# HG changeset patch # User chemteam # Date 1643303874 0 # Node ID 3de1359b86cc1daa510da8865caf1eb707fb93fe "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1" diff -r 000000000000 -r 3de1359b86cc macros.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,582 @@ + + 21.10 + + + ambertools + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.1002/jcc.20290 + + @misc{ambertools, author = {D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A. + Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, + J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman }, year = {2018}, title = {AMBER 2018}, publisher = {University of California, San Francisco}, url = + {http://ambermd.org/CiteAmber.php}, } + + + + + 10.1021/ct300418h + + diff -r 000000000000 -r 3de1359b86cc parmconv.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/parmconv.py Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,82 @@ +import argparse +import io +import sys +from contextlib import redirect_stdout + +import parmed +from parmed import amber, gromacs +from parmed.tools.changeradii import ChRad + + +def parse_command_line(argv): + parser = argparse.ArgumentParser() + parser.add_argument('--istr', help='input structure', required=True) + parser.add_argument('--itop', help='input topology file', required=True) + parser.add_argument('--istripmask', help='stripmask') + parser.add_argument('--iradii', required=True, help='parmed radii are \ + GB_RADII amber6,bondi, mbondi, mbondi2, mbondi3') + parser.add_argument('--removedihe', action='store_true', + default=False, help='remove dihedrals with zero \ + periodicity') + parser.add_argument('--removebox', action='store_true', + default=False, help='remove periodic box info') + parser.add_argument('--o_prmtop', help='AMBER output topology', + required=True) + return parser.parse_args() + + +def get_ids(dihedrals): + """ + goes through dihedrals and looks for any with per=0. + returns a reverse sorted list of ids to be removed. + """ + indices = [] + for k, v in enumerate(dihedrals): + f = io.StringIO() + with redirect_stdout(f): + print(v) + if f.getvalue().find("per=0") != -1: + indices.append(k) + indices.sort(reverse=True) + return indices + + +args = parse_command_line(sys.argv) + +gmx_top = gromacs.GromacsTopologyFile(args.itop) +gmx_gro = gromacs.GromacsGroFile.parse(args.istr) + +if not args.removebox: + # keep box info + gmx_top.box = gmx_gro.box + gmx_top.positions = gmx_gro.positions + + +if args.removedihe: + ids_to_remove = get_ids(gmx_top.dihedrals) + print("Original number of dihedrals %i" % len(gmx_top.dihedrals)) + for i in ids_to_remove: + gmx_top.dihedrals.pop(i) + print("Update number of dihedrals %i" % len(gmx_top.dihedrals)) + +if args.istripmask is not None: + if args.istripmask == "": + pass + else: + gmx_top.strip(args.istripmask) + +radii = str(args.iradii) +parmed.tools.changeRadii(gmx_top, radii) +amb_prm = amber.AmberParm.from_structure(gmx_top) +parmed.tools.changeRadii(amb_prm, radii) + +if args.removebox: + amb_prm.pointers['IFBOX'] = 0 + +ChRad(amb_prm, radii) +for i, atom in enumerate(amb_prm.atoms): + amb_prm.parm_data['RADII'][i] = atom.solvent_radius + amb_prm.parm_data['SCREEN'][i] = atom.screen + + +amb_prm.write_parm(args.o_prmtop) diff -r 000000000000 -r 3de1359b86cc template_mmpbsa_mmgbsa.j2 --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/template_mmpbsa_mmgbsa.j2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,21 @@ +# Template for mmpbsa in Galaxy +# +&general +startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }}, +verbose=2, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }}, netcdf=1 +/ +{% if calcdetails.gb_pb_calc.calctype == 'gb' %} +&gb +igb={{ calcdetails.gb_pb_calc.igb }}, saltcon={{ calcdetails.gb_pb_calc.saltcon }}, surfoff={{ calcdetails.gb_pb_calc.surfoff }}, molsurf={{ calcdetails.gb_pb_calc.molsurf | int}}, probe={{ calcdetails.gb_pb_calc.probe }}, msoffset={{ calcdetails.gb_pb_calc.msoffset }} +/ +{% elif calcdetails.gb_pb_calc.calctype == 'pb' %} +&pb +istrng={{ calcdetails.gb_pb_calc.istrng }}, fillratio={{ calcdetails.gb_pb_calc.fillratio }}, inp={{ calcdetails.gb_pb_calc.inp }}, radiopt={{ calcdetails.gb_pb_calc.radiopt }}, cavity_offset={{ calcdetails.gb_pb_calc.cavity_offset }}, scale={{ calcdetails.gb_pb_calc.scale }}, linit={{ calcdetails.gb_pb_calc.linit }}, prbrad={{ calcdetails.gb_pb_calc.prbrad }} +/ +{% endif %} +{% if calcdetails.decomposition.decomposition == 'yes' %} +&decomp +csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }}, +/ +{% endif %} + diff -r 000000000000 -r 3de1359b86cc template_parmconv.j2 --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/template_parmconv.j2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,14 @@ +# Template for parmconv in Galaxy +{% if fmt == 'AMBER' %} +parm {{ top_in }} +{% elif fmt == 'GROMACS' %} +gromber {{ top_in }} {{str_in}} +{% elif fmt == 'CHARMM' %} +chamber {{ top_in }} {{str_in}} +{% else %} +parm {{ top_in }} +{% endif %} +strip {{ stripmask }} +summary +outparm {{ prmtop_out }} +quit diff -r 000000000000 -r 3de1359b86cc test-data/1err_desolvated_mini.nc Binary file test-data/1err_desolvated_mini.nc has changed diff -r 000000000000 -r 3de1359b86cc test-data/JZ4.mol2 --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/JZ4.mol2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,52 @@ +@MOLECULE +/data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat + 22 22 0 0 0 +SMALL +GASTEIGER + +@ATOM + 1 C4 0.7939 1.3702 2.1983 C.3 167 JZ4167 -0.0650 + 2 C7 6.5984 0.4172 2.4451 C.ar 167 JZ4167 -0.0613 + 3 C8 7.3182 0.9119 1.3612 C.ar 167 JZ4167 -0.0583 + 4 C9 6.6461 1.3322 0.2147 C.ar 167 JZ4167 -0.0199 + 5 C10 5.2522 1.2617 0.1608 C.ar 167 JZ4167 0.1200 + 6 C11 5.2053 0.3427 2.3837 C.ar 167 JZ4167 -0.0551 + 7 C12 4.5084 0.7745 1.2426 C.ar 167 JZ4167 -0.0060 + 8 C13 3.0004 0.6682 1.1973 C.3 167 JZ4167 -0.0245 + 9 C14 2.3079 1.4796 2.2975 C.3 167 JZ4167 -0.0518 + 10 OAB 4.5987 1.6713 -0.9677 O.3 167 JZ4167 -0.5065 + 11 H 0.3197 1.9287 3.0114 H 167 JZ4167 0.0230 + 12 H 0.4705 0.3267 2.2700 H 167 JZ4167 0.0230 + 13 H 0.4322 1.7786 1.2494 H 167 JZ4167 0.0230 + 14 H 7.1195 0.0849 3.3395 H 167 JZ4167 0.0618 + 15 H 8.4028 0.9664 1.4088 H 167 JZ4167 0.0619 + 16 H 7.2222 1.7087 -0.6246 H 167 JZ4167 0.0654 + 17 H 4.6638 -0.0590 3.2368 H 167 JZ4167 0.0621 + 18 H 2.7296 -0.3918 1.2845 H 167 JZ4167 0.0314 + 19 H 2.6172 0.9976 0.2247 H 167 JZ4167 0.0314 + 20 H 2.6004 2.5342 2.2276 H 167 JZ4167 0.0266 + 21 H 2.6177 1.1288 3.2886 H 167 JZ4167 0.0266 + 22 H 5.2561 1.9626 -1.6199 H 167 JZ4167 0.2921 +@BOND + 1 4 3 ar + 2 4 5 ar + 3 3 2 ar + 4 10 5 1 + 5 5 7 ar + 6 2 6 ar + 7 7 6 ar + 8 7 8 1 + 9 8 9 1 + 10 9 1 1 + 11 1 11 1 + 12 1 12 1 + 13 1 13 1 + 14 2 14 1 + 15 3 15 1 + 16 4 16 1 + 17 6 17 1 + 18 8 18 1 + 19 8 19 1 + 20 9 20 1 + 21 9 21 1 + 22 10 22 1 diff -r 000000000000 -r 3de1359b86cc test-data/LigA.mol2 --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA.mol2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,61 @@ +@MOLECULE +LigA +24 24 1 0 0 +SMALL +USER_CHARGES + + +@ATOM + 1 C 49.2110 26.9920 85.5530 C.2 1 <1> -0.3000 + 2 H 49.1050 28.0330 85.7020 H 1 <1> 0.1500 + 3 H 48.8320 26.6060 84.6410 H 1 <1> 0.1500 + 4 C 49.8460 26.1960 86.4430 C.2 1 <1> -0.1733 + 5 C 50.0590 24.7460 86.2630 C.2 1 <1> 1.0500 + 6 O 50.4810 24.0440 87.2160 O.co2 1 <1> -0.9000 + 7 O 49.8330 24.2110 85.1490 O.co2 1 <1> -0.9000 + 8 O 50.3730 26.8140 87.5890 O.3 1 <1> -0.3567 + 9 C 51.7280 27.3660 87.5930 C.3 1 <1> 0.3382 + 10 H 51.8840 27.9250 88.5040 H 1 <1> 0.0800 + 11 C 51.8170 28.2920 86.3980 C.2 1 <1> -0.2882 + 12 H 51.3990 29.2560 86.5300 H 1 <1> 0.1500 + 13 C 52.1840 27.8630 85.1670 C.2 1 <1> -0.2500 + 14 C 52.8190 26.5610 85.0450 C.2 1 <1> -0.1500 + 15 H 53.0370 26.2220 84.0630 H 1 <1> 0.1500 + 16 C 53.1170 25.8090 86.1190 C.2 1 <1> -0.2882 + 17 H 53.5700 24.8590 86.0130 H 1 <1> 0.1500 + 18 C 52.7610 26.1980 87.5410 C.3 1 <1> 0.3382 + 19 H 52.3530 25.3480 88.0710 H 1 <1> 0.0800 + 20 O 54.0020 26.6280 88.1730 O.3 1 <1> -0.6800 + 21 H 54.4570 27.1880 87.5220 H 1 <1> 0.4000 + 22 C 51.9410 28.6780 83.9640 C.2 1 <1> 1.0500 + 23 O 51.9100 29.9280 84.0860 O.co2 1 <1> -0.9000 + 24 O 51.8570 28.1570 82.8230 O.co2 1 <1> -0.9000 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 2 + 4 4 5 1 + 5 4 8 1 + 6 5 6 ar + 7 5 7 ar + 8 8 9 1 + 9 9 10 1 + 10 9 11 1 + 11 9 18 1 + 12 11 12 1 + 13 11 13 2 + 14 13 14 1 + 15 13 22 1 + 16 14 15 1 + 17 14 16 2 + 18 16 17 1 + 19 16 18 1 + 20 18 19 1 + 21 18 20 1 + 22 20 21 1 + 23 22 23 ar + 24 22 24 ar +@SUBSTRUCTURE + 1 **** 13 GROUP 4 **** **** 0 + +# MOE 2016.08 (io_trps.svl 2016.04) diff -r 000000000000 -r 3de1359b86cc test-data/LigA.pdb --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA.pdb Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,26 @@ +CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1 +ATOM 1 C <1> X 1 49.211 26.992 85.553 0.00 0.00 +ATOM 2 H <1> X 1 49.105 28.033 85.702 0.00 0.00 +ATOM 3 H <1> X 1 48.832 26.606 84.641 0.00 0.00 +ATOM 4 C <1> X 1 49.846 26.196 86.443 0.00 0.00 +ATOM 5 C <1> X 1 50.059 24.746 86.263 0.00 0.00 +ATOM 6 O <1> X 1 50.481 24.044 87.216 0.00 0.00 +ATOM 7 O <1> X 1 49.833 24.211 85.149 0.00 0.00 +ATOM 8 O <1> X 1 50.373 26.814 87.589 0.00 0.00 +ATOM 9 C <1> X 1 51.728 27.366 87.593 0.00 0.00 +ATOM 10 H <1> X 1 51.884 27.925 88.504 0.00 0.00 +ATOM 11 C <1> X 1 51.817 28.292 86.398 0.00 0.00 +ATOM 12 H <1> X 1 51.399 29.256 86.530 0.00 0.00 +ATOM 13 C <1> X 1 52.184 27.863 85.167 0.00 0.00 +ATOM 14 C <1> X 1 52.819 26.561 85.045 0.00 0.00 +ATOM 15 H <1> X 1 53.037 26.222 84.063 0.00 0.00 +ATOM 16 C <1> X 1 53.117 25.809 86.119 0.00 0.00 +ATOM 17 H <1> X 1 53.570 24.859 86.013 0.00 0.00 +ATOM 18 C <1> X 1 52.761 26.198 87.541 0.00 0.00 +ATOM 19 H <1> X 1 52.353 25.348 88.071 0.00 0.00 +ATOM 20 O <1> X 1 54.002 26.628 88.173 0.00 0.00 +ATOM 21 H <1> X 1 54.457 27.188 87.522 0.00 0.00 +ATOM 22 C <1> X 1 51.941 28.678 83.964 0.00 0.00 +ATOM 23 O <1> X 1 51.910 29.928 84.086 0.00 0.00 +ATOM 24 O <1> X 1 51.857 28.157 82.823 0.00 0.00 +END diff -r 000000000000 -r 3de1359b86cc test-data/LigA_output.mol2 --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_output.mol2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,59 @@ +@MOLECULE +MOL + 24 24 1 0 0 +SMALL +bcc + + +@ATOM + 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.311000 + 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.109500 + 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.109500 + 4 C1 49.8460 26.1960 86.4430 ce 1 MOL 0.022900 + 5 C2 50.0590 24.7460 86.2630 ce 1 MOL 0.384200 + 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.575500 + 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.575500 + 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.351900 + 9 C3 51.7280 27.3660 87.5930 c3 1 MOL 0.157300 + 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.051700 + 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.174200 + 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.141000 + 13 C5 52.1840 27.8630 85.1670 ce 1 MOL -0.149200 + 14 C6 52.8190 26.5610 85.0450 ce 1 MOL -0.081000 + 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.142000 + 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.248200 + 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.104000 + 18 C8 52.7610 26.1980 87.5410 c3 1 MOL 0.131300 + 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.151700 + 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.611800 + 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.374000 + 22 C9 51.9410 28.6780 83.9640 ce 1 MOL 0.376200 + 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.587000 + 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.587000 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 2 + 4 4 5 1 + 5 4 8 1 + 6 5 6 2 + 7 5 7 1 + 8 8 9 1 + 9 9 10 1 + 10 9 11 1 + 11 9 18 1 + 12 11 12 1 + 13 11 13 2 + 14 13 14 1 + 15 13 22 1 + 16 14 15 1 + 17 14 16 2 + 18 16 17 1 + 19 16 18 1 + 20 18 19 1 + 21 18 20 1 + 22 20 21 1 + 23 22 23 2 + 24 22 24 1 +@SUBSTRUCTURE + 1 MOL 1 TEMP 0 **** **** 0 ROOT diff -r 000000000000 -r 3de1359b86cc test-data/LigA_output.pdb --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_output.pdb Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,24 @@ +ATOM 1 C MOL 1 49.211 26.992 85.553 1.00 0.00 C +ATOM 2 H MOL 1 49.105 28.033 85.702 1.00 0.00 H +ATOM 3 H1 MOL 1 48.832 26.606 84.641 1.00 0.00 H +ATOM 4 C1 MOL 1 49.846 26.196 86.443 1.00 0.00 C +ATOM 5 C2 MOL 1 50.059 24.746 86.263 1.00 0.00 C +ATOM 6 O MOL 1 50.481 24.044 87.216 1.00 0.00 O +ATOM 7 O1 MOL 1 49.833 24.211 85.149 1.00 0.00 O +ATOM 8 O2 MOL 1 50.373 26.814 87.589 1.00 0.00 O +ATOM 9 C3 MOL 1 51.728 27.366 87.593 1.00 0.00 C +ATOM 10 H2 MOL 1 51.884 27.925 88.504 1.00 0.00 H +ATOM 11 C4 MOL 1 51.817 28.292 86.398 1.00 0.00 C +ATOM 12 H3 MOL 1 51.399 29.256 86.530 1.00 0.00 H +ATOM 13 C5 MOL 1 52.184 27.863 85.167 1.00 0.00 C +ATOM 14 C6 MOL 1 52.819 26.561 85.045 1.00 0.00 C +ATOM 15 H4 MOL 1 53.037 26.222 84.063 1.00 0.00 H +ATOM 16 C7 MOL 1 53.117 25.809 86.119 1.00 0.00 C +ATOM 17 H5 MOL 1 53.570 24.859 86.013 1.00 0.00 H +ATOM 18 C8 MOL 1 52.761 26.198 87.541 1.00 0.00 C +ATOM 19 H6 MOL 1 52.353 25.348 88.071 1.00 0.00 H +ATOM 20 O3 MOL 1 54.002 26.628 88.173 1.00 0.00 O +ATOM 21 H7 MOL 1 54.457 27.188 87.522 1.00 0.00 H +ATOM 22 C9 MOL 1 51.941 28.678 83.964 1.00 0.00 C +ATOM 23 O4 MOL 1 51.910 29.928 84.086 1.00 0.00 O +ATOM 24 O5 MOL 1 51.857 28.157 82.823 1.00 0.00 O diff -r 000000000000 -r 3de1359b86cc test-data/LigA_output.top --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_output.top Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,239 @@ +; base_GMX.itp created by acpype (v: 2020-10-24T12:16:34CEST) on Tue Feb 16 21:55:09 2021 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 + ce ce 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 + os os 0.00000 0.00000 A 3.00001e-01 7.11280e-01 ; 1.68 0.1700 + c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 + h1 h1 0.00000 0.00000 A 2.47135e-01 6.56888e-02 ; 1.39 0.0157 + oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104 + ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000 + +[ moleculetype ] +;name nrexcl + base 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 c2 1 MOL C 1 -0.311000 12.01000 ; qtot -0.311 + 2 ha 1 MOL H 2 0.109500 1.00800 ; qtot -0.202 + 3 ha 1 MOL H1 3 0.109500 1.00800 ; qtot -0.092 + 4 ce 1 MOL C1 4 0.022900 12.01000 ; qtot -0.069 + 5 c 1 MOL C2 5 0.384200 12.01000 ; qtot 0.315 + 6 o 1 MOL O 6 -0.575500 16.00000 ; qtot -0.260 + 7 o 1 MOL O1 7 -0.575500 16.00000 ; qtot -0.836 + 8 os 1 MOL O2 8 -0.351900 16.00000 ; qtot -1.188 + 9 c3 1 MOL C3 9 0.157300 12.01000 ; qtot -1.031 + 10 h1 1 MOL H2 10 0.051700 1.00800 ; qtot -0.979 + 11 c2 1 MOL C4 11 -0.174200 12.01000 ; qtot -1.153 + 12 ha 1 MOL H3 12 0.141000 1.00800 ; qtot -1.012 + 13 ce 1 MOL C5 13 -0.149200 12.01000 ; qtot -1.161 + 14 ce 1 MOL C6 14 -0.081000 12.01000 ; qtot -1.242 + 15 ha 1 MOL H4 15 0.142000 1.00800 ; qtot -1.100 + 16 c2 1 MOL C7 16 -0.248200 12.01000 ; qtot -1.348 + 17 ha 1 MOL H5 17 0.104000 1.00800 ; qtot -1.244 + 18 c3 1 MOL C8 18 0.131300 12.01000 ; qtot -1.113 + 19 h1 1 MOL H6 19 0.151700 1.00800 ; qtot -0.961 + 20 oh 1 MOL O3 20 -0.614800 16.00000 ; qtot -1.576 + 21 ho 1 MOL H7 21 0.374000 1.00800 ; qtot -1.202 + 22 c 1 MOL C9 22 0.376200 12.01000 ; qtot -0.826 + 23 o 1 MOL O4 23 -0.587000 16.00000 ; qtot -1.413 + 24 o 1 MOL O5 24 -0.587000 16.00000 ; qtot -2.000 + +[ bonds ] +; ai aj funct r k + 1 2 1 1.0879e-01 2.8711e+05 ; C - H + 1 3 1 1.0879e-01 2.8711e+05 ; C - H1 + 1 4 1 1.3461e-01 4.5798e+05 ; C - C1 + 4 5 1 1.4825e-01 2.9665e+05 ; C1 - C2 + 4 8 1 1.3710e-01 3.1372e+05 ; C1 - O2 + 5 6 1 1.2183e-01 5.3363e+05 ; C2 - O + 5 7 1 1.2183e-01 5.3363e+05 ; C2 - O1 + 8 9 1 1.4316e-01 2.5824e+05 ; O2 - C3 + 9 10 1 1.0969e-01 2.7665e+05 ; C3 - H2 + 9 11 1 1.5095e-01 2.7347e+05 ; C3 - C4 + 9 18 1 1.5375e-01 2.5179e+05 ; C3 - C8 + 11 12 1 1.0879e-01 2.8711e+05 ; C4 - H3 + 11 13 1 1.3461e-01 4.5798e+05 ; C4 - C5 + 13 14 1 1.4574e-01 3.2033e+05 ; C5 - C6 + 13 22 1 1.4825e-01 2.9665e+05 ; C5 - C9 + 14 15 1 1.0883e-01 2.8660e+05 ; C6 - H4 + 14 16 1 1.3461e-01 4.5798e+05 ; C6 - C7 + 16 17 1 1.0879e-01 2.8711e+05 ; C7 - H5 + 16 18 1 1.5095e-01 2.7347e+05 ; C7 - C8 + 18 19 1 1.0969e-01 2.7665e+05 ; C8 - H6 + 18 20 1 1.4233e-01 2.6501e+05 ; C8 - O3 + 20 21 1 9.7300e-02 3.1079e+05 ; O3 - H7 + 22 23 1 1.2183e-01 5.3363e+05 ; C9 - O4 + 22 24 1 1.2183e-01 5.3363e+05 ; C9 - O5 + +[ pairs ] +; ai aj funct + 1 6 1 ; C - O + 1 7 1 ; C - O1 + 1 9 1 ; C - C3 + 2 5 1 ; H - C2 + 2 8 1 ; H - O2 + 3 5 1 ; H1 - C2 + 3 8 1 ; H1 - O2 + 4 10 1 ; C1 - H2 + 4 11 1 ; C1 - C4 + 4 18 1 ; C1 - C8 + 5 9 1 ; C2 - C3 + 6 8 1 ; O - O2 + 7 8 1 ; O1 - O2 + 8 12 1 ; O2 - H3 + 8 13 1 ; O2 - C5 + 8 16 1 ; O2 - C7 + 8 19 1 ; O2 - H6 + 8 20 1 ; O2 - O3 + 9 14 1 ; C3 - C6 + 9 17 1 ; C3 - H5 + 9 21 1 ; C3 - H7 + 9 22 1 ; C3 - C9 + 10 12 1 ; H2 - H3 + 10 13 1 ; H2 - C5 + 10 16 1 ; H2 - C7 + 10 19 1 ; H2 - H6 + 10 20 1 ; H2 - O3 + 11 15 1 ; C4 - H4 + 11 16 1 ; C4 - C7 + 11 19 1 ; C4 - H6 + 11 20 1 ; C4 - O3 + 11 23 1 ; C4 - O4 + 11 24 1 ; C4 - O5 + 12 14 1 ; H3 - C6 + 12 18 1 ; H3 - C8 + 12 22 1 ; H3 - C9 + 13 17 1 ; C5 - H5 + 13 18 1 ; C5 - C8 + 14 19 1 ; C6 - H6 + 14 20 1 ; C6 - O3 + 14 23 1 ; C6 - O4 + 14 24 1 ; C6 - O5 + 15 17 1 ; H4 - H5 + 15 18 1 ; H4 - C8 + 15 22 1 ; H4 - C9 + 16 21 1 ; C7 - H7 + 16 22 1 ; C7 - C9 + 17 19 1 ; H5 - H6 + 17 20 1 ; H5 - O3 + 19 21 1 ; H6 - H7 + +[ angles ] +; ai aj ak funct theta cth + 1 4 5 1 1.2042e+02 5.4810e+02 ; C - C1 - C2 + 1 4 8 1 1.2370e+02 5.8660e+02 ; C - C1 - O2 + 2 1 3 1 1.1690e+02 3.1882e+02 ; H - C - H1 + 2 1 4 1 1.2045e+02 4.1422e+02 ; H - C - C1 + 3 1 4 1 1.2045e+02 4.1422e+02 ; H1 - C - C1 + 4 5 6 1 1.2320e+02 5.7572e+02 ; C1 - C2 - O + 4 5 7 1 1.2320e+02 5.7572e+02 ; C1 - C2 - O1 + 4 8 9 1 1.1609e+02 5.2718e+02 ; C1 - O2 - C3 + 5 4 8 1 1.1467e+02 5.7404e+02 ; C2 - C1 - O2 + 6 5 7 1 1.3025e+02 6.5187e+02 ; O - C2 - O1 + 8 9 10 1 1.0978e+02 4.2509e+02 ; O2 - C3 - H2 + 8 9 11 1 1.0856e+02 5.7321e+02 ; O2 - C3 - C4 + 8 9 18 1 1.0797e+02 5.6902e+02 ; O2 - C3 - C8 + 9 11 12 1 1.1568e+02 3.8409e+02 ; C3 - C4 - H3 + 9 11 13 1 1.2315e+02 5.3555e+02 ; C3 - C4 - C5 + 9 18 16 1 1.1156e+02 5.3053e+02 ; C3 - C8 - C7 + 9 18 19 1 1.0956e+02 3.8828e+02 ; C3 - C8 - H6 + 9 18 20 1 1.1019e+02 5.6484e+02 ; C3 - C8 - O3 + 10 9 11 1 1.0996e+02 3.9413e+02 ; H2 - C3 - C4 + 10 9 18 1 1.0956e+02 3.8828e+02 ; H2 - C3 - C8 + 11 9 18 1 1.1156e+02 5.3053e+02 ; C4 - C3 - C8 + 11 13 14 1 1.2326e+02 5.4727e+02 ; C4 - C5 - C6 + 11 13 22 1 1.2042e+02 5.4810e+02 ; C4 - C5 - C9 + 12 11 13 1 1.2045e+02 4.1422e+02 ; H3 - C4 - C5 + 13 14 15 1 1.1665e+02 3.9497e+02 ; C5 - C6 - H4 + 13 14 16 1 1.2326e+02 5.4727e+02 ; C5 - C6 - C7 + 13 22 23 1 1.2320e+02 5.7572e+02 ; C5 - C9 - O4 + 13 22 24 1 1.2320e+02 5.7572e+02 ; C5 - C9 - O5 + 14 13 22 1 1.2098e+02 5.2802e+02 ; C6 - C5 - C9 + 14 16 17 1 1.2045e+02 4.1422e+02 ; C6 - C7 - H5 + 14 16 18 1 1.2315e+02 5.3555e+02 ; C6 - C7 - C8 + 15 14 16 1 1.1994e+02 4.1505e+02 ; H4 - C6 - C7 + 16 18 19 1 1.0996e+02 3.9413e+02 ; C7 - C8 - H6 + 16 18 20 1 1.1035e+02 5.7070e+02 ; C7 - C8 - O3 + 17 16 18 1 1.1568e+02 3.8409e+02 ; H5 - C7 - C8 + 18 20 21 1 1.0726e+02 3.9664e+02 ; C8 - O3 - H7 + 19 18 20 1 1.1026e+02 4.2593e+02 ; H6 - C8 - O3 + 23 22 24 1 1.3025e+02 6.5187e+02 ; O4 - C9 - O5 + +[ dihedrals ] ; propers +; for gromacs 4.5 or higher, using funct 9 +; i j k l func phase kd pn + 1 4 5 6 9 180.00 9.10020 2 ; C- C1- C2- O + 1 4 5 7 9 180.00 9.10020 2 ; C- C1- C2- O1 + 1 4 8 9 9 180.00 4.39320 2 ; C- C1- O2- C3 + 2 1 4 5 9 180.00 27.82360 2 ; H- C- C1- C2 + 2 1 4 8 9 180.00 27.82360 2 ; H- C- C1- O2 + 3 1 4 5 9 180.00 27.82360 2 ; H1- C- C1- C2 + 3 1 4 8 9 180.00 27.82360 2 ; H1- C- C1- O2 + 4 8 9 10 9 0.00 1.60387 3 ; C1- O2- C3- H2 + 4 8 9 11 9 0.00 1.60387 3 ; C1- O2- C3- C4 + 4 8 9 18 9 0.00 1.60387 3 ; C1- O2- C3- C8 + 5 4 8 9 9 180.00 4.39320 2 ; C2- C1- O2- C3 + 6 5 4 8 9 180.00 9.10020 2 ; O- C2- C1- O2 + 7 5 4 8 9 180.00 9.10020 2 ; O1- C2- C1- O2 + 8 9 11 12 9 0.00 0.00000 0 ; O2- C3- C4- H3 + 8 9 11 13 9 0.00 0.00000 0 ; O2- C3- C4- C5 + 8 9 18 16 9 0.00 0.65084 3 ; O2- C3- C8- C7 + 8 9 18 19 9 0.00 0.00000 0 ; O2- C3- C8- H6 + 8 9 18 19 9 0.00 1.04600 1 ; O2- C3- C8- H6 + 8 9 18 20 9 0.00 0.60250 3 ; O2- C3- C8- O3 + 8 9 18 20 9 0.00 4.91620 2 ; O2- C3- C8- O3 + 9 11 13 14 9 180.00 27.82360 2 ; C3- C4- C5- C6 + 9 11 13 22 9 180.00 27.82360 2 ; C3- C4- C5- C9 + 9 18 16 14 9 0.00 0.00000 0 ; C3- C8- C7- C6 + 9 18 16 17 9 0.00 0.00000 0 ; C3- C8- C7- H5 + 9 18 20 21 9 0.00 0.66944 3 ; C3- C8- O3- H7 + 9 18 20 21 9 0.00 1.04600 1 ; C3- C8- O3- H7 + 10 9 11 12 9 0.00 0.00000 0 ; H2- C3- C4- H3 + 10 9 11 13 9 0.00 0.00000 0 ; H2- C3- C4- C5 + 10 9 18 16 9 0.00 0.65084 3 ; H2- C3- C8- C7 + 10 9 18 19 9 0.00 0.65084 3 ; H2- C3- C8- H6 + 10 9 18 20 9 0.00 0.00000 0 ; H2- C3- C8- O3 + 10 9 18 20 9 0.00 1.04600 1 ; H2- C3- C8- O3 + 11 9 18 16 9 0.00 0.65084 3 ; C4- C3- C8- C7 + 11 9 18 19 9 0.00 0.65084 3 ; C4- C3- C8- H6 + 11 9 18 20 9 0.00 0.65084 3 ; C4- C3- C8- O3 + 11 13 14 15 9 180.00 4.18400 2 ; C4- C5- C6- H4 + 11 13 14 16 9 180.00 4.18400 2 ; C4- C5- C6- C7 + 11 13 22 23 9 180.00 9.10020 2 ; C4- C5- C9- O4 + 11 13 22 24 9 180.00 9.10020 2 ; C4- C5- C9- O5 + 12 11 9 18 9 0.00 0.00000 0 ; H3- C4- C3- C8 + 12 11 13 14 9 180.00 27.82360 2 ; H3- C4- C5- C6 + 12 11 13 22 9 180.00 27.82360 2 ; H3- C4- C5- C9 + 13 11 9 18 9 0.00 0.00000 0 ; C5- C4- C3- C8 + 13 14 16 17 9 180.00 27.82360 2 ; C5- C6- C7- H5 + 13 14 16 18 9 180.00 27.82360 2 ; C5- C6- C7- C8 + 14 13 22 23 9 180.00 9.10020 2 ; C6- C5- C9- O4 + 14 13 22 24 9 180.00 9.10020 2 ; C6- C5- C9- O5 + 14 16 18 19 9 0.00 0.00000 0 ; C6- C7- C8- H6 + 14 16 18 20 9 0.00 0.00000 0 ; C6- C7- C8- O3 + 15 14 13 22 9 180.00 4.18400 2 ; H4- C6- C5- C9 + 15 14 16 17 9 180.00 27.82360 2 ; H4- C6- C7- H5 + 15 14 16 18 9 180.00 27.82360 2 ; H4- C6- C7- C8 + 16 14 13 22 9 180.00 4.18400 2 ; C7- C6- C5- C9 + 16 18 20 21 9 0.00 0.69733 3 ; C7- C8- O3- H7 + 17 16 18 19 9 0.00 0.00000 0 ; H5- C7- C8- H6 + 17 16 18 20 9 0.00 0.00000 0 ; H5- C7- C8- O3 + 19 18 20 21 9 0.00 0.69733 3 ; H6- C8- O3- H7 + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 3 1 2 4 4 180.00 4.60240 2 ; H1- C- H- C1 + 4 6 5 7 4 180.00 4.60240 2 ; C1- O- C2- O1 + 5 1 4 8 4 180.00 4.60240 2 ; C2- C- C1- O2 + 9 13 11 12 4 180.00 4.60240 2 ; C3- C5- C4- H3 + 13 23 22 24 4 180.00 4.60240 2 ; C5- O4- C9- O5 + 16 13 14 15 4 180.00 4.60240 2 ; C7- C5- C6- H4 + 18 14 16 17 4 180.00 4.60240 2 ; C8- C6- C7- H5 + 22 11 13 14 4 180.00 4.60240 2 ; C9- C4- C5- C6 diff -r 000000000000 -r 3de1359b86cc test-data/LigA_output.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_output.txt Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,21 @@ +Remark line goes here +MASS + +BOND + +ANGLE + +DIHE + +IMPROPER +c2-ha-c2-ha 1.1 180.0 2.0 Using the default value +c2-c2-c2-os 1.1 180.0 2.0 Using the default value +c2-o -c2-o 1.1 180.0 2.0 Using the default value +c2-c3-c2-ha 1.1 180.0 2.0 Using the default value +c2-c2-c2-c2 1.1 180.0 2.0 Using the default value +c2-c2-c2-ha 1.1 180.0 2.0 Using the default value + +NONBON + + + diff -r 000000000000 -r 3de1359b86cc test-data/LigA_prmchk.mol2 --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/LigA_prmchk.mol2 Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,59 @@ +@MOLECULE +MOL + 24 24 1 0 0 +SMALL +bcc + + +@ATOM + 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.412000 + 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.190500 + 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.190500 + 4 C1 49.8460 26.1960 86.4430 c2 1 MOL 0.290000 + 5 C2 50.0590 24.7460 86.2630 c2 1 MOL 0.448000 + 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.224000 + 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.224000 + 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.260000 + 9 C3 51.7280 27.3660 87.5930 c3 1 MOL -0.040000 + 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.169000 + 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.190000 + 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.188000 + 13 C5 52.1840 27.8630 85.1670 c2 1 MOL 0.171000 + 14 C6 52.8190 26.5610 85.0450 c2 1 MOL -0.190000 + 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.188000 + 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.040000 + 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.169000 + 18 C8 52.7610 26.1980 87.5410 c3 1 MOL -0.003000 + 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.221000 + 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.280000 + 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.215000 + 22 C9 51.9410 28.6780 83.9640 c2 1 MOL 0.366000 + 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.472500 + 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.472500 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 1 + 4 4 5 1 + 5 4 8 1 + 6 5 6 1 + 7 5 7 1 + 8 8 9 1 + 9 9 10 1 + 10 9 11 1 + 11 9 18 1 + 12 11 12 1 + 13 11 13 1 + 14 13 14 1 + 15 13 22 1 + 16 14 15 1 + 17 14 16 1 + 18 16 17 1 + 19 16 18 1 + 20 18 19 1 + 21 18 20 1 + 22 20 21 1 + 23 22 23 1 + 24 22 24 1 +@SUBSTRUCTURE + 1 MOL 1 TEMP 0 **** **** 0 ROOT diff -r 000000000000 -r 3de1359b86cc test-data/ZAFF.frcmod --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ZAFF.frcmod Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,1332 @@ +ZAFF parameter set created by MTK++/MCPB + +MASS +ZN 65.400 +S1 32.060 +S2 32.060 +N1 14.010 +S3 32.060 +N2 14.010 +S4 32.060 +N3 14.010 +S5 32.060 +N4 14.010 +N5 14.010 +N6 14.010 +N7 14.010 +O1 16.000 +N8 14.010 +N9 14.010 +N0 14.010 +O2 16.000 +NT 14.010 +O3 16.000 +NY 14.010 +O4 16.000 +E1 14.010 +D1 16.000 +NQ 14.010 +NP 14.010 +E2 14.010 +D2 16.000 +NR 14.010 + +BOND +ZN-S1 32.69 2.426 +ZN-S2 51.79 2.355 +ZN-N1 29.24 2.176 +ZN-S3 50.99 2.353 +ZN-N2 35.80 2.145 +ZN-S4 67.39 2.305 +ZN-N3 50.10 2.089 +ZN-S5 88.50 2.262 +ZN-N4 62.61 2.047 +ZN-D1 41.86 2.109 +ZN-E1 36.30 2.133 +ZN-D2 76.81 1.986 +ZN-NQ 70.86 2.028 +ZN-NP 70.85 2.027 +ZN-E2 52.77 2.073 +ZN-NR 78.18 2.011 +ZN-N5 93.97 1.978 +ZN-N6 90.76 1.982 +ZN-N7 90.80 1.984 +ZN-O1 41.32 2.112 +ZN-N8 66.61 2.029 +ZN-N9 66.69 2.040 +ZN-N0 66.11 2.041 +ZN-O2 169.29 1.860 +ZN-NT 113.59 1.947 +ZN-O3 56.37 2.054 +ZN-NY 124.58 1.926 +ZN-O4 71.26 2.011 +CT-S1 237.00 1.810 +HS-S1 274.00 1.336 +CT-S2 237.00 1.810 +HS-S2 274.00 1.336 +CB-N1 414.00 1.391 +CK-N1 529.00 1.304 +CC-N1 410.00 1.394 +CR-N1 488.00 1.335 +CV-N1 410.00 1.394 +CT-S3 237.00 1.810 +HS-S3 274.00 1.336 +CB-N2 414.00 1.391 +CK-N2 529.00 1.304 +CC-N2 410.00 1.394 +CR-N2 488.00 1.335 +CV-N2 410.00 1.394 +CT-S4 237.00 1.810 +HS-S4 274.00 1.336 +CB-N3 414.00 1.391 +CK-N3 529.00 1.304 +CC-N3 410.00 1.394 +CR-N3 488.00 1.335 +CV-N3 410.00 1.394 +CT-S5 237.00 1.810 +HS-S5 274.00 1.336 +CB-N4 414.00 1.391 +CK-N4 529.00 1.304 +CC-N4 410.00 1.394 +CR-N4 488.00 1.335 +CV-N4 410.00 1.394 +CB-N5 414.00 1.391 +CK-N5 529.00 1.304 +CC-N5 410.00 1.394 +CR-N5 488.00 1.335 +CV-N5 410.00 1.394 +CB-N6 414.00 1.391 +CK-N6 529.00 1.304 +CC-N6 410.00 1.394 +CR-N6 488.00 1.335 +CV-N6 410.00 1.394 +CB-N7 414.00 1.391 +CK-N7 529.00 1.304 +CC-N7 410.00 1.394 +CR-N7 488.00 1.335 +CV-N7 410.00 1.394 +O1-HW 553.00 0.957 +CB-N8 414.00 1.391 +CK-N8 529.00 1.304 +CC-N8 410.00 1.394 +CR-N8 488.00 1.335 +CV-N8 410.00 1.394 +CB-N9 414.00 1.391 +CK-N9 529.00 1.304 +CC-N9 410.00 1.394 +CR-N9 488.00 1.335 +CV-N9 410.00 1.394 +CB-N0 414.00 1.391 +CK-N0 529.00 1.304 +CC-N0 410.00 1.394 +CR-N0 488.00 1.335 +CV-N0 410.00 1.394 +O2-HW 553.00 0.957 +O2-HO 566.02 0.967 +CB-NT 414.00 1.391 +CK-NT 529.00 1.304 +CC-NT 410.00 1.394 +CR-NT 488.00 1.335 +CV-NT 410.00 1.394 +O3-HW 553.00 0.957 +CB-NY 414.00 1.391 +CK-NY 529.00 1.304 +CC-NY 410.00 1.394 +CR-NY 488.00 1.335 +CV-NY 410.00 1.394 +O4-HW 553.00 0.957 +CB-E1 414.00 1.391 +CK-E1 529.00 1.304 +CC-E1 410.00 1.394 +CR-E1 488.00 1.335 +CV-E1 410.00 1.394 +C -D1 656.00 1.250 +D1-P 525.00 1.480 +CB-NQ 414.00 1.391 +CK-NQ 529.00 1.304 +CC-NQ 410.00 1.394 +CR-NQ 488.00 1.335 +CV-NQ 410.00 1.394 +CB-NP 414.00 1.391 +CK-NP 529.00 1.304 +CC-NP 410.00 1.394 +CR-NP 488.00 1.335 +CV-NP 410.00 1.394 +CB-E2 414.00 1.391 +CK-E2 529.00 1.304 +CC-E2 410.00 1.394 +CR-E2 488.00 1.335 +CV-E2 410.00 1.394 +C -D2 656.00 1.250 +D2-P 525.00 1.480 +CB-NR 414.00 1.391 +CK-NR 529.00 1.304 +CC-NR 410.00 1.394 +CR-NR 488.00 1.335 +CV-NR 410.00 1.394 + +ANGL +CT-S1-ZN 64.397 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2.000 +N2-CW-CC-CT 1.100 180.000 2.000 +N3-CW-CC-CT 1.100 180.000 2.000 +N4-CW-CC-CT 1.100 180.000 2.000 +N5-CW-CC-CT 1.100 180.000 2.000 +N6-CW-CC-CT 1.100 180.000 2.000 +N7-CW-CC-CT 1.100 180.000 2.000 +N8-CW-CC-CT 1.100 180.000 2.000 +N9-CW-CC-CT 1.100 180.000 2.000 +N0-CW-CC-CT 1.100 180.000 2.000 +NT-CW-CC-CT 1.100 180.000 2.000 +NY-CW-CC-CT 1.100 180.000 2.000 +E1-CW-CC-CT 1.100 180.000 2.000 +X -D1-C -D1 10.500 180.000 2.000 +NQ-CW-CC-CT 1.100 180.000 2.000 +NP-CW-CC-CT 1.100 180.000 2.000 +E2-CW-CC-CT 1.100 180.000 2.000 +X -D2-C -D2 10.500 180.000 2.000 +NR-CW-CC-CT 1.100 180.000 2.000 + +NONB +ZN 1.10 0.013 +S1 2.00 0.250 +S2 2.00 0.250 +N1 1.82 0.170 +S3 2.00 0.250 +N2 1.82 0.170 +S4 2.00 0.250 +N3 1.82 0.170 +S5 2.00 0.250 +N4 1.82 0.170 +N5 1.82 0.170 +N6 1.82 0.170 +N7 1.82 0.170 +O1 1.77 0.152 +N8 1.82 0.170 +N9 1.82 0.170 +N0 1.82 0.170 +O2 1.77 0.152 +NT 1.82 0.170 +O3 1.77 0.152 +NY 1.82 0.170 +O4 1.77 0.152 +E1 1.82 0.170 +D1 1.66 0.210 +NQ 1.82 0.170 +NP 1.82 0.170 +E2 1.82 0.170 +D2 1.66 0.210 +NR 1.82 0.170 diff -r 000000000000 -r 3de1359b86cc test-data/ZAFF.prep --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ZAFF.prep Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,1015 @@ + 1 1 2 +ZAFF_201108 set created by MTK++/MCPB +CYSTEINE with negative charge + + CY1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.54300 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.18377 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.18377 + 11 SG S1 E 8 6 4 1.810 116.000 180.000 -0.43963 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +Zinc(II) Ion + + ZN1 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.52437 + +DONE +CYSTEINE with negative charge + + CY2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 -0.42561 + 9 HB3 H1 E 8 6 4 1.090 109.500 60.000 0.17337 + 10 HB2 H1 E 8 6 4 1.090 109.500 300.000 0.17337 + 11 SG S2 E 8 6 4 1.810 116.000 180.000 -0.44155 + 12 C C M 6 4 3 1.522 111.100 180.000 0.61600 + 13 O O E 12 6 4 1.229 120.500 0.000 -0.50400 + +IMPROPER + -M CA N HN + CA +M C O + +DONE +HISTIDINE EPSILONH + + HE1 INT 1 + CORR OMIT DU BEG 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17 CD2 CV S 16 14 12 1.360 110.000 0.000 -0.10253 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.13565 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +Zinc(II) Ion + + ZN4 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.45174 + +DONE +CYSTEINE with negative charge + + CY5 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.46300 + 5 HN H E 4 3 2 1.010 119.800 0.000 0.25200 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.03500 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.04800 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.09333 + 9 HB3 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.00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 0.01880 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.08810 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 0.74837 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.11954 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.11954 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.41256 + 12 ND1 NA B 11 8 6 1.390 122.000 180.000 -0.12169 + 13 HD1 H E 12 11 8 1.010 126.000 0.000 0.32152 + 14 CE1 CR B 12 11 8 1.320 108.000 180.000 0.15077 + 15 HE1 H5 E 14 12 11 1.090 120.000 180.000 0.16196 + 16 NE2 NT S 14 12 11 1.310 109.000 0.000 -0.61460 + 17 CD2 CV S 16 14 12 1.360 110.000 0.000 0.33532 + 18 HD2 H4 E 17 16 14 1.090 120.000 180.000 0.01604 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CG CE1 ND1 HD1 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +WATER, TIP3P MODEL + + WT2 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.44434 + 5 O O3 M 4 3 2 0.957 104.520 -39.220 -0.78345 + 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.44434 + +LOOP + H1 H2 + +DONE +Zinc(II) Ion + + Z11 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 1.11246 + +DONE +HISTIDINE EPSILONH + + HE6 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 N N M 3 2 1 1.335 116.600 180.000 -0.41570 + 5 H H E 4 3 2 1.010 119.800 0.000 0.27190 + 6 CA CT M 4 3 2 1.449 121.900 180.000 -0.05810 + 7 HA H1 E 6 4 3 1.090 109.500 300.000 0.13600 + 8 CB CT 3 6 4 3 1.525 111.100 60.000 1.05997 + 9 HB2 HC E 8 6 4 1.090 109.500 300.000 -0.21528 + 10 HB3 HC E 8 6 4 1.090 109.500 60.000 -0.21528 + 11 CG CC S 8 6 4 1.510 115.000 180.000 -0.28845 + 12 ND1 NY S 11 8 6 1.390 122.000 180.000 -0.49024 + 13 CE1 CR B 12 11 8 1.320 108.000 180.000 -0.00101 + 14 HE1 H5 E 13 12 11 1.090 120.000 180.000 0.15620 + 15 NE2 NA B 13 12 11 1.310 109.000 0.000 -0.04727 + 16 HE2 H E 15 13 12 1.010 125.000 180.000 0.34231 + 17 CD2 CW S 15 13 12 1.360 110.000 0.000 -0.12203 + 18 HD2 H4 E 17 15 13 1.090 120.000 180.000 0.26454 + 19 C C M 6 4 3 1.522 111.100 180.000 0.59730 + 20 O O E 19 6 4 1.229 120.500 0.000 -0.56790 + +LOOP + CG CD2 + +IMPROPER + -M CA N H + CA +M C O + CE1 CD2 NE2 HE2 + CG NE2 CD2 HD2 + ND1 NE2 CE1 HE1 + ND1 CD2 CG CB + +DONE +WATER, TIP3P MODEL + + WT3 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 H1 HW M 3 2 1 1.000 101.430 -98.890 0.40063 + 5 O O4 M 4 3 2 0.957 104.520 -39.220 -0.60020 + 6 H2 HW E 5 4 3 0.957 104.520 -151.000 0.40063 + +LOOP + H1 H2 + +DONE +Zinc(II) Ion + + Z12 INT 1 + CORR OMIT DU BEG +0.00000 + 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 + 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 + 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 + 4 ZN ZN M 3 2 1 1.000 90.000 180.000 0.98985 + +DONE +STOP diff -r 000000000000 -r 3de1359b86cc test-data/base_GMX.gro --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/base_GMX.gro Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,25 @@ +base6_GMX.gro created by acpype (v: 2018-04-24T22:34:57UTC) on Tue Jun 11 14:15:01 2019 + 22 + 1 JZ4 C4 1 0.079 0.137 0.220 + 1 JZ4 C7 2 0.660 0.042 0.244 + 1 JZ4 C8 3 0.732 0.091 0.136 + 1 JZ4 C9 4 0.665 0.133 0.022 + 1 JZ4 C10 5 0.525 0.126 0.016 + 1 JZ4 C11 6 0.521 0.034 0.238 + 1 JZ4 C12 7 0.451 0.077 0.124 + 1 JZ4 C13 8 0.300 0.067 0.120 + 1 JZ4 C14 9 0.231 0.148 0.230 + 1 JZ4 OAB 10 0.460 0.167 -0.097 + 1 JZ4 H 11 0.032 0.193 0.301 + 1 JZ4 H1 12 0.047 0.033 0.227 + 1 JZ4 H2 13 0.043 0.178 0.125 + 1 JZ4 H3 14 0.712 0.009 0.334 + 1 JZ4 H4 15 0.840 0.097 0.141 + 1 JZ4 H5 16 0.722 0.171 -0.062 + 1 JZ4 H6 17 0.466 -0.006 0.324 + 1 JZ4 H7 18 0.273 -0.039 0.128 + 1 JZ4 H8 19 0.262 0.100 0.023 + 1 JZ4 H9 20 0.260 0.253 0.223 + 1 JZ4 H10 21 0.262 0.113 0.329 + 1 JZ4 H11 22 0.526 0.196 -0.162 + 16.16600 5.85200 9.92000 diff -r 000000000000 -r 3de1359b86cc test-data/base_GMX.itp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/base_GMX.itp Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,218 @@ +; base_GMX.itp created by acpype (v: 2019-03-22T14:36:00UTC) on Fri May 31 15:21:44 2019 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 + ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104 + hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 + ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 + ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000 + +[ moleculetype ] +;name nrexcl + base 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 c3 1 JZ4 C4 1 -0.093100 12.01000 ; qtot -0.093 + 2 ca 1 JZ4 C7 2 -0.162000 12.01000 ; qtot -0.255 + 3 ca 1 JZ4 C8 3 -0.095000 12.01000 ; qtot -0.350 + 4 ca 1 JZ4 C9 4 -0.211000 12.01000 ; qtot -0.561 + 5 ca 1 JZ4 C10 5 0.124100 12.01000 ; qtot -0.437 + 6 ca 1 JZ4 C11 6 -0.099000 12.01000 ; qtot -0.536 + 7 ca 1 JZ4 C12 7 -0.098300 12.01000 ; qtot -0.634 + 8 c3 1 JZ4 C13 8 -0.032100 12.01000 ; qtot -0.666 + 9 c3 1 JZ4 C14 9 -0.075400 12.01000 ; qtot -0.742 + 10 oh 1 JZ4 OAB 10 -0.500101 16.00000 ; qtot -1.242 + 11 hc 1 JZ4 H 11 0.032700 1.00800 ; qtot -1.209 + 12 hc 1 JZ4 H1 12 0.032700 1.00800 ; qtot -1.177 + 13 hc 1 JZ4 H2 13 0.032700 1.00800 ; qtot -1.144 + 14 ha 1 JZ4 H3 14 0.133000 1.00800 ; qtot -1.011 + 15 ha 1 JZ4 H4 15 0.132000 1.00800 ; qtot -0.879 + 16 ha 1 JZ4 H5 16 0.132000 1.00800 ; qtot -0.747 + 17 ha 1 JZ4 H6 17 0.134000 1.00800 ; qtot -0.613 + 18 hc 1 JZ4 H7 18 0.055700 1.00800 ; qtot -0.557 + 19 hc 1 JZ4 H8 19 0.055700 1.00800 ; qtot -0.501 + 20 hc 1 JZ4 H9 20 0.041700 1.00800 ; qtot -0.460 + 21 hc 1 JZ4 H10 21 0.041700 1.00800 ; qtot -0.418 + 22 ho 1 JZ4 H11 22 0.418000 1.00800 ; qtot -0.000 + +[ bonds ] +; ai aj funct r k + 1 9 1 1.5375e-01 2.5179e+05 ; C4 - C14 + 1 11 1 1.0969e-01 2.7665e+05 ; C4 - H + 1 12 1 1.0969e-01 2.7665e+05 ; C4 - H1 + 1 13 1 1.0969e-01 2.7665e+05 ; C4 - H2 + 2 3 1 1.3984e-01 3.8585e+05 ; C7 - C8 + 2 6 1 1.3984e-01 3.8585e+05 ; C7 - C11 + 2 14 1 1.0860e-01 2.8937e+05 ; C7 - H3 + 3 4 1 1.3984e-01 3.8585e+05 ; C8 - C9 + 3 15 1 1.0860e-01 2.8937e+05 ; C8 - H4 + 4 5 1 1.3984e-01 3.8585e+05 ; C9 - C10 + 4 16 1 1.0860e-01 2.8937e+05 ; C9 - H5 + 5 7 1 1.3984e-01 3.8585e+05 ; C10 - C12 + 5 10 1 1.3637e-01 3.2133e+05 ; C10 - OAB + 6 7 1 1.3984e-01 3.8585e+05 ; C11 - C12 + 6 17 1 1.0860e-01 2.8937e+05 ; C11 - H6 + 7 8 1 1.5156e-01 2.6861e+05 ; C12 - C13 + 8 9 1 1.5375e-01 2.5179e+05 ; C13 - C14 + 8 18 1 1.0969e-01 2.7665e+05 ; C13 - H7 + 8 19 1 1.0969e-01 2.7665e+05 ; C13 - H8 + 9 20 1 1.0969e-01 2.7665e+05 ; C14 - H9 + 9 21 1 1.0969e-01 2.7665e+05 ; C14 - H10 + 10 22 1 9.7300e-02 3.1079e+05 ; OAB - H11 + +[ pairs ] +; ai aj funct + 1 7 1 ; C4 - C12 + 1 18 1 ; C4 - H7 + 1 19 1 ; C4 - H8 + 2 5 1 ; C7 - C10 + 2 8 1 ; C7 - C13 + 2 16 1 ; C7 - H5 + 3 7 1 ; C8 - C12 + 3 10 1 ; C8 - OAB + 3 17 1 ; C8 - H6 + 4 6 1 ; C9 - C11 + 4 8 1 ; C9 - C13 + 4 14 1 ; C9 - H3 + 4 22 1 ; C9 - H11 + 5 9 1 ; C10 - C14 + 5 15 1 ; C10 - H4 + 5 17 1 ; C10 - H6 + 5 18 1 ; C10 - H7 + 5 19 1 ; C10 - H8 + 6 9 1 ; C11 - C14 + 6 10 1 ; C11 - OAB + 6 15 1 ; C11 - H4 + 6 18 1 ; C11 - H7 + 6 19 1 ; C11 - H8 + 7 14 1 ; C12 - H3 + 7 16 1 ; C12 - H5 + 7 20 1 ; C12 - H9 + 7 21 1 ; C12 - H10 + 7 22 1 ; C12 - H11 + 8 10 1 ; C13 - OAB + 8 17 1 ; C13 - H6 + 10 16 1 ; OAB - H5 + 11 8 1 ; H - C13 + 11 20 1 ; H - H9 + 11 21 1 ; H - H10 + 12 8 1 ; H1 - C13 + 12 20 1 ; H1 - H9 + 12 21 1 ; H1 - H10 + 13 8 1 ; H2 - C13 + 13 20 1 ; H2 - H9 + 13 21 1 ; H2 - H10 + 14 15 1 ; H3 - H4 + 14 17 1 ; H3 - H6 + 15 16 1 ; H4 - H5 + 18 20 1 ; H7 - H9 + 18 21 1 ; H7 - H10 + 19 20 1 ; H8 - H9 + 19 21 1 ; H8 - H10 + +[ angles ] +; ai aj ak funct theta cth + 1 9 8 1 1.1151e+02 5.2635e+02 ; C4 - C14 - C13 + 1 9 20 1 1.0980e+02 3.8744e+02 ; C4 - C14 - H9 + 1 9 21 1 1.0980e+02 3.8744e+02 ; C4 - C14 - H10 + 2 3 4 1 1.2002e+02 5.5731e+02 ; C7 - C8 - C9 + 2 3 15 1 1.1988e+02 4.0334e+02 ; C7 - C8 - H4 + 2 6 7 1 1.2002e+02 5.5731e+02 ; C7 - C11 - C12 + 2 6 17 1 1.1988e+02 4.0334e+02 ; C7 - C11 - H6 + 3 2 6 1 1.2002e+02 5.5731e+02 ; C8 - C7 - C11 + 3 2 14 1 1.1988e+02 4.0334e+02 ; C8 - C7 - H3 + 3 4 5 1 1.2002e+02 5.5731e+02 ; C8 - C9 - C10 + 3 4 16 1 1.1988e+02 4.0334e+02 ; C8 - C9 - H5 + 4 3 15 1 1.1988e+02 4.0334e+02 ; C9 - C8 - H4 + 4 5 7 1 1.2002e+02 5.5731e+02 ; C9 - C10 - C12 + 4 5 10 1 1.1990e+02 5.8158e+02 ; C9 - C10 - OAB + 5 4 16 1 1.1988e+02 4.0334e+02 ; C10 - C9 - H5 + 5 7 6 1 1.2002e+02 5.5731e+02 ; C10 - C12 - C11 + 5 7 8 1 1.2077e+02 5.3137e+02 ; C10 - C12 - C13 + 5 10 22 1 1.0858e+02 4.1003e+02 ; C10 - OAB - H11 + 6 2 14 1 1.1988e+02 4.0334e+02 ; C11 - C7 - H3 + 6 7 8 1 1.2077e+02 5.3137e+02 ; C11 - C12 - C13 + 7 5 10 1 1.1990e+02 5.8158e+02 ; C12 - C10 - OAB + 7 6 17 1 1.1988e+02 4.0334e+02 ; C12 - C11 - H6 + 7 8 9 1 1.1207e+02 5.2802e+02 ; C12 - C13 - C14 + 7 8 18 1 1.1047e+02 3.9162e+02 ; C12 - C13 - H7 + 7 8 19 1 1.1047e+02 3.9162e+02 ; C12 - C13 - H8 + 8 9 20 1 1.0980e+02 3.8744e+02 ; C13 - C14 - H9 + 8 9 21 1 1.0980e+02 3.8744e+02 ; C13 - C14 - H10 + 9 1 11 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H + 9 1 12 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H1 + 9 1 13 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H2 + 9 8 18 1 1.0980e+02 3.8744e+02 ; C14 - C13 - H7 + 9 8 19 1 1.0980e+02 3.8744e+02 ; C14 - C13 - H8 + 11 1 12 1 1.0758e+02 3.2970e+02 ; H - C4 - H1 + 11 1 13 1 1.0758e+02 3.2970e+02 ; H - C4 - H2 + 12 1 13 1 1.0758e+02 3.2970e+02 ; H1 - C4 - H2 + 18 8 19 1 1.0758e+02 3.2970e+02 ; H7 - C13 - H8 + 20 9 21 1 1.0758e+02 3.2970e+02 ; H9 - C14 - H10 + +[ dihedrals ] ; propers +; for gromacs 4.5 or higher, using funct 9 +; i j k l func phase kd pn + 1 9 8 7 9 0.00 0.65084 3 ; C4- C14- C13- C12 + 1 9 8 18 9 0.00 0.66944 3 ; C4- C14- C13- H7 + 1 9 8 19 9 0.00 0.66944 3 ; C4- C14- C13- H8 + 2 3 4 5 9 180.00 15.16700 2 ; C7- C8- C9- C10 + 2 3 4 16 9 180.00 15.16700 2 ; C7- C8- C9- H5 + 2 6 7 5 9 180.00 15.16700 2 ; C7- C11- C12- C10 + 2 6 7 8 9 180.00 15.16700 2 ; C7- C11- C12- C13 + 3 2 6 7 9 180.00 15.16700 2 ; C8- C7- C11- C12 + 3 2 6 17 9 180.00 15.16700 2 ; C8- C7- C11- H6 + 3 4 5 7 9 180.00 15.16700 2 ; C8- C9- C10- C12 + 3 4 5 10 9 180.00 15.16700 2 ; C8- C9- C10- OAB + 4 3 2 6 9 180.00 15.16700 2 ; C9- C8- C7- C11 + 4 3 2 14 9 180.00 15.16700 2 ; C9- C8- C7- H3 + 4 5 7 6 9 180.00 15.16700 2 ; C9- C10- C12- C11 + 4 5 7 8 9 180.00 15.16700 2 ; C9- C10- C12- C13 + 4 5 10 22 9 180.00 3.76560 2 ; C9- C10- OAB- H11 + 5 4 3 15 9 180.00 15.16700 2 ; C10- C9- C8- H4 + 5 7 6 17 9 180.00 15.16700 2 ; C10- C12- C11- H6 + 5 7 8 9 9 0.00 0.00000 0 ; C10- C12- C13- C14 + 5 7 8 18 9 0.00 0.00000 0 ; C10- C12- C13- H7 + 5 7 8 19 9 0.00 0.00000 0 ; C10- C12- C13- H8 + 6 2 3 15 9 180.00 15.16700 2 ; C11- C7- C8- H4 + 6 7 5 10 9 180.00 15.16700 2 ; C11- C12- C10- OAB + 6 7 8 9 9 0.00 0.00000 0 ; C11- C12- C13- C14 + 6 7 8 18 9 0.00 0.00000 0 ; C11- C12- C13- H7 + 6 7 8 19 9 0.00 0.00000 0 ; C11- C12- C13- H8 + 7 5 4 16 9 180.00 15.16700 2 ; C12- C10- C9- H5 + 7 5 10 22 9 180.00 3.76560 2 ; C12- C10- OAB- H11 + 7 6 2 14 9 180.00 15.16700 2 ; C12- C11- C7- H3 + 7 8 9 20 9 0.00 0.65084 3 ; C12- C13- C14- H9 + 7 8 9 21 9 0.00 0.65084 3 ; C12- C13- C14- H10 + 8 7 5 10 9 180.00 15.16700 2 ; C13- C12- C10- OAB + 8 7 6 17 9 180.00 15.16700 2 ; C13- C12- C11- H6 + 10 5 4 16 9 180.00 15.16700 2 ; OAB- C10- C9- H5 + 11 1 9 8 9 0.00 0.66944 3 ; H- C4- C14- C13 + 11 1 9 20 9 0.00 0.62760 3 ; H- C4- C14- H9 + 11 1 9 21 9 0.00 0.62760 3 ; H- C4- C14- H10 + 12 1 9 8 9 0.00 0.66944 3 ; H1- C4- C14- C13 + 12 1 9 20 9 0.00 0.62760 3 ; H1- C4- C14- H9 + 12 1 9 21 9 0.00 0.62760 3 ; H1- C4- C14- H10 + 13 1 9 8 9 0.00 0.66944 3 ; H2- C4- C14- C13 + 13 1 9 20 9 0.00 0.62760 3 ; H2- C4- C14- H9 + 13 1 9 21 9 0.00 0.62760 3 ; H2- C4- C14- H10 + 14 2 3 15 9 180.00 15.16700 2 ; H3- C7- C8- H4 + 14 2 6 17 9 180.00 15.16700 2 ; H3- C7- C11- H6 + 15 3 4 16 9 180.00 15.16700 2 ; H4- C8- C9- H5 + 18 8 9 20 9 0.00 0.62760 3 ; H7- C13- C14- H9 + 18 8 9 21 9 0.00 0.62760 3 ; H7- C13- C14- H10 + 19 8 9 20 9 0.00 0.62760 3 ; H8- C13- C14- H9 + 19 8 9 21 9 0.00 0.62760 3 ; H8- C13- C14- H10 + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 2 4 3 15 4 180.00 4.60240 2 ; C7- C9- C8- H4 + 2 7 6 17 4 180.00 4.60240 2 ; C7- C12- C11- H6 + 3 5 4 16 4 180.00 4.60240 2 ; C8- C10- C9- H5 + 3 6 2 14 4 180.00 4.60240 2 ; C8- C11- C7- H3 + 4 7 5 10 4 180.00 4.60240 2 ; C9- C12- C10- OAB + 5 6 7 8 4 180.00 4.60240 2 ; C10- C11- C12- C13 diff -r 000000000000 -r 3de1359b86cc test-data/cid1.inpcrd --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.inpcrd Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,23 @@ +default_name + 42 + 413.7160000 -23.8940000 73.9880000 413.0110000 -23.1360000 73.0600000 + 410.4130000 -22.8270000 77.7640000 413.0830000 -24.9950000 74.5420000 + 411.1680000 -24.6150000 73.3300000 412.1350000 -21.4560000 78.2360000 + 411.7120000 -23.4970000 72.7190000 411.3590000 -22.4680000 78.7560000 + 410.6390000 -22.0230000 76.6690000 409.9160000 -22.0060000 75.3710000 + 410.3560000 -20.6120000 70.7060000 411.2760000 -21.2970000 69.7140000 + 410.9200000 -22.6950000 71.7140000 410.7700000 -21.2020000 72.0480000 + 411.0860000 -23.8010000 69.4340000 409.7500000 -20.9270000 73.1430000 + 411.8220000 -25.3760000 74.2360000 411.6890000 -21.1940000 76.9670000 + 410.3570000 -21.0800000 74.4240000 411.5380000 -22.6710000 70.3070000 + 408.9730000 -22.7740000 75.2000000 411.4870000 -23.1760000 80.2920000 + 414.7300000 -23.6320000 74.2690000 413.4810000 -22.2670000 72.6080000 + 409.6480000 -23.5890000 77.8390000 413.5900000 -25.6180000 75.2710000 + 410.1590000 -24.9450000 73.1040000 412.9630000 -20.8980000 78.6520000 + 410.4620000 -19.5230000 70.6760000 409.3110000 -20.8540000 70.4760000 + 410.8360000 -21.3960000 68.7180000 412.2480000 -20.7980000 69.6480000 + 409.9150000 -23.1650000 71.6000000 411.7370000 -20.7780000 72.3500000 + 410.0030000 -23.7210000 69.3180000 411.5930000 -23.7040000 68.4720000 + 411.3590000 -24.7350000 69.9290000 408.9340000 -21.6350000 73.0500000 + 409.3820000 -19.9130000 73.0430000 412.0760000 -20.4940000 76.3480000 + 411.1120000 -20.4360000 74.6780000 412.5590000 -22.7580000 70.4090000 diff -r 000000000000 -r 3de1359b86cc test-data/cid1.prmtop --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.prmtop Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,402 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 11/24/21 10:22:01 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 42 11 20 24 46 33 89 56 0 0 + 240 1 24 33 56 23 41 20 17 0 + 0 0 0 0 0 0 0 0 42 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 N17 N18 N19 N20 +O21 CL22H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40 +H41 H42 +%FLAG CHARGE +%FORMAT(5E16.8) + -4.30592949E+00 -1.43956170E+00 -1.23911640E+00 8.03967876E+00 7.94856726E+00 + -1.60902909E+00 -5.47762338E+00 -1.52338428E+00 -4.18930677E+00 1.31874785E+01 + -1.81129662E+00 1.98258624E+00 3.58614864E+00 -1.83498561E+00 1.45960623E+00 + 1.80400770E+00 -1.16804943E+01 -2.82627873E+00 -1.06946679E+01 -1.25260090E+01 + -1.19556510E+01 -3.71734920E-01 3.07956870E+00 2.51467740E+00 3.29823630E+00 + 9.49381830E-01 7.12491930E-01 3.55334850E+00 1.61631801E+00 1.61631801E+00 + 1.88965251E+00 1.88965251E+00 2.61854451E+00 1.88965251E+00 2.01114058E+00 + 2.01114058E+00 2.01114058E+00 1.27009431E+00 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HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O +N H CT H1 CT H1 H1 SH HS C O N H CT H1 CT HC HC HC C +O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA +CA HA CB C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N +H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H +CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC +CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 H1 C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT +HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N +H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H +H C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC +HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC +HC C O2 O2 C O N H CT H1 CT HC HC CC NB CR H5 NA H CW +H4 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT +H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP +N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA +CA HA C O N H CT H1 CT HC HC HC C O N CT H1 H1 CT HC +HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC +HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT +HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C +O N H H C O N H CT H1 H1 C O N H CT H1 CT HC HC +CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT +H1 H1 SH HS C O N H CT H1 CT HC CT HC HC HC CT HC HC HC +C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT +H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C +O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O2 +O2 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA +N2 H H N2 H H C O N H CT H1 CT HC HC CA CA HA CA HA +CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT H1 +H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT +H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S +CT H1 H1 H1 C O N H CT H1 CT HC HC C O N H H C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 +H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H +CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC +CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 SH HS C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC +HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 H1 C O +N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 +CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT +H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT H1 H1 OH HO C O N H +CT H1 CT HC HC CT HC CT HC HC 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7.20000000E-01 + 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 + 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 + 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 diff -r 000000000000 -r 3de1359b86cc test-data/leap_testfile.