476 + 492TIP3 OH2 7784 -0.241 -3.799 -3.736 + 492TIP3 H1 7785 -0.336 -3.808 -3.724 + 492TIP3 H2 7786 -0.204 -3.889 -3.728 + 493TIP3 OH2 7787 0.087 -3.802 -3.933 + 493TIP3 H1 7788 0.168 -3.781 -3.884 + 493TIP3 H2 7789 0.067 -3.722 -3.982 + 494TIP3 OH2 7790 0.715 -4.031 -3.254 + 494TIP3 H1 7791 0.650 -4.035 -3.182 + 494TIP3 H2 7792 0.662 -4.065 -3.327 + 495TIP3 OH2 7793 -0.050 -3.663 -4.166 + 495TIP3 H1 7794 -0.099 -3.731 -4.215 + 495TIP3 H2 7795 0.035 -3.660 -4.212 + 496TIP3 OH2 7796 1.018 -2.454 -2.589 + 496TIP3 H1 7797 1.043 -2.409 -2.672 + 496TIP3 H2 7798 1.091 -2.426 -2.530 + 497TIP3 OH2 7799 -0.189 -3.194 -2.648 + 497TIP3 H1 7800 -0.121 -3.187 -2.577 + 497TIP3 H2 7801 -0.269 -3.196 -2.592 + 498TIP3 OH2 7802 0.388 -3.677 -3.374 + 498TIP3 H1 7803 0.445 -3.728 -3.431 + 498TIP3 H2 7804 0.354 -3.743 -3.311 + 499TIP3 OH2 7805 -0.100 -4.056 -3.730 + 499TIP3 H1 7806 -0.139 -4.144 -3.730 + 499TIP3 H2 7807 -0.018 -4.068 -3.779 + 500TIP3 OH2 7808 0.279 -3.845 -3.156 + 500TIP3 H1 7809 0.202 -3.785 -3.152 + 500TIP3 H2 7810 0.329 -3.820 -3.076 + 501TIP3 OH2 7811 0.289 -3.209 -3.957 + 501TIP3 H1 7812 0.215 -3.261 -3.992 + 501TIP3 H2 7813 0.273 -3.212 -3.860 + 502TIP3 OH2 7814 1.016 -3.293 -3.087 + 502TIP3 H1 7815 1.065 -3.239 -3.152 + 502TIP3 H2 7816 0.930 -3.305 -3.132 + 503TIP3 OH2 7817 0.711 -3.928 -4.193 + 503TIP3 H1 7818 0.614 -3.938 -4.186 + 503TIP3 H2 7819 0.733 -3.859 -4.127 + 504TIP3 OH2 7820 0.454 -3.210 -2.830 + 504TIP3 H1 7821 0.431 -3.241 -2.741 + 504TIP3 H2 7822 0.428 -3.116 -2.827 + 505TIP3 OH2 7823 0.771 -3.750 -3.990 + 505TIP3 H1 7824 0.855 -3.766 -3.944 + 505TIP3 H2 7825 0.785 -3.661 -4.029 + 506TIP3 OH2 7826 0.538 -3.076 -4.070 + 506TIP3 H1 7827 0.510 -2.987 -4.038 + 506TIP3 H2 7828 0.462 -3.129 -4.041 + 507TIP3 OH2 7829 -0.469 -3.443 -2.850 + 507TIP3 H1 7830 -0.451 -3.487 -2.765 + 507TIP3 H2 7831 -0.525 -3.507 -2.896 + 508TIP3 OH2 7832 0.230 -3.493 -2.657 + 508TIP3 H1 7833 0.202 -3.516 -2.747 + 508TIP3 H2 7834 0.323 -3.521 -2.659 + 509TIP3 OH2 7835 0.684 -2.951 -2.882 + 509TIP3 H1 7836 0.587 -2.941 -2.887 + 509TIP3 H2 7837 0.701 -2.924 -2.790 + 510TIP3 OH2 7838 1.243 -3.738 -4.002 + 510TIP3 H1 7839 1.177 -3.756 -4.072 + 510TIP3 H2 7840 1.254 -3.643 -4.017 + 511TIP3 OH2 7841 1.282 -3.141 -2.724 + 511TIP3 H1 7842 1.188 -3.119 -2.742 + 511TIP3 H2 7843 1.315 -3.158 -2.814 + 512TIP3 OH2 7844 1.068 -2.881 -3.990 + 512TIP3 H1 7845 1.036 -2.957 -3.940 + 512TIP3 H2 7846 1.094 -2.921 -4.075 + 513TIP3 OH2 7847 0.781 -3.350 -3.257 + 513TIP3 H1 7848 0.688 -3.366 -3.281 + 513TIP3 H2 7849 0.825 -3.423 -3.305 + 514TIP3 OH2 7850 0.042 -2.947 -3.654 + 514TIP3 H1 7851 0.092 -2.864 -3.663 + 514TIP3 H2 7852 -0.047 -2.917 -3.677 + 515TIP3 OH2 7853 -0.363 -3.407 -4.243 + 515TIP3 H1 7854 -0.304 -3.379 -4.170 + 515TIP3 H2 7855 -0.448 -3.413 -4.195 + 516TIP3 OH2 7856 0.208 -3.190 -3.686 + 516TIP3 H1 7857 0.179 -3.098 -3.673 + 516TIP3 H2 7858 0.135 -3.240 -3.647 + 517TIP3 OH2 7859 0.245 -2.747 -3.056 + 517TIP3 H1 7860 0.301 -2.672 -3.082 + 517TIP3 H2 7861 0.306 -2.797 -2.999 + 518TIP3 OH2 7862 0.089 -2.652 -3.734 + 518TIP3 H1 7863 -0.006 -2.636 -3.724 + 518TIP3 H2 7864 0.126 -2.566 -3.708 + 519TIP3 OH2 7865 0.586 -3.172 -3.099 + 519TIP3 H1 7866 0.558 -3.200 -3.010 + 519TIP3 H2 7867 0.659 -3.233 -3.116 + 520TIP3 OH2 7868 0.796 -3.029 -4.200 + 520TIP3 H1 7869 0.852 -3.072 -4.133 + 520TIP3 H2 7870 0.709 -3.048 -4.160 + 521TIP3 OH2 7871 0.880 -2.715 -2.859 + 521TIP3 H1 7872 0.804 -2.759 -2.902 + 521TIP3 H2 7873 0.892 -2.635 -2.913 + 522TIP3 OH2 7874 1.293 -2.598 -4.160 + 522TIP3 H1 7875 1.360 -2.528 -4.145 + 522TIP3 H2 7876 1.210 -2.550 -4.140 + 523TIP3 OH2 7877 -0.332 -3.960 -2.896 + 523TIP3 H1 7878 -0.425 -3.943 -2.924 + 523TIP3 H2 7879 -0.346 -4.046 -2.850 + 524TIP3 OH2 7880 0.899 -3.182 -3.969 + 524TIP3 H1 7881 0.873 -3.253 -3.907 + 524TIP3 H2 7882 0.997 -3.185 -3.961 + 525TIP3 OH2 7883 -0.356 -2.805 -3.051 + 525TIP3 H1 7884 -0.329 -2.895 -3.026 + 525TIP3 H2 7885 -0.338 -2.758 -2.968 + 526TIP3 OH2 7886 0.247 -2.939 -4.337 + 526TIP3 H1 7887 0.289 -3.023 -4.364 + 526TIP3 H2 7888 0.200 -2.967 -4.256 + 527TIP3 OH2 7889 0.104 -2.988 -4.075 + 527TIP3 H1 7890 0.160 -3.039 -4.015 + 527TIP3 H2 7891 0.125 -2.896 -4.049 + 528TIP3 OH2 7892 -0.209 -3.251 -4.043 + 528TIP3 H1 7893 -0.282 -3.215 -3.990 + 528TIP3 H2 7894 -0.159 -3.170 -4.064 + 529TIP3 OH2 7895 0.551 -4.004 -3.022 + 529TIP3 H1 7896 0.619 -3.982 -2.957 + 529TIP3 H2 7897 0.519 -4.091 -2.992 + 530TIP3 OH2 7898 0.640 -4.050 -3.923 + 530TIP3 H1 7899 0.656 -3.985 -3.993 + 530TIP3 H2 7900 0.670 -4.002 -3.844 + 531TIP3 OH2 7901 0.399 -2.827 -4.030 + 531TIP3 H1 7902 0.325 -2.772 -4.000 + 531TIP3 H2 7903 0.456 -2.761 -4.071 + 532TIP3 OH2 7904 0.364 -3.855 -3.805 + 532TIP3 H1 7905 0.438 -3.793 -3.788 + 532TIP3 H2 7906 0.327 -3.868 -3.716 + 533TIP3 OH2 7907 0.400 -3.759 -2.899 + 533TIP3 H1 7908 0.413 -3.711 -2.815 + 533TIP3 H2 7909 0.455 -3.837 -2.887 + 534TIP3 OH2 7910 0.440 -4.166 -3.714 + 534TIP3 H1 7911 0.409 -4.090 -3.662 + 534TIP3 H2 7912 0.496 -4.124 -3.782 + 535TIP3 OH2 7913 0.117 -2.706 -4.026 + 535TIP3 H1 7914 0.127 -2.621 -4.074 + 535TIP3 H2 7915 0.109 -2.677 -3.933 + 536TIP3 OH2 7916 -0.011 -4.035 -4.057 + 536TIP3 H1 7917 -0.008 -3.953 -4.003 + 536TIP3 