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/leap_testfile.txt Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,14 @@ +source oldff/leaprc.ff14SB +loadAmberParams frcmod.ff14SB +loadAmberParams frcmod.ionsjc_tip4pew +loadAmberPrep sample.dat +loadAmberParams sample.dat +mol = loadPdb sample.dat +bond mol.114.ZN mol.5.SG +set mol box 12 +addIons mol Cl- 0 +addIons mol Na+ 0 +saveAmberParm mol out/saveAmberParm_topologyfilename_9_1.prmtop out/saveAmberParm_coordinatefilename_9_2.inpcrd +savePdb mol out/savePdb_filename_10_1.pdb +quit + \ No newline at end of file diff -r 000000000000 -r 3de1359b86cc test-data/ligand.prmtop --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand.prmtop Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,454 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:30:00 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 61 11 27 38 59 53 108 91 0 0 + 329 1 38 53 91 18 30 19 14 0 + 0 0 0 0 0 0 0 0 61 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +O11 H7 C11 C12 C13 H9 H8 C10 H6 C9 H5 C8 C7 S6 C5 C4 H4 C3 O3 H3 +C2 H2 C1 H1 C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24 +H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 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HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC +HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA +CA HA C O N H CT H1 CT HC HC HC C O N CT H1 H1 CT HC +HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC +HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT +HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C +O N H H C O N H CT H1 H1 C O N H CT H1 CT HC HC +CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT +H1 H1 SH HS C O N H CT H1 CT HC CT HC HC HC CT HC HC HC +C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT +H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C +O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O2 +O2 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA +N2 H H N2 H H C O N H CT H1 CT HC HC CA CA HA CA HA +CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT H1 +H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT +H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S +CT H1 H1 H1 C O N H CT H1 CT HC HC C O N H H C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 +H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H +CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC +CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 SH HS C O +N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N +H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC CT HC +HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC +HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H +C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 H1 C O +N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 +CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT +H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA +HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C +O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT H1 H1 OH HO C O N H +CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT +H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT +HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC +CT HP HP N3 H H H C O N H CT H1 CT HC HC C O2 O2 C +O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H +CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT +H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT HC +HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H +CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC +HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC +C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP +HP N3 H H H C O N H CT H1 CT HC CT HC HC HC CT HC HC +CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O +N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC +HC HC OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC +HC HC C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT +H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC +CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N +H CT H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT +HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N +H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H +CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT +HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT +HC HC C O N H H C O N H CT H1 CT HC HC CC NB CR H5 +NA H CW H4 C O N H CT H1 CT HC HC CT HC HC C O N H +H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 +H H N2 H H C O N H CT H1 CT HC HC CT HC CT HC HC HC +CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 +CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC +CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT +HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC +CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC +HC HC CT HC HC HC C O N H CT H1 CT H1 H1 OH HO C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT +HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT H1 H1 +OH HO C O N H CT H1 CT HC HC C O N H H C O N H +CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O +N H CT H1 H1 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 +H1 H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N +H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 +CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT +HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 +CT H1 H1 OH HO C O N H CT H1 CT HC HC CT H1 H1 S CT H1 +H1 H1 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP +N3 H H H C O N H CT H1 CT H1 H1 SH HS C O N H CT +H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N +H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT +HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N +H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O +N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT +HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC +CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT +HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C +O2 O2 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C +O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O +N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC +C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O2 O2 +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E 3 +E 3 E E E 3 E E E M E M E M E 3 E E S E +M E M E M E 3 E E 3 E 3 E E E 3 E E E M +E M E M E 3 E 3 E E E S E M E M E M E 3 +E E E M E M E M E 3 E E B E E M E M E M +E 3 E E 3 E E B E B E E M E M E M E 3 E +E 3 E E S 3 E E E M E M E M E 3 E 3 E E +E 3 E E E M E M E M E 3 E E S E M E M E +M E 3 E E E M E M E M E 3 E E 3 E 3 E E +E 3 E E E M E M E M E 3 E E 3 E 3 E E E +3 E E E M E M E M E 3 E E B E E M E M E +M 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E B E +S E E M E M E M E 3 E E 3 E 3 E E E 3 E +E E M E M E M E 3 E E 3 E E B E E M E M +E M E 3 E 3 E E E 3 E E 3 E E E M E M E +M E 3 E E 3 E 3 E E E 3 E E E M E M E M +E 3 E E 3 E E S 3 E E E M E M E M E 3 E +3 E E E 3 E E 3 E E E M E M E M E E M E +M E M E 3 E E 3 E 3 E E E 3 E E E M E M +E M E 3 E 3 E E E 3 E E E M E M E M E 3 +E E B B E B E S B E B E B E S E E M E M +E M E 3 E E 3 E E 3 E E B E B B E E B E +E M E M E M E 3 E E S E M E M E M E 3 E +E 3 E E S 3 E E E M E M E M E 3 E E 3 E +E B E E M E M E M E 3 E E B E S E B E B +E M E M 3 E E 3 E E B E E M E M E M E M +E E M E M E M E 3 E E 3 E E 3 E E 3 E E +3 E E E M E M E M E 3 E E 3 E 3 E E E 3 +E E E M E M E M E 3 E E 3 E 3 E E E 3 E +E E M E M E M E 3 E E B B E B E B E S E +S E M E M E M E 3 E E E M E M 3 E E 3 E +E B E E M E M E M E M E 3 E E B E B E E +M E M E M E 3 E E 3 E 3 E E E 3 E E E M +E M E M E 3 E E 3 E 3 E E E 3 E E E M E +M E M E 3 E E 3 E 3 E E E 3 E E E M E M +E M E 3 E E B E E M E M E M E 3 E E 3 E +E 3 E E B 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8.50000000E-01 7.20000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 9.60000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 + 7.90000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 diff -r 000000000000 -r 3de1359b86cc test-data/sarscov2_helicase_ZincBindingDomain.pdb --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sarscov2_helicase_ZincBindingDomain.pdb Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,1663 @@ +ATOM 1 N ALA 1 451.649 -5.712 69.486 1.00 0.00 +ATOM 2 H1 ALA 1 450.883 -6.309 69.206 1.00 0.00 +ATOM 3 H2 ALA 1 451.742 -5.736 70.492 1.00 0.00 +ATOM 4 H3 ALA 1 452.505 -6.045 69.064 1.00 0.00 +ATOM 5 CA ALA 1 451.382 -4.305 69.037 1.00 0.00 +ATOM 6 HA ALA 1 450.489 -3.941 69.546 1.00 0.00 +ATOM 7 CB ALA 1 452.583 -3.448 69.480 1.00 0.00 +ATOM 8 HB1 ALA 1 453.487 -3.780 68.967 1.00 0.00 +ATOM 9 HB2 ALA 1 452.399 -2.399 69.241 1.00 0.00 +ATOM 10 HB3 ALA 1 452.726 -3.537 70.558 1.00 0.00 +ATOM 11 C ALA 1 451.177 -4.128 67.546 1.00 0.00 +ATOM 12 O ALA 1 450.896 -3.027 67.092 1.00 0.00 +ATOM 13 N VAL 2 451.298 -5.210 66.754 1.00 0.00 +ATOM 14 H VAL 2 451.475 -6.116 67.161 1.00 0.00 +ATOM 15 CA VAL 2 451.264 -5.158 65.309 1.00 0.00 +ATOM 16 HA VAL 2 451.033 -4.151 64.977 1.00 0.00 +ATOM 17 CB VAL 2 452.586 -5.609 64.686 1.00 0.00 +ATOM 18 HB VAL 2 452.672 -6.695 64.753 1.00 0.00 +ATOM 19 CG1 VAL 2 452.667 -5.189 63.207 1.00 0.00 +ATOM 20 HG11 VAL 2 452.654 -4.102 63.129 1.00 0.00 +ATOM 21 HG12 VAL 2 453.594 -5.566 62.774 1.00 0.00 +ATOM 22 HG13 VAL 2 451.831 -5.606 62.645 1.00 0.00 +ATOM 23 CG2 VAL 2 453.765 -4.981 65.459 1.00 0.00 +ATOM 24 HG21 VAL 2 453.849 -5.408 66.458 1.00 0.00 +ATOM 25 HG22 VAL 2 454.698 -5.192 64.934 1.00 0.00 +ATOM 26 HG23 VAL 2 453.640 -3.899 65.527 1.00 0.00 +ATOM 27 C VAL 2 450.137 -6.087 64.929 1.00 0.00 +ATOM 28 O VAL 2 449.922 -7.082 65.623 1.00 0.00 +ATOM 29 N GLY 3 449.347 -5.763 63.894 1.00 0.00 +ATOM 30 H GLY 3 449.526 -4.931 63.349 1.00 0.00 +ATOM 31 CA GLY 3 448.202 -6.590 63.544 1.00 0.00 +ATOM 32 HA2 GLY 3 448.526 -7.622 63.401 1.00 0.00 +ATOM 33 HA3 GLY 3 447.482 -6.565 64.363 1.00 0.00 +ATOM 34 C GLY 3 447.521 -6.135 62.292 1.00 0.00 +ATOM 35 O GLY 3 448.018 -5.272 61.574 1.00 0.00 +ATOM 36 N ALA 4 446.339 -6.701 61.997 1.00 0.00 +ATOM 37 H ALA 4 445.958 -7.398 62.619 1.00 0.00 +ATOM 38 CA ALA 4 445.540 -6.325 60.855 1.00 0.00 +ATOM 39 HA ALA 4 446.178 -5.964 60.047 1.00 0.00 +ATOM 40 CB ALA 4 444.767 -7.548 60.344 1.00 0.00 +ATOM 41 HB1 ALA 4 444.285 -8.067 61.175 1.00 0.00 +ATOM 42 HB2 ALA 4 444.004 -7.235 59.630 1.00 0.00 +ATOM 43 HB3 ALA 4 445.457 -8.229 59.843 1.00 0.00 +ATOM 44 C ALA 4 444.515 -5.266 61.193 1.00 0.00 +ATOM 45 O ALA 4 443.754 -5.390 62.151 1.00 0.00 +ATOM 46 N CY1 5 444.443 -4.188 60.391 1.00 0.00 +ATOM 47 HN CY1 5 445.076 -4.102 59.609 1.00 0.00 +ATOM 48 CA CY1 5 443.446 -3.151 60.572 1.00 0.00 +ATOM 49 HA CY1 5 443.649 -2.656 61.519 1.00 0.00 +ATOM 50 CB CY1 5 443.597 -2.100 59.443 1.00 0.00 +ATOM 51 HB3 CY1 5 443.538 -2.611 58.481 1.00 0.00 +ATOM 52 HB2 CY1 5 444.592 -1.667 59.526 1.00 0.00 +ATOM 53 SG CY1 5 442.360 -0.739 59.440 1.00 0.00 +ATOM 54 C CY1 5 442.003 -3.650 60.562 1.00 0.00 +ATOM 55 O CY1 5 441.581 -4.352 59.650 1.00 0.00 +ATOM 56 N VAL 6 441.181 -3.202 61.531 1.00 0.00 +ATOM 57 H VAL 6 441.551 -2.562 62.217 1.00 0.00 +ATOM 58 CA VAL 6 439.807 -3.651 61.711 1.00 0.00 +ATOM 59 HA VAL 6 439.841 -4.737 61.801 1.00 0.00 +ATOM 60 CB VAL 6 439.262 -3.088 63.028 1.00 0.00 +ATOM 61 HB VAL 6 440.042 -3.201 63.783 1.00 0.00 +ATOM 62 CG1 VAL 6 438.946 -1.586 62.913 1.00 0.00 +ATOM 63 HG11 VAL 6 438.030 -1.442 62.345 1.00 0.00 +ATOM 64 HG12 VAL 6 438.795 -1.165 63.904 1.00 0.00 +ATOM 65 HG13 VAL 6 439.765 -1.063 62.428 1.00 0.00 +ATOM 66 CG2 VAL 6 438.038 -3.872 63.542 1.00 0.00 +ATOM 67 HG21 VAL 6 438.285 -4.931 63.623 1.00 0.00 +ATOM 68 HG22 VAL 6 437.755 -3.500 64.527 1.00 0.00 +ATOM 69 HG23 VAL 6 437.192 -3.749 62.866 1.00 0.00 +ATOM 70 C VAL 6 438.894 -3.326 60.530 1.00 0.00 +ATOM 71 O VAL 6 437.857 -3.949 60.325 1.00 0.00 +ATOM 72 N LEU 7 439.268 -2.343 59.693 1.00 0.00 +ATOM 73 H LEU 7 440.138 -1.852 59.853 1.00 0.00 +ATOM 74 CA LEU 7 438.444 -1.935 58.579 1.00 0.00 +ATOM 75 HA LEU 7 437.407 -2.238 58.721 1.00 0.00 +ATOM 76 CB LEU 7 438.513 -0.402 58.537 1.00 0.00 +ATOM 77 HB2 LEU 7 439.554 -0.096 58.655 1.00 0.00 +ATOM 78 HB3 LEU 7 438.191 -0.040 57.558 1.00 0.00 +ATOM 79 CG LEU 7 437.649 0.258 59.614 1.00 0.00 +ATOM 80 HG LEU 7 437.630 -0.356 60.509 1.00 0.00 +ATOM 81 CD1 LEU 7 438.227 1.622 59.983 1.00 0.00 +ATOM 82 HD11 LEU 7 438.240 2.275 59.109 1.00 0.00 +ATOM 83 HD12 LEU 7 437.627 2.083 60.768 1.00 0.00 +ATOM 84 HD13 LEU 7 439.244 1.495 60.341 1.00 0.00 +ATOM 85 CD2 LEU 7 436.223 0.406 59.089 1.00 0.00 +ATOM 86 HD21 LEU 7 435.859 -0.544 58.697 1.00 0.00 +ATOM 87 HD22 LEU 7 435.586 0.710 59.906 1.00 0.00 +ATOM 88 HD23 LEU 7 436.184 1.160 58.301 1.00 0.00 +ATOM 89 C LEU 7 438.895 -2.422 57.218 1.00 0.00 +ATOM 90 O LEU 7 438.073 -2.696 56.350 1.00 0.00 +ATOM 91 N CY1 8 440.216 -2.516 56.980 1.00 0.00 +ATOM 92 HN CY1 8 440.876 -2.274 57.707 1.00 0.00 +ATOM 93 CA CY1 8 440.734 -2.778 55.645 1.00 0.00 +ATOM 94 HA CY1 8 439.932 -3.089 54.976 1.00 0.00 +ATOM 95 CB CY1 8 441.394 -1.500 55.041 1.00 0.00 +ATOM 96 HB3 CY1 8 440.664 -0.690 55.069 1.00 0.00 +ATOM 97 HB2 CY1 8 441.628 -1.690 53.992 1.00 0.00 +ATOM 98 SG CY1 8 442.927 -0.929 55.864 1.00 0.00 +ATOM 99 C CY1 8 441.758 -3.880 55.649 1.00 0.00 +ATOM 100 O CY1 8 442.398 -4.140 54.634 1.00 0.00 +ATOM 101 N ASN 9 441.979 -4.516 56.811 1.00 0.00 +ATOM 102 H ASN 9 441.458 -4.214 57.622 1.00 0.00 +ATOM 103 CA ASN 9 442.845 -5.661 57.000 1.00 0.00 +ATOM 104 HA ASN 9 442.736 -5.911 58.054 1.00 0.00 +ATOM 105 CB ASN 9 442.332 -6.878 56.184 1.00 0.00 +ATOM 106 HB2 ASN 9 441.272 -6.756 55.955 1.00 0.00 +ATOM 107 HB3 ASN 9 442.876 -6.951 55.241 1.00 0.00 +ATOM 108 CG ASN 9 442.475 -8.159 56.994 1.00 0.00 +ATOM 109 OD1 ASN 9 441.910 -8.288 58.081 1.00 0.00 +ATOM 110 ND2 ASN 9 443.232 -9.147 56.474 1.00 0.00 +ATOM 111 HD21 ASN 9 443.363 -9.994 57.004 1.00 0.00 +ATOM 112 HD22 ASN 9 443.679 -9.024 55.579 1.00 0.00 +ATOM 113 C ASN 9 444.345 -5.426 56.797 1.00 0.00 +ATOM 114 O ASN 9 445.158 -6.284 57.129 1.00 0.00 +ATOM 115 N SER 10 444.776 -4.254 56.269 1.00 0.00 +ATOM 116 H SER 10 444.096 -3.553 56.003 1.00 0.00 +ATOM 117 CA SER 10 446.186 -3.929 56.087 1.00 0.00 +ATOM 118 HA SER 10 446.603 -4.657 55.390 1.00 0.00 +ATOM 119 CB SER 10 446.484 -2.517 55.526 1.00 0.00 +ATOM 120 HB2 SER 10 446.313 -1.770 56.302 1.00 0.00 +ATOM 121 HB3 SER 10 447.530 -2.472 55.221 1.00 0.00 +ATOM 122 OG SER 10 445.652 -2.199 54.421 1.00 0.00 +ATOM 123 HG SER 10 445.490 -3.001 53.918 1.00 0.00 +ATOM 124 C SER 10 446.971 -3.986 57.375 1.00 0.00 +ATOM 125 O SER 10 446.491 -3.565 58.428 1.00 0.00 +ATOM 126 N GLN 11 448.210 -4.503 57.307 1.00 0.00 +ATOM 127 H GLN 11 448.567 -4.809 56.415 1.00 0.00 +ATOM 128 CA GLN 11 449.085 -4.605 58.453 1.00 0.00 +ATOM 129 HA GLN 11 448.521 -5.138 59.214 1.00 0.00 +ATOM 130 CB GLN 11 450.332 -5.452 58.100 1.00 0.00 +ATOM 131 HB2 GLN 11 450.244 -5.820 57.076 1.00 0.00 +ATOM 132 HB3 GLN 11 451.221 -4.822 58.128 1.00 0.00 +ATOM 133 CG GLN 11 450.566 -6.681 59.018 1.00 0.00 +ATOM 134 HG2 GLN 11 451.385 -7.266 58.598 1.00 0.00 +ATOM 135 HG3 GLN 11 450.885 -6.314 59.995 1.00 0.00 +ATOM 136 CD GLN 11 449.365 -7.618 59.235 1.00 0.00 +ATOM 137 OE1 GLN 11 449.260 -8.268 60.276 1.00 0.00 +ATOM 138 NE2 GLN 11 448.445 -7.721 58.251 1.00 0.00 +ATOM 139 HE21 GLN 11 448.565 -7.205 57.394 1.00 0.00 +ATOM 140 HE22 GLN 11 447.627 -8.294 58.398 1.00 0.00 +ATOM 141 C GLN 11 449.444 -3.248 59.028 1.00 0.00 +ATOM 142 O GLN 11 449.590 -2.268 58.301 1.00 0.00 +ATOM 143 N THR 12 449.529 -3.148 60.357 1.00 0.00 +ATOM 144 H THR 12 449.375 -3.966 60.930 1.00 0.00 +ATOM 145 CA THR 12 449.638 -1.861 61.028 1.00 0.00 +ATOM 146 HA THR 12 450.287 -1.205 60.445 1.00 0.00 +ATOM 147 CB THR 12 448.294 -1.143 61.233 1.00 0.00 +ATOM 148 HB THR 12 447.881 -0.944 60.246 1.00 0.00 +ATOM 149 CG2 THR 12 447.286 -2.025 61.987 1.00 0.00 +ATOM 150 HG21 THR 12 447.683 -2.348 62.946 1.00 0.00 +ATOM 151 HG22 THR 12 446.371 -1.460 62.161 1.00 0.00 +ATOM 152 HG23 THR 12 447.025 -2.891 61.382 1.00 0.00 +ATOM 153 OG1 THR 12 448.436 0.100 61.929 1.00 0.00 +ATOM 154 HG1 THR 12 447.570 0.521 61.984 1.00 0.00 +ATOM 155 C THR 12 450.274 -2.070 62.374 1.00 0.00 +ATOM 156 O THR 12 450.214 -3.156 62.943 1.00 0.00 +ATOM 157 N SER 13 450.886 -1.013 62.933 1.00 0.00 +ATOM 158 H SER 13 450.903 -0.137 62.429 1.00 0.00 +ATOM 159 CA SER 13 451.430 -1.025 64.281 1.00 0.00 +ATOM 160 HA SER 13 451.395 -2.033 64.688 1.00 0.00 +ATOM 161 CB SER 13 452.906 -0.557 64.324 1.00 0.00 +ATOM 162 HB2 SER 13 453.296 -0.653 65.338 1.00 0.00 +ATOM 163 HB3 SER 13 453.495 -1.207 63.676 1.00 0.00 +ATOM 164 OG SER 13 453.069 0.799 63.881 1.00 0.00 +ATOM 165 HG SER 13 452.646 1.375 64.524 1.00 0.00 +ATOM 166 C SER 13 450.661 -0.132 65.218 1.00 0.00 +ATOM 167 O SER 13 451.108 0.129 66.336 1.00 0.00 +ATOM 168 N LEU 14 449.497 0.365 64.781 1.00 0.00 +ATOM 169 H LEU 14 449.160 0.098 63.866 1.00 0.00 +ATOM 170 CA LEU 14 448.724 1.350 65.502 1.00 0.00 +ATOM 171 HA LEU 14 449.271 1.660 66.388 1.00 0.00 +ATOM 172 CB LEU 14 448.455 2.613 64.650 1.00 0.00 +ATOM 173 HB2 LEU 14 447.796 2.334 63.838 1.00 0.00 +ATOM 174 HB3 LEU 14 447.935 3.355 65.258 1.00 0.00 +ATOM 175 CG LEU 14 449.708 3.252 64.031 1.00 0.00 +ATOM 176 HG LEU 14 450.297 2.486 63.526 1.00 0.00 +ATOM 177 CD1 LEU 14 449.312 4.280 62.963 1.00 0.00 +ATOM 178 HD11 LEU 14 448.682 5.052 63.406 1.00 0.00 +ATOM 179 HD12 LEU 14 450.200 4.740 62.532 1.00 0.00 +ATOM 180 HD13 LEU 14 448.754 3.787 62.166 1.00 0.00 +ATOM 181 CD2 LEU 14 450.580 3.903 65.106 1.00 0.00 +ATOM 182 HD21 LEU 14 450.842 3.177 65.874 1.00 0.00 +ATOM 183 HD22 LEU 14 451.497 4.260 64.645 1.00 0.00 +ATOM 184 HD23 LEU 14 450.056 4.740 65.564 1.00 0.00 +ATOM 185 C LEU 14 447.373 0.818 65.935 1.00 0.00 +ATOM 186 O LEU 14 446.705 0.048 65.240 1.00 0.00 +ATOM 187 N ARG 15 446.934 1.256 67.124 1.00 0.00 +ATOM 188 H ARG 15 447.530 1.880 67.650 1.00 0.00 +ATOM 189 CA ARG 15 445.597 1.057 67.639 1.00 0.00 +ATOM 190 HA ARG 15 444.930 0.741 66.840 1.00 0.00 +ATOM 191 CB ARG 15 445.590 0.027 68.799 1.00 0.00 +ATOM 192 HB2 ARG 15 446.229 0.418 69.590 1.00 0.00 +ATOM 193 HB3 ARG 15 444.580 -0.049 69.205 1.00 0.00 +ATOM 194 CG ARG 15 446.067 -1.388 68.411 1.00 0.00 +ATOM 195 HG2 ARG 15 445.247 -1.903 67.913 1.00 0.00 +ATOM 196 HG3 ARG 15 446.900 -1.334 67.711 1.00 0.00 +ATOM 197 CD ARG 15 446.506 -2.221 69.612 1.00 0.00 +ATOM 198 HD2 ARG 15 445.737 -2.180 70.384 1.00 0.00 +ATOM 199 HD3 ARG 15 446.665 -3.254 69.303 1.00 0.00 +ATOM 200 NE ARG 15 447.802 -1.630 70.089 1.00 0.00 +ATOM 201 HE ARG 15 448.365 -1.149 69.401 1.00 0.00 +ATOM 202 CZ ARG 15 448.246 -1.690 71.348 1.00 0.00 +ATOM 203 NH1 ARG 15 447.553 -2.309 72.300 1.00 0.00 +ATOM 204 HH11 ARG 15 447.973 -2.446 73.205 1.00 0.00 +ATOM 205 HH12 ARG 15 446.639 -2.687 72.098 1.00 0.00 +ATOM 206 NH2 ARG 15 449.418 -1.141 71.655 1.00 0.00 +ATOM 207 HH21 ARG 15 449.943 -0.651 70.943 1.00 0.00 +ATOM 208 HH22 ARG 15 449.769 -1.170 72.599 1.00 0.00 +ATOM 209 C ARG 15 445.110 2.375 68.209 1.00 0.00 +ATOM 210 O ARG 15 445.907 3.215 68.625 1.00 0.00 +ATOM 211 N CY4 16 443.788 2.613 68.293 1.00 0.00 +ATOM 212 HN CY4 16 443.119 1.934 67.958 1.00 0.00 +ATOM 213 CA CY4 16 443.311 3.779 69.019 1.00 0.00 +ATOM 214 HA CY4 16 444.025 4.597 68.918 1.00 0.00 +ATOM 215 CB CY4 16 441.972 4.308 68.474 1.00 0.00 +ATOM 216 HB3 CY4 16 441.173 3.602 68.703 1.00 0.00 +ATOM 217 HB2 CY4 16 442.046 4.405 67.390 1.00 0.00 +ATOM 218 SG CY4 16 441.584 5.951 69.175 1.00 0.00 +ATOM 219 C CY4 16 443.150 3.442 70.495 1.00 0.00 +ATOM 220 O CY4 16 442.513 2.453 70.850 1.00 0.00 +ATOM 221 N GLY 17 443.719 4.254 71.409 1.00 0.00 +ATOM 222 H GLY 17 444.239 5.064 71.104 1.00 0.00 +ATOM 223 CA GLY 17 443.633 3.960 72.835 1.00 0.00 +ATOM 224 HA2 GLY 17 443.658 2.882 72.998 1.00 0.00 +ATOM 225 HA3 GLY 17 444.507 4.392 73.320 1.00 0.00 +ATOM 226 C GLY 17 442.410 4.514 73.484 1.00 0.00 +ATOM 227 O GLY 17 442.063 4.120 74.590 1.00 0.00 +ATOM 228 N ALA 18 441.728 5.456 72.816 1.00 0.00 +ATOM 229 H ALA 18 442.075 5.760 71.916 1.00 0.00 +ATOM 230 CA ALA 18 440.457 5.972 73.276 1.00 0.00 +ATOM 231 HA ALA 18 440.542 6.244 74.330 1.00 0.00 +ATOM 232 CB ALA 18 440.121 7.239 72.480 1.00 0.00 +ATOM 233 HB1 ALA 18 440.573 7.218 71.493 1.00 0.00 +ATOM 234 HB2 ALA 18 439.042 7.377 72.421 1.00 0.00 +ATOM 235 HB3 ALA 18 440.541 8.097 73.008 1.00 0.00 +ATOM 236 C ALA 18 439.298 4.993 73.142 1.00 0.00 +ATOM 237 O ALA 18 438.401 4.919 73.980 1.00 0.00 +ATOM 238 N CY4 19 439.289 4.217 72.043 1.00 0.00 +ATOM 239 HN CY4 19 440.087 4.221 71.424 1.00 0.00 +ATOM 240 CA CY4 19 438.253 3.250 71.749 1.00 0.00 +ATOM 241 HA CY4 19 437.278 3.692 71.962 1.00 0.00 +ATOM 242 CB CY4 19 438.274 2.807 70.253 1.00 0.00 +ATOM 243 HB3 CY4 19 437.396 2.192 70.051 1.00 0.00 +ATOM 244 HB2 CY4 19 439.160 2.200 70.085 1.00 0.00 +ATOM 245 SG CY4 19 438.331 4.170 69.070 1.00 0.00 +ATOM 246 C CY4 19 438.473 2.024 72.631 1.00 0.00 +ATOM 247 O CY4 19 439.539 1.415 72.597 1.00 0.00 +ATOM 248 N ILE 20 437.481 1.619 73.448 1.00 0.00 +ATOM 249 H ILE 20 436.608 2.127 73.433 1.00 0.00 +ATOM 250 CA ILE 20 437.650 0.621 74.506 1.00 0.00 +ATOM 251 HA ILE 20 438.430 1.013 75.162 1.00 0.00 +ATOM 252 CB ILE 20 436.398 0.441 75.346 1.00 0.00 +ATOM 253 HB ILE 20 436.533 -0.419 76.005 1.00 0.00 +ATOM 254 CG2 ILE 20 436.260 1.688 76.231 1.00 0.00 +ATOM 255 HG21 ILE 20 436.095 2.579 75.622 1.00 0.00 +ATOM 256 HG22 ILE 20 435.416 1.569 76.910 1.00 0.00 +ATOM 257 HG23 ILE 20 437.159 1.825 76.833 1.00 0.00 +ATOM 258 CG1 ILE 20 435.133 0.234 74.487 1.00 0.00 +ATOM 259 HG12 ILE 20 434.851 1.153 73.971 1.00 0.00 +ATOM 260 HG13 ILE 20 435.341 -0.527 73.735 1.00 0.00 +ATOM 261 CD1 ILE 20 433.949 -0.264 75.316 1.00 0.00 +ATOM 262 HD11 ILE 20 434.284 -0.962 76.083 1.00 0.00 +ATOM 263 HD12 ILE 20 433.450 0.580 75.794 1.00 0.00 +ATOM 264 HD13 ILE 20 433.241 -0.765 74.659 1.00 0.00 +ATOM 265 C ILE 20 438.130 -0.763 74.119 1.00 0.00 +ATOM 266 O ILE 20 438.783 -1.439 74.912 1.00 0.00 +ATOM 267 N ARG 21 437.849 -1.254 72.900 1.00 0.00 +ATOM 268 H ARG 21 437.303 -0.716 72.242 1.00 0.00 +ATOM 269 CA ARG 21 438.354 -2.554 72.510 1.00 0.00 +ATOM 270 HA ARG 21 438.476 -3.176 73.392 1.00 0.00 +ATOM 271 CB ARG 21 437.369 -3.277 71.556 1.00 0.00 +ATOM 272 HB2 ARG 21 437.270 -2.685 70.644 1.00 0.00 +ATOM 273 HB3 ARG 21 437.798 -4.238 71.267 1.00 0.00 +ATOM 274 CG ARG 21 435.944 -3.549 72.106 1.00 0.00 +ATOM 275 HG2 ARG 21 435.418 -2.597 72.184 1.00 0.00 +ATOM 276 HG3 ARG 21 435.426 -4.116 71.337 1.00 0.00 +ATOM 277 CD ARG 21 435.776 -4.281 73.452 1.00 0.00 +ATOM 278 HD2 ARG 21 435.702 -3.534 74.243 1.00 0.00 +ATOM 279 HD3 ARG 21 434.862 -4.872 73.456 1.00 0.00 +ATOM 280 NE ARG 21 436.972 -5.119 73.729 1.00 0.00 +ATOM 281 HE ARG 21 437.727 -4.673 74.227 1.00 0.00 +ATOM 282 CZ ARG 21 437.085 -6.424 73.475 1.00 0.00 +ATOM 283 NH1 ARG 21 436.185 -7.072 72.784 1.00 0.00 +ATOM 284 HH11 ARG 21 436.303 -8.053 72.584 1.00 0.00 +ATOM 285 HH12 ARG 21 435.442 -6.560 72.352 1.00 0.00 +ATOM 286 NH2 ARG 21 438.168 -7.023 73.935 1.00 0.00 +ATOM 287 HH21 ARG 21 438.833 -6.512 74.494 1.00 0.00 +ATOM 288 HH22 ARG 21 438.306 -8.006 73.763 1.00 0.00 +ATOM 289 C ARG 21 439.726 -2.482 71.865 1.00 0.00 +ATOM 290 O ARG 21 440.265 -3.505 71.452 1.00 0.00 +ATOM 291 N ARG 22 440.343 -1.280 71.811 1.00 0.00 +ATOM 292 H ARG 22 439.858 -0.479 72.189 1.00 0.00 +ATOM 293 CA ARG 22 441.668 -1.033 71.256 1.00 0.00 +ATOM 294 HA ARG 22 441.767 0.048 71.166 1.00 0.00 +ATOM 295 CB ARG 22 442.755 -1.495 72.262 1.00 0.00 +ATOM 296 HB2 ARG 22 442.437 -2.424 72.738 1.00 0.00 +ATOM 297 HB3 ARG 22 443.702 -1.691 71.761 1.00 0.00 +ATOM 298 CG ARG 22 443.070 -0.435 73.342 1.00 0.00 +ATOM 299 HG2 ARG 22 443.761 0.291 72.913 1.00 0.00 +ATOM 300 HG3 ARG 22 442.155 0.092 73.617 1.00 0.00 +ATOM 301 CD ARG 22 443.670 -1.043 74.619 1.00 0.00 +ATOM 302 HD2 ARG 22 442.872 -1.460 75.235 1.00 0.00 +ATOM 303 HD3 ARG 22 444.349 -1.845 74.330 1.00 0.00 +ATOM 304 NE ARG 22 444.415 0.020 75.386 1.00 0.00 +ATOM 305 HE ARG 22 443.981 0.930 75.448 1.00 0.00 +ATOM 306 CZ ARG 22 445.616 -0.157 75.958 1.00 0.00 +ATOM 307 NH1 ARG 22 446.239 -1.333 75.931 1.00 0.00 +ATOM 308 HH11 ARG 22 445.783 -2.130 75.515 1.00 0.00 +ATOM 309 HH12 ARG 22 447.124 -1.444 76.401 1.00 0.00 +ATOM 310 NH2 ARG 22 446.221 0.871 76.550 1.00 0.00 +ATOM 311 HH21 ARG 22 445.741 1.755 76.634 1.00 0.00 +ATOM 312 HH22 ARG 22 447.134 0.757 76.963 1.00 0.00 +ATOM 313 C ARG 22 441.900 -1.574 69.842 1.00 0.00 +ATOM 314 O ARG 22 442.896 -2.263 69.599 1.00 0.00 +ATOM 315 N PRO 23 441.015 -1.281 68.885 1.00 0.00 +ATOM 316 CD PRO 23 440.001 -0.229 68.986 1.00 0.00 +ATOM 317 HD2 PRO 23 440.401 0.650 69.489 1.00 0.00 +ATOM 318 HD3 PRO 23 439.119 -0.609 69.503 1.00 0.00 +ATOM 319 CG PRO 23 439.646 0.115 67.547 1.00 0.00 +ATOM 320 HG2 PRO 23 440.330 0.873 67.161 1.00 0.00 +ATOM 321 HG3 PRO 23 438.614 0.452 67.472 1.00 0.00 +ATOM 322 CB PRO 23 439.868 -1.215 66.828 1.00 0.00 +ATOM 323 HB2 PRO 23 440.050 -1.065 65.765 1.00 0.00 +ATOM 324 HB3 PRO 23 439.007 -1.867 66.976 1.00 0.00 +ATOM 325 CA PRO 23 441.091 -1.814 67.537 1.00 0.00 +ATOM 326 HA PRO 23 441.000 -2.901 67.561 1.00 0.00 +ATOM 327 C PRO 23 442.354 -1.425 66.813 1.00 0.00 +ATOM 328 O PRO 23 442.760 -0.262 66.849 1.00 0.00 +ATOM 329 N PHE 24 442.969 -2.394 66.119 1.00 0.00 +ATOM 330 H PHE 24 442.568 -3.320 66.123 1.00 0.00 +ATOM 331 CA PHE 24 443.995 -2.137 65.137 1.00 0.00 +ATOM 332 HA PHE 24 444.820 -1.623 65.628 1.00 0.00 +ATOM 333 CB PHE 24 444.526 -3.469 64.557 1.00 0.00 +ATOM 334 HB2 PHE 24 443.684 -4.115 64.311 1.00 0.00 +ATOM 335 HB3 PHE 24 445.096 -3.274 63.648 1.00 0.00 +ATOM 336 CG PHE 24 445.419 -4.142 65.552 1.00 0.00 +ATOM 337 CD1 PHE 24 446.740 -3.698 65.699 1.00 0.00 +ATOM 338 HD1 PHE 24 447.101 -2.870 65.107 1.00 0.00 +ATOM 339 CE1 PHE 24 447.594 -4.307 66.623 1.00 0.00 +ATOM 340 HE1 PHE 24 448.604 -3.954 66.718 1.00 0.00 +ATOM 341 CZ PHE 24 447.138 -5.374 67.407 1.00 0.00 +ATOM 342 HZ PHE 24 447.800 -5.847 68.116 1.00 0.00 +ATOM 343 CE2 PHE 24 445.821 -5.829 67.263 1.00 0.00 +ATOM 344 HE2 PHE 24 445.465 -6.658 67.857 1.00 0.00 +ATOM 345 CD2 PHE 24 444.966 -5.213 66.339 1.00 0.00 +ATOM 346 HD2 PHE 24 443.950 -5.567 66.234 1.00 0.00 +ATOM 347 C PHE 24 443.502 -1.258 63.996 1.00 0.00 +ATOM 348 O PHE 24 442.467 -1.511 63.378 1.00 0.00 +ATOM 349 N LEU 25 444.252 -0.188 63.689 1.00 0.00 +ATOM 350 H LEU 25 445.100 -0.009 64.208 1.00 0.00 +ATOM 351 CA LEU 25 443.880 0.768 62.671 1.00 0.00 +ATOM 352 HA LEU 25 443.181 0.308 61.981 1.00 0.00 +ATOM 353 CB LEU 25 443.265 2.055 63.286 1.00 0.00 +ATOM 354 HB2 LEU 25 443.836 2.343 64.170 1.00 0.00 +ATOM 355 HB3 LEU 25 443.358 2.859 62.555 1.00 0.00 +ATOM 356 CG LEU 25 441.771 1.930 63.649 1.00 0.00 +ATOM 357 HG LEU 25 441.648 1.154 64.405 1.00 0.00 +ATOM 358 CD1 LEU 25 441.231 3.250 64.208 1.00 0.00 +ATOM 359 HD11 LEU 25 441.200 4.009 63.425 1.00 0.00 +ATOM 360 HD12 LEU 25 440.225 3.098 64.600 1.00 0.00 +ATOM 361 HD13 LEU 25 441.872 3.598 65.019 1.00 0.00 +ATOM 362 CD2 LEU 25 440.942 1.567 62.413 1.00 0.00 +ATOM 363 HD21 LEU 25 441.175 0.571 62.052 1.00 0.00 +ATOM 364 HD22 LEU 25 439.883 1.587 62.670 1.00 0.00 +ATOM 365 HD23 LEU 25 441.129 2.289 61.619 1.00 0.00 +ATOM 366 C LEU 25 445.088 1.116 61.839 1.00 0.00 +ATOM 367 O LEU 25 446.133 1.500 62.346 1.00 0.00 +ATOM 368 N CY1 26 445.012 0.969 60.500 1.00 0.00 +ATOM 369 HN CY1 26 444.160 0.624 60.080 1.00 0.00 +ATOM 370 CA CY1 26 446.128 1.312 59.638 1.00 0.00 +ATOM 371 HA CY1 26 447.033 0.912 60.074 1.00 0.00 +ATOM 372 CB CY1 26 446.017 0.688 58.219 1.00 0.00 +ATOM 373 HB3 CY1 26 445.708 -0.353 58.301 1.00 0.00 +ATOM 374 HB2 CY1 26 447.012 0.693 57.775 1.00 0.00 +ATOM 375 SG CY1 26 444.877 1.579 57.082 1.00 0.00 +ATOM 376 C CY1 26 446.327 2.803 59.527 1.00 0.00 +ATOM 377 O CY1 26 445.463 3.575 59.920 1.00 0.00 +ATOM 378 N CYS 27 447.445 3.245 58.932 1.00 0.00 +ATOM 379 H CYS 27 448.109 2.570 58.586 1.00 0.00 +ATOM 380 CA CYS 27 447.806 4.648 58.865 1.00 0.00 +ATOM 381 HA CYS 27 447.990 4.978 59.889 1.00 0.00 +ATOM 382 CB CYS 27 449.128 4.802 58.081 1.00 0.00 +ATOM 383 HB2 CYS 27 448.975 4.548 57.034 1.00 0.00 +ATOM 384 HB3 CYS 27 449.466 5.835 58.134 1.00 0.00 +ATOM 385 SG CYS 27 450.410 3.705 58.790 1.00 0.00 +ATOM 386 HG CYS 27 449.824 2.548 58.469 1.00 0.00 +ATOM 387 C CYS 27 446.752 5.567 58.268 1.00 0.00 +ATOM 388 O CYS 27 446.483 6.628 58.827 1.00 0.00 +ATOM 389 N LYS 28 446.093 5.169 57.159 1.00 0.00 +ATOM 390 H LYS 28 446.302 4.270 56.748 1.00 0.00 +ATOM 391 CA LYS 28 444.963 5.916 56.627 1.00 0.00 +ATOM 392 HA LYS 28 445.251 6.964 56.548 1.00 0.00 +ATOM 393 CB LYS 28 444.624 5.417 55.198 1.00 0.00 +ATOM 394 HB2 LYS 28 444.339 4.365 55.249 1.00 0.00 +ATOM 395 HB3 LYS 28 443.771 5.982 54.819 1.00 0.00 +ATOM 396 CG LYS 28 445.793 5.564 54.208 1.00 0.00 +ATOM 397 HG2 LYS 28 446.010 6.625 54.082 1.00 0.00 +ATOM 398 HG3 LYS 28 446.681 5.090 54.614 1.00 0.00 +ATOM 399 CD LYS 28 445.502 4.962 52.823 1.00 0.00 +ATOM 400 HD2 LYS 28 445.194 3.927 52.972 1.00 0.00 +ATOM 401 HD3 LYS 28 444.681 5.503 52.350 1.00 0.00 +ATOM 402 CE LYS 28 446.731 4.978 51.903 1.00 0.00 +ATOM 403 HE2 LYS 28 446.926 5.998 51.569 1.00 0.00 +ATOM 404 HE3 LYS 28 447.593 4.615 52.465 1.00 0.00 +ATOM 405 NZ LYS 28 446.516 4.091 50.738 1.00 0.00 +ATOM 406 HZ1 LYS 28 446.332 3.152 51.064 1.00 0.00 +ATOM 407 HZ2 LYS 28 445.714 4.405 50.212 1.00 0.00 +ATOM 408 HZ3 LYS 28 447.335 4.083 50.149 1.00 0.00 +ATOM 409 C LYS 28 443.715 5.853 57.509 1.00 0.00 +ATOM 410 O LYS 28 443.213 6.876 57.957 1.00 0.00 +ATOM 411 N CY1 29 443.238 4.647 57.894 1.00 0.00 +ATOM 412 HN CY1 29 443.682 3.804 57.561 1.00 0.00 +ATOM 413 CA CY1 29 442.017 4.515 58.687 1.00 0.00 +ATOM 414 HA CY1 29 441.221 5.046 58.166 1.00 0.00 +ATOM 415 CB CY1 29 441.571 3.039 58.819 1.00 0.00 +ATOM 416 HB3 CY1 29 440.651 3.015 59.402 1.00 0.00 +ATOM 417 HB2 CY1 29 442.337 2.479 59.358 1.00 0.00 +ATOM 418 SG CY1 29 441.252 2.245 57.212 1.00 0.00 +ATOM 419 C CY1 29 442.107 5.096 60.089 1.00 0.00 +ATOM 420 O CY1 29 441.122 5.547 60.670 1.00 0.00 +ATOM 421 N CYS 30 443.311 5.102 60.684 1.00 0.00 +ATOM 422 H CYS 30 444.096 4.716 60.185 1.00 0.00 +ATOM 423 CA CYS 30 443.573 5.789 61.928 1.00 0.00 +ATOM 424 HA CYS 30 442.870 5.418 62.674 1.00 0.00 +ATOM 425 CB CYS 30 445.002 5.474 62.418 1.00 0.00 +ATOM 426 HB2 CYS 30 445.169 4.399 62.345 1.00 0.00 +ATOM 427 HB3 CYS 30 445.739 5.982 61.796 1.00 0.00 +ATOM 428 SG CYS 30 445.226 5.944 64.170 1.00 0.00 +ATOM 429 HG CYS 30 445.337 7.262 63.948 1.00 0.00 +ATOM 430 C CYS 30 443.388 7.291 61.802 1.00 0.00 +ATOM 431 O CYS 30 442.767 7.920 62.651 1.00 0.00 +ATOM 432 N TYR 31 443.877 7.897 60.704 1.00 0.00 +ATOM 433 H TYR 31 444.358 7.346 60.007 1.00 0.00 +ATOM 434 CA TYR 31 443.675 9.306 60.423 1.00 0.00 +ATOM 435 HA TYR 31 444.034 9.874 61.280 1.00 0.00 +ATOM 436 CB TYR 31 444.540 9.733 59.206 1.00 0.00 +ATOM 437 HB2 TYR 31 445.583 9.508 59.417 1.00 0.00 +ATOM 438 HB3 TYR 31 444.252 9.152 58.332 1.00 0.00 +ATOM 439 CG TYR 31 444.413 11.200 58.867 1.00 0.00 +ATOM 440 CD1 TYR 31 445.353 12.145 59.315 1.00 0.00 +ATOM 441 HD1 TYR 31 446.193 11.827 59.916 1.00 0.00 +ATOM 442 CE1 TYR 31 445.198 13.504 58.995 1.00 0.00 +ATOM 443 HE1 TYR 31 445.921 14.226 59.344 1.00 0.00 +ATOM 444 CZ TYR 31 444.101 13.922 58.233 1.00 0.00 +ATOM 445 OH TYR 31 443.933 15.282 57.917 1.00 0.00 +ATOM 446 HH TYR 31 444.586 15.844 58.338 1.00 0.00 +ATOM 447 CE2 TYR 31 443.173 12.989 57.765 1.00 0.00 +ATOM 448 HE2 TYR 31 442.330 13.310 57.171 1.00 0.00 +ATOM 449 CD2 TYR 31 443.338 11.634 58.072 1.00 0.00 +ATOM 450 HD2 TYR 31 442.618 10.918 57.699 1.00 0.00 +ATOM 451 C TYR 31 442.209 9.642 60.210 1.00 0.00 +ATOM 452 O TYR 31 441.709 10.572 60.840 1.00 0.00 +ATOM 453 N ASP 32 441.484 8.856 59.383 1.00 0.00 +ATOM 454 H ASP 32 441.948 8.098 58.899 1.00 0.00 +ATOM 455 CA ASP 32 440.075 9.062 59.093 1.00 0.00 +ATOM 456 HA ASP 32 439.948 10.028 58.603 1.00 0.00 +ATOM 457 CB ASP 32 439.561 7.944 58.152 1.00 0.00 +ATOM 458 HB2 ASP 32 439.650 6.976 58.648 1.00 0.00 +ATOM 459 HB3 ASP 32 438.512 8.142 57.942 1.00 0.00 +ATOM 460 CG ASP 32 440.316 7.904 56.836 1.00 0.00 +ATOM 461 OD1 ASP 32 440.565 6.768 56.351 1.00 0.00 +ATOM 462 OD2 ASP 32 440.646 8.995 56.311 1.00 0.00 +ATOM 463 C ASP 32 439.222 9.034 60.359 1.00 0.00 +ATOM 464 O ASP 32 438.350 9.874 60.584 1.00 0.00 +ATOM 465 N HD2 33 439.510 8.061 61.245 1.00 0.00 +ATOM 466 H HD2 33 440.218 7.379 61.008 1.00 0.00 +ATOM 467 CA HD2 33 438.903 7.969 62.556 1.00 0.00 +ATOM 468 HA HD2 33 437.823 7.980 62.420 1.00 0.00 +ATOM 469 CB HD2 33 439.290 6.613 63.191 1.00 0.00 +ATOM 470 HB2 HD2 33 438.903 5.806 62.567 1.00 0.00 +ATOM 471 HB3 HD2 33 440.377 6.527 63.215 1.00 0.00 +ATOM 472 CG HD2 33 438.774 6.429 64.582 1.00 0.00 +ATOM 473 ND1 HD2 33 437.417 6.495 64.818 1.00 0.00 +ATOM 474 HD1 HD2 33 436.683 6.606 64.129 1.00 0.00 +ATOM 475 CE1 HD2 33 437.285 6.394 66.118 1.00 0.00 +ATOM 476 HE1 HD2 33 436.334 6.391 66.631 1.00 0.00 +ATOM 477 NE2 HD2 33 438.483 6.268 66.728 1.00 0.00 +ATOM 478 CD2 HD2 33 439.449 6.289 65.749 1.00 0.00 +ATOM 479 HD2 HD2 33 440.520 6.243 65.885 1.00 0.00 +ATOM 480 C HD2 33 439.262 9.104 63.519 1.00 0.00 +ATOM 481 O HD2 33 438.388 9.763 64.076 1.00 0.00 +ATOM 482 N VAL 34 440.560 9.406 63.750 1.00 0.00 +ATOM 483 H VAL 34 441.293 8.886 63.288 1.00 0.00 +ATOM 484 CA VAL 34 440.924 10.391 64.764 1.00 0.00 +ATOM 485 HA VAL 34 440.313 10.159 65.638 1.00 0.00 +ATOM 486 CB VAL 34 442.370 10.327 65.263 1.00 0.00 +ATOM 487 HB VAL 34 442.461 10.995 66.121 1.00 0.00 +ATOM 488 CG1 VAL 34 442.715 8.908 65.754 1.00 0.00 +ATOM 489 HG11 VAL 34 442.744 8.184 64.954 1.00 0.00 +ATOM 490 HG12 VAL 34 443.688 8.922 66.243 1.00 0.00 +ATOM 491 HG13 VAL 34 441.974 8.571 66.477 1.00 0.00 +ATOM 492 CG2 VAL 34 443.373 10.809 64.199 1.00 0.00 +ATOM 493 HG21 VAL 34 443.348 11.897 64.125 1.00 0.00 +ATOM 494 HG22 VAL 34 444.384 10.509 64.471 1.00 0.00 +ATOM 495 HG23 VAL 34 443.132 10.382 63.230 1.00 0.00 +ATOM 496 C VAL 34 440.589 11.815 64.394 1.00 0.00 +ATOM 497 O VAL 34 440.174 12.588 65.254 1.00 0.00 +ATOM 498 N ILE 35 440.750 12.224 63.115 1.00 0.00 +ATOM 499 H ILE 35 441.062 11.556 62.422 1.00 0.00 +ATOM 500 CA ILE 35 440.649 13.615 62.707 1.00 0.00 +ATOM 501 HA ILE 35 441.362 14.152 63.332 1.00 0.00 +ATOM 502 CB ILE 35 441.091 13.794 61.251 1.00 0.00 +ATOM 503 HB ILE 35 442.044 13.275 61.128 1.00 0.00 +ATOM 504 CG2 ILE 35 440.080 13.160 60.280 1.00 0.00 +ATOM 505 HG21 ILE 35 439.188 13.780 60.190 1.00 0.00 +ATOM 506 HG22 ILE 35 440.534 13.067 59.293 1.00 0.00 +ATOM 507 HG23 ILE 35 439.780 12.169 60.613 1.00 0.00 +ATOM 508 CG1 ILE 35 441.307 15.255 60.809 1.00 0.00 +ATOM 509 HG12 ILE 35 441.698 15.252 59.791 1.00 0.00 +ATOM 510 HG13 ILE 35 440.353 15.784 60.798 1.00 0.00 +ATOM 511 CD1 ILE 35 442.277 16.040 61.689 1.00 0.00 +ATOM 512 HD11 ILE 35 443.202 15.476 61.807 1.00 0.00 +ATOM 513 HD12 ILE 35 442.502 16.995 61.213 1.00 0.00 +ATOM 514 HD13 ILE 35 441.836 16.234 62.667 1.00 0.00 +ATOM 515 C ILE 35 439.286 14.227 62.971 1.00 0.00 +ATOM 516 O ILE 35 439.191 15.374 63.408 1.00 0.00 +ATOM 517 N SER 36 438.187 13.477 62.756 1.00 0.00 +ATOM 518 H SER 36 438.283 12.526 62.427 1.00 0.00 +ATOM 519 CA SER 36 436.860 14.058 62.837 1.00 0.00 +ATOM 520 HA SER 36 436.933 15.144 62.893 1.00 0.00 +ATOM 521 CB SER 36 436.063 13.755 61.546 1.00 0.00 +ATOM 522 HB2 SER 36 435.157 14.362 61.542 1.00 0.00 +ATOM 523 HB3 SER 36 436.661 14.023 60.674 1.00 0.00 +ATOM 524 OG SER 36 435.688 12.376 61.468 1.00 0.00 +ATOM 525 HG SER 36 436.449 11.862 61.182 1.00 0.00 +ATOM 526 C SER 36 436.051 13.617 64.035 1.00 0.00 +ATOM 527 O SER 36 434.935 14.097 64.233 1.00 0.00 +ATOM 528 N THR 37 436.587 12.728 64.892 1.00 0.00 +ATOM 529 H THR 37 437.509 12.357 64.710 1.00 0.00 +ATOM 530 CA THR 37 435.916 12.325 66.125 1.00 0.00 +ATOM 531 HA THR 37 434.887 12.685 66.115 1.00 0.00 +ATOM 532 CB THR 37 435.821 10.811 66.347 1.00 0.00 +ATOM 533 HB THR 37 435.090 10.623 67.131 1.00 0.00 +ATOM 534 CG2 THR 37 435.347 10.104 65.076 1.00 0.00 +ATOM 535 HG21 THR 37 435.992 10.307 64.225 1.00 0.00 +ATOM 536 HG22 THR 37 435.314 9.027 65.248 1.00 0.00 +ATOM 537 HG23 THR 37 434.341 10.445 64.832 1.00 0.00 +ATOM 538 OG1 THR 37 437.050 10.221 66.757 1.00 0.00 +ATOM 539 HG1 THR 37 437.619 10.156 65.982 1.00 0.00 +ATOM 540 C THR 37 436.582 12.943 67.343 1.00 0.00 +ATOM 541 O THR 37 437.502 13.766 67.253 1.00 0.00 +ATOM 542 N SER 38 436.186 12.549 68.566 1.00 0.00 +ATOM 543 H SER 38 435.449 11.865 68.663 1.00 0.00 +ATOM 544 CA SER 38 436.796 13.067 69.779 1.00 0.00 +ATOM 545 HA SER 38 437.195 14.067 69.610 1.00 0.00 +ATOM 546 CB SER 38 435.775 13.158 70.938 1.00 0.00 +ATOM 547 HB2 SER 38 436.271 13.492 71.850 1.00 0.00 +ATOM 548 HB3 SER 38 435.007 13.886 70.675 1.00 0.00 +ATOM 549 OG SER 38 435.150 11.889 71.166 1.00 0.00 +ATOM 550 HG SER 38 434.512 11.986 71.878 1.00 0.00 +ATOM 551 C SER 38 437.922 12.171 70.248 1.00 0.00 +ATOM 552 O SER 38 438.568 12.425 71.261 1.00 0.00 +ATOM 553 N HD2 39 438.205 11.098 69.495 1.00 0.00 +ATOM 554 H HD2 39 437.675 10.934 68.650 1.00 0.00 +ATOM 555 CA HD2 39 439.189 10.106 69.870 1.00 0.00 +ATOM 556 HA HD2 39 439.233 10.021 70.957 1.00 0.00 +ATOM 557 CB HD2 39 438.815 8.731 69.290 1.00 0.00 +ATOM 558 HB2 HD2 39 438.653 8.816 68.215 1.00 0.00 +ATOM 559 HB3 HD2 39 439.656 8.060 69.433 1.00 0.00 +ATOM 560 CG HD2 39 437.595 8.132 69.916 1.00 0.00 +ATOM 561 ND1 HD2 39 437.025 7.028 69.325 1.00 0.00 +ATOM 562 HD1 HD2 39 437.286 6.582 68.452 1.00 0.00 +ATOM 563 CE1 HD2 39 436.056 6.659 70.137 1.00 0.00 +ATOM 564 HE1 HD2 39 435.486 5.766 69.984 1.00 0.00 +ATOM 565 NE2 HD2 39 435.977 7.466 71.219 1.00 0.00 +ATOM 566 CD2 HD2 39 436.959 8.423 71.079 1.00 0.00 +ATOM 567 HD2 HD2 39 437.191 9.217 71.776 1.00 0.00 +ATOM 568 C HD2 39 440.577 10.420 69.365 1.00 0.00 +ATOM 569 O HD2 39 440.936 10.077 68.246 1.00 0.00 +ATOM 570 N LYS 40 441.419 11.057 70.191 1.00 0.00 +ATOM 571 H LYS 40 441.098 11.343 71.105 1.00 0.00 +ATOM 572 CA LYS 40 442.664 11.623 69.704 1.00 0.00 +ATOM 573 HA LYS 40 442.719 11.558 68.619 1.00 0.00 +ATOM 574 CB LYS 40 442.663 13.113 70.102 1.00 0.00 +ATOM 575 HB2 LYS 40 442.450 13.194 71.169 1.00 0.00 +ATOM 576 HB3 LYS 40 443.650 13.543 69.935 1.00 0.00 +ATOM 577 CG LYS 40 441.636 13.957 69.320 1.00 0.00 +ATOM 578 HG2 LYS 40 440.682 13.431 69.273 1.00 0.00 +ATOM 579 HG3 LYS 40 441.484 14.900 69.845 1.00 0.00 +ATOM 580 CD LYS 40 442.153 14.259 67.902 1.00 0.00 +ATOM 581 HD2 LYS 40 443.063 14.825 67.951 1.00 0.00 +ATOM 582 HD3 LYS 40 442.403 13.315 67.421 1.00 0.00 +ATOM 583 CE LYS 40 441.237 14.996 66.925 1.00 0.00 +ATOM 584 HE2 LYS 40 441.667 15.984 66.753 1.00 0.00 +ATOM 585 HE3 LYS 40 441.215 14.470 65.971 1.00 0.00 +ATOM 586 NZ LYS 40 439.872 15.175 67.447 1.00 0.00 +ATOM 587 HZ1 LYS 40 439.353 15.786 66.833 1.00 0.00 +ATOM 588 HZ2 LYS 40 439.401 14.280 67.480 1.00 0.00 +ATOM 589 HZ3 LYS 40 439.912 15.576 68.373 1.00 0.00 +ATOM 590 C LYS 40 443.920 10.931 70.223 1.00 0.00 +ATOM 591 O LYS 40 445.035 11.376 69.974 1.00 0.00 +ATOM 592 N LEU 41 443.771 9.787 70.917 1.00 0.00 +ATOM 593 H LEU 41 442.844 9.415 71.046 1.00 0.00 +ATOM 594 CA LEU 41 444.876 9.072 71.543 1.00 0.00 +ATOM 595 HA LEU 41 445.759 9.712 71.596 1.00 0.00 +ATOM 596 CB LEU 41 444.494 8.669 72.992 1.00 0.00 +ATOM 597 HB2 LEU 41 444.204 9.567 73.541 1.00 0.00 +ATOM 598 HB3 LEU 41 443.603 8.042 72.929 1.00 0.00 +ATOM 599 CG LEU 41 445.575 7.917 73.805 1.00 0.00 +ATOM 600 HG LEU 41 446.150 7.267 73.145 1.00 0.00 +ATOM 601 CD1 LEU 41 446.545 8.886 74.490 1.00 0.00 +ATOM 602 HD11 LEU 41 446.010 9.524 75.194 1.00 0.00 +ATOM 603 HD12 LEU 41 447.314 8.328 75.025 1.00 0.00 +ATOM 604 HD13 LEU 41 447.031 9.515 73.742 1.00 0.00 +ATOM 605 CD2 LEU 41 444.912 7.018 74.857 1.00 0.00 +ATOM 606 HD21 LEU 41 444.215 6.336 74.380 1.00 0.00 +ATOM 607 HD22 LEU 41 445.673 6.439 75.380 1.00 0.00 +ATOM 608 HD23 LEU 41 444.368 7.629 75.579 1.00 0.00 +ATOM 609 C LEU 41 445.218 7.805 70.775 1.00 0.00 +ATOM 610 O LEU 41 444.423 6.870 70.686 1.00 0.00 +ATOM 611 N VAL 42 446.440 7.726 70.219 1.00 0.00 +ATOM 612 H VAL 42 447.081 8.500 70.328 1.00 0.00 +ATOM 613 CA VAL 42 446.878 6.604 69.403 1.00 0.00 +ATOM 614 HA VAL 42 446.040 5.934 69.208 1.00 0.00 +ATOM 615 CB VAL 42 447.410 7.077 68.054 1.00 0.00 +ATOM 616 HB VAL 42 448.223 7.778 68.223 1.00 0.00 +ATOM 617 CG1 VAL 42 447.923 5.912 67.183 1.00 0.00 +ATOM 618 HG11 VAL 42 447.143 5.159 67.063 1.00 0.00 +ATOM 619 HG12 VAL 42 448.206 6.285 66.200 1.00 0.00 +ATOM 620 HG13 VAL 42 448.806 5.458 67.633 1.00 0.00 +ATOM 621 CG2 VAL 42 446.285 7.802 67.294 1.00 0.00 +ATOM 622 HG21 VAL 42 445.969 8.695 67.832 1.00 0.00 +ATOM 623 HG22 VAL 42 446.633 8.099 66.305 1.00 0.00 +ATOM 624 HG23 VAL 42 445.427 7.138 67.176 1.00 0.00 +ATOM 625 C VAL 42 447.941 5.822 70.150 1.00 0.00 +ATOM 626 O VAL 42 448.793 6.378 70.839 1.00 0.00 +ATOM 627 N LEU 43 447.903 4.484 70.055 1.00 0.00 +ATOM 628 H LEU 43 447.205 4.058 69.469 1.00 0.00 +ATOM 629 CA LEU 43 448.872 3.618 70.674 1.00 0.00 +ATOM 630 HA LEU 43 449.556 4.171 71.318 1.00 0.00 +ATOM 631 CB LEU 43 448.206 2.487 71.493 1.00 0.00 +ATOM 632 HB2 LEU 43 447.654 1.852 70.799 1.00 0.00 +ATOM 633 HB3 LEU 43 448.988 1.875 71.945 1.00 0.00 +ATOM 634 CG LEU 43 447.225 2.931 72.586 1.00 0.00 +ATOM 635 HG LEU 43 446.509 3.634 72.163 1.00 0.00 +ATOM 636 CD1 LEU 43 446.447 1.697 73.052 1.00 0.00 +ATOM 637 HD11 LEU 43 447.130 0.953 73.461 1.00 0.00 +ATOM 638 HD12 LEU 43 445.732 1.991 73.818 1.00 0.00 +ATOM 639 HD13 LEU 43 445.900 1.265 72.213 1.00 0.00 +ATOM 640 CD2 LEU 43 447.932 3.607 73.766 1.00 0.00 +ATOM 641 HD21 LEU 43 448.380 4.541 73.431 1.00 0.00 +ATOM 642 HD22 LEU 43 447.208 3.838 74.548 1.00 0.00 +ATOM 643 HD23 LEU 43 448.707 2.955 74.169 1.00 0.00 +ATOM 644 C LEU 43 449.645 2.919 69.588 1.00 0.00 +ATOM 645 O LEU 43 449.059 2.269 68.721 1.00 0.00 +ATOM 646 N SER 44 450.982 2.979 69.641 1.00 0.00 +ATOM 647 H SER 44 451.420 3.562 70.340 1.00 0.00 +ATOM 648 CA SER 44 451.823 2.026 68.936 1.00 0.00 +ATOM 649 HA SER 44 451.233 1.499 68.198 1.00 0.00 +ATOM 650 CB SER 44 452.987 2.726 68.182 1.00 0.00 +ATOM 651 HB2 SER 44 452.566 3.420 67.454 1.00 0.00 +ATOM 652 HB3 SER 44 453.586 3.301 68.889 1.00 0.00 +ATOM 653 OG SER 44 453.840 1.803 67.492 1.00 0.00 +ATOM 654 HG SER 44 454.433 2.304 66.928 1.00 0.00 +ATOM 655 C SER 44 452.300 1.009 69.957 1.00 0.00 +ATOM 656 O SER 44 451.496 0.348 70.621 1.00 0.00 +ATOM 657 N VAL 45 453.620 0.848 70.147 1.00 0.00 +ATOM 658 H VAL 45 454.264 1.340 69.545 1.00 0.00 +ATOM 659 CA VAL 45 454.168 0.136 71.288 1.00 0.00 +ATOM 660 HA VAL 45 453.546 -0.736 71.491 1.00 0.00 +ATOM 661 CB VAL 45 455.579 -0.352 70.998 1.00 0.00 +ATOM 662 HB VAL 45 456.263 0.498 70.960 1.00 0.00 +ATOM 663 CG1 VAL 45 456.052 -1.333 72.087 1.00 0.00 +ATOM 664 HG11 VAL 45 455.353 -2.165 72.180 1.00 0.00 +ATOM 665 HG12 VAL 45 457.036 -1.725 71.827 1.00 0.00 +ATOM 666 HG13 VAL 45 456.140 -0.825 73.047 1.00 0.00 +ATOM 667 CG2 VAL 45 455.598 -1.056 69.627 1.00 0.00 +ATOM 668 HG21 VAL 45 455.435 -0.347 68.815 1.00 0.00 +ATOM 669 HG22 VAL 45 456.576 -1.512 69.467 1.00 0.00 +ATOM 670 HG23 VAL 45 454.841 -1.836 69.592 1.00 0.00 +ATOM 671 C VAL 45 454.146 1.034 72.517 1.00 0.00 +ATOM 672 O VAL 45 454.044 0.578 73.652 1.00 0.00 +ATOM 673 N ASN 46 454.151 2.361 72.295 1.00 0.00 +ATOM 674 H ASN 46 454.208 2.698 71.346 1.00 0.00 +ATOM 675 CA ASN 46 453.990 3.354 73.333 1.00 0.00 +ATOM 676 HA ASN 46 453.864 2.884 74.308 1.00 0.00 +ATOM 677 CB ASN 46 455.193 4.329 73.401 1.00 0.00 +ATOM 678 HB2 ASN 46 455.291 4.850 72.448 1.00 0.00 +ATOM 679 HB3 ASN 46 455.005 5.078 74.172 1.00 0.00 +ATOM 680 CG ASN 46 456.504 3.621 73.713 1.00 0.00 +ATOM 681 OD1 ASN 46 456.923 3.532 74.866 1.00 0.00 +ATOM 682 ND2 ASN 46 457.221 3.166 72.661 1.00 0.00 +ATOM 683 HD21 ASN 46 456.921 3.371 71.721 1.00 0.00 +ATOM 684 HD22 ASN 46 458.093 2.688 72.831 1.00 0.00 +ATOM 685 C ASN 46 452.765 4.182 72.978 1.00 0.00 +ATOM 686 O ASN 46 452.445 4.278 71.787 1.00 0.00 +ATOM 687 N PRO 47 452.035 4.789 73.911 1.00 0.00 +ATOM 688 CD PRO 47 452.147 4.557 75.354 1.00 0.00 +ATOM 689 HD2 PRO 47 453.039 5.053 75.740 1.00 0.00 +ATOM 690 HD3 PRO 47 452.158 3.494 75.595 1.00 0.00 +ATOM 691 CG PRO 47 450.891 5.214 75.921 1.00 0.00 +ATOM 692 HG2 PRO 47 451.023 5.508 76.962 1.00 0.00 +ATOM 693 HG3 PRO 47 450.040 4.540 75.814 1.00 0.00 +ATOM 694 CB PRO 47 450.714 6.427 75.003 1.00 0.00 +ATOM 695 HB2 PRO 47 451.373 7.228 75.343 1.00 0.00 +ATOM 696 HB3 PRO 47 449.679 6.771 74.984 1.00 0.00 +ATOM 697 CA PRO 47 451.168 5.925 73.621 1.00 0.00 +ATOM 698 HA PRO 47 450.299 5.555 73.081 1.00 0.00 +ATOM 699 C PRO 47 451.821 7.025 72.803 1.00 0.00 +ATOM 700 O PRO 47 452.976 7.368 73.051 1.00 0.00 +ATOM 701 N TYR 48 451.097 7.610 71.839 1.00 0.00 +ATOM 702 H TYR 48 450.156 7.294 71.663 1.00 0.00 +ATOM 703 CA TYR 48 451.530 8.824 71.181 1.00 0.00 +ATOM 704 HA TYR 48 452.616 8.847 71.104 1.00 0.00 +ATOM 705 CB TYR 48 450.927 8.956 69.749 1.00 0.00 +ATOM 706 HB2 TYR 48 449.852 8.775 69.794 1.00 0.00 +ATOM 707 HB3 TYR 48 451.077 9.982 69.409 1.00 0.00 +ATOM 708 CG TYR 48 451.547 8.046 68.707 1.00 0.00 +ATOM 709 CD1 TYR 48 452.755 7.344 68.905 1.00 0.00 +ATOM 710 HD1 TYR 48 453.269 7.359 69.853 1.00 0.00 +ATOM 711 CE1 TYR 48 453.331 6.604 67.865 1.00 0.00 +ATOM 712 HE1 TYR 48 454.251 6.067 68.027 1.00 0.00 +ATOM 713 CZ TYR 48 452.728 6.572 66.612 1.00 0.00 +ATOM 714 OH TYR 48 453.339 5.869 65.564 1.00 0.00 +ATOM 715 HH TYR 48 452.901 6.015 64.718 1.00 0.00 +ATOM 716 CE2 TYR 48 451.526 7.243 66.394 1.00 0.00 +ATOM 717 HE2 TYR 48 451.053 7.210 65.425 1.00 0.00 +ATOM 718 CD2 TYR 48 450.936 7.965 67.439 1.00 0.00 +ATOM 719 HD2 TYR 48 450.029 8.509 67.246 1.00 0.00 +ATOM 720 C TYR 48 451.132 10.014 72.041 1.00 0.00 +ATOM 721 O TYR 48 450.010 10.509 71.978 1.00 0.00 +ATOM 722 N VAL 49 452.067 10.475 72.895 1.00 0.00 +ATOM 723 H VAL 49 452.975 10.032 72.902 1.00 0.00 +ATOM 724 CA VAL 49 451.875 11.562 73.841 1.00 0.00 +ATOM 725 HA VAL 49 451.063 12.210 73.512 1.00 0.00 +ATOM 726 CB VAL 49 451.588 11.083 75.267 1.00 0.00 +ATOM 727 HB VAL 49 451.487 11.949 75.923 1.00 0.00 +ATOM 728 CG1 VAL 49 450.262 10.301 75.295 1.00 0.00 +ATOM 729 HG11 VAL 49 450.357 9.367 74.743 1.00 0.00 +ATOM 730 HG12 VAL 49 449.994 10.073 76.327 1.00 0.00 +ATOM 731 HG13 VAL 49 449.468 10.890 74.842 1.00 0.00 +ATOM 732 CG2 VAL 49 452.741 10.194 75.778 1.00 0.00 +ATOM 733 HG21 VAL 49 453.666 10.766 75.862 1.00 0.00 +ATOM 734 HG22 VAL 49 452.493 9.824 76.773 1.00 0.00 +ATOM 735 HG23 VAL 49 452.901 9.339 75.122 1.00 0.00 +ATOM 736 C VAL 49 453.158 12.361 73.856 1.00 0.00 +ATOM 737 O VAL 49 454.195 11.874 73.412 1.00 0.00 +ATOM 738 N CY2 50 453.175 13.615 74.345 1.00 0.00 +ATOM 739 HN CY2 50 452.336 14.040 74.713 1.00 0.00 +ATOM 740 CA CY2 50 454.444 14.307 74.495 1.00 0.00 +ATOM 741 HA CY2 50 454.980 14.226 73.549 1.00 0.00 +ATOM 742 CB CY2 50 454.255 15.822 74.754 1.00 0.00 +ATOM 743 HB3 CY2 50 453.795 15.960 75.734 1.00 0.00 +ATOM 744 HB2 CY2 50 453.576 16.212 73.996 1.00 0.00 +ATOM 745 SG CY2 50 455.823 16.771 74.667 1.00 0.00 +ATOM 746 C CY2 50 455.312 13.693 75.596 1.00 0.00 +ATOM 747 O CY2 50 454.882 13.544 76.734 1.00 0.00 +ATOM 748 N ASN 51 456.579 13.347 75.293 1.00 0.00 +ATOM 749 H ASN 51 456.921 13.478 74.354 1.00 0.00 +ATOM 750 CA ASN 51 457.448 12.719 76.275 1.00 0.00 +ATOM 751 HA ASN 51 456.857 12.135 76.983 1.00 0.00 +ATOM 752 CB ASN 51 458.472 11.774 75.586 1.00 0.00 +ATOM 753 HB2 ASN 51 458.940 12.285 74.744 1.00 0.00 +ATOM 754 HB3 ASN 51 459.261 11.511 76.292 1.00 0.00 +ATOM 755 CG ASN 51 457.854 10.471 75.102 1.00 0.00 +ATOM 756 OD1 ASN 51 456.673 10.326 74.789 1.00 0.00 +ATOM 757 ND2 ASN 51 458.721 9.442 74.957 1.00 0.00 +ATOM 758 HD21 ASN 51 458.377 8.573 74.576 1.00 0.00 +ATOM 759 HD22 ASN 51 459.640 9.499 75.366 1.00 0.00 +ATOM 760 C ASN 51 458.266 13.736 77.060 1.00 0.00 +ATOM 761 O ASN 51 459.072 13.371 77.915 1.00 0.00 +ATOM 762 N ALA 52 458.096 15.046 76.807 1.00 0.00 +ATOM 763 H ALA 52 457.420 15.339 76.114 1.00 0.00 +ATOM 764 CA ALA 52 458.775 16.063 77.575 1.00 0.00 +ATOM 765 HA ALA 52 459.834 15.810 77.564 1.00 0.00 +ATOM 766 CB ALA 52 458.640 17.428 76.893 1.00 0.00 +ATOM 767 HB1 ALA 52 459.186 18.180 77.465 1.00 0.00 +ATOM 768 HB2 ALA 52 459.056 17.376 75.887 1.00 0.00 +ATOM 769 HB3 ALA 52 457.590 17.716 76.840 1.00 0.00 +ATOM 770 C ALA 52 458.270 16.157 79.015 1.00 0.00 +ATOM 771 O ALA 52 457.058 16.278 79.221 1.00 0.00 +ATOM 772 N PRO 53 459.120 16.094 80.041 1.00 0.00 +ATOM 773 CD PRO 53 460.582 16.030 79.933 1.00 0.00 +ATOM 774 HD2 PRO 53 460.962 16.739 79.197 1.00 0.00 +ATOM 775 HD3 PRO 53 460.882 15.013 79.679 1.00 0.00 +ATOM 776 CG PRO 53 461.099 16.396 81.322 1.00 0.00 +ATOM 777 HG2 PRO 53 461.243 17.476 81.381 1.00 0.00 +ATOM 778 HG3 PRO 53 462.025 15.873 81.561 1.00 0.00 +ATOM 779 CB PRO 53 459.953 15.985 82.253 1.00 0.00 +ATOM 780 HB2 PRO 53 459.941 16.588 83.162 1.00 0.00 +ATOM 781 HB3 PRO 53 460.066 14.930 82.510 1.00 0.00 +ATOM 782 CA PRO 53 458.672 16.162 81.424 1.00 0.00 +ATOM 783 HA PRO 53 458.025 15.305 81.618 1.00 0.00 +ATOM 784 C PRO 53 457.897 17.431 81.751 1.00 0.00 +ATOM 785 O PRO 53 458.400 18.534 81.552 1.00 0.00 +ATOM 786 N GLY 54 456.658 17.284 82.264 1.00 0.00 +ATOM 787 H GLY 54 456.286 16.355 82.399 1.00 0.00 +ATOM 788 CA GLY 54 455.786 18.414 82.569 1.00 0.00 +ATOM 789 HA2 GLY 54 455.202 18.151 83.451 1.00 0.00 +ATOM 790 HA3 GLY 54 456.391 19.285 82.825 1.00 0.00 +ATOM 791 C GLY 54 454.820 18.808 81.486 1.00 0.00 +ATOM 792 O GLY 54 454.078 19.769 81.651 1.00 0.00 +ATOM 793 N CY2 55 454.788 18.085 80.356 1.00 0.00 +ATOM 794 HN CY2 55 455.418 17.303 80.246 1.00 0.00 +ATOM 795 CA CY2 55 453.818 18.314 79.300 1.00 0.00 +ATOM 796 HA CY2 55 453.382 19.309 79.395 1.00 0.00 +ATOM 797 CB CY2 55 454.517 18.226 77.923 1.00 0.00 +ATOM 798 HB3 CY2 55 454.698 17.177 77.678 1.00 0.00 +ATOM 799 HB2 CY2 55 455.484 18.723 78.000 1.00 0.00 +ATOM 800 SG CY2 55 453.561 19.021 76.586 1.00 0.00 +ATOM 801 C CY2 55 452.713 17.274 79.340 1.00 0.00 +ATOM 802 O CY2 55 452.949 16.119 79.683 1.00 0.00 +ATOM 803 N ASP 56 451.474 17.656 78.984 1.00 0.00 +ATOM 804 H ASP 56 451.317 18.615 78.705 1.00 0.00 +ATOM 805 CA ASP 56 450.317 16.781 79.012 1.00 0.00 +ATOM 806 HA ASP 56 450.619 15.790 79.349 1.00 0.00 +ATOM 807 CB ASP 56 449.311 17.326 80.057 1.00 0.00 +ATOM 808 HB2 ASP 56 448.440 16.672 80.106 1.00 0.00 +ATOM 809 HB3 ASP 56 449.789 17.312 81.038 1.00 0.00 +ATOM 810 CG ASP 56 448.856 18.750 79.763 1.00 0.00 +ATOM 811 OD1 ASP 56 449.383 19.380 78.806 1.00 0.00 +ATOM 812 OD2 ASP 56 447.973 19.227 80.515 1.00 0.00 +ATOM 813 C ASP 56 449.631 16.576 77.652 1.00 0.00 +ATOM 814 O ASP 56 448.541 16.006 77.571 1.00 0.00 +ATOM 815 N VAL 57 450.253 16.999 76.531 1.00 0.00 +ATOM 816 H VAL 57 451.147 17.462 76.620 1.00 0.00 +ATOM 817 CA VAL 57 449.715 16.817 75.181 1.00 0.00 +ATOM 818 HA VAL 57 448.720 17.266 75.184 1.00 0.00 +ATOM 819 CB VAL 57 450.513 17.554 74.107 1.00 0.00 +ATOM 820 HB VAL 57 451.535 17.177 74.088 1.00 0.00 +ATOM 821 CG1 VAL 57 449.881 17.387 72.707 1.00 0.00 +ATOM 822 HG11 VAL 57 448.832 17.685 72.725 1.00 0.00 +ATOM 823 HG12 VAL 57 450.412 18.011 71.988 1.00 0.00 +ATOM 824 HG13 VAL 57 449.953 16.355 72.365 1.00 0.00 +ATOM 825 CG2 VAL 57 450.546 19.055 74.440 1.00 0.00 +ATOM 826 HG21 VAL 57 450.892 19.233 75.458 1.00 0.00 +ATOM 827 HG22 VAL 57 451.226 19.566 73.759 1.00 0.00 +ATOM 828 HG23 VAL 57 449.549 19.484 74.329 1.00 0.00 +ATOM 829 C VAL 57 449.558 15.361 74.755 1.00 0.00 +ATOM 830 O VAL 57 450.526 14.649 74.491 1.00 0.00 +ATOM 831 N THR 58 448.299 14.905 74.651 1.00 0.00 +ATOM 832 H THR 58 447.546 15.538 74.878 1.00 0.00 +ATOM 833 CA THR 58 447.926 13.538 74.314 1.00 0.00 +ATOM 834 HA THR 58 448.809 12.902 74.310 1.00 0.00 +ATOM 835 CB THR 58 446.918 12.989 75.317 1.00 0.00 +ATOM 836 HB THR 58 446.480 12.055 74.964 1.00 0.00 +ATOM 837 CG2 THR 58 447.614 12.733 76.660 1.00 0.00 +ATOM 838 HG21 THR 58 448.253 11.857 76.579 1.00 0.00 +ATOM 839 HG22 THR 58 448.224 13.580 76.964 1.00 0.00 +ATOM 840 HG23 THR 58 446.868 12.538 77.431 1.00 0.00 +ATOM 841 OG1 THR 58 445.888 13.936 75.570 1.00 0.00 +ATOM 842 HG1 THR 58 446.264 14.647 76.096 1.00 0.00 +ATOM 843 C THR 58 447.277 13.428 72.954 1.00 0.00 +ATOM 844 O THR 58 446.932 12.331 72.519 1.00 0.00 +ATOM 845 N ASP 59 447.101 14.555 72.241 1.00 0.00 +ATOM 846 H ASP 59 447.420 15.434 72.619 1.00 0.00 +ATOM 847 CA ASP 59 446.466 14.572 70.941 1.00 0.00 +ATOM 848 HA ASP 59 445.668 13.830 70.937 1.00 0.00 +ATOM 849 CB ASP 59 445.810 15.956 70.703 1.00 0.00 +ATOM 850 HB2 ASP 59 445.238 16.227 71.592 1.00 0.00 +ATOM 851 HB3 ASP 59 446.589 16.704 70.562 1.00 0.00 +ATOM 852 CG ASP 59 444.878 15.961 69.507 1.00 0.00 +ATOM 853 OD1 ASP 59 445.243 15.373 68.459 1.00 0.00 +ATOM 854 OD2 ASP 59 443.743 16.483 69.633 1.00 0.00 +ATOM 855 C ASP 59 447.453 14.244 69.828 1.00 0.00 +ATOM 856 O ASP 59 448.436 14.949 69.600 1.00 0.00 +ATOM 857 N VAL 60 447.170 13.177 69.059 1.00 0.00 +ATOM 858 H VAL 60 446.351 12.627 69.276 1.00 0.00 +ATOM 859 CA VAL 60 447.988 12.748 67.945 1.00 0.00 +ATOM 860 HA VAL 60 448.977 12.563 68.361 1.00 0.00 +ATOM 861 CB VAL 60 447.497 11.418 67.385 1.00 0.00 +ATOM 862 HB VAL 60 447.313 10.744 68.223 1.00 0.00 +ATOM 863 CG1 VAL 60 446.183 11.581 66.599 1.00 0.00 +ATOM 864 HG11 VAL 60 446.348 12.145 65.683 1.00 0.00 +ATOM 865 HG12 VAL 60 445.802 10.597 66.332 1.00 0.00 +ATOM 866 HG13 VAL 60 445.435 12.088 67.209 1.00 0.00 +ATOM 867 CG2 VAL 60 448.584 10.774 66.506 1.00 0.00 +ATOM 868 HG21 VAL 60 449.524 10.727 67.055 1.00 0.00 +ATOM 869 HG22 VAL 60 448.281 9.767 66.227 1.00 0.00 +ATOM 870 HG23 VAL 60 448.735 11.349 65.593 1.00 0.00 +ATOM 871 C VAL 60 448.172 13.792 66.848 1.00 0.00 +ATOM 872 O VAL 60 449.223 13.850 66.206 1.00 0.00 +ATOM 873 N THR 61 447.203 14.706 66.615 1.00 0.00 +ATOM 874 H THR 61 446.359 14.696 67.169 1.00 0.00 +ATOM 875 CA THR 61 447.323 15.671 65.524 1.00 0.00 +ATOM 876 HA THR 61 447.848 15.195 64.696 1.00 0.00 +ATOM 877 CB THR 61 445.996 16.183 64.969 1.00 0.00 +ATOM 878 HB THR 61 446.182 16.896 64.165 1.00 0.00 +ATOM 879 CG2 THR 61 445.190 15.008 64.397 1.00 0.00 +ATOM 880 HG21 THR 61 444.979 15.205 63.347 1.00 0.00 +ATOM 881 HG22 THR 61 445.737 14.070 64.457 1.00 0.00 +ATOM 882 HG23 THR 61 444.243 14.888 64.926 1.00 0.00 +ATOM 883 OG1 THR 61 445.215 16.809 65.972 1.00 0.00 +ATOM 884 HG1 THR 61 445.131 16.214 66.726 1.00 0.00 +ATOM 885 C THR 61 448.138 16.885 65.918 1.00 0.00 +ATOM 886 O THR 61 448.385 17.766 65.097 1.00 0.00 +ATOM 887 N GLN 62 448.632 16.937 67.172 1.00 0.00 +ATOM 888 H GLN 62 448.406 16.197 67.823 1.00 0.00 +ATOM 889 CA GLN 62 449.493 18.003 67.643 1.00 0.00 +ATOM 890 HA GLN 62 449.536 18.811 66.913 1.00 0.00 +ATOM 891 CB GLN 62 448.974 18.582 68.980 1.00 0.00 +ATOM 892 HB2 GLN 62 449.061 17.819 69.756 1.00 0.00 +ATOM 893 HB3 GLN 62 449.609 19.424 69.255 1.00 0.00 +ATOM 894 CG GLN 62 447.507 19.063 68.940 1.00 0.00 +ATOM 895 HG2 GLN 62 447.396 19.794 68.139 1.00 0.00 +ATOM 896 HG3 GLN 62 446.842 18.223 68.738 1.00 0.00 +ATOM 897 CD GLN 62 447.106 19.718 70.261 1.00 0.00 +ATOM 898 OE1 GLN 62 446.143 19.359 70.932 1.00 0.00 +ATOM 899 NE2 GLN 62 447.877 20.747 70.683 1.00 0.00 +ATOM 900 HE21 GLN 62 448.661 21.049 70.129 1.00 0.00 +ATOM 901 HE22 GLN 62 447.669 21.177 71.572 1.00 0.00 +ATOM 902 C GLN 62 450.910 17.522 67.906 1.00 0.00 +ATOM 903 O GLN 62 451.711 18.243 68.508 1.00 0.00 +ATOM 904 N LEU 63 451.251 16.291 67.482 1.00 0.00 +ATOM 905 H LEU 63 450.572 15.733 66.982 1.00 0.00 +ATOM 906 CA LEU 63 452.497 15.648 67.859 1.00 0.00 +ATOM 907 HA LEU 63 453.040 16.305 68.535 1.00 0.00 +ATOM 908 CB LEU 63 452.251 14.324 68.621 1.00 0.00 +ATOM 909 HB2 LEU 63 451.584 13.722 68.004 1.00 0.00 +ATOM 910 HB3 LEU 63 453.193 13.783 68.727 1.00 0.00 +ATOM 911 CG LEU 63 451.622 14.460 70.021 1.00 0.00 +ATOM 912 HG LEU 63 450.749 15.092 69.940 1.00 0.00 +ATOM 913 CD1 LEU 63 451.201 13.086 70.546 1.00 0.00 +ATOM 914 HD11 LEU 63 450.553 13.216 71.414 1.00 0.00 +ATOM 915 HD12 LEU 63 450.652 12.536 69.783 1.00 0.00 +ATOM 916 HD13 LEU 63 452.086 12.515 70.831 1.00 0.00 +ATOM 917 CD2 LEU 63 452.552 15.130 71.038 1.00 0.00 +ATOM 918 HD21 LEU 63 452.728 16.164 70.752 1.00 0.00 +ATOM 919 HD22 LEU 63 452.086 15.124 72.023 1.00 0.00 +ATOM 920 HD23 LEU 63 453.501 14.596 71.093 1.00 0.00 +ATOM 921 C LEU 63 453.446 15.342 66.709 1.00 0.00 +ATOM 922 O LEU 63 453.078 15.092 65.562 1.00 0.00 +ATOM 923 N TYR 64 454.748 15.366 67.036 1.00 0.00 +ATOM 924 H TYR 64 454.986 15.516 68.003 1.00 0.00 +ATOM 925 CA TYR 64 455.854 15.235 66.120 1.00 0.00 +ATOM 926 HA TYR 64 455.488 15.043 65.115 1.00 0.00 +ATOM 927 CB TYR 64 456.720 16.527 66.108 1.00 0.00 +ATOM 928 HB2 TYR 64 457.123 16.712 67.106 1.00 0.00 +ATOM 929 HB3 TYR 64 457.555 16.388 65.421 1.00 0.00 +ATOM 930 CG TYR 64 455.902 17.713 65.671 1.00 0.00 +ATOM 931 CD1 TYR 64 455.095 18.400 66.595 1.00 0.00 +ATOM 932 HD1 TYR 64 455.066 18.086 67.627 1.00 0.00 +ATOM 933 CE1 TYR 64 454.293 19.472 66.189 1.00 0.00 +ATOM 934 HE1 TYR 64 453.655 19.967 66.906 1.00 0.00 +ATOM 935 CZ TYR 64 454.304 19.882 64.854 1.00 0.00 +ATOM 936 OH TYR 64 453.469 20.933 64.429 1.00 0.00 +ATOM 937 HH TYR 64 452.725 21.052 65.011 1.00 0.00 +ATOM 938 CE2 TYR 64 455.136 19.238 63.930 1.00 0.00 +ATOM 939 HE2 TYR 64 455.144 19.553 62.897 1.00 0.00 +ATOM 940 CD2 TYR 64 455.934 18.159 64.340 1.00 0.00 +ATOM 941 HD2 TYR 64 456.565 17.660 63.620 1.00 0.00 +ATOM 942 C TYR 64 456.724 14.077 66.548 1.00 0.00 +ATOM 943 O TYR 64 456.927 13.841 67.740 1.00 0.00 +ATOM 944 N LEU 65 457.280 13.319 65.583 1.00 0.00 +ATOM 945 H LEU 65 457.082 13.518 64.614 1.00 0.00 +ATOM 946 CA LEU 65 458.293 12.331 65.876 1.00 0.00 +ATOM 947 HA LEU 65 458.004 11.845 66.807 1.00 0.00 +ATOM 948 CB LEU 65 458.374 11.256 64.767 1.00 0.00 +ATOM 949 HB2 LEU 65 457.355 10.954 64.527 1.00 0.00 +ATOM 950 HB3 LEU 65 458.800 11.700 63.866 1.00 0.00 +ATOM 951 CG LEU 65 459.175 9.986 65.134 1.00 0.00 +ATOM 952 HG LEU 65 460.233 10.238 65.215 1.00 0.00 +ATOM 953 CD1 LEU 65 458.723 9.382 66.468 1.00 0.00 +ATOM 954 HD11 LEU 65 457.645 9.246 66.445 1.00 0.00 +ATOM 955 HD12 LEU 65 459.205 8.417 66.626 1.00 0.00 +ATOM 956 HD13 LEU 65 459.000 10.028 67.296 1.00 0.00 +ATOM 957 CD2 LEU 65 459.003 8.939 64.031 1.00 0.00 +ATOM 958 HD21 LEU 65 459.528 9.276 63.143 1.00 0.00 +ATOM 959 HD22 LEU 65 459.444 7.990 64.338 1.00 0.00 +ATOM 960 HD23 LEU 65 457.947 8.796 63.810 1.00 0.00 +ATOM 961 C LEU 65 459.644 13.001 66.065 1.00 0.00 +ATOM 962 O LEU 65 460.129 13.724 65.197 1.00 0.00 +ATOM 963 N GLY 66 460.259 12.812 67.248 1.00 0.00 +ATOM 964 H GLY 66 459.801 12.238 67.935 1.00 0.00 +ATOM 965 CA GLY 66 461.576 13.327 67.569 1.00 0.00 +ATOM 966 HA2 GLY 66 461.756 14.263 67.041 1.00 0.00 +ATOM 967 HA3 GLY 66 461.618 13.524 68.639 1.00 0.00 +ATOM 968 C GLY 66 462.648 12.346 67.203 1.00 0.00 +ATOM 969 O GLY 66 462.621 11.739 66.142 1.00 0.00 +ATOM 970 N GLY 67 463.643 12.149 68.096 1.00 0.00 +ATOM 971 H GLY 67 463.657 12.667 68.962 1.00 0.00 +ATOM 972 CA GLY 67 464.715 11.183 67.838 1.00 0.00 +ATOM 973 HA2 GLY 67 465.190 11.419 66.884 1.00 0.00 +ATOM 974 HA3 GLY 67 465.462 11.282 68.625 1.00 0.00 +ATOM 975 C GLY 67 464.236 9.750 67.813 1.00 0.00 +ATOM 976 O GLY 67 464.482 9.019 66.861 1.00 0.00 +ATOM 977 N MET 68 463.493 9.339 68.854 1.00 0.00 +ATOM 978 H MET 68 463.333 9.978 69.620 1.00 0.00 +ATOM 979 CA MET 68 462.775 8.074 68.888 1.00 0.00 +ATOM 980 HA MET 68 462.211 7.999 67.957 1.00 0.00 +ATOM 981 CB MET 68 463.673 6.809 68.969 1.00 0.00 +ATOM 982 HB2 MET 68 463.028 5.930 68.981 1.00 0.00 +ATOM 983 HB3 MET 68 464.269 6.749 68.058 1.00 0.00 +ATOM 984 CG MET 68 464.637 6.721 70.165 1.00 0.00 +ATOM 985 HG2 MET 68 465.226 7.637 70.215 1.00 0.00 +ATOM 986 HG3 MET 68 464.062 6.625 71.086 1.00 0.00 +ATOM 987 SD MET 68 465.779 5.311 70.029 1.00 0.00 +ATOM 988 CE MET 68 466.588 5.601 71.626 1.00 0.00 +ATOM 989 HE1 MET 68 465.851 5.541 72.427 1.00 0.00 +ATOM 990 HE2 MET 68 467.355 4.843 71.785 1.00 0.00 +ATOM 991 HE3 MET 68 467.051 6.588 71.628 1.00 0.00 +ATOM 992 C MET 68 461.754 8.167 70.005 1.00 0.00 +ATOM 993 O MET 68 461.563 7.302 70.857 1.00 0.00 +ATOM 994 N SER 69 461.081 9.319 70.021 1.00 0.00 +ATOM 995 H SER 69 461.252 9.988 69.284 1.00 0.00 +ATOM 996 CA SER 69 460.210 9.749 71.089 1.00 0.00 +ATOM 997 HA SER 69 459.576 8.922 71.412 1.00 0.00 +ATOM 998 CB SER 69 460.995 10.292 72.312 1.00 0.00 +ATOM 999 HB2 SER 69 460.348 10.931 72.914 1.00 0.00 +ATOM 1000 HB3 SER 69 461.309 9.448 72.926 1.00 0.00 +ATOM 1001 OG SER 69 462.168 11.022 71.930 1.00 0.00 +ATOM 1002 HG SER 69 462.409 11.609 72.652 1.00 0.00 +ATOM 1003 C SER 69 459.338 10.822 70.512 1.00 0.00 +ATOM 1004 O SER 69 459.618 11.311 69.421 1.00 0.00 +ATOM 1005 N TYR 70 458.235 11.197 71.178 1.00 0.00 +ATOM 1006 H TYR 70 458.027 10.802 72.084 1.00 0.00 +ATOM 1007 CA TYR 70 457.228 12.041 70.560 1.00 0.00 +ATOM 1008 HA TYR 70 457.528 12.292 69.546 1.00 0.00 +ATOM 1009 CB TYR 70 455.832 11.379 70.458 1.00 0.00 +ATOM 1010 HB2 TYR 70 455.313 11.483 71.399 1.00 0.00 +ATOM 1011 HB3 TYR 70 455.243 11.885 69.691 1.00 0.00 +ATOM 1012 CG TYR 70 455.946 9.921 70.143 1.00 0.00 +ATOM 1013 CD1 TYR 70 456.068 9.469 68.822 1.00 0.00 +ATOM 1014 HD1 TYR 70 456.049 10.180 68.010 1.00 0.00 +ATOM 1015 CE1 TYR 70 456.251 8.104 68.557 1.00 0.00 +ATOM 1016 HE1 TYR 70 456.333 7.756 67.538 1.00 0.00 +ATOM 1017 CZ TYR 70 456.333 7.192 69.613 1.00 0.00 +ATOM 1018 OH TYR 70 456.558 5.830 69.349 1.00 0.00 +ATOM 1019 HH TYR 70 456.729 5.661 68.421 1.00 0.00 +ATOM 1020 CE2 TYR 70 456.184 7.631 70.933 1.00 0.00 +ATOM 1021 HE2 TYR 70 456.238 6.928 71.750 1.00 0.00 +ATOM 1022 CD2 TYR 70 455.978 8.990 71.195 1.00 0.00 +ATOM 1023 HD2 TYR 70 455.874 9.326 72.218 1.00 0.00 +ATOM 1024 C TYR 70 457.071 13.318 71.336 1.00 0.00 +ATOM 1025 O TYR 70 457.221 13.355 72.558 1.00 0.00 +ATOM 1026 N TYR 71 456.788 14.422 70.634 1.00 0.00 +ATOM 1027 H TYR 71 456.677 14.368 69.631 1.00 0.00 +ATOM 1028 CA TYR 71 456.799 15.726 71.252 1.00 0.00 +ATOM 1029 HA TYR 71 456.599 15.642 72.318 1.00 0.00 +ATOM 1030 CB TYR 71 458.143 16.463 71.050 1.00 0.00 +ATOM 1031 HB2 TYR 71 458.338 16.558 69.981 1.00 0.00 +ATOM 1032 HB3 TYR 71 458.074 17.462 71.482 1.00 0.00 +ATOM 1033 CG TYR 71 459.272 15.727 71.709 1.00 0.00 +ATOM 1034 CD1 TYR 71 459.521 15.876 73.084 1.00 0.00 +ATOM 1035 HD1 TYR 71 458.901 16.535 73.674 1.00 0.00 +ATOM 1036 CE1 TYR 71 460.566 15.169 73.698 1.00 0.00 +ATOM 1037 HE1 TYR 71 460.751 15.295 74.755 1.00 0.00 +ATOM 1038 CZ TYR 71 461.364 14.307 72.939 1.00 0.00 +ATOM 1039 OH TYR 71 462.430 13.614 73.544 1.00 0.00 +ATOM 1040 HH TYR 71 462.551 13.858 74.464 1.00 0.00 +ATOM 1041 CE2 TYR 71 461.108 14.135 71.574 1.00 0.00 +ATOM 1042 HE2 TYR 71 461.718 13.465 70.989 1.00 0.00 +ATOM 1043 CD2 TYR 71 460.074 14.851 70.961 1.00 0.00 +ATOM 1044 HD2 TYR 71 459.880 14.711 69.907 1.00 0.00 +ATOM 1045 C TYR 71 455.734 16.592 70.642 1.00 0.00 +ATOM 1046 O TYR 71 455.346 16.414 69.491 1.00 0.00 +ATOM 1047 N CY2 72 455.226 17.572 71.399 1.00 0.00 +ATOM 1048 HN CY2 72 455.542 17.667 72.353 1.00 0.00 +ATOM 1049 CA CY2 72 454.364 18.612 70.873 1.00 0.00 +ATOM 1050 HA CY2 72 453.706 18.181 70.120 1.00 0.00 +ATOM 1051 CB CY2 72 453.463 19.215 71.977 1.00 0.00 +ATOM 1052 HB3 CY2 72 452.883 18.404 72.419 1.00 0.00 +ATOM 1053 HB2 CY2 72 452.760 19.921 71.534 1.00 0.00 +ATOM 1054 SG CY2 72 454.395 20.054 73.299 1.00 0.00 +ATOM 1055 C CY2 72 455.168 19.713 70.216 1.00 0.00 +ATOM 1056 O CY2 72 456.393 19.707 70.233 1.00 0.00 +ATOM 1057 N LYS 73 454.493 20.724 69.637 1.00 0.00 +ATOM 1058 H LYS 73 453.484 20.709 69.649 1.00 0.00 +ATOM 1059 CA LYS 73 455.163 21.834 68.985 1.00 0.00 +ATOM 1060 HA LYS 73 455.739 21.410 68.165 1.00 0.00 +ATOM 1061 CB LYS 73 454.111 22.796 68.386 1.00 0.00 +ATOM 1062 HB2 LYS 73 453.177 22.253 68.232 1.00 0.00 +ATOM 1063 HB3 LYS 73 453.914 23.601 69.096 1.00 0.00 +ATOM 1064 CG LYS 73 454.535 23.386 67.031 1.00 0.00 +ATOM 1065 HG2 LYS 73 455.556 23.760 67.115 1.00 0.00 +ATOM 1066 HG3 LYS 73 454.522 22.601 66.277 1.00 0.00 +ATOM 1067 CD LYS 73 453.637 24.553 66.579 1.00 0.00 +ATOM 1068 HD2 LYS 73 453.737 25.352 67.316 1.00 0.00 +ATOM 1069 HD3 LYS 73 454.004 24.931 65.624 1.00 0.00 +ATOM 1070 CE LYS 73 452.151 24.194 66.434 1.00 0.00 +ATOM 1071 HE2 LYS 73 452.007 23.600 65.530 1.00 0.00 +ATOM 1072 HE3 LYS 73 451.831 23.611 67.299 1.00 0.00 +ATOM 1073 NZ LYS 73 451.341 25.432 66.370 1.00 0.00 +ATOM 1074 HZ1 LYS 73 451.466 25.968 67.217 1.00 0.00 +ATOM 1075 HZ2 LYS 73 451.633 25.989 65.579 1.00 0.00 +ATOM 1076 HZ3 LYS 73 450.363 25.197 66.266 1.00 0.00 +ATOM 1077 C LYS 73 456.142 22.581 69.893 1.00 0.00 +ATOM 1078 O LYS 73 457.235 22.950 69.467 1.00 0.00 +ATOM 1079 N SER 74 455.793 22.760 71.182 1.00 0.00 +ATOM 1080 H SER 74 454.906 22.392 71.495 1.00 0.00 +ATOM 1081 CA SER 74 456.613 23.421 72.191 1.00 0.00 +ATOM 1082 HA SER 74 456.811 24.437 71.847 1.00 0.00 +ATOM 1083 CB SER 74 455.888 23.517 73.558 1.00 0.00 +ATOM 1084 HB2 SER 74 455.791 22.522 73.991 1.00 0.00 +ATOM 1085 HB3 SER 74 456.462 24.147 74.239 1.00 0.00 +ATOM 1086 OG SER 74 454.585 24.071 73.376 1.00 0.00 +ATOM 1087 HG SER 74 454.082 23.932 74.182 1.00 0.00 +ATOM 1088 C SER 74 457.942 22.758 72.468 1.00 0.00 +ATOM 1089 O SER 74 458.949 23.433 72.665 1.00 0.00 +ATOM 1090 N HE1 75 457.981 21.414 72.525 1.00 0.00 +ATOM 1091 H HE1 75 457.139 20.882 72.350 1.00 0.00 +ATOM 1092 CA HE1 75 459.166 20.699 72.962 1.00 0.00 +ATOM 1093 HA HE1 75 459.933 21.395 73.303 1.00 0.00 +ATOM 1094 CB HE1 75 458.836 19.747 74.135 1.00 0.00 +ATOM 1095 HB2 HE1 75 458.186 18.949 73.770 1.00 0.00 +ATOM 1096 HB3 HE1 75 459.757 19.289 74.497 1.00 0.00 +ATOM 1097 CG HE1 75 458.175 20.398 75.311 1.00 0.00 +ATOM 1098 ND1 HE1 75 456.810 20.280 75.506 1.00 0.00 +ATOM 1099 CE1 HE1 75 456.573 20.890 76.651 1.00 0.00 +ATOM 1100 HE1 HE1 75 455.595 20.982 77.103 1.00 0.00 +ATOM 1101 NE2 HE1 75 457.705 21.387 77.200 1.00 0.00 +ATOM 1102 HE2 HE1 75 457.778 21.871 78.084 1.00 0.00 +ATOM 1103 CD2 HE1 75 458.739 21.074 76.345 1.00 0.00 +ATOM 1104 HD2 HE1 75 459.788 21.291 76.482 1.00 0.00 +ATOM 1105 C HE1 75 459.779 19.840 71.882 1.00 0.00 +ATOM 1106 O HE1 75 460.637 19.008 72.166 1.00 0.00 +ATOM 1107 N LYS 76 459.346 19.975 70.616 1.00 0.00 +ATOM 1108 H LYS 76 458.623 20.647 70.401 1.00 0.00 +ATOM 1109 CA LYS 76 459.909 19.192 69.533 1.00 0.00 +ATOM 1110 HA LYS 76 459.866 18.162 69.875 1.00 0.00 +ATOM 1111 CB LYS 76 459.043 19.238 68.248 1.00 0.00 +ATOM 1112 HB2 LYS 76 459.450 18.509 67.549 1.00 0.00 +ATOM 1113 HB3 LYS 76 458.036 18.903 68.494 1.00 0.00 +ATOM 1114 CG LYS 76 458.954 20.595 67.536 1.00 0.00 +ATOM 1115 HG2 LYS 76 458.547 21.345 68.204 1.00 0.00 +ATOM 1116 HG3 LYS 76 459.962 20.900 67.256 1.00 0.00 +ATOM 1117 CD LYS 76 458.081 20.490 66.274 1.00 0.00 +ATOM 1118 HD2 LYS 76 458.067 19.458 65.924 1.00 0.00 +ATOM 1119 HD3 LYS 76 457.058 20.758 66.532 1.00 0.00 +ATOM 1120 CE LYS 76 458.538 21.360 65.102 1.00 0.00 +ATOM 1121 HE2 LYS 76 457.782 21.320 64.316 1.00 0.00 +ATOM 1122 HE3 LYS 76 458.650 22.392 65.438 1.00 0.00 +ATOM 1123 NZ LYS 76 459.824 20.862 64.562 1.00 0.00 +ATOM 1124 HZ1 LYS 76 459.724 19.896 64.278 1.00 0.00 +ATOM 1125 HZ2 LYS 76 460.108 21.416 63.767 1.00 0.00 +ATOM 1126 HZ3 LYS 76 460.538 20.912 65.276 1.00 0.00 +ATOM 1127 C LYS 76 461.380 19.488 69.245 1.00 0.00 +ATOM 1128 O LYS 76 461.791 20.650 69.278 1.00 0.00 +ATOM 1129 N PRO 77 462.237 18.503 68.960 1.00 0.00 +ATOM 1130 CD PRO 77 461.895 17.089 68.768 1.00 0.00 +ATOM 1131 HD2 PRO 77 461.036 16.960 68.110 1.00 0.00 +ATOM 1132 HD3 PRO 77 461.705 16.635 69.740 1.00 0.00 +ATOM 1133 CG PRO 77 463.144 16.464 68.143 1.00 0.00 +ATOM 1134 HG2 PRO 77 463.087 16.512 67.062 1.00 0.00 +ATOM 1135 HG3 PRO 77 463.298 15.440 68.481 1.00 0.00 +ATOM 1136 CB PRO 77 464.262 17.383 68.623 1.00 0.00 +ATOM 1137 HB2 PRO 77 465.135 17.326 67.971 1.00 0.00 +ATOM 1138 HB3 PRO 77 464.539 17.114 69.644 1.00 0.00 +ATOM 1139 CA PRO 77 463.623 18.777 68.622 1.00 0.00 +ATOM 1140 HA PRO 77 464.079 19.393 69.396 1.00 0.00 +ATOM 1141 C PRO 77 463.731 19.444 67.261 1.00 0.00 +ATOM 1142 O PRO 77 462.746 19.399 66.508 1.00 0.00 +ATOM 1143 N PRO 78 464.862 20.060 66.900 1.00 0.00 +ATOM 1144 CD PRO 78 466.049 20.231 67.756 1.00 0.00 +ATOM 1145 HD2 PRO 78 466.688 19.351 67.675 1.00 0.00 +ATOM 1146 HD3 PRO 78 465.790 20.424 68.796 1.00 0.00 +ATOM 1147 CG PRO 78 466.760 21.451 67.172 1.00 0.00 +ATOM 1148 HG2 PRO 78 467.836 21.415 67.348 1.00 0.00 +ATOM 1149 HG3 PRO 78 466.330 22.362 67.591 1.00 0.00 +ATOM 1150 CB PRO 78 466.422 21.359 65.682 1.00 0.00 +ATOM 1151 HB2 PRO 78 467.100 20.648 65.206 1.00 0.00 +ATOM 1152 HB3 PRO 78 466.491 22.332 65.193 1.00 0.00 +ATOM 1153 CA PRO 78 464.985 20.819 65.660 1.00 0.00 +ATOM 1154 HA PRO 78 464.293 21.661 65.706 1.00 0.00 +ATOM 1155 C PRO 78 464.703 20.012 64.416 1.00 0.00 +ATOM 1156 O PRO 78 464.066 20.535 63.504 1.00 0.00 +ATOM 1157 N ILE 79 465.131 18.737 64.369 1.00 0.00 +ATOM 1158 H ILE 79 465.643 18.349 65.148 1.00 0.00 +ATOM 1159 CA ILE 79 464.778 17.854 63.278 1.00 0.00 +ATOM 1160 HA ILE 79 464.361 18.468 62.486 1.00 0.00 +ATOM 1161 CB ILE 79 466.006 17.153 62.682 1.00 0.00 +ATOM 1162 HB ILE 79 466.823 17.878 62.681 1.00 0.00 +ATOM 1163 CG2 ILE 79 466.486 15.955 63.521 1.00 0.00 +ATOM 1164 HG21 ILE 79 465.789 15.121 63.436 1.00 0.00 +ATOM 1165 HG22 ILE 79 467.461 15.625 63.161 1.00 0.00 +ATOM 1166 HG23 ILE 79 466.586 16.243 64.568 1.00 0.00 +ATOM 1167 CG1 ILE 79 465.806 16.720 61.214 1.00 0.00 +ATOM 1168 HG12 ILE 79 466.697 16.184 60.882 1.00 0.00 +ATOM 1169 HG13 ILE 79 464.952 16.045 61.139 1.00 0.00 +ATOM 1170 CD1 ILE 79 465.597 17.909 60.272 1.00 0.00 +ATOM 1171 HD11 ILE 79 466.373 18.659 60.432 1.00 0.00 +ATOM 1172 HD12 ILE 79 465.658 17.559 59.241 1.00 0.00 +ATOM 1173 HD13 ILE 79 464.615 18.357 60.416 1.00 0.00 +ATOM 1174 C ILE 79 463.653 16.943 63.749 1.00 0.00 +ATOM 1175 O ILE 79 463.784 16.165 64.692 1.00 0.00 +ATOM 1176 N SER 80 462.461 17.092 63.145 1.00 0.00 +ATOM 1177 H SER 80 462.362 17.753 62.388 1.00 0.00 +ATOM 1178 CA SER 80 461.267 16.402 63.602 1.00 0.00 +ATOM 1179 HA SER 80 461.474 15.331 63.612 1.00 0.00 +ATOM 1180 CB SER 80 460.771 16.820 65.024 1.00 0.00 +ATOM 1181 HB2 SER 80 459.805 16.353 65.208 1.00 0.00 +ATOM 1182 HB3 SER 80 461.458 16.435 65.769 1.00 0.00 +ATOM 1183 OG SER 80 460.629 18.238 65.201 1.00 0.00 +ATOM 1184 HG SER 80 461.492 18.591 65.435 1.00 0.00 +ATOM 1185 C SER 80 460.136 16.660 62.643 1.00 0.00 +ATOM 1186 O SER 80 460.003 17.755 62.093 1.00 0.00 +ATOM 1187 N PHE 81 459.288 15.642 62.415 1.00 0.00 +ATOM 1188 H PHE 81 459.418 14.775 62.919 1.00 0.00 +ATOM 1189 CA PHE 81 458.231 15.673 61.423 1.00 0.00 +ATOM 1190 HA PHE 81 458.123 16.693 61.055 1.00 0.00 +ATOM 1191 CB PHE 81 458.561 14.778 60.188 1.00 0.00 +ATOM 1192 HB2 PHE 81 457.797 14.923 59.426 1.00 0.00 +ATOM 1193 HB3 PHE 81 459.503 15.121 59.757 1.00 0.00 +ATOM 1194 CG PHE 81 458.677 13.304 60.483 1.00 0.00 +ATOM 1195 CD1 PHE 81 459.877 12.760 60.970 1.00 0.00 +ATOM 1196 HD1 PHE 81 460.717 13.406 61.181 1.00 0.00 +ATOM 1197 CE1 PHE 81 460.008 11.379 61.160 1.00 0.00 +ATOM 1198 HE1 PHE 81 460.939 10.968 61.523 1.00 0.00 +ATOM 1199 CZ PHE 81 458.931 10.531 60.872 1.00 0.00 +ATOM 1200 HZ PHE 81 459.033 9.463 60.994 1.00 0.00 +ATOM 1201 CE2 PHE 81 457.727 11.061 60.397 1.00 0.00 +ATOM 1202 HE2 PHE 81 456.895 10.408 60.181 1.00 0.00 +ATOM 1203 CD2 PHE 81 457.604 12.441 60.200 1.00 0.00 +ATOM 1204 HD2 PHE 81 456.676 12.841 59.817 1.00 0.00 +ATOM 1205 C PHE 81 456.916 15.283 62.091 1.00 0.00 +ATOM 1206 O PHE 81 456.956 14.565 63.092 1.00 0.00 +ATOM 1207 N PRO 82 455.745 15.741 61.656 1.00 0.00 +ATOM 1208 CD PRO 82 455.549 16.603 60.487 1.00 0.00 +ATOM 1209 HD2 PRO 82 456.066 16.225 59.607 1.00 0.00 +ATOM 1210 HD3 PRO 82 455.880 17.615 60.722 1.00 0.00 +ATOM 1211 CG PRO 82 454.041 16.589 60.252 1.00 0.00 +ATOM 1212 HG2 PRO 82 453.781 15.722 59.647 1.00 0.00 +ATOM 1213 HG3 PRO 82 453.691 17.511 59.787 1.00 0.00 +ATOM 1214 CB PRO 82 453.488 16.411 61.665 1.00 0.00 +ATOM 1215 HB2 PRO 82 452.476 16.003 61.655 1.00 0.00 +ATOM 1216 HB3 PRO 82 453.494 17.373 62.179 1.00 0.00 +ATOM 1217 CA PRO 82 454.488 15.467 62.345 1.00 0.00 +ATOM 1218 HA PRO 82 454.564 15.740 63.396 1.00 0.00 +ATOM 1219 C PRO 82 454.041 14.028 62.211 1.00 0.00 +ATOM 1220 O PRO 82 454.287 13.386 61.191 1.00 0.00 +ATOM 1221 N LEU 83 453.364 13.494 63.243 1.00 0.00 +ATOM 1222 H LEU 83 453.192 14.047 64.069 1.00 0.00 +ATOM 1223 CA LEU 83 452.789 12.167 63.178 1.00 0.00 +ATOM 1224 HA LEU 83 453.543 11.490 62.779 1.00 0.00 +ATOM 1225 CB LEU 83 452.365 11.665 64.575 1.00 0.00 +ATOM 1226 HB2 LEU 83 451.660 12.382 65.001 1.00 0.00 +ATOM 1227 HB3 LEU 83 451.847 10.710 64.467 1.00 0.00 +ATOM 1228 CG LEU 83 453.541 11.473 65.553 1.00 0.00 +ATOM 1229 HG LEU 83 454.076 12.417 65.655 1.00 0.00 +ATOM 1230 CD1 LEU 83 453.017 11.081 66.937 1.00 0.00 +ATOM 1231 HD11 LEU 83 453.817 11.159 67.673 1.00 0.00 +ATOM 1232 HD12 LEU 83 452.200 11.736 67.232 1.00 0.00 +ATOM 1233 HD13 LEU 83 452.648 10.057 66.917 1.00 0.00 +ATOM 1234 CD2 LEU 83 454.527 10.399 65.072 1.00 0.00 +ATOM 1235 HD21 LEU 83 454.997 10.701 64.138 1.00 0.00 +ATOM 1236 HD22 LEU 83 455.311 10.264 65.815 1.00 0.00 +ATOM 1237 HD23 LEU 83 454.009 9.450 64.930 1.00 0.00 +ATOM 1238 C LEU 83 451.599 12.085 62.244 1.00 0.00 +ATOM 1239 O LEU 83 451.346 11.033 61.669 1.00 0.00 +ATOM 1240 N CYS 84 450.861 13.192 62.044 1.00 0.00 +ATOM 1241 H CYS 84 451.098 14.040 62.537 1.00 0.00 +ATOM 1242 CA CYS 84 449.782 13.250 61.078 1.00 0.00 +ATOM 1243 HA CYS 84 449.546 12.251 60.727 1.00 0.00 +ATOM 1244 CB CYS 84 448.481 13.826 61.684 1.00 0.00 +ATOM 1245 HB2 CYS 84 448.670 14.817 62.098 1.00 0.00 +ATOM 1246 HB3 CYS 84 447.729 13.910 60.900 1.00 0.00 +ATOM 1247 SG CYS 84 447.835 12.739 62.997 1.00 0.00 +ATOM 1248 HG CYS 84 448.839 12.925 63.847 1.00 0.00 +ATOM 1249 C CYS 84 450.159 14.110 59.895 1.00 0.00 +ATOM 1250 O CYS 84 450.334 15.320 60.012 1.00 0.00 +ATOM 1251 N ALA 85 450.250 13.502 58.703 1.00 0.00 +ATOM 1252 H ALA 85 450.091 12.505 58.635 1.00 0.00 +ATOM 1253 CA ALA 85 450.480 14.235 57.482 1.00 0.00 +ATOM 1254 HA ALA 85 450.009 15.216 57.557 1.00 0.00 +ATOM 1255 CB ALA 85 451.987 14.446 57.240 1.00 0.00 +ATOM 1256 HB1 ALA 85 452.492 13.483 57.159 1.00 0.00 +ATOM 1257 HB2 ALA 85 452.137 15.010 56.320 1.00 0.00 +ATOM 1258 HB3 ALA 85 452.414 15.009 58.066 1.00 0.00 +ATOM 1259 C ALA 85 449.828 13.497 56.331 1.00 0.00 +ATOM 1260 O ALA 85 449.687 12.279 56.371 1.00 0.00 +ATOM 1261 N ASN 86 449.352 14.229 55.293 1.00 0.00 +ATOM 1262 H ASN 86 449.462 15.232 55.327 1.00 0.00 +ATOM 1263 CA ASN 86 448.863 13.663 54.035 1.00 0.00 +ATOM 1264 HA ASN 86 448.382 14.481 53.497 1.00 0.00 +ATOM 1265 CB ASN 86 450.028 13.138 53.151 1.00 0.00 +ATOM 1266 HB2 ASN 86 450.394 12.191 53.551 1.00 0.00 +ATOM 1267 HB3 ASN 86 449.673 12.971 52.133 1.00 0.00 +ATOM 1268 CG ASN 86 451.192 14.117 53.123 1.00 0.00 +ATOM 1269 OD1 ASN 86 452.208 13.935 53.793 1.00 0.00 +ATOM 1270 ND2 ASN 86 451.055 15.206 52.336 1.00 0.00 +ATOM 1271 HD21 ASN 86 451.824 15.853 52.244 1.00 0.00 +ATOM 1272 HD22 ASN 86 450.198 15.355 51.827 1.00 0.00 +ATOM 1273 C ASN 86 447.818 12.557 54.177 1.00 0.00 +ATOM 1274 O ASN 86 447.840 11.564 53.449 1.00 0.00 +ATOM 1275 N GLY 87 446.873 12.703 55.128 1.00 0.00 +ATOM 1276 H GLY 87 446.876 13.522 55.718 1.00 0.00 +ATOM 1277 CA GLY 87 445.836 11.703 55.345 1.00 0.00 +ATOM 1278 HA2 GLY 87 445.056 12.163 55.947 1.00 0.00 +ATOM 1279 HA3 GLY 87 445.397 11.430 54.385 1.00 0.00 +ATOM 1280 C GLY 87 446.284 10.452 56.043 1.00 0.00 +ATOM 1281 O GLY 87 445.640 9.416 55.929 1.00 0.00 +ATOM 1282 N GLN 88 447.416 10.487 56.765 1.00 0.00 +ATOM 1283 H GLN 88 447.945 11.344 56.841 1.00 0.00 +ATOM 1284 CA GLN 88 447.918 9.310 57.435 1.00 0.00 +ATOM 1285 HA GLN 88 447.121 8.581 57.555 1.00 0.00 +ATOM 1286 CB GLN 88 449.056 8.657 56.615 1.00 0.00 +ATOM 1287 HB2 GLN 88 449.808 9.411 56.374 1.00 0.00 +ATOM 1288 HB3 GLN 88 449.530 7.884 57.219 1.00 0.00 +ATOM 1289 CG GLN 88 448.537 8.017 55.313 1.00 0.00 +ATOM 1290 HG2 GLN 88 447.856 7.203 55.558 1.00 0.00 +ATOM 1291 HG3 GLN 88 447.994 8.762 54.731 1.00 0.00 +ATOM 1292 CD GLN 88 449.675 7.474 54.465 1.00 0.00 +ATOM 1293 OE1 GLN 88 450.626 6.852 54.948 1.00 0.00 +ATOM 1294 NE2 GLN 88 449.578 7.705 53.137 1.00 0.00 +ATOM 1295 HE21 GLN 88 450.318 7.400 52.525 1.00 0.00 +ATOM 1296 HE22 GLN 88 448.771 8.184 52.767 1.00 0.00 +ATOM 1297 C GLN 88 448.453 9.634 58.813 1.00 0.00 +ATOM 1298 O GLN 88 449.054 10.680 59.040 1.00 0.00 +ATOM 1299 N VAL 89 448.262 8.706 59.772 1.00 0.00 +ATOM 1300 H VAL 89 447.709 7.888 59.560 1.00 0.00 +ATOM 1301 CA VAL 89 449.006 8.699 61.022 1.00 0.00 +ATOM 1302 HA VAL 89 449.298 9.714 61.285 1.00 0.00 +ATOM 1303 CB VAL 89 448.209 8.119 62.190 1.00 0.00 +ATOM 1304 HB VAL 89 447.846 7.126 61.922 1.00 0.00 +ATOM 1305 CG1 VAL 89 449.060 8.003 63.472 1.00 0.00 +ATOM 1306 HG11 VAL 89 449.520 8.963 63.709 1.00 0.00 +ATOM 1307 HG12 VAL 89 448.426 7.700 64.305 1.00 0.00 +ATOM 1308 HG13 VAL 89 449.834 7.249 63.350 1.00 0.00 +ATOM 1309 CG2 VAL 89 447.002 9.021 62.482 1.00 0.00 +ATOM 1310 HG21 VAL 89 446.365 9.100 61.604 1.00 0.00 +ATOM 1311 HG22 VAL 89 446.413 8.603 63.297 1.00 0.00 +ATOM 1312 HG23 VAL 89 447.341 10.013 62.770 1.00 0.00 +ATOM 1313 C VAL 89 450.246 7.846 60.822 1.00 0.00 +ATOM 1314 O VAL 89 450.170 6.730 60.319 1.00 0.00 +ATOM 1315 N PHE 90 451.441 8.337 61.197 1.00 0.00 +ATOM 1316 H PHE 90 451.483 9.254 61.611 1.00 0.00 +ATOM 1317 CA PHE 90 452.674 7.581 61.135 1.00 0.00 +ATOM 1318 HA PHE 90 452.842 7.313 60.091 1.00 0.00 +ATOM 1319 CB PHE 90 453.853 8.486 61.587 1.00 0.00 +ATOM 1320 HB2 PHE 90 453.892 9.368 60.945 1.00 0.00 +ATOM 1321 HB3 PHE 90 453.662 8.831 62.604 1.00 0.00 +ATOM 1322 CG PHE 90 455.192 7.796 61.538 1.00 0.00 +ATOM 1323 CD1 PHE 90 455.882 7.667 60.326 1.00 0.00 +ATOM 1324 HD1 PHE 90 455.467 8.094 59.425 1.00 0.00 +ATOM 1325 CE1 PHE 90 457.106 6.985 60.272 1.00 0.00 +ATOM 1326 HE1 PHE 90 457.637 6.895 59.336 1.00 0.00 +ATOM 1327 CZ PHE 90 457.642 6.421 61.438 1.00 0.00 +ATOM 1328 HZ PHE 90 458.584 5.893 61.400 1.00 0.00 +ATOM 1329 CE2 PHE 90 456.958 6.544 62.654 1.00 0.00 +ATOM 1330 HE2 PHE 90 457.370 6.109 63.554 1.00 0.00 +ATOM 1331 CD2 PHE 90 455.742 7.236 62.703 1.00 0.00 +ATOM 1332 HD2 PHE 90 455.218 7.323 63.644 1.00 0.00 +ATOM 1333 C PHE 90 452.656 6.301 61.967 1.00 0.00 +ATOM 1334 O PHE 90 452.329 6.293 63.154 1.00 0.00 +ATOM 1335 N GLY 91 453.063 5.193 61.333 1.00 0.00 +ATOM 1336 H GLY 91 453.340 5.266 60.365 1.00 0.00 +ATOM 1337 CA GLY 91 453.194 3.887 61.937 1.00 0.00 +ATOM 1338 HA2 GLY 91 453.768 3.950 62.862 1.00 0.00 +ATOM 1339 HA3 GLY 91 452.208 3.470 62.142 1.00 0.00 +ATOM 1340 C GLY 91 453.913 3.024 60.952 1.00 0.00 +ATOM 1341 O GLY 91 454.427 3.515 59.946 1.00 0.00 +ATOM 1342 N LEU 92 453.973 1.706 61.182 1.00 0.00 +ATOM 1343 H LEU 92 453.540 1.315 62.006 1.00 0.00 +ATOM 1344 CA LEU 92 454.608 0.805 60.242 1.00 0.00 +ATOM 1345 HA LEU 92 455.462 1.309 59.789 1.00 0.00 +ATOM 1346 CB LEU 92 455.140 -0.477 60.926 1.00 0.00 +ATOM 1347 HB2 LEU 92 454.292 -1.040 61.320 1.00 0.00 +ATOM 1348 HB3 LEU 92 455.635 -1.093 60.173 1.00 0.00 +ATOM 1349 CG LEU 92 456.135 -0.206 62.077 1.00 0.00 +ATOM 1350 HG LEU 92 455.596 0.293 62.882 1.00 0.00 +ATOM 1351 CD1 LEU 92 456.676 -1.524 62.649 1.00 0.00 +ATOM 1352 HD11 LEU 92 457.127 -1.340 63.625 1.00 0.00 +ATOM 1353 HD12 LEU 92 455.864 -2.243 62.767 1.00 0.00 +ATOM 1354 HD13 LEU 92 457.428 -1.942 61.978 1.00 0.00 +ATOM 1355 CD2 LEU 92 457.300 0.708 61.663 1.00 0.00 +ATOM 1356 HD21 LEU 92 456.938 1.711 61.440 1.00 0.00 +ATOM 1357 HD22 LEU 92 458.015 0.782 62.483 1.00 0.00 +ATOM 1358 HD23 LEU 92 457.804 0.299 60.787 1.00 0.00 +ATOM 1359 C LEU 92 453.654 0.447 59.117 1.00 0.00 +ATOM 1360 O LEU 92 452.437 0.506 59.275 1.00 0.00 +ATOM 1361 N TYR 93 454.213 0.087 57.941 1.00 0.00 +ATOM 1362 H TYR 93 455.220 0.058 57.884 1.00 0.00 +ATOM 1363 CA TYR 93 453.480 -0.345 56.758 1.00 0.00 +ATOM 1364 HA TYR 93 454.244 -0.614 56.029 1.00 0.00 +ATOM 1365 CB TYR 93 452.619 -1.627 56.975 1.00 0.00 +ATOM 1366 HB2 TYR 93 451.713 -1.344 57.503 1.00 0.00 +ATOM 1367 HB3 TYR 93 452.331 -2.037 56.013 1.00 0.00 +ATOM 1368 CG TYR 93 453.331 -2.707 57.754 1.00 0.00 +ATOM 1369 CD1 TYR 93 453.079 -2.840 59.129 1.00 0.00 +ATOM 1370 HD1 TYR 93 452.382 -2.174 59.616 1.00 0.00 +ATOM 1371 CE1 TYR 93 453.727 -3.821 59.887 1.00 0.00 +ATOM 1372 HE1 TYR 93 453.532 -3.892 60.944 1.00 0.00 +ATOM 1373 CZ TYR 93 454.625 -4.697 59.276 1.00 0.00 +ATOM 1374 OH TYR 93 455.270 -5.677 60.056 1.00 0.00 +ATOM 1375 HH TYR 93 454.953 -5.697 60.957 1.00 0.00 +ATOM 1376 CE2 TYR 93 454.870 -4.598 57.901 1.00 0.00 +ATOM 1377 HE2 TYR 93 455.563 -5.278 57.427 1.00 0.00 +ATOM 1378 CD2 TYR 93 454.222 -3.609 57.141 1.00 0.00 +ATOM 1379 HD2 TYR 93 454.416 -3.538 56.080 1.00 0.00 +ATOM 1380 C TYR 93 452.642 0.755 56.100 1.00 0.00 +ATOM 1381 O TYR 93 451.633 0.494 55.450 1.00 0.00 +ATOM 1382 N LYS 94 453.088 2.032 56.172 1.00 0.00 +ATOM 1383 H LYS 94 453.932 2.224 56.692 1.00 0.00 +ATOM 1384 CA LYS 94 452.372 3.172 55.597 1.00 0.00 +ATOM 1385 HA LYS 94 451.408 3.262 56.099 1.00 0.00 +ATOM 1386 CB LYS 94 453.139 4.519 55.734 1.00 0.00 +ATOM 1387 HB2 LYS 94 453.765 4.645 54.850 1.00 0.00 +ATOM 1388 HB3 LYS 94 452.403 5.318 55.729 1.00 0.00 +ATOM 1389 CG LYS 94 454.057 4.720 56.946 1.00 0.00 +ATOM 1390 HG2 LYS 94 453.476 4.534 57.848 1.00 0.00 +ATOM 1391 HG3 LYS 94 454.888 4.015 56.898 1.00 0.00 +ATOM 1392 CD LYS 94 454.614 6.163 57.005 1.00 0.00 +ATOM 1393 HD2 LYS 94 453.781 6.828 57.240 1.00 0.00 +ATOM 1394 HD3 LYS 94 455.334 6.223 57.821 1.00 0.00 +ATOM 1395 CE LYS 94 455.282 6.656 55.707 1.00 0.00 +ATOM 1396 HE2 LYS 94 456.235 6.142 55.571 1.00 0.00 +ATOM 1397 HE3 LYS 94 454.635 6.433 54.859 1.00 0.00 +ATOM 1398 NZ LYS 94 455.491 8.121 55.746 1.00 0.00 +ATOM 1399 HZ1 LYS 94 456.116 8.357 56.504 1.00 0.00 +ATOM 1400 HZ2 LYS 94 455.895 8.435 54.875 1.00 0.00 +ATOM 1401 HZ3 LYS 94 454.606 8.589 55.888 1.00 0.00 +ATOM 1402 C LYS 94 452.131 3.041 54.101 1.00 0.00 +ATOM 1403 O LYS 94 451.120 3.452 53.541 1.00 0.00 +ATOM 1404 N ASN 95 453.141 2.482 53.421 1.00 0.00 +ATOM 1405 H ASN 95 453.941 2.162 53.949 1.00 0.00 +ATOM 1406 CA ASN 95 453.258 2.426 51.986 1.00 0.00 +ATOM 1407 HA ASN 95 452.979 3.396 51.571 1.00 0.00 +ATOM 1408 CB ASN 95 454.737 2.114 51.615 1.00 0.00 +ATOM 1409 HB2 ASN 95 454.911 1.038 51.672 1.00 0.00 +ATOM 1410 HB3 ASN 95 454.931 2.438 50.591 1.00 0.00 +ATOM 1411 CG ASN 95 455.698 2.797 52.585 1.00 0.00 +ATOM 1412 OD1 ASN 95 456.028 2.253 53.642 1.00 0.00 +ATOM 1413 ND2 ASN 95 456.115 4.040 52.280 1.00 0.00 +ATOM 1414 HD21 ASN 95 456.756 4.508 52.901 1.00 0.00 +ATOM 1415 HD22 ASN 95 455.840 4.463 51.407 1.00 0.00 +ATOM 1416 C ASN 95 452.370 1.351 51.390 1.00 0.00 +ATOM 1417 O ASN 95 452.042 1.379 50.209 1.00 0.00 +ATOM 1418 N THR 96 451.960 0.374 52.219 1.00 0.00 +ATOM 1419 H THR 96 452.225 0.408 53.193 1.00 0.00 +ATOM 1420 CA THR 96 451.212 -0.787 51.766 1.00 0.00 +ATOM 1421 HA THR 96 451.270 -0.863 50.680 1.00 0.00 +ATOM 1422 CB THR 96 451.756 -2.104 52.350 1.00 0.00 +ATOM 1423 HB THR 96 451.381 -2.939 51.758 1.00 0.00 +ATOM 1424 CG2 THR 96 453.292 -2.093 52.312 1.00 0.00 +ATOM 1425 HG21 THR 96 453.703 -1.383 53.031 1.00 0.00 +ATOM 1426 HG22 THR 96 453.662 -3.088 52.562 1.00 0.00 +ATOM 1427 HG23 THR 96 453.637 -1.841 51.309 1.00 0.00 +ATOM 1428 OG1 THR 96 451.410 -2.311 53.717 1.00 0.00 +ATOM 1429 HG1 THR 96 451.718 -1.563 54.229 1.00 0.00 +ATOM 1430 C THR 96 449.756 -0.662 52.148 1.00 0.00 +ATOM 1431 O THR 96 448.915 -1.451 51.719 1.00 0.00 +ATOM 1432 N CYS 97 449.404 0.334 52.990 1.00 0.00 +ATOM 1433 H CYS 97 450.091 1.004 53.303 1.00 0.00 +ATOM 1434 CA CYS 97 448.127 0.311 53.660 1.00 0.00 +ATOM 1435 HA CYS 97 447.920 -0.733 53.890 1.00 0.00 +ATOM 1436 CB CYS 97 448.124 1.039 55.035 1.00 0.00 +ATOM 1437 HB2 CYS 97 447.211 0.745 55.552 1.00 0.00 +ATOM 1438 HB3 CYS 97 448.968 0.687 55.628 1.00 0.00 +ATOM 1439 SG CYS 97 448.158 2.857 54.980 1.00 0.00 +ATOM 1440 HG CYS 97 448.038 3.029 56.301 1.00 0.00 +ATOM 1441 C CYS 97 446.997 0.805 52.780 1.00 0.00 +ATOM 1442 O CYS 97 446.984 1.923 52.268 1.00 0.00 +ATOM 1443 N VAL 98 445.995 -0.042 52.549 1.00 0.00 +ATOM 1444 H VAL 98 446.013 -0.948 52.992 1.00 0.00 +ATOM 1445 CA VAL 98 444.944 0.202 51.584 1.00 0.00 +ATOM 1446 HA VAL 98 445.405 0.418 50.619 1.00 0.00 +ATOM 1447 CB VAL 98 444.147 -1.090 51.455 1.00 0.00 +ATOM 1448 HB VAL 98 443.693 -1.341 52.415 1.00 0.00 +ATOM 1449 CG1 VAL 98 443.029 -0.978 50.409 1.00 0.00 +ATOM 1450 HG11 VAL 98 442.466 -1.911 50.372 1.00 0.00 +ATOM 1451 HG12 VAL 98 442.341 -0.180 50.638 1.00 0.00 +ATOM 1452 HG13 VAL 98 443.460 -0.786 49.426 1.00 0.00 +ATOM 1453 CG2 VAL 98 445.089 -2.237 51.041 1.00 0.00 +ATOM 1454 HG21 VAL 98 445.656 -1.955 50.152 1.00 0.00 +ATOM 1455 HG22 VAL 98 445.784 -2.497 51.837 1.00 0.00 +ATOM 1456 HG23 VAL 98 444.503 -3.129 50.814 1.00 0.00 +ATOM 1457 C VAL 98 444.041 1.371 51.945 1.00 0.00 +ATOM 1458 O VAL 98 443.899 2.328 51.178 1.00 0.00 +ATOM 1459 N GLY 99 443.479 1.368 53.173 1.00 0.00 +ATOM 1460 H GLY 99 443.669 0.595 53.797 1.00 0.00 +ATOM 1461 CA GLY 99 442.426 2.307 53.568 1.00 0.00 +ATOM 1462 HA2 GLY 99 442.343 2.297 54.653 1.00 0.00 +ATOM 1463 HA3 GLY 99 442.681 3.320 53.255 1.00 0.00 +ATOM 1464 C GLY 99 441.103 1.909 52.958 1.00 0.00 +ATOM 1465 O GLY 99 441.063 1.297 51.903 1.00 0.00 +ATOM 1466 N SER 100 439.959 2.217 53.579 1.00 0.00 +ATOM 1467 H SER 100 