H2 7918 0.075 -4.074 -4.030 + 537TIP3 OH2 7919 1.041 -3.963 -2.819 + 537TIP3 H1 7920 0.944 -3.952 -2.826 + 537TIP3 H2 7921 1.059 -3.990 -2.910 + 538TIP3 OH2 7922 0.882 -3.574 -3.410 + 538TIP3 H1 7923 0.798 -3.619 -3.434 + 538TIP3 H2 7924 0.930 -3.646 -3.362 + 539TIP3 OH2 7925 -0.166 -2.955 -4.178 + 539TIP3 H1 7926 -0.097 -2.915 -4.123 + 539TIP3 H2 7927 -0.112 -3.020 -4.227 + 540TIP3 OH2 7928 -0.336 -3.733 -4.271 + 540TIP3 H1 7929 -0.327 -3.644 -4.232 + 540TIP3 H2 7930 -0.431 -3.744 -4.282 + 541TIP3 OH2 7931 0.984 -2.690 -3.272 + 541TIP3 H1 7932 0.967 -2.606 -3.319 + 541TIP3 H2 7933 1.076 -2.677 -3.244 + 542TIP3 OH2 7934 -0.338 -4.243 -3.357 + 542TIP3 H1 7935 -0.294 -4.242 -3.443 + 542TIP3 H2 7936 -0.314 -4.333 -3.328 + 543TIP3 OH2 7937 -0.368 -2.888 -3.746 + 543TIP3 H1 7938 -0.446 -2.836 -3.724 + 543TIP3 H2 7939 -0.328 -2.835 -3.816 + 544TIP3 OH2 7940 -0.425 -2.599 -2.629 + 544TIP3 H1 7941 -0.368 -2.626 -2.555 + 544TIP3 H2 7942 -0.464 -2.684 -2.656 + 545TIP3 OH2 7943 0.036 -2.695 -2.449 + 545TIP3 H1 7944 0.112 -2.752 -2.428 + 545TIP3 H2 7945 0.021 -2.719 -2.542 + 546TIP3 OH2 7946 0.468 -2.757 -4.330 + 546TIP3 H1 7947 0.387 -2.811 -4.326 + 546TIP3 H2 7948 0.532 -2.826 -4.356 + 547TIP3 OH2 7949 0.691 -2.865 -2.592 + 547TIP3 H1 7950 0.654 -2.947 -2.554 + 547TIP3 H2 7951 0.761 -2.842 -2.528 + 548TIP3 OH2 7952 0.867 -2.822 4.283 + 548TIP3 H1 7953 0.856 -2.868 4.368 + 548TIP3 H2 7954 0.958 -2.791 4.285 + 549TIP3 OH2 7955 -0.429 -3.236 -2.515 + 549TIP3 H1 7956 -0.420 -3.326 -2.549 + 549TIP3 H2 7957 -0.506 -3.205 -2.566 + 550TIP3 OH2 7958 -0.047 -3.187 -4.311 + 550TIP3 H1 7959 -0.001 -3.244 -4.247 + 550TIP3 H2 7960 0.022 -3.175 -4.380 + 551TIP3 OH2 7961 0.228 -3.217 -2.581 + 551TIP3 H1 7962 0.204 -3.184 -2.669 + 551TIP3 H2 7963 0.240 -3.312 -2.596 + 552TIP3 OH2 7964 0.527 -3.075 -4.347 + 552TIP3 H1 7965 0.542 -3.065 -4.251 + 552TIP3 H2 7966 0.590 -3.145 -4.371 + 553TIP3 OH2 7967 0.769 -3.253 -2.844 + 553TIP3 H1 7968 0.849 -3.201 -2.862 + 553TIP3 H2 7969 0.701 -3.184 -2.846 + 554TIP3 OH2 7970 -0.343 -3.521 -2.601 + 554TIP3 H1 7971 -0.269 -3.585 -2.601 + 554TIP3 H2 7972 -0.350 -3.503 -2.506 + 555TIP3 OH2 7973 0.098 -3.386 -4.084 + 555TIP3 H1 7974 0.047 -3.439 -4.022 + 555TIP3 H2 7975 0.133 -3.454 -4.144 + 556TIP3 OH2 7976 0.017 -3.611 -2.861 + 556TIP3 H1 7977 -0.027 -3.529 -2.833 + 556TIP3 H2 7978 0.088 -3.577 -2.919 + 557TIP3 OH2 7979 0.215 -3.566 -4.281 + 557TIP3 H1 7980 0.225 -3.597 -4.373 + 557TIP3 H2 7981 0.309 -3.572 -4.252 + 558TIP3 OH2 7982 0.551 -3.338 -2.502 + 558TIP3 H1 7983 0.642 -3.356 -2.530 + 558TIP3 H2 7984 0.527 -3.421 -2.458 + 559TIP3 OH2 7985 0.079 -3.880 -2.745 + 559TIP3 H1 7986 0.089 -3.946 -2.816 + 559TIP3 H2 7987 0.061 -3.799 -2.796 + 560TIP3 OH2 7988 0.119 -4.036 -3.003 + 560TIP3 H1 7989 0.172 -3.983 -3.065 + 560TIP3 H2 7990 0.028 -4.025 -3.039 + 561TIP3 OH2 7991 0.265 -3.489 -2.956 + 561TIP3 H1 7992 0.351 -3.499 -3.001 + 561TIP3 H2 7993 0.239 -3.400 -2.986 + 562TIP3 OH2 7994 0.726 -3.694 -2.480 + 562TIP3 H1 7995 0.747 -3.787 -2.461 + 562TIP3 H2 7996 0.815 -3.655 -2.481 + 563TIP3 OH2 7997 0.824 -3.415 -2.630 + 563TIP3 H1 7998 0.790 -3.354 -2.698 + 563TIP3 H2 7999 0.914 -3.431 -2.666 + 564TIP3 OH2 8000 -0.099 -3.695 -2.564 + 564TIP3 H1 8001 -0.150 -3.778 -2.562 + 564TIP3 H2 8002 -0.017 -3.724 -2.607 + 565TIP3 OH2 8003 0.173 -4.276 -2.872 + 565TIP3 H1 8004 0.175 -4.188 -2.914 + 565TIP3 H2 8005 0.096 -4.315 -2.917 + 566TIP3 OH2 8006 0.314 -3.843 -2.585 + 566TIP3 H1 8007 0.284 -3.871 -2.497 + 566TIP3 H2 8008 0.234 -3.864 -2.637 + 567TIP3 OH2 8009 0.575 -3.944 -2.686 + 567TIP3 H1 8010 0.485 -3.931 -2.650 + 567TIP3 H2 8011 0.611 -4.010 -2.624 + 568TIP3 OH2 8012 0.747 -4.136 -2.517 + 568TIP3 H1 8013 0.729 -4.223 -2.479 + 568TIP3 H2 8014 0.731 -4.076 -2.442 + 569TIP3 OH2 8015 -0.220 -3.958 -2.575 + 569TIP3 H1 8016 -0.244 -4.020 -2.646 + 569TIP3 H2 8017 -0.263 -3.999 -2.498 + 570TIP3 OH2 8018 0.276 -4.146 -2.476 + 570TIP3 H1 8019 0.255 -4.229 -2.522 + 570TIP3 H2 8020 0.190 -4.100 -2.471 + 571TIP3 OH2 8021 0.177 -2.463 -4.174 + 571TIP3 H1 8022 0.273 -2.448 -4.161 + 571TIP3 H2 8023 0.154 -2.397 -4.241 + 572TIP3 OH2 8024 -0.434 -3.062 -4.185 + 572TIP3 H1 8025 -0.351 -3.013 -4.198 + 572TIP3 H2 8026 -0.467 -3.079 -4.275 + 573TIP3 OH2 8027 -0.534 -2.503 -3.721 + 573TIP3 H1 8028 -0.607 -2.537 -3.776 + 573TIP3 H2 8029 -0.530 -2.569 -3.650 + 574TIP3 OH2 8030 -0.497 -2.699 -3.520 + 574TIP3 H1 8031 -0.529 -2.785 -3.488 + 574TIP3 H2 8032 -0.464 -2.663 -3.437 + 575TIP3 OH2 8033 1.257 -2.578 -3.221 + 575TIP3 H1 8034 1.267 -2.569 -3.125 + 575TIP3 H2 8035 1.340 -2.539 -3.251 + 576TIP3 OH2 8036 1.243 -2.627 -2.931 + 576TIP3 H1 8037 1.194 -2.703 -2.967 + 576TIP3 H2 8038 1.301 -2.671 -2.867 + 577TIP3 OH2 8039 1.045 -3.085 -2.503 + 577TIP3 H1 8040 0.957 -3.077 -2.463 + 577TIP3 H2 8041 1.090 -3.005 -2.471 + 578TIP3 OH2 8042 1.185 -3.202 -3.930 + 578TIP3 H1 8043 1.275 -3.166 -3.916 + 578TIP3 H2 8044 1.180 -3.265 -3.856 + 579TIP3 OH2 8045 1.231 -3.402 -3.732 + 579TIP3 H1 8046 1.163 -3.456 -3.687 + 579TIP3 H2 8047 1.298 -3.388 -3.663 + 580TIP3 OH2 8048 1.203 -3.149 -3.234 + 580TIP3 H1 8049 1.266 -3.197 -3.289 + 580TIP3 H2 8050 1.217 -3.057 -3.264 + 581TIP3 OH2 8051 1.075 -2.858 -3.010 + 581TIP3 