439.949 2.702 54.466 1.00 0.00 +ATOM 1468 CA SER 100 438.708 1.751 52.985 1.00 0.00 +ATOM 1469 HA SER 100 438.689 2.033 51.931 1.00 0.00 +ATOM 1470 CB SER 100 438.486 0.208 53.092 1.00 0.00 +ATOM 1471 HB2 SER 100 439.429 -0.311 52.921 1.00 0.00 +ATOM 1472 HB3 SER 100 438.137 -0.069 54.087 1.00 0.00 +ATOM 1473 OG SER 100 437.563 -0.253 52.107 1.00 0.00 +ATOM 1474 HG SER 100 437.364 -1.173 52.292 1.00 0.00 +ATOM 1475 C SER 100 437.554 2.410 53.676 1.00 0.00 +ATOM 1476 O SER 100 437.269 2.095 54.833 1.00 0.00 +ATOM 1477 N ASP 101 436.877 3.377 53.014 1.00 0.00 +ATOM 1478 H ASP 101 437.140 3.632 52.075 1.00 0.00 +ATOM 1479 CA ASP 101 435.722 4.012 53.609 1.00 0.00 +ATOM 1480 HA ASP 101 436.062 4.293 54.605 1.00 0.00 +ATOM 1481 CB ASP 101 435.317 5.356 52.952 1.00 0.00 +ATOM 1482 HB2 ASP 101 436.225 5.878 52.644 1.00 0.00 +ATOM 1483 HB3 ASP 101 434.721 5.158 52.060 1.00 0.00 +ATOM 1484 CG ASP 101 434.540 6.276 53.892 1.00 0.00 +ATOM 1485 OD1 ASP 101 434.003 5.798 54.930 1.00 0.00 +ATOM 1486 OD2 ASP 101 434.471 7.485 53.584 1.00 0.00 +ATOM 1487 C ASP 101 434.559 3.030 53.789 1.00 0.00 +ATOM 1488 O ASP 101 434.224 2.195 52.952 1.00 0.00 +ATOM 1489 N ASN 102 434.027 3.153 54.996 1.00 0.00 +ATOM 1490 H ASN 102 434.361 3.984 55.453 1.00 0.00 +ATOM 1491 CA ASN 102 433.296 2.277 55.872 1.00 0.00 +ATOM 1492 HA ASN 102 432.231 2.341 55.645 1.00 0.00 +ATOM 1493 CB ASN 102 433.814 0.811 55.747 1.00 0.00 +ATOM 1494 HB2 ASN 102 433.886 0.522 54.701 1.00 0.00 +ATOM 1495 HB3 ASN 102 434.818 0.753 56.171 1.00 0.00 +ATOM 1496 CG ASN 102 432.913 -0.228 56.399 1.00 0.00 +ATOM 1497 OD1 ASN 102 431.689 -0.148 56.482 1.00 0.00 +ATOM 1498 ND2 ASN 102 433.551 -1.342 56.822 1.00 0.00 +ATOM 1499 HD21 ASN 102 434.550 -1.421 56.706 1.00 0.00 +ATOM 1500 HD22 ASN 102 433.025 -2.063 57.287 1.00 0.00 +ATOM 1501 C ASN 102 433.592 2.882 57.254 1.00 0.00 +ATOM 1502 O ASN 102 433.396 2.262 58.299 1.00 0.00 +ATOM 1503 N VAL 103 434.093 4.146 57.306 1.00 0.00 +ATOM 1504 H VAL 103 434.200 4.687 56.459 1.00 0.00 +ATOM 1505 CA VAL 103 434.622 4.718 58.526 1.00 0.00 +ATOM 1506 HA VAL 103 434.776 3.915 59.239 1.00 0.00 +ATOM 1507 CB VAL 103 436.005 5.331 58.321 1.00 0.00 +ATOM 1508 HB VAL 103 436.699 4.519 58.099 1.00 0.00 +ATOM 1509 CG1 VAL 103 436.035 6.302 57.138 1.00 0.00 +ATOM 1510 HG11 VAL 103 435.197 6.998 57.173 1.00 0.00 +ATOM 1511 HG12 VAL 103 436.963 6.866 57.144 1.00 0.00 +ATOM 1512 HG13 VAL 103 436.033 5.740 56.212 1.00 0.00 +ATOM 1513 CG2 VAL 103 436.513 6.034 59.588 1.00 0.00 +ATOM 1514 HG21 VAL 103 436.397 5.376 60.450 1.00 0.00 +ATOM 1515 HG22 VAL 103 437.571 6.263 59.478 1.00 0.00 +ATOM 1516 HG23 VAL 103 435.972 6.965 59.753 1.00 0.00 +ATOM 1517 C VAL 103 433.616 5.661 59.136 1.00 0.00 +ATOM 1518 O VAL 103 433.586 5.845 60.345 1.00 0.00 +ATOM 1519 N THR 104 432.642 6.166 58.359 1.00 0.00 +ATOM 1520 H THR 104 432.666 5.990 57.364 1.00 0.00 +ATOM 1521 CA THR 104 431.483 6.876 58.905 1.00 0.00 +ATOM 1522 HA THR 104 431.839 7.764 59.431 1.00 0.00 +ATOM 1523 CB THR 104 430.587 7.325 57.765 1.00 0.00 +ATOM 1524 HB THR 104 430.399 6.494 57.083 1.00 0.00 +ATOM 1525 CG2 THR 104 429.248 7.895 58.243 1.00 0.00 +ATOM 1526 HG21 THR 104 429.413 8.661 59.001 1.00 0.00 +ATOM 1527 HG22 THR 104 428.718 8.337 57.398 1.00 0.00 +ATOM 1528 HG23 THR 104 428.622 7.103 58.655 1.00 0.00 +ATOM 1529 OG1 THR 104 431.262 8.367 57.074 1.00 0.00 +ATOM 1530 HG1 THR 104 432.033 8.000 56.647 1.00 0.00 +ATOM 1531 C THR 104 430.703 6.039 59.906 1.00 0.00 +ATOM 1532 O THR 104 430.453 6.465 61.036 1.00 0.00 +ATOM 1533 N ASP 105 430.392 4.780 59.559 1.00 0.00 +ATOM 1534 H ASP 105 430.612 4.454 58.630 1.00 0.00 +ATOM 1535 CA ASP 105 429.780 3.839 60.470 1.00 0.00 +ATOM 1536 HA ASP 105 428.917 4.322 60.928 1.00 0.00 +ATOM 1537 CB ASP 105 429.266 2.619 59.685 1.00 0.00 +ATOM 1538 HB2 ASP 105 430.061 2.227 59.049 1.00 0.00 +ATOM 1539 HB3 ASP 105 428.962 1.851 60.397 1.00 0.00 +ATOM 1540 CG ASP 105 428.056 2.954 58.830 1.00 0.00 +ATOM 1541 OD1 ASP 105 427.572 2.000 58.173 1.00 0.00 +ATOM 1542 OD2 ASP 105 427.604 4.124 58.825 1.00 0.00 +ATOM 1543 C ASP 105 430.703 3.402 61.610 1.00 0.00 +ATOM 1544 O ASP 105 430.274 3.302 62.758 1.00 0.00 +ATOM 1545 N PHE 106 432.015 3.165 61.355 1.00 0.00 +ATOM 1546 H PHE 106 432.360 3.257 60.410 1.00 0.00 +ATOM 1547 CA PHE 106 432.976 2.840 62.406 1.00 0.00 +ATOM 1548 HA PHE 106 432.642 1.930 62.907 1.00 0.00 +ATOM 1549 CB PHE 106 434.378 2.574 61.794 1.00 0.00 +ATOM 1550 HB2 PHE 106 434.272 1.743 61.107 1.00 0.00 +ATOM 1551 HB3 PHE 106 434.698 3.453 61.243 1.00 0.00 +ATOM 1552 CG PHE 106 435.430 2.258 62.829 1.00 0.00 +ATOM 1553 CD1 PHE 106 435.572 0.962 63.347 1.00 0.00 +ATOM 1554 HD1 PHE 106 434.949 0.161 62.976 1.00 0.00 +ATOM 1555 CE1 PHE 106 436.502 0.703 64.363 1.00 0.00 +ATOM 1556 HE1 PHE 106 436.603 -0.296 64.761 1.00 0.00 +ATOM 1557 CZ PHE 106 437.291 1.743 64.870 1.00 0.00 +ATOM 1558 HZ PHE 106 438.008 1.550 65.651 1.00 0.00 +ATOM 1559 CE2 PHE 106 437.167 3.034 64.351 1.00 0.00 +ATOM 1560 HE2 PHE 106 437.787 3.826 64.739 1.00 0.00 +ATOM 1561 CD2 PHE 106 436.244 3.290 63.333 1.00 0.00 +ATOM 1562 HD2 PHE 106 436.149 4.294 62.944 1.00 0.00 +ATOM 1563 C PHE 106 433.085 3.944 63.448 1.00 0.00 +ATOM 1564 O PHE 106 433.036 3.677 64.645 1.00 0.00 +ATOM 1565 N ASN 107 433.168 5.212 63.001 1.00 0.00 +ATOM 1566 H ASN 107 433.182 5.369 62.007 1.00 0.00 +ATOM 1567 CA ASN 107 433.168 6.384 63.854 1.00 0.00 +ATOM 1568 HA ASN 107 434.038 6.342 64.512 1.00 0.00 +ATOM 1569 CB ASN 107 433.214 7.691 63.015 1.00 0.00 +ATOM 1570 HB2 ASN 107 432.442 7.674 62.246 1.00 0.00 +ATOM 1571 HB3 ASN 107 433.024 8.543 63.668 1.00 0.00 +ATOM 1572 CG ASN 107 434.572 7.888 62.362 1.00 0.00 +ATOM 1573 OD1 ASN 107 435.472 7.049 62.420 1.00 0.00 +ATOM 1574 ND2 ASN 107 434.737 9.049 61.697 1.00 0.00 +ATOM 1575 HD21 ASN 107 435.596 9.207 61.190 1.00 0.00 +ATOM 1576 HD22 ASN 107 434.006 9.742 61.692 1.00 0.00 +ATOM 1577 C ASN 107 431.916 6.452 64.707 1.00 0.00 +ATOM 1578 O ASN 107 431.994 6.646 65.915 1.00 0.00 +ATOM 1579 N ALA 108 430.731 6.235 64.110 1.00 0.00 +ATOM 1580 H ALA 108 430.704 6.069 63.113 1.00 0.00 +ATOM 1581 CA ALA 108 429.475 6.196 64.822 1.00 0.00 +ATOM 1582 HA ALA 108 429.358 7.145 65.347 1.00 0.00 +ATOM 1583 CB ALA 108 428.377 6.118 63.757 1.00 0.00 +ATOM 1584 HB1 ALA 108 428.508 5.228 63.146 1.00 0.00 +ATOM 1585 HB2 ALA 108 427.400 6.081 64.241 1.00 0.00 +ATOM 1586 HB3 ALA 108 428.418 6.999 63.116 1.00 0.00 +ATOM 1587 C ALA 108 429.349 5.078 65.859 1.00 0.00 +ATOM 1588 O ALA 108 428.951 5.321 66.991 1.00 0.00 +ATOM 1589 N ILE 109 429.755 3.832 65.530 1.00 0.00 +ATOM 1590 H ILE 109 430.076 3.656 64.589 1.00 0.00 +ATOM 1591 CA ILE 109 429.820 2.729 66.489 1.00 0.00 +ATOM 1592 HA ILE 109 428.834 2.614 66.943 1.00 0.00 +ATOM 1593 CB ILE 109 430.173 1.415 65.778 1.00 0.00 +ATOM 1594 HB ILE 109 431.095 1.572 65.214 1.00 0.00 +ATOM 1595 CG2 ILE 109 430.418 0.287 66.804 1.00 0.00 +ATOM 1596 HG21 ILE 109 429.544 0.180 67.446 1.00 0.00 +ATOM 1597 HG22 ILE 109 430.602 -0.660 66.305 1.00 0.00 +ATOM 1598 HG23 ILE 109 431.288 0.503 67.422 1.00 0.00 +ATOM 1599 CG1 ILE 109 429.060 0.980 64.793 1.00 0.00 +ATOM 1600 HG12 ILE 109 428.238 0.541 65.361 1.00 0.00 +ATOM 1601 HG13 ILE 109 428.660 1.834 64.249 1.00 0.00 +ATOM 1602 CD1 ILE 109 429.564 -0.042 63.764 1.00 0.00 +ATOM 1603 HD11 ILE 109 429.921 0.487 62.880 1.00 0.00 +ATOM 1604 HD12 ILE 109 430.376 -0.654 64.152 1.00 0.00 +ATOM 1605 HD13 ILE 109 428.740 -0.693 63.471 1.00 0.00 +ATOM 1606 C ILE 109 430.814 3.033 67.606 1.00 0.00 +ATOM 1607 O ILE 109 430.554 2.794 68.792 1.00 0.00 +ATOM 1608 N ALA 110 431.983 3.596 67.278 1.00 0.00 +ATOM 1609 H ALA 110 432.163 3.821 66.310 1.00 0.00 +ATOM 1610 CA ALA 110 433.054 3.808 68.219 1.00 0.00 +ATOM 1611 HA ALA 110 433.182 2.899 68.808 1.00 0.00 +ATOM 1612 CB ALA 110 434.349 4.045 67.425 1.00 0.00 +ATOM 1613 HB1 ALA 110 434.259 4.953 66.827 1.00 0.00 +ATOM 1614 HB2 ALA 110 435.186 4.154 68.115 1.00 0.00 +ATOM 1615 HB3 ALA 110 434.553 3.199 66.769 1.00 0.00 +ATOM 1616 C ALA 110 432.831 4.959 69.179 1.00 0.00 +ATOM 1617 O ALA 110 433.438 4.995 70.250 1.00 0.00 +ATOM 1618 N THR 111 431.964 5.926 68.831 1.00 0.00 +ATOM 1619 H THR 111 431.480 5.878 67.945 1.00 0.00 +ATOM 1620 CA THR 111 431.707 7.059 69.708 1.00 0.00 +ATOM 1621 HA THR 111 432.377 7.016 70.566 1.00 0.00 +ATOM 1622 CB THR 111 431.963 8.415 69.060 1.00 0.00 +ATOM 1623 HB THR 111 431.842 9.213 69.793 1.00 0.00 +ATOM 1624 CG2 THR 111 433.402 8.466 68.526 1.00 0.00 +ATOM 1625 HG21 THR 111 433.485 9.278 67.804 1.00 0.00 +ATOM 1626 HG22 THR 111 434.081 8.673 69.353 1.00 0.00 +ATOM 1627 HG23 THR 111 433.707 7.545 68.032 1.00 0.00 +ATOM 1628 OG1 THR 111 431.086 8.670 67.968 1.00 0.00 +ATOM 1629 HG1 THR 111 431.223 7.988 67.314 1.00 0.00 +ATOM 1630 C THR 111 430.315 7.105 70.295 1.00 0.00 +ATOM 1631 O THR 111 430.038 8.000 71.090 1.00 0.00 +ATOM 1632 N CYS 112 429.402 6.167 69.966 1.00 0.00 +ATOM 1633 H CYS 112 429.635 5.429 69.316 1.00 0.00 +ATOM 1634 CA CYS 112 428.073 6.164 70.566 1.00 0.00 +ATOM 1635 HA CYS 112 427.729 7.197 70.636 1.00 0.00 +ATOM 1636 CB CYS 112 427.030 5.413 69.695 1.00 0.00 +ATOM 1637 HB2 CYS 112 426.038 5.580 70.115 1.00 0.00 +ATOM 1638 HB3 CYS 112 427.039 5.823 68.686 1.00 0.00 +ATOM 1639 SG CYS 112 427.324 3.602 69.613 1.00 0.00 +ATOM 1640 HG CYS 112 427.289 3.380 70.936 1.00 0.00 +ATOM 1641 C CYS 112 428.058 5.578 71.982 1.00 0.00 +ATOM 1642 O CYS 112 429.027 4.954 72.413 1.00 0.00 +ATOM 1643 N ASP 113 426.952 5.752 72.748 1.00 0.00 +ATOM 1644 H ASP 113 426.155 6.246 72.372 1.00 0.00 +ATOM 1645 CA ASP 113 426.914 5.370 74.156 1.00 0.00 +ATOM 1646 HA ASP 113 427.903 5.016 74.443 1.00 0.00 +ATOM 1647 CB ASP 113 426.651 6.606 75.066 1.00 0.00 +ATOM 1648 HB2 ASP 113 426.990 6.345 76.070 1.00 0.00 +ATOM 1649 HB3 ASP 113 427.293 7.421 74.725 1.00 0.00 +ATOM 1650 CG ASP 113 425.229 7.139 75.210 1.00 0.00 +ATOM 1651 OD1 ASP 113 424.231 6.456 74.879 1.00 0.00 +ATOM 1652 OD2 ASP 113 425.104 8.280 75.712 1.00 0.00 +ATOM 1653 C ASP 113 425.975 4.234 74.508 1.00 0.00 +ATOM 1654 O ASP 113 426.016 3.721 75.633 1.00 0.00 +ATOM 1655 OXT ASP 113 425.097 3.884 73.722 1.00 0.00 +TER +ATOM 1656 ZN ZN1 114 442.651 0.750 57.290 1.00 0.00 +TER +ATOM 1657 ZN ZN2 115 455.033 18.827 75.069 1.00 0.00 +TER +ATOM 1658 ZN ZN4 116 439.355 6.392 70.261 1.00 0.00 +TER +END diff -r 000000000000 -r 3de1359b86cc test-data/solv_ions.gro --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/solv_ions.gro Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,38379 @@ +LYSOZYME in water +38376 + 1LYS N 1 4.434 3.396 2.469 + 1LYS H1 2 4.510 3.450 2.431 + 1LYS H2 3 4.368 3.376 2.397 + 1LYS H3 4 4.390 3.448 2.542 + 1LYS CA 5 4.487 3.269 2.524 + 1LYS HA 6 4.531 3.217 2.451 + 1LYS CB 7 4.585 3.306 2.636 + 1LYS HB1 8 4.661 3.357 2.597 + 1LYS HB2 9 4.537 3.363 2.703 + 1LYS CG 10 4.643 3.187 2.711 + 1LYS HG1 11 4.574 3.151 2.773 + 1LYS HG2 12 4.668 3.116 2.644 + 1LYS CD 13 4.767 3.227 2.790 + 1LYS HD1 14 4.843 3.245 2.727 + 1LYS HD2 15 4.747 3.309 2.843 + 1LYS CE 16 4.804 3.113 2.883 + 1LYS HE1 17 4.739 3.108 2.959 + 1LYS HE2 18 4.804 3.026 2.834 + 1LYS NZ 19 4.940 3.139 2.937 + 1LYS HZ1 20 4.967 3.065 2.999 + 1LYS HZ2 21 5.006 3.144 2.861 + 1LYS HZ3 22 4.940 3.226 2.987 + 1LYS C 23 4.372 3.188 2.583 + 1LYS O 24 4.293 3.243 2.659 + 2VAL N 25 4.372 3.058 2.563 + 2VAL H 26 4.434 3.022 2.493 + 2VAL CA 27 4.288 2.962 2.634 + 2VAL HA 28 4.215 3.014 2.677 + 2VAL CB 29 4.212 2.865 2.544 + 2VAL HB 30 4.284 2.814 2.497 + 2VAL CG1 31 4.123 2.770 2.624 + 2VAL HG11 32 4.075 2.709 2.561 + 2VAL HG12 33 4.180 2.717 2.686 + 2VAL HG13 34 4.056 2.823 2.676 + 2VAL CG2 35 4.127 2.933 2.438 + 2VAL HG21 36 4.081 2.864 2.383 + 2VAL HG22 37 4.060 2.992 2.482 + 2VAL HG23 38 4.186 2.989 2.379 + 2VAL C 39 4.378 2.893 2.738 + 2VAL O 40 4.474 2.823 2.701 + 3PHE N 41 4.347 2.917 2.863 + 3PHE H 42 4.273 2.981 2.883 + 3PHE CA 43 4.417 2.852 2.975 + 3PHE HA 44 4.513 2.859 2.950 + 3PHE CB 45 4.395 2.925 3.108 + 3PHE HB1 46 4.303 2.964 3.109 + 3PHE HB2 47 4.404 2.860 3.183 + 3PHE CG 48 4.492 3.036 3.129 + 3PHE CD1 49 4.465 3.167 3.087 + 3PHE HD1 50 4.379 3.187 3.040 + 3PHE CD2 51 4.598 3.018 3.220 + 3PHE HD2 52 4.611 2.928 3.262 + 3PHE CE1 53 4.556 3.270 3.110 + 3PHE HE1 54 4.546 3.357 3.063 + 3PHE CE2 55 4.685 3.121 3.251 + 3PHE HE2 56 4.764 3.104 3.310 + 3PHE CZ 57 4.662 3.249 3.200 + 3PHE HZ 58 4.720 3.326 3.228 + 3PHE C 59 4.372 2.706 2.990 + 3PHE O 60 4.250 2.678 2.981 + 4GLY N 61 4.470 2.626 3.034 + 4GLY H 62 4.565 2.657 3.035 + 4GLY CA 63 4.435 2.490 3.080 + 4GLY HA1 64 4.360 2.454 3.024 + 4GLY HA2 65 4.514 2.430 3.073 + 4GLY C 66 4.390 2.504 3.225 + 4GLY O 67 4.428 2.602 3.289 + 5ARG N 68 4.303 2.416 3.270 + 5ARG H 69 4.269 2.346 3.207 + 5ARG CA 70 4.254 2.416 3.408 + 5ARG HA 71 4.196 2.496 3.415 + 5ARG CB 72 4.174 2.288 3.434 + 5ARG HB1 73 4.098 2.284 3.370 + 5ARG HB2 74 4.234 2.209 3.420 + 5ARG CG 75 4.119 2.282 3.575 + 5ARG HG1 76 4.195 2.279 3.640 + 5ARG HG2 77 4.063 2.363 3.592 + 5ARG CD 78 4.036 2.162 3.595 + 5ARG HD1 79 4.002 2.161 3.689 + 5ARG HD2 80 3.958 2.167 3.532 + 5ARG NE 81 4.104 2.037 3.571 + 5ARG HE 82 4.100 2.002 3.478 + 5ARG CZ 83 4.171 1.963 3.657 + 5ARG NH1 84 4.182 1.995 3.786 + 5ARG HH11 85 4.137 2.078 3.820 + 5ARG HH12 86 4.234 1.937 3.848 + 5ARG NH2 87 4.223 1.846 3.614 + 5ARG HH21 88 4.209 1.817 3.520 + 5ARG HH22 89 4.274 1.788 3.677 + 5ARG C 90 4.365 2.435 3.511 + 5ARG O 91 4.365 2.527 3.597 + 6CYS N 92 4.465 2.347 3.506 + 6CYS H 93 4.465 2.278 3.434 + 6CYS CA 94 4.576 2.349 3.602 + 6CYS HA 95 4.529 2.364 3.689 + 6CYS CB 96 4.647 2.215 3.605 + 6CYS HB1 97 4.668 2.196 3.509 + 6CYS HB2 98 4.732 2.234 3.654 + 6CYS SG 99 4.552 2.082 3.681 + 6CYS C 100 4.673 2.467 3.589 + 6CYS O 101 4.713 2.523 3.693 + 7GLU N 102 4.684 2.510 3.465 + 7GLU H 103 4.638 2.462 3.391 + 7GLU CA 104 4.766 2.631 3.436 + 7GLU HA 105 4.858 2.617 3.474 + 7GLU CB 106 4.776 2.647 3.285 + 7GLU HB1 107 4.821 2.564 3.250 + 7GLU HB2 108 4.683 2.651 3.250 + 7GLU CG 109 4.852 2.767 3.229 + 7GLU HG1 110 4.811 2.849 3.268 + 7GLU HG2 111 4.947 2.760 3.260 + 7GLU CD 112 4.856 2.786 3.080 + 7GLU OE1 113 4.765 2.726 3.018 + 7GLU OE2 114 4.940 2.857 3.029 + 7GLU C 115 4.703 2.755 3.501 + 7GLU O 116 4.772 2.835 3.566 + 8LEU N 117 4.572 2.767 3.485 + 8LEU H 118 4.524 2.697 3.432 + 8LEU CA 119 4.494 2.878 3.542 + 8LEU HA 120 4.538 2.963 3.511 + 8LEU CB 121 4.351 2.879 3.486 + 8LEU HB1 122 4.355 2.884 3.386 + 8LEU HB2 123 4.304 2.795 3.514 + 8LEU CG 124 4.270 2.997 3.536 + 8LEU HG 125 4.276 3.004 3.636 + 8LEU CD1 126 4.328 3.128 3.483 + 8LEU HD11 127 4.274 3.205 3.517 + 8LEU HD12 128 4.422 3.137 3.514 + 8LEU HD13 129 4.325 3.127 3.383 + 8LEU CD2 130 4.123 2.976 3.507 + 8LEU HD21 131 4.070 3.055 3.541 + 8LEU HD22 132 4.109 2.967 3.409 + 8LEU HD23 133 4.091 2.893 3.553 + 8LEU C 134 4.503 2.875 3.694 + 8LEU O 135 4.514 2.979 3.759 + 9ALA N 136 4.473 2.760 3.750 + 9ALA H 137 4.444 2.684 3.691 + 9ALA CA 138 4.482 2.738 3.895 + 9ALA HA 139 4.406 2.788 3.936 + 9ALA CB 140 4.464 2.591 3.929 + 9ALA HB1 141 4.470 2.578 4.028 + 9ALA HB2 142 4.374 2.560 3.897 + 9ALA HB3 143 4.535 2.537 3.885 + 9ALA C 144 4.612 2.793 3.951 + 9ALA O 145 4.613 2.860 4.057 + 10ALA N 146 4.725 2.760 3.887 + 10ALA H 147 4.718 2.701 3.807 + 10ALA CA 148 4.859 2.805 3.929 + 10ALA HA 149 4.867 2.781 4.025 + 10ALA CB 150 4.969 2.733 3.851 + 10ALA HB1 151 5.058 2.765 3.882 + 10ALA HB2 152 4.962 2.634 3.868 + 10ALA HB3 153 4.958 2.751 3.753 + 10ALA C 154 4.872 2.956 3.913 + 10ALA O 155 4.917 3.012 4.014 + 11ALA N 156 4.821 3.014 3.806 + 11ALA H 157 4.779 2.957 3.734 + 11ALA CA 158 4.824 3.160 3.789 + 11ALA HA 159 4.921 3.185 3.800 + 11ALA CB 160 4.785 3.204 3.649 + 11ALA HB1 161 4.789 3.304 3.643 + 11ALA HB2 162 4.848 3.164 3.583 + 11ALA HB3 163 4.692 3.173 3.630 + 11ALA C 164 4.747 3.232 3.899 + 11ALA O 165 4.793 3.328 3.962 + 12MET N 166 4.627 3.183 3.926 + 12MET H 167 4.595 3.104 3.874 + 12MET CA 168 4.538 3.240 4.028 + 12MET HA 169 4.532 3.337 4.006 + 12MET CB 170 4.397 3.183 4.019 + 12MET HB1 171 4.402 3.083 4.015 + 12MET HB2 172 4.344 3.212 4.098 + 12MET CG 173 4.330 3.234 3.894 + 12MET HG1 174 4.330 3.334 3.900 + 12MET HG2 175 4.388 3.206 3.817 + 12MET SD 176 4.161 3.161 3.890 + 12MET CE 177 4.077 3.276 3.781 + 12MET HE1 178 3.982 3.247 3.770 + 12MET HE2 179 4.080 3.367 3.820 + 12MET HE3 180 4.122 3.276 3.692 + 12MET C 181 4.597 3.234 4.168 + 12MET O 182 4.589 3.326 4.251 + 13LYS N 183 4.667 3.125 4.198 + 13LYS H 184 4.672 3.053 4.129 + 13LYS CA 185 4.737 3.101 4.325 + 13LYS HA 186 4.673 3.108 4.402 + 13LYS CB 187 4.791 2.957 4.324 + 13LYS HB1 188 4.714 2.894 4.317 + 13LYS HB2 189 4.850 2.947 4.244 + 13LYS CG 190 4.872 2.917 4.447 + 13LYS HG1 191 4.949 2.861 4.417 + 13LYS HG2 192 4.907 3.001 4.490 + 13LYS CD 193 4.795 2.840 4.550 + 13LYS HD1 194 4.820 2.873 4.641 + 13LYS HD2 195 4.697 2.853 4.535 + 13LYS CE 196 4.827 2.693 4.542 + 13LYS HE1 197 4.866 2.672 4.452 + 13LYS HE2 198 4.894 2.669 4.613 + 13LYS NZ 199 4.706 2.608 4.562 + 13LYS HZ1 200 4.731 2.512 4.555 + 13LYS HZ2 201 4.666 2.627 4.652 + 13LYS HZ3 202 4.638 2.630 4.491 + 13LYS C 203 4.844 3.209 4.340 + 13LYS O 204 4.849 3.276 4.445 + 14ARG N 205 4.925 3.225 4.236 + 14ARG H 206 4.909 3.171 4.153 + 14ARG CA 207 5.037 3.320 4.238 + 14ARG HA 208 5.087 3.297 4.322 + 14ARG CB 209 5.137 3.297 4.127 + 14ARG HB1 210 5.226 3.324 4.162 + 14ARG HB2 211 5.137 3.199 4.107 + 14ARG CG 212 5.115 3.370 3.996 + 14ARG HG1 213 5.043 3.324 3.944 + 14ARG HG2 214 5.088 3.464 4.014 + 14ARG CD 215 5.242 3.369 3.916 + 14ARG HD1 216 5.234 3.431 3.838 + 14ARG HD2 217 5.319 3.399 3.973 + 14ARG NE 218 5.267 3.233 3.868 + 14ARG HE 219 5.328 3.173 3.920 + 14ARG CZ 220 5.208 3.188 3.756 + 14ARG NH1 221 5.167 3.281 3.669 + 14ARG HH11 222 5.182 3.378 3.689 + 14ARG HH12 223 5.123 3.253 3.584 + 14ARG NH2 224 5.193 3.058 3.736 + 14ARG HH21 225 5.226 2.992 3.804 + 14ARG HH22 226 5.149 3.025 3.652 + 14ARG C 227 4.991 3.464 4.255 + 14ARG O 228 5.054 3.545 4.325 + 15HIS N 229 4.866 3.487 4.213 + 15HIS H 230 4.812 3.411 4.177 + 15HIS CA 231 4.806 3.621 4.220 + 15HIS HA 232 4.886 3.681 4.221 + 15HIS CB 233 4.720 3.654 4.095 + 15HIS HB1 234 4.671 3.572 4.065 + 15HIS HB2 235 4.655 3.726 4.117 + 15HIS CG 236 4.806 3.701 3.984 + 15HIS ND1 237 4.844 3.626 3.876 + 15HIS CD2 238 4.872 3.819 3.966 + 15HIS HD2 239 4.864 3.901 4.023 + 15HIS CE1 240 4.919 3.693 3.793 + 15HIS HE1 241 4.947 3.666 3.701 + 15HIS NE2 242 4.950 3.804 3.856 + 15HIS HE2 243 5.022 3.868 3.827 + 15HIS C 244 4.729 3.648 4.348 + 15HIS O 245 4.659 3.750 4.362 + 16GLY N 246 4.728 3.555 4.439 + 16GLY H 247 4.767 3.467 4.413 + 16GLY CA 248 4.674 3.564 4.574 + 16GLY HA1 249 4.723 3.496 4.629 + 16GLY HA2 250 4.697 3.656 4.607 + 16GLY C 251 4.524 3.542 4.588 + 16GLY O 252 4.463 3.602 4.680 + 17LEU N 253 4.464 3.469 4.494 + 17LEU H 254 4.520 3.432 4.420 + 17LEU CA 255 4.322 3.442 4.497 + 17LEU HA 256 4.284 3.526 4.536 + 17LEU CB 257 4.263 3.427 4.357 + 17LEU HB1 258 4.323 3.366 4.306 + 17LEU HB2 259 4.173 3.384 4.367 + 17LEU CG 260 4.243 3.551 4.273 + 17LEU HG 261 4.331 3.598 4.265 + 17LEU CD1 262 4.191 3.504 4.137 + 17LEU HD11 263 4.177 3.583 4.078 + 17LEU HD12 264 4.258 3.443 4.096 + 17LEU HD13 265 4.105 3.455 4.150 + 17LEU CD2 266 4.154 3.657 4.335 + 17LEU HD21 267 4.146 3.735 4.273 + 17LEU HD22 268 4.063 3.618 4.351 + 17LEU HD23 269 4.193 3.687 4.422 + 17LEU C 270 4.283 3.330 4.594 + 17LEU O 271 4.162 3.321 4.622 + 18ASP N 272 4.376 3.243 4.628 + 18ASP H 273 4.469 3.253 4.590 + 18ASP CA 274 4.347 3.134 4.720 + 18ASP HA 275 4.270 3.090 4.674 + 18ASP CB 276 4.454 3.025 4.727 + 18ASP HB1 277 4.481 3.000 4.634 + 18ASP HB2 278 4.533 3.060 4.777 + 18ASP CG 279 4.400 2.903 4.798 + 18ASP OD1 280 4.279 2.877 4.812 + 18ASP OD2 281 4.490 2.822 4.833 + 18ASP C 282 4.299 3.184 4.857 + 18ASP O 283 4.381 3.240 4.933 + 19ASN N 284 4.173 3.161 4.887 + 19ASN H 285 4.117 3.111 4.822 + 19ASN CA 286 4.110 3.205 5.012 + 19ASN HA 287 4.027 3.151 5.001 + 19ASN CB 288 4.175 3.162 5.144 + 19ASN HB1 289 4.172 3.063 5.148 + 19ASN HB2 290 4.270 3.193 5.142 + 19ASN CG 291 4.114 3.213 5.273 + 19ASN OD1 292 3.995 3.189 5.302 + 19ASN ND2 293 4.183 3.298 5.352 + 19ASN HD21 294 4.274 3.328 5.326 + 19ASN HD22 295 4.142 3.331 5.437 + 19ASN C 296 4.083 3.356 5.017 + 19ASN O 297 4.041 3.402 5.124 + 20TYR N 298 4.095 3.427 4.908 + 20TYR H 299 4.122 3.382 4.822 + 20TYR CA 300 4.069 3.572 4.908 + 20TYR HA 301 4.128 3.612 4.978 + 20TYR CB 302 4.105 3.636 4.774 + 20TYR HB1 303 4.196 3.605 4.747 + 20TYR HB2 304 4.039 3.607 4.705 + 20TYR CG 305 4.104 3.787 4.781 + 20TYR CD1 306 4.212 3.851 4.843 + 20TYR HD1 307 4.285 3.796 4.885 + 20TYR CD2 308 3.996 3.862 4.736 + 20TYR HD2 309 3.916 3.817 4.697 + 20TYR CE1 310 4.219 3.990 4.846 + 20TYR HE1 311 4.302 4.036 4.878 + 20TYR CE2 312 4.000 4.002 4.745 + 20TYR HE2 313 3.925 4.057 4.708 + 20TYR CZ 314 4.108 4.064 4.805 + 20TYR OH 315 4.112 4.199 4.820 + 20TYR HH 316 4.026 4.238 4.786 + 20TYR C 317 3.921 3.596 4.943 + 20TYR O 318 3.827 3.549 4.879 + 21ARG N 319 3.907 3.676 5.047 + 21ARG H 320 3.989 3.710 5.093 + 21ARG CA 321 3.775 3.717 5.099 + 21ARG HA 322 3.795 3.767 5.183 + 21ARG CB 323 3.699 3.819 5.012 + 21ARG HB1 324 3.706 3.789 4.917 + 21ARG HB2 325 3.603 3.818 5.040 + 21ARG CG 326 3.749 3.961 5.021 + 21ARG HG1 327 3.849 3.960 5.017 + 21ARG HG2 328 3.713 4.011 4.941 + 21ARG CD 329 3.709 4.037 5.144 + 21ARG HD1 330 3.645 4.111 5.121 + 21ARG HD2 331 3.667 3.977 5.211 + 21ARG NE 332 3.830 4.094 5.199 + 21ARG HE 333 3.852 4.053 5.288 + 21ARG CZ 334 3.920 4.185 5.165 + 21ARG NH1 335 4.048 4.148 5.152 + 21ARG HH11 336 4.074 4.052 5.168 + 21ARG HH12 337 4.118 4.215 5.126 + 21ARG NH2 338 3.892 4.306 5.116 + 21ARG HH21 339 3.797 4.334 5.104 + 21ARG HH22 340 3.966 4.368 5.093 + 21ARG C 341 3.694 3.593 5.129 + 21ARG O 342 3.571 3.595 5.128 + 22GLY N 343 3.767 3.487 5.167 + 22GLY H 344 3.866 3.492 5.159 + 22GLY CA 345 3.708 3.364 5.219 + 22GLY HA1 346 3.775 3.323 5.282 + 22GLY HA2 347 3.626 3.389 5.269 + 22GLY C 348 3.673 3.264 5.111 + 22GLY O 349 3.606 3.164 5.145 + 23TYR N 350 3.719 3.285 4.989 + 23TYR H 351 3.777 3.365 4.971 + 23TYR CA 352 3.687 3.194 4.878 + 23TYR HA 353 3.618 3.132 4.917 + 23TYR CB 354 3.633 3.273 4.758 + 23TYR HB1 355 3.698 3.345 4.737 + 23TYR HB2 356 3.625 3.211 4.680 + 23TYR CG 357 3.498 3.336 4.780 + 23TYR CD1 358 3.383 3.258 4.781 + 23TYR HD1 359 3.389 3.160 4.761 + 23TYR CD2 360 3.488 3.472 4.813 + 23TYR HD2 361 3.570 3.528 4.817 + 23TYR CE1 362 3.258 3.314 4.809 + 23TYR HE1 363 3.176 3.257 4.809 + 23TYR CE2 364 3.363 3.529 4.840 + 23TYR HE2 365 3.356 3.627 4.860 + 23TYR CZ 366 3.250 3.450 4.837 + 23TYR OH 367 3.127 3.506 4.858 + 23TYR HH 368 3.137 3.603 4.877 + 23TYR C 369 3.810 3.115 4.830 + 23TYR O 370 3.902 3.181 4.781 + 24SER N 371 3.801 2.984 4.848 + 24SER H 372 3.718 2.945 4.889 + 24SER CA 373 3.912 2.897 4.808 + 24SER HA 374 3.993 2.933 4.854 + 24SER CB 375 3.890 2.755 4.858 + 24SER HB1 376 3.969 2.698 4.836 + 24SER HB2 377 3.875 2.755 4.957 + 24SER OG 378 3.778 2.696 4.798 + 24SER HG 379 3.767 2.603 4.833 + 24SER C 380 3.934 2.900 4.656 + 24SER O 381 3.842 2.931 4.581 + 25LEU N 382 4.057 2.865 4.621 + 25LEU H 383 4.121 2.833 4.691 + 25LEU CA 384 4.102 2.871 4.481 + 25LEU HA 385 4.106 2.967 4.454 + 25LEU CB 386 4.239 2.803 4.475 + 25LEU HB1 387 4.301 2.848 4.539 + 25LEU HB2 388 4.229 2.707 4.501 + 25LEU CG 389 4.299 2.810 4.336 + 25LEU HG 390 4.240 2.764 4.269 + 25LEU CD1 391 4.315 2.955 4.296 + 25LEU HD11 392 4.355 2.960 4.204 + 25LEU HD12 393 4.226 2.999 4.296 + 25LEU HD13 394 4.376 3.001 4.361 + 25LEU CD2 395 4.438 2.743 4.342 + 25LEU HD21 396 4.480 2.746 4.252 + 25LEU HD22 397 4.495 2.792 4.408 + 25LEU HD23 398 4.428 2.648 4.371 + 25LEU C 399 4.001 2.806 4.385 + 25LEU O 400 3.985 2.854 4.273 + 26GLY N 401 3.948 2.690 4.425 + 26GLY H 402 3.975 2.652 4.513 + 26GLY CA 403 3.852 2.618 4.343 + 26GLY HA1 404 3.902 2.584 4.263 + 26GLY HA2 405 3.819 2.541 4.397 + 26GLY C 406 3.732 2.700 4.295 + 26GLY O 407 3.687 2.687 4.179 + 27ASN N 408 3.688 2.790 4.383 + 27ASN H 409 3.731 2.793 4.473 + 27ASN CA 410 3.581 2.885 4.353 + 27ASN HA 411 3.500 2.829 4.335 + 27ASN CB 412 3.546 2.975 4.472 + 27ASN HB1 413 3.630 3.008 4.516 + 27ASN HB2 414 3.492 3.053 4.442 + 27ASN CG 415 3.466 2.889 4.572 + 27ASN OD1 416 3.349 2.855 4.549 + 27ASN ND2 417 3.533 2.867 4.684 + 27ASN HD21 418 3.624 2.905 4.696 + 27ASN HD22 419 3.492 2.813 4.757 + 27ASN C 420 3.614 2.963 4.227 + 27ASN O 421 3.530 2.983 4.139 + 28TRP N 422 3.732 3.021 4.225 + 28TRP H 423 3.794 3.004 4.302 + 28TRP CA 424 3.781 3.109 4.118 + 28TRP HA 425 3.714 3.181 4.099 + 28TRP CB 426 3.908 3.176 4.169 + 28TRP HB1 427 3.976 3.105 4.190 + 28TRP HB2 428 3.944 3.236 4.097 + 28TRP CG 429 3.892 3.260 4.292 + 28TRP CD1 430 3.916 3.224 4.422 + 28TRP HD1 431 3.947 3.134 4.452 + 28TRP CD2 432 3.830 3.390 4.296 + 28TRP NE1 433 3.890 3.331 4.503 + 28TRP HE1 434 3.912 3.335 4.601 + 28TRP CE2 435 3.832 3.430 4.431 + 28TRP CE3 436 3.787 3.479 4.197 + 28TRP HE3 437 3.793 3.454 4.100 + 28TRP CZ2 438 3.789 3.556 4.471 + 28TRP HZ2 439 3.793 3.586 4.566 + 28TRP CZ3 440 3.738 3.602 4.235 + 28TRP HZ3 441 3.700 3.665 4.167 + 28TRP CH2 442 3.741 3.639 4.369 + 28TRP HH2 443 3.707 3.729 4.395 + 28TRP C 444 3.792 3.036 3.985 + 28TRP O 445 3.772 3.094 3.876 + 29VAL N 446 3.855 2.916 3.993 + 29VAL H 447 3.891 2.884 4.081 + 29VAL CA 448 3.871 2.833 3.872 + 29VAL HA 449 3.915 2.891 3.803 + 29VAL CB 450 3.963 2.711 3.903 + 29VAL HB 451 3.926 2.654 3.976 + 29VAL CG1 452 3.976 2.622 3.781 + 29VAL HG11 453 4.035 2.544 3.802 + 29VAL HG12 454 3.886 2.588 3.754 + 29VAL HG13 455 4.016 2.674 3.705 + 29VAL CG2 456 4.099 2.767 3.944 + 29VAL HG21 457 4.161 2.691 3.965 + 29VAL HG22 458 4.137 2.821 3.869 + 29VAL HG23 459 4.088 2.825 4.025 + 29VAL C 460 3.736 2.796 3.810 + 29VAL O 461 3.715 2.812 3.690 + 30CYS N 462 3.648 2.753 3.897 + 30CYS H 463 3.678 2.742 3.992 + 30CYS CA 464 3.510 2.719 3.866 + 30CYS HA 465 3.518 2.642 3.803 + 30CYS CB 466 3.432 2.667 3.984 + 30CYS HB1 467 3.492 2.598 4.025 + 30CYS HB2 468 3.425 2.745 4.046 + 30CYS SG 469 3.270 2.600 3.936 + 30CYS C 470 3.437 2.834 3.797 + 30CYS O 471 3.387 2.814 3.684 + 31ALA N 472 3.451 2.953 3.854 + 31ALA H 473 3.504 2.960 3.939 + 31ALA CA 474 3.393 3.075 3.798 + 31ALA HA 475 3.294 3.059 3.795 + 31ALA CB 476 3.415 3.195 3.887 + 31ALA HB1 477 3.373 3.276 3.845 + 31ALA HB2 478 3.372 3.179 3.976 + 31ALA HB3 479 3.513 3.211 3.899 + 31ALA C 480 3.447 3.097 3.655 + 31ALA O 481 3.365 3.131 3.567 + 32ALA N 482 3.579 3.097 3.638 + 32ALA H 483 3.637 3.084 3.719 + 32ALA CA 484 3.644 3.116 3.509 + 32ALA HA 485 3.618 3.207 3.477 + 32ALA CB 486 3.796 3.110 3.527 + 32ALA HB1 487 3.841 3.122 3.439 + 32ALA HB2 488 3.825 3.182 3.590 + 32ALA HB3 489 3.822 3.021 3.565 + 32ALA C 490 3.592 3.016 3.405 + 32ALA O 491 3.575 3.048 3.288 + 33LYS N 492 3.571 2.892 3.448 + 33LYS H 493 3.589 2.872 3.544 + 33LYS CA 494 3.524 2.784 3.363 + 33LYS HA 495 3.595 2.778 3.293 + 33LYS CB 496 3.520 2.648 3.432 + 33LYS HB1 497 3.613 2.626 3.460 + 33LYS HB2 498 3.462 2.657 3.513 + 33LYS CG 499 3.468 2.532 3.348 + 33LYS HG1 500 3.468 2.450 3.406 + 33LYS HG2 501 3.374 2.553 3.321 + 33LYS CD 502 3.548 2.502 3.222 + 33LYS HD1 503 3.566 2.587 3.173 + 33LYS HD2 504 3.634 2.458 3.247 + 33LYS CE 505 3.467 2.408 3.134 + 33LYS HE1 506 3.439 2.329 3.188 + 33LYS HE2 507 3.385 2.457 3.102 + 33LYS NZ 508 3.540 2.360 3.015 + 33LYS HZ1 509 3.481 2.299 2.961 + 33LYS HZ2 510 3.567 2.438 2.958 + 33LYS HZ3 511 3.622 2.310 3.044 + 33LYS C 512 3.388 2.818 3.301 + 33LYS O 513 3.379 2.813 3.178 + 34PHE N 514 3.295 2.857 3.385 + 34PHE H 515 3.320 2.875 3.481 + 34PHE CA 516 3.155 2.874 3.342 + 34PHE HA 517 3.136 2.814 3.265 + 34PHE CB 518 3.061 2.829 3.454 + 34PHE HB1 519 3.089 2.871 3.540 + 34PHE HB2 520 2.967 2.858 3.432 + 34PHE CG 521 3.062 2.679 3.470 + 34PHE CD1 522 3.019 2.597 3.366 + 34PHE HD1 523 2.976 2.637 3.285 + 34PHE CD2 524 3.125 2.625 3.582 + 34PHE HD2 525 3.158 2.685 3.655 + 34PHE CE1 526 3.035 2.458 3.376 + 34PHE HE1 527 3.008 2.399 3.300 + 34PHE CE2 528 3.142 2.486 3.593 + 34PHE HE2 529 3.191 2.448 3.671 + 34PHE CZ 530 3.090 2.403 3.493 + 34PHE HZ 531 3.092 2.303 3.506 + 34PHE C 532 3.133 3.013 3.283 + 34PHE O 533 3.048 3.031 3.191 + 35GLU N 534 3.223 3.103 3.322 + 35GLU H 535 3.295 3.079 3.387 + 35GLU CA 536 3.216 3.241 3.267 + 35GLU HA 537 3.116 3.252 3.267 + 35GLU CB 538 3.268 3.351 3.356 + 35GLU HB1 539 3.362 3.327 3.380 + 35GLU HB2 540 3.267 3.435 3.302 + 35GLU CG 541 3.197 3.383 3.486 + 35GLU HG1 542 3.188 3.297 3.536 + 35GLU HG2 543 3.257 3.445 3.537 + 35GLU CD 544 3.061 3.447 3.481 + 35GLU OE1 545 3.039 3.498 3.369 + 35GLU OE2 546 2.993 3.465 3.580 + 35GLU C 547 3.264 3.256 3.125 + 35GLU O 548 3.199 3.313 3.036 + 36SER N 549 3.385 3.210 3.100 + 36SER H 550 3.429 3.160 3.174 + 36SER CA 551 3.461 3.224 2.977 + 36SER HA 552 3.390 3.260 2.917 + 36SER CB 553 3.581 3.315 3.002 + 36SER HB1 554 3.630 3.332 2.916 + 36SER HB2 555 3.552 3.402 3.041 + 36SER OG 556 3.673 3.257 3.092 + 36SER HG 557 3.750 3.319 3.106 + 36SER C 558 3.512 3.096 2.910 + 36SER O 559 3.573 3.108 2.803 + 37ASN N 560 3.494 2.984 2.974 + 37ASN H 561 3.431 2.984 3.052 + 37ASN CA 562 3.561 2.859 2.937 + 37ASN HA 563 3.542 2.791 3.009 + 37ASN CB 564 3.501 2.811 2.805 + 37ASN HB1 565 3.404 2.836 2.803 + 37ASN HB2 566 3.549 2.856 2.730 + 37ASN CG 567 3.514 2.660 2.789 + 37ASN OD1 568 3.562 2.589 2.878 + 37ASN ND2 569 3.485 2.613 2.668 + 37ASN HD21 570 3.457 2.675 2.595 + 37ASN HD22 571 3.491 2.514 2.650 + 37ASN C 572 3.713 2.871 2.937 + 37ASN O 573 3.779 2.825 2.842 + 38PHE N 574 3.767 2.950 3.029 + 38PHE H 575 3.707 2.996 3.094 + 38PHE CA 576 3.911 2.973 3.039 + 38PHE HA 577 3.916 3.031 3.121 + 38PHE CB 578 3.989 2.844 3.062 + 38PHE HB1 579 3.980 2.787 2.981 + 38PHE HB2 580 4.086 2.868 3.075 + 38PHE CG 581 3.947 2.763 3.181 + 38PHE CD1 582 3.908 2.819 3.301 + 38PHE HD1 583 3.904 2.919 3.309 + 38PHE CD2 584 3.949 2.622 3.168 + 38PHE HD2 585 3.976 2.580 3.082 + 38PHE CE1 586 3.875 2.743 3.411 + 38PHE HE1 587 3.846 2.787 3.496 + 38PHE CE2 588 3.912 2.543 3.278 + 38PHE HE2 589 3.906 2.444 3.268 + 38PHE CZ 590 3.882 2.603 3.402 + 38PHE HZ 591 3.865 2.546 3.483 + 38PHE C 592 3.970 3.052 2.922 + 38PHE O 593 4.090 3.041 2.897 + 39ASN N 594 3.892 3.141 2.864 + 39ASN H 595 3.800 3.156 2.901 + 39ASN CA 596 3.932 3.219 2.747 + 39ASN HA 597 4.022 3.187 2.717 + 39ASN CB 598 3.839 3.192 2.630 + 39ASN HB1 599 3.824 3.093 2.625 + 39ASN HB2 600 3.751 3.237 2.649 + 39ASN CG 601 3.886 3.239 2.495 + 39ASN OD1 602 3.956 3.337 2.471 + 39ASN ND2 603 3.856 3.148 2.402 + 39ASN HD21 604 3.809 3.064 2.427 + 39ASN HD22 605 3.881 3.165 2.306 + 39ASN C 606 3.952 3.365 2.785 + 39ASN O 607 3.852 3.427 2.825 + 40THR N 608 4.075 3.411 2.774 + 40THR H 609 4.146 3.348 2.746 + 40THR CA 610 4.112 3.549 2.801 + 40THR HA 611 4.064 3.560 2.888 + 40THR CB 612 4.266 3.572 2.825 + 40THR HB 613 4.283 3.658 2.873 + 40THR OG1 614 4.325 3.578 2.689 + 40THR HG1 615 4.424 3.592 2.696 + 40THR CG2 616 4.339 3.474 2.918 + 40THR HG21 617 4.436 3.499 2.924 + 40THR HG22 618 4.298 3.477 3.009 + 40THR HG23 619 4.332 3.381 2.881 + 40THR C 620 4.048 3.651 2.708 + 40THR O 621 4.030 3.767 2.746 + 41GLN N 622 3.998 3.605 2.596 + 41GLN H 623 3.991 3.506 2.585 + 41GLN CA 624 3.950 3.691 2.486 + 41GLN HA 625 3.989 3.781 2.508 + 41GLN CB 626 4.003 3.644 2.350 + 41GLN HB1 627 3.981 3.547 2.339 + 41GLN HB2 628 3.958 3.696 2.278 + 41GLN CG 629 4.153 3.662 2.339 + 41GLN HG1 630 4.193 3.676 2.430 + 41GLN HG2 631 4.195 3.583 2.295 + 41GLN CD 632 4.174 3.786 2.254 + 41GLN OE1 633 4.134 3.793 2.138 + 41GLN NE2 634 4.226 3.885 2.325 + 41GLN HE21 635 4.245 3.872 2.422 + 41GLN HE22 636 4.245 3.973 2.281 + 41GLN C 637 3.797 3.700 2.480 + 41GLN O 638 3.748 3.764 2.383 + 42ALA N 639 3.731 3.626 2.566 + 42ALA H 640 3.781 3.574 2.635 + 42ALA CA 641 3.584 3.620 2.561 + 42ALA HA 642 3.559 3.588 2.469 + 42ALA CB 643 3.533 3.522 2.667 + 42ALA HB1 644 3.434 3.518 2.664 + 42ALA HB2 645 3.571 3.431 2.650 + 42ALA HB3 646 3.563 3.554 2.758 + 42ALA C 647 3.524 3.759 2.586 + 42ALA O 648 3.562 3.831 2.679 + 43THR N 649 3.426 3.791 2.503 + 43THR H 650 3.408 3.731 2.425 + 43THR CA 651 3.342 3.911 2.519 + 43THR HA 652 3.361 3.936 2.615 + 43THR CB 653 3.379 4.035 2.430 + 43THR HB 654 3.324 4.115 2.450 + 43THR OG1 655 3.353 3.994 2.291 + 43THR HG1 656 3.376 4.070 2.230 + 43THR CG2 657 3.523 4.083 2.449 + 43THR HG21 658 3.540 4.162 2.389 + 43THR HG22 659 3.536 4.110 2.544 + 43THR HG23 660 3.586 4.010 2.426 + 43THR C 661 3.196 3.873 2.496 + 43THR O 662 3.170 3.789 2.408 + 44ASN N 663 3.107 3.936 2.570 + 44ASN H 664 3.139 4.003 2.638 + 44ASN CA 665 2.962 3.912 2.556 + 44ASN HA 666 2.946 3.872 2.466 + 44ASN CB 667 2.914 3.810 2.659 + 44ASN HB1 668 2.956 3.722 2.640 + 44ASN HB2 669 2.940 3.841 2.750 + 44ASN CG 670 2.763 3.794 2.655 + 44ASN OD1 671 2.711 3.734 2.559 + 44ASN ND2 672 2.689 3.855 2.748 + 44ASN HD21 673 2.733 3.910 2.819 + 44ASN HD22 674 2.589 3.845 2.747 + 44ASN C 675 2.888 4.046 2.571 + 44ASN O 676 2.915 4.122 2.664 + 45ARG N 677 2.804 4.074 2.475 + 45ARG H 678 2.790 4.005 2.403 + 45ARG CA 679 2.728 4.198 2.465 + 45ARG HA 680 2.782 4.268 2.513 + 45ARG CB 681 2.712 4.246 2.321 + 45ARG HB1 682 2.798 4.288 2.290 + 45ARG HB2 683 2.691 4.167 2.262 + 45ARG CG 684 2.599 4.348 2.311 + 45ARG HG1 685 2.575 4.364 2.216 + 45ARG HG2 686 2.519 4.315 2.360 + 45ARG CD 687 2.648 4.475 2.374 + 45ARG HD1 688 2.572 4.535 2.399 + 45ARG HD2 689 2.704 4.457 2.455 + 45ARG NE 690 2.729 4.538 2.269 + 45ARG HE 691 2.829 4.542 2.274 + 45ARG CZ 692 2.660 4.589 2.165 + 45ARG NH1 693 2.527 4.595 2.157 + 45ARG HH11 694 2.471 4.560 2.232 + 45ARG HH12 695 2.483 4.635 2.076 + 45ARG NH2 696 2.735 4.632 2.064 + 45ARG HH21 697 2.835 4.624 2.069 + 45ARG HH22 698 2.692 4.671 1.983 + 45ARG C 699 2.594 4.178 2.534 + 45ARG O 700 2.538 4.068 2.524 + 46ASN N 701 2.553 4.279 2.612 + 46ASN H 702 2.608 4.362 2.617 + 46ASN CA 703 2.428 4.269 2.689 + 46ASN HA 704 2.393 4.177 2.675 + 46ASN CB 705 2.456 4.285 2.837 + 46ASN HB1 706 2.493 4.377 2.852 + 46ASN HB2 707 2.368 4.276 2.886 + 46ASN CG 708 2.552 4.186 2.899 + 46ASN OD1 709 2.664 4.228 2.932 + 46ASN ND2 710 2.510 4.060 2.907 + 46ASN HD21 711 2.420 4.035 2.873 + 46ASN HD22 712 2.570 3.990 2.947 + 46ASN C 713 2.324 4.368 2.636 + 46ASN O 714 2.360 4.472 2.579 + 47THR N 715 2.201 4.345 2.678 + 47THR H 716 2.186 4.267 2.739 + 47THR CA 717 2.085 4.427 2.642 + 47THR HA 718 2.092 4.428 2.543 + 47THR CB 719 1.948 4.364 2.688 + 47THR HB 720 1.867 4.407 2.649 + 47THR OG1 721 1.949 4.382 2.833 + 47THR HG1 722 1.865 4.344 2.871 + 47THR CG2 723 1.931 4.217 2.648 + 47THR HG21 724 1.842 4.184 2.680 + 47THR HG22 725 1.936 4.209 2.549 + 47THR HG23 726 2.004 4.163 2.690 + 47THR C 727 2.098 4.573 2.686 + 47THR O 728 2.058 4.659 2.606 + 48ASP N 729 2.161 4.600 2.799 + 48ASP H 730 2.193 4.522 2.853 + 48ASP CA 731 2.186 4.734 2.850 + 48ASP HA 732 2.102 4.778 2.820 + 48ASP CB 733 2.200 4.735 3.003 + 48ASP HB1 734 2.192 4.830 3.035 + 48ASP HB2 735 2.127 4.680 3.043 + 48ASP CG 736 2.335 4.679 3.050 + 48ASP OD1 737 2.408 4.622 2.968 + 48ASP OD2 738 2.373 4.706 3.166 + 48ASP C 739 2.299 4.813 2.785 + 48ASP O 740 2.323 4.924 2.836 + 49GLY N 741 2.363 4.764 2.681 + 49GLY H 742 2.335 4.674 2.646 + 49GLY CA 743 2.472 4.832 2.612 + 49GLY HA1 744 2.463 4.812 2.515 + 49GLY HA2 745 2.459 4.930 2.628 + 49GLY C 746 2.613 4.794 2.657 + 49GLY O 747 2.715 4.831 2.598 + 50SER N 748 2.615 4.728 2.774 + 50SER H 749 2.529 4.708 2.819 + 50SER CA 750 2.742 4.685 2.839 + 50SER HA 751 2.808 4.757 2.825 + 50SER CB 752 2.725 4.671 2.989 + 50SER HB1 753 2.814 4.663 3.033 + 50SER HB2 754 2.676 4.750 3.026 + 50SER OG 755 2.651 4.555 3.021 + 50SER HG 756 2.641 4.548 3.120 + 50SER C 757 2.796 4.558 2.773 + 50SER O 758 2.725 4.488 2.697 + 51THR N 759 2.925 4.539 2.794 + 51THR H 760 2.977 4.608 2.843 + 51THR CA 761 2.995 4.418 2.747 + 51THR HA 762 2.927 4.351 2.716 + 51THR CB 763 3.088 4.453 2.625 + 51THR HB 764 3.160 4.519 2.648 + 51THR OG1 765 3.008 4.520 2.526 + 51THR HG1 766 3.065 4.543 2.447 + 51THR CG2 767 3.167 4.332 2.572 + 51THR HG21 768 3.224 4.360 2.495 + 51THR HG22 769 3.224 4.295 2.645 + 51THR HG23 770 3.102 4.262 2.541 + 51THR C 771 3.070 4.359 2.867 + 51THR O 772 3.114 4.433 2.955 + 52ASP N 773 3.069 4.227 2.874 + 52ASP H 774 3.010 4.176 2.812 + 52ASP CA 775 3.151 4.152 2.971 + 52ASP HA 776 3.168 4.210 3.050 + 52ASP CB 777 3.075 4.027 3.012 + 52ASP HB1 778 3.063 3.968 2.932 + 52ASP HB2 779 3.127 3.978 3.082 + 52ASP CG 780 2.938 4.061 3.067 + 52ASP OD1 781 2.920 4.155 3.143 + 52ASP OD2 782 2.850 3.976 3.045 + 52ASP C 783 3.282 4.111 2.904 + 52ASP O 784 3.283 4.069 2.786 + 53TYR N 785 3.390 4.135 2.976 + 53TYR H 786 3.379 4.164 3.072 + 53TYR CA 787 3.526 4.122 2.922 + 53TYR HA 788 3.508 4.087 2.830 + 53TYR CB 789 3.597 4.259 2.918 + 53TYR HB1 790 3.591 4.301 3.009 + 53TYR HB2 791 3.693 4.244 2.895 + 53TYR CG 792 3.542 4.358 2.818 + 53TYR CD1 793 3.582 4.362 2.685 + 53TYR HD1 794 3.652 4.298 2.653 + 53TYR CD2 795 3.449 4.453 2.862 + 53TYR HD2 796 3.425 4.456 2.959 + 53TYR CE1 797 3.527 4.454 2.595 + 53TYR HE1 798 3.554 4.454 2.499 + 53TYR CE2 799 3.389 4.542 2.774 + 53TYR HE2 800 3.315 4.602 2.805 + 53TYR CZ 801 3.434 4.547 2.642 + 53TYR OH 802 3.384 4.642 2.558 + 53TYR HH 803 3.319 4.700 2.607 + 53TYR C 804 3.614 4.021 2.996 + 53TYR O 805 3.627 4.023 3.118 + 54GLY N 806 3.673 3.934 2.918 + 54GLY H 807 3.640 3.928 2.824 + 54GLY CA 808 3.783 3.845 2.955 + 54GLY HA1 809 3.825 3.815 2.869 + 54GLY HA2 810 3.848 3.901 3.006 + 54GLY C 811 3.748 3.722 3.038 + 54GLY O 812 3.632 3.678 3.041 + 55ILE N 813 3.854 3.671 3.099 + 55ILE H 814 3.941 3.720 3.097 + 55ILE CA 815 3.843 3.541 3.168 + 55ILE HA 816 3.803 3.480 3.100 + 55ILE CB 817 3.987 3.496 3.211 + 55ILE HB 818 4.059 3.510 3.143 + 55ILE CG1 819 3.977 3.343 3.235 + 55ILE HG11 820 3.934 3.329 3.325 + 55ILE HG12 821 3.917 3.305 3.164 + 55ILE CG2 822 4.038 3.583 3.328 + 55ILE HG21 823 4.129 3.553 3.355 + 55ILE HG22 824 4.041 3.679 3.300 + 55ILE HG23 825 3.976 3.573 3.406 + 55ILE CD 826 4.108 3.264 3.233 + 55ILE HD1 827 4.089 3.167 3.250 + 55ILE HD2 828 4.152 3.274 3.144 + 55ILE HD3 829 4.169 3.299 3.304 + 55ILE C 830 3.740 3.537 3.280 + 55ILE O 831 3.675 3.432 3.298 + 56LEU N 832 3.720 3.650 3.343 + 56LEU H 833 3.776 3.730 3.321 + 56LEU CA 834 3.615 3.662 3.447 + 56LEU HA 835 3.576 3.571 3.460 + 56LEU CB 836 3.680 3.704 3.579 + 56LEU HB1 837 3.737 3.785 3.562 + 56LEU HB2 838 3.606 3.729 3.643 + 56LEU CG 839 3.767 3.597 3.647 + 56LEU HG 840 3.839 3.561 3.587 + 56LEU CD1 841 3.831 3.662 3.768 + 56LEU HD11 842 3.889 3.595 3.815 + 56LEU HD12 843 3.887 3.739 3.739 + 56LEU HD13 844 3.760 3.693 3.830 + 56LEU CD2 845 3.679 3.480 3.686 + 56LEU HD21 846 3.735 3.409 3.730 + 56LEU HD22 847 3.609 3.511 3.750 + 56LEU HD23 848 3.635 3.442 3.605 + 56LEU C 849 3.496 3.746 3.401 + 56LEU O 850 3.414 3.773 3.490 + 57GLN N 851 3.484 3.772 3.272 + 57GLN H 852 3.558 3.746 3.210 + 57GLN CA 853 3.365 3.840 3.220 + 57GLN HA 854 3.388 3.877 3.130 + 57GLN CB 855 3.250 3.738 3.212 + 57GLN HB1 856 3.246 3.687 3.298 + 57GLN HB2 857 3.164 3.787 3.198 + 57GLN CG 858 3.271 3.641 3.097 + 57GLN HG1 859 3.361 3.598 3.108 + 57GLN HG2 860 3.200 3.571 3.101 + 57GLN CD 861 3.266 3.706 2.960 + 57GLN OE1 862 3.155 3.722 2.908 + 57GLN NE2 863 3.379 3.742 2.902 + 57GLN HE21 864 3.467 3.727 2.948 + 57GLN HE22 865 3.377 3.785 2.812 + 57GLN C 866 3.326 3.956 3.311 + 57GLN O 867 3.210 3.965 3.358 + 58ILE N 868 3.414 4.053 3.324 + 58ILE H 869 3.503 4.043 3.278 + 58ILE CA 870 3.391 4.174 3.402 + 58ILE HA 871 3.331 4.148 3.478 + 58ILE CB 872 3.528 4.228 3.454 + 58ILE HB 873 3.598 4.230 3.382 + 58ILE CG1 874 3.573 4.134 3.569 + 58ILE HG11 875 3.518 4.153 3.650 + 58ILE HG12 876 3.560 4.039 3.540 + 58ILE CG2 877 3.516 4.376 3.498 + 58ILE HG21 878 3.605 4.408 3.530 + 58ILE HG22 879 3.486 4.431 3.420 + 58ILE HG23 880 3.449 4.383 3.571 + 58ILE CD 881 3.723 4.157 3.603 + 58ILE HD1 882 3.750 4.096 3.677 + 58ILE HD2 883 3.779 4.139 3.522 + 58ILE HD3 884 3.736 4.252 3.632 + 58ILE C 885 3.318 4.278 3.317 + 58ILE O 886 3.353 4.303 3.200 + 59ASN N 887 3.213 4.329 3.377 + 59ASN H 888 3.199 4.310 3.474 + 59ASN CA 889 3.113 4.413 3.308 + 59ASN HA 890 3.108 4.381 3.213 + 59ASN CB 891 2.978 4.393 3.379 + 59ASN HB1 892 2.959 4.295 3.383 + 59ASN HB2 893 2.985 4.430 3.471 + 59ASN CG 894 2.863 4.461 3.308 + 59ASN OD1 895 2.844 4.579 3.343 + 59ASN ND2 896 2.814 4.394 3.206 + 59ASN HD21 897 2.852 4.306 3.180 + 59ASN HD22 898 2.737 4.432 3.154 + 59ASN C 899 3.153 4.559 3.294 + 59ASN O 900 3.190 4.623 3.393 + 60SER N 901 3.125 4.610 3.173 + 60SER H 902 3.083 4.552 3.103 + 60SER CA 903 3.155 4.753 3.142 + 60SER HA 904 3.244 4.762 3.187 + 60SER CB 905 3.162 4.776 2.992 + 60SER HB1 906 3.195 4.869 2.974 + 60SER HB2 907 3.225 4.710 2.951 + 60SER OG 908 3.041 4.763 2.923 + 60SER HG 909 3.057 4.780 2.825 + 60SER C 910 3.067 4.861 3.203 + 60SER O 911 3.103 4.980 3.190 + 61ARG N 912 2.951 4.828 3.253 + 61ARG H 913 2.918 4.734 3.244 + 61ARG CA 914 2.867 4.927 3.324 + 61ARG HA 915 2.867 5.005 3.261 + 61ARG CB 916 2.725 4.882 3.342 + 61ARG HB1 917 2.695 4.835 3.258 + 61ARG HB2 918 2.722 4.817 3.418 + 61ARG CG 919 2.630 4.997 3.371 + 61ARG HG1 920 2.665 5.056 3.443 + 61ARG HG2 921 2.612 5.051 3.289 + 61ARG CD 922 2.504 4.928 3.417 + 61ARG HD1 923 2.464 4.875 3.341 + 61ARG HD2 924 2.525 4.866 3.493 + 61ARG NE 925 2.408 5.027 3.461 + 61ARG HE 926 2.439 5.117 3.494 + 61ARG CZ 927 2.277 4.997 3.456 + 61ARG NH1 928 2.242 4.888 3.389 + 61ARG HH11 929 2.312 4.832 3.344 + 61ARG HH12 930 2.146 4.862 3.383 + 61ARG NH2 931 2.191 5.087 3.502 + 61ARG HH21 932 2.223 5.174 3.539 + 61ARG HH22 933 2.092 5.067 3.500 + 61ARG C 934 2.926 4.973 3.456 + 61ARG O 935 2.926 5.095 3.479 + 62TRP N 936 2.975 4.882 3.540 + 62TRP H 937 2.975 4.786 3.512 + 62TRP CA 938 3.030 4.918 3.670 + 62TRP HA 939 2.993 5.011 3.680 + 62TRP CB 940 2.981 4.823 3.780 + 62TRP HB1 941 3.028 4.735 3.770 + 62TRP HB2 942 3.003 4.862 3.870 + 62TRP CG 943 2.834 4.798 3.777 + 62TRP CD1 944 2.770 4.687 3.731 + 62TRP HD1 945 2.815 4.602 3.704 + 62TRP CD2 946 2.731 4.892 3.810 + 62TRP NE1 947 2.634 4.708 3.728 + 62TRP HE1 948 2.566 4.642 3.695 + 62TRP CE2 949 2.607 4.832 3.777 + 62TRP CE3 950 2.731 5.020 3.864 + 62TRP HE3 951 2.817 5.066 3.886 + 62TRP CZ2 952 2.485 4.895 3.798 + 62TRP HZ2 953 2.399 4.849 3.777 + 62TRP CZ3 954 2.610 5.083 3.886 + 62TRP HZ3 955 2.608 5.173 3.929 + 62TRP CH2 956 2.489 5.023 3.848 + 62TRP HH2 957 2.403 5.074 3.859 + 62TRP C 958 3.183 4.926 3.677 + 62TRP O 959 3.230 5.002 3.764 + 63TRP N 960 3.252 4.835 3.609 + 63TRP H 961 3.207 4.788 3.533 + 63TRP CA 962 3.389 4.802 3.639 + 63TRP HA 963 3.391 4.868 3.714 + 63TRP CB 964 3.405 4.654 3.678 + 63TRP HB1 965 3.399 4.598 3.596 + 63TRP HB2 966 3.494 4.641 3.721 + 63TRP CG 967 3.302 4.605 3.774 + 63TRP CD1 968 3.194 4.524 3.745 + 63TRP HD1 969 3.171 4.490 3.653 + 63TRP CD2 970 3.290 4.635 3.912 + 63TRP NE1 971 3.122 4.496 3.857 + 63TRP HE1 972 3.045 4.434 3.863 + 63TRP CE2 973 3.174 4.569 3.960 + 63TRP CE3 974 3.367 4.710 3.999 + 63TRP HE3 975 3.450 4.756 3.967 + 63TRP CZ2 976 3.137 4.575 4.095 + 63TRP HZ2 977 3.057 4.526 4.129 + 63TRP CZ3 978 3.328 4.721 4.132 + 63TRP HZ3 979 3.381 4.778 4.195 + 63TRP CH2 980 3.216 4.653 4.179 + 63TRP HH2 981 3.191 4.661 4.275 + 63TRP C 982 3.507 4.854 3.562 + 63TRP O 983 3.612 4.880 3.624 + 64CYS N 984 3.494 4.853 3.432 + 64CYS H 985 3.410 4.815 3.393 + 64CYS CA 986 3.596 4.905 3.340 + 64CYS HA 987 3.664 4.956 3.393 + 64CYS CB 988 3.662 4.788 3.268 + 64CYS HB1 989 3.734 4.832 3.214 + 64CYS HB2 990 3.703 4.736 3.342 + 64CYS SG 991 3.554 4.685 3.166 + 64CYS C 992 3.530 4.998 3.238 + 64CYS O 993 3.408 4.993 3.220 + 65ASN N 994 3.614 5.079 3.176 + 65ASN H 995 3.711 5.074 3.198 + 65ASN CA 996 3.568 5.175 3.075 + 65ASN HA 997 3.469 5.182 3.089 + 65ASN CB 998 3.636 5.311 3.096 + 65ASN HB1 999 3.611 5.349 3.185 + 65ASN HB2 1000 3.735 5.301 3.091 + 65ASN CG 1001 3.589 5.404 2.985 + 65ASN OD1 1002 3.472 5.418 2.953 + 65ASN ND2 1003 3.689 5.456 2.914 + 65ASN HD21 1004 3.784 5.432 2.937 + 65ASN HD22 1005 3.671 5.518 2.839 + 65ASN C 1006 3.596 5.127 2.933 + 65ASN O 1007 3.711 5.094 2.902 + 66ASP N 1008 3.490 5.110 2.855 + 66ASP H 1009 3.398 5.119 2.894 + 66ASP CA 1010 3.508 5.080 2.712 + 66ASP HA 1011 3.607 5.071 2.700 + 66ASP CB 1012 3.444 4.948 2.678 + 66ASP HB1 1013 3.472 4.923 2.585 + 66ASP HB2 1014 3.477 4.879 2.742 + 66ASP CG 1015 3.293 4.952 2.684 + 66ASP OD1 1016 3.227 5.052 2.713 + 66ASP OD2 1017 3.243 4.839 2.662 + 66ASP C 1018 3.464 5.194 2.621 + 66ASP O 1019 3.470 5.176 2.500 + 67GLY N 1020 3.421 5.303 2.681 + 67GLY H 1021 3.417 5.303 2.781 + 67GLY CA 1022 3.380 5.423 2.609 + 67GLY HA1 1023 3.369 5.494 2.678 + 67GLY HA2 1024 3.455 5.446 2.548 + 67GLY C 1025 3.252 5.417 2.527 + 67GLY O 1026 3.217 5.516 2.461 + 68ARG N 1027 3.180 5.306 2.532 + 68ARG H 1028 3.212 5.230 2.588 + 68ARG CA 1029 3.054 5.293 2.458 + 68ARG HA 1030 3.031 5.387 2.432 + 68ARG CB 1031 3.073 5.207 2.333 + 68ARG HB1 1032 2.986 5.202 2.284 + 68ARG HB2 1033 3.142 5.249 2.274 + 68ARG CG 1034 3.118 5.067 2.372 + 68ARG HG1 1035 3.201 5.073 2.427 + 68ARG HG2 1036 3.046 5.023 2.426 + 68ARG CD 1037 3.146 4.981 2.255 + 68ARG HD1 1038 3.150 5.037 2.172 + 68ARG HD2 1039 3.233 4.933 2.267 + 68ARG NE 1040 3.042 4.882 2.239 + 68ARG HE 1041 3.064 4.793 2.278 + 68ARG CZ 1042 2.922 4.888 2.182 + 68ARG NH1 1043 2.848 4.993 2.152 + 68ARG HH11 1044 2.882 5.085 2.174 + 68ARG HH12 1045 2.759 4.981 2.109 + 68ARG NH2 1046 2.888 4.775 2.117 + 68ARG HH21 1047 2.950 4.697 2.116 + 68ARG HH22 1048 2.799 4.769 2.071 + 68ARG C 1049 2.940 5.238 2.543 + 68ARG O 1050 2.837 5.200 2.488 + 69THR N 1051 2.957 5.252 2.672 + 69THR H 1052 3.040 5.297 2.705 + 69THR CA 1053 2.859 5.203 2.770 + 69THR HA 1054 2.791 5.157 2.712 + 69THR CB 1055 2.919 5.100 2.876 + 69THR HB 1056 2.989 5.137 2.937 + 69THR OG1 1057 2.983 4.995 2.795 + 69THR HG1 1058 3.023 4.927 2.856 + 69THR CG2 1059 2.810 5.048 2.971 + 69THR HG21 1060 2.851 4.984 3.037 + 69THR HG22 1061 2.770 5.125 3.021 + 69THR HG23 1062 2.739 5.001 2.919 + 69THR C 1063 2.797 5.322 2.845 + 69THR O 1064 2.866 5.386 2.924 + 70PRO N 1065 2.667 5.336 2.825 + 70PRO CA 1066 2.593 5.444 2.894 + 70PRO HA 1067 2.634 5.535 2.881 + 70PRO CB 1068 2.454 5.437 2.834 + 70PRO HB1 1069 2.393 5.382 2.891 + 70PRO HB2 1070 2.415 5.528 2.822 + 70PRO CG 1071 2.474 5.371 2.700 + 70PRO HG1 1072 2.390 5.324 2.671 + 70PRO HG2 1073 2.499 5.439 2.631 + 70PRO CD 1074 2.587 5.271 2.721 + 70PRO HD1 1075 2.553 5.183 2.752 + 70PRO HD2 1076 2.641 5.259 2.638 + 70PRO C 1077 2.594 5.414 3.043 + 70PRO O 1078 2.572 5.298 3.078 + 71GLY N 1079 2.614 5.511 3.127 + 71GLY H 1080 2.634 5.601 3.088 + 71GLY CA 1081 2.612 5.500 3.272 + 71GLY HA1 1082 2.604 5.593 3.308 + 71GLY HA2 1083 2.529 5.449 3.295 + 71GLY C 1084 2.731 5.433 3.338 + 71GLY O 1085 2.724 5.388 3.454 + 72SER N 1086 2.840 5.425 3.265 + 72SER H 1087 2.838 5.466 3.174 + 72SER CA 1088 2.964 5.360 3.308 + 72SER HA 1089 2.948 5.263 3.328 + 72SER CB 1090 3.064 5.362 3.193 + 72SER HB1 1091 3.043 5.288 3.129 + 72SER HB2 1092 3.058 5.450 3.146 + 72SER OG 1093 3.200 5.345 3.233 + 72SER HG 1094 3.258 5.348 3.152 + 72SER C 1095 3.012 5.420 3.439 + 72SER O 1096 3.003 5.544 3.454 + 73ARG N 1097 3.063 5.339 3.530 + 73ARG H 1098 3.059 5.241 3.511 + 73ARG CA 1099 3.123 5.382 3.656 + 73ARG HA 1100 3.101 5.479 3.646 + 73ARG CB 1101 3.059 5.317 3.780 + 73ARG HB1 1102 3.059 5.218 3.767 + 73ARG HB2 1103 3.116 5.340 3.859 + 73ARG CG 1104 2.917 5.360 3.811 + 73ARG HG1 1105 2.864 5.369 3.726 + 73ARG HG2 1106 2.873 5.293 3.871 + 73ARG CD 1107 2.919 5.492 3.879 + 73ARG HD1 1108 2.981 5.486 3.958 + 73ARG HD2 1109 2.953 5.560 3.815 + 73ARG NE 1110 2.791 5.539 3.929 + 73ARG HE 1111 2.772 5.532 4.027 + 73ARG CZ 1112 2.696 5.592 3.849 + 73ARG NH1 1113 2.682 5.555 3.721 + 73ARG HH11 1114 2.743 5.487 3.682 + 73ARG HH12 1115 2.611 5.597 3.665 + 73ARG NH2 1116 2.655 5.717 3.882 + 73ARG HH21 1117 2.695 5.763 3.960 + 73ARG HH22 1118 2.585 5.762 3.827 + 73ARG C 1119 3.275 5.368 3.670 + 73ARG O 1120 3.341 5.437 3.752 + 74ASN N 1121 3.333 5.276 3.596 + 74ASN H 1122 3.274 5.223 3.535 + 74ASN CA 1123 3.476 5.245 3.598 + 74ASN HA 1124 3.485 5.155 3.556 + 74ASN CB 1125 3.555 5.341 3.508 + 74ASN HB1 1126 3.505 5.351 3.422 + 74ASN HB2 1127 3.560 5.429 3.554 + 74ASN CG 1128 3.696 5.295 3.476 + 74ASN OD1 1129 3.730 5.179 3.502 + 74ASN ND2 1130 3.782 5.381 3.423 + 74ASN HD21 1131 3.753 5.475 3.405 + 74ASN HD22 1132 3.875 5.352 3.402 + 74ASN C 1133 3.530 5.234 3.740 + 74ASN O 1134 3.624 5.309 3.773 + 75LEU N 1135 3.470 5.148 3.821 + 75LEU H 1136 3.394 5.093 3.787 + 75LEU CA 1137 3.513 5.131 3.960 + 75LEU HA 1138 3.530 5.223 3.995 + 75LEU CB 1139 3.399 5.067 4.040 + 75LEU HB1 1140 3.366 4.987 3.990 + 75LEU HB2 1141 3.435 5.039 4.129 + 75LEU CG 1142 3.280 5.162 4.065 + 75LEU HG 1143 3.260 5.214 3.982 + 75LEU CD1 1144 3.155 5.081 4.101 + 75LEU HD11 1145 3.079 5.144 4.116 + 75LEU HD12 1146 3.133 5.019 4.025 + 75LEU HD13 1147 3.173 5.028 4.184 + 75LEU CD2 1148 3.314 5.259 4.178 + 75LEU HD21 1149 3.236 5.320 4.194 + 75LEU HD22 1150 3.333 5.207 4.261 + 75LEU HD23 1151 3.394 5.313 4.153 + 75LEU C 1152 3.650 5.063 3.975 + 75LEU O 1153 3.715 5.082 4.081 + 76CYS N 1154 3.695 4.993 3.873 + 76CYS H 1155 3.639 4.983 3.791 + 76CYS CA 1156 3.828 4.930 3.878 + 76CYS HA 1157 3.839 4.916 3.976 + 76CYS CB 1158 3.838 4.792 3.815 + 76CYS HB1 1159 3.798 4.805 3.724 + 76CYS HB2 1160 3.936 4.777 3.806 + 76CYS SG 1161 3.757 4.658 3.903 + 76CYS C 1162 3.937 5.022 3.826 + 76CYS O 1163 4.055 4.985 3.824 + 77ASN N 1164 3.894 5.130 3.764 + 77ASN H 1165 3.796 5.142 3.756 + 77ASN CA 1166 3.981 5.235 3.707 + 77ASN HA 1167 3.920 5.300 3.662 + 77ASN CB 1168 4.057 5.311 3.815 + 77ASN HB1 1169 3.995 5.329 3.892 + 77ASN HB2 1170 4.134 5.255 3.847 + 77ASN CG 1171 4.111 5.443 3.763 + 77ASN OD1 1172 4.033 5.521 3.707 + 77ASN ND2 1173 4.241 5.463 3.772 + 77ASN HD21 1174 4.300 5.393 3.812 + 77ASN HD22 1175 4.281 5.549 3.738 + 77ASN C 1176 4.069 5.178 3.597 + 77ASN O 1177 4.193 5.195 3.598 + 78ILE N 1178 4.013 5.103 3.505 + 78ILE H 1179 3.914 5.087 3.510 + 78ILE CA 1180 4.088 5.040 3.396 + 78ILE HA 1181 4.172 5.094 3.387 + 78ILE CB 1182 4.116 4.888 3.429 + 78ILE HB 1183 4.142 4.837 3.346 + 78ILE CG1 1184 3.986 4.826 3.482 + 78ILE HG11 1185 3.962 4.874 3.566 + 78ILE HG12 1186 3.915 4.841 3.413 + 78ILE CG2 1187 4.242 4.862 3.515 + 78ILE HG21 1188 4.252 4.764 3.531 + 78ILE HG22 1189 4.322 4.897 3.467 + 78ILE HG23 1190 4.232 4.910 3.602 + 78ILE CD 1191 3.992 4.674 3.512 + 78ILE HD1 1192 3.903 4.644 3.546 + 78ILE HD2 1193 4.014 4.624 3.429 + 78ILE HD3 1194 4.062 4.656 3.582 + 78ILE C 1195 4.008 5.047 3.266 + 78ILE O 1196 3.884 5.031 3.270 + 79PRO N 1197 4.081 5.041 3.156 + 79PRO CA 1198 4.017 5.025 3.025 + 79PRO HA 1199 3.939 5.085 3.009 + 79PRO CB 1200 4.124 5.059 2.923 + 79PRO HB1 1201 4.128 4.988 2.852 + 79PRO HB2 1202 4.105 5.147 2.880 + 79PRO CG 1203 4.253 5.065 2.996 + 79PRO HG1 1204 4.309 4.986 2.971 + 79PRO HG2 1205 4.302 5.149 2.971 + 79PRO CD 1206 4.226 5.064 3.146 + 79PRO HD1 1207 4.275 4.991 3.191 + 79PRO HD2 1208 4.250 5.152 3.187 + 79PRO C 1209 3.977 4.877 3.022 + 79PRO O 1210 4.056 4.789 3.067 + 80CYS N 1211 3.861 4.853 2.964 + 80CYS H 1212 3.804 4.929 2.933 + 80CYS CA 1213 3.815 4.714 2.943 + 80CYS HA 1214 3.812 4.682 3.038 + 80CYS CB 1215 3.673 4.696 2.892 + 80CYS HB1 1216 3.676 4.731 2.799 + 80CYS HB2 1217 3.661 4.597 2.890 + 80CYS SG 1218 3.545 4.778 2.991 + 80CYS C 1219 3.913 4.634 2.860 + 80CYS O 1220 3.919 4.510 2.879 + 81SER N 1221 3.975 4.691 2.759 + 81SER H 1222 3.951 4.786 2.739 + 81SER CA 1223 4.076 4.629 2.674 + 81SER HA 1224 4.022 4.560 2.626 + 81SER CB 1225 4.136 4.726 2.572 + 81SER HB1 1226 4.204 4.681 2.514 + 81SER HB2 1227 4.065 4.768 2.514 + 81SER OG 1228 4.201 4.830 2.644 + 81SER HG 1229 4.242 4.895 2.579 + 81SER C 1230 4.189 4.565 2.756 + 81SER O 1231 4.232 4.456 2.711 + 82ALA N 1232 4.221 4.619 2.872 + 82ALA H 1233 4.174 4.702 2.903 + 82ALA CA 1234 4.325 4.558 2.956 + 82ALA HA 1235 4.402 4.542 2.894 + 82ALA CB 1236 4.370 4.655 3.065 + 82ALA HB1 1237 4.441 4.612 3.121 + 82ALA HB2 1238 4.407 4.738 3.023 + 82ALA HB3 1239 4.292 4.679 3.123 + 82ALA C 1240 4.285 4.422 3.013 + 82ALA O 1241 4.368 4.342 3.059 + 83LEU N 1242 4.155 4.396 3.015 + 83LEU H 1243 4.093 4.467 2.981 + 83LEU CA 1244 4.095 4.271 3.063 + 83LEU HA 1245 4.152 4.234 3.136 + 83LEU CB 1246 3.960 4.304 3.124 + 83LEU HB1 1247 3.904 4.344 3.051 + 83LEU HB2 1248 3.919 4.218 3.153 + 83LEU CG 1249 3.949 4.398 3.243 + 83LEU HG 1250 3.991 4.484 3.213 + 83LEU CD1 1251 3.802 4.419 3.281 + 83LEU HD11 1252 3.797 4.481 3.360 + 83LEU HD12 1253 3.752 4.459 3.204 + 83LEU HD13 1254 3.761 4.331 3.306 + 83LEU CD2 1255 4.026 4.349 3.365 + 83LEU HD21 1256 4.015 4.415 3.440 + 83LEU HD22 1257 3.990 4.260 3.393 + 83LEU HD23 1258 4.123 4.340 3.342 + 83LEU C 1259 4.104 4.158 2.962 + 83LEU O 1260 4.065 4.044 2.993 + 84LEU N 1261 4.145 4.189 2.840 + 84LEU H 1262 4.168 4.284 2.821 + 84LEU CA 1263 4.159 4.092 2.732 + 84LEU HA 1264 4.111 4.010 2.765 + 84LEU CB 1265 4.089 4.141 2.606 + 84LEU HB1 1266 4.140 4.222 2.575 + 84LEU HB2 1267 4.098 4.069 2.537 + 84LEU CG 1268 3.943 4.180 2.610 + 84LEU HG 1269 3.931 4.247 2.683 + 84LEU CD1 1270 3.899 4.239 2.475 + 84LEU HD11 1271 3.803 4.264 2.480 + 84LEU HD12 1272 3.954 4.320 2.455 + 84LEU HD13 1273 3.913 4.171 2.403 + 84LEU CD2 1274 3.858 4.056 2.634 + 84LEU HD21 1275 3.761 4.082 2.637 + 84LEU HD22 1276 3.873 3.991 2.560 + 84LEU HD23 1277 3.884 4.015 2.721 + 84LEU C 1278 4.303 4.046 2.710 + 84LEU O 1279 4.331 3.986 2.605 + 85SER N 1280 4.392 4.082 2.799 + 85SER H 1281 4.364 4.142 2.874 + 85SER CA 1282 4.532 4.037 2.794 + 85SER HA 1283 4.565 4.060 2.703 + 85SER CB 1284 4.609 4.110 2.904 + 85SER HB1 1285 4.595 4.209 2.899 + 85SER HB2 1286 4.583 4.077 2.995 + 85SER OG 1287 4.746 4.083 2.884 + 85SER HG 1288 4.800 4.130 2.954 + 85SER C 1289 4.545 3.886 2.817 + 85SER O 1290 4.474 3.826 2.899 + 86SER N 1291 4.660 3.836 2.773 + 86SER H 1292 4.722 3.895 2.721 + 86SER CA 1293 4.699 3.696 2.797 + 86SER HA 1294 4.618 3.642 2.777 + 86SER CB 1295 4.809 3.649 2.702 + 86SER HB1 1296 4.861 3.725 2.664 + 86SER HB2 1297 4.871 3.584 2.746 + 86SER OG 1298 4.738 3.583 2.598 + 86SER HG 1299 4.803 3.549 2.530 + 86SER C 1300 4.737 3.677 2.944 + 86SER O 1301 4.729 3.567 3.000 + 87ASP N 1302 4.783 3.786 3.000 + 87ASP H 1303 4.788 3.868 2.942 + 87ASP CA 1304 4.826 3.801 3.140 + 87ASP HA 1305 4.874 3.720 3.173 + 87ASP CB 1306 4.920 3.923 3.146 + 87ASP HB1 1307 4.999 3.902 3.088 + 87ASP HB2 1308 4.871 4.001 3.108 + 87ASP CG 1309 4.974 3.966 3.280 + 87ASP OD1 1310 4.932 3.932 3.393 + 87ASP OD2 1311 5.077 4.042 3.274 + 87ASP C 1312 4.698 3.828 3.220 + 87ASP O 1313 4.647 3.938 3.196 + 88ILE N 1314 4.671 3.747 3.321 + 88ILE H 1315 4.732 3.671 3.343 + 88ILE CA 1316 4.549 3.771 3.401 + 88ILE HA 1317 4.491 3.812 3.332 + 88ILE CB 1318 4.497 3.636 3.462 + 88ILE HB 1319 4.412 3.650 3.513 + 88ILE CG1 1320 4.590 3.582 3.574 + 88ILE HG11 1321 4.665 3.535 3.528 + 88ILE HG12 1322 4.625 3.662 3.622 + 88ILE CG2 1323 4.457 3.536 3.351 + 88ILE HG21 1324 4.424 3.451 3.392 + 88ILE HG22 1325 4.384 3.577 3.295 + 88ILE HG23 1326 4.536 3.517 3.293 + 88ILE CD 1327 4.534 3.485 3.681 + 88ILE HD1 1328 4.607 3.460 3.745 + 88ILE HD2 1329 4.460 3.529 3.731 + 88ILE HD3 1330 4.500 3.402 3.636 + 88ILE C 1331 4.556 3.876 3.511 + 88ILE O 1332 4.458 3.893 3.587 + 89THR N 1333 4.672 3.941 3.530 + 89THR H 1334 4.749 3.920 3.470 + 89THR CA 1335 4.689 4.039 3.636 + 89THR HA 1336 4.689 3.977 3.715 + 89THR CB 1337 4.825 4.121 3.625 + 89THR HB 1338 4.833 4.178 3.543 + 89THR OG1 1339 4.932 4.021 3.616 + 89THR HG1 1340 5.020 4.068 3.608 + 89THR CG2 1341 4.840 4.217 3.744 + 89THR HG21 1342 4.926 4.268 3.735 + 89THR HG22 1343 4.763 4.281 3.745 + 89THR HG23 1344 4.841 4.165 3.829 + 89THR C 1345 4.572 4.138 3.651 + 89THR O 1346 4.532 4.160 3.767 + 90ALA N 1347 4.549 4.210 3.543 + 90ALA H 1348 4.601 4.192 3.460 + 90ALA CA 1349 4.446 4.317 3.543 + 90ALA HA 1350 4.479 4.386 3.608 + 90ALA CB 1351 4.435 4.383 3.405 + 90ALA HB1 1352 4.365 4.455 3.408 + 90ALA HB2 1353 4.523 4.423 3.380 + 90ALA HB3 1354 4.409 4.314 3.337 + 90ALA C 1355 4.310 4.269 3.594 + 90ALA O 1356 4.235 4.329 3.674 + 91SER N 1357 4.273 4.154 3.537 + 91SER H 1358 4.335 4.112 3.471 + 91SER CA 1359 4.147 4.084 3.565 + 91SER HA 1360 4.076 4.149 3.541 + 91SER CB 1361 4.126 3.965 3.475 + 91SER HB1 1362 4.208 3.908 3.476 + 91SER HB2 1363 4.048 3.912 3.508 + 91SER OG 1364 4.100 3.995 3.341 + 91SER HG 1365 4.087 3.911 3.290 + 91SER C 1366 4.141 4.044 3.714 + 91SER O 1367 4.039 4.068 3.778 + 92VAL N 1368 4.248 3.983 3.762 + 92VAL H 1369 4.324 3.962 3.701 + 92VAL CA 1370 4.257 3.947 3.905 + 92VAL HA 1371 4.179 3.888 3.925 + 92VAL CB 1372 4.387 3.866 3.932 + 92VAL HB 1373 4.468 3.908 3.891 + 92VAL CG1 1374 4.411 3.861 4.082 + 92VAL HG11 1375 4.494 3.809 4.101 + 92VAL HG12 1376 4.420 3.954 4.117 + 92VAL HG13 1377 4.333 3.816 4.127 + 92VAL CG2 1378 4.376 3.729 3.868 + 92VAL HG21 1379 4.459 3.677 3.886 + 92VAL HG22 1380 4.297 3.681 3.907 + 92VAL HG23 1381 4.363 3.739 3.770 + 92VAL C 1382 4.246 4.073 3.993 + 92VAL O 1383 4.170 4.064 4.091 + 93ASN N 1384 4.318 4.178 3.958 + 93ASN H 1385 4.376 4.173 3.877 + 93ASN CA 1386 4.314 4.303 4.035 + 93ASN HA 1387 4.344 4.268 4.124 + 93ASN CB 1388 4.415 4.409 3.992 + 93ASN HB1 1389 4.411 4.419 3.892 + 93ASN HB2 1390 4.392 4.496 4.035 + 93ASN CG 1391 4.556 4.370 4.031 + 93ASN OD1 1392 4.653 4.429 3.979 + 93ASN ND2 1393 4.569 4.281 4.130 + 93ASN HD21 1394 4.488 4.243 4.174 + 93ASN HD22 1395 4.660 4.252 4.160 + 93ASN C 1396 4.173 4.365 4.047 + 93ASN O 1397 4.134 4.401 4.158 + 94CYS N 1398 4.108 4.362 3.934 + 94CYS H 1399 4.152 4.328 3.851 + 94CYS CA 1400 3.967 4.407 3.930 + 94CYS HA 1401 3.961 4.494 3.979 + 94CYS CB 1402 3.927 4.432 3.786 + 94CYS HB1 1403 3.998 4.493 3.749 + 94CYS HB2 1404 3.933 4.343 3.741 + 94CYS SG 1405 3.762 4.505 3.772 + 94CYS C 1406 3.876 4.315 4.009 + 94CYS O 1407 3.795 4.365 4.091 + 95ALA N 1408 3.892 4.185 3.993 + 95ALA H 1409 3.963 4.153 3.930 + 95ALA CA 1410 3.811 4.085 4.064 + 95ALA HA 1411 3.720 4.109 4.031 + 95ALA CB 1412 3.848 3.941 4.028 + 95ALA HB1 1413 3.789 3.879 4.079 + 95ALA HB2 1414 3.834 3.927 3.930 + 95ALA HB3 1415 3.943 3.924 4.052 + 95ALA C 1416 3.822 4.095 4.216 + 95ALA O 1417 3.720 4.080 4.285 + 96LYS N 1418 3.940 4.125 4.266 + 96LYS H 1419 4.019 4.128 4.204 + 96LYS CA 1420 3.961 4.153 4.409 + 96LYS HA 1421 3.928 4.070 4.453 + 96LYS CB 1422 4.108 4.173 4.444 + 96LYS HB1 1423 4.148 4.239 4.380 + 96LYS HB2 1424 4.114 4.209 4.538 + 96LYS CG 1425 4.185 4.041 4.437 + 96LYS HG1 1426 4.154 3.979 4.509 + 96LYS HG2 1427 4.170 3.999 4.348 + 96LYS CD 1428 4.334 4.069 4.455 + 96LYS HD1 1429 4.365 4.125 4.378 + 96LYS HD2 1430 4.346 4.120 4.540 + 96LYS CE 1431 4.418 3.944 4.461 + 96LYS HE1 1432 4.388 3.885 4.536 + 96LYS HE2 1433 4.412 3.893 4.375 + 96LYS NZ 1434 4.559 3.986 4.484 + 96LYS HZ1 1435 4.618 3.906 4.488 + 96LYS HZ2 1436 4.589 4.045 4.409 + 96LYS HZ3 1437 4.565 4.037 4.570 + 96LYS C 1438 3.878 4.274 4.458 + 96LYS O 1439 3.828 4.263 4.570 + 97LYS N 1440 3.864 4.372 4.372 + 97LYS H 1441 3.911 4.368 4.284 + 97LYS CA 1442 3.779 4.488 4.405 + 97LYS HA 1443 3.806 4.513 4.498 + 97LYS CB 1444 3.807 4.608 4.314 + 97LYS HB1 1445 3.787 4.581 4.220 + 97LYS HB2 1446 3.747 4.683 4.341 + 97LYS CG 1447 3.952 4.655 4.323 + 97LYS HG1 1448 3.970 4.685 4.417 + 97LYS HG2 1449 4.012 4.578 4.301 + 97LYS CD 1450 3.982 4.769 4.228 + 97LYS HD1 1451 3.946 4.747 4.137 + 97LYS HD2 1452 3.939 4.853 4.262 + 97LYS CE 1453 4.132 4.791 4.218 + 97LYS HE1 1454 4.171 4.803 4.309 + 97LYS HE2 1455 4.175 4.713 4.173 + 97LYS NZ 1456 4.155 4.914 4.138 + 97LYS HZ1 1457 4.253 4.931 4.130 + 97LYS HZ2 1458 4.115 4.903 4.047 + 97LYS HZ3 1459 4.111 4.992 4.183 + 97LYS C 1460 3.631 4.452 4.406 + 97LYS O 1461 3.555 4.494 4.494 + 98ILE N 1462 3.588 4.375 4.309 + 98ILE H 1463 3.654 4.343 4.241 + 98ILE CA 1464 3.450 4.331 4.294 + 98ILE HA 1465 3.397 4.416 4.296 + 98ILE CB 1466 3.429 4.262 4.157 + 98ILE HB 1467 3.494 4.187 4.149 + 98ILE CG1 1468 3.462 4.353 4.037 + 98ILE HG11 1469 3.396 4.427 4.036 + 98ILE HG12 1470 3.554 4.391 4.052 + 98ILE CG2 1471 3.287 4.201 4.149 + 98ILE HG21 1472 3.274 4.156 4.060 + 98ILE HG22 1473 3.275 4.133 4.222 + 98ILE HG23 1474 3.219 4.273 4.159 + 98ILE CD 1475 3.460 4.282 3.899 + 98ILE HD1 1476 3.483 4.348 3.828 + 98ILE HD2 1477 3.527 4.208 3.899 + 98ILE HD3 1478 3.369 4.245 3.882 + 98ILE C 1479 3.401 4.249 4.412 + 98ILE O 1480 3.304 4.287 4.480 + 99VAL N 1481 3.486 4.159 4.458 + 99VAL H 1482 3.578 4.155 4.421 + 99VAL CA 1483 3.447 4.063 4.563 + 99VAL HA 1484 3.353 4.032 4.546 + 99VAL CB 1485 3.538 3.939 4.553 + 99VAL HB 1486 3.542 3.909 4.458 + 99VAL CG1 1487 3.679 3.976 4.595 + 99VAL HG11 1488 3.738 3.895 4.588 + 99VAL HG12 1489 3.714 4.047 4.535 + 99VAL HG13 1490 3.678 4.009 4.689 + 99VAL CG2 1491 3.481 3.821 4.630 + 99VAL HG21 1492 3.543 3.743 4.622 + 99VAL HG22 1493 3.472 3.846 4.727 + 99VAL HG23 1494 3.392 3.797 4.593 + 99VAL C 1495 3.441 4.132 4.699 + 99VAL O 1496 3.372 4.083 4.790 + 100SER N 1497 3.519 4.237 4.708 + 100SER H 1498 3.572 4.265 4.629 + 100SER CA 1499 3.528 4.315 4.832 + 100SER HA 1500 3.521 4.252 4.910 + 100SER CB 1501 3.663 4.381 4.839 + 100SER HB1 1502 3.678 4.436 4.757 + 100SER HB2 1503 3.667 4.440 4.920 + 100SER OG 1504 3.769 4.288 4.849 + 100SER HG 1505 3.856 4.338 4.853 + 100SER C 1506 3.410 4.412 4.843 + 100SER O 1507 3.398 4.475 4.949 + 101ASP N 1508 3.329 4.422 4.742 + 101ASP H 1509 3.347 4.363 4.664 + 101ASP CA 1510 3.214 4.511 4.732 + 101ASP HA 1511 3.255 4.590 4.779 + 101ASP CB 1512 3.179 4.547 4.588 + 101ASP HB1 1513 3.258 4.527 4.530 + 101ASP HB2 1514 3.101 4.491 4.559 + 101ASP CG 1515 3.141 4.694 4.568 + 101ASP OD1 1516 3.223 4.784 4.594 + 101ASP OD2 1517 3.026 4.714 4.522 + 101ASP C 1518 3.090 4.480 4.815 + 101ASP O 1519 3.011 4.576 4.835 + 102GLY N 1520 3.070 4.356 4.856 + 102GLY H 1521 3.129 4.282 4.823 + 102GLY CA 1522 2.960 4.328 4.949 + 102GLY HA1 1523 3.000 4.317 5.040 + 102GLY HA2 1524 2.899 4.407 4.949 + 102GLY C 1525 2.879 4.203 4.917 + 102GLY O 1526 2.817 4.152 5.013 + 103ASN N 1527 2.878 4.162 4.791 + 103ASN H 1528 2.928 4.215 4.722 + 103ASN CA 1529 2.806 4.042 4.752 + 103ASN HA 1530 2.755 4.018 4.834 + 103ASN CB 1531 2.696 4.067 4.649 + 103ASN HB1 1532 2.672 4.164 4.651 + 103ASN HB2 1533 2.731 4.043 4.559 + 103ASN CG 1534 2.569 3.987 4.673 + 103ASN OD1 1535 2.549 3.920 4.777 + 103ASN ND2 1536 2.465 4.005 4.591 + 103ASN HD21 1537 2.472 4.070 4.516 + 103ASN HD22 1538 2.381 3.953 4.605 + 103ASN C 1539 2.897 3.922 4.727 + 103ASN O 1540 2.845 3.820 4.679 + 104GLY N 1541 3.022 3.933 4.767 + 104GLY H 1542 3.054 4.019 4.807 + 104GLY CA 1543 3.116 3.819 4.753 + 104GLY HA1 1544 3.207 3.847 4.781 + 104GLY HA2 1545 3.085 3.744 4.811 + 104GLY C 1546 3.115 3.776 4.606 + 104GLY O 1547 3.113 3.866 4.521 + 105MET N 1548 3.116 3.647 4.578 + 105MET H 1549 3.111 3.580 4.653 + 105MET CA 1550 3.126 3.599 4.439 + 105MET HA 1551 3.179 3.668 4.391 + 105MET CB 1552 3.202 3.467 4.430 + 105MET HB1 1553 3.165 3.404 4.499 + 105MET HB2 1554 3.188 3.428 4.339 + 105MET CG 1555 3.350 3.484 4.454 + 105MET HG1 1556 3.378 3.560 4.395 + 105MET HG2 1557 3.359 3.511 4.550 + 105MET SD 1558 3.436 3.328 4.416 + 105MET CE 1559 3.435 3.333 4.237 + 105MET HE1 1560 3.480 3.251 4.202 + 105MET HE2 1561 3.340 3.335 4.205 + 105MET HE3 1562 3.484 3.414 4.206 + 105MET C 1563 2.990 3.593 4.373 + 105MET O 1564 2.988 3.554 4.254 + 106ASN N 1565 2.888 3.646 4.441 + 106ASN H 1566 2.901 3.681 4.533 + 106ASN CA 1567 2.754 3.652 4.377 + 106ASN HA 1568 2.736 3.559 4.344 + 106ASN CB 1569 2.640 3.677 4.475 + 106ASN HB1 1570 2.663 3.756 4.533 + 106ASN HB2 1571 2.556 3.696 4.425 + 106ASN CG 1572 2.619 3.556 4.564 + 106ASN OD1 1573 2.582 3.449 4.511 + 106ASN ND2 1574 2.652 3.567 4.693 + 106ASN HD21 1575 2.690 3.653 4.727 + 106ASN HD22 1576 2.640 3.489 4.754 + 106ASN C 1577 2.755 3.745 4.256 + 106ASN O 1578 2.666 3.737 4.169 + 107ALA N 1579 2.860 3.827 4.247 + 107ALA H 1580 2.926 3.829 4.322 + 107ALA CA 1581 2.880 3.913 4.130 + 107ALA HA 1582 2.796 3.967 4.123 + 107ALA CB 1583 3.004 3.999 4.155 + 107ALA HB1 1584 3.019 4.059 4.076 + 107ALA HB2 1585 2.990 4.055 4.237 + 107ALA HB3 1586 3.084 3.940 4.168 + 107ALA C 1587 2.899 3.836 4.000 + 107ALA O 1588 2.871 3.891 3.893 + 108TRP N 1589 2.935 3.708 4.010 + 108TRP H 1590 2.952 3.669 4.101 + 108TRP CA 1591 2.951 3.624 3.891 + 108TRP HA 1592 2.956 3.685 3.812 + 108TRP CB 1593 3.082 3.545 3.901 + 108TRP HB1 1594 3.093 3.508 3.993 + 108TRP HB2 1595 3.081 3.469 3.835 + 108TRP CG 1596 3.198 3.636 3.870 + 108TRP CD1 1597 3.234 3.685 3.747 + 108TRP HD1 1598 3.190 3.662 3.660 + 108TRP CD2 1599 3.278 3.706 3.966 + 108TRP NE1 1600 3.339 3.772 3.762 + 108TRP HE1 1601 3.387 3.818 3.687 + 108TRP CE2 1602 3.369 3.786 3.894 + 108TRP CE3 1603 3.281 3.705 4.105 + 108TRP HE3 1604 3.217 3.649 4.157 + 108TRP CZ2 1605 3.466 3.860 3.959 + 108TRP HZ2 1606 3.533 3.914 3.907 + 108TRP CZ3 1607 3.375 3.782 4.170 + 108TRP HZ3 1608 3.378 3.784 4.270 + 108TRP CH2 1609 3.467 3.858 4.097 + 108TRP HH2 1610 3.535 3.912 4.146 + 108TRP C 1611 2.830 3.531 3.878 + 108TRP O 1612 2.822 3.444 3.966 + 109VAL N 1613 2.747 3.554 3.777 + 109VAL H 1614 2.766 3.625 3.709 + 109VAL CA 1615 2.625 3.472 3.769 + 109VAL HA 1616 2.585 3.480 3.861 + 109VAL CB 1617 2.513 3.528 3.681 + 109VAL HB 1618 2.488 3.616 3.723 + 109VAL CG1 1619 2.559 3.553 3.539 + 109VAL HG11 1620 2.483 3.589 3.485 + 109VAL HG12 1621 2.634 3.618 3.539 + 109VAL HG13 1622 2.589 3.466 3.498 + 109VAL CG2 1623 2.388 3.440 3.681 + 109VAL HG21 1624 2.319 3.482 3.622 + 109VAL HG22 1625 2.412 3.350 3.646 + 109VAL HG23 1626 2.352 3.432 3.774 + 109VAL C 1627 2.655 3.323 3.755 + 109VAL O 1628 2.590 3.243 3.826 + 110ALA N 1629 2.754 3.293 3.674 + 110ALA H 1630 2.805 3.368 3.632 + 110ALA CA 1631 2.795 3.155 3.643 + 110ALA HA 1632 2.710 3.111 3.615 + 110ALA CB 1633 2.884 3.140 3.521 + 110ALA HB1 1634 2.906 3.043 3.509 + 110ALA HB2 1635 2.836 3.174 3.441 + 110ALA HB3 1636 2.968 3.192 3.535 + 110ALA C 1637 2.848 3.086 3.768 + 110ALA O 1638 2.818 2.967 3.784 + 111TRP N 1639 2.910 3.160 3.856 + 111TRP H 1640 2.929 3.256 3.833 + 111TRP CA 1641 2.953 3.112 3.987 + 111TRP HA 1642 3.009 3.031 3.967 + 111TRP CB 1643 3.047 3.207 4.060 + 111TRP HB1 1644 3.130 3.220 4.006 + 111TRP HB2 1645 3.001 3.295 4.073 + 111TRP CG 1646 3.084 3.152 4.192 + 111TRP CD1 1647 3.184 3.060 4.216 + 111TRP HD1 1648 3.247 3.025 4.146 + 111TRP CD2 1649 3.018 3.171 4.317 + 111TRP NE1 1650 3.183 3.021 4.348 + 111TRP HE1 1651 3.248 2.958 4.391 + 111TRP CE2 1652 3.078 3.084 4.410 + 111TRP CE3 1653 2.916 3.258 4.358 + 111TRP HE3 1654 2.871 3.318 4.292 + 111TRP CZ2 1655 3.047 3.090 4.545 + 111TRP HZ2 1656 3.099 3.038 4.613 + 111TRP CZ3 1657 2.880 3.257 4.491 + 111TRP HZ3 1658 2.807 3.319 4.522 + 111TRP CH2 1659 2.942 3.173 4.583 + 111TRP HH2 1660 2.911 3.172 4.678 + 111TRP C 1661 2.832 3.070 4.072 + 111TRP O 1662 2.826 2.961 4.131 + 112ARG N 1663 2.742 3.166 4.090 + 112ARG H 1664 2.760 3.256 4.052 + 112ARG CA 1665 2.617 3.145 4.162 + 112ARG HA 1666 2.648 3.135 4.257 + 112ARG CB 1667 2.519 3.261 4.161 + 112ARG HB1 1668 2.471 3.255 4.074 + 112ARG HB2 1669 2.455 3.243 4.236 + 112ARG CG 1670 2.557 3.406 4.176 + 112ARG HG1 1671 2.609 3.418 4.261 + 112ARG HG2 1672 2.614 3.433 4.098 + 112ARG CD 1673 2.435 3.492 4.180 + 112ARG HD1 1674 2.366 3.447 4.237 + 112ARG HD2 1675 2.458 3.580 4.221 + 112ARG NE 1676 2.376 3.517 4.051 + 112ARG HE 1677 2.328 3.440 4.008 + 112ARG CZ 1678 2.377 3.632 3.981 + 112ARG NH1 1679 2.458 3.734 4.005 + 112ARG HH11 1680 2.524 3.729 4.080 + 112ARG HH12 1681 2.452 3.816 3.949 + 112ARG NH2 1682 2.270 3.663 3.907 + 112ARG HH21 1683 2.191 3.601 3.904 + 112ARG HH22 1684 2.269 3.748 3.854 + 112ARG C 1685 2.545 3.021 4.106 + 112ARG O 1686 2.498 2.941 4.189 + 113ASN N 1687 2.529 3.014 3.974 + 113ASN H 1688 2.574 3.081 3.915 + 113ASN CA 1689 2.444 2.908 3.916 + 113ASN HA 1690 2.364 2.909 3.975 + 113ASN CB 1691 2.395 2.940 3.775 + 113ASN HB1 1692 2.474 2.961 3.718 + 113ASN HB2 1693 2.348 2.859 3.740 + 113ASN CG 1694 2.298 3.058 3.769 + 113ASN OD1 1695 2.243 3.096 3.873 + 113ASN ND2 1696 2.282 3.118 3.651 + 113ASN HD21 1697 2.332 3.084 3.571 + 113ASN HD22 1698 2.220 3.195 3.643 + 113ASN C 1699 2.509 2.770 3.926 + 113ASN O 1700 2.443 2.667 3.948 + 114ARG N 1701 2.638 2.766 3.902 + 114ARG H 1702 2.689 2.852 3.907 + 114ARG CA 1703 2.714 2.646 3.871 + 114ARG HA 1704 2.647 2.573 3.888 + 114ARG CB 1705 2.760 2.653 3.725 + 114ARG HB1 1706 2.796 2.744 3.704 + 114ARG HB2 1707 2.832 2.585 3.708 + 114ARG CG 1708 2.638 2.623 3.637 + 114ARG HG1 1709 2.592 2.541 3.670 + 114ARG HG2 1710 2.574 2.700 3.642 + 114ARG CD 1711 2.671 2.602 3.494 + 114ARG HD1 1712 2.745 2.535 3.486 + 114ARG HD2 1713 2.591 2.568 3.445 + 114ARG NE 1714 2.713 2.730 3.437 + 114ARG HE 1715 2.770 2.790 3.493 + 114ARG CZ 1716 2.681 2.770 3.313 + 114ARG NH1 1717 2.636 2.685 3.221 + 114ARG HH11 1718 2.626 2.588 3.244 + 114ARG HH12 1719 2.612 2.717 3.130 + 114ARG NH2 1720 2.671 2.901 3.287 + 114ARG HH21 1721 2.689 2.968 3.360 + 114ARG HH22 1722 2.647 2.932 3.196 + 114ARG C 1723 2.824 2.606 3.966 + 114ARG O 1724 2.849 2.484 3.977 + 115CYS N 1725 2.872 2.699 4.044 + 115CYS H 1726 2.835 2.792 4.041 + 115CYS CA 1727 2.982 2.666 4.138 + 115CYS HA 1728 3.010 2.572 4.119 + 115CYS CB 1729 3.097 2.764 4.110 + 115CYS HB1 1730 3.061 2.853 4.136 + 115CYS HB2 1731 3.170 2.737 4.173 + 115CYS SG 1732 3.154 2.763 3.941 + 115CYS C 1733 2.943 2.655 4.283 + 115CYS O 1734 2.995 2.574 4.361 + 116LYS N 1735 2.869 2.754 4.329 + 116LYS H 1736 2.837 2.822 4.264 + 116LYS CA 1737 2.831 2.771 4.470 + 116LYS HA 1738 2.913 2.781 4.527 + 116LYS CB 1739 2.747 2.898 4.480 + 116LYS HB1 1740 2.805 2.977 4.458 + 116LYS HB2 1741 2.672 2.893 4.414 + 116LYS CG 1742 2.691 2.913 4.622 + 116LYS HG1 1743 2.661 2.824 4.655 + 116LYS HG2 1744 2.763 2.948 4.682 + 116LYS CD 1745 2.572 3.010 4.622 + 116LYS HD1 1746 2.586 3.080 4.552 + 116LYS HD2 1747 2.488 2.960 4.604 + 116LYS CE 1748 2.564 3.077 4.759 + 116LYS HE1 1749 2.560 3.006 4.830 + 116LYS HE2 1750 2.645 3.134 4.773 + 116LYS NZ 1751 2.443 3.163 4.772 + 116LYS HZ1 1752 2.442 3.205 4.863 + 116LYS HZ2 1753 2.446 3.235 4.702 + 116LYS HZ3 1754 2.361 3.108 4.759 + 116LYS C 1755 2.761 2.644 4.519 + 116LYS O 1756 2.680 2.585 4.446 + 117GLY N 1757 2.813 2.594 4.631 + 117GLY H 1758 2.893 2.637 4.672 + 117GLY CA 1759 2.754 2.475 4.694 + 117GLY HA1 1760 2.776 2.479 4.791 + 117GLY HA2 1761 2.655 2.481 4.682 + 117GLY C 1762 2.800 2.340 4.640 + 117GLY O 1763 2.748 2.235 4.683 + 118THR N 1764 2.887 2.342 4.541 + 118THR H 1765 2.915 2.431 4.503 + 118THR CA 1766 2.945 2.220 4.484 + 118THR HA 1767 2.887 2.144 4.515 + 118THR CB 1768 2.942 2.219 4.327 + 118THR HB 1769 2.955 2.128 4.286 + 118THR OG1 1770 3.054 2.302 4.283 + 118THR HG1 1771 3.056 2.305 4.183 + 118THR CG2 1772 2.808 2.272 4.274 + 118THR HG21 1773 2.808 2.271 4.174 + 118THR HG22 1774 2.733 2.215 4.308 + 118THR HG23 1775 2.794 2.366 4.306 + 118THR C 1776 3.085 2.200 4.543 + 118THR O 1777 3.130 2.274 4.632 + 119ASP N 1778 3.137 2.083 4.510 + 119ASP H 1779 3.080 2.018 4.460 + 119ASP CA 1780 3.275 2.045 4.543 + 119ASP HA 1781 3.294 2.075 4.636 + 119ASP CB 1782 3.291 1.893 4.541 + 119ASP HB1 1783 3.227 1.853 4.606 + 119ASP HB2 1784 3.272 1.859 4.449 + 119ASP CG 1785 3.433 1.852 4.579 + 119ASP OD1 1786 3.503 1.925 4.650 + 119ASP OD2 1787 3.470 1.737 4.547 + 119ASP C 1788 3.369 2.116 4.445 + 119ASP O 1789 3.416 2.057 4.345 + 120VAL N 1790 3.397 2.241 4.476 + 120VAL H 1791 3.354 2.280 4.558 + 120VAL CA 1792 3.487 2.326 4.398 + 120VAL HA 1793 3.454 2.308 4.305 + 120VAL CB 1794 3.470 2.475 4.430 + 120VAL HB 1795 3.538 2.527 4.377 + 120VAL CG1 1796 3.334 2.527 4.385 + 120VAL HG11 1797 3.326 2.625 4.408 + 120VAL HG12 1798 3.324 2.515 4.287 + 120VAL HG13 1799 3.261 2.477 4.432 + 120VAL CG2 1800 3.507 2.510 4.572 + 120VAL HG21 1801 3.494 2.608 4.587 + 120VAL HG22 1802 3.448 2.459 4.635 + 120VAL HG23 1803 3.602 2.486 4.589 + 120VAL C 1804 3.632 2.282 4.397 + 120VAL O 1805 3.708 2.322 4.308 + 121GLN N 1806 3.668 2.205 4.498 + 121GLN H 1807 3.603 2.190 4.572 + 121GLN CA 1808 3.800 2.140 4.506 + 121GLN HA 1809 3.869 2.213 4.501 + 121GLN CB 1810 3.807 2.067 4.640 + 121GLN HB1 1811 3.754 2.117 4.709 + 121GLN HB2 1812 3.770 1.974 4.630 + 121GLN CG 1813 3.951 2.058 4.684 + 121GLN HG1 1814 3.993 1.977 4.643 + 121GLN HG2 1815 4.000 2.140 4.653 + 121GLN CD 1816 3.960 2.050 4.834 + 121GLN OE1 1817 4.035 2.125 4.895 + 121GLN NE2 1818 3.886 1.949 4.882 + 121GLN HE21 1819 3.835 1.891 4.819 + 121GLN HE22 1820 3.883 1.932 4.981 + 121GLN C 1821 3.830 2.048 4.388 + 121GLN O 1822 3.946 2.029 4.349 + 122ALA N 1823 3.728 1.989 4.325 + 122ALA H 1824 3.638 1.995 4.368 + 122ALA CA 1825 3.737 1.917 4.198 + 122ALA HA 1826 3.786 1.833 4.223 + 122ALA CB 1827 3.598 1.886 4.145 + 122ALA HB1 1828 3.605 1.837 4.059 + 122ALA HB2 1829 3.549 1.830 4.212 + 122ALA HB3 1830 3.548 1.972 4.131 + 122ALA C 1831 3.817 1.991 4.090 + 122ALA O 1832 3.901 1.933 4.019 + 123TRP N 1833 3.800 2.124 4.091 + 123TRP H 1834 3.739 2.164 4.159 + 123TRP CA 1835 3.868 2.212 3.995 + 123TRP HA 1836 3.856 2.168 3.906 + 123TRP CB 1837 3.801 2.349 4.002 + 123TRP HB1 1838 3.799 2.382 4.096 + 123TRP HB2 1839 3.850 2.414 3.944 + 123TRP CG 1840 3.660 2.335 3.952 + 123TRP CD1 1841 3.546 2.323 4.026 + 123TRP HD1 1842 3.543 2.324 4.126 + 123TRP CD2 1843 3.622 2.317 3.815 + 123TRP NE1 1844 3.438 2.308 3.944 + 123TRP HE1 1845 3.343 2.303 3.975 + 123TRP CE2 1846 3.481 2.301 3.815 + 123TRP CE3 1847 3.693 2.309 3.695 + 123TRP HE3 1848 3.793 2.313 3.694 + 123TRP CZ2 1849 3.409 2.280 3.698 + 123TRP HZ2 1850 3.310 2.270 3.699 + 123TRP CZ3 1851 3.620 2.295 3.578 + 123TRP HZ3 1852 3.668 2.299 3.491 + 123TRP CH2 1853 3.481 2.275 3.580 + 123TRP HH2 1854 3.434 2.256 3.494 + 123TRP C 1855 4.020 2.220 4.006 + 123TRP O 1856 4.089 2.256 3.908 + 124ILE N 1857 4.072 2.189 4.122 + 124ILE H 1858 4.011 2.163 4.197 + 124ILE CA 1859 4.217 2.191 4.147 + 124ILE HA 1860 4.255 2.213 4.057 + 124ILE CB 1861 4.248 2.302 4.253 + 124ILE HB 1862 4.347 2.312 4.266 + 124ILE CG1 1863 4.194 2.260 4.390 + 124ILE HG11 1864 4.101 2.297 4.398 + 124ILE HG12 1865 4.190 2.160 4.392 + 124ILE CG2 1866 4.200 2.442 4.206 + 124ILE HG21 1867 4.222 2.511 4.276 + 124ILE HG22 1868 4.247 2.466 4.120 + 124ILE HG23 1869 4.102 2.440 4.191 + 124ILE CD 1870 4.271 2.306 4.516 + 124ILE HD1 1871 4.225 2.272 4.598 + 124ILE HD2 1872 4.364 2.269 4.513 + 124ILE HD3 1873 4.274 2.406 4.519 + 124ILE C 1874 4.284 2.058 4.169 + 124ILE O 1875 4.408 2.051 4.180 + 125ARG N 1876 4.206 1.952 4.180 + 125ARG H 1877 4.107 1.965 4.175 + 125ARG CA 1878 4.257 1.815 4.199 + 125ARG HA 1879 4.320 1.818 4.277 + 125ARG CB 1880 4.146 1.717 4.232 + 125ARG HB1 1881 4.065 1.741 4.178 + 125ARG HB2 1882 4.176 1.625 4.208 + 125ARG CG 1883 4.110 1.722 4.382 + 125ARG HG1 1884 4.193 1.720 4.437 + 125ARG HG2 1885 4.058 1.805 4.402 + 125ARG CD 1886 4.026 1.601 4.415 + 125ARG HD1 1887 3.979 1.568 4.333 + 125ARG HD2 1888 4.083 1.529 4.453 + 125ARG NE 1889 3.926 1.637 4.514 + 125ARG HE 1890 3.961 1.646 4.607 + 125ARG CZ 1891 3.796 1.661 4.500 + 125ARG NH1 1892 3.731 1.631 4.388 + 125ARG HH11 1893 3.781 1.589 4.311 + 125ARG HH12 1894 3.634 1.650 4.380 + 125ARG NH2 1895 3.737 1.717 4.606 + 125ARG HH21 1896 3.791 1.737 4.688 + 125ARG HH22 1897 3.639 1.738 4.604 + 125ARG C 1898 4.329 1.773 4.071 + 125ARG O 1899 4.282 1.796 3.958 + 126GLY N 1900 4.448 1.719 4.091 + 126GLY H 1901 4.484 1.712 4.184 + 126GLY CA 1902 4.527 1.668 3.977 + 126GLY HA1 1903 4.572 1.583 4.005 + 126GLY HA2 1904 4.465 1.649 3.901 + 126GLY C 1905 4.631 1.769 3.933 + 126GLY O 1906 4.720 1.735 3.852 + 127CYS N 1907 4.632 1.884 3.997 + 127CYS H 1908 4.567 1.897 4.072 + 127CYS CA 1909 4.721 1.995 3.963 + 127CYS HA 1910 4.756 1.979 3.871 + 127CYS CB 1911 4.643 2.125 3.966 + 127CYS HB1 1912 4.619 2.133 4.063 + 127CYS HB2 1913 4.713 2.193 3.944 + 127CYS SG 1914 4.499 2.144 3.861 + 127CYS C 1915 4.840 2.000 4.060 + 127CYS O 1916 4.819 1.989 4.181 + 128ARG N 1917 4.957 2.031 4.006 + 128ARG H 1918 4.964 2.037 3.907 + 128ARG CA 1919 5.075 2.058 4.089 + 128ARG HA 1920 5.064 2.009 4.175 + 128ARG CB 1921 5.203 1.992 4.038 + 128ARG HB1 1922 5.198 1.987 3.938 + 128ARG HB2 1923 5.281 2.049 4.065 + 128ARG CG 1924 5.221 1.851 4.095 + 128ARG HG1 1925 5.132 1.805 4.101 + 128ARG HG2 1926 5.282 1.798 4.035 + 128ARG CD 1927 5.281 1.853 4.232 + 128ARG HD1 1928 5.233 1.921 4.288 + 128ARG HD2 1929 5.272 1.763 4.274 + 128ARG NE 1930 5.423 1.888 4.231 + 128ARG HE 1931 5.481 1.830 4.174 + 128ARG CZ 1932 5.484 1.988 4.295 + 128ARG NH1 1933 5.422 2.069 4.382 + 128ARG HH11 1934 5.325 2.056 4.401 + 128ARG HH12 1935 5.473 2.142 4.428 + 128ARG NH2 1936 5.611 2.017 4.264 + 128ARG HH21 1937 5.659 1.965 4.194 + 128ARG HH22 1938 5.658 2.092 4.312 + 128ARG C 1939 5.080 2.206 4.125 + 128ARG O 1940 5.096 2.291 4.036 + 129LEU N 1941 5.027 2.233 4.244 + 129LEU H 1942 4.999 2.157 4.302 + 129LEU CA 1943 5.007 2.370 4.294 + 129LEU HA 1944 5.026 2.434 4.219 + 129LEU CB 1945 4.862 2.396 4.332 + 129LEU HB1 1946 4.823 2.308 4.360 + 129LEU HB2 1947 4.861 2.458 4.409 + 129LEU CG 1948 4.767 2.454 4.229 + 129LEU HG 1949 4.768 2.553 4.239 + 129LEU CD1 1950 4.809 2.428 4.086 + 129LEU HD11 1951 4.743 2.469 4.024 + 129LEU HD12 1952 4.899 2.468 4.070 + 129LEU HD13 1953 4.814 2.329 4.070 + 129LEU CD2 1954 4.629 2.394 4.256 + 129LEU HD21 1955 4.564 2.431 4.189 + 129LEU HD22 1956 4.633 2.295 4.247 + 129LEU HD23 1957 4.600 2.419 4.348 + 129LEU C 1958 5.110 2.400 4.404 + 129LEU O1 1959 5.071 2.390 4.523 + 129LEU O2 1960 5.221 2.430 4.358 + 130SOL OW 1961 3.241 5.168 3.001 + 130SOL HW1 1962 3.323 5.168 3.059 + 130SOL HW2 1963 3.160 5.168 3.059 + 131SOL OW 1964 4.097 3.804 3.062 + 131SOL HW1 1965 4.179 3.804 3.120 + 131SOL HW2 1966 4.097 3.885 3.005 + 132SOL OW 1967 3.923 2.496 4.646 + 132SOL HW1 1968 4.005 2.496 4.703 + 132SOL HW2 1969 3.923 2.414 4.588 + 133SOL OW 1970 3.136 5.395 2.850 + 133SOL HW1 1971 3.055 5.395 2.908 + 133SOL HW2 1972 3.136 5.477 2.793 + 134SOL OW 1973 3.822 3.924 3.300 + 134SOL HW1 1974 3.740 3.924 3.358 + 134SOL HW2 1975 3.822 3.842 3.242 + 135SOL OW 1976 3.844 4.938 2.618 + 135SOL HW1 1977 3.844 5.020 2.560 + 135SOL HW2 1978 3.844 4.856 2.560 + 136SOL OW 1979 2.979 4.793 2.559 + 136SOL HW1 1980 3.060 4.793 2.617 + 136SOL HW2 1981 2.897 4.793 2.617 + 137SOL OW 1982 5.030 2.947 3.529 + 137SOL HW1 1983 5.111 2.947 3.587 + 137SOL HW2 1984 5.030 3.029 3.471 + 138SOL OW 1985 4.368 4.068 3.263 + 138SOL HW1 1986 4.449 4.068 3.321 + 138SOL HW2 1987 4.368 3.986 3.205 + 139SOL OW 1988 3.585 2.892 5.017 + 139SOL HW1 1989 3.503 2.892 5.074 + 139SOL HW2 1990 3.585 2.973 4.959 + 140SOL OW 1991 4.111 2.267 3.085 + 140SOL HW1 1992 4.029 2.267 3.143 + 140SOL HW2 1993 4.111 2.185 3.028 + 141SOL OW 1994 3.245 5.166 3.430 + 141SOL HW1 1995 3.245 5.248 3.372 + 141SOL HW2 1996 3.245 5.084 3.372 + 142SOL OW 1997 3.037 5.714 2.563 + 142SOL HW1 1998 3.119 5.714 2.621 + 142SOL HW2 1999 2.955 5.714 2.621 + 143SOL OW 2000 4.347 3.820 3.093 + 143SOL HW1 2001 4.429 3.820 3.151 + 143SOL HW2 2002 4.347 3.901 3.035 + 144SOL OW 2003 2.540 4.576 3.314 + 144SOL HW1 2004 2.622 4.576 3.372 + 144SOL HW2 2005 2.540 4.494 3.257 + 145SOL OW 2006 3.035 4.155 4.562 + 145SOL HW1 2007 2.954 4.155 4.619 + 145SOL HW2 2008 3.035 4.236 4.504 + 146SOL OW 2009 5.003 2.416 3.666 + 146SOL HW1 2010 4.921 2.416 3.724 + 146SOL HW2 2011 5.003 2.334 3.608 + 147SOL OW 2012 4.177 4.731 3.923 + 147SOL HW1 2013 4.177 4.812 3.865 + 147SOL HW2 2014 4.177 4.649 3.865 + 148SOL OW 2015 5.863 2.058 4.301 + 148SOL HW1 2016 5.944 2.058 4.359 + 148SOL HW2 2017 5.781 2.058 4.359 + 149SOL OW 2018 2.343 4.652 2.333 + 149SOL HW1 2019 2.425 4.652 2.391 + 149SOL HW2 2020 2.343 4.734 2.275 + 150SOL OW 2021 3.191 2.246 4.071 + 150SOL HW1 2022 3.273 2.246 4.129 + 150SOL HW2 2023 3.191 2.164 4.014 + 151SOL OW 2024 2.499 3.011 3.447 + 151SOL HW1 2025 2.418 3.011 3.505 + 151SOL HW2 2026 2.499 3.093 3.389 + 152SOL OW 2027 2.111 3.321 3.971 + 152SOL HW1 2028 2.029 3.321 4.029 + 152SOL HW2 2029 2.111 3.239 3.914 + 153SOL OW 2030 2.466 5.054 3.086 + 153SOL HW1 2031 2.466 5.136 3.028 + 153SOL HW2 2032 2.466 4.973 3.028 + 154SOL OW 2033 1.963 3.585 4.010 + 154SOL HW1 2034 2.045 3.585 4.068 + 154SOL HW2 2035 1.882 3.585 4.068 + 155SOL OW 2036 5.305 2.960 3.952 + 155SOL HW1 2037 5.387 2.960 4.010 + 155SOL HW2 2038 5.305 3.041 3.894 + 156SOL OW 2039 4.101 2.470 2.856 + 156SOL HW1 2040 4.183 2.470 2.914 + 156SOL HW2 2041 4.101 2.388 2.798 + 157SOL OW 2042 4.540 3.123 5.184 + 157SOL HW1 2043 4.459 3.123 5.242 + 157SOL HW2 2044 4.540 3.205 5.127 + 158SOL OW 2045 4.692 4.212 3.298 + 158SOL HW1 2046 4.610 4.212 3.356 + 158SOL HW2 2047 4.692 4.131 3.241 + 159SOL OW 2048 3.969 5.436 3.038 + 159SOL HW1 2049 3.969 5.518 2.980 + 159SOL HW2 2050 3.969 5.354 2.980 + 160SOL OW 2051 3.290 5.599 2.902 + 160SOL HW1 2052 3.372 5.599 2.959 + 160SOL HW2 2053 3.209 5.599 2.959 + 161SOL OW 2054 4.281 4.587 3.730 + 161SOL HW1 2055 4.363 4.587 3.787 + 161SOL HW2 2056 4.281 4.669 3.672 + 162SOL OW 2057 3.859 5.235 2.707 + 162SOL HW1 2058 3.941 5.235 2.765 + 162SOL HW2 2059 3.859 5.153 2.649 + 163SOL OW 2060 3.254 1.961 4.108 + 163SOL HW1 2061 3.173 1.961 4.165 + 163SOL HW2 2062 3.254 2.043 4.050 + 164SOL OW 2063 4.049 5.398 3.249 + 164SOL HW1 2064 3.967 5.398 3.306 + 164SOL HW2 2065 4.049 5.317 3.191 + 165SOL OW 2066 3.086 4.116 2.166 + 165SOL HW1 2067 3.086 4.197 2.108 + 165SOL HW2 2068 3.086 4.034 2.108 + 166SOL OW 2069 4.674 3.253 4.645 + 166SOL HW1 2070 4.756 3.253 4.703 + 166SOL HW2 2071 4.593 3.253 4.703 + 167SOL OW 2072 5.132 2.910 4.183 + 167SOL HW1 2073 5.213 2.910 4.241 + 167SOL HW2 2074 5.132 2.992 4.126 + 168SOL OW 2075 3.232 5.136 3.231 + 168SOL HW1 2076 3.314 5.136 3.289 + 168SOL HW2 2077 3.232 5.054 3.173 + 169SOL OW 2078 3.196 4.084 4.979 + 169SOL HW1 2079 3.115 4.084 5.037 + 169SOL HW2 2080 3.196 4.166 4.922 + 170SOL OW 2081 3.976 1.941 3.316 + 170SOL HW1 2082 3.894 1.941 3.373 + 170SOL HW2 2083 3.976 1.860 3.258 + 171SOL OW 2084 5.195 2.628 4.166 + 171SOL HW1 2085 5.195 2.709 4.108 + 171SOL HW2 2086 5.195 2.546 4.108 + 172SOL OW 2087 4.591 2.957 2.358 + 172SOL HW1 2088 4.672 2.957 2.415 + 172SOL HW2 2089 4.509 2.957 2.415 + 173SOL OW 2090 4.439 3.747 2.509 + 173SOL HW1 2091 4.521 3.747 2.567 + 173SOL HW2 2092 4.439 3.829 2.452 + 174SOL OW 2093 4.641 4.416 3.088 + 174SOL HW1 2094 4.722 4.416 3.146 + 174SOL HW2 2095 4.641 4.334 3.031 + 175SOL OW 2096 4.630 2.021 4.413 + 175SOL HW1 2097 4.548 2.021 4.470 + 175SOL HW2 2098 4.630 2.103 4.355 + 176SOL OW 2099 1.829 4.833 2.512 + 176SOL HW1 2100 1.748 4.833 2.570 + 176SOL HW2 2101 1.829 4.751 2.455 + 177SOL OW 2102 4.895 3.538 3.401 + 177SOL HW1 2103 4.895 3.620 3.344 + 177SOL HW2 2104 4.895 3.456 3.344 + 178SOL OW 2105 3.111 4.189 3.613 + 178SOL HW1 2106 3.192 4.189 3.670 + 178SOL HW2 2107 3.029 4.189 3.670 + 179SOL OW 2108 3.122 2.743 4.667 + 179SOL HW1 2109 3.204 2.743 4.725 + 179SOL HW2 2110 3.122 2.825 4.609 + 180SOL OW 2111 4.971 2.084 3.696 + 180SOL HW1 2112 5.053 2.084 3.754 + 180SOL HW2 2113 4.971 2.003 3.638 + 181SOL OW 2114 2.148 2.689 4.077 + 181SOL HW1 2115 2.066 2.689 4.134 + 181SOL HW2 2116 2.148 2.770 4.019 + 182SOL OW 2117 2.935 4.024 3.432 + 182SOL HW1 2118 2.854 4.024 3.489 + 182SOL HW2 2119 2.935 3.942 3.374 + 183SOL OW 2120 3.177 2.708 3.000 + 183SOL HW1 2121 3.177 2.790 2.942 + 183SOL HW2 2122 3.177 2.627 2.942 + 184SOL OW 2123 3.212 4.343 5.179 + 184SOL HW1 2124 3.293 4.343 5.237 + 184SOL HW2 2125 3.130 4.343 5.237 + 185SOL OW 2126 3.165 5.031 4.492 + 185SOL HW1 2127 3.247 5.031 4.549 + 185SOL HW2 2128 3.165 5.113 4.434 + 186SOL OW 2129 4.295 4.473 4.351 + 186SOL HW1 2130 4.376 4.473 4.408 + 186SOL HW2 2131 4.295 4.392 4.293 + 187SOL OW 2132 2.855 3.704 3.525 + 187SOL HW1 2133 2.774 3.704 3.583 + 187SOL HW2 2134 2.855 3.786 3.467 + 188SOL OW 2135 2.377 2.729 4.393 + 188SOL HW1 2136 2.295 2.729 4.451 + 188SOL HW2 2137 2.377 2.648 4.335 + 189SOL OW 2138 2.809 3.964 2.202 + 189SOL HW1 2139 2.809 4.046 2.145 + 189SOL HW2 2140 2.809 3.883 2.145 + 190SOL OW 2141 2.628 5.068 2.422 + 190SOL HW1 2142 2.710 5.068 2.479 + 190SOL HW2 2143 2.547 5.068 2.479 + 191SOL OW 2144 2.518 2.612 4.225 + 191SOL HW1 2145 2.599 2.612 4.282 + 191SOL HW2 2146 2.518 2.694 4.167 + 192SOL OW 2147 2.633 5.797 2.959 + 192SOL HW1 2148 2.714 5.797 3.017 + 192SOL HW2 2149 2.633 5.715 2.901 + 193SOL OW 2150 2.397 4.292 3.243 + 193SOL HW1 2151 2.316 4.292 3.301 + 193SOL HW2 2152 2.397 4.374 3.185 + 194SOL OW 2153 3.718 5.639 3.352 + 194SOL HW1 2154 3.636 5.639 3.410 + 194SOL HW2 2155 3.718 5.558 3.294 + 195SOL OW 2156 3.846 2.548 2.756 + 195SOL HW1 2157 3.846 2.630 2.699 + 195SOL HW2 2158 3.846 2.467 2.699 + 196SOL OW 2159 3.259 5.643 3.928 + 196SOL HW1 2160 3.341 5.643 3.986 + 196SOL HW2 2161 3.178 5.643 3.986 + 197SOL OW 2162 4.955 3.380 3.031 + 197SOL HW1 2163 5.037 3.380 3.089 + 197SOL HW2 2164 4.955 3.462 2.973 + 198SOL OW 2165 2.145 4.348 3.044 + 198SOL HW1 2166 2.227 4.348 3.102 + 198SOL HW2 2167 2.145 4.266 2.987 + 199SOL OW 2168 2.566 2.521 3.084 + 199SOL HW1 2169 2.485 2.521 3.142 + 199SOL HW2 2170 2.566 2.603 3.026 + 200SOL OW 2171 3.651 4.968 2.381 + 200SOL HW1 2172 3.570 4.968 2.439 + 200SOL HW2 2173 3.651 4.886 2.323 + 201SOL OW 2174 3.487 4.759 4.823 + 201SOL HW1 2175 3.487 4.841 4.766 + 201SOL HW2 2176 3.487 4.678 4.766 + 202SOL OW 2177 3.377 3.680 5.273 + 202SOL HW1 2178 3.459 3.680 5.331 + 202SOL HW2 2179 3.295 3.680 5.331 + 203SOL OW 2180 2.156 3.283 4.168 + 203SOL HW1 2181 2.238 3.283 4.225 + 203SOL HW2 2182 2.156 3.365 4.110 + 204SOL OW 2183 2.867 3.537 3.182 + 204SOL HW1 2184 2.948 3.537 3.240 + 204SOL HW2 2185 2.867 3.455 3.124 + 205SOL OW 2186 3.608 4.758 2.431 + 205SOL HW1 2187 3.526 4.758 2.489 + 205SOL HW2 2188 3.608 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HW2 7153 1.315 2.280 6.370 + 1861SOL OW 7154 1.593 2.083 6.468 + 1861SOL HW1 7155 1.509 2.082 6.522 + 1861SOL HW2 7156 1.595 2.166 6.412 + 1862SOL OW 7157 0.039 2.939 5.886 + 1862SOL HW1 7158 0.138 2.928 5.877 + 1862SOL HW2 7159 -0.001 2.853 5.918 + 1863SOL OW 7160 0.875 3.508 5.923 + 1863SOL HW1 7161 0.798 3.473 5.869 + 1863SOL HW2 7162 0.843 3.579 5.985 + 1864SOL OW 7163 0.230 4.352 0.113 + 1864SOL HW1 7164 0.137 4.350 0.150 + 1864SOL HW2 7165 0.231 4.313 0.021 + 1865SOL OW 7166 0.225 3.999 0.996 + 1865SOL HW1 7167 0.260 3.982 1.088 + 1865SOL HW2 7168 0.137 3.954 0.984 + 1866SOL OW 7169 0.019 4.092 0.647 + 1866SOL HW1 7170 -0.063 4.135 0.686 + 1866SOL HW2 7171 -0.009 4.019 0.584 + 1867SOL OW 7172 0.569 4.999 1.165 + 1867SOL HW1 7173 0.476 4.992 1.128 + 1867SOL HW2 7174 0.580 5.088 1.209 + 1868SOL OW 7175 1.555 5.235 0.703 + 1868SOL HW1 7176 1.498 5.219 0.784 + 1868SOL HW2 7177 1.496 5.245 0.623 + 1869SOL OW 7178 1.135 4.427 0.717 + 1869SOL HW1 7179 1.192 4.505 0.692 + 1869SOL HW2 7180 1.075 4.453 0.793 + 1870SOL OW 7181 1.755 4.331 0.231 + 1870SOL HW1 7182 1.743 4.318 0.132 + 1870SOL HW2 7183 1.725 4.250 0.280 + 1871SOL OW 7184 0.768 4.868 1.023 + 1871SOL HW1 7185 0.690 4.885 1.083 + 1871SOL HW2 7186 0.802 4.955 0.987 + 1872SOL OW 7187 0.850 4.522 1.823 + 1872SOL HW1 7188 0.846 4.598 1.888 + 1872SOL HW2 7189 0.872 4.558 1.732 + 1873SOL OW 7190 0.685 4.736 0.665 + 1873SOL HW1 7191 0.754 4.720 0.735 + 1873SOL HW2 7192 0.612 4.793 0.703 + 1874SOL OW 7193 0.686 4.885 1.803 + 1874SOL HW1 7194 0.746 4.964 1.817 + 1874SOL HW2 7195 0.600 4.916 1.762 + 1875SOL OW 7196 0.335 5.159 1.061 + 1875SOL HW1 7197 0.257 5.128 1.008 + 1875SOL HW2 7198 0.393 5.217 1.004 + 1876SOL OW 7199 1.460 5.229 1.339 + 1876SOL HW1 7200 1.484 5.323 1.365 + 1876SOL HW2 7201 1.444 5.175 1.421 + 1877SOL OW 7202 0.438 4.116 1.499 + 1877SOL HW1 7203 0.520 4.060 1.508 + 1877SOL HW2 7204 0.357 4.058 1.503 + 1878SOL OW 7205 1.603 4.171 0.737 + 1878SOL HW1 7206 1.529 4.217 0.687 + 1878SOL HW2 7207 1.654 4.239 0.790 + 1879SOL OW 7208 0.231 5.437 0.483 + 1879SOL HW1 7209 0.265 5.514 0.537 + 1879SOL HW2 7210 0.275 5.437 0.393 + 1880SOL OW 7211 1.127 5.065 1.690 + 1880SOL HW1 7212 1.174 5.065 1.778 + 1880SOL HW2 7213 1.079 4.978 1.679 + 1881SOL OW 7214 0.230 5.158 0.538 + 1881SOL HW1 7215 0.204 5.254 0.538 + 1881SOL HW2 7216 0.159 5.104 0.583 + 1882SOL OW 7217 0.240 4.815 0.886 + 1882SOL HW1 7218 0.254 4.731 0.938 + 1882SOL HW2 7219 0.185 4.879 0.941 + 1883SOL OW 7220 0.620 5.510 1.439 + 1883SOL HW1 7221 0.528 5.493 1.474 + 1883SOL HW2 7222 0.648 5.602 1.465 + 1884SOL OW 7223 0.606 4.688 0.123 + 1884SOL HW1 7224 0.613 4.772 0.069 + 1884SOL HW2 7225 0.652 4.701 0.211 + 1885SOL OW 7226 1.594 3.838 1.480 + 1885SOL HW1 7227 1.576 3.905 1.408 + 1885SOL HW2 7228 1.591 3.884 1.569 + 1886SOL OW 7229 0.122 4.367 0.563 + 1886SOL HW1 7230 0.077 4.279 0.580 + 1886SOL HW2 7231 0.121 4.421 0.647 + 1887SOL OW 7232 1.842 5.491 0.359 + 1887SOL HW1 7233 1.896 5.462 0.439 + 1887SOL HW2 7234 1.872 5.581 0.330 + 1888SOL OW 7235 0.027 5.320 0.117 + 1888SOL HW1 7236 0.008 5.224 0.138 + 1888SOL HW2 7237 -0.006 5.378 0.192 + 1889SOL OW 7238 1.689 4.646 0.612 + 1889SOL HW1 7239 1.784 4.617 0.620 + 1889SOL HW2 7240 1.681 4.711 0.537 + 1890SOL OW 7241 1.641 4.832 0.432 + 1890SOL HW1 7242 1.727 4.834 0.380 + 1890SOL HW2 7243 1.655 4.879 0.520 + 1891SOL OW 7244 0.113 4.461 1.597 + 1891SOL HW1 7245 0.201 4.448 1.642 + 1891SOL HW2 7246 0.100 4.558 1.575 + 1892SOL OW 7247 0.613 5.089 0.726 + 1892SOL HW1 7248 0.564 5.002 0.735 + 1892SOL HW2 7249 0.590 5.132 0.639 + 1893SOL OW 7250 1.293 4.952 1.423 + 1893SOL HW1 7251 1.330 4.879 1.365 + 1893SOL HW2 7252 1.345 4.957 1.508 + 1894SOL OW 7253 0.809 3.728 0.502 + 1894SOL HW1 7254 0.849 3.819 0.493 + 1894SOL HW2 7255 0.709 3.736 0.508 + 1895SOL OW 7256 0.197 4.700 1.264 + 1895SOL HW1 7257 0.286 4.655 1.250 + 1895SOL HW2 7258 0.124 4.635 1.245 + 1896SOL OW 7259 1.525 4.723 0.190 + 1896SOL HW1 7260 1.462 4.647 0.203 + 1896SOL HW2 7261 1.573 4.741 0.276 + 1897SOL OW 7262 1.187 5.516 1.616 + 1897SOL HW1 7263 1.211 5.576 1.540 + 1897SOL HW2 7264 1.194 5.421 1.586 + 1898SOL OW 7265 0.317 3.975 1.801 + 1898SOL HW1 7266 0.388 4.046 1.807 + 1898SOL HW2 7267 0.229 4.014 1.829 + 1899SOL OW 7268 1.466 5.141 