H1 8052 1.003 -2.817 -2.959 + 581TIP3 H2 8053 1.028 -2.894 -3.087 + 582TIP3 OH2 8054 1.258 -3.434 -4.109 + 582TIP3 H1 8055 1.196 -3.403 -4.176 + 582TIP3 H2 8056 1.241 -3.368 -4.039 + 583TIP3 OH2 8057 1.077 -3.696 -4.219 + 583TIP3 H1 8058 1.110 -3.621 -4.270 + 583TIP3 H2 8059 1.123 -3.770 -4.261 + 584TIP3 OH2 8060 1.025 -3.585 -3.650 + 584TIP3 H1 8061 1.016 -3.680 -3.667 + 584TIP3 H2 8062 0.986 -3.576 -3.560 + 585TIP3 OH2 8063 -0.471 -3.363 -3.322 + 585TIP3 H1 8064 -0.456 -3.426 -3.393 + 585TIP3 H2 8065 -0.401 -3.388 -3.259 + 586TIP3 OH2 8066 1.085 -3.393 -2.736 + 586TIP3 H1 8067 1.159 -3.455 -2.718 + 586TIP3 H2 8068 1.132 -3.310 -2.754 + 587TIP3 OH2 8069 1.241 -3.583 -2.616 + 587TIP3 H1 8070 1.161 -3.636 -2.638 + 587TIP3 H2 8071 1.310 -3.652 -2.616 + 588TIP3 OH2 8072 1.005 -4.028 -4.340 + 588TIP3 H1 8073 1.062 -4.043 -4.264 + 588TIP3 H2 8074 0.915 -4.045 -4.307 + 589TIP3 OH2 8075 1.002 -3.826 -3.837 + 589TIP3 H1 8076 1.021 -3.922 -3.828 + 589TIP3 H2 8077 1.087 -3.794 -3.871 + 590TIP3 OH2 8078 1.034 -3.773 -3.292 + 590TIP3 H1 8079 1.132 -3.768 -3.292 + 590TIP3 H2 8080 1.018 -3.777 -3.196 + 591TIP3 OH2 8081 1.049 -3.707 -3.006 + 591TIP3 H1 8082 0.964 -3.665 -2.980 + 591TIP3 H2 8083 1.103 -3.628 -3.028 + 592TIP3 OH2 8084 -0.505 -3.835 -2.626 + 592TIP3 H1 8085 -0.413 -3.859 -2.644 + 592TIP3 H2 8086 -0.549 -3.921 -2.630 + 593TIP3 OH2 8087 1.262 -4.281 -2.430 + 593TIP3 H1 8088 1.316 -4.357 -2.454 + 593TIP3 H2 8089 1.265 -4.220 -2.507 + 594TIP3 OH2 8090 1.037 -4.097 -3.824 + 594TIP3 H1 8091 1.056 -4.148 -3.744 + 594TIP3 H2 8092 0.976 -4.158 -3.869 + 595TIP3 OH2 8093 -0.427 -3.989 -3.357 + 595TIP3 H1 8094 -0.400 -4.083 -3.347 + 595TIP3 H2 8095 -0.343 -3.945 -3.333 + 596TIP3 OH2 8096 -0.567 -3.726 -3.259 + 596TIP3 H1 8097 -0.508 -3.737 -3.335 + 596TIP3 H2 8098 -0.527 -3.653 -3.211 + 597TIP3 OH2 8099 1.244 -4.113 -2.644 + 597TIP3 H1 8100 1.159 -4.065 -2.635 + 597TIP3 H2 8101 1.233 -4.147 -2.735 + 598TIP3 OH2 8102 1.257 -4.072 -4.174 + 598TIP3 H1 8103 1.281 -4.147 -4.230 + 598TIP3 H2 8104 1.338 -4.020 -4.171 + 599TIP3 OH2 8105 -0.516 -4.097 -3.850 + 599TIP3 H1 8106 -0.610 -4.095 -3.873 + 599TIP3 H2 8107 -0.476 -4.034 -3.912 + 600TIP3 OH2 8108 0.942 -2.571 -3.642 + 600TIP3 H1 8109 0.993 -2.597 -3.720 + 600TIP3 H2 8110 1.010 -2.531 -3.586 + 601TIP3 OH2 8111 -0.541 -4.125 -3.000 + 601TIP3 H1 8112 -0.540 -4.218 -2.971 + 601TIP3 H2 8113 -0.554 -4.137 -3.095 + 602TIP3 OH2 8114 -0.316 -2.901 -2.565 + 602TIP3 H1 8115 -0.387 -2.899 -2.631 + 602TIP3 H2 8116 -0.364 -2.895 -2.482 + 603TIP3 OH2 8117 -0.031 -2.800 -3.001 + 603TIP3 H1 8118 -0.062 -2.714 -3.034 + 603TIP3 H2 8119 0.065 -2.789 -3.017 + 604TIP3 OH2 8120 0.419 -2.668 -2.698 + 604TIP3 H1 8121 0.435 -2.685 -2.604 + 604TIP3 H2 8122 0.502 -2.623 -2.724 + 605TIP3 OH2 8123 0.647 -2.523 -2.775 + 605TIP3 H1 8124 0.717 -2.586 -2.797 + 605TIP3 H2 8125 0.678 -2.490 -2.688 + 606TIP3 OH2 8126 1.108 -4.276 -2.854 + 606TIP3 H1 8127 1.056 -4.215 -2.909 + 606TIP3 H2 8128 1.126 -4.345 -2.920 + 607TIP3 OH2 8129 -0.296 -2.505 -2.966 + 607TIP3 H1 8130 -0.354 -2.440 -3.010 + 607TIP3 H2 8131 -0.327 -2.497 -2.875 + 608TIP3 OH2 8132 -0.046 -2.526 -3.112 + 608TIP3 H1 8133 -0.130 -2.505 -3.068 + 608TIP3 H2 8134 -0.040 -2.456 -3.180 + 609TIP3 OH2 8135 0.428 -2.526 -3.155 + 609TIP3 H1 8136 0.394 -2.479 -3.233 + 609TIP3 H2 8137 0.439 -2.452 -3.092 + 610TIP3 OH2 8138 0.664 -2.654 -3.064 + 610TIP3 H1 8139 0.580 -2.617 -3.096 + 610TIP3 H2 8140 0.721 -2.576 -3.064 + 611TIP3 OH2 8141 0.915 -2.482 -3.043 + 611TIP3 H1 8142 0.914 -2.386 -3.062 + 611TIP3 H2 8143 0.946 -2.516 -3.129 + 612TIP3 OH2 8144 -0.337 -2.624 -3.273 + 612TIP3 H1 8145 -0.338 -2.671 -3.186 + 612TIP3 H2 8146 -0.259 -2.666 -3.315 + 613TIP3 OH2 8147 -0.135 -2.752 -3.425 + 613TIP3 H1 8148 -0.147 -2.847 -3.401 + 613TIP3 H2 8149 -0.043 -2.735 -3.394 + 614TIP3 OH2 8150 0.139 -2.702 -3.339 + 614TIP3 H1 8151 0.162 -2.794 -3.361 + 614TIP3 H2 8152 0.149 -2.703 -3.243 + 615TIP3 OH2 8153 0.476 -4.115 -3.412 + 615TIP3 H1 8154 0.416 -4.183 -3.378 + 615TIP3 H2 8155 0.530 -4.166 -3.474 + 616TIP3 OH2 8156 0.994 -4.326 -3.360 + 616TIP3 H1 8157 1.054 -4.291 -3.428 + 616TIP3 H2 8158 0.907 -4.317 -3.402 + 617TIP3 OH2 8159 1.205 -4.228 -3.579 + 617TIP3 H1 8160 1.246 -4.245 -3.665 + 617TIP3 H2 8161 1.211 -4.132 -3.570 + 618TIP3 OH2 8162 -0.296 -4.281 -3.683 + 618TIP3 H1 8163 -0.386 -4.312 -3.699 + 618TIP3 H2 8164 -0.253 -4.359 -3.647 + 619TIP3 OH2 8165 -0.434 -4.282 -4.067 + 619TIP3 H1 8166 -0.382 -4.232 -4.133 + 619TIP3 H2 8167 -0.467 -4.211 -4.010 + 620TIP3 OH2 8168 0.171 -4.275 -3.674 + 620TIP3 H1 8169 0.259 -4.234 -3.672 + 620TIP3 H2 8170 0.150 -4.285 -3.581 + 621TIP3 OH2 8171 0.730 -4.272 -3.517 + 621TIP3 H1 8172 0.722 -4.270 -3.613 + 621TIP3 H2 8173 0.686 -4.359 -3.498 + 622TIP3 OH2 8174 0.826 -4.274 -3.932 + 622TIP3 H1 8175 0.748 -4.216 -3.946 + 622TIP3 H2 8176 0.785 -4.356 -3.900 + 623TIP3 OH2 8177 -0.401 -2.697 -3.966 + 623TIP3 H1 8178 -0.475 -2.697 -4.030 + 623TIP3 H2 8179 -0.402 -2.604 -3.940 + 624TIP3 OH2 8180 -0.238 -4.120 -4.222 + 624TIP3 H1 8181 -0.175 -4.163 -4.281 + 624TIP3 H2 8182 -0.178 -4.063 -4.170 + 625TIP3 OH2 8183 0.275 -4.058 -3.984 + 625TIP3 H1 8184 0.294 -4.144 -3.942 + 625TIP3 H2 8185 0.300 -3.994 -3.914 + 626TIP3 