0.953 + 1899SOL HW1 7269 1.407 5.147 1.033 + 1899SOL HW2 7270 1.451 5.053 0.907 + 1900SOL OW 7271 1.667 5.438 0.572 + 1900SOL HW1 7272 1.626 5.415 0.484 + 1900SOL HW2 7273 1.649 5.364 0.637 + 1901SOL OW 7274 0.598 4.453 0.270 + 1901SOL HW1 7275 0.622 4.522 0.202 + 1901SOL HW2 7276 0.520 4.486 0.324 + 1902SOL OW 7277 1.281 4.069 0.944 + 1902SOL HW1 7278 1.195 4.019 0.931 + 1902SOL HW2 7279 1.343 4.015 1.000 + 1903SOL OW 7280 1.576 5.386 0.307 + 1903SOL HW1 7281 1.665 5.432 0.310 + 1903SOL HW2 7282 1.555 5.362 0.212 + 1904SOL OW 7283 0.807 4.329 1.465 + 1904SOL HW1 7284 0.760 4.326 1.554 + 1904SOL HW2 7285 0.756 4.274 1.399 + 1905SOL OW 7286 1.394 4.193 1.674 + 1905SOL HW1 7287 1.374 4.236 1.762 + 1905SOL HW2 7288 1.472 4.131 1.683 + 1906SOL OW 7289 0.973 4.614 1.572 + 1906SOL HW1 7290 1.019 4.530 1.543 + 1906SOL HW2 7291 0.917 4.648 1.497 + 1907SOL OW 7292 0.991 4.134 1.242 + 1907SOL HW1 7293 0.914 4.168 1.296 + 1907SOL HW2 7294 0.957 4.083 1.163 + 1908SOL OW 7295 1.041 4.425 0.429 + 1908SOL HW1 7296 1.067 4.421 0.525 + 1908SOL HW2 7297 0.956 4.374 0.415 + 1909SOL OW 7298 0.076 4.535 0.789 + 1909SOL HW1 7299 0.175 4.523 0.798 + 1909SOL HW2 7300 0.052 4.630 0.810 + 1910SOL OW 7301 0.130 5.545 1.571 + 1910SOL HW1 7302 0.120 5.530 1.670 + 1910SOL HW2 7303 0.044 5.581 1.535 + 1911SOL OW 7304 0.865 4.072 0.195 + 1911SOL HW1 7305 0.924 4.135 0.146 + 1911SOL HW2 7306 0.884 3.978 0.166 + 1912SOL OW 7307 1.719 4.309 1.831 + 1912SOL HW1 7308 1.693 4.398 1.795 + 1912SOL HW2 7309 1.717 4.241 1.758 + 1913SOL OW 7310 1.362 4.868 0.545 + 1913SOL HW1 7311 1.445 4.839 0.497 + 1913SOL HW2 7312 1.313 4.935 0.489 + 1914SOL OW 7313 0.550 3.920 0.885 + 1914SOL HW1 7314 0.545 3.915 0.985 + 1914SOL HW2 7315 0.552 4.016 0.856 + 1915SOL OW 7316 1.008 5.180 0.477 + 1915SOL HW1 7317 0.962 5.252 0.425 + 1915SOL HW2 7318 1.004 5.200 0.575 + 1916SOL OW 7319 0.351 5.525 0.853 + 1916SOL HW1 7320 0.401 5.439 0.859 + 1916SOL HW2 7321 0.416 5.602 0.850 + 1917SOL OW 7322 1.795 4.790 0.873 + 1917SOL HW1 7323 1.733 4.775 0.797 + 1917SOL HW2 7324 1.743 4.801 0.958 + 1918SOL OW 7325 1.227 5.274 1.506 + 1918SOL HW1 7326 1.233 5.197 1.570 + 1918SOL HW2 7327 1.175 5.248 1.426 + 1919SOL OW 7328 0.321 4.667 0.242 + 1919SOL HW1 7329 0.403 4.706 0.200 + 1919SOL HW2 7330 0.294 4.585 0.193 + 1920SOL OW 7331 1.458 4.459 0.728 + 1920SOL HW1 7332 1.453 4.394 0.803 + 1920SOL HW2 7333 1.538 4.518 0.741 + 1921SOL OW 7334 0.461 4.990 1.727 + 1921SOL HW1 7335 0.411 4.991 1.641 + 1921SOL HW2 7336 0.398 4.972 1.803 + 1922SOL OW 7337 1.111 5.500 0.237 + 1922SOL HW1 7338 1.051 5.438 0.287 + 1922SOL HW2 7339 1.142 5.456 0.152 + 1923SOL OW 7340 0.202 4.009 1.498 + 1923SOL HW1 7341 0.122 4.069 1.485 + 1923SOL HW2 7342 0.192 3.960 1.584 + 1924SOL OW 7343 1.632 5.101 0.081 + 1924SOL HW1 7344 1.600 5.195 0.071 + 1924SOL HW2 7345 1.556 5.038 0.069 + 1925SOL OW 7346 0.464 5.467 0.323 + 1925SOL HW1 7347 0.497 5.506 0.409 + 1925SOL HW2 7348 0.540 5.460 0.258 + 1926SOL OW 7349 1.400 3.831 0.426 + 1926SOL HW1 7350 1.376 3.794 0.336 + 1926SOL HW2 7351 1.499 3.847 0.430 + 1927SOL OW 7352 0.249 5.509 1.241 + 1927SOL HW1 7353 0.306 5.444 1.291 + 1927SOL HW2 7354 0.233 5.476 1.148 + 1928SOL OW 7355 0.940 5.422 0.904 + 1928SOL HW1 7356 1.020 5.365 0.925 + 1928SOL HW2 7357 0.891 5.382 0.827 + 1929SOL OW 7358 0.382 4.424 0.480 + 1929SOL HW1 7359 0.427 4.334 0.477 + 1929SOL HW2 7360 0.288 4.413 0.513 + 1930SOL OW 7361 1.547 3.946 1.729 + 1930SOL HW1 7362 1.542 3.983 1.821 + 1930SOL HW2 7363 1.475 3.877 1.717 + 1931SOL OW 7364 0.614 3.846 0.117 + 1931SOL HW1 7365 0.712 3.824 0.124 + 1931SOL HW2 7366 0.583 3.829 0.024 + 1932SOL OW 7367 0.781 3.988 1.749 + 1932SOL HW1 7368 0.848 3.927 1.792 + 1932SOL HW2 7369 0.708 4.007 1.814 + 1933SOL OW 7370 0.888 5.238 1.195 + 1933SOL HW1 7371 0.865 5.213 1.101 + 1933SOL HW2 7372 0.949 5.169 1.234 + 1934SOL OW 7373 1.351 4.314 1.433 + 1934SOL HW1 7374 1.379 4.271 1.518 + 1934SOL HW2 7375 1.376 4.410 1.434 + 1935SOL OW 7376 0.803 5.126 0.924 + 1935SOL HW1 7377 0.893 5.140 0.882 + 1935SOL HW2 7378 0.732 5.128 0.853 + 1936SOL OW 7379 0.922 4.227 0.899 + 1936SOL HW1 7380 0.897 4.218 0.803 + 1936SOL HW2 7381 0.970 4.145 0.930 + 1937SOL OW 7382 0.539 3.788 0.512 + 1937SOL HW1 7383 0.458 3.789 0.570 + 1937SOL HW2 7384 0.542 3.871 0.457 + 1938SOL OW 7385 1.434 4.912 0.041 + 1938SOL HW1 7386 1.466 4.836 0.098 + 1938SOL HW2 7387 1.342 4.939 0.071 + 1939SOL OW 7388 0.297 3.759 0.171 + 1939SOL HW1 7389 0.346 3.843 0.150 + 1939SOL HW2 7390 0.359 3.694 0.216 + 1940SOL OW 7391 0.935 3.960 0.480 + 1940SOL HW1 7392 0.887 4.001 0.402 + 1940SOL HW2 7393 1.034 3.958 0.461 + 1941SOL OW 7394 1.076 4.407 1.464 + 1941SOL HW1 7395 0.996 4.346 1.467 + 1941SOL HW2 7396 1.157 4.354 1.440 + 1942SOL OW 7397 1.227 5.294 0.793 + 1942SOL HW1 7398 1.248 5.368 0.728 + 1942SOL HW2 7399 1.295 5.294 0.866 + 1943SOL OW 7400 0.459 4.876 0.741 + 1943SOL HW1 7401 0.388 4.849 0.806 + 1943SOL HW2 7402 0.433 4.848 0.648 + 1944SOL OW 7403 1.271 5.521 0.591 + 1944SOL HW1 7404 1.315 5.585 0.527 + 1944SOL HW2 7405 1.221 5.573 0.661 + 1945SOL OW 7406 1.032 4.273 0.016 + 1945SOL HW1 7407 0.991 4.355 -0.023 + 1945SOL HW2 7408 1.096 4.299 0.089 + 1946SOL OW 7409 0.078 4.280 1.386 + 1946SOL HW1 7410 0.170 4.279 1.345 + 1946SOL HW2 7411 0.072 4.354 1.453 + 1947SOL OW 7412 0.561 3.946 1.147 + 1947SOL HW1 7413 0.599 3.862 1.184 + 1947SOL HW2 7414 0.473 3.965 1.191 + 1948SOL OW 7415 0.866 4.178 0.642 + 1948SOL HW1 7416 0.834 4.250 0.580 + 1948SOL HW2 7417 0.890 4.097 0.589 + 1949SOL OW 7418 1.017 3.763 0.753 + 1949SOL HW1 7419 0.945 3.768 0.684 + 1949SOL HW2 7420 0.993 3.694 0.822 + 1950SOL OW 7421 1.429 4.897 0.867 + 1950SOL HW1 7422 1.374 4.813 0.860 + 1950SOL HW2 7423 1.455 4.926 0.775 + 1951SOL OW 7424 1.466 4.314 0.992 + 1951SOL HW1 7425 1.436 4.219 0.999 + 1951SOL HW2 7426 1.539 4.330 1.058 + 1952SOL OW 7427 1.857 4.557 0.377 + 1952SOL HW1 7428 1.899 4.493 0.441 + 1952SOL HW2 7429 1.819 4.506 0.299 + 1953SOL OW 7430 0.488 5.109 0.174 + 1953SOL HW1 7431 0.401 5.094 0.221 + 1953SOL HW2 7432 0.471 5.135 0.079 + 1954SOL OW 7433 1.664 5.004 0.657 + 1954SOL HW1 7434 1.763 5.012 0.671 + 1954SOL HW2 7435 1.619 5.088 0.688 + 1955SOL OW 7436 1.390 4.299 0.078 + 1955SOL HW1 7437 1.336 4.278 0.159 + 1955SOL HW2 7438 1.481 4.258 0.087 + 1956SOL OW 7439 0.527 3.980 0.328 + 1956SOL HW1 7440 0.554 3.921 0.253 + 1956SOL HW2 7441 0.527 4.075 0.297 + 1957SOL OW 7442 1.754 4.947 1.588 + 1957SOL HW1 7443 1.845 4.908 1.575 + 1957SOL HW2 7444 1.762 5.043 1.612 + 1958SOL OW 7445 1.064 5.071 1.340 + 1958SOL HW1 7446 0.984 5.048 1.395 + 1958SOL HW2 7447 1.147 5.045 1.389 + 1959SOL OW 7448 1.592 5.353 1.625 + 1959SOL HW1 7449 1.619 5.387 1.535 + 1959SOL HW2 7450 1.671 5.315 1.671 + 1960SOL OW 7451 1.111 4.919 1.100 + 1960SOL HW1 7452 1.071 4.963 1.181 + 1960SOL HW2 7453 1.070 4.956 1.017 + 1961SOL OW 7454 1.638 4.823 1.079 + 1961SOL HW1 7455 1.643 4.904 1.138 + 1961SOL HW2 7456 1.552 4.825 1.028 + 1962SOL OW 7457 0.915 3.813 1.402 + 1962SOL HW1 7458 0.940 3.793 1.307 + 1962SOL HW2 7459 0.987 3.869 1.444 + 1963SOL OW 7460 0.980 4.840 1.719 + 1963SOL HW1 7461 0.881 4.846 1.729 + 1963SOL HW2 7462 1.003 4.760 1.663 + 1964SOL OW 7463 0.705 4.774 0.368 + 1964SOL HW1 7464 0.691 4.781 0.467 + 1964SOL HW2 7465 0.789 4.723 0.350 + 1965SOL OW 7466 0.410 4.537 1.251 + 1965SOL HW1 7467 0.496 4.549 1.301 + 1965SOL HW2 7468 0.368 4.450 1.278 + 1966SOL OW 7469 1.274 4.110 1.262 + 1966SOL HW1 7470 1.295 4.184 1.326 + 1966SOL HW2 7471 1.185 4.127 1.219 + 1967SOL OW 7472 0.064 5.288 1.331 + 1967SOL HW1 7473 0.018 5.370 1.297 + 1967SOL HW2 7474 0.162 5.307 1.340 + 1968SOL OW 7475 0.367 4.824 0.501 + 1968SOL HW1 7476 0.360 4.907 0.445 + 1968SOL HW2 7477 0.371 4.744 0.441 + 1969SOL OW 7478 0.566 4.261 0.865 + 1969SOL HW1 7479 0.578 4.327 0.791 + 1969SOL HW2 7480 0.612 4.295 0.948 + 1970SOL OW 7481 1.252 5.072 0.388 + 1970SOL HW1 7482 1.302 5.149 0.428 + 1970SOL HW2 7483 1.157 5.074 0.420 + 1971SOL OW 7484 1.272 5.169 1.142 + 1971SOL HW1 7485 1.319 5.182 1.229 + 1971SOL HW2 7486 1.206 5.095 1.151 + 1972SOL OW 7487 1.582 4.363 0.472 + 1972SOL HW1 7488 1.551 4.424 0.545 + 1972SOL HW2 7489 1.632 4.415 0.403 + 1973SOL OW 7490 0.354 5.234 1.329 + 1973SOL HW1 7491 0.333 5.190 1.242 + 1973SOL HW2 7492 0.451 5.260 1.332 + 1974SOL OW 7493 0.402 4.475 1.598 + 1974SOL HW1 7494 0.470 4.530 1.551 + 1974SOL HW2 7495 0.442 4.387 1.625 + 1975SOL OW 7496 1.587 4.503 1.670 + 1975SOL HW1 7497 1.495 4.541 1.665 + 1975SOL HW2 7498 1.647 4.550 1.605 + 1976SOL OW 7499 1.013 3.829 1.770 + 1976SOL HW1 7500 1.019 3.914 1.718 + 1976SOL HW2 7501 1.045 3.753 1.713 + 1977SOL OW 7502 0.504 3.774 1.740 + 1977SOL HW1 7503 0.462 3.717 1.670 + 1977SOL HW2 7504 0.438 3.843 1.772 + 1978SOL OW 7505 0.573 4.594 1.029 + 1978SOL HW1 7506 0.617 4.683 1.020 + 1978SOL HW2 7507 0.510 4.594 1.106 + 1979SOL OW 7508 1.360 4.586 1.045 + 1979SOL HW1 7509 1.285 4.586 0.979 + 1979SOL HW2 7510 1.397 4.494 1.054 + 1980SOL OW 7511 1.209 4.249 0.275 + 1980SOL HW1 7512 1.222 4.165 0.329 + 1980SOL HW2 7513 1.180 4.323 0.335 + 1981SOL OW 7514 0.307 3.937 1.231 + 1981SOL HW1 7515 0.284 3.974 1.321 + 1981SOL HW2 7516 0.277 3.842 1.225 + 1982SOL OW 7517 0.037 5.034 1.282 + 1982SOL HW1 7518 0.090 4.985 1.350 + 1982SOL HW2 7519 0.059 5.132 1.287 + 1983SOL OW 7520 0.732 4.358 1.064 + 1983SOL HW1 7521 0.791 4.332 0.988 + 1983SOL HW2 7522 0.704 4.454 1.053 + 1984SOL OW 7523 1.728 4.659 1.854 + 1984SOL HW1 7524 1.682 4.652 1.765 + 1984SOL HW2 7525 1.666 4.703 1.920 + 1985SOL OW 7526 0.307 3.787 0.618 + 1985SOL HW1 7527 0.296 3.881 0.651 + 1985SOL HW2 7528 0.302 3.724 0.695 + 1986SOL OW 7529 1.622 4.091 0.374 + 1986SOL HW1 7530 1.624 4.015 0.438 + 1986SOL HW2 7531 1.574 4.168 0.414 + 1987SOL OW 7532 1.023 4.490 0.966 + 1987SOL HW1 7533 1.038 4.511 1.062 + 1987SOL HW2 7534 0.993 4.395 0.957 + 1988SOL OW 7535 0.980 5.297 1.700 + 1988SOL HW1 7536 0.960 5.341 1.612 + 1988SOL HW2 7537 1.019 5.206 1.684 + 1989SOL OW 7538 1.859 5.242 1.605 + 1989SOL HW1 7539 1.873 5.269 1.510 + 1989SOL HW2 7540 1.942 5.264 1.658 + 1990SOL OW 7541 0.350 4.622 1.804 + 1990SOL HW1 7542 0.426 4.666 1.852 + 1990SOL HW2 7543 0.385 4.575 1.722 + 1991SOL OW 7544 1.540 3.998 0.125 + 1991SOL HW1 7545 1.479 3.923 0.148 + 1991SOL HW2 7546 1.562 4.050 0.208 + 1992SOL OW 7547 1.303 4.562 0.042 + 1992SOL HW1 7548 1.337 4.469 0.057 + 1992SOL HW2 7549 1.321 4.589 -0.053 + 1993SOL OW 7550 1.068 5.057 0.849 + 1993SOL HW1 7551 1.075 4.973 0.794 + 1993SOL HW2 7552 1.130 5.126 0.813 + 1994SOL OW 7553 0.319 4.534 0.949 + 1994SOL HW1 7554 0.412 4.570 0.954 + 1994SOL HW2 7555 0.313 4.449 1.001 + 1995SOL OW 7556 0.339 4.233 1.006 + 1995SOL HW1 7557 0.287 4.150 0.989 + 1995SOL HW2 7558 0.416 4.238 0.942 + 1996SOL OW 7559 1.138 4.104 1.678 + 1996SOL HW1 7560 1.093 4.167 1.742 + 1996SOL HW2 7561 1.231 4.135 1.661 + 1997SOL OW 7562 1.160 3.931 1.477 + 1997SOL HW1 7563 1.160 3.995 1.554 + 1997SOL HW2 7564 1.188 3.979 1.394 + 1998SOL OW 7565 0.008 5.050 0.200 + 1998SOL HW1 7566 -0.085 5.071 0.169 + 1998SOL HW2 7567 0.018 4.951 0.213 + 1999SOL OW 7568 0.088 5.525 0.927 + 1999SOL HW1 7569 0.046 5.439 0.900 + 1999SOL HW2 7570 0.182 5.528 0.893 + 2000SOL OW 7571 0.504 5.292 0.910 + 2000SOL HW1 7572 0.570 5.366 0.919 + 2000SOL HW2 7573 0.548 5.213 0.868 + 2001SOL OW 7574 1.002 4.520 1.238 + 2001SOL HW1 7575 1.043 4.488 1.324 + 2001SOL HW2 7576 0.906 4.493 1.235 + 2002SOL OW 7577 0.040 4.268 1.114 + 2002SOL HW1 7578 0.125 4.235 1.073 + 2002SOL HW2 7579 0.053 4.283 1.212 + 2003SOL OW 7580 0.189 4.244 1.722 + 2003SOL HW1 7581 0.248 4.204 1.652 + 2003SOL HW2 7582 0.131 4.315 1.681 + 2004SOL OW 7583 1.369 4.674 1.660 + 2004SOL HW1 7584 1.408 4.763 1.680 + 2004SOL HW2 7585 1.379 4.654 1.563 + 2005SOL OW 7586 0.815 4.296 0.325 + 2005SOL HW1 7587 0.822 4.207 0.279 + 2005SOL HW2 7588 0.721 4.330 0.317 + 2006SOL OW 7589 1.657 4.328 1.206 + 2006SOL HW1 7590 1.619 4.259 1.268 + 2006SOL HW2 7591 1.739 4.292 1.162 + 2007SOL OW 7592 0.252 5.288 1.744 + 2007SOL HW1 7593 0.222 5.345 1.820 + 2007SOL HW2 7594 0.245 5.191 1.770 + 2008SOL OW 7595 0.671 4.188 1.269 + 2008SOL HW1 7596 0.637 4.099 1.239 + 2008SOL HW2 7597 0.697 4.242 1.189 + 2009SOL OW 7598 0.930 5.402 1.465 + 2009SOL HW1 7599 0.906 5.384 1.370 + 2009SOL HW2 7600 0.960 5.496 1.475 + 2010SOL OW 7601 0.473 4.224 0.191 + 2010SOL HW1 7602 0.534 4.304 0.195 + 2010SOL HW2 7603 0.378 4.255 0.198 + 2011SOL OW 7604 0.159 4.861 1.466 + 2011SOL HW1 7605 0.181 4.800 1.542 + 2011SOL HW2 7606 0.169 4.812 1.380 + 2012SOL OW 7607 1.347 4.783 1.234 + 2012SOL HW1 7608 1.371 4.720 1.160 + 2012SOL HW2 7609 1.257 4.823 1.216 + 2013SOL OW 7610 1.302 4.579 0.309 + 2013SOL HW1 7611 1.216 4.548 0.351 + 2013SOL HW2 7612 1.298 4.565 0.210 + 2014SOL OW 7613 1.759 5.471 1.154 + 2014SOL HW1 7614 1.820 5.501 1.081 + 2014SOL HW2 7615 1.721 5.382 1.132 + 2015SOL OW 7616 1.252 5.455 1.128 + 2015SOL HW1 7617 1.336 5.460 1.074 + 2015SOL HW2 7618 1.229 5.359 1.146 + 2016SOL OW 7619 0.083 4.982 1.022 + 2016SOL HW1 7620 0.078 4.981 1.122 + 2016SOL HW2 7621 0.000 4.941 0.984 + 2017SOL OW 7622 0.688 5.386 1.716 + 2017SOL HW1 7623 0.632 5.467 1.725 + 2017SOL HW2 7624 0.740 5.390 1.630 + 2018SOL OW 7625 0.903 3.810 0.133 + 2018SOL HW1 7626 0.954 3.811 0.047 + 2018SOL HW2 7627 0.959 3.768 0.204 + 2019SOL OW 7628 1.726 3.859 0.523 + 2019SOL HW1 7629 1.799 3.842 0.456 + 2019SOL HW2 7630 1.695 3.772 0.561 + 2020SOL OW 7631 1.388 5.297 0.477 + 2020SOL HW1 7632 1.455 5.309 0.403 + 2020SOL HW2 7633 1.348 5.386 0.500 + 2021SOL OW 7634 0.130 5.518 1.851 + 2021SOL HW1 7635 0.089 5.444 1.904 + 2021SOL HW2 7636 0.194 5.569 1.909 + 2022SOL OW 7637 1.280 4.651 0.672 + 2022SOL HW1 7638 1.340 4.570 0.674 + 2022SOL HW2 7639 1.320 4.720 0.612 + 2023SOL OW 7640 0.830 4.997 1.422 + 2023SOL HW1 7641 0.825 5.030 1.517 + 2023SOL HW2 7642 0.744 5.016 1.376 + 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1.572 +10066SOL HW131770 6.605 2.668 1.543 +10066SOL HW231771 6.503 2.786 1.497 +10067SOL OW31772 6.577 2.272 1.242 +10067SOL HW131773 6.500 2.306 1.296 +10067SOL HW231774 6.543 2.221 1.163 +10068SOL OW31775 6.627 2.563 0.429 +10068SOL HW131776 6.653 2.559 0.525 +10068SOL HW231777 6.542 2.512 0.415 +10069SOL OW31778 5.662 2.673 0.789 +10069SOL HW131779 5.761 2.661 0.798 +10069SOL HW231780 5.638 2.768 0.810 +10070SOL OW31781 5.716 3.683 1.571 +10070SOL HW131782 5.706 3.668 1.670 +10070SOL HW231783 5.630 3.719 1.535 +10071SOL OW31784 6.451 2.210 0.195 +10071SOL HW131785 6.510 2.273 0.146 +10071SOL HW231786 6.470 2.116 0.166 +10072SOL OW31787 7.305 2.447 1.831 +10072SOL HW131788 7.279 2.536 1.795 +10072SOL HW231789 7.303 2.379 1.758 +10073SOL OW31790 6.948 3.006 0.545 +10073SOL HW131791 7.031 2.977 0.497 +10073SOL HW231792 6.899 3.073 0.489 +10074SOL OW31793 6.136 2.058 0.885 +10074SOL HW131794 6.131 2.053 0.985 +10074SOL HW231795 6.138 2.154 0.856 +10075SOL OW31796 6.594 3.318 0.477 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HW131824 6.083 3.644 0.409 +10084SOL HW231825 6.126 3.598 0.258 +10085SOL OW31826 6.986 1.969 0.426 +10085SOL HW131827 6.962 1.932 0.336 +10085SOL HW231828 7.085 1.985 0.430 +10086SOL OW31829 5.835 3.647 1.241 +10086SOL HW131830 5.892 3.582 1.291 +10086SOL HW231831 5.819 3.614 1.148 +10087SOL OW31832 6.526 3.560 0.904 +10087SOL HW131833 6.606 3.503 0.925 +10087SOL HW231834 6.477 3.520 0.827 +10088SOL OW31835 5.968 2.562 0.480 +10088SOL HW131836 6.013 2.472 0.477 +10088SOL HW231837 5.874 2.551 0.513 +10089SOL OW31838 7.133 2.084 1.729 +10089SOL HW131839 7.128 2.121 1.821 +10089SOL HW231840 7.061 2.015 1.717 +10090SOL OW31841 6.200 1.984 0.117 +10090SOL HW131842 6.298 1.962 0.124 +10090SOL HW231843 6.169 1.967 0.024 +10091SOL OW31844 6.367 2.126 1.749 +10091SOL HW131845 6.434 2.065 1.792 +10091SOL HW231846 6.294 2.145 1.814 +10092SOL OW31847 6.474 3.376 1.195 +10092SOL HW131848 6.451 3.351 1.101 +10092SOL HW231849 6.535 3.307 1.234 +10093SOL OW31850 6.937 2.452 1.433 +10093SOL HW131851 6.965 2.409 1.518 +10093SOL HW231852 6.962 2.548 1.434 +10094SOL OW31853 6.389 3.264 0.924 +10094SOL HW131854 6.479 3.278 0.882 +10094SOL HW231855 6.318 3.266 0.853 +10095SOL OW31856 6.508 2.365 0.899 +10095SOL HW131857 6.483 2.356 0.803 +10095SOL HW231858 6.556 2.283 0.930 +10096SOL OW31859 6.125 1.926 0.512 +10096SOL HW131860 6.044 1.927 0.570 +10096SOL HW231861 6.128 2.009 0.457 +10097SOL OW31862 7.020 3.050 0.041 +10097SOL HW131863 7.052 2.974 0.098 +10097SOL HW231864 6.928 3.077 0.071 +10098SOL OW31865 5.883 1.897 0.171 +10098SOL HW131866 5.932 1.981 0.150 +10098SOL HW231867 5.945 1.832 0.216 +10099SOL OW31868 6.521 2.098 0.480 +10099SOL HW131869 6.473 2.139 0.402 +10099SOL HW231870 6.620 2.096 0.461 +10100SOL OW31871 6.662 2.545 1.464 +10100SOL HW131872 6.582 2.484 1.467 +10100SOL HW231873 6.743 2.492 1.440 +10101SOL OW31874 6.813 3.432 0.793 +10101SOL HW131875 6.834 3.506 0.728 +10101SOL HW231876 6.881 3.432 0.866 +10102SOL OW31877 6.045 3.014 0.741 +10102SOL HW131878 5.974 2.987 0.806 +10102SOL HW231879 6.019 2.986 0.648 +10103SOL OW31880 6.857 3.659 0.591 +10103SOL HW131881 6.901 3.723 0.527 +10103SOL HW231882 6.807 3.711 0.661 +10104SOL OW31883 6.618 2.411 0.016 +10104SOL HW131884 6.577 2.493 -0.023 +10104SOL HW231885 6.682 2.437 0.089 +10105SOL OW31886 5.664 2.418 1.386 +10105SOL HW131887 5.756 2.417 1.345 +10105SOL HW231888 5.658 2.492 1.453 +10106SOL OW31889 6.147 2.084 1.147 +10106SOL HW131890 6.185 2.000 1.184 +10106SOL HW231891 6.059 2.103 1.191 +10107SOL OW31892 6.452 2.316 0.642 +10107SOL HW131893 6.420 2.388 0.580 +10107SOL HW231894 6.476 2.235 0.589 +10108SOL OW31895 6.603 1.901 0.753 +10108SOL HW131896 6.531 1.906 0.684 +10108SOL HW231897 6.579 1.832 0.822 +10109SOL OW31898 7.015 3.035 0.867 +10109SOL HW131899 6.960 2.951 0.860 +10109SOL HW231900 7.041 3.064 0.775 +10110SOL OW31901 7.052 2.452 0.992 +10110SOL HW131902 7.022 2.357 0.999 +10110SOL HW231903 7.125 2.468 1.058 +10111SOL OW31904 7.443 2.695 0.377 +10111SOL HW131905 7.485 2.631 0.441 +10111SOL HW231906 7.405 2.644 0.299 +10112SOL OW31907 6.074 3.247 0.174 +10112SOL HW131908 5.987 3.232 0.221 +10112SOL HW231909 6.057 3.273 0.079 +10113SOL OW31910 6.976 2.437 0.078 +10113SOL HW131911 6.922 2.416 0.159 +10113SOL HW231912 7.067 2.396 0.087 +10114SOL OW31913 6.113 2.118 0.328 +10114SOL HW131914 6.140 2.059 0.253 +10114SOL HW231915 6.113 2.213 0.297 +10115SOL OW31916 6.650 3.209 1.340 +10115SOL HW131917 6.570 3.186 1.395 +10115SOL HW231918 6.733 3.183 1.389 +10116SOL OW31919 7.178 3.491 1.625 +10116SOL HW131920 7.205 3.525 1.535 +10116SOL HW231921 7.257 3.453 1.671 +10117SOL OW31922 6.697 3.057 1.100 +10117SOL HW131923 6.657 3.101 1.181 +10117SOL HW231924 6.656 3.094 1.017 +10118SOL OW31925 7.224 2.961 1.079 +10118SOL HW131926 7.229 3.042 1.138 +10118SOL HW231927 7.138 2.963 1.028 +10119SOL OW31928 6.501 1.951 1.402 +10119SOL HW131929 6.526 1.931 1.307 +10119SOL HW231930 6.573 2.007 1.444 +10120SOL OW31931 6.566 2.978 1.719 +10120SOL HW131932 6.467 2.984 1.729 +10120SOL HW231933 6.589 2.898 1.663 +10121SOL OW31934 6.291 2.912 0.368 +10121SOL HW131935 6.277 2.919 0.467 +10121SOL HW231936 6.375 2.861 0.350 +10122SOL OW31937 5.996 2.675 1.251 +10122SOL HW131938 6.082 2.687 1.301 +10122SOL HW231939 5.954 2.588 1.278 +10123SOL OW31940 6.860 2.248 1.262 +10123SOL HW131941 6.881 2.322 1.326 +10123SOL HW231942 6.771 2.265 1.219 +10124SOL OW31943 5.650 3.426 1.331 +10124SOL HW131944 5.604 3.508 1.297 +10124SOL HW231945 5.748 3.445 1.340 +10125SOL OW31946 5.953 2.962 0.501 +10125SOL HW131947 5.946 3.045 0.445 +10125SOL HW231948 5.957 2.882 0.441 +10126SOL OW31949 6.152 2.399 0.865 +10126SOL HW131950 6.164 2.465 0.791 +10126SOL HW231951 6.198 2.433 0.948 +10127SOL OW31952 6.838 3.210 0.388 +10127SOL HW131953 6.888 3.287 0.428 +10127SOL HW231954 6.743 3.212 0.420 +10128SOL OW31955 6.858 3.307 1.142 +10128SOL HW131956 6.905 3.320 1.229 +10128SOL HW231957 6.792 3.233 1.151 +10129SOL OW31958 7.168 2.501 0.472 +10129SOL HW131959 7.137 2.562 0.545 +10129SOL HW231960 7.218 2.553 0.403 +10130SOL OW31961 5.940 3.372 1.329 +10130SOL HW131962 5.919 3.328 1.242 +10130SOL HW231963 6.037 3.398 1.332 +10131SOL OW31964 5.988 2.613 1.598 +10131SOL HW131965 6.056 2.668 1.551 +10131SOL HW231966 6.028 2.525 1.625 +10132SOL OW31967 7.173 2.641 1.670 +10132SOL HW131968 7.081 2.679 1.665 +10132SOL HW231969 7.233 2.688 1.605 +10133SOL OW31970 6.599 1.967 1.770 +10133SOL HW131971 6.605 2.052 1.718 +10133SOL HW231972 6.631 1.891 1.713 +10134SOL OW31973 6.090 1.912 1.740 +10134SOL HW131974 6.048 1.855 1.670 +10134SOL HW231975 6.024 1.981 1.772 +10135SOL OW31976 6.159 2.732 1.029 +10135SOL HW131977 6.203 2.821 1.020 +10135SOL HW231978 6.096 2.732 1.106 +10136SOL OW31979 6.946 2.724 1.045 +10136SOL HW131980 6.871 2.724 0.979 +10136SOL HW231981 6.983 2.632 1.054 +10137SOL OW31982 6.795 2.387 0.275 +10137SOL HW131983 6.808 2.303 0.329 +10137SOL HW231984 6.766 2.461 0.335 +10138SOL OW31985 5.893 2.075 1.231 +10138SOL HW131986 5.870 2.112 1.321 +10138SOL HW231987 5.863 1.980 1.225 +10139SOL OW31988 5.623 3.172 1.282 +10139SOL HW131989 5.676 3.123 1.350 +10139SOL HW231990 5.645 3.270 1.287 +10140SOL OW31991 6.318 2.496 1.064 +10140SOL HW131992 6.377 2.470 0.988 +10140SOL HW231993 6.290 2.592 1.053 +10141SOL OW31994 5.893 1.925 0.618 +10141SOL HW131995 5.882 2.019 0.651 +10141SOL HW231996 5.888 1.862 0.695 +10142SOL OW31997 7.208 2.229 0.374 +10142SOL HW131998 7.210 2.153 0.438 +10142SOL HW231999 7.160 2.306 0.414 +10143SOL OW32000 6.609 2.628 0.966 +10143SOL HW132001 6.624 2.649 1.062 +10143SOL HW232002 6.579 2.533 0.957 +10144SOL OW32003 6.566 3.435 1.700 +10144SOL HW132004 6.546 3.479 1.612 +10144SOL HW232005 6.605 3.344 1.684 +10145SOL OW32006 5.936 2.760 1.804 +10145SOL HW132007 6.012 2.804 1.852 +10145SOL HW232008 5.971 2.713 1.722 +10146SOL OW32009 7.126 2.136 0.125 +10146SOL HW132010 7.065 2.061 0.148 +10146SOL HW232011 7.148 2.188 0.208 +10147SOL OW32012 6.889 2.700 0.042 +10147SOL HW132013 6.923 2.607 0.057 +10147SOL HW232014 6.907 2.727 -0.053 +10148SOL OW32015 6.654 3.195 0.849 +10148SOL HW132016 6.661 3.111 0.794 +10148SOL HW232017 6.716 3.264 0.813 +10149SOL OW32018 5.905 2.672 0.949 +10149SOL HW132019 5.998 2.708 0.954 +10149SOL HW232020 5.899 2.587 1.001 +10150SOL OW32021 5.925 2.371 1.006 +10150SOL HW132022 5.873 2.288 0.989 +10150SOL HW232023 6.002 2.376 0.942 +10151SOL OW32024 6.724 2.242 1.678 +10151SOL HW132025 6.679 2.305 1.742 +10151SOL HW232026 6.817 2.273 1.661 +10152SOL OW32027 6.746 2.069 1.477 +10152SOL HW132028 6.746 2.133 1.554 +10152SOL HW232029 6.774 2.117 1.394 +10153SOL OW32030 5.594 3.188 0.200 +10153SOL HW132031 5.501 3.209 0.169 +10153SOL HW232032 5.604 3.089 0.213 +10154SOL OW32033 5.674 3.663 0.927 +10154SOL HW132034 5.632 3.577 0.900 +10154SOL HW232035 5.768 3.666 0.893 +10155SOL OW32036 6.090 3.430 0.910 +10155SOL HW132037 6.156 3.504 0.919 +10155SOL HW232038 6.134 3.351 0.868 +10156SOL OW32039 6.588 2.658 1.238 +10156SOL HW132040 6.629 2.626 1.324 +10156SOL HW232041 6.492 2.631 1.235 +10157SOL OW32042 5.626 2.406 1.114 +10157SOL HW132043 5.711 2.373 1.073 +10157SOL HW232044 5.639 2.421 1.212 +10158SOL OW32045 5.775 2.382 1.722 +10158SOL HW132046 5.834 2.342 1.652 +10158SOL HW232047 5.717 2.453 1.681 +10159SOL OW32048 6.955 2.812 1.660 +10159SOL HW132049 6.994 2.901 1.680 +10159SOL HW232050 6.965 2.792 1.563 +10160SOL OW32051 6.401 2.434 0.325 +10160SOL HW132052 6.408 2.345 0.279 +10160SOL HW232053 6.307 2.468 0.317 +10161SOL OW32054 5.838 3.426 1.744 +10161SOL HW132055 5.808 3.483 1.820 +10161SOL HW232056 5.831 3.329 1.770 +10162SOL OW32057 6.257 2.326 1.269 +10162SOL HW132058 6.223 2.237 1.239 +10162SOL HW232059 6.283 2.380 1.189 +10163SOL OW32060 6.516 3.540 1.465 +10163SOL HW132061 6.492 3.522 1.370 +10163SOL HW232062 6.546 3.634 1.475 +10164SOL OW32063 6.059 2.362 0.191 +10164SOL HW132064 6.120 2.442 0.195 +10164SOL HW232065 5.964 2.393 0.198 +10165SOL OW32066 5.745 2.999 1.466 +10165SOL HW132067 5.767 2.938 1.542 +10165SOL HW232068 5.755 2.950 1.380 +10166SOL OW32069 6.933 2.921 1.234 +10166SOL HW132070 6.957 2.858 1.160 +10166SOL HW232071 6.843 2.961 1.216 +10167SOL OW32072 6.888 2.717 0.309 +10167SOL HW132073 6.802 2.686 0.351 +10167SOL HW232074 6.884 2.703 0.210 +10168SOL OW32075 7.345 3.609 1.154 +10168SOL HW132076 7.406 3.639 1.081 +10168SOL HW232077 7.307 3.520 1.132 +10169SOL OW32078 6.838 3.593 1.128 +10169SOL HW132079 6.922 3.598 1.074 +10169SOL HW232080 6.815 3.497 1.146 +10170SOL OW32081 5.669 3.120 1.022 +10170SOL HW132082 5.664 3.119 1.122 +10170SOL HW232083 5.586 3.079 0.984 +10171SOL OW32084 6.274 3.524 1.716 +10171SOL HW132085 6.218 3.605 1.725 +10171SOL HW232086 6.326 3.528 1.630 +10172SOL OW32087 6.489 1.948 0.133 +10172SOL HW132088 6.540 1.949 0.047 +10172SOL HW232089 6.545 1.906 0.204 +10173SOL OW32090 6.974 3.435 0.477 +10173SOL HW132091 7.041 3.447 0.403 +10173SOL HW232092 6.934 3.524 0.500 +10174SOL OW32093 5.716 3.656 1.851 +10174SOL HW132094 5.675 3.582 1.904 +10174SOL HW232095 5.780 3.707 1.909 +10175SOL OW32096 6.866 2.789 0.672 +10175SOL HW132097 6.926 2.708 0.674 +10175SOL HW232098 6.906 2.858 0.612 +10176SOL OW32099 6.416 3.135 1.422 +10176SOL HW132100 6.411 3.168 1.517 +10176SOL HW232101 6.330 3.154 1.376 +10177SOL OW32102 6.258 3.478 0.154 +10177SOL HW132103 6.267 3.488 0.055 +10177SOL HW232104 6.218 3.389 0.175 +10178SOL OW32105 5.849 2.188 0.720 +10178SOL HW132106 5.770 2.239 0.686 +10178SOL HW232107 5.840 2.173 0.818 +10179SOL OW32108 6.780 3.474 0.031 +10179SOL HW132109 6.786 3.381 0.068 +10179SOL HW232110 6.721 3.474 -0.049 +10180SOL OW32111 6.408 2.864 1.372 +10180SOL HW132112 6.448 2.863 1.280 +10180SOL HW232113 6.418 2.956 1.412 +10181SOL OW32114 6.502 2.772 0.291 +10181SOL HW132115 6.565 2.810 0.223 +10181SOL HW232116 6.542 2.689 0.330 +10182SOL OW32117 7.090 3.469 0.044 +10182SOL HW132118 6.998 3.506 0.051 +10182SOL HW232119 7.128 3.489 -0.046 +10183SOL OW32120 5.958 3.150 1.490 +10183SOL HW132121 5.945 3.243 1.456 +10183SOL HW232122 5.874 3.098 1.477 +10184SOL OW32123 6.625 2.960 0.696 +10184SOL HW132124 6.555 2.913 0.750 +10184SOL HW232125 6.684 2.892 0.653 +10185SOL OW32126 6.600 2.098 0.971 +10185SOL HW132127 6.592 2.062 0.878 +10185SOL HW232128 6.598 2.022 1.036 +10186SOL OW32129 6.176 3.349 0.491 +10186SOL HW132130 6.218 3.291 0.421 +10186SOL HW232131 6.132 3.428 0.447 +10187SOL OW32132 5.841 3.210 0.290 +10187SOL HW132133 5.745 3.211 0.263 +10187SOL HW232134 5.853 3.263 0.374 +10188SOL OW32135 5.691 2.875 1.726 +10188SOL HW132136 5.614 2.842 1.780 +10188SOL HW232137 5.776 2.845 1.768 +10189SOL OW32138 6.258 2.065 1.489 +10189SOL HW132139 6.348 2.049 1.449 +10189SOL HW232140 6.266 2.070 1.588 +10190SOL OW32141 5.661 2.207 0.033 +10190SOL HW132142 5.569 2.179 0.004 +10190SOL HW232143 5.692 2.284 -0.023 +10191SOL OW32144 7.026 2.718 1.398 +10191SOL HW132145 6.969 2.770 1.335 +10191SOL HW232146 7.122 2.730 1.374 +10192SOL OW32147 5.658 2.028 0.318 +10192SOL HW132148 5.641 2.111 0.264 +10192SOL HW232149 5.748 1.991 0.296 +10193SOL OW32150 6.769 3.197 0.119 +10193SOL HW132151 6.670 3.186 0.121 +10193SOL HW232152 6.803 3.212 0.212 +10194SOL OW32153 6.199 2.704 1.431 +10194SOL HW132154 6.255 2.785 1.414 +10194SOL HW232155 6.258 2.624 1.434 +10195SOL OW32156 7.079 3.629 0.959 +10195SOL HW132157 7.112 3.693 0.890 +10195SOL HW232158 7.145 3.623 1.034 +10196SOL OW32159 6.302 2.427 1.708 +10196SOL HW132160 6.321 2.492 1.782 +10196SOL HW232161 6.362 2.347 1.717 +10197SOL OW32162 7.036 3.082 1.633 +10197SOL HW132163 7.027 3.072 1.732 +10197SOL HW232164 7.132 3.075 1.607 +10198SOL OW32165 5.976 3.603 1.560 +10198SOL HW132166 5.885 3.644 1.558 +10198SOL HW232167 5.969 3.509 1.592 +10199SOL OW32168 7.260 2.745 1.254 +10199SOL HW132169 7.233 2.656 1.217 +10199SOL HW232170 7.261 2.813 1.181 +10200SOL OW32171 6.811 2.187 0.449 +10200SOL HW132172 6.876 2.113 0.438 +10200SOL HW232173 6.831 2.237 0.533 +10201SOL OW32174 6.180 2.607 0.652 +10201SOL HW132175 6.230 2.692 0.633 +10201SOL HW232176 6.092 2.609 0.604 +10202SOL OW32177 7.316 2.796 1.517 +10202SOL HW132178 7.354 2.887 1.532 +10202SOL HW232179 7.308 2.779 1.418 +10203SOL OW32180 6.445 3.236 0.016 +10203SOL HW132181 6.399 3.251 0.104 +10203SOL HW232182 6.489 3.321 -0.014 +10204SOL OW32183 6.247 3.652 0.953 +10204SOL HW132184 6.201 3.740 0.940 +10204SOL HW232185 6.346 3.664 0.946 +10205SOL OW32186 6.445 2.818 0.861 +10205SOL HW132187 6.499 2.749 0.909 +10205SOL HW232188 6.413 2.887 0.927 +10206SOL OW32189 6.669 2.846 0.087 +10206SOL HW132190 6.646 2.899 0.005 +10206SOL HW232191 6.750 2.790 0.068 +10207SOL OW32192 7.447 3.431 0.851 +10207SOL HW132193 7.376 3.419 0.781 +10207SOL HW232194 7.448 3.352 0.911 +10208SOL OW32195 5.807 3.176 1.844 +10208SOL HW132196 5.742 3.103 1.823 +10208SOL HW232197 5.811 3.190 1.942 +10209SOL OW32198 5.665 3.102 0.653 +10209SOL HW132199 5.664 3.055 0.741 +10209SOL HW232200 5.747 3.074 0.602 +10210SOL OW32201 6.258 3.253 1.624 +10210SOL HW132202 6.180 3.203 1.662 +10210SOL HW232203 6.255 3.348 1.655 +10211SOL OW32204 7.410 2.054 1.227 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6.150 3.140 6.321 +10637SOL HW233484 6.176 3.270 6.225 +10638SOL OW33485 6.879 3.090 7.009 +10638SOL HW133486 6.916 3.017 6.951 +10638SOL HW233487 6.931 3.095 7.094 +10639SOL OW33488 6.395 1.866 6.088 +10639SOL HW133489 6.435 1.957 6.079 +10639SOL HW233490 6.295 1.874 6.094 +10640SOL OW33491 5.783 2.838 6.850 +10640SOL HW133492 5.872 2.793 6.836 +10640SOL HW233493 5.710 2.773 6.831 +10641SOL OW33494 7.111 2.861 5.776 +10641SOL HW133495 7.048 2.785 5.789 +10641SOL HW233496 7.159 2.879 5.862 +10642SOL OW33497 6.773 3.654 7.202 +10642SOL HW133498 6.797 3.714 7.126 +10642SOL HW233499 6.780 3.559 7.172 +10643SOL OW33500 5.903 2.113 7.387 +10643SOL HW133501 5.974 2.184 7.393 +10643SOL HW233502 5.815 2.152 7.415 +10644SOL OW33503 7.052 3.279 6.539 +10644SOL HW133504 6.993 3.285 6.619 +10644SOL HW233505 7.037 3.191 6.493 +10645SOL OW33506 7.253 3.576 6.158 +10645SOL HW133507 7.212 3.553 6.070 +10645SOL HW233508 7.235 3.502 6.223 +10646SOL OW33509 6.184 2.591 5.856 +10646SOL HW133510 6.208 2.660 5.788 +10646SOL HW233511 6.106 2.624 5.910 +10647SOL OW33512 6.867 2.207 6.530 +10647SOL HW133513 6.781 2.157 6.517 +10647SOL HW233514 6.929 2.153 6.586 +10648SOL OW33515 7.162 3.524 5.893 +10648SOL HW133516 7.251 3.570 5.896 +10648SOL HW233517 7.141 3.500 5.798 +10649SOL OW33518 6.393 2.467 7.051 +10649SOL HW133519 6.346 2.464 7.140 +10649SOL HW233520 6.342 2.412 6.985 +10650SOL OW33521 6.559 2.752 7.158 +10650SOL HW133522 6.605 2.668 7.129 +10650SOL HW233523 6.503 2.786 7.083 +10651SOL OW33524 6.577 2.272 6.828 +10651SOL HW133525 6.500 2.306 6.882 +10651SOL HW233526 6.543 2.221 6.749 +10652SOL OW33527 6.627 2.563 6.015 +10652SOL HW133528 6.653 2.559 6.111 +10652SOL HW233529 6.542 2.512 6.001 +10653SOL OW33530 5.662 2.673 6.375 +10653SOL HW133531 5.761 2.661 6.384 +10653SOL HW233532 5.638 2.768 6.396 +10654SOL OW33533 5.716 3.683 7.157 +10654SOL HW133534 5.706 3.668 7.256 +10654SOL HW233535 5.630 3.719 7.121 +10655SOL OW33536 6.451 2.210 5.781 +10655SOL HW133537 6.510 2.273 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HW233592 6.294 2.145 7.400 +10674SOL OW33593 6.474 3.376 6.781 +10674SOL HW133594 6.451 3.351 6.687 +10674SOL HW233595 6.535 3.307 6.820 +10675SOL OW33596 6.937 2.452 7.019 +10675SOL HW133597 6.965 2.409 7.104 +10675SOL HW233598 6.962 2.548 7.020 +10676SOL OW33599 6.389 3.264 6.510 +10676SOL HW133600 6.479 3.278 6.468 +10676SOL HW233601 6.318 3.266 6.439 +10677SOL OW33602 6.508 2.365 6.485 +10677SOL HW133603 6.483 2.356 6.389 +10677SOL HW233604 6.556 2.283 6.516 +10678SOL OW33605 6.125 1.926 6.098 +10678SOL HW133606 6.044 1.927 6.156 +10678SOL HW233607 6.128 2.009 6.043 +10679SOL OW33608 7.020 3.050 5.627 +10679SOL HW133609 7.052 2.974 5.684 +10679SOL HW233610 6.928 3.077 5.657 +10680SOL OW33611 5.883 1.897 5.757 +10680SOL HW133612 5.932 1.981 5.736 +10680SOL HW233613 5.945 1.832 5.802 +10681SOL OW33614 6.521 2.098 6.066 +10681SOL HW133615 6.473 2.139 5.988 +10681SOL HW233616 6.620 2.096 6.047 +10682SOL OW33617 6.662 2.545 7.050 +10682SOL HW133618 6.582 2.484 7.053 +10682SOL HW233619 6.743 2.492 7.026 +10683SOL OW33620 6.813 3.432 6.379 +10683SOL HW133621 6.834 3.506 6.314 +10683SOL HW233622 6.881 3.432 6.452 +10684SOL OW33623 6.045 3.014 6.327 +10684SOL HW133624 5.974 2.987 6.392 +10684SOL HW233625 6.019 2.986 6.234 +10685SOL OW33626 6.857 3.659 6.177 +10685SOL HW133627 6.901 3.723 6.113 +10685SOL HW233628 6.807 3.711 6.247 +10686SOL OW33629 6.618 2.411 5.602 +10686SOL HW133630 6.577 2.493 5.563 +10686SOL HW233631 6.682 2.437 5.675 +10687SOL OW33632 5.664 2.418 6.972 +10687SOL HW133633 5.756 2.417 6.931 +10687SOL HW233634 5.658 2.492 7.039 +10688SOL OW33635 6.147 2.084 6.733 +10688SOL HW133636 6.185 2.000 6.770 +10688SOL HW233637 6.059 2.103 6.777 +10689SOL OW33638 6.452 2.316 6.228 +10689SOL HW133639 6.420 2.388 6.166 +10689SOL HW233640 6.476 2.235 6.175 +10690SOL OW33641 6.603 1.901 6.339 +10690SOL HW133642 6.531 1.906 6.270 +10690SOL HW233643 6.579 1.832 6.408 +10691SOL OW33644 7.015 3.035 6.453 +10691SOL HW133645 6.960 2.951 6.446 +10691SOL HW233646 7.041 3.064 6.361 +10692SOL OW33647 7.052 2.452 6.578 +10692SOL HW133648 7.022 2.357 6.585 +10692SOL HW233649 7.125 2.468 6.644 +10693SOL OW33650 7.443 2.695 5.963 +10693SOL HW133651 7.485 2.631 6.027 +10693SOL HW233652 7.405 2.644 5.885 +10694SOL OW33653 6.074 3.247 5.760 +10694SOL HW133654 5.987 3.232 5.807 +10694SOL HW233655 6.057 3.273 5.665 +10695SOL OW33656 6.976 2.437 5.664 +10695SOL HW133657 6.922 2.416 5.745 +10695SOL HW233658 7.067 2.396 5.673 +10696SOL OW33659 6.113 2.118 5.914 +10696SOL HW133660 6.140 2.059 5.839 +10696SOL HW233661 6.113 2.213 5.883 +10697SOL OW33662 6.650 3.209 6.926 +10697SOL HW133663 6.570 3.186 6.981 +10697SOL HW233664 6.733 3.183 6.975 +10698SOL OW33665 6.697 3.057 6.686 +10698SOL HW133666 6.657 3.101 6.767 +10698SOL HW233667 6.656 3.094 6.603 +10699SOL OW33668 7.224 2.961 6.665 +10699SOL HW133669 7.229 3.042 6.724 +10699SOL HW233670 7.138 2.963 6.614 +10700SOL OW33671 6.501 1.951 6.988 +10700SOL HW133672 6.526 1.931 6.893 +10700SOL HW233673 6.573 2.007 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OW33728 5.893 1.925 6.204 +10719SOL HW133729 5.882 2.019 6.237 +10719SOL HW233730 5.888 1.862 6.281 +10720SOL OW33731 7.208 2.229 5.960 +10720SOL HW133732 7.210 2.153 6.024 +10720SOL HW233733 7.160 2.306 6.000 +10721SOL OW33734 6.609 2.628 6.552 +10721SOL HW133735 6.624 2.649 6.648 +10721SOL HW233736 6.579 2.533 6.543 +10722SOL OW33737 7.126 2.136 5.711 +10722SOL HW133738 7.065 2.061 5.734 +10722SOL HW233739 7.148 2.188 5.794 +10723SOL OW33740 6.889 2.700 5.628 +10723SOL HW133741 6.923 2.607 5.643 +10723SOL HW233742 6.907 2.727 5.533 +10724SOL OW33743 6.654 3.195 6.435 +10724SOL HW133744 6.661 3.111 6.380 +10724SOL HW233745 6.716 3.264 6.399 +10725SOL OW33746 5.905 2.672 6.535 +10725SOL HW133747 5.998 2.708 6.540 +10725SOL HW233748 5.899 2.587 6.587 +10726SOL OW33749 5.925 2.371 6.592 +10726SOL HW133750 5.873 2.288 6.575 +10726SOL HW233751 6.002 2.376 6.528 +10727SOL OW33752 6.746 2.069 7.063 +10727SOL HW133753 6.746 2.133 7.140 +10727SOL HW233754 6.774 2.117 6.980 +10728SOL OW33755 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7.008 +10746SOL HW133810 6.411 3.168 7.103 +10746SOL HW233811 6.330 3.154 6.962 +10747SOL OW33812 6.258 3.478 5.740 +10747SOL HW133813 6.267 3.488 5.641 +10747SOL HW233814 6.218 3.389 5.761 +10748SOL OW33815 5.849 2.188 6.306 +10748SOL HW133816 5.770 2.239 6.272 +10748SOL HW233817 5.840 2.173 6.404 +10749SOL OW33818 6.780 3.474 5.617 +10749SOL HW133819 6.786 3.381 5.654 +10749SOL HW233820 6.721 3.474 5.537 +10750SOL OW33821 6.408 2.864 6.958 +10750SOL HW133822 6.448 2.863 6.866 +10750SOL HW233823 6.418 2.956 6.998 +10751SOL OW33824 6.502 2.772 5.877 +10751SOL HW133825 6.565 2.810 5.809 +10751SOL HW233826 6.542 2.689 5.916 +10752SOL OW33827 7.090 3.469 5.630 +10752SOL HW133828 6.998 3.506 5.637 +10752SOL HW233829 7.128 3.489 5.540 +10753SOL OW33830 5.958 3.150 7.076 +10753SOL HW133831 5.945 3.243 7.042 +10753SOL HW233832 5.874 3.098 7.063 +10754SOL OW33833 6.625 2.960 6.282 +10754SOL HW133834 6.555 2.913 6.336 +10754SOL HW233835 6.684 2.892 6.239 +10755SOL OW33836 6.600 2.098 6.557 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HW133864 6.255 2.785 7.000 +10764SOL HW233865 6.258 2.624 7.020 +10765SOL OW33866 7.079 3.629 6.545 +10765SOL HW133867 7.112 3.693 6.476 +10765SOL HW233868 7.145 3.623 6.620 +10766SOL OW33869 6.302 2.427 7.294 +10766SOL HW133870 6.321 2.492 7.368 +10766SOL HW233871 6.362 2.347 7.303 +10767SOL OW33872 5.976 3.603 7.146 +10767SOL HW133873 5.885 3.644 7.144 +10767SOL HW233874 5.969 3.509 7.178 +10768SOL OW33875 7.260 2.745 6.840 +10768SOL HW133876 7.233 2.656 6.803 +10768SOL HW233877 7.261 2.813 6.767 +10769SOL OW33878 6.811 2.187 6.035 +10769SOL HW133879 6.876 2.113 6.024 +10769SOL HW233880 6.831 2.237 6.119 +10770SOL OW33881 6.180 2.607 6.238 +10770SOL HW133882 6.230 2.692 6.219 +10770SOL HW233883 6.092 2.609 6.190 +10771SOL OW33884 7.316 2.796 7.103 +10771SOL HW133885 7.354 2.887 7.118 +10771SOL HW233886 7.308 2.779 7.004 +10772SOL OW33887 6.445 3.236 5.602 +10772SOL HW133888 6.399 3.251 5.690 +10772SOL HW233889 6.489 3.321 5.572 +10773SOL OW33890 6.247 3.652 6.539 +10773SOL HW133891 6.201 3.740 6.526 +10773SOL HW233892 6.346 3.664 6.532 +10774SOL OW33893 6.445 2.818 6.447 +10774SOL HW133894 6.499 2.749 6.495 +10774SOL HW233895 6.413 2.887 6.513 +10775SOL OW33896 6.669 2.846 5.673 +10775SOL HW133897 6.646 2.899 5.591 +10775SOL HW233898 6.750 2.790 5.654 +10776SOL OW33899 7.447 3.431 6.437 +10776SOL HW133900 7.376 3.419 6.367 +10776SOL HW233901 7.448 3.352 6.497 +10777SOL OW33902 5.665 3.102 6.239 +10777SOL HW133903 5.664 3.055 6.327 +10777SOL HW233904 5.747 3.074 6.188 +10778SOL OW33905 6.258 3.253 7.210 +10778SOL HW133906 6.180 3.203 7.248 +10778SOL HW233907 6.255 3.348 7.241 +10779SOL OW33908 7.410 2.054 6.813 +10779SOL HW133909 7.406 1.964 6.857 +10779SOL HW233910 7.413 2.043 6.714 +10780SOL OW33911 6.014 2.286 6.106 +10780SOL HW133912 6.044 2.214 6.044 +10780SOL HW233913 5.975 2.246 6.189 +10781SOL OW33914 5.903 2.409 6.866 +10781SOL HW133915 5.941 2.350 6.938 +10781SOL HW233916 5.943 2.383 6.778 +10782SOL OW33917 6.398 3.448 6.273 +10782SOL HW133918 6.430 3.458 6.179 +10782SOL HW233919 6.319 3.386 6.275 +10783SOL OW33920 7.010 2.076 6.698 +10783SOL HW133921 7.062 2.011 6.753 +10783SOL HW233922 6.961 2.139 6.759 +10784SOL OW33923 6.587 1.896 6.740 +10784SOL HW133924 6.524 1.824 6.709 +10784SOL HW233925 6.680 1.860 6.740 +10785SOL OW33926 6.356 3.192 5.887 +10785SOL HW133927 6.310 3.105 5.904 +10785SOL HW233928 6.447 3.189 5.928 +10786SOL OW33929 6.204 3.429 6.870 +10786SOL HW133930 6.199 3.511 6.927 +10786SOL HW233931 6.293 3.426 6.825 +10787SOL OW33932 6.938 1.914 5.754 +10787SOL HW133933 6.973 1.873 5.670 +10787SOL HW233934 6.848 1.876 5.774 +10788SOL OW33935 6.886 2.315 6.277 +10788SOL HW133936 6.827 2.395 6.281 +10788SOL HW233937 6.901 2.280 6.370 +10789SOL OW33938 7.179 2.083 6.468 +10789SOL HW133939 7.095 2.082 6.522 +10789SOL HW233940 7.181 2.166 6.412 +10790SOL OW33941 5.625 2.939 5.886 +10790SOL HW133942 5.724 2.928 5.877 +10790SOL HW233943 5.585 2.853 5.918 +10791SOL OW33944 6.461 3.508 5.923 +10791SOL HW133945 6.384 3.473 5.869 +10791SOL HW233946 6.429 3.579 5.985 +10792SOL OW33947 5.816 4.352 0.113 +10792SOL HW133948 5.723 4.350 0.150 +10792SOL HW233949 5.817 4.313 0.021 +10793SOL OW33950 5.811 3.999 0.996 +10793SOL HW133951 5.846 3.982 1.088 +10793SOL HW233952 5.723 3.954 0.984 +10794SOL OW33953 5.605 4.092 0.647 +10794SOL HW133954 5.523 4.135 0.686 +10794SOL HW233955 5.577 4.019 0.584 +10795SOL OW33956 6.155 4.999 1.165 +10795SOL HW133957 6.062 4.992 1.128 +10795SOL HW233958 6.166 5.088 1.209 +10796SOL OW33959 7.141 5.235 0.703 +10796SOL HW133960 7.084 5.219 0.784 +10796SOL HW233961 7.082 5.245 0.623 +10797SOL OW33962 6.721 4.427 0.717 +10797SOL HW133963 6.778 4.505 0.692 +10797SOL HW233964 6.661 4.453 0.793 +10798SOL OW33965 7.341 4.331 0.231 +10798SOL HW133966 7.329 4.318 0.132 +10798SOL HW233967 7.311 4.250 0.280 +10799SOL OW33968 6.354 4.868 1.023 +10799SOL HW133969 6.276 4.885 1.083 +10799SOL HW233970 6.388 4.955 0.987 +10800SOL OW33971 6.436 4.522 1.823 +10800SOL HW133972 6.432 4.598 1.888 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HW234000 5.771 4.879 0.941 +10810SOL OW34001 6.206 5.510 1.439 +10810SOL HW134002 6.114 5.493 1.474 +10810SOL HW234003 6.234 5.602 1.465 +10811SOL OW34004 6.192 4.688 0.123 +10811SOL HW134005 6.199 4.772 0.069 +10811SOL HW234006 6.238 4.701 0.211 +10812SOL OW34007 7.180 3.838 1.480 +10812SOL HW134008 7.162 3.905 1.408 +10812SOL HW234009 7.177 3.884 1.569 +10813SOL OW34010 5.708 4.367 0.563 +10813SOL HW134011 5.663 4.279 0.580 +10813SOL HW234012 5.707 4.421 0.647 +10814SOL OW34013 5.613 5.320 0.117 +10814SOL HW134014 5.594 5.224 0.138 +10814SOL HW234015 5.580 5.378 0.192 +10815SOL OW34016 7.275 4.646 0.612 +10815SOL HW134017 7.370 4.617 0.620 +10815SOL HW234018 7.267 4.711 0.537 +10816SOL OW34019 5.699 4.461 1.597 +10816SOL HW134020 5.787 4.448 1.642 +10816SOL HW234021 5.686 4.558 1.575 +10817SOL OW34022 6.199 5.089 0.726 +10817SOL HW134023 6.150 5.002 0.735 +10817SOL HW234024 6.176 5.132 0.639 +10818SOL OW34025 6.879 4.952 1.423 +10818SOL HW134026 6.916 4.879 1.365 +10818SOL HW234027 6.931 4.957 1.508 +10819SOL OW34028 6.395 3.728 0.502 +10819SOL HW134029 6.435 3.819 0.493 +10819SOL HW234030 6.295 3.736 0.508 +10820SOL OW34031 5.783 4.700 1.264 +10820SOL HW134032 5.872 4.655 1.250 +10820SOL HW234033 5.710 4.635 1.245 +10821SOL OW34034 7.111 4.723 0.190 +10821SOL HW134035 7.048 4.647 0.203 +10821SOL HW234036 7.159 4.741 0.276 +10822SOL OW34037 6.773 5.516 1.616 +10822SOL HW134038 6.797 5.576 1.540 +10822SOL HW234039 6.780 5.421 1.586 +10823SOL OW34040 5.903 3.975 1.801 +10823SOL HW134041 5.974 4.046 1.807 +10823SOL HW234042 5.815 4.014 1.829 +10824SOL OW34043 7.052 5.141 0.953 +10824SOL HW134044 6.993 5.147 1.033 +10824SOL HW234045 7.037 5.053 0.907 +10825SOL OW34046 7.253 5.438 0.572 +10825SOL HW134047 7.212 5.415 0.484 +10825SOL HW234048 7.235 5.364 0.637 +10826SOL OW34049 6.184 4.453 0.270 +10826SOL HW134050 6.208 4.522 0.202 +10826SOL HW234051 6.106 4.486 0.324 +10827SOL OW34052 6.867 4.069 0.944 +10827SOL HW134053 6.781 4.019 0.931 +10827SOL HW234054 6.929 4.015 1.000 +10828SOL OW34055 7.162 5.386 0.307 +10828SOL HW134056 7.251 5.432 0.310 +10828SOL HW234057 7.141 5.362 0.212 +10829SOL OW34058 6.393 4.329 1.465 +10829SOL HW134059 6.346 4.326 1.554 +10829SOL HW234060 6.342 4.274 1.399 +10830SOL OW34061 6.980 4.193 1.674 +10830SOL HW134062 6.960 4.236 1.762 +10830SOL HW234063 7.058 4.131 1.683 +10831SOL OW34064 6.559 4.614 1.572 +10831SOL HW134065 6.605 4.530 1.543 +10831SOL HW234066 6.503 4.648 1.497 +10832SOL OW34067 6.577 4.134 1.242 +10832SOL HW134068 6.500 4.168 1.296 +10832SOL HW234069 6.543 4.083 1.163 +10833SOL OW34070 6.627 4.425 0.429 +10833SOL HW134071 6.653 4.421 0.525 +10833SOL HW234072 6.542 4.374 0.415 +10834SOL OW34073 5.662 4.535 0.789 +10834SOL HW134074 5.761 4.523 0.798 +10834SOL HW234075 5.638 4.630 0.810 +10835SOL OW34076 5.716 5.545 1.571 +10835SOL HW134077 5.706 5.530 1.670 +10835SOL HW234078 5.630 5.581 1.535 +10836SOL OW34079 6.451 4.072 0.195 +10836SOL HW134080 6.510 4.135 0.146 +10836SOL HW234081 6.470 3.978 0.166 +10837SOL OW34082 7.305 4.309 1.831 +10837SOL HW134083 7.279 4.398 1.795 +10837SOL HW234084 7.303 4.241 1.758 +10838SOL OW34085 6.948 4.868 0.545 +10838SOL HW134086 7.031 4.839 0.497 +10838SOL HW234087 6.899 4.935 0.489 +10839SOL OW34088 6.136 3.920 0.885 +10839SOL HW134089 6.131 3.915 0.985 +10839SOL HW234090 6.138 4.016 0.856 +10840SOL OW34091 6.594 5.180 0.477 +10840SOL HW134092 6.548 5.252 0.425 +10840SOL HW234093 6.590 5.200 0.575 +10841SOL OW34094 5.937 5.525 0.853 +10841SOL HW134095 5.987 5.439 0.859 +10841SOL HW234096 6.002 5.602 0.850 +10842SOL OW34097 7.381 4.790 0.873 +10842SOL HW134098 7.319 4.775 0.797 +10842SOL HW234099 7.329 4.801 0.958 +10843SOL OW34100 6.813 5.274 1.506 +10843SOL HW134101 6.819 5.197 1.570 +10843SOL HW234102 6.761 5.248 1.426 +10844SOL OW34103 5.907 4.667 0.242 +10844SOL HW134104 5.989 4.706 0.200 +10844SOL HW234105 5.880 4.585 0.193 +10845SOL OW34106 7.044 4.459 0.728 +10845SOL HW134107 7.039 4.394 0.803 +10845SOL HW234108 7.124 4.518 0.741 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OW34136 6.200 3.846 0.117 +10855SOL HW134137 6.298 3.824 0.124 +10855SOL HW234138 6.169 3.829 0.024 +10856SOL OW34139 6.367 3.988 1.749 +10856SOL HW134140 6.434 3.927 1.792 +10856SOL HW234141 6.294 4.007 1.814 +10857SOL OW34142 6.474 5.238 1.195 +10857SOL HW134143 6.451 5.213 1.101 +10857SOL HW234144 6.535 5.169 1.234 +10858SOL OW34145 6.937 4.314 1.433 +10858SOL HW134146 6.965 4.271 1.518 +10858SOL HW234147 6.962 4.410 1.434 +10859SOL OW34148 6.389 5.126 0.924 +10859SOL HW134149 6.479 5.140 0.882 +10859SOL HW234150 6.318 5.128 0.853 +10860SOL OW34151 6.508 4.227 0.899 +10860SOL HW134152 6.483 4.218 0.803 +10860SOL HW234153 6.556 4.145 0.930 +10861SOL OW34154 6.125 3.788 0.512 +10861SOL HW134155 6.044 3.789 0.570 +10861SOL HW234156 6.128 3.871 0.457 +10862SOL OW34157 7.020 4.912 0.041 +10862SOL HW134158 7.052 4.836 0.098 +10862SOL HW234159 6.928 4.939 0.071 +10863SOL OW34160 5.883 3.759 0.171 +10863SOL HW134161 5.932 3.843 0.150 +10863SOL HW234162 5.945 3.694 0.216 +10864SOL OW34163 6.521 3.960 0.480 +10864SOL HW134164 6.473 4.001 0.402 +10864SOL HW234165 6.620 3.958 0.461 +10865SOL OW34166 6.662 4.407 1.464 +10865SOL HW134167 6.582 4.346 1.467 +10865SOL HW234168 6.743 4.354 1.440 +10866SOL OW34169 6.813 5.294 0.793 +10866SOL HW134170 6.834 5.368 0.728 +10866SOL HW234171 6.881 5.294 0.866 +10867SOL OW34172 6.045 4.876 0.741 +10867SOL HW134173 5.974 4.849 0.806 +10867SOL HW234174 6.019 4.848 0.648 +10868SOL OW34175 6.857 5.521 0.591 +10868SOL HW134176 6.901 5.585 0.527 +10868SOL HW234177 6.807 5.573 0.661 +10869SOL OW34178 6.618 4.273 0.016 +10869SOL HW134179 6.577 4.355 -0.023 +10869SOL HW234180 6.682 4.299 0.089 +10870SOL OW34181 5.664 4.280 1.386 +10870SOL HW134182 5.756 4.279 1.345 +10870SOL HW234183 5.658 4.354 1.453 +10871SOL OW34184 6.147 3.946 1.147 +10871SOL HW134185 6.185 3.862 1.184 +10871SOL HW234186 6.059 3.965 1.191 +10872SOL OW34187 6.452 4.178 0.642 +10872SOL HW134188 6.420 4.250 0.580 +10872SOL HW234189 6.476 4.097 0.589 +10873SOL OW34190 6.603 3.763 0.753 +10873SOL HW134191 6.531 3.768 0.684 +10873SOL HW234192 6.579 3.694 0.822 +10874SOL OW34193 7.015 4.897 0.867 +10874SOL HW134194 6.960 4.813 0.860 +10874SOL HW234195 7.041 4.926 0.775 +10875SOL OW34196 7.052 4.314 0.992 +10875SOL HW134197 7.022 4.219 0.999 +10875SOL HW234198 7.125 4.330 1.058 +10876SOL OW34199 7.443 4.557 0.377 +10876SOL HW134200 7.485 4.493 0.441 +10876SOL HW234201 7.405 4.506 0.299 +10877SOL OW34202 6.074 5.109 0.174 +10877SOL HW134203 5.987 5.094 0.221 +10877SOL HW234204 6.057 5.135 0.079 +10878SOL OW34205 6.976 4.299 0.078 +10878SOL HW134206 6.922 4.278 0.159 +10878SOL HW234207 7.067 4.258 0.087 +10879SOL OW34208 6.113 3.980 0.328 +10879SOL HW134209 6.140 3.921 0.253 +10879SOL HW234210 6.113 4.075 0.297 +10880SOL OW34211 6.650 5.071 1.340 +10880SOL HW134212 6.570 5.048 1.395 +10880SOL HW234213 6.733 5.045 1.389 +10881SOL OW34214 7.178 5.353 1.625 +10881SOL HW134215 7.205 5.387 1.535 +10881SOL HW234216 7.257 5.315 1.671 +10882SOL OW34217 6.697 4.919 1.100 +10882SOL HW134218 6.657 4.963 1.181 +10882SOL HW234219 6.656 4.956 1.017 +10883SOL OW34220 7.224 4.823 1.079 +10883SOL HW134221 7.229 4.904 1.138 +10883SOL HW234222 7.138 4.825 1.028 +10884SOL OW34223 6.501 3.813 1.402 +10884SOL HW134224 6.526 3.793 1.307 +10884SOL HW234225 6.573 3.869 1.444 +10885SOL OW34226 6.566 4.840 1.719 +10885SOL HW134227 6.467 4.846 1.729 +10885SOL HW234228 6.589 4.760 1.663 +10886SOL OW34229 6.291 4.774 0.368 +10886SOL HW134230 6.277 4.781 0.467 +10886SOL HW234231 6.375 4.723 0.350 +10887SOL OW34232 5.996 4.537 1.251 +10887SOL HW134233 6.082 4.549 1.301 +10887SOL HW234234 5.954 4.450 1.278 +10888SOL OW34235 6.860 4.110 1.262 +10888SOL HW134236 6.881 4.184 1.326 +10888SOL HW234237 6.771 4.127 1.219 +10889SOL OW34238 5.650 5.288 1.331 +10889SOL HW134239 5.604 5.370 1.297 +10889SOL HW234240 5.748 5.307 1.340 +10890SOL OW34241 5.953 4.824 0.501 +10890SOL HW134242 5.946 4.907 0.445 +10890SOL HW234243 5.957 4.744 0.441 +10891SOL OW34244 6.152 4.261 0.865 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5.071 0.169 +10918SOL HW234327 5.604 4.951 0.213 +10919SOL OW34328 5.674 5.525 0.927 +10919SOL HW134329 5.632 5.439 0.900 +10919SOL HW234330 5.768 5.528 0.893 +10920SOL OW34331 6.090 5.292 0.910 +10920SOL HW134332 6.156 5.366 0.919 +10920SOL HW234333 6.134 5.213 0.868 +10921SOL OW34334 6.588 4.520 1.238 +10921SOL HW134335 6.629 4.488 1.324 +10921SOL HW234336 6.492 4.493 1.235 +10922SOL OW34337 5.626 4.268 1.114 +10922SOL HW134338 5.711 4.235 1.073 +10922SOL HW234339 5.639 4.283 1.212 +10923SOL OW34340 5.775 4.244 1.722 +10923SOL HW134341 5.834 4.204 1.652 +10923SOL HW234342 5.717 4.315 1.681 +10924SOL OW34343 6.955 4.674 1.660 +10924SOL HW134344 6.994 4.763 1.680 +10924SOL HW234345 6.965 4.654 1.563 +10925SOL OW34346 6.401 4.296 0.325 +10925SOL HW134347 6.408 4.207 0.279 +10925SOL HW234348 6.307 4.330 0.317 +10926SOL OW34349 5.838 5.288 1.744 +10926SOL HW134350 5.808 5.345 1.820 +10926SOL HW234351 5.831 5.191 1.770 +10927SOL OW34352 6.257 4.188 1.269 +10927SOL HW134353 6.223 4.099 1.239 +10927SOL HW234354 6.283 4.242 1.189 +10928SOL OW34355 6.516 5.402 1.465 +10928SOL HW134356 6.492 5.384 1.370 +10928SOL HW234357 6.546 5.496 1.475 +10929SOL OW34358 6.059 4.224 0.191 +10929SOL HW134359 6.120 4.304 0.195 +10929SOL HW234360 5.964 4.255 0.198 +10930SOL OW34361 5.745 4.861 1.466 +10930SOL HW134362 5.767 4.800 1.542 +10930SOL HW234363 5.755 4.812 1.380 +10931SOL OW34364 6.933 4.783 1.234 +10931SOL HW134365 6.957 4.720 1.160 +10931SOL HW234366 6.843 4.823 1.216 +10932SOL OW34367 6.888 4.579 0.309 +10932SOL HW134368 6.802 4.548 0.351 +10932SOL HW234369 6.884 4.565 0.210 +10933SOL OW34370 7.345 5.471 1.154 +10933SOL HW134371 7.406 5.501 1.081 +10933SOL HW234372 7.307 5.382 1.132 +10934SOL OW34373 6.838 5.455 1.128 +10934SOL HW134374 6.922 5.460 1.074 +10934SOL HW234375 6.815 5.359 1.146 +10935SOL OW34376 5.669 4.982 1.022 +10935SOL HW134377 5.664 4.981 1.122 +10935SOL HW234378 5.586 4.941 0.984 +10936SOL OW34379 6.274 5.386 1.716 +10936SOL HW134380 6.218 5.467 1.725 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HW234408 6.418 4.818 1.412 +10946SOL OW34409 6.502 4.634 0.291 +10946SOL HW134410 6.565 4.672 0.223 +10946SOL HW234411 6.542 4.551 0.330 +10947SOL OW34412 7.090 5.331 0.044 +10947SOL HW134413 6.998 5.368 0.051 +10947SOL HW234414 7.128 5.351 -0.046 +10948SOL OW34415 5.958 5.012 1.490 +10948SOL HW134416 5.945 5.105 1.456 +10948SOL HW234417 5.874 4.960 1.477 +10949SOL OW34418 6.625 4.822 0.696 +10949SOL HW134419 6.555 4.775 0.750 +10949SOL HW234420 6.684 4.754 0.653 +10950SOL OW34421 6.600 3.960 0.971 +10950SOL HW134422 6.592 3.924 0.878 +10950SOL HW234423 6.598 3.884 1.036 +10951SOL OW34424 6.176 5.211 0.491 +10951SOL HW134425 6.218 5.153 0.421 +10951SOL HW234426 6.132 5.290 0.447 +10952SOL OW34427 5.841 5.072 0.290 +10952SOL HW134428 5.745 5.073 0.263 +10952SOL HW234429 5.853 5.125 0.374 +10953SOL OW34430 5.691 4.737 1.726 +10953SOL HW134431 5.614 4.704 1.780 +10953SOL HW234432 5.776 4.707 1.768 +10954SOL OW34433 6.258 3.927 1.489 +10954SOL HW134434 6.348 3.911 1.449 +10954SOL HW234435 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OW34544 5.605 4.092 2.509 +10991SOL HW134545 5.523 4.135 2.548 +10991SOL HW234546 5.577 4.019 2.446 +10992SOL OW34547 6.155 4.999 3.027 +10992SOL HW134548 6.062 4.992 2.990 +10992SOL HW234549 6.166 5.088 3.071 +10993SOL OW34550 7.141 5.235 2.565 +10993SOL HW134551 7.084 5.219 2.646 +10993SOL HW234552 7.082 5.245 2.485 +10994SOL OW34553 6.721 4.427 2.579 +10994SOL HW134554 6.778 4.505 2.554 +10994SOL HW234555 6.661 4.453 2.655 +10995SOL OW34556 7.341 4.331 2.093 +10995SOL HW134557 7.329 4.318 1.994 +10995SOL HW234558 7.311 4.250 2.142 +10996SOL OW34559 6.354 4.868 2.885 +10996SOL HW134560 6.276 4.885 2.945 +10996SOL HW234561 6.388 4.955 2.849 +10997SOL OW34562 6.436 4.522 3.685 +10997SOL HW134563 6.432 4.598 3.750 +10997SOL HW234564 6.458 4.558 3.594 +10998SOL OW34565 6.271 4.736 2.527 +10998SOL HW134566 6.340 4.720 2.597 +10998SOL HW234567 6.198 4.793 2.565 +10999SOL OW34568 6.272 4.885 3.665 +10999SOL HW134569 6.332 4.964 3.679 +10999SOL HW234570 6.186 4.916 3.624 +11000SOL OW34571 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HW134680 6.131 3.915 2.847 +11036SOL HW234681 6.138 4.016 2.718 +11037SOL OW34682 6.594 5.180 2.339 +11037SOL HW134683 6.548 5.252 2.287 +11037SOL HW234684 6.590 5.200 2.437 +11038SOL OW34685 5.937 5.525 2.715 +11038SOL HW134686 5.987 5.439 2.721 +11038SOL HW234687 6.002 5.602 2.712 +11039SOL OW34688 7.381 4.790 2.735 +11039SOL HW134689 7.319 4.775 2.659 +11039SOL HW234690 7.329 4.801 2.820 +11040SOL OW34691 6.813 5.274 3.368 +11040SOL HW134692 6.819 5.197 3.432 +11040SOL HW234693 6.761 5.248 3.288 +11041SOL OW34694 5.907 4.667 2.104 +11041SOL HW134695 5.989 4.706 2.062 +11041SOL HW234696 5.880 4.585 2.055 +11042SOL OW34697 7.044 4.459 2.590 +11042SOL HW134698 7.039 4.394 2.665 +11042SOL HW234699 7.124 4.518 2.603 +11043SOL OW34700 6.047 4.990 3.589 +11043SOL HW134701 5.997 4.991 3.503 +11043SOL HW234702 5.984 4.972 3.665 +11044SOL OW34703 6.697 5.500 2.099 +11044SOL HW134704 6.637 5.438 2.149 +11044SOL HW234705 6.728 5.456 2.014 +11045SOL OW34706 5.788 4.009 3.360 +11045SOL HW134707 5.708 4.069 3.347 +11045SOL HW234708 5.778 3.960 3.446 +11046SOL OW34709 6.050 5.467 2.185 +11046SOL HW134710 6.083 5.506 2.271 +11046SOL HW234711 6.126 5.460 2.120 +11047SOL OW34712 6.986 3.831 2.288 +11047SOL HW134713 6.962 3.794 2.198 +11047SOL HW234714 7.085 3.847 2.292 +11048SOL OW34715 5.835 5.509 3.103 +11048SOL HW134716 5.892 5.444 3.153 +11048SOL HW234717 5.819 5.476 3.010 +11049SOL OW34718 6.526 5.422 2.766 +11049SOL HW134719 6.606 5.365 2.787 +11049SOL HW234720 6.477 5.382 2.689 +11050SOL OW34721 5.968 4.424 2.342 +11050SOL HW134722 6.013 4.334 2.339 +11050SOL HW234723 5.874 4.413 2.375 +11051SOL OW34724 7.133 3.946 3.591 +11051SOL HW134725 7.128 3.983 3.683 +11051SOL HW234726 7.061 3.877 3.579 +11052SOL OW34727 6.200 3.846 1.979 +11052SOL HW134728 6.298 3.824 1.986 +11052SOL HW234729 6.169 3.829 1.886 +11053SOL OW34730 6.367 3.988 3.611 +11053SOL HW134731 6.434 3.927 3.654 +11053SOL HW234732 6.294 4.007 3.676 +11054SOL OW34733 6.474 5.238 3.057 +11054SOL HW134734 6.451 5.213 2.963 +11054SOL HW234735 6.535 5.169 3.096 +11055SOL OW34736 6.937 4.314 3.295 +11055SOL HW134737 6.965 4.271 3.380 +11055SOL HW234738 6.962 4.410 3.296 +11056SOL OW34739 6.389 5.126 2.786 +11056SOL HW134740 6.479 5.140 2.744 +11056SOL HW234741 6.318 5.128 2.715 +11057SOL OW34742 6.508 4.227 2.761 +11057SOL HW134743 6.483 4.218 2.665 +11057SOL HW234744 6.556 4.145 2.792 +11058SOL OW34745 6.125 3.788 2.374 +11058SOL HW134746 6.044 3.789 2.432 +11058SOL HW234747 6.128 3.871 2.319 +11059SOL OW34748 7.020 4.912 1.903 +11059SOL HW134749 7.052 4.836 1.960 +11059SOL HW234750 6.928 4.939 1.933 +11060SOL OW34751 5.883 3.759 2.033 +11060SOL HW134752 5.932 3.843 2.012 +11060SOL HW234753 5.945 3.694 2.078 +11061SOL OW34754 6.521 3.960 2.342 +11061SOL HW134755 6.473 4.001 2.264 +11061SOL HW234756 6.620 3.958 2.323 +11062SOL OW34757 6.662 4.407 3.326 +11062SOL HW134758 6.582 4.346 3.329 +11062SOL HW234759 6.743 4.354 3.302 +11063SOL OW34760 6.813 5.294 2.655 +11063SOL HW134761 6.834 5.368 2.590 +11063SOL HW234762 6.881 5.294 2.728 +11064SOL OW34763 6.045 4.876 2.603 +11064SOL HW134764 5.974 4.849 2.668 +11064SOL HW234765 6.019 4.848 2.510 +11065SOL OW34766 6.857 5.521 2.453 +11065SOL HW134767 6.901 5.585 2.389 +11065SOL HW234768 6.807 5.573 2.523 +11066SOL OW34769 6.618 4.273 1.878 +11066SOL HW134770 6.577 4.355 1.839 +11066SOL HW234771 6.682 4.299 1.951 +11067SOL OW34772 5.664 4.280 3.248 +11067SOL HW134773 5.756 4.279 3.207 +11067SOL HW234774 5.658 4.354 3.315 +11068SOL OW34775 6.147 3.946 3.009 +11068SOL HW134776 6.185 3.862 3.046 +11068SOL HW234777 6.059 3.965 3.053 +11069SOL OW34778 6.452 4.178 2.504 +11069SOL HW134779 6.420 4.250 2.442 +11069SOL HW234780 6.476 4.097 2.451 +11070SOL OW34781 6.603 3.763 2.615 +11070SOL HW134782 6.531 3.768 2.546 +11070SOL HW234783 6.579 3.694 2.684 +11071SOL OW34784 7.015 4.897 2.729 +11071SOL HW134785 6.960 4.813 2.722 +11071SOL HW234786 7.041 4.926 2.637 +11072SOL OW34787 7.052 4.314 2.854 +11072SOL HW134788 7.022 4.219 2.861 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6.792 5.095 3.013 +11091SOL OW34844 7.168 4.363 2.334 +11091SOL HW134845 7.137 4.424 2.407 +11091SOL HW234846 7.218 4.415 2.265 +11092SOL OW34847 5.940 5.234 3.191 +11092SOL HW134848 5.919 5.190 3.104 +11092SOL HW234849 6.037 5.260 3.194 +11093SOL OW34850 5.988 4.475 3.460 +11093SOL HW134851 6.056 4.530 3.413 +11093SOL HW234852 6.028 4.387 3.487 +11094SOL OW34853 7.173 4.503 3.532 +11094SOL HW134854 7.081 4.541 3.527 +11094SOL HW234855 7.233 4.550 3.467 +11095SOL OW34856 6.599 3.829 3.632 +11095SOL HW134857 6.605 3.914 3.580 +11095SOL HW234858 6.631 3.753 3.575 +11096SOL OW34859 6.090 3.774 3.602 +11096SOL HW134860 6.048 3.717 3.532 +11096SOL HW234861 6.024 3.843 3.634 +11097SOL OW34862 6.159 4.594 2.891 +11097SOL HW134863 6.203 4.683 2.882 +11097SOL HW234864 6.096 4.594 2.968 +11098SOL OW34865 6.946 4.586 2.907 +11098SOL HW134866 6.871 4.586 2.841 +11098SOL HW234867 6.983 4.494 2.916 +11099SOL OW34868 6.795 4.249 2.137 +11099SOL HW134869 6.808 4.165 2.191 +11099SOL HW234870 6.766 4.323 2.197 +11100SOL OW34871 5.893 3.937 3.093 +11100SOL HW134872 5.870 3.974 3.183 +11100SOL HW234873 5.863 3.842 3.087 +11101SOL OW34874 5.623 5.034 3.144 +11101SOL HW134875 5.676 4.985 3.212 +11101SOL HW234876 5.645 5.132 3.149 +11102SOL OW34877 6.318 4.358 2.926 +11102SOL HW134878 6.377 4.332 2.850 +11102SOL HW234879 6.290 4.454 2.915 +11103SOL OW34880 5.893 3.787 2.480 +11103SOL HW134881 5.882 3.881 2.513 +11103SOL HW234882 5.888 3.724 2.557 +11104SOL OW34883 7.208 4.091 2.236 +11104SOL HW134884 7.210 4.015 2.300 +11104SOL HW234885 7.160 4.168 2.276 +11105SOL OW34886 6.609 4.490 2.828 +11105SOL HW134887 6.624 4.511 2.924 +11105SOL HW234888 6.579 4.395 2.819 +11106SOL OW34889 6.566 5.297 3.562 +11106SOL HW134890 6.546 5.341 3.474 +11106SOL HW234891 6.605 5.206 3.546 +11107SOL OW34892 5.936 4.622 3.666 +11107SOL HW134893 6.012 4.666 3.714 +11107SOL HW234894 5.971 4.575 3.584 +11108SOL OW34895 7.126 3.998 1.987 +11108SOL HW134896 7.065 3.923 2.010 +11108SOL HW234897 7.148 4.050 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6.866 4.651 2.534 +11136SOL HW134980 6.926 4.570 2.536 +11136SOL HW234981 6.906 4.720 2.474 +11137SOL OW34982 6.416 4.997 3.284 +11137SOL HW134983 6.411 5.030 3.379 +11137SOL HW234984 6.330 5.016 3.238 +11138SOL OW34985 6.258 5.340 2.016 +11138SOL HW134986 6.267 5.350 1.917 +11138SOL HW234987 6.218 5.251 2.037 +11139SOL OW34988 5.849 4.050 2.582 +11139SOL HW134989 5.770 4.101 2.548 +11139SOL HW234990 5.840 4.035 2.680 +11140SOL OW34991 6.780 5.336 1.893 +11140SOL HW134992 6.786 5.243 1.930 +11140SOL HW234993 6.721 5.336 1.813 +11141SOL OW34994 6.408 4.726 3.234 +11141SOL HW134995 6.448 4.725 3.142 +11141SOL HW234996 6.418 4.818 3.274 +11142SOL OW34997 6.502 4.634 2.153 +11142SOL HW134998 6.565 4.672 2.085 +11142SOL HW234999 6.542 4.551 2.192 +11143SOL OW35000 7.090 5.331 1.906 +11143SOL HW135001 6.998 5.368 1.913 +11143SOL HW235002 7.128 5.351 1.816 +11144SOL OW35003 5.958 5.012 3.352 +11144SOL HW135004 5.945 5.105 3.318 +11144SOL HW235005 5.874 4.960 3.339 +11145SOL OW35006 6.625 4.822 2.558 +11145SOL HW135007 6.555 4.775 2.612 +11145SOL HW235008 6.684 4.754 2.515 +11146SOL OW35009 6.600 3.960 2.833 +11146SOL HW135010 6.592 3.924 2.740 +11146SOL HW235011 6.598 3.884 2.898 +11147SOL OW35012 6.176 5.211 2.353 +11147SOL HW135013 6.218 5.153 2.283 +11147SOL HW235014 6.132 5.290 2.309 +11148SOL OW35015 5.841 5.072 2.152 +11148SOL HW135016 5.745 5.073 2.125 +11148SOL HW235017 5.853 5.125 2.236 +11149SOL OW35018 5.691 4.737 3.588 +11149SOL HW135019 5.614 4.704 3.642 +11149SOL HW235020 5.776 4.707 3.630 +11150SOL OW35021 6.258 3.927 3.351 +11150SOL HW135022 6.348 3.911 3.311 +11150SOL HW235023 6.266 3.932 3.450 +11151SOL OW35024 5.661 4.069 1.895 +11151SOL HW135025 5.569 4.041 1.866 +11151SOL HW235026 5.692 4.146 1.839 +11152SOL OW35027 7.026 4.580 3.260 +11152SOL HW135028 6.969 4.632 3.197 +11152SOL HW235029 7.122 4.592 3.236 +11153SOL OW35030 5.658 3.890 2.180 +11153SOL HW135031 5.641 3.973 2.126 +11153SOL HW235032 5.748 3.853 2.158 +11154SOL OW35033 6.769 5.059 1.981 +11154SOL HW135034 6.670 5.048 1.983 +11154SOL HW235035 6.803 5.074 2.074 +11155SOL OW35036 6.199 4.566 3.293 +11155SOL HW135037 6.255 4.647 3.276 +11155SOL HW235038 6.258 4.486 3.296 +11156SOL OW35039 7.079 5.491 2.821 +11156SOL HW135040 7.112 5.555 2.752 +11156SOL HW235041 7.145 5.485 2.896 +11157SOL OW35042 6.302 4.289 3.570 +11157SOL HW135043 6.321 4.354 3.644 +11157SOL HW235044 6.362 4.209 3.579 +11158SOL OW35045 7.036 4.944 3.495 +11158SOL HW135046 7.027 4.934 3.594 +11158SOL HW235047 7.132 4.937 3.469 +11159SOL OW35048 5.976 5.465 3.422 +11159SOL HW135049 5.885 5.506 3.420 +11159SOL HW235050 5.969 5.371 3.454 +11160SOL OW35051 7.260 4.607 3.116 +11160SOL HW135052 7.233 4.518 3.079 +11160SOL HW235053 7.261 4.675 3.043 +11161SOL OW35054 6.811 4.049 2.311 +11161SOL HW135055 6.876 3.975 2.300 +11161SOL HW235056 6.831 4.099 2.395 +11162SOL OW35057 6.180 4.469 2.514 +11162SOL HW135058 6.230 4.554 2.495 +11162SOL HW235059 6.092 4.471 2.466 +11163SOL OW35060 7.316 4.658 3.379 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HW135088 7.406 3.826 3.133 +11172SOL HW235089 7.413 3.905 2.990 +11173SOL OW35090 6.014 4.148 2.382 +11173SOL HW135091 6.044 4.076 2.320 +11173SOL HW235092 5.975 4.108 2.465 +11174SOL OW35093 5.903 4.271 3.142 +11174SOL HW135094 5.941 4.212 3.214 +11174SOL HW235095 5.943 4.245 3.054 +11175SOL OW35096 6.398 5.310 2.549 +11175SOL HW135097 6.430 5.320 2.455 +11175SOL HW235098 6.319 5.248 2.551 +11176SOL OW35099 7.010 3.938 2.974 +11176SOL HW135100 7.062 3.873 3.029 +11176SOL HW235101 6.961 4.001 3.035 +11177SOL OW35102 6.587 3.758 3.016 +11177SOL HW135103 6.524 3.686 2.985 +11177SOL HW235104 6.680 3.722 3.016 +11178SOL OW35105 6.356 5.054 2.163 +11178SOL HW135106 6.310 4.967 2.180 +11178SOL HW235107 6.447 5.051 2.204 +11179SOL OW35108 6.204 5.291 3.146 +11179SOL HW135109 6.199 5.373 3.203 +11179SOL HW235110 6.293 5.288 3.101 +11180SOL OW35111 6.938 3.776 2.030 +11180SOL HW135112 6.973 3.735 1.946 +11180SOL HW235113 6.848 3.738 2.050 +11181SOL OW35114 6.886 4.177 2.553 +11181SOL HW135115 6.827 4.257 2.557 +11181SOL HW235116 6.901 4.142 2.646 +11182SOL OW35117 7.179 3.945 2.744 +11182SOL HW135118 7.095 3.944 2.798 +11182SOL HW235119 7.181 4.028 2.688 +11183SOL OW35120 5.625 4.801 2.162 +11183SOL HW135121 5.724 4.790 2.153 +11183SOL HW235122 5.585 4.715 2.194 +11184SOL OW35123 6.461 5.370 2.199 +11184SOL HW135124 6.384 5.335 2.145 +11184SOL HW235125 6.429 5.441 2.261 +11185SOL OW35126 5.816 4.352 3.837 +11185SOL HW135127 5.723 4.350 3.874 +11185SOL HW235128 5.817 4.313 3.745 +11186SOL OW35129 5.811 3.999 4.720 +11186SOL HW135130 5.846 3.982 4.812 +11186SOL HW235131 5.723 3.954 4.708 +11187SOL OW35132 5.605 4.092 4.371 +11187SOL HW135133 5.523 4.135 4.410 +11187SOL HW235134 5.577 4.019 4.308 +11188SOL OW35135 6.155 4.999 4.889 +11188SOL HW135136 6.062 4.992 4.852 +11188SOL HW235137 6.166 5.088 4.933 +11189SOL OW35138 7.141 5.235 4.427 +11189SOL HW135139 7.084 5.219 4.508 +11189SOL HW235140 7.082 5.245 4.347 +11190SOL OW35141 6.721 4.427 4.441 +11190SOL HW135142 6.778 4.505 4.416 +11190SOL HW235143 6.661 4.453 4.517 +11191SOL OW35144 7.341 4.331 3.955 +11191SOL HW135145 7.329 4.318 3.856 +11191SOL HW235146 7.311 4.250 4.004 +11192SOL OW35147 6.354 4.868 4.747 +11192SOL HW135148 6.276 4.885 4.807 +11192SOL HW235149 6.388 4.955 4.711 +11193SOL OW35150 6.436 4.522 5.547 +11193SOL HW135151 6.432 4.598 5.612 +11193SOL HW235152 6.458 4.558 5.456 +11194SOL OW35153 6.271 4.736 4.389 +11194SOL HW135154 6.340 4.720 4.459 +11194SOL HW235155 6.198 4.793 4.427 +11195SOL OW35156 6.272 4.885 5.527 +11195SOL HW135157 6.332 4.964 5.541 +11195SOL HW235158 6.186 4.916 5.486 +11196SOL OW35159 5.921 5.159 4.785 +11196SOL HW135160 5.843 5.128 4.732 +11196SOL HW235161 5.979 5.217 4.728 +11197SOL OW35162 7.046 5.229 5.063 +11197SOL HW135163 7.070 5.323 5.089 +11197SOL HW235164 7.030 5.175 5.145 +11198SOL OW35165 6.024 4.116 5.223 +11198SOL HW135166 6.106 4.060 5.232 +11198SOL HW235167 5.943 4.058 5.227 +11199SOL OW35168 5.817 5.437 4.207 +11199SOL HW135169 5.851 5.514 4.261 +11199SOL HW235170 5.861 5.437 4.117 +11200SOL OW35171 6.713 5.065 5.414 +11200SOL HW135172 6.760 5.065 5.502 +11200SOL HW235173 6.665 4.978 5.403 +11201SOL OW35174 5.816 5.158 4.262 +11201SOL HW135175 5.790 5.254 4.262 +11201SOL HW235176 5.745 5.104 4.307 +11202SOL OW35177 5.826 4.815 4.610 +11202SOL HW135178 5.840 4.731 4.662 +11202SOL HW235179 5.771 4.879 4.665 +11203SOL OW35180 6.206 5.510 5.163 +11203SOL HW135181 6.114 5.493 5.198 +11203SOL HW235182 6.234 5.602 5.189 +11204SOL OW35183 6.192 4.688 3.847 +11204SOL HW135184 6.199 4.772 3.793 +11204SOL HW235185 6.238 4.701 3.935 +11205SOL OW35186 7.180 3.838 5.204 +11205SOL HW135187 7.162 3.905 5.132 +11205SOL HW235188 7.177 3.884 5.293 +11206SOL OW35189 5.708 4.367 4.287 +11206SOL HW135190 5.663 4.279 4.304 +11206SOL HW235191 5.707 4.421 4.371 +11207SOL OW35192 5.613 5.320 3.841 +11207SOL HW135193 5.594 5.224 3.862 +11207SOL HW235194 5.580 5.378 3.916 +11208SOL OW35195 7.275 4.646 4.336 +11208SOL HW135196 7.370 4.617 4.344 +11208SOL HW235197 7.267 4.711 4.261 +11209SOL OW35198 5.699 4.461 5.321 +11209SOL HW135199 5.787 4.448 5.366 +11209SOL HW235200 5.686 4.558 5.299 +11210SOL OW35201 6.199 5.089 4.450 +11210SOL HW135202 6.150 5.002 4.459 +11210SOL HW235203 6.176 5.132 4.363 +11211SOL OW35204 6.879 4.952 5.147 +11211SOL HW135205 6.916 4.879 5.089 +11211SOL HW235206 6.931 4.957 5.232 +11212SOL OW35207 6.395 3.728 4.226 +11212SOL HW135208 6.435 3.819 4.217 +11212SOL HW235209 6.295 3.736 4.232 +11213SOL OW35210 5.783 4.700 4.988 +11213SOL HW135211 5.872 4.655 4.974 +11213SOL HW235212 5.710 4.635 4.969 +11214SOL OW35213 7.111 4.723 3.914 +11214SOL HW135214 7.048 4.647 3.927 +11214SOL HW235215 7.159 4.741 4.000 +11215SOL OW35216 6.773 5.516 5.340 +11215SOL HW135217 6.797 5.576 5.264 +11215SOL HW235218 6.780 5.421 5.310 +11216SOL OW35219 5.903 3.975 5.525 +11216SOL HW135220 5.974 4.046 5.531 +11216SOL HW235221 5.815 4.014 5.553 +11217SOL OW35222 7.052 5.141 4.677 +11217SOL HW135223 6.993 5.147 4.757 +11217SOL HW235224 7.037 5.053 4.631 +11218SOL OW35225 7.253 5.438 4.296 +11218SOL HW135226 7.212 5.415 4.208 +11218SOL HW235227 7.235 5.364 4.361 +11219SOL OW35228 6.184 4.453 3.994 +11219SOL HW135229 6.208 4.522 3.926 +11219SOL HW235230 6.106 4.486 4.048 +11220SOL OW35231 6.867 4.069 4.668 +11220SOL HW135232 6.781 4.019 4.655 +11220SOL HW235233 6.929 4.015 4.724 +11221SOL OW35234 7.162 5.386 4.031 +11221SOL HW135235 7.251 5.432 4.034 +11221SOL HW235236 7.141 5.362 3.936 +11222SOL OW35237 6.393 4.329 5.189 +11222SOL HW135238 6.346 4.326 5.278 +11222SOL HW235239 6.342 4.274 5.123 +11223SOL OW35240 6.980 4.193 5.398 +11223SOL HW135241 6.960 4.236 5.486 +11223SOL HW235242 7.058 4.131 5.407 +11224SOL OW35243 6.559 4.614 5.296 +11224SOL HW135244 6.605 4.530 5.267 +11224SOL HW235245 6.503 4.648 5.221 +11225SOL OW35246 6.577 4.134 4.966 +11225SOL HW135247 6.500 4.168 5.020 +11225SOL HW235248 6.543 4.083 4.887 +11226SOL OW35249 6.627 4.425 4.153 +11226SOL HW135250 6.653 4.421 4.249 +11226SOL HW235251 6.542 4.374 4.139 +11227SOL OW35252 5.662 4.535 4.513 +11227SOL HW135253 5.761 4.523 4.522 +11227SOL HW235254 5.638 4.630 4.534 +11228SOL OW35255 5.716 5.545 5.295 +11228SOL HW135256 5.706 5.530 5.394 +11228SOL HW235257 5.630 5.581 5.259 +11229SOL OW35258 6.451 4.072 3.919 +11229SOL HW135259 6.510 4.135 3.870 +11229SOL HW235260 6.470 3.978 3.890 +11230SOL OW35261 7.305 4.309 5.555 +11230SOL HW135262 7.279 4.398 5.519 +11230SOL HW235263 7.303 4.241 5.482 +11231SOL OW35264 6.948 4.868 4.269 +11231SOL HW135265 7.031 4.839 4.221 +11231SOL HW235266 6.899 4.935 4.213 +11232SOL OW35267 6.136 3.920 4.609 +11232SOL HW135268 6.131 3.915 4.709 +11232SOL HW235269 6.138 4.016 4.580 +11233SOL OW35270 6.594 5.180 4.201 +11233SOL HW135271 6.548 5.252 4.149 +11233SOL HW235272 6.590 5.200 4.299 +11234SOL OW35273 5.937 5.525 4.577 +11234SOL HW135274 5.987 5.439 4.583 +11234SOL HW235275 6.002 5.602 4.574 +11235SOL OW35276 7.381 4.790 4.597 +11235SOL HW135277 7.319 4.775 4.521 +11235SOL HW235278 7.329 4.801 4.682 +11236SOL OW35279 6.813 5.274 5.230 +11236SOL HW135280 6.819 5.197 5.294 +11236SOL HW235281 6.761 5.248 5.150 +11237SOL OW35282 5.907 4.667 3.966 +11237SOL HW135283 5.989 4.706 3.924 +11237SOL HW235284 5.880 4.585 3.917 +11238SOL OW35285 7.044 4.459 4.452 +11238SOL HW135286 7.039 4.394 4.527 +11238SOL HW235287 7.124 4.518 4.465 +11239SOL OW35288 6.047 4.990 5.451 +11239SOL HW135289 5.997 4.991 5.365 +11239SOL HW235290 5.984 4.972 5.527 +11240SOL OW35291 6.697 5.500 3.961 +11240SOL HW135292 6.637 5.438 4.011 +11240SOL HW235293 6.728 5.456 3.876 +11241SOL OW35294 5.788 4.009 5.222 +11241SOL HW135295 5.708 4.069 5.209 +11241SOL HW235296 5.778 3.960 5.308 +11242SOL OW35297 6.050 5.467 4.047 +11242SOL HW135298 6.083 5.506 4.133 +11242SOL HW235299 6.126 5.460 3.982 +11243SOL OW35300 6.986 3.831 4.150 +11243SOL HW135301 6.962 3.794 4.060 +11243SOL HW235302 7.085 3.847 4.154 +11244SOL OW35303 6.526 5.422 4.628 +11244SOL HW135304 6.606 5.365 4.649 +11244SOL HW235305 6.477 5.382 4.551 +11245SOL OW35306 5.968 4.424 4.204 +11245SOL HW135307 6.013 4.334 4.201 +11245SOL HW235308 5.874 4.413 4.237 +11246SOL OW35309 7.133 3.946 5.453 +11246SOL HW135310 7.128 3.983 5.545 +11246SOL HW235311 7.061 3.877 5.441 +11247SOL OW35312 6.200 3.846 3.841 +11247SOL HW135313 6.298 3.824 3.848 +11247SOL HW235314 6.169 3.829 3.748 +11248SOL OW35315 6.367 3.988 5.473 +11248SOL HW135316 6.434 3.927 5.516 +11248SOL HW235317 6.294 4.007 5.538 +11249SOL OW35318 6.474 5.238 4.919 +11249SOL HW135319 6.451 5.213 4.825 +11249SOL HW235320 6.535 5.169 4.958 +11250SOL OW35321 6.937 4.314 5.157 +11250SOL HW135322 6.965 4.271 5.242 +11250SOL HW235323 6.962 4.410 5.158 +11251SOL OW35324 6.389 5.126 4.648 +11251SOL HW135325 6.479 5.140 4.606 +11251SOL HW235326 6.318 5.128 4.577 +11252SOL OW35327 6.508 4.227 4.623 +11252SOL HW135328 6.483 4.218 4.527 +11252SOL HW235329 6.556 4.145 4.654 +11253SOL OW35330 6.125 3.788 4.236 +11253SOL HW135331 6.044 3.789 4.294 +11253SOL HW235332 6.128 3.871 4.181 +11254SOL OW35333 7.020 4.912 3.765 +11254SOL HW135334 7.052 4.836 3.822 +11254SOL HW235335 6.928 4.939 3.795 +11255SOL OW35336 5.883 3.759 3.895 +11255SOL HW135337 5.932 3.843 3.874 +11255SOL HW235338 5.945 3.694 3.940 +11256SOL OW35339 6.521 3.960 4.204 +11256SOL HW135340 6.473 4.001 4.126 +11256SOL HW235341 6.620 3.958 4.185 +11257SOL OW35342 6.662 4.407 5.188 +11257SOL HW135343 6.582 4.346 5.191 +11257SOL HW235344 6.743 4.354 5.164 +11258SOL OW35345 6.813 5.294 4.517 +11258SOL HW135346 6.834 5.368 4.452 +11258SOL HW235347 6.881 5.294 4.590 +11259SOL OW35348 6.045 4.876 4.465 +11259SOL HW135349 5.974 4.849 4.530 +11259SOL HW235350 6.019 4.848 4.372 +11260SOL OW35351 6.857 5.521 4.315 +11260SOL HW135352 6.901 5.585 4.251 +11260SOL HW235353 6.807 5.573 4.385 +11261SOL OW35354 6.618 4.273 3.740 +11261SOL HW135355 6.577 4.355 3.701 +11261SOL HW235356 6.682 4.299 3.813 +11262SOL OW35357 5.664 4.280 5.110 +11262SOL HW135358 5.756 4.279 5.069 +11262SOL HW235359 5.658 4.354 5.177 +11263SOL OW35360 6.147 3.946 4.871 +11263SOL HW135361 6.185 3.862 4.908 +11263SOL HW235362 6.059 3.965 4.915 +11264SOL OW35363 6.452 4.178 4.366 +11264SOL HW135364 6.420 4.250 4.304 +11264SOL HW235365 6.476 4.097 4.313 +11265SOL OW35366 6.603 3.763 4.477 +11265SOL HW135367 6.531 3.768 4.408 +11265SOL HW235368 6.579 3.694 4.546 +11266SOL OW35369 7.015 4.897 4.591 +11266SOL HW135370 6.960 4.813 4.584 +11266SOL HW235371 7.041 4.926 4.499 +11267SOL OW35372 7.052 4.314 4.716 +11267SOL HW135373 7.022 4.219 4.723 +11267SOL HW235374 7.125 4.330 4.782 +11268SOL OW35375 7.443 4.557 4.101 +11268SOL HW135376 7.485 4.493 4.165 +11268SOL HW235377 7.405 4.506 4.023 +11269SOL OW35378 6.074 5.109 3.898 +11269SOL HW135379 5.987 5.094 3.945 +11269SOL HW235380 6.057 5.135 3.803 +11270SOL OW35381 6.976 4.299 3.802 +11270SOL HW135382 6.922 4.278 3.883 +11270SOL HW235383 7.067 4.258 3.811 +11271SOL OW35384 6.113 3.980 4.052 +11271SOL HW135385 6.140 3.921 3.977 +11271SOL HW235386 6.113 4.075 4.021 +11272SOL OW35387 6.650 5.071 5.064 +11272SOL HW135388 6.570 5.048 5.119 +11272SOL HW235389 6.733 5.045 5.113 +11273SOL OW35390 7.178 5.353 5.349 +11273SOL HW135391 7.205 5.387 5.259 +11273SOL HW235392 7.257 5.315 5.395 +11274SOL OW35393 6.697 4.919 4.824 +11274SOL HW135394 6.657 4.963 4.905 +11274SOL HW235395 6.656 4.956 4.741 +11275SOL OW35396 7.224 4.823 4.803 +11275SOL HW135397 7.229 4.904 4.862 +11275SOL HW235398 7.138 4.825 4.752 +11276SOL OW35399 6.501 3.813 5.126 +11276SOL HW135400 6.526 3.793 5.031 +11276SOL HW235401 6.573 3.869 5.168 +11277SOL OW35402 6.566 4.840 5.443 +11277SOL HW135403 6.467 4.846 5.453 +11277SOL HW235404 6.589 4.760 5.387 +11278SOL OW35405 6.291 4.774 4.092 +11278SOL HW135406 6.277 4.781 4.191 +11278SOL HW235407 6.375 4.723 4.074 +11279SOL OW35408 5.996 4.537 4.975 +11279SOL HW135409 6.082 4.549 5.025 +11279SOL HW235410 5.954 4.450 5.002 +11280SOL OW35411 6.860 4.110 4.986 +11280SOL HW135412 6.881 4.184 5.050 +11280SOL HW235413 6.771 4.127 4.943 +11281SOL OW35414 5.650 5.288 5.055 +11281SOL HW135415 5.604 5.370 5.021 +11281SOL HW235416 5.748 5.307 5.064 +11282SOL OW35417 5.953 4.824 4.225 +11282SOL HW135418 5.946 4.907 4.169 +11282SOL HW235419 5.957 4.744 4.165 +11283SOL OW35420 6.152 4.261 4.589 +11283SOL HW135421 6.164 4.327 4.515 +11283SOL HW235422 6.198 4.295 4.672 +11284SOL OW35423 6.838 5.072 4.112 +11284SOL HW135424 6.888 5.149 4.152 +11284SOL HW235425 6.743 5.074 4.144 +11285SOL OW35426 6.858 5.169 4.866 +11285SOL HW135427 6.905 5.182 4.953 +11285SOL HW235428 6.792 5.095 4.875 +11286SOL OW35429 7.168 4.363 4.196 +11286SOL HW135430 7.137 4.424 4.269 +11286SOL HW235431 7.218 4.415 4.127 +11287SOL OW35432 5.940 5.234 5.053 +11287SOL HW135433 5.919 5.190 4.966 +11287SOL HW235434 6.037 5.260 5.056 +11288SOL OW35435 5.988 4.475 5.322 +11288SOL HW135436 6.056 4.530 5.275 +11288SOL HW235437 6.028 4.387 5.349 +11289SOL OW35438 7.173 4.503 5.394 +11289SOL HW135439 7.081 4.541 5.389 +11289SOL HW235440 7.233 4.550 5.329 +11290SOL OW35441 6.599 3.829 5.494 +11290SOL HW135442 6.605 3.914 5.442 +11290SOL HW235443 6.631 3.753 5.437 +11291SOL OW35444 6.090 3.774 5.464 +11291SOL HW135445 6.048 3.717 5.394 +11291SOL HW235446 6.024 3.843 5.496 +11292SOL OW35447 6.159 4.594 4.753 +11292SOL HW135448 6.203 4.683 4.744 +11292SOL HW235449 6.096 4.594 4.830 +11293SOL OW35450 6.946 4.586 4.769 +11293SOL HW135451 6.871 4.586 4.703 +11293SOL HW235452 6.983 4.494 4.778 +11294SOL OW35453 6.795 4.249 3.999 +11294SOL HW135454 6.808 4.165 4.053 +11294SOL HW235455 6.766 4.323 4.059 +11295SOL OW35456 5.893 3.937 4.955 +11295SOL HW135457 5.870 3.974 5.045 +11295SOL HW235458 5.863 3.842 4.949 +11296SOL OW35459 5.623 5.034 5.006 +11296SOL HW135460 5.676 4.985 5.074 +11296SOL HW235461 5.645 5.132 5.011 +11297SOL OW35462 6.318 4.358 4.788 +11297SOL HW135463 6.377 4.332 4.712 +11297SOL HW235464 6.290 4.454 4.777 +11298SOL OW35465 5.893 3.787 4.342 +11298SOL HW135466 5.882 3.881 4.375 +11298SOL HW235467 5.888 3.724 4.419 +11299SOL OW35468 7.208 4.091 4.098 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HW135496 6.679 4.167 5.466 +11308SOL HW235497 6.817 4.135 5.385 +11309SOL OW35498 6.746 3.931 5.201 +11309SOL HW135499 6.746 3.995 5.278 +11309SOL HW235500 6.774 3.979 5.118 +11310SOL OW35501 5.594 5.050 3.924 +11310SOL HW135502 5.501 5.071 3.893 +11310SOL HW235503 5.604 4.951 3.937 +11311SOL OW35504 5.674 5.525 4.651 +11311SOL HW135505 5.632 5.439 4.624 +11311SOL HW235506 5.768 5.528 4.617 +11312SOL OW35507 6.090 5.292 4.634 +11312SOL HW135508 6.156 5.366 4.643 +11312SOL HW235509 6.134 5.213 4.592 +11313SOL OW35510 6.588 4.520 4.962 +11313SOL HW135511 6.629 4.488 5.048 +11313SOL HW235512 6.492 4.493 4.959 +11314SOL OW35513 5.626 4.268 4.838 +11314SOL HW135514 5.711 4.235 4.797 +11314SOL HW235515 5.639 4.283 4.936 +11315SOL OW35516 5.775 4.244 5.446 +11315SOL HW135517 5.834 4.204 5.376 +11315SOL HW235518 5.717 4.315 5.405 +11316SOL OW35519 6.955 4.674 5.384 +11316SOL HW135520 6.994 4.763 5.404 +11316SOL HW235521 6.965 4.654 5.287 +11317SOL OW35522 6.401 4.296 4.049 +11317SOL HW135523 6.408 4.207 4.003 +11317SOL HW235524 6.307 4.330 4.041 +11318SOL OW35525 5.838 5.288 5.468 +11318SOL HW135526 5.808 5.345 5.544 +11318SOL HW235527 5.831 5.191 5.494 +11319SOL OW35528 6.257 4.188 4.993 +11319SOL HW135529 6.223 4.099 4.963 +11319SOL HW235530 6.283 4.242 4.913 +11320SOL OW35531 6.516 5.402 5.189 +11320SOL HW135532 6.492 5.384 5.094 +11320SOL HW235533 6.546 5.496 5.199 +11321SOL OW35534 6.059 4.224 3.915 +11321SOL HW135535 6.120 4.304 3.919 +11321SOL HW235536 5.964 4.255 3.922 +11322SOL OW35537 5.745 4.861 5.190 +11322SOL HW135538 5.767 4.800 5.266 +11322SOL HW235539 5.755 4.812 5.104 +11323SOL OW35540 6.933 4.783 4.958 +11323SOL HW135541 6.957 4.720 4.884 +11323SOL HW235542 6.843 4.823 4.940 +11324SOL OW35543 6.888 4.579 4.033 +11324SOL HW135544 6.802 4.548 4.075 +11324SOL HW235545 6.884 4.565 3.934 +11325SOL OW35546 7.345 5.471 4.878 +11325SOL HW135547 7.406 5.501 4.805 +11325SOL HW235548 7.307 5.382 4.856 +11326SOL OW35549 6.838 5.455 4.852 +11326SOL HW135550 6.922 5.460 4.798 +11326SOL HW235551 6.815 5.359 4.870 +11327SOL OW35552 5.669 4.982 4.746 +11327SOL HW135553 5.664 4.981 4.846 +11327SOL HW235554 5.586 4.941 4.708 +11328SOL OW35555 6.274 5.386 5.440 +11328SOL HW135556 6.218 5.467 5.449 +11328SOL HW235557 6.326 5.390 5.354 +11329SOL OW35558 6.974 5.297 4.201 +11329SOL HW135559 7.041 5.309 4.127 +11329SOL HW235560 6.934 5.386 4.224 +11330SOL OW35561 5.716 5.518 5.575 +11330SOL HW135562 5.675 5.444 5.628 +11330SOL HW235563 5.780 5.569 5.633 +11331SOL OW35564 6.866 4.651 4.396 +11331SOL HW135565 6.926 4.570 4.398 +11331SOL HW235566 6.906 4.720 4.336 +11332SOL OW35567 6.416 4.997 5.146 +11332SOL HW135568 6.411 5.030 5.241 +11332SOL HW235569 6.330 5.016 5.100 +11333SOL OW35570 6.258 5.340 3.878 +11333SOL HW135571 6.267 5.350 3.779 +11333SOL HW235572 6.218 5.251 3.899 +11334SOL OW35573 5.849 4.050 4.444 +11334SOL HW135574 5.770 4.101 4.410 +11334SOL HW235575 5.840 4.035 4.542 +11335SOL OW35576 6.780 5.336 3.755 +11335SOL HW135577 6.786 5.243 3.792 +11335SOL HW235578 6.721 5.336 3.675 +11336SOL OW35579 6.408 4.726 5.096 +11336SOL HW135580 6.448 4.725 5.004 +11336SOL HW235581 6.418 4.818 5.136 +11337SOL OW35582 6.502 4.634 4.015 +11337SOL HW135583 6.565 4.672 3.947 +11337SOL HW235584 6.542 4.551 4.054 +11338SOL OW35585 7.090 5.331 3.768 +11338SOL HW135586 6.998 5.368 3.775 +11338SOL HW235587 7.128 5.351 3.678 +11339SOL OW35588 5.958 5.012 5.214 +11339SOL HW135589 5.945 5.105 5.180 +11339SOL HW235590 5.874 4.960 5.201 +11340SOL OW35591 6.625 4.822 4.420 +11340SOL HW135592 6.555 4.775 4.474 +11340SOL HW235593 6.684 4.754 4.377 +11341SOL OW35594 6.600 3.960 4.695 +11341SOL HW135595 6.592 3.924 4.602 +11341SOL HW235596 6.598 3.884 4.760 +11342SOL OW35597 6.176 5.211 4.215 +11342SOL HW135598 6.218 5.153 4.145 +11342SOL HW235599 6.132 5.290 4.171 +11343SOL OW35600 5.841 5.072 4.014 +11343SOL HW135601 5.745 5.073 3.987 +11343SOL HW235602 5.853 5.125 4.098 +11344SOL OW35603 5.691 4.737 5.450 +11344SOL HW135604 5.614 4.704 5.504 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HW235632 7.132 4.937 5.331 +11354SOL OW35633 5.976 5.465 5.284 +11354SOL HW135634 5.885 5.506 5.282 +11354SOL HW235635 5.969 5.371 5.316 +11355SOL OW35636 7.260 4.607 4.978 +11355SOL HW135637 7.233 4.518 4.941 +11355SOL HW235638 7.261 4.675 4.905 +11356SOL OW35639 6.811 4.049 4.173 +11356SOL HW135640 6.876 3.975 4.162 +11356SOL HW235641 6.831 4.099 4.257 +11357SOL OW35642 6.180 4.469 4.376 +11357SOL HW135643 6.230 4.554 4.357 +11357SOL HW235644 6.092 4.471 4.328 +11358SOL OW35645 7.316 4.658 5.241 +11358SOL HW135646 7.354 4.749 5.256 +11358SOL HW235647 7.308 4.641 5.142 +11359SOL OW35648 6.445 5.098 3.740 +11359SOL HW135649 6.399 5.113 3.828 +11359SOL HW235650 6.489 5.183 3.710 +11360SOL OW35651 6.247 5.514 4.677 +11360SOL HW135652 6.201 5.602 4.664 +11360SOL HW235653 6.346 5.526 4.670 +11361SOL OW35654 6.445 4.680 4.585 +11361SOL HW135655 6.499 4.611 4.633 +11361SOL HW235656 6.413 4.749 4.651 +11362SOL OW35657 6.669 4.708 3.811 +11362SOL HW135658 6.646 4.761 3.729 +11362SOL HW235659 6.750 4.652 3.792 +11363SOL OW35660 7.447 5.293 4.575 +11363SOL HW135661 7.376 5.281 4.505 +11363SOL HW235662 7.448 5.214 4.635 +11364SOL OW35663 5.807 5.038 5.568 +11364SOL HW135664 5.742 4.965 5.547 +11364SOL HW235665 5.811 5.052 5.666 +11365SOL OW35666 5.665 4.964 4.377 +11365SOL HW135667 5.664 4.917 4.465 +11365SOL HW235668 5.747 4.936 4.326 +11366SOL OW35669 6.258 5.115 5.348 +11366SOL HW135670 6.180 5.065 5.386 +11366SOL HW235671 6.255 5.210 5.379 +11367SOL OW35672 7.410 3.916 4.951 +11367SOL HW135673 7.406 3.826 4.995 +11367SOL HW235674 7.413 3.905 4.852 +11368SOL OW35675 6.014 4.148 4.244 +11368SOL HW135676 6.044 4.076 4.182 +11368SOL HW235677 5.975 4.108 4.327 +11369SOL OW35678 5.903 4.271 5.004 +11369SOL HW135679 5.941 4.212 5.076 +11369SOL HW235680 5.943 4.245 4.916 +11370SOL OW35681 6.398 5.310 4.411 +11370SOL HW135682 6.430 5.320 4.317 +11370SOL HW235683 6.319 5.248 4.413 +11371SOL OW35684 7.010 3.938 4.836 +11371SOL HW135685 7.062 3.873 4.891 +11371SOL HW235686 6.961 4.001 4.897 +11372SOL OW35687 6.587 3.758 4.878 +11372SOL HW135688 6.524 3.686 4.847 +11372SOL HW235689 6.680 3.722 4.878 +11373SOL OW35690 6.356 5.054 4.025 +11373SOL HW135691 6.310 4.967 4.042 +11373SOL HW235692 6.447 5.051 4.066 +11374SOL OW35693 6.204 5.291 5.008 +11374SOL HW135694 6.199 5.373 5.065 +11374SOL HW235695 6.293 5.288 4.963 +11375SOL OW35696 6.938 3.776 3.892 +11375SOL HW135697 6.973 3.735 3.808 +11375SOL HW235698 6.848 3.738 3.912 +11376SOL OW35699 6.886 4.177 4.415 +11376SOL HW135700 6.827 4.257 4.419 +11376SOL HW235701 6.901 4.142 4.508 +11377SOL OW35702 7.179 3.945 4.606 +11377SOL HW135703 7.095 3.944 4.660 +11377SOL HW235704 7.181 4.028 4.550 +11378SOL OW35705 5.625 4.801 4.024 +11378SOL HW135706 5.724 4.790 4.015 +11378SOL HW235707 5.585 4.715 4.056 +11379SOL OW35708 6.461 5.370 4.061 +11379SOL HW135709 6.384 5.335 4.007 +11379SOL HW235710 6.429 5.441 4.123 +11380SOL OW35711 5.816 4.352 5.699 +11380SOL HW135712 5.723 4.350 5.736 +11380SOL HW235713 5.817 4.313 5.607 +11381SOL OW35714 5.811 3.999 6.582 +11381SOL HW135715 5.846 3.982 6.674 +11381SOL HW235716 5.723 3.954 6.570 +11382SOL OW35717 5.605 4.092 6.233 +11382SOL HW135718 5.523 4.135 6.272 +11382SOL HW235719 5.577 4.019 6.170 +11383SOL OW35720 6.155 4.999 6.751 +11383SOL HW135721 6.062 4.992 6.714 +11383SOL HW235722 6.166 5.088 6.795 +11384SOL OW35723 7.141 5.235 6.289 +11384SOL HW135724 7.084 5.219 6.370 +11384SOL HW235725 7.082 5.245 6.209 +11385SOL OW35726 6.721 4.427 6.303 +11385SOL HW135727 6.778 4.505 6.278 +11385SOL HW235728 6.661 4.453 6.379 +11386SOL OW35729 7.341 4.331 5.817 +11386SOL HW135730 7.329 4.318 5.718 +11386SOL HW235731 7.311 4.250 5.866 +11387SOL OW35732 6.354 4.868 6.609 +11387SOL HW135733 6.276 4.885 6.669 +11387SOL HW235734 6.388 4.955 6.573 +11388SOL OW35735 6.436 4.522 7.409 +11388SOL HW135736 6.432 4.598 7.474 +11388SOL HW235737 6.458 4.558 7.318 +11389SOL OW35738 6.271 4.736 6.251 +11389SOL HW135739 6.340 4.720 6.321 +11389SOL HW235740 6.198 4.793 6.289 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OW35768 5.708 4.367 6.149 +11399SOL HW135769 5.663 4.279 6.166 +11399SOL HW235770 5.707 4.421 6.233 +11400SOL OW35771 5.613 5.320 5.703 +11400SOL HW135772 5.594 5.224 5.724 +11400SOL HW235773 5.580 5.378 5.778 +11401SOL OW35774 7.275 4.646 6.198 +11401SOL HW135775 7.370 4.617 6.206 +11401SOL HW235776 7.267 4.711 6.123 +11402SOL OW35777 5.699 4.461 7.183 +11402SOL HW135778 5.787 4.448 7.228 +11402SOL HW235779 5.686 4.558 7.161 +11403SOL OW35780 6.199 5.089 6.312 +11403SOL HW135781 6.150 5.002 6.321 +11403SOL HW235782 6.176 5.132 6.225 +11404SOL OW35783 6.879 4.952 7.009 +11404SOL HW135784 6.916 4.879 6.951 +11404SOL HW235785 6.931 4.957 7.094 +11405SOL OW35786 6.395 3.728 6.088 +11405SOL HW135787 6.435 3.819 6.079 +11405SOL HW235788 6.295 3.736 6.094 +11406SOL OW35789 5.783 4.700 6.850 +11406SOL HW135790 5.872 4.655 6.836 +11406SOL HW235791 5.710 4.635 6.831 +11407SOL OW35792 7.111 4.723 5.776 +11407SOL HW135793 7.048 4.647 5.789 +11407SOL HW235794 7.159 4.741 5.862 +11408SOL OW35795 6.773 5.516 7.202 +11408SOL HW135796 6.797 5.576 7.126 +11408SOL HW235797 6.780 5.421 7.172 +11409SOL OW35798 5.903 3.975 7.387 +11409SOL HW135799 5.974 4.046 7.393 +11409SOL HW235800 5.815 4.014 7.415 +11410SOL OW35801 7.052 5.141 6.539 +11410SOL HW135802 6.993 5.147 6.619 +11410SOL HW235803 7.037 5.053 6.493 +11411SOL OW35804 7.253 5.438 6.158 +11411SOL HW135805 7.212 5.415 6.070 +11411SOL HW235806 7.235 5.364 6.223 +11412SOL OW35807 6.184 4.453 5.856 +11412SOL HW135808 6.208 4.522 5.788 +11412SOL HW235809 6.106 4.486 5.910 +11413SOL OW35810 6.867 4.069 6.530 +11413SOL HW135811 6.781 4.019 6.517 +11413SOL HW235812 6.929 4.015 6.586 +11414SOL OW35813 7.162 5.386 5.893 +11414SOL HW135814 7.251 5.432 5.896 +11414SOL HW235815 7.141 5.362 5.798 +11415SOL OW35816 6.393 4.329 7.051 +11415SOL HW135817 6.346 4.326 7.140 +11415SOL HW235818 6.342 4.274 6.985 +11416SOL OW35819 6.559 4.614 7.158 +11416SOL HW135820 6.605 4.530 7.129 +11416SOL HW235821 6.503 4.648 7.083 +11417SOL OW35822 6.577 4.134 6.828 +11417SOL HW135823 6.500 4.168 6.882 +11417SOL HW235824 6.543 4.083 6.749 +11418SOL OW35825 6.627 4.425 6.015 +11418SOL HW135826 6.653 4.421 6.111 +11418SOL HW235827 6.542 4.374 6.001 +11419SOL OW35828 5.662 4.535 6.375 +11419SOL HW135829 5.761 4.523 6.384 +11419SOL HW235830 5.638 4.630 6.396 +11420SOL OW35831 5.716 5.545 7.157 +11420SOL HW135832 5.706 5.530 7.256 +11420SOL HW235833 5.630 5.581 7.121 +11421SOL OW35834 6.451 4.072 5.781 +11421SOL HW135835 6.510 4.135 5.732 +11421SOL HW235836 6.470 3.978 5.752 +11422SOL OW35837 6.948 4.868 6.131 +11422SOL HW135838 7.031 4.839 6.083 +11422SOL HW235839 6.899 4.935 6.075 +11423SOL OW35840 6.136 3.920 6.471 +11423SOL HW135841 6.131 3.915 6.571 +11423SOL HW235842 6.138 4.016 6.442 +11424SOL OW35843 6.594 5.180 6.063 +11424SOL HW135844 6.548 5.252 6.011 +11424SOL HW235845 6.590 5.200 6.161 +11425SOL OW35846 5.937 5.525 6.439 +11425SOL HW135847 5.987 5.439 6.445 +11425SOL HW235848 6.002 5.602 6.436 +11426SOL OW35849 7.381 4.790 6.459 +11426SOL HW135850 7.319 4.775 6.383 +11426SOL HW235851 7.329 4.801 6.544 +11427SOL OW35852 6.813 5.274 7.092 +11427SOL HW135853 6.819 5.197 7.156 +11427SOL HW235854 6.761 5.248 7.012 +11428SOL OW35855 5.907 4.667 5.828 +11428SOL HW135856 5.989 4.706 5.786 +11428SOL HW235857 5.880 4.585 5.779 +11429SOL OW35858 7.044 4.459 6.314 +11429SOL HW135859 7.039 4.394 6.389 +11429SOL HW235860 7.124 4.518 6.327 +11430SOL OW35861 6.047 4.990 7.313 +11430SOL HW135862 5.997 4.991 7.227 +11430SOL HW235863 5.984 4.972 7.389 +11431SOL OW35864 6.697 5.500 5.823 +11431SOL HW135865 6.637 5.438 5.873 +11431SOL HW235866 6.728 5.456 5.738 +11432SOL OW35867 5.788 4.009 7.084 +11432SOL HW135868 5.708 4.069 7.071 +11432SOL HW235869 5.778 3.960 7.170 +11433SOL OW35870 6.050 5.467 5.909 +11433SOL HW135871 6.083 5.506 5.995 +11433SOL HW235872 6.126 5.460 5.844 +11434SOL OW35873 6.986 3.831 6.012 +11434SOL HW135874 6.962 3.794 5.922 +11434SOL HW235875 7.085 3.847 6.016 +11435SOL OW35876 5.835 5.509 6.827 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HW135904 6.044 3.789 6.156 +11444SOL HW235905 6.128 3.871 6.043 +11445SOL OW35906 7.020 4.912 5.627 +11445SOL HW135907 7.052 4.836 5.684 +11445SOL HW235908 6.928 4.939 5.657 +11446SOL OW35909 5.883 3.759 5.757 +11446SOL HW135910 5.932 3.843 5.736 +11446SOL HW235911 5.945 3.694 5.802 +11447SOL OW35912 6.521 3.960 6.066 +11447SOL HW135913 6.473 4.001 5.988 +11447SOL HW235914 6.620 3.958 6.047 +11448SOL OW35915 6.662 4.407 7.050 +11448SOL HW135916 6.582 4.346 7.053 +11448SOL HW235917 6.743 4.354 7.026 +11449SOL OW35918 6.813 5.294 6.379 +11449SOL HW135919 6.834 5.368 6.314 +11449SOL HW235920 6.881 5.294 6.452 +11450SOL OW35921 6.045 4.876 6.327 +11450SOL HW135922 5.974 4.849 6.392 +11450SOL HW235923 6.019 4.848 6.234 +11451SOL OW35924 6.857 5.521 6.177 +11451SOL HW135925 6.901 5.585 6.113 +11451SOL HW235926 6.807 5.573 6.247 +11452SOL OW35927 6.618 4.273 5.602 +11452SOL HW135928 6.577 4.355 5.563 +11452SOL HW235929 6.682 4.299 5.675 +11453SOL OW35930 5.664 4.280 6.972 +11453SOL HW135931 5.756 4.279 6.931 +11453SOL HW235932 5.658 4.354 7.039 +11454SOL OW35933 6.147 3.946 6.733 +11454SOL HW135934 6.185 3.862 6.770 +11454SOL HW235935 6.059 3.965 6.777 +11455SOL OW35936 6.452 4.178 6.228 +11455SOL HW135937 6.420 4.250 6.166 +11455SOL HW235938 6.476 4.097 6.175 +11456SOL OW35939 6.603 3.763 6.339 +11456SOL HW135940 6.531 3.768 6.270 +11456SOL HW235941 6.579 3.694 6.408 +11457SOL OW35942 7.015 4.897 6.453 +11457SOL HW135943 6.960 4.813 6.446 +11457SOL HW235944 7.041 4.926 6.361 +11458SOL OW35945 7.052 4.314 6.578 +11458SOL HW135946 7.022 4.219 6.585 +11458SOL HW235947 7.125 4.330 6.644 +11459SOL OW35948 7.443 4.557 5.963 +11459SOL HW135949 7.485 4.493 6.027 +11459SOL HW235950 7.405 4.506 5.885 +11460SOL