OH2 8186 0.460 -2.530 -4.146 + 626TIP3 H1 8187 0.557 -2.515 -4.137 + 626TIP3 H2 8188 0.460 -2.591 -4.222 + 627TIP3 OH2 8189 1.138 -2.613 -3.884 + 627TIP3 H1 8190 1.108 -2.696 -3.927 + 627TIP3 H2 8191 1.115 -2.546 -3.951 + 628TIP3 OH2 8192 -0.330 -4.177 -2.732 + 628TIP3 H1 8193 -0.376 -4.256 -2.700 + 628TIP3 H2 8194 -0.242 -4.216 -2.745 + 629TIP3 OH2 8195 -0.038 -4.278 -2.467 + 629TIP3 H1 8196 0.049 -4.304 -2.506 + 629TIP3 H2 8197 -0.063 -4.358 -2.420 + 630TIP3 OH2 8198 -0.207 -2.589 -4.231 + 630TIP3 H1 8199 -0.245 -2.561 -4.147 + 630TIP3 H2 8200 -0.136 -2.648 -4.205 + 631TIP3 OH2 8201 1.077 -2.734 -2.641 + 631TIP3 H1 8202 1.003 -2.752 -2.701 + 631TIP3 H2 8203 1.061 -2.640 -2.621 + 632TIP3 OH2 8204 2.497 -3.368 -3.628 + 632TIP3 H1 8205 2.497 -3.272 -3.614 + 632TIP3 H2 8206 2.418 -3.379 -3.683 + 633TIP3 OH2 8207 2.382 -3.422 -3.321 + 633TIP3 H1 8208 2.381 -3.477 -3.240 + 633TIP3 H2 8209 2.353 -3.486 -3.388 + 634TIP3 OH2 8210 1.631 -3.464 -3.154 + 634TIP3 H1 8211 1.628 -3.539 -3.091 + 634TIP3 H2 8212 1.699 -3.409 -3.113 + 635TIP3 OH2 8213 2.748 -3.149 -3.488 + 635TIP3 H1 8214 2.713 -3.219 -3.432 + 635TIP3 H2 8215 2.782 -3.087 -3.422 + 636TIP3 OH2 8216 1.696 -2.998 -3.306 + 636TIP3 H1 8217 1.671 -3.091 -3.329 + 636TIP3 H2 8218 1.788 -3.013 -3.279 + 637TIP3 OH2 8219 1.397 -3.659 -3.765 + 637TIP3 H1 8220 1.354 -3.573 -3.751 + 637TIP3 H2 8221 1.324 -3.711 -3.802 + 638TIP3 OH2 8222 1.476 -3.414 -3.579 + 638TIP3 H1 8223 1.490 -3.497 -3.529 + 638TIP3 H2 8224 1.560 -3.405 -3.625 + 639TIP3 OH2 8225 2.456 -2.612 -3.432 + 639TIP3 H1 8226 2.514 -2.684 -3.464 + 639TIP3 H2 8227 2.428 -2.646 -3.346 + 640TIP3 OH2 8228 2.231 -3.171 -3.265 + 640TIP3 H1 8229 2.264 -3.244 -3.320 + 640TIP3 H2 8230 2.311 -3.155 -3.212 + 641TIP3 OH2 8231 3.086 -4.017 -3.207 + 641TIP3 H1 8232 3.119 -3.972 -3.128 + 641TIP3 H2 8233 3.151 -3.987 -3.273 + 642TIP3 OH2 8234 2.559 -3.740 -3.211 + 642TIP3 H1 8235 2.579 -3.836 -3.210 + 642TIP3 H2 8236 2.550 -3.724 -3.307 + 643TIP3 OH2 8237 1.856 -3.941 -3.503 + 643TIP3 H1 8238 1.871 -3.856 -3.548 + 643TIP3 H2 8239 1.821 -3.994 -3.577 + 644TIP3 OH2 8240 2.644 -3.924 -3.672 + 644TIP3 H1 8241 2.703 -3.967 -3.607 + 644TIP3 H2 8242 2.708 -3.878 -3.728 + 645TIP3 OH2 8243 1.528 -3.661 -3.455 + 645TIP3 H1 8244 1.586 -3.711 -3.396 + 645TIP3 H2 8245 1.533 -3.713 -3.537 + 646TIP3 OH2 8246 2.066 -3.525 -3.510 + 646TIP3 H1 8247 2.135 -3.580 -3.469 + 646TIP3 H2 8248 2.014 -3.592 -3.558 + 647TIP3 OH2 8249 3.180 -3.848 -2.941 + 647TIP3 H1 8250 3.105 -3.796 -2.976 + 647TIP3 H2 8251 3.141 -3.889 -2.864 + 648TIP3 OH2 8252 1.737 -4.056 -3.087 + 648TIP3 H1 8253 1.702 -4.001 -3.159 + 648TIP3 H2 8254 1.670 -4.037 -3.018 + 649TIP3 OH2 8255 2.486 -3.083 -3.750 + 649TIP3 H1 8256 2.452 -3.104 -3.838 + 649TIP3 H2 8257 2.443 -2.998 -3.731 + 650TIP3 OH2 8258 2.031 -3.270 -3.077 + 650TIP3 H1 8259 1.957 -3.211 -3.050 + 650TIP3 H2 8260 2.092 -3.207 -3.119 + 651TIP3 OH2 8261 2.833 -4.013 -3.467 + 651TIP3 H1 8262 2.785 -4.060 -3.398 + 651TIP3 H2 8263 2.885 -3.950 -3.415 + 652TIP3 OH2 8264 1.698 -3.855 -3.293 + 652TIP3 H1 8265 1.760 -3.795 -3.249 + 652TIP3 H2 8266 1.755 -3.890 -3.365 + 653TIP3 OH2 8267 1.829 -3.083 -3.006 + 653TIP3 H1 8268 1.826 -2.990 -3.033 + 653TIP3 H2 8269 1.743 -3.089 -2.960 + 654TIP3 OH2 8270 1.462 -3.112 -3.919 + 654TIP3 H1 8271 1.440 -3.069 -4.003 + 654TIP3 H2 8272 1.476 -3.038 -3.857 + 655TIP3 OH2 8273 2.805 -2.967 -3.239 + 655TIP3 H1 8274 2.709 -2.953 -3.237 + 655TIP3 H2 8275 2.836 -2.882 -3.275 + 656TIP3 OH2 8276 2.849 -4.110 -3.066 + 656TIP3 H1 8277 2.768 -4.078 -3.109 + 656TIP3 H2 8278 2.915 -4.097 -3.136 + 657TIP3 OH2 8279 2.159 4.381 -3.365 + 657TIP3 H1 8280 2.154 4.286 -3.353 + 657TIP3 H2 8281 2.072 4.413 -3.332 + 658TIP3 OH2 8282 2.636 -2.772 -3.584 + 658TIP3 H1 8283 2.684 -2.852 -3.614 + 658TIP3 H2 8284 2.706 -2.705 -3.592 + 659TIP3 OH2 8285 2.779 -2.985 -3.719 + 659TIP3 H1 8286 2.730 -3.033 -3.787 + 659TIP3 H2 8287 2.777 -3.050 -3.646 + 660TIP3 OH2 8288 2.934 -3.105 -2.871 + 660TIP3 H1 8289 2.925 -3.170 -2.943 + 660TIP3 H2 8290 2.949 -3.022 -2.920 + 661TIP3 OH2 8291 2.364 -3.420 -3.907 + 661TIP3 H1 8292 2.298 -3.355 -3.938 + 661TIP3 H2 8293 2.437 -3.405 -3.968 + 662TIP3 OH2 8294 2.385 -3.590 -4.213 + 662TIP3 H1 8295 2.448 -3.562 -4.145 + 662TIP3 H2 8296 2.441 -3.652 -4.265 + 663TIP3 OH2 8297 3.110 -3.489 -3.077 + 663TIP3 H1 8298 3.039 -3.422 -3.069 + 663TIP3 H2 8299 3.160 -3.454 -3.154 + 664TIP3 OH2 8300 2.711 -3.417 -3.795 + 664TIP3 H1 8301 2.644 -3.395 -3.727 + 664TIP3 H2 8302 2.774 -3.470 -3.742 + 665TIP3 OH2 8303 2.697 -3.562 -2.910 + 665TIP3 H1 8304 2.703 -3.481 -2.857 + 665TIP3 H2 8305 2.632 -3.532 -2.976 + 666TIP3 OH2 8306 1.873 -3.337 -3.617 + 666TIP3 H1 8307 1.842 -3.381 -3.698 + 666TIP3 H2 8308 1.937 -3.402 -3.582 + 667TIP3 OH2 8309 2.010 -2.995 -3.343 + 667TIP3 H1 8310 1.998 -3.038 -3.429 + 667TIP3 H2 8311 2.088 -3.042 -3.309 + 668TIP3 OH2 8312 1.933 -3.458 -3.267 + 668TIP3 H1 8313 1.990 -3.452 -3.345 + 668TIP3 H2 8314 1.970 -3.389 -3.208 + 669TIP3 OH2 8315 2.523 -2.902 -3.208 + 669TIP3 H1 8316 2.530 -2.838 -3.135 + 669TIP3 H2 8317 2.503 -2.986 -3.163 + 670TIP3 OH2 8318 2.015 -3.025 -2.784 + 670TIP3 H1 8319 1.964 -2.958 -2.734 + 670TIP3 H2 8320 1.950 -3.050 -2.852 + 671TIP3 OH2 8321 2.622 -3.469 -4.057 + 671TIP3 H1 8322 2.661 -3.443 -3.971 + 671TIP3 H2 8323 2.684 -3.425 -4.119 + 672TIP3 OH2 8324 1.709 -3.385 -2.872 + 672TIP3 H1 8325 1.714 -3.327 -2.793 + 672TIP3 H2 8326 1.612 -3.398 -2.879 + 673TIP3 OH2 8327 2.351 -2.810 -3.694 + 673TIP3 H1 8328 2.404 -2.784 -3.618 + 673TIP3 H2 8329 2.305 -2.728 -3.718 + 674TIP3 OH2 8330 1.826 -2.809 -2.702 + 674TIP3 H1 8331 1.812 -2.804 -2.798 + 674TIP3 H2 8332 1.737 -2.833 -2.668 + 675TIP3 OH2 8333 2.940 -4.335 -4.128 + 675TIP3 H1 8334 2.892 -4.332 -4.043 + 675TIP3 H2 8335 3.006 -4.266 -4.112 + 676TIP3 OH2 8336 1.767 -3.464 -3.865 + 676TIP3 H1 8337 1.741 -3.387 -3.919 + 676TIP3 H2 8338 1.697 -3.527 -3.885 + 677TIP3 OH2 8339 3.069 -2.882 -4.246 + 677TIP3 H1 8340 3.095 -2.794 -4.217 + 677TIP3 H2 8341 3.151 -2.933 -4.237 + 678TIP3 OH2 8342 1.371 -3.196 -2.990 + 678TIP3 H1 8343 1.326 -3.197 -3.077 + 678TIP3 H2 8344 1.383 -3.291 -2.972 + 679TIP3 OH2 8345 1.376 -2.902 -3.298 + 679TIP3 H1 8346 1.468 -2.932 -3.290 + 679TIP3 H2 8347 1.369 -2.842 -3.222 + 680TIP3 OH2 8348 3.215 -2.840 -2.719 + 680TIP3 H1 8349 3.206 -2.934 -2.741 + 680TIP3 H2 8350 3.123 -2.819 -2.690 + 681TIP3 OH2 8351 2.279 -2.920 -2.840 + 681TIP3 H1 8352 2.287 -2.838 -2.787 + 681TIP3 H2 8353 2.189 -2.950 -2.816 + 682TIP3 OH2 8354 2.309 -2.539 -3.846 + 682TIP3 H1 8355 2.308 -2.528 -3.943 + 682TIP3 H2 8356 2.316 -2.448 -3.814 + 683TIP3 OH2 8357 1.687 -2.625 -3.680 + 683TIP3 H1 8358 1.705 -2.669 -3.594 + 683TIP3 H2 8359 1.603 -2.666 -3.703 + 684TIP3 OH2 8360 2.619 -2.567 -4.107 + 684TIP3 H1 8361 2.673 -2.608 -4.175 + 684TIP3 H2 8362 2.627 -2.628 -4.031 + 685TIP3 OH2 8363 2.581 -2.665 -3.853 + 685TIP3 H1 8364 2.489 -2.642 -3.831 + 685TIP3 H2 8365 2.602 -2.726 -3.781 + 686TIP3 OH2 8366 2.894 -3.709 -2.679 + 686TIP3 H1 8367 2.842 -3.668 -2.750 + 686TIP3 H2 8368 2.900 -3.801 -2.711 + 687TIP3 OH2 8369 1.590 -3.042 -2.867 + 687TIP3 H1 8370 1.617 -3.087 -2.784 + 687TIP3 H2 8371 1.516 -3.096 -2.898 + 688TIP3 OH2 8372 1.912 -4.219 -3.274 + 688TIP3 H1 8373 1.830 -4.246 -3.318 + 688TIP3 H2 8374 1.883 -4.137 -3.231 + 689TIP3 OH2 8375 2.367 -4.262 -2.916 + 689TIP3 H1 8376 2.384 -4.310 -2.834 + 689TIP3 H2 8377 2.272 -4.277 -2.927 + 690TIP3 OH2 8378 2.665 -3.863 -2.873 + 690TIP3 H1 8379 2.604 -3.874 -2.797 + 690TIP3 H2 8380 2.658 -3.768 -2.892 + 691TIP3 OH2 8381 2.836 -3.385 -4.252 + 691TIP3 H1 8382 2.800 -3.396 -4.341 + 691TIP3 H2 8383 2.876 -3.297 -4.261 + 692TIP3 OH2 8384 2.328 -3.998 -4.214 + 692TIP3 H1 8385 2.273 -3.995 -4.133 + 692TIP3 H2 8386 2.278 -4.063 -4.264 + 693TIP3 OH2 8387 1.895 -3.716 -3.147 + 693TIP3 H1 8388 1.836 -3.704 -3.072 + 693TIP3 H2 8389 1.902 -3.624 -3.183 + 694TIP3 OH2 8390 1.889 -3.708 -3.659 + 694TIP3 H1 8391 1.793 -3.719 -3.674 + 694TIP3 H2 8392 1.923 -3.727 -3.749 + 695TIP3 OH2 8393 2.456 -3.655 -3.786 + 695TIP3 H1 8394 2.416 -3.570 -3.817 + 695TIP3 H2 8395 2.522 -3.671 -3.857 + 696TIP3 OH2 8396 2.370 -3.633 -2.650 + 696TIP3 H1 8397 2.318 -3.705 -2.611 + 696TIP3 H2 8398 2.456 -3.643 -2.605 + 697TIP3 OH2 8399 2.536 -3.712 -3.505 + 697TIP3 H1 8400 2.508 -3.653 -3.578 + 697TIP3 H2 8401 2.556 -3.793 -3.556 + 698TIP3 OH2 8402 1.633 -3.697 -2.966 + 698TIP3 H1 8403 1.656 -3.668 -2.877 + 698TIP3 H2 8404 1.592 -3.784 -2.947 + 699TIP3 OH2 8405 2.005 -3.958 -4.315 + 699TIP3 H1 8406 1.973 -3.985 -4.227 + 699TIP3 H2 8407 1.928 -3.906 -4.347 + 700TIP3 OH2 8408 1.316 -3.946 -3.605 + 700TIP3 H1 8409 1.368 -3.957 -3.523 + 700TIP3 H2 8410 1.365 -3.997 -3.670 + 701TIP3 OH2 8411 1.469 -3.911 -4.039 + 701TIP3 H1 8412 1.526 -3.860 -4.100 + 701TIP3 H2 8413 1.402 -3.844 -4.015 + 702TIP3 OH2 8414 2.445 -3.543 -3.059 + 702TIP3 H1 8415 2.489 -3.616 -3.108 + 702TIP3 H2 8416 2.412 -3.589 -2.981 + 703TIP3 OH2 8417 2.166 -3.944 -3.561 + 703TIP3 H1 8418 2.072 -3.957 -3.539 + 703TIP3 H2 8419 2.210 -3.971 -3.479 + 704TIP3 OH2 8420 1.627 -3.826 -3.693 + 704TIP3 H1 8421 1.542 -3.801 -3.732 + 704TIP3 H2 8422 1.650 -3.909 -3.738 + 705TIP3 OH2 8423 1.984 -3.788 -3.923 + 705TIP3 H1 8424 2.080 -3.782 -3.917 + 705TIP3 H2 8425 1.960 -3.728 -3.995 + 706TIP3 OH2 8426 2.601 -4.033 -3.256 + 706TIP3 H1 8427 2.538 -4.035 -3.181 + 706TIP3 H2 8428 2.542 -4.064 -3.327 + 707TIP3 OH2 8429 1.843 -3.673 -4.158 + 707TIP3 H1 8430 1.780 -3.721 -4.213 + 707TIP3 H2 8431 1.917 -3.657 -4.218 + 708TIP3 OH2 8432 2.902 -2.448 -2.587 + 708TIP3 H1 8433 2.935 -2.422 -2.675 + 708TIP3 H2 8434 2.978 -2.429 -2.529 + 709TIP3 OH2 8435 1.697 -3.195 -2.647 + 709TIP3 H1 8436 1.764 -3.186 -2.576 + 709TIP3 H2 8437 1.616 -3.197 -2.592 + 710TIP3 OH2 8438 2.268 -3.694 -3.375 + 710TIP3 H1 8439 2.341 -3.738 -3.421 + 710TIP3 H2 8440 2.251 -3.755 -3.301 + 711TIP3 OH2 8441 1.783 -4.067 -3.758 + 711TIP3 H1 8442 1.735 -4.151 -3.744 + 711TIP3 H2 8443 1.870 -4.098 -3.786 + 712TIP3 OH2 8444 2.165 -3.848 -3.149 + 712TIP3 H1 8445 2.088 -3.788 -3.149 + 712TIP3 H2 8446 2.214 -3.821 -3.068 + 713TIP3 OH2 8447 2.182 -3.212 -3.960 + 713TIP3 H1 8448 2.104 -3.260 -3.994 + 713TIP3 H2 8449 2.161 -3.204 -3.864 + 714TIP3 OH2 8450 2.902 -3.294 -3.087 + 714TIP3 H1 8451 2.952 -3.239 -3.151 + 714TIP3 H2 8452 2.816 -3.304 -3.133 + 715TIP3 OH2 8453 2.595 -3.924 -4.197 + 715TIP3 H1 8454 2.498 -3.936 -4.186 + 715TIP3 H2 8455 2.618 -3.859 -4.128 + 716TIP3 OH2 8456 2.344 -3.208 -2.828 + 716TIP3 H1 8457 2.314 -3.241 -2.742 + 716TIP3 H2 8458 2.312 -3.116 -2.828 + 717TIP3 OH2 8459 2.657 -3.751 -3.991 + 717TIP3 H1 8460 2.742 -3.766 -3.944 + 717TIP3 H2 8461 2.670 -3.661 -4.028 + 718TIP3 OH2 8462 1.694 -3.270 -3.378 + 718TIP3 H1 8463 1.749 -3.282 -3.457 + 718TIP3 H2 8464 1.702 -3.356 -3.334 + 719TIP3 OH2 8465 2.424 -3.075 -4.070 + 719TIP3 H1 8466 2.396 -2.987 -4.038 + 719TIP3 H2 8467 2.347 -3.129 -4.042 + 720TIP3 OH2 8468 1.419 -3.444 -2.852 + 720TIP3 H1 8469 1.434 -3.487 -2.766 + 720TIP3 H2 8470 1.358 -3.505 -2.897 + 721TIP3 OH2 8471 2.116 -3.493 -2.653 + 721TIP3 H1 8472 2.080 -3.518 -2.740 + 721TIP3 H2 8473 2.209 -3.519 -2.664 + 722TIP3 OH2 8474 2.573 -2.938 -2.882 + 722TIP3 H1 8475 2.476 -2.939 -2.888 + 722TIP3 H2 8476 2.587 -2.922 -2.787 + 723TIP3 OH2 8477 3.128 -3.737 -4.001 + 723TIP3 H1 8478 3.062 -3.754 -4.071 + 723TIP3 H2 8479 3.140 -3.642 -4.016 + 724TIP3 OH2 8480 3.168 -3.142 -2.723 + 724TIP3 H1 8481 3.074 -3.119 -2.743 + 724TIP3 H2 8482 3.201 -3.158 -2.814 + 725TIP3 OH2 8483 2.939 -2.883 -3.994 + 725TIP3 H1 8484 2.928 -2.960 -3.937 + 725TIP3 H2 8485 2.985 -2.920 -4.071 + 726TIP3 OH2 8486 2.667 -3.350 -3.256 + 726TIP3 H1 8487 2.574 -3.366 -3.280 + 726TIP3 H2 8488 2.711 -3.422 -3.305 + 727TIP3 OH2 8489 1.931 -2.943 -3.657 + 727TIP3 H1 8490 1.972 -2.856 -3.665 + 727TIP3 H2 8491 1.838 -2.923 -3.673 + 728TIP3 OH2 8492 1.538 -3.451 -4.199 + 728TIP3 H1 8493 1.592 -3.385 -4.152 + 728TIP3 H2 8494 1.448 -3.431 -4.168 + 729TIP3 OH2 8495 2.113 -3.173 -3.693 + 729TIP3 H1 8496 2.083 -3.082 -3.676 + 729TIP3 H2 8497 2.044 -3.224 -3.648 + 730TIP3 OH2 8498 2.131 -2.747 -3.056 + 730TIP3 H1 8499 2.187 -2.672 -3.082 + 730TIP3 H2 8500 2.191 -2.796 -2.997 + 731TIP3 OH2 8501 1.975 -2.652 -3.735 + 731TIP3 H1 8502 1.879 -2.639 -3.724 + 731TIP3 H2 8503 2.009 -2.565 -3.708 + 732TIP3 OH2 8504 2.471 -3.171 -3.098 + 732TIP3 H1 8505 2.442 -3.200 -3.010 + 732TIP3 H2 8506 2.545 -3.232 -3.115 + 733TIP3 OH2 8507 2.684 -3.043 -4.200 + 733TIP3 H1 8508 2.739 -3.075 -4.126 + 733TIP3 H2 8509 2.597 -3.053 -4.158 + 734TIP3 OH2 8510 2.768 -2.710 -2.864 + 734TIP3 H1 8511 2.693 -2.762 -2.899 + 734TIP3 H2 8512 2.768 -2.633 -2.921 + 735TIP3 OH2 8513 3.174 -2.597 -4.161 + 735TIP3 H1 8514 3.248 -2.535 -4.140 + 735TIP3 H2 8515 3.097 -2.542 -4.137 + 736TIP3 OH2 8516 1.552 -3.961 -2.893 + 736TIP3 H1 8517 1.461 -3.943 -2.924 + 736TIP3 H2 8518 1.536 -4.047 -2.849 + 737TIP3 OH2 8519 2.785 -3.186 -3.970 + 737TIP3 H1 8520 2.760 -3.254 -3.905 + 737TIP3 H2 8521 2.882 -3.184 -3.961 + 738TIP3 OH2 8522 1.528 -2.804 -3.053 + 738TIP3 H1 8523 1.557 -2.894 -3.030 + 738TIP3 H2 8524 1.544 -2.759 -2.969 + 739TIP3 OH2 8525 2.135 -2.940 -4.328 + 739TIP3 H1 8526 2.174 -3.025 -4.354 + 739TIP3 H2 8527 2.082 -2.967 -4.250 + 740TIP3 OH2 8528 1.993 -2.984 -4.076 + 740TIP3 H1 8529 2.043 -3.037 -4.012 + 740TIP3 H2 8530 2.013 -2.893 -4.049 + 741TIP3 OH2 8531 1.679 -3.248 -4.037 + 741TIP3 H1 8532 1.603 -3.207 -3.989 + 741TIP3 H2 8533 1.725 -3.168 -4.067 + 742TIP3 OH2 8534 2.443 -4.009 -3.027 + 742TIP3 H1 8535 2.504 -3.981 -2.958 + 742TIP3 H2 8536 2.405 -4.091 -2.993 + 743TIP3 OH2 8537 2.524 -4.050 -3.923 + 743TIP3 H1 8538 2.538 -3.984 -3.992 + 743TIP3 H2 8539 2.557 -4.003 -3.845 + 744TIP3 OH2 8540 2.287 -2.827 -4.029 + 744TIP3 H1 8541 2.210 -2.774 -4.001 + 744TIP3 H2 8542 2.340 -2.760 -4.074 + 745TIP3 OH2 8543 2.254 -3.850 -3.812 + 745TIP3 H1 8544 2.329 -3.789 -3.797 + 745TIP3 H2 8545 2.223 -3.866 -3.721 + 746TIP3 OH2 8546 2.288 -3.761 -2.901 + 746TIP3 H1 8547 2.295 -3.709 -2.818 + 746TIP3 H2 8548 2.345 -3.837 -2.881 + 747TIP3 OH2 8549 2.330 -4.171 -3.712 + 747TIP3 H1 8550 2.295 -4.096 -3.661 + 747TIP3 H2 8551 2.381 -4.126 -3.781 + 748TIP3 OH2 8552 2.007 -2.707 -4.025 + 748TIP3 H1 8553 2.012 -2.621 -4.072 + 748TIP3 H2 8554 1.994 -2.679 -3.932 + 749TIP3 OH2 8555 1.882 -4.043 -4.076 + 749TIP3 H1 8556 1.875 -3.968 -4.016 + 749TIP3 H2 8557 1.965 -4.083 -4.044 + 750TIP3 OH2 8558 2.926 -3.964 -2.818 + 750TIP3 H1 8559 2.829 -3.952 -2.827 + 750TIP3 H2 8560 2.946 -3.988 -2.909 + 751TIP3 OH2 8561 2.767 -3.574 -3.409 + 751TIP3 H1 8562 2.685 -3.620 -3.435 + 751TIP3 H2 8563 2.816 -3.645 -3.362 + 752TIP3 OH2 8564 1.719 -2.950 -4.157 + 752TIP3 H1 8565 1.802 -2.922 -4.113 + 752TIP3 H2 8566 1.756 -3.002 -4.230 + 753TIP3 OH2 8567 1.547 -3.734 -4.257 + 753TIP3 H1 8568 1.558 -3.638 -4.239 + 753TIP3 H2 8569 1.455 -3.736 -4.289 + 754TIP3 OH2 8570 2.864 -2.678 -3.252 + 754TIP3 H1 8571 2.850 -2.603 -3.312 + 754TIP3 H2 8572 2.960 -2.673 -3.239 + 755TIP3 OH2 8573 1.551 -4.241 -3.353 + 755TIP3 H1 8574 1.591 -4.245 -3.440 + 755TIP3 H2 8575 1.568 -4.332 -3.323 + 756TIP3 OH2 8576 1.519 -2.886 -3.747 + 756TIP3 H1 8577 1.440 -2.836 -3.724 + 756TIP3 H2 8578 1.556 -2.835 -3.820 + 757TIP3 OH2 8579 1.458 -2.596 -2.625 + 757TIP3 H1 8580 1.515 -2.624 -2.551 + 757TIP3 H2 8581 1.419 -2.681 -2.653 + 758TIP3 OH2 8582 1.928 -2.692 -2.451 + 758TIP3 H1 8583 1.998 -2.755 -2.428 + 758TIP3 H2 8584 1.906 -2.719 -2.542 + 759TIP3 OH2 8585 2.353 -2.756 -4.330 + 759TIP3 H1 8586 2.273 -2.812 -4.325 + 759TIP3 H2 8587 2.419 -2.822 -4.356 + 760TIP3 OH2 8588 2.581 -2.867 -2.595 + 760TIP3 H1 8589 2.538 -2.945 -2.555 + 760TIP3 H2 8590 2.646 -2.843 -2.527 + 761TIP3 OH2 8591 2.707 -2.817 4.312 + 761TIP3 H1 8592 2.706 -2.891 4.374 + 761TIP3 H2 8593 2.796 -2.821 4.276 + 762TIP3 OH2 8594 1.456 -3.235 -2.517 + 762TIP3 H1 8595 1.464 -3.326 -2.550 + 762TIP3 H2 8596 1.378 -3.204 -2.567 + 763TIP3 OH2 8597 1.881 -3.180 -4.308 + 763TIP3 H1 8598 1.898 -3.245 -4.239 + 763TIP3 H2 8599 1.954 -3.194 -4.370 + 764TIP3 OH2 8600 2.121 -3.216 -2.583 + 764TIP3 H1 8601 2.087 -3.183 -2.668 + 764TIP3 H2 8602 2.125 -3.312 -2.598 + 765TIP3 OH2 8603 2.410 -3.077 -4.347 + 765TIP3 H1 8604 2.425 -3.062 -4.252 + 765TIP3 H2 8605 2.476 -3.144 -4.368 + 766TIP3 OH2 8606 2.656 -3.254 -2.844 + 766TIP3 H1 8607 2.733 -3.199 -2.863 + 766TIP3 H2 8608 2.585 -3.188 -2.843 + 767TIP3 OH2 8609 1.542 -3.522 -2.600 + 767TIP3 H1 8610 1.615 -3.586 -2.597 + 767TIP3 H2 8611 1.536 -3.499 -2.506 + 768TIP3 OH2 8612 1.984 -3.384 -4.091 + 768TIP3 H1 8613 1.922 -3.428 -4.030 + 768TIP3 H2 8614 2.018 -3.459 -4.143 + 769TIP3 OH2 8615 1.908 -3.609 -2.855 + 769TIP3 H1 8616 1.853 -3.531 -2.836 + 769TIP3 H2 8617 1.972 -3.572 -2.919 + 770TIP3 OH2 8618 2.103 -3.575 -4.273 + 770TIP3 H1 8619 2.106 -3.598 -4.367 + 770TIP3 H2 8620 2.199 -3.577 -4.251 + 771TIP3 OH2 8621 2.437 -3.338 -2.502 + 771TIP3 H1 8622 2.528 -3.356 -2.530 + 771TIP3 H2 8623 2.413 -3.421 -2.459 + 772TIP3 OH2 8624 1.967 -3.878 -2.746 + 772TIP3 H1 8625 1.974 -3.944 -2.817 + 772TIP3 H2 8626 1.945 -3.797 -2.795 + 773TIP3 OH2 8627 2.005 -4.038 -3.003 + 773TIP3 H1 8628 2.056 -3.982 -3.064 + 773TIP3 H2 8629 1.913 -4.027 -3.037 + 774TIP3 OH2 8630 2.155 -3.488 -2.957 + 774TIP3 H1 8631 2.239 -3.495 -3.005 + 774TIP3 H2 8632 2.123 -3.400 -2.987 + 775TIP3 OH2 8633 2.611 -3.693 -2.480 + 775TIP3 H1 8634 2.633 -3.786 -2.463 + 775TIP3 H2 8635 2.699 -3.652 -2.483 + 776TIP3 OH2 8636 2.711 -3.416 -2.631 + 776TIP3 H1 8637 2.675 -3.354 -2.698 + 776TIP3 H2 8638 2.801 -3.428 -2.667 + 777TIP3 OH2 8639 1.789 -3.697 -2.561 + 777TIP3 H1 8640 1.736 -3.777 -2.561 + 777TIP3 H2 8641 1.869 -3.726 -2.608 + 778TIP3 OH2 8642 2.053 -4.278 -2.881 + 778TIP3 H1 8643 2.063 -4.187 -2.916 + 778TIP3 H2 8644 1.960 -4.293 -2.903 + 779TIP3 OH2 8645 2.201 -3.845 -2.586 + 779TIP3 H1 8646 2.168 -3.871 -2.498 + 779TIP3 H2 8647 2.120 -3.863 -2.638 + 780TIP3 OH2 8648 2.458 -3.945 -2.688 + 780TIP3 H1 8649 2.369 -3.929 -2.652 + 780TIP3 H2 8650 2.493 -4.009 -2.623 + 781TIP3 OH2 8651 2.642 -4.139 -2.513 + 781TIP3 H1 8652 2.610 -4.224 -2.480 + 781TIP3 H2 8653 2.616 -4.077 -2.442 + 782TIP3 OH2 8654 1.668 -3.961 -2.575 + 782TIP3 H1 8655 1.640 -4.020 -2.646 + 782TIP3 H2 8656 1.621 -3.997 -2.498 + 783TIP3 OH2 8657 2.163 -4.146 -2.475 + 783TIP3 H1 8658 2.139 -4.228 -2.522 + 783TIP3 H2 8659 2.078 -4.099 -2.469 + 784TIP3 OH2 8660 2.063 -2.458 -4.171 + 784TIP3 H1 8661 2.159 -2.448 -4.163 + 784TIP3 H2 8662 2.040 -2.398 -4.243 + 785TIP3 OH2 8663 1.449 -3.052 -4.194 + 785TIP3 H1 8664 1.539 -3.016 -4.199 + 785TIP3 H2 8665 1.441 -3.105 -4.275 + 786TIP3 OH2 8666 1.351 -2.501 -3.720 + 786TIP3 H1 8667 1.279 -2.537 -3.776 + 786TIP3 H2 8668 1.356 -2.569 -3.650 + 787TIP3 OH2 8669 1.388 -2.698 -3.520 + 787TIP3 H1 8670 1.358 -2.785 -3.489 + 787TIP3 H2 8671 1.420 -2.662 -3.436 + 788TIP3 OH2 8672 3.138 -2.550 -3.204 + 788TIP3 H1 8673 3.172 -2.581 -3.119 + 788TIP3 H2 8674 3.218 -2.548 -3.258 + 789TIP3 OH2 8675 3.128 -2.618 -2.920 + 789TIP3 H1 8676 3.079 -2.692 -2.962 + 789TIP3 H2 8677 3.186 -2.671 -2.862 + 790TIP3 OH2 8678 2.931 -3.085 -2.502 + 790TIP3 H1 8679 2.842 -3.076 -2.462 + 790TIP3 H2 8680 2.976 -3.005 -2.471 + 791TIP3 OH2 8681 3.070 -3.202 -3.931 + 791TIP3 H1 8682 3.158 -3.160 -3.919 + 791TIP3 H2 8683 3.071 -3.263 -3.855 + 792TIP3 OH2 8684 3.116 -3.403 -3.734 + 792TIP3 H1 8685 3.051 -3.457 -3.686 + 792TIP3 H2 8686 3.185 -3.386 -3.666 + 793TIP3 OH2 8687 3.087 -3.149 -3.235 + 793TIP3 H1 8688 3.151 -3.197 -3.291 + 793TIP3 H2 8689 3.108 -3.057 -3.260 + 794TIP3 OH2 8690 2.963 -2.857 -3.009 + 794TIP3 H1 8691 2.889 -2.818 -2.960 + 794TIP3 H2 8692 2.920 -2.895 -3.087 + 795TIP3 OH2 8693 3.142 -3.436 -4.108 + 795TIP3 H1 8694 3.084 -3.399 -4.176 + 795TIP3 H2 8695 3.128 -3.370 -4.037 + 796TIP3 OH2 8696 2.963 -3.697 -4.220 + 796TIP3 H1 8697 2.999 -3.621 -4.268 + 796TIP3 H2 8698 3.011 -3.770 -4.260 + 797TIP3 OH2 8699 2.909 -3.586 -3.650 + 797TIP3 H1 8700 2.900 -3.681 -3.665 + 797TIP3 H2 8701 2.872 -3.576 -3.560 + 798TIP3 OH2 8702 1.395 -3.364 -3.280 + 798TIP3 H1 8703 1.420 -3.359 -3.374 + 798TIP3 H2 8704 1.481 -3.386 -3.239 + 799TIP3 OH2 8705 2.971 -3.393 -2.734 + 799TIP3 H1 8706 3.046 -3.454 -2.719 + 799TIP3 H2 8707 3.016 -3.310 -2.755 + 800TIP3 OH2 8708 3.126 -3.584 -2.613 + 800TIP3 H1 8709 3.047 -3.636 -2.637 + 800TIP3 H2 8710 3.196 -3.652 -2.616 + 801TIP3 OH2 8711 2.891 -4.023 -4.341 + 801TIP3 H1 8712 2.950 -4.044 -4.267 + 801TIP3 H2 8713 2.803 -4.044 -4.306 + 802TIP3 OH2 8714 2.886 -3.827 -3.837 + 802TIP3 H1 8715 2.908 -3.922 -3.828 + 802TIP3 H2 8716 2.971 -3.792 -3.870 + 803TIP3 OH2 8717 2.920 -3.774 -3.292 + 803TIP3 H1 8718 3.017 -3.767 -3.294 + 803TIP3 H2 8719 2.905 -3.775 -3.196 + 804TIP3 OH2 8720 2.934 -3.706 -3.006 + 804TIP3 H1 8721 2.850 -3.664 -2.980 + 804TIP3 H2 8722 2.989 -3.629 -3.028 + 805TIP3 OH2 8723 1.381 -3.835 -2.626 + 805TIP3 H1 8724 1.472 -3.859 -2.645 + 805TIP3 H2 8725 1.336 -3.921 -2.630 + 806TIP3 OH2 8726 3.142 -4.281 -2.433 + 806TIP3 H1 8727 3.214 -4.345 -2.447 + 806TIP3 H2 8728 3.151 -4.217 -2.507 + 807TIP3 OH2 8729 2.924 -4.097 -3.823 + 807TIP3 H1 8730 2.948 -4.146 -3.743 + 807TIP3 H2 8731 2.862 -4.159 -3.865 + 808TIP3 OH2 8732 1.456 -3.989 -3.362 + 808TIP3 H1 8733 1.486 -4.082 -3.350 + 808TIP3 H2 8734 1.530 -3.940 -3.322 + 809TIP3 OH2 8735 1.317 -3.729 -3.256 + 809TIP3 H1 8736 1.375 -3.733 -3.334 + 809TIP3 H2 8737 1.354 -3.653 -3.209 + 810TIP3 OH2 8738 3.129 -4.111 -2.644 + 810TIP3 H1 8739 3.044 -4.063 -2.638 + 810TIP3 H2 8740 3.121 -4.147 -2.735 + 811TIP3 OH2 8741 3.141 -4.072 -4.176 + 811TIP3 H1 8742 3.170 -4.146 -4.231 + 811TIP3 H2 8743 3.222 -4.019 -4.169 + 812TIP3 OH2 8744 1.372 -4.098 -3.851 + 812TIP3 H1 8745 1.276 -4.098 -3.871 + 812TIP3 H2 8746 1.408 -4.032 -3.913 + 813TIP3 OH2 8747 2.829 -2.570 -3.640 + 813TIP3 H1 8748 2.877 -2.596 -3.720 + 813TIP3 H2 8749 2.901 -2.532 -3.588 + 814TIP3 OH2 8750 1.349 -4.126 -3.000 + 814TIP3 H1 8751 1.349 -4.220 -2.973 + 814TIP3 H2 8752 1.325 -4.134 -3.093 + 815TIP3 OH2 8753 1.570 -2.897 -2.568 + 815TIP3 H1 8754 1.496 -2.896 -2.630 + 815TIP3 H2 8755 1.526 -2.900 -2.482 + 816TIP3 OH2 8756 1.854 -2.800 -3.001 + 816TIP3 H1 8757 1.822 -2.714 -3.033 + 816TIP3 H2 8758 1.950 -2.789 -3.018 + 817TIP3 OH2 8759 2.306 -2.670 -2.699 + 817TIP3 H1 8760 2.316 -2.685 -2.603 + 817TIP3 H2 8761 2.389 -2.623 -2.720 + 818TIP3 OH2 8762 2.537 -2.516 -2.776 + 818TIP3 H1 8763 2.601 -2.587 -2.796 + 818TIP3 H2 8764 2.563 -2.492 -2.685 + 819TIP3 OH2 8765 2.993 -4.277 -2.854 + 819TIP3 H1 8766 2.943 -4.214 -2.908 + 819TIP3 H2 8767 3.010 -4.345 -2.921 + 820TIP3 OH2 8768 1.590 -2.506 -2.968 + 820TIP3 H1 8769 1.531 -2.443 -3.012 + 820TIP3 H2 8770 1.566 -2.490 -2.876 + 821TIP3 OH2 8771 1.841 -2.524 -3.111 + 821TIP3 H1 8772 1.756 -2.509 -3.066 + 821TIP3 H2 8773 1.840 -2.454 -3.178 + 822TIP3 OH2 8774 2.318 -2.526 -3.155 + 822TIP3 H1 8775 2.278 -2.481 -3.232 + 822TIP3 H2 8776 2.323 -2.453 -3.091 + 823TIP3 OH2 8777 2.557 -2.644 -3.065 + 823TIP3 H1 8778 2.468 -2.620 -3.097 + 823TIP3 H2 8779 2.603 -2.559 -3.071 + 824TIP3 OH2 8780 2.805 -2.434 -3.059 + 824TIP3 H1 8781 2.781 -2.366 -3.123 + 824TIP3 H2 8782 2.831 -2.504 -3.122 + 825TIP3 OH2 8783 1.552 -2.622 -3.273 + 825TIP3 H1 8784 1.546 -2.669 -3.188 + 825TIP3 H2 8785 1.627 -2.668 -3.315 + 826TIP3 OH2 8786 1.753 -2.749 -3.431 + 826TIP3 H1 8787 1.735 -2.841 -3.401 + 826TIP3 H2 8788 1.843 -2.734 -3.395 + 827TIP3 OH2 8789 2.029 -2.700 -3.339 + 827TIP3 H1 8790 2.046 -2.794 -3.361 + 827TIP3 H2 8791 2.034 -2.704 -3.243 + 828TIP3 OH2 8792 2.357 -4.112 -3.411 + 828TIP3 H1 8793 2.295 -4.182 -3.382 + 828TIP3 H2 8794 2.417 -4.162 -3.469 + 829TIP3 OH2 8795 2.886 -4.329 -3.364 + 829TIP3 H1 8796 2.945 -4.288 -3.430 + 829TIP3 H2 8797 2.798 -4.306 -3.396 + 830TIP3 OH2 8798 3.081 -4.225 -3.583 + 830TIP3 H1 8799 3.134 -4.246 -3.660 + 830TIP3 H2 8800 3.100 -4.130 -3.569 + 831TIP3 OH2 8801 1.594 -4.284 -3.682 + 831TIP3 H1 8802 1.500 -4.300 -3.697 + 831TIP3 H2 8803 1.624 -4.366 -3.641 + 832TIP3 OH2 8804 1.456 -4.282 -4.068 + 832TIP3 H1 8805 1.505 -4.228 -4.133 + 832TIP3 H2 8806 1.416 -4.214 -4.012 + 833TIP3 OH2 8807 2.043 -4.231 -3.658 + 833TIP3 H1 8808 2.139 -4.234 -3.669 + 833TIP3 H2 8809 2.027 -4.290 -3.583 + 834TIP3 OH2 8810 2.598 -4.265 -3.515 + 834TIP3 H1 8811 2.630 -4.263 -3.606 + 834TIP3 H2 8812 2.583 -4.359 -3.499 + 835TIP3 OH2 8813 2.705 -4.271 -3.917 + 835TIP3 H1 8814 2.631 -4.214 -3.943 + 835TIP3 H2 8815 2.667 -4.359 -3.919 + 836TIP3 OH2 8816 1.483 -2.695 -3.966 + 836TIP3 H1 8817 1.411 -2.698 -4.032 + 836TIP3 H2 8818 1.482 -2.602 -3.942 + 837TIP3 OH2 8819 1.642 -4.121 -4.226 + 837TIP3 H1 8820 1.705 -4.164 -4.285 + 837TIP3 H2 8821 1.702 -4.062 -4.176 + 838TIP3 OH2 8822 2.166 -4.057 -3.986 + 838TIP3 H1 8823 2.176 -4.142 -3.939 + 838TIP3 H2 8824 2.185 -3.991 -3.917 + 839TIP3 OH2 8825 2.349 -2.529 -4.147 + 839TIP3 H1 8826 2.447 -2.517 -4.139 + 839TIP3 H2 8827 2.347 -2.591 -4.222 + 840TIP3 OH2 8828 3.022 -2.615 -3.880 + 840TIP3 H1 8829 2.994 -2.697 -3.926 + 840TIP3 H2 8830 3.000 -2.546 -3.945 + 841TIP3 OH2 8831 1.556 -4.178 -2.731 + 841TIP3 H1 8832 1.509 -4.257 -2.701 + 841TIP3 H2 8833 1.644 -4.216 -2.743 + 842TIP3 OH2 8834 1.849 -4.279 -2.468 + 842TIP3 H1 8835 1.936 -4.306 -2.506 + 842TIP3 H2 8836 1.824 -4.357 -2.417 + 843TIP3 OH2 8837 1.685 -2.587 -4.232 + 843TIP3 H1 8838 1.639 -2.565 -4.150 + 843TIP3 H2 8839 1.745 -2.657 -4.206 + 844TIP3 OH2 8840 2.963 -2.735 -2.643 + 844TIP3 H1 8841 2.889 -2.757 -2.703 + 844TIP3 H2 8842 2.939 -2.644 -2.617 + 845TIP3 OH2 8843 4.215 -3.463 -3.312 + 845TIP3 H1 8844 4.292 -3.430 -3.262 + 845TIP3 H2 8845 4.246 -3.459 -3.403 + 846TIP3 OH2 8846 3.516 -3.466 -3.153 + 846TIP3 H1 8847 3.516 -3.538 -3.088 + 846TIP3 H2 8848 3.586 -3.409 -3.118 + 847TIP3 OH2 8849 3.577 -2.999 -3.286 + 847TIP3 H1 8850 3.554 -3.082 -3.331 + 847TIP3 H2 8851 3.673 -3.001 -3.290 + 848TIP3 OH2 8852 3.282 -3.664 -3.764 + 848TIP3 H1 8853 3.247 -3.575 -3.748 + 848TIP3 H2 8854 3.206 -3.707 -3.806 + 849TIP3 OH2 8855 3.358 -3.418 -3.583 + 849TIP3 H1 8856 3.378 -3.496 -3.528 + 849TIP3 H2 8857 3.445 -3.396 -3.620 + 850TIP3 OH2 8858 4.120 -3.172 -3.253 + 850TIP3 H1 8859 4.146 -3.245 -3.311 + 850TIP3 H2 8860 4.204 -3.150 -3.210 + 851TIP3 OH2 8861