OW35951 6.074 5.109 5.760 +11460SOL HW135952 5.987 5.094 5.807 +11460SOL HW235953 6.057 5.135 5.665 +11461SOL OW35954 6.976 4.299 5.664 +11461SOL HW135955 6.922 4.278 5.745 +11461SOL HW235956 7.067 4.258 5.673 +11462SOL OW35957 6.113 3.980 5.914 +11462SOL HW135958 6.140 3.921 5.839 +11462SOL HW235959 6.113 4.075 5.883 +11463SOL OW35960 6.650 5.071 6.926 +11463SOL HW135961 6.570 5.048 6.981 +11463SOL HW235962 6.733 5.045 6.975 +11464SOL OW35963 6.697 4.919 6.686 +11464SOL HW135964 6.657 4.963 6.767 +11464SOL HW235965 6.656 4.956 6.603 +11465SOL OW35966 7.224 4.823 6.665 +11465SOL HW135967 7.229 4.904 6.724 +11465SOL HW235968 7.138 4.825 6.614 +11466SOL OW35969 6.501 3.813 6.988 +11466SOL HW135970 6.526 3.793 6.893 +11466SOL HW235971 6.573 3.869 7.030 +11467SOL OW35972 6.291 4.774 5.954 +11467SOL HW135973 6.277 4.781 6.053 +11467SOL HW235974 6.375 4.723 5.936 +11468SOL OW35975 5.996 4.537 6.837 +11468SOL HW135976 6.082 4.549 6.887 +11468SOL HW235977 5.954 4.450 6.864 +11469SOL OW35978 6.860 4.110 6.848 +11469SOL HW135979 6.881 4.184 6.912 +11469SOL HW235980 6.771 4.127 6.805 +11470SOL OW35981 5.650 5.288 6.917 +11470SOL HW135982 5.604 5.370 6.883 +11470SOL HW235983 5.748 5.307 6.926 +11471SOL OW35984 5.953 4.824 6.087 +11471SOL HW135985 5.946 4.907 6.031 +11471SOL HW235986 5.957 4.744 6.027 +11472SOL OW35987 6.152 4.261 6.451 +11472SOL HW135988 6.164 4.327 6.377 +11472SOL HW235989 6.198 4.295 6.534 +11473SOL OW35990 6.838 5.072 5.974 +11473SOL HW135991 6.888 5.149 6.014 +11473SOL HW235992 6.743 5.074 6.006 +11474SOL OW35993 6.858 5.169 6.728 +11474SOL HW135994 6.905 5.182 6.815 +11474SOL HW235995 6.792 5.095 6.737 +11475SOL OW35996 7.168 4.363 6.058 +11475SOL HW135997 7.137 4.424 6.131 +11475SOL HW235998 7.218 4.415 5.989 +11476SOL OW35999 5.940 5.234 6.915 +11476SOL HW136000 5.919 5.190 6.828 +11476SOL HW236001 6.037 5.260 6.918 +11477SOL OW36002 5.988 4.475 7.184 +11477SOL HW136003 6.056 4.530 7.137 +11477SOL HW236004 6.028 4.387 7.211 +11478SOL OW36005 7.173 4.503 7.256 +11478SOL HW136006 7.081 4.541 7.251 +11478SOL HW236007 7.233 4.550 7.191 +11479SOL OW36008 6.159 4.594 6.615 +11479SOL HW136009 6.203 4.683 6.606 +11479SOL HW236010 6.096 4.594 6.692 +11480SOL OW36011 6.946 4.586 6.631 +11480SOL HW136012 6.871 4.586 6.565 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HW236040 6.907 4.589 5.533 +11490SOL OW36041 6.654 5.057 6.435 +11490SOL HW136042 6.661 4.973 6.380 +11490SOL HW236043 6.716 5.126 6.399 +11491SOL OW36044 5.905 4.534 6.535 +11491SOL HW136045 5.998 4.570 6.540 +11491SOL HW236046 5.899 4.449 6.587 +11492SOL OW36047 5.925 4.233 6.592 +11492SOL HW136048 5.873 4.150 6.575 +11492SOL HW236049 6.002 4.238 6.528 +11493SOL OW36050 6.746 3.931 7.063 +11493SOL HW136051 6.746 3.995 7.140 +11493SOL HW236052 6.774 3.979 6.980 +11494SOL OW36053 5.594 5.050 5.786 +11494SOL HW136054 5.501 5.071 5.755 +11494SOL HW236055 5.604 4.951 5.799 +11495SOL OW36056 5.674 5.525 6.513 +11495SOL HW136057 5.632 5.439 6.486 +11495SOL HW236058 5.768 5.528 6.479 +11496SOL OW36059 6.090 5.292 6.496 +11496SOL HW136060 6.156 5.366 6.505 +11496SOL HW236061 6.134 5.213 6.454 +11497SOL OW36062 6.588 4.520 6.824 +11497SOL HW136063 6.629 4.488 6.910 +11497SOL HW236064 6.492 4.493 6.821 +11498SOL OW36065 5.626 4.268 6.700 +11498SOL HW136066 5.711 4.235 6.659 +11498SOL HW236067 5.639 4.283 6.798 +11499SOL OW36068 6.401 4.296 5.911 +11499SOL HW136069 6.408 4.207 5.865 +11499SOL HW236070 6.307 4.330 5.903 +11500SOL OW36071 5.838 5.288 7.330 +11500SOL HW136072 5.808 5.345 7.406 +11500SOL HW236073 5.831 5.191 7.356 +11501SOL OW36074 6.257 4.188 6.855 +11501SOL HW136075 6.223 4.099 6.825 +11501SOL HW236076 6.283 4.242 6.775 +11502SOL OW36077 6.516 5.402 7.051 +11502SOL HW136078 6.492 5.384 6.956 +11502SOL HW236079 6.546 5.496 7.061 +11503SOL OW36080 6.059 4.224 5.777 +11503SOL HW136081 6.120 4.304 5.781 +11503SOL HW236082 5.964 4.255 5.784 +11504SOL OW36083 5.745 4.861 7.052 +11504SOL HW136084 5.767 4.800 7.128 +11504SOL HW236085 5.755 4.812 6.966 +11505SOL OW36086 6.933 4.783 6.820 +11505SOL HW136087 6.957 4.720 6.746 +11505SOL HW236088 6.843 4.823 6.802 +11506SOL OW36089 6.888 4.579 5.895 +11506SOL HW136090 6.802 4.548 5.937 +11506SOL HW236091 6.884 4.565 5.796 +11507SOL OW36092 7.345 5.471 6.740 +11507SOL HW136093 7.406 5.501 6.667 +11507SOL HW236094 7.307 5.382 6.718 +11508SOL OW36095 6.838 5.455 6.714 +11508SOL HW136096 6.922 5.460 6.660 +11508SOL HW236097 6.815 5.359 6.732 +11509SOL OW36098 5.669 4.982 6.608 +11509SOL HW136099 5.664 4.981 6.708 +11509SOL HW236100 5.586 4.941 6.570 +11510SOL OW36101 6.974 5.297 6.063 +11510SOL HW136102 7.041 5.309 5.989 +11510SOL HW236103 6.934 5.386 6.086 +11511SOL OW36104 6.866 4.651 6.258 +11511SOL HW136105 6.926 4.570 6.260 +11511SOL HW236106 6.906 4.720 6.198 +11512SOL OW36107 6.416 4.997 7.008 +11512SOL HW136108 6.411 5.030 7.103 +11512SOL HW236109 6.330 5.016 6.962 +11513SOL OW36110 6.258 5.340 5.740 +11513SOL HW136111 6.267 5.350 5.641 +11513SOL HW236112 6.218 5.251 5.761 +11514SOL OW36113 5.849 4.050 6.306 +11514SOL HW136114 5.770 4.101 6.272 +11514SOL HW236115 5.840 4.035 6.404 +11515SOL OW36116 6.780 5.336 5.617 +11515SOL HW136117 6.786 5.243 5.654 +11515SOL HW236118 6.721 5.336 5.537 +11516SOL OW36119 6.408 4.726 6.958 +11516SOL HW136120 6.448 4.725 6.866 +11516SOL HW236121 6.418 4.818 6.998 +11517SOL OW36122 6.502 4.634 5.877 +11517SOL HW136123 6.565 4.672 5.809 +11517SOL HW236124 6.542 4.551 5.916 +11518SOL OW36125 7.090 5.331 5.630 +11518SOL HW136126 6.998 5.368 5.637 +11518SOL HW236127 7.128 5.351 5.540 +11519SOL OW36128 5.958 5.012 7.076 +11519SOL HW136129 5.945 5.105 7.042 +11519SOL HW236130 5.874 4.960 7.063 +11520SOL OW36131 6.625 4.822 6.282 +11520SOL HW136132 6.555 4.775 6.336 +11520SOL HW236133 6.684 4.754 6.239 +11521SOL OW36134 6.600 3.960 6.557 +11521SOL HW136135 6.592 3.924 6.464 +11521SOL HW236136 6.598 3.884 6.622 +11522SOL OW36137 6.176 5.211 6.077 +11522SOL HW136138 6.218 5.153 6.007 +11522SOL HW236139 6.132 5.290 6.033 +11523SOL OW36140 5.841 5.072 5.876 +11523SOL HW136141 5.745 5.073 5.849 +11523SOL HW236142 5.853 5.125 5.960 +11524SOL OW36143 5.691 4.737 7.312 +11524SOL HW136144 5.614 4.704 7.366 +11524SOL HW236145 5.776 4.707 7.354 +11525SOL OW36146 6.258 3.927 7.075 +11525SOL HW136147 6.348 3.911 7.035 +11525SOL HW236148 6.266 3.932 7.174 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OW36176 6.811 4.049 6.035 +11535SOL HW136177 6.876 3.975 6.024 +11535SOL HW236178 6.831 4.099 6.119 +11536SOL OW36179 6.180 4.469 6.238 +11536SOL HW136180 6.230 4.554 6.219 +11536SOL HW236181 6.092 4.471 6.190 +11537SOL OW36182 7.316 4.658 7.103 +11537SOL HW136183 7.354 4.749 7.118 +11537SOL HW236184 7.308 4.641 7.004 +11538SOL OW36185 6.445 5.098 5.602 +11538SOL HW136186 6.399 5.113 5.690 +11538SOL HW236187 6.489 5.183 5.572 +11539SOL OW36188 6.247 5.514 6.539 +11539SOL HW136189 6.201 5.602 6.526 +11539SOL HW236190 6.346 5.526 6.532 +11540SOL OW36191 6.445 4.680 6.447 +11540SOL HW136192 6.499 4.611 6.495 +11540SOL HW236193 6.413 4.749 6.513 +11541SOL OW36194 6.669 4.708 5.673 +11541SOL HW136195 6.646 4.761 5.591 +11541SOL HW236196 6.750 4.652 5.654 +11542SOL OW36197 7.447 5.293 6.437 +11542SOL HW136198 7.376 5.281 6.367 +11542SOL HW236199 7.448 5.214 6.497 +11543SOL OW36200 5.665 4.964 6.239 +11543SOL HW136201 5.664 4.917 6.327 +11543SOL HW236202 5.747 4.936 6.188 +11544SOL OW36203 6.258 5.115 7.210 +11544SOL HW136204 6.180 5.065 7.248 +11544SOL HW236205 6.255 5.210 7.241 +11545SOL OW36206 7.410 3.916 6.813 +11545SOL HW136207 7.406 3.826 6.857 +11545SOL HW236208 7.413 3.905 6.714 +11546SOL OW36209 6.014 4.148 6.106 +11546SOL HW136210 6.044 4.076 6.044 +11546SOL HW236211 5.975 4.108 6.189 +11547SOL OW36212 5.903 4.271 6.866 +11547SOL HW136213 5.941 4.212 6.938 +11547SOL HW236214 5.943 4.245 6.778 +11548SOL OW36215 6.398 5.310 6.273 +11548SOL HW136216 6.430 5.320 6.179 +11548SOL HW236217 6.319 5.248 6.275 +11549SOL OW36218 7.010 3.938 6.698 +11549SOL HW136219 7.062 3.873 6.753 +11549SOL HW236220 6.961 4.001 6.759 +11550SOL OW36221 6.587 3.758 6.740 +11550SOL HW136222 6.524 3.686 6.709 +11550SOL HW236223 6.680 3.722 6.740 +11551SOL OW36224 6.356 5.054 5.887 +11551SOL HW136225 6.310 4.967 5.904 +11551SOL HW236226 6.447 5.051 5.928 +11552SOL OW36227 6.204 5.291 6.870 +11552SOL HW136228 6.199 5.373 6.927 +11552SOL HW236229 6.293 5.288 6.825 +11553SOL OW36230 6.938 3.776 5.754 +11553SOL HW136231 6.973 3.735 5.670 +11553SOL HW236232 6.848 3.738 5.774 +11554SOL OW36233 6.886 4.177 6.277 +11554SOL HW136234 6.827 4.257 6.281 +11554SOL HW236235 6.901 4.142 6.370 +11555SOL OW36236 7.179 3.945 6.468 +11555SOL HW136237 7.095 3.944 6.522 +11555SOL HW236238 7.181 4.028 6.412 +11556SOL OW36239 5.625 4.801 5.886 +11556SOL HW136240 5.724 4.790 5.877 +11556SOL HW236241 5.585 4.715 5.918 +11557SOL OW36242 6.461 5.370 5.923 +11557SOL HW136243 6.384 5.335 5.869 +11557SOL HW236244 6.429 5.441 5.985 +11558SOL OW36245 5.816 6.214 0.113 +11558SOL HW136246 5.723 6.212 0.150 +11558SOL HW236247 5.817 6.175 0.021 +11559SOL OW36248 5.811 5.861 0.996 +11559SOL HW136249 5.846 5.844 1.088 +11559SOL HW236250 5.723 5.816 0.984 +11560SOL OW36251 5.605 5.954 0.647 +11560SOL HW136252 5.523 5.997 0.686 +11560SOL HW236253 5.577 5.881 0.584 +11561SOL OW36254 6.155 6.861 1.165 +11561SOL HW136255 6.062 6.854 1.128 +11561SOL HW236256 6.166 6.950 1.209 +11562SOL OW36257 7.141 7.097 0.703 +11562SOL HW136258 7.084 7.081 0.784 +11562SOL HW236259 7.082 7.107 0.623 +11563SOL OW36260 6.721 6.289 0.717 +11563SOL HW136261 6.778 6.367 0.692 +11563SOL HW236262 6.661 6.315 0.793 +11564SOL OW36263 7.341 6.193 0.231 +11564SOL HW136264 7.329 6.180 0.132 +11564SOL HW236265 7.311 6.112 0.280 +11565SOL OW36266 6.354 6.730 1.023 +11565SOL HW136267 6.276 6.747 1.083 +11565SOL HW236268 6.388 6.817 0.987 +11566SOL OW36269 6.436 6.384 1.823 +11566SOL HW136270 6.432 6.460 1.888 +11566SOL HW236271 6.458 6.420 1.732 +11567SOL OW36272 6.271 6.598 0.665 +11567SOL HW136273 6.340 6.582 0.735 +11567SOL HW236274 6.198 6.655 0.703 +11568SOL OW36275 6.272 6.747 1.803 +11568SOL HW136276 6.332 6.826 1.817 +11568SOL HW236277 6.186 6.778 1.762 +11569SOL OW36278 5.921 7.021 1.061 +11569SOL HW136279 5.843 6.990 1.008 +11569SOL HW236280 5.979 7.079 1.004 +11570SOL OW36281 7.046 7.091 1.339 +11570SOL HW136282 7.070 7.185 1.365 +11570SOL HW236283 7.030 7.037 1.421 +11571SOL OW36284 6.024 5.978 1.499 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HW136312 5.787 6.310 1.642 +11580SOL HW236313 5.686 6.420 1.575 +11581SOL OW36314 6.199 6.951 0.726 +11581SOL HW136315 6.150 6.864 0.735 +11581SOL HW236316 6.176 6.994 0.639 +11582SOL OW36317 6.879 6.814 1.423 +11582SOL HW136318 6.916 6.741 1.365 +11582SOL HW236319 6.931 6.819 1.508 +11583SOL OW36320 6.395 5.590 0.502 +11583SOL HW136321 6.435 5.681 0.493 +11583SOL HW236322 6.295 5.598 0.508 +11584SOL OW36323 5.783 6.562 1.264 +11584SOL HW136324 5.872 6.517 1.250 +11584SOL HW236325 5.710 6.497 1.245 +11585SOL OW36326 7.111 6.585 0.190 +11585SOL HW136327 7.048 6.509 0.203 +11585SOL HW236328 7.159 6.603 0.276 +11586SOL OW36329 5.903 5.837 1.801 +11586SOL HW136330 5.974 5.908 1.807 +11586SOL HW236331 5.815 5.876 1.829 +11587SOL OW36332 7.052 7.003 0.953 +11587SOL HW136333 6.993 7.009 1.033 +11587SOL HW236334 7.037 6.915 0.907 +11588SOL OW36335 7.253 7.300 0.572 +11588SOL HW136336 7.212 7.277 0.484 +11588SOL HW236337 7.235 7.226 0.637 +11589SOL OW36338 6.184 6.315 0.270 +11589SOL HW136339 6.208 6.384 0.202 +11589SOL HW236340 6.106 6.348 0.324 +11590SOL OW36341 6.867 5.931 0.944 +11590SOL HW136342 6.781 5.881 0.931 +11590SOL HW236343 6.929 5.877 1.000 +11591SOL OW36344 7.162 7.248 0.307 +11591SOL HW136345 7.251 7.294 0.310 +11591SOL HW236346 7.141 7.224 0.212 +11592SOL OW36347 6.393 6.191 1.465 +11592SOL HW136348 6.346 6.188 1.554 +11592SOL HW236349 6.342 6.136 1.399 +11593SOL OW36350 6.980 6.055 1.674 +11593SOL HW136351 6.960 6.098 1.762 +11593SOL HW236352 7.058 5.993 1.683 +11594SOL OW36353 6.559 6.476 1.572 +11594SOL HW136354 6.605 6.392 1.543 +11594SOL HW236355 6.503 6.510 1.497 +11595SOL OW36356 6.577 5.996 1.242 +11595SOL HW136357 6.500 6.030 1.296 +11595SOL HW236358 6.543 5.945 1.163 +11596SOL OW36359 6.627 6.287 0.429 +11596SOL HW136360 6.653 6.283 0.525 +11596SOL HW236361 6.542 6.236 0.415 +11597SOL OW36362 5.662 6.397 0.789 +11597SOL HW136363 5.761 6.385 0.798 +11597SOL HW236364 5.638 6.492 0.810 +11598SOL OW36365 5.716 7.407 1.571 +11598SOL HW136366 5.706 7.392 1.670 +11598SOL HW236367 5.630 7.443 1.535 +11599SOL OW36368 6.451 5.934 0.195 +11599SOL HW136369 6.510 5.997 0.146 +11599SOL HW236370 6.470 5.840 0.166 +11600SOL OW36371 7.305 6.171 1.831 +11600SOL HW136372 7.279 6.260 1.795 +11600SOL HW236373 7.303 6.103 1.758 +11601SOL OW36374 6.948 6.730 0.545 +11601SOL HW136375 7.031 6.701 0.497 +11601SOL HW236376 6.899 6.797 0.489 +11602SOL OW36377 6.136 5.782 0.885 +11602SOL HW136378 6.131 5.777 0.985 +11602SOL HW236379 6.138 5.878 0.856 +11603SOL OW36380 6.594 7.042 0.477 +11603SOL HW136381 6.548 7.114 0.425 +11603SOL HW236382 6.590 7.062 0.575 +11604SOL OW36383 5.937 7.387 0.853 +11604SOL HW136384 5.987 7.301 0.859 +11604SOL HW236385 6.002 7.464 0.850 +11605SOL OW36386 7.381 6.652 0.873 +11605SOL HW136387 7.319 6.637 0.797 +11605SOL HW236388 7.329 6.663 0.958 +11606SOL OW36389 6.813 7.136 1.506 +11606SOL HW136390 6.819 7.059 1.570 +11606SOL HW236391 6.761 7.110 1.426 +11607SOL OW36392 5.907 6.529 0.242 +11607SOL HW136393 5.989 6.568 0.200 +11607SOL HW236394 5.880 6.447 0.193 +11608SOL OW36395 7.044 6.321 0.728 +11608SOL HW136396 7.039 6.256 0.803 +11608SOL HW236397 7.124 6.380 0.741 +11609SOL OW36398 6.047 6.852 1.727 +11609SOL HW136399 5.997 6.853 1.641 +11609SOL HW236400 5.984 6.834 1.803 +11610SOL OW36401 5.788 5.871 1.498 +11610SOL HW136402 5.708 5.931 1.485 +11610SOL HW236403 5.778 5.822 1.584 +11611SOL OW36404 6.986 5.693 0.426 +11611SOL HW136405 6.962 5.656 0.336 +11611SOL HW236406 7.085 5.709 0.430 +11612SOL OW36407 5.968 6.286 0.480 +11612SOL HW136408 6.013 6.196 0.477 +11612SOL HW236409 5.874 6.275 0.513 +11613SOL OW36410 7.133 5.808 1.729 +11613SOL HW136411 7.128 5.845 1.821 +11613SOL HW236412 7.061 5.739 1.717 +11614SOL OW36413 6.200 5.708 0.117 +11614SOL HW136414 6.298 5.686 0.124 +11614SOL HW236415 6.169 5.691 0.024 +11615SOL OW36416 6.367 5.850 1.749 +11615SOL HW136417 6.434 5.789 1.792 +11615SOL HW236418 6.294 5.869 1.814 +11616SOL OW36419 6.474 7.100 1.195 +11616SOL HW136420 6.451 7.075 1.101 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HW236448 6.881 7.156 0.866 +11626SOL OW36449 6.045 6.738 0.741 +11626SOL HW136450 5.974 6.711 0.806 +11626SOL HW236451 6.019 6.710 0.648 +11627SOL OW36452 6.618 6.135 0.016 +11627SOL HW136453 6.577 6.217 -0.023 +11627SOL HW236454 6.682 6.161 0.089 +11628SOL OW36455 5.664 6.142 1.386 +11628SOL HW136456 5.756 6.141 1.345 +11628SOL HW236457 5.658 6.216 1.453 +11629SOL OW36458 6.147 5.808 1.147 +11629SOL HW136459 6.185 5.724 1.184 +11629SOL HW236460 6.059 5.827 1.191 +11630SOL OW36461 6.452 6.040 0.642 +11630SOL HW136462 6.420 6.112 0.580 +11630SOL HW236463 6.476 5.959 0.589 +11631SOL OW36464 6.603 5.625 0.753 +11631SOL HW136465 6.531 5.630 0.684 +11631SOL HW236466 6.579 5.556 0.822 +11632SOL OW36467 7.015 6.759 0.867 +11632SOL HW136468 6.960 6.675 0.860 +11632SOL HW236469 7.041 6.788 0.775 +11633SOL OW36470 7.052 6.176 0.992 +11633SOL HW136471 7.022 6.081 0.999 +11633SOL HW236472 7.125 6.192 1.058 +11634SOL OW36473 7.443 6.419 0.377 +11634SOL HW136474 7.485 6.355 0.441 +11634SOL HW236475 7.405 6.368 0.299 +11635SOL OW36476 6.074 6.971 0.174 +11635SOL HW136477 5.987 6.956 0.221 +11635SOL HW236478 6.057 6.997 0.079 +11636SOL OW36479 6.976 6.161 0.078 +11636SOL HW136480 6.922 6.140 0.159 +11636SOL HW236481 7.067 6.120 0.087 +11637SOL OW36482 6.113 5.842 0.328 +11637SOL HW136483 6.140 5.783 0.253 +11637SOL HW236484 6.113 5.937 0.297 +11638SOL OW36485 6.650 6.933 1.340 +11638SOL HW136486 6.570 6.910 1.395 +11638SOL HW236487 6.733 6.907 1.389 +11639SOL OW36488 7.178 7.215 1.625 +11639SOL HW136489 7.205 7.249 1.535 +11639SOL HW236490 7.257 7.177 1.671 +11640SOL OW36491 6.697 6.781 1.100 +11640SOL HW136492 6.657 6.825 1.181 +11640SOL HW236493 6.656 6.818 1.017 +11641SOL OW36494 7.224 6.685 1.079 +11641SOL HW136495 7.229 6.766 1.138 +11641SOL HW236496 7.138 6.687 1.028 +11642SOL OW36497 6.501 5.675 1.402 +11642SOL HW136498 6.526 5.655 1.307 +11642SOL HW236499 6.573 5.731 1.444 +11643SOL OW36500 6.566 6.702 1.719 +11643SOL HW136501 6.467 6.708 1.729 +11643SOL HW236502 6.589 6.622 1.663 +11644SOL OW36503 6.291 6.636 0.368 +11644SOL HW136504 6.277 6.643 0.467 +11644SOL HW236505 6.375 6.585 0.350 +11645SOL OW36506 5.996 6.399 1.251 +11645SOL HW136507 6.082 6.411 1.301 +11645SOL HW236508 5.954 6.312 1.278 +11646SOL OW36509 6.860 5.972 1.262 +11646SOL HW136510 6.881 6.046 1.326 +11646SOL HW236511 6.771 5.989 1.219 +11647SOL OW36512 5.650 7.150 1.331 +11647SOL HW136513 5.604 7.232 1.297 +11647SOL HW236514 5.748 7.169 1.340 +11648SOL OW36515 5.953 6.686 0.501 +11648SOL HW136516 5.946 6.769 0.445 +11648SOL HW236517 5.957 6.606 0.441 +11649SOL OW36518 6.152 6.123 0.865 +11649SOL HW136519 6.164 6.189 0.791 +11649SOL HW236520 6.198 6.157 0.948 +11650SOL OW36521 6.838 6.934 0.388 +11650SOL HW136522 6.888 7.011 0.428 +11650SOL HW236523 6.743 6.936 0.420 +11651SOL OW36524 6.858 7.031 1.142 +11651SOL HW136525 6.905 7.044 1.229 +11651SOL HW236526 6.792 6.957 1.151 +11652SOL OW36527 7.168 6.225 0.472 +11652SOL HW136528 7.137 6.286 0.545 +11652SOL HW236529 7.218 6.277 0.403 +11653SOL OW36530 5.940 7.096 1.329 +11653SOL HW136531 5.919 7.052 1.242 +11653SOL HW236532 6.037 7.122 1.332 +11654SOL OW36533 5.988 6.337 1.598 +11654SOL HW136534 6.056 6.392 1.551 +11654SOL HW236535 6.028 6.249 1.625 +11655SOL OW36536 7.173 6.365 1.670 +11655SOL HW136537 7.081 6.403 1.665 +11655SOL HW236538 7.233 6.412 1.605 +11656SOL OW36539 6.599 5.691 1.770 +11656SOL HW136540 6.605 5.776 1.718 +11656SOL HW236541 6.631 5.615 1.713 +11657SOL OW36542 6.090 5.636 1.740 +11657SOL HW136543 6.048 5.579 1.670 +11657SOL HW236544 6.024 5.705 1.772 +11658SOL OW36545 6.159 6.456 1.029 +11658SOL HW136546 6.203 6.545 1.020 +11658SOL HW236547 6.096 6.456 1.106 +11659SOL OW36548 6.946 6.448 1.045 +11659SOL HW136549 6.871 6.448 0.979 +11659SOL HW236550 6.983 6.356 1.054 +11660SOL OW36551 6.795 6.111 0.275 +11660SOL HW136552 6.808 6.027 0.329 +11660SOL HW236553 6.766 6.185 0.335 +11661SOL OW36554 5.893 5.799 1.231 +11661SOL HW136555 5.870 5.836 1.321 +11661SOL HW236556 5.863 5.704 1.225 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OW36584 6.654 6.919 0.849 +11671SOL HW136585 6.661 6.835 0.794 +11671SOL HW236586 6.716 6.988 0.813 +11672SOL OW36587 5.905 6.396 0.949 +11672SOL HW136588 5.998 6.432 0.954 +11672SOL HW236589 5.899 6.311 1.001 +11673SOL OW36590 5.925 6.095 1.006 +11673SOL HW136591 5.873 6.012 0.989 +11673SOL HW236592 6.002 6.100 0.942 +11674SOL OW36593 6.724 5.966 1.678 +11674SOL HW136594 6.679 6.029 1.742 +11674SOL HW236595 6.817 5.997 1.661 +11675SOL OW36596 6.746 5.793 1.477 +11675SOL HW136597 6.746 5.857 1.554 +11675SOL HW236598 6.774 5.841 1.394 +11676SOL OW36599 5.594 6.912 0.200 +11676SOL HW136600 5.501 6.933 0.169 +11676SOL HW236601 5.604 6.813 0.213 +11677SOL OW36602 6.090 7.154 0.910 +11677SOL HW136603 6.156 7.228 0.919 +11677SOL HW236604 6.134 7.075 0.868 +11678SOL OW36605 6.588 6.382 1.238 +11678SOL HW136606 6.629 6.350 1.324 +11678SOL HW236607 6.492 6.355 1.235 +11679SOL OW36608 5.626 6.130 1.114 +11679SOL HW136609 5.711 6.097 1.073 +11679SOL HW236610 5.639 6.145 1.212 +11680SOL OW36611 5.775 6.106 1.722 +11680SOL HW136612 5.834 6.066 1.652 +11680SOL HW236613 5.717 6.177 1.681 +11681SOL OW36614 6.955 6.536 1.660 +11681SOL HW136615 6.994 6.625 1.680 +11681SOL HW236616 6.965 6.516 1.563 +11682SOL OW36617 6.401 6.158 0.325 +11682SOL HW136618 6.408 6.069 0.279 +11682SOL HW236619 6.307 6.192 0.317 +11683SOL OW36620 5.838 7.150 1.744 +11683SOL HW136621 5.808 7.207 1.820 +11683SOL HW236622 5.831 7.053 1.770 +11684SOL OW36623 6.257 6.050 1.269 +11684SOL HW136624 6.223 5.961 1.239 +11684SOL HW236625 6.283 6.104 1.189 +11685SOL OW36626 6.059 6.086 0.191 +11685SOL HW136627 6.120 6.166 0.195 +11685SOL HW236628 5.964 6.117 0.198 +11686SOL OW36629 5.745 6.723 1.466 +11686SOL HW136630 5.767 6.662 1.542 +11686SOL HW236631 5.755 6.674 1.380 +11687SOL OW36632 6.933 6.645 1.234 +11687SOL HW136633 6.957 6.582 1.160 +11687SOL HW236634 6.843 6.685 1.216 +11688SOL OW36635 6.888 6.441 0.309 +11688SOL HW136636 6.802 6.410 0.351 +11688SOL HW236637 6.884 6.427 0.210 +11689SOL OW36638 7.345 7.333 1.154 +11689SOL HW136639 7.406 7.363 1.081 +11689SOL HW236640 7.307 7.244 1.132 +11690SOL OW36641 6.838 7.317 1.128 +11690SOL HW136642 6.922 7.322 1.074 +11690SOL HW236643 6.815 7.221 1.146 +11691SOL OW36644 5.669 6.844 1.022 +11691SOL HW136645 5.664 6.843 1.122 +11691SOL HW236646 5.586 6.803 0.984 +11692SOL OW36647 6.489 5.672 0.133 +11692SOL HW136648 6.540 5.673 0.047 +11692SOL HW236649 6.545 5.630 0.204 +11693SOL OW36650 5.716 7.380 1.851 +11693SOL HW136651 5.675 7.306 1.904 +11693SOL HW236652 5.780 7.431 1.909 +11694SOL OW36653 6.866 6.513 0.672 +11694SOL HW136654 6.926 6.432 0.674 +11694SOL HW236655 6.906 6.582 0.612 +11695SOL OW36656 6.416 6.859 1.422 +11695SOL HW136657 6.411 6.892 1.517 +11695SOL HW236658 6.330 6.878 1.376 +11696SOL OW36659 6.258 7.202 0.154 +11696SOL HW136660 6.267 7.212 0.055 +11696SOL HW236661 6.218 7.113 0.175 +11697SOL OW36662 5.849 5.912 0.720 +11697SOL HW136663 5.770 5.963 0.686 +11697SOL HW236664 5.840 5.897 0.818 +11698SOL OW36665 6.780 7.198 0.031 +11698SOL HW136666 6.786 7.105 0.068 +11698SOL HW236667 6.721 7.198 -0.049 +11699SOL OW36668 6.408 6.588 1.372 +11699SOL HW136669 6.448 6.587 1.280 +11699SOL HW236670 6.418 6.680 1.412 +11700SOL OW36671 6.502 6.496 0.291 +11700SOL HW136672 6.565 6.534 0.223 +11700SOL HW236673 6.542 6.413 0.330 +11701SOL OW36674 5.958 6.874 1.490 +11701SOL HW136675 5.945 6.967 1.456 +11701SOL HW236676 5.874 6.822 1.477 +11702SOL OW36677 6.625 6.684 0.696 +11702SOL HW136678 6.555 6.637 0.750 +11702SOL HW236679 6.684 6.616 0.653 +11703SOL OW36680 6.600 5.822 0.971 +11703SOL HW136681 6.592 5.786 0.878 +11703SOL HW236682 6.598 5.746 1.036 +11704SOL OW36683 6.176 7.073 0.491 +11704SOL HW136684 6.218 7.015 0.421 +11704SOL HW236685 6.132 7.152 0.447 +11705SOL OW36686 5.841 6.934 0.290 +11705SOL HW136687 5.745 6.935 0.263 +11705SOL HW236688 5.853 6.987 0.374 +11706SOL OW36689 5.691 6.599 1.726 +11706SOL HW136690 5.614 6.566 1.780 +11706SOL HW236691 5.776 6.569 1.768 +11707SOL OW36692 6.258 5.789 1.489 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HW136720 7.233 6.380 1.217 +11716SOL HW236721 7.261 6.537 1.181 +11717SOL OW36722 6.811 5.911 0.449 +11717SOL HW136723 6.876 5.837 0.438 +11717SOL HW236724 6.831 5.961 0.533 +11718SOL OW36725 6.180 6.331 0.652 +11718SOL HW136726 6.230 6.416 0.633 +11718SOL HW236727 6.092 6.333 0.604 +11719SOL OW36728 7.316 6.520 1.517 +11719SOL HW136729 7.354 6.611 1.532 +11719SOL HW236730 7.308 6.503 1.418 +11720SOL OW36731 6.445 6.960 0.016 +11720SOL HW136732 6.399 6.975 0.104 +11720SOL HW236733 6.489 7.045 -0.014 +11721SOL OW36734 6.445 6.542 0.861 +11721SOL HW136735 6.499 6.473 0.909 +11721SOL HW236736 6.413 6.611 0.927 +11722SOL OW36737 6.669 6.570 0.087 +11722SOL HW136738 6.646 6.623 0.005 +11722SOL HW236739 6.750 6.514 0.068 +11723SOL OW36740 7.447 7.155 0.851 +11723SOL HW136741 7.376 7.143 0.781 +11723SOL HW236742 7.448 7.076 0.911 +11724SOL OW36743 5.807 6.900 1.844 +11724SOL HW136744 5.742 6.827 1.823 +11724SOL HW236745 5.811 6.914 1.942 +11725SOL OW36746 5.665 6.826 0.653 +11725SOL HW136747 5.664 6.779 0.741 +11725SOL HW236748 5.747 6.798 0.602 +11726SOL OW36749 6.258 6.977 1.624 +11726SOL HW136750 6.180 6.927 1.662 +11726SOL HW236751 6.255 7.072 1.655 +11727SOL OW36752 7.410 5.778 1.227 +11727SOL HW136753 7.406 5.688 1.271 +11727SOL HW236754 7.413 5.767 1.128 +11728SOL OW36755 6.014 6.010 0.520 +11728SOL HW136756 6.044 5.938 0.458 +11728SOL HW236757 5.975 5.970 0.603 +11729SOL OW36758 5.903 6.133 1.280 +11729SOL HW136759 5.941 6.074 1.352 +11729SOL HW236760 5.943 6.107 1.192 +11730SOL OW36761 6.398 7.172 0.687 +11730SOL HW136762 6.430 7.182 0.593 +11730SOL HW236763 6.319 7.110 0.689 +11731SOL OW36764 7.010 5.800 1.112 +11731SOL HW136765 7.062 5.735 1.167 +11731SOL HW236766 6.961 5.863 1.173 +11732SOL OW36767 6.587 5.620 1.154 +11732SOL HW136768 6.524 5.548 1.123 +11732SOL HW236769 6.680 5.584 1.154 +11733SOL OW36770 6.356 6.916 0.301 +11733SOL HW136771 6.310 6.829 0.318 +11733SOL HW236772 6.447 6.913 0.342 +11734SOL OW36773 6.204 7.153 1.284 +11734SOL HW136774 6.199 7.235 1.341 +11734SOL HW236775 6.293 7.150 1.239 +11735SOL OW36776 6.938 5.638 0.168 +11735SOL HW136777 6.973 5.597 0.084 +11735SOL HW236778 6.848 5.600 0.188 +11736SOL OW36779 6.886 6.039 0.691 +11736SOL HW136780 6.827 6.119 0.695 +11736SOL HW236781 6.901 6.004 0.784 +11737SOL OW36782 7.179 5.807 0.882 +11737SOL HW136783 7.095 5.806 0.936 +11737SOL HW236784 7.181 5.890 0.826 +11738SOL OW36785 5.625 6.663 0.300 +11738SOL HW136786 5.724 6.652 0.291 +11738SOL HW236787 5.585 6.577 0.332 +11739SOL OW36788 5.816 6.214 1.975 +11739SOL HW136789 5.723 6.212 2.012 +11739SOL HW236790 5.817 6.175 1.883 +11740SOL OW36791 5.811 5.861 2.858 +11740SOL HW136792 5.846 5.844 2.950 +11740SOL HW236793 5.723 5.816 2.846 +11741SOL OW36794 5.605 5.954 2.509 +11741SOL HW136795 5.523 5.997 2.548 +11741SOL HW236796 5.577 5.881 2.446 +11742SOL OW36797 6.155 6.861 3.027 +11742SOL HW136798 6.062 6.854 2.990 +11742SOL HW236799 6.166 6.950 3.071 +11743SOL OW36800 7.141 7.097 2.565 +11743SOL HW136801 7.084 7.081 2.646 +11743SOL HW236802 7.082 7.107 2.485 +11744SOL OW36803 6.721 6.289 2.579 +11744SOL HW136804 6.778 6.367 2.554 +11744SOL HW236805 6.661 6.315 2.655 +11745SOL OW36806 7.341 6.193 2.093 +11745SOL HW136807 7.329 6.180 1.994 +11745SOL HW236808 7.311 6.112 2.142 +11746SOL OW36809 6.354 6.730 2.885 +11746SOL HW136810 6.276 6.747 2.945 +11746SOL HW236811 6.388 6.817 2.849 +11747SOL OW36812 6.436 6.384 3.685 +11747SOL HW136813 6.432 6.460 3.750 +11747SOL HW236814 6.458 6.420 3.594 +11748SOL OW36815 6.271 6.598 2.527 +11748SOL HW136816 6.340 6.582 2.597 +11748SOL HW236817 6.198 6.655 2.565 +11749SOL OW36818 6.272 6.747 3.665 +11749SOL HW136819 6.332 6.826 3.679 +11749SOL HW236820 6.186 6.778 3.624 +11750SOL OW36821 5.921 7.021 2.923 +11750SOL HW136822 5.843 6.990 2.870 +11750SOL HW236823 5.979 7.079 2.866 +11751SOL OW36824 7.046 7.091 3.201 +11751SOL HW136825 7.070 7.185 3.227 +11751SOL HW236826 7.030 7.037 3.283 +11752SOL OW36827 6.024 5.978 3.361 +11752SOL HW136828 6.106 5.922 3.370 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HW236856 5.686 6.420 3.437 +11762SOL OW36857 6.199 6.951 2.588 +11762SOL HW136858 6.150 6.864 2.597 +11762SOL HW236859 6.176 6.994 2.501 +11763SOL OW36860 6.879 6.814 3.285 +11763SOL HW136861 6.916 6.741 3.227 +11763SOL HW236862 6.931 6.819 3.370 +11764SOL OW36863 6.395 5.590 2.364 +11764SOL HW136864 6.435 5.681 2.355 +11764SOL HW236865 6.295 5.598 2.370 +11765SOL OW36866 5.783 6.562 3.126 +11765SOL HW136867 5.872 6.517 3.112 +11765SOL HW236868 5.710 6.497 3.107 +11766SOL OW36869 7.111 6.585 2.052 +11766SOL HW136870 7.048 6.509 2.065 +11766SOL HW236871 7.159 6.603 2.138 +11767SOL OW36872 5.903 5.837 3.663 +11767SOL HW136873 5.974 5.908 3.669 +11767SOL HW236874 5.815 5.876 3.691 +11768SOL OW36875 7.052 7.003 2.815 +11768SOL HW136876 6.993 7.009 2.895 +11768SOL HW236877 7.037 6.915 2.769 +11769SOL OW36878 7.253 7.300 2.434 +11769SOL HW136879 7.212 7.277 2.346 +11769SOL HW236880 7.235 7.226 2.499 +11770SOL OW36881 6.184 6.315 2.132 +11770SOL HW136882 6.208 6.384 2.064 +11770SOL HW236883 6.106 6.348 2.186 +11771SOL OW36884 6.867 5.931 2.806 +11771SOL HW136885 6.781 5.881 2.793 +11771SOL HW236886 6.929 5.877 2.862 +11772SOL OW36887 7.162 7.248 2.169 +11772SOL HW136888 7.251 7.294 2.172 +11772SOL HW236889 7.141 7.224 2.074 +11773SOL OW36890 6.393 6.191 3.327 +11773SOL HW136891 6.346 6.188 3.416 +11773SOL HW236892 6.342 6.136 3.261 +11774SOL OW36893 6.980 6.055 3.536 +11774SOL HW136894 6.960 6.098 3.624 +11774SOL HW236895 7.058 5.993 3.545 +11775SOL OW36896 6.559 6.476 3.434 +11775SOL HW136897 6.605 6.392 3.405 +11775SOL HW236898 6.503 6.510 3.359 +11776SOL OW36899 6.577 5.996 3.104 +11776SOL HW136900 6.500 6.030 3.158 +11776SOL HW236901 6.543 5.945 3.025 +11777SOL OW36902 6.627 6.287 2.291 +11777SOL HW136903 6.653 6.283 2.387 +11777SOL HW236904 6.542 6.236 2.277 +11778SOL OW36905 5.662 6.397 2.651 +11778SOL HW136906 5.761 6.385 2.660 +11778SOL HW236907 5.638 6.492 2.672 +11779SOL OW36908 5.716 7.407 3.433 +11779SOL HW136909 5.706 7.392 3.532 +11779SOL HW236910 5.630 7.443 3.397 +11780SOL OW36911 6.451 5.934 2.057 +11780SOL HW136912 6.510 5.997 2.008 +11780SOL HW236913 6.470 5.840 2.028 +11781SOL OW36914 7.305 6.171 3.693 +11781SOL HW136915 7.279 6.260 3.657 +11781SOL HW236916 7.303 6.103 3.620 +11782SOL OW36917 6.948 6.730 2.407 +11782SOL HW136918 7.031 6.701 2.359 +11782SOL HW236919 6.899 6.797 2.351 +11783SOL OW36920 6.136 5.782 2.747 +11783SOL HW136921 6.131 5.777 2.847 +11783SOL HW236922 6.138 5.878 2.718 +11784SOL OW36923 6.594 7.042 2.339 +11784SOL HW136924 6.548 7.114 2.287 +11784SOL HW236925 6.590 7.062 2.437 +11785SOL OW36926 5.937 7.387 2.715 +11785SOL HW136927 5.987 7.301 2.721 +11785SOL HW236928 6.002 7.464 2.712 +11786SOL OW36929 7.381 6.652 2.735 +11786SOL HW136930 7.319 6.637 2.659 +11786SOL HW236931 7.329 6.663 2.820 +11787SOL OW36932 6.813 7.136 3.368 +11787SOL HW136933 6.819 7.059 3.432 +11787SOL HW236934 6.761 7.110 3.288 +11788SOL OW36935 5.907 6.529 2.104 +11788SOL HW136936 5.989 6.568 2.062 +11788SOL HW236937 5.880 6.447 2.055 +11789SOL OW36938 6.047 6.852 3.589 +11789SOL HW136939 5.997 6.853 3.503 +11789SOL HW236940 5.984 6.834 3.665 +11790SOL OW36941 5.788 5.871 3.360 +11790SOL HW136942 5.708 5.931 3.347 +11790SOL HW236943 5.778 5.822 3.446 +11791SOL OW36944 6.986 5.693 2.288 +11791SOL HW136945 6.962 5.656 2.198 +11791SOL HW236946 7.085 5.709 2.292 +11792SOL OW36947 5.968 6.286 2.342 +11792SOL HW136948 6.013 6.196 2.339 +11792SOL HW236949 5.874 6.275 2.375 +11793SOL OW36950 7.133 5.808 3.591 +11793SOL HW136951 7.128 5.845 3.683 +11793SOL HW236952 7.061 5.739 3.579 +11794SOL OW36953 6.200 5.708 1.979 +11794SOL HW136954 6.298 5.686 1.986 +11794SOL HW236955 6.169 5.691 1.886 +11795SOL OW36956 6.367 5.850 3.611 +11795SOL HW136957 6.434 5.789 3.654 +11795SOL HW236958 6.294 5.869 3.676 +11796SOL OW36959 6.474 7.100 3.057 +11796SOL HW136960 6.451 7.075 2.963 +11796SOL HW236961 6.535 7.031 3.096 +11797SOL OW36962 6.937 6.176 3.295 +11797SOL HW136963 6.965 6.133 3.380 +11797SOL HW236964 6.962 6.272 3.296 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OW36992 6.618 6.135 1.878 +11807SOL HW136993 6.577 6.217 1.839 +11807SOL HW236994 6.682 6.161 1.951 +11808SOL OW36995 5.664 6.142 3.248 +11808SOL HW136996 5.756 6.141 3.207 +11808SOL HW236997 5.658 6.216 3.315 +11809SOL OW36998 6.147 5.808 3.009 +11809SOL HW136999 6.185 5.724 3.046 +11809SOL HW237000 6.059 5.827 3.053 +11810SOL OW37001 6.452 6.040 2.504 +11810SOL HW137002 6.420 6.112 2.442 +11810SOL HW237003 6.476 5.959 2.451 +11811SOL OW37004 6.603 5.625 2.615 +11811SOL HW137005 6.531 5.630 2.546 +11811SOL HW237006 6.579 5.556 2.684 +11812SOL OW37007 7.015 6.759 2.729 +11812SOL HW137008 6.960 6.675 2.722 +11812SOL HW237009 7.041 6.788 2.637 +11813SOL OW37010 7.052 6.176 2.854 +11813SOL HW137011 7.022 6.081 2.861 +11813SOL HW237012 7.125 6.192 2.920 +11814SOL OW37013 7.443 6.419 2.239 +11814SOL HW137014 7.485 6.355 2.303 +11814SOL HW237015 7.405 6.368 2.161 +11815SOL OW37016 6.074 6.971 2.036 +11815SOL HW137017 5.987 6.956 2.083 +11815SOL HW237018 6.057 6.997 1.941 +11816SOL OW37019 6.976 6.161 1.940 +11816SOL HW137020 6.922 6.140 2.021 +11816SOL HW237021 7.067 6.120 1.949 +11817SOL OW37022 6.113 5.842 2.190 +11817SOL HW137023 6.140 5.783 2.115 +11817SOL HW237024 6.113 5.937 2.159 +11818SOL OW37025 6.650 6.933 3.202 +11818SOL HW137026 6.570 6.910 3.257 +11818SOL HW237027 6.733 6.907 3.251 +11819SOL OW37028 7.178 7.215 3.487 +11819SOL HW137029 7.205 7.249 3.397 +11819SOL HW237030 7.257 7.177 3.533 +11820SOL OW37031 6.697 6.781 2.962 +11820SOL HW137032 6.657 6.825 3.043 +11820SOL HW237033 6.656 6.818 2.879 +11821SOL OW37034 7.224 6.685 2.941 +11821SOL HW137035 7.229 6.766 3.000 +11821SOL HW237036 7.138 6.687 2.890 +11822SOL OW37037 6.501 5.675 3.264 +11822SOL HW137038 6.526 5.655 3.169 +11822SOL HW237039 6.573 5.731 3.306 +11823SOL OW37040 6.566 6.702 3.581 +11823SOL HW137041 6.467 6.708 3.591 +11823SOL HW237042 6.589 6.622 3.525 +11824SOL OW37043 6.291 6.636 2.230 +11824SOL HW137044 6.277 6.643 2.329 +11824SOL HW237045 6.375 6.585 2.212 +11825SOL OW37046 5.996 6.399 3.113 +11825SOL HW137047 6.082 6.411 3.163 +11825SOL HW237048 5.954 6.312 3.140 +11826SOL OW37049 6.860 5.972 3.124 +11826SOL HW137050 6.881 6.046 3.188 +11826SOL HW237051 6.771 5.989 3.081 +11827SOL OW37052 5.650 7.150 3.193 +11827SOL HW137053 5.604 7.232 3.159 +11827SOL HW237054 5.748 7.169 3.202 +11828SOL OW37055 5.953 6.686 2.363 +11828SOL HW137056 5.946 6.769 2.307 +11828SOL HW237057 5.957 6.606 2.303 +11829SOL OW37058 6.152 6.123 2.727 +11829SOL HW137059 6.164 6.189 2.653 +11829SOL HW237060 6.198 6.157 2.810 +11830SOL OW37061 6.838 6.934 2.250 +11830SOL HW137062 6.888 7.011 2.290 +11830SOL HW237063 6.743 6.936 2.282 +11831SOL OW37064 6.858 7.031 3.004 +11831SOL HW137065 6.905 7.044 3.091 +11831SOL HW237066 6.792 6.957 3.013 +11832SOL OW37067 7.168 6.225 2.334 +11832SOL HW137068 7.137 6.286 2.407 +11832SOL HW237069 7.218 6.277 2.265 +11833SOL OW37070 5.940 7.096 3.191 +11833SOL HW137071 5.919 7.052 3.104 +11833SOL HW237072 6.037 7.122 3.194 +11834SOL OW37073 5.988 6.337 3.460 +11834SOL HW137074 6.056 6.392 3.413 +11834SOL HW237075 6.028 6.249 3.487 +11835SOL OW37076 7.173 6.365 3.532 +11835SOL HW137077 7.081 6.403 3.527 +11835SOL HW237078 7.233 6.412 3.467 +11836SOL OW37079 6.599 5.691 3.632 +11836SOL HW137080 6.605 5.776 3.580 +11836SOL HW237081 6.631 5.615 3.575 +11837SOL OW37082 6.090 5.636 3.602 +11837SOL HW137083 6.048 5.579 3.532 +11837SOL HW237084 6.024 5.705 3.634 +11838SOL OW37085 6.159 6.456 2.891 +11838SOL HW137086 6.203 6.545 2.882 +11838SOL HW237087 6.096 6.456 2.968 +11839SOL OW37088 6.946 6.448 2.907 +11839SOL HW137089 6.871 6.448 2.841 +11839SOL HW237090 6.983 6.356 2.916 +11840SOL OW37091 6.795 6.111 2.137 +11840SOL HW137092 6.808 6.027 2.191 +11840SOL HW237093 6.766 6.185 2.197 +11841SOL OW37094 5.893 5.799 3.093 +11841SOL HW137095 5.870 5.836 3.183 +11841SOL HW237096 5.863 5.704 3.087 +11842SOL OW37097 5.623 6.896 3.144 +11842SOL HW137098 5.676 6.847 3.212 +11842SOL HW237099 5.645 6.994 3.149 +11843SOL OW37100 6.318 6.220 2.926 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HW137944 5.872 6.517 6.836 +12124SOL HW237945 5.710 6.497 6.831 +12125SOL OW37946 7.111 6.585 5.776 +12125SOL HW137947 7.048 6.509 5.789 +12125SOL HW237948 7.159 6.603 5.862 +12126SOL OW37949 5.903 5.837 7.387 +12126SOL HW137950 5.974 5.908 7.393 +12126SOL HW237951 5.815 5.876 7.415 +12127SOL OW37952 7.052 7.003 6.539 +12127SOL HW137953 6.993 7.009 6.619 +12127SOL HW237954 7.037 6.915 6.493 +12128SOL OW37955 7.253 7.300 6.158 +12128SOL HW137956 7.212 7.277 6.070 +12128SOL HW237957 7.235 7.226 6.223 +12129SOL OW37958 6.184 6.315 5.856 +12129SOL HW137959 6.208 6.384 5.788 +12129SOL HW237960 6.106 6.348 5.910 +12130SOL OW37961 6.867 5.931 6.530 +12130SOL HW137962 6.781 5.881 6.517 +12130SOL HW237963 6.929 5.877 6.586 +12131SOL OW37964 7.162 7.248 5.893 +12131SOL HW137965 7.251 7.294 5.896 +12131SOL HW237966 7.141 7.224 5.798 +12132SOL OW37967 6.393 6.191 7.051 +12132SOL HW137968 6.346 6.188 7.140 +12132SOL HW237969 6.342 6.136 6.985 +12133SOL OW37970 6.559 6.476 7.158 +12133SOL HW137971 6.605 6.392 7.129 +12133SOL HW237972 6.503 6.510 7.083 +12134SOL OW37973 6.577 5.996 6.828 +12134SOL HW137974 6.500 6.030 6.882 +12134SOL HW237975 6.543 5.945 6.749 +12135SOL OW37976 6.627 6.287 6.015 +12135SOL HW137977 6.653 6.283 6.111 +12135SOL HW237978 6.542 6.236 6.001 +12136SOL OW37979 5.662 6.397 6.375 +12136SOL HW137980 5.761 6.385 6.384 +12136SOL HW237981 5.638 6.492 6.396 +12137SOL OW37982 5.716 7.407 7.157 +12137SOL HW137983 5.706 7.392 7.256 +12137SOL HW237984 5.630 7.443 7.121 +12138SOL OW37985 6.451 5.934 5.781 +12138SOL HW137986 6.510 5.997 5.732 +12138SOL HW237987 6.470 5.840 5.752 +12139SOL OW37988 6.948 6.730 6.131 +12139SOL HW137989 7.031 6.701 6.083 +12139SOL HW237990 6.899 6.797 6.075 +12140SOL OW37991 6.136 5.782 6.471 +12140SOL HW137992 6.131 5.777 6.571 +12140SOL HW237993 6.138 5.878 6.442 +12141SOL OW37994 6.594 7.042 6.063 +12141SOL HW137995 6.548 7.114 6.011 +12141SOL HW237996 6.590 7.062 6.161 +12142SOL OW37997 5.937 7.387 6.439 +12142SOL HW137998 5.987 7.301 6.445 +12142SOL HW237999 6.002 7.464 6.436 +12143SOL OW38000 7.381 6.652 6.459 +12143SOL HW138001 7.319 6.637 6.383 +12143SOL HW238002 7.329 6.663 6.544 +12144SOL OW38003 6.813 7.136 7.092 +12144SOL HW138004 6.819 7.059 7.156 +12144SOL HW238005 6.761 7.110 7.012 +12145SOL OW38006 5.907 6.529 5.828 +12145SOL HW138007 5.989 6.568 5.786 +12145SOL HW238008 5.880 6.447 5.779 +12146SOL OW38009 7.044 6.321 6.314 +12146SOL HW138010 7.039 6.256 6.389 +12146SOL HW238011 7.124 6.380 6.327 +12147SOL OW38012 6.047 6.852 7.313 +12147SOL HW138013 5.997 6.853 7.227 +12147SOL HW238014 5.984 6.834 7.389 +12148SOL OW38015 5.788 5.871 7.084 +12148SOL HW138016 5.708 5.931 7.071 +12148SOL HW238017 5.778 5.822 7.170 +12149SOL OW38018 6.986 5.693 6.012 +12149SOL HW138019 6.962 5.656 5.922 +12149SOL HW238020 7.085 5.709 6.016 +12150SOL OW38021 5.968 6.286 6.066 +12150SOL HW138022 6.013 6.196 6.063 +12150SOL HW238023 5.874 6.275 6.099 +12151SOL OW38024 6.200 5.708 5.703 +12151SOL HW138025 6.298 5.686 5.710 +12151SOL HW238026 6.169 5.691 5.610 +12152SOL OW38027 6.367 5.850 7.335 +12152SOL HW138028 6.434 5.789 7.378 +12152SOL HW238029 6.294 5.869 7.400 +12153SOL OW38030 6.474 7.100 6.781 +12153SOL HW138031 6.451 7.075 6.687 +12153SOL HW238032 6.535 7.031 6.820 +12154SOL OW38033 6.937 6.176 7.019 +12154SOL HW138034 6.965 6.133 7.104 +12154SOL HW238035 6.962 6.272 7.020 +12155SOL OW38036 6.389 6.988 6.510 +12155SOL HW138037 6.479 7.002 6.468 +12155SOL HW238038 6.318 6.990 6.439 +12156SOL OW38039 6.508 6.089 6.485 +12156SOL HW138040 6.483 6.080 6.389 +12156SOL HW238041 6.556 6.007 6.516 +12157SOL OW38042 6.125 5.650 6.098 +12157SOL HW138043 6.044 5.651 6.156 +12157SOL HW238044 6.128 5.733 6.043 +12158SOL OW38045 7.020 6.774 5.627 +12158SOL HW138046 7.052 6.698 5.684 +12158SOL HW238047 6.928 6.801 5.657 +12159SOL OW38048 5.883 5.621 5.757 +12159SOL HW138049 5.932 5.705 5.736 +12159SOL HW238050 5.945 5.556 5.802 +12160SOL OW38051 6.521 5.822 6.066 +12160SOL HW138052 6.473 5.863 5.988 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HW238080 7.041 6.788 6.361 +12170SOL OW38081 7.052 6.176 6.578 +12170SOL HW138082 7.022 6.081 6.585 +12170SOL HW238083 7.125 6.192 6.644 +12171SOL OW38084 7.443 6.419 5.963 +12171SOL HW138085 7.485 6.355 6.027 +12171SOL HW238086 7.405 6.368 5.885 +12172SOL OW38087 6.074 6.971 5.760 +12172SOL HW138088 5.987 6.956 5.807 +12172SOL HW238089 6.057 6.997 5.665 +12173SOL OW38090 6.976 6.161 5.664 +12173SOL HW138091 6.922 6.140 5.745 +12173SOL HW238092 7.067 6.120 5.673 +12174SOL OW38093 6.113 5.842 5.914 +12174SOL HW138094 6.140 5.783 5.839 +12174SOL HW238095 6.113 5.937 5.883 +12175SOL OW38096 6.650 6.933 6.926 +12175SOL HW138097 6.570 6.910 6.981 +12175SOL HW238098 6.733 6.907 6.975 +12176SOL OW38099 7.178 7.215 7.211 +12176SOL HW138100 7.205 7.249 7.121 +12176SOL HW238101 7.257 7.177 7.257 +12177SOL OW38102 6.697 6.781 6.686 +12177SOL HW138103 6.657 6.825 6.767 +12177SOL HW238104 6.656 6.818 6.603 +12178SOL OW38105 7.224 6.685 6.665 +12178SOL HW138106 7.229 6.766 6.724 +12178SOL HW238107 7.138 6.687 6.614 +12179SOL OW38108 6.501 5.675 6.988 +12179SOL HW138109 6.526 5.655 6.893 +12179SOL HW238110 6.573 5.731 7.030 +12180SOL OW38111 6.291 6.636 5.954 +12180SOL HW138112 6.277 6.643 6.053 +12180SOL HW238113 6.375 6.585 5.936 +12181SOL OW38114 5.996 6.399 6.837 +12181SOL HW138115 6.082 6.411 6.887 +12181SOL HW238116 5.954 6.312 6.864 +12182SOL OW38117 6.860 5.972 6.848 +12182SOL HW138118 6.881 6.046 6.912 +12182SOL HW238119 6.771 5.989 6.805 +12183SOL OW38120 5.650 7.150 6.917 +12183SOL HW138121 5.604 7.232 6.883 +12183SOL HW238122 5.748 7.169 6.926 +12184SOL OW38123 5.953 6.686 6.087 +12184SOL HW138124 5.946 6.769 6.031 +12184SOL HW238125 5.957 6.606 6.027 +12185SOL OW38126 6.152 6.123 6.451 +12185SOL HW138127 6.164 6.189 6.377 +12185SOL HW238128 6.198 6.157 6.534 +12186SOL OW38129 6.838 6.934 5.974 +12186SOL HW138130 6.888 7.011 6.014 +12186SOL HW238131 6.743 6.936 6.006 +12187SOL OW38132 6.858 7.031 6.728 +12187SOL HW138133 6.905 7.044 6.815 +12187SOL HW238134 6.792 6.957 6.737 +12188SOL OW38135 7.168 6.225 6.058 +12188SOL HW138136 7.137 6.286 6.131 +12188SOL HW238137 7.218 6.277 5.989 +12189SOL OW38138 5.940 7.096 6.915 +12189SOL HW138139 5.919 7.052 6.828 +12189SOL HW238140 6.037 7.122 6.918 +12190SOL OW38141 5.988 6.337 7.184 +12190SOL HW138142 6.056 6.392 7.137 +12190SOL HW238143 6.028 6.249 7.211 +12191SOL OW38144 7.173 6.365 7.256 +12191SOL HW138145 7.081 6.403 7.251 +12191SOL HW238146 7.233 6.412 7.191 +12192SOL OW38147 6.159 6.456 6.615 +12192SOL HW138148 6.203 6.545 6.606 +12192SOL HW238149 6.096 6.456 6.692 +12193SOL OW38150 6.946 6.448 6.631 +12193SOL HW138151 6.871 6.448 6.565 +12193SOL HW238152 6.983 6.356 6.640 +12194SOL OW38153 6.795 6.111 5.861 +12194SOL HW138154 6.808 6.027 5.915 +12194SOL HW238155 6.766 6.185 5.921 +12195SOL OW38156 5.893 5.799 6.817 +12195SOL HW138157 5.870 5.836 6.907 +12195SOL HW238158 5.863 5.704 6.811 +12196SOL OW38159 5.623 6.896 6.868 +12196SOL HW138160 5.676 6.847 6.936 +12196SOL HW238161 5.645 6.994 6.873 +12197SOL OW38162 6.318 6.220 6.650 +12197SOL HW138163 6.377 6.194 6.574 +12197SOL HW238164 6.290 6.316 6.639 +12198SOL OW38165 5.893 5.649 6.204 +12198SOL HW138166 5.882 5.743 6.237 +12198SOL HW238167 5.888 5.586 6.281 +12199SOL OW38168 7.208 5.953 5.960 +12199SOL HW138169 7.210 5.877 6.024 +12199SOL HW238170 7.160 6.030 6.000 +12200SOL OW38171 6.609 6.352 6.552 +12200SOL HW138172 6.624 6.373 6.648 +12200SOL HW238173 6.579 6.257 6.543 +12201SOL OW38174 7.126 5.860 5.711 +12201SOL HW138175 7.065 5.785 5.734 +12201SOL HW238176 7.148 5.912 5.794 +12202SOL OW38177 6.889 6.424 5.628 +12202SOL HW138178 6.923 6.331 5.643 +12202SOL HW238179 6.907 6.451 5.533 +12203SOL OW38180 6.654 6.919 6.435 +12203SOL HW138181 6.661 6.835 6.380 +12203SOL HW238182 6.716 6.988 6.399 +12204SOL OW38183 5.905 6.396 6.535 +12204SOL HW138184 5.998 6.432 6.540 +12204SOL HW238185 5.899 6.311 6.587 +12205SOL OW38186 5.925 6.095 6.592 +12205SOL HW138187 5.873 6.012 6.575 +12205SOL HW238188 6.002 6.100 6.528 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OW38216 5.745 6.723 7.052 +12215SOL HW138217 5.767 6.662 7.128 +12215SOL HW238218 5.755 6.674 6.966 +12216SOL OW38219 6.933 6.645 6.820 +12216SOL HW138220 6.957 6.582 6.746 +12216SOL HW238221 6.843 6.685 6.802 +12217SOL OW38222 6.888 6.441 5.895 +12217SOL HW138223 6.802 6.410 5.937 +12217SOL HW238224 6.884 6.427 5.796 +12218SOL OW38225 7.345 7.333 6.740 +12218SOL HW138226 7.406 7.363 6.667 +12218SOL HW238227 7.307 7.244 6.718 +12219SOL OW38228 6.838 7.317 6.714 +12219SOL HW138229 6.922 7.322 6.660 +12219SOL HW238230 6.815 7.221 6.732 +12220SOL OW38231 5.669 6.844 6.608 +12220SOL HW138232 5.664 6.843 6.708 +12220SOL HW238233 5.586 6.803 6.570 +12221SOL OW38234 6.974 7.159 6.063 +12221SOL HW138235 7.041 7.171 5.989 +12221SOL HW238236 6.934 7.248 6.086 +12222SOL OW38237 6.866 6.513 6.258 +12222SOL HW138238 6.926 6.432 6.260 +12222SOL HW238239 6.906 6.582 6.198 +12223SOL OW38240 6.416 6.859 7.008 +12223SOL HW138241 6.411 6.892 7.103 +12223SOL HW238242 6.330 6.878 6.962 +12224SOL OW38243 6.258 7.202 5.740 +12224SOL HW138244 6.267 7.212 5.641 +12224SOL HW238245 6.218 7.113 5.761 +12225SOL OW38246 5.849 5.912 6.306 +12225SOL HW138247 5.770 5.963 6.272 +12225SOL HW238248 5.840 5.897 6.404 +12226SOL OW38249 6.780 7.198 5.617 +12226SOL HW138250 6.786 7.105 5.654 +12226SOL HW238251 6.721 7.198 5.537 +12227SOL OW38252 6.408 6.588 6.958 +12227SOL HW138253 6.448 6.587 6.866 +12227SOL HW238254 6.418 6.680 6.998 +12228SOL OW38255 6.502 6.496 5.877 +12228SOL HW138256 6.565 6.534 5.809 +12228SOL HW238257 6.542 6.413 5.916 +12229SOL OW38258 5.958 6.874 7.076 +12229SOL HW138259 5.945 6.967 7.042 +12229SOL HW238260 5.874 6.822 7.063 +12230SOL OW38261 6.625 6.684 6.282 +12230SOL HW138262 6.555 6.637 6.336 +12230SOL HW238263 6.684 6.616 6.239 +12231SOL OW38264 6.600 5.822 6.557 +12231SOL HW138265 6.592 5.786 6.464 +12231SOL HW238266 6.598 5.746 6.622 +12232SOL OW38267 6.176 7.073 6.077 +12232SOL HW138268 6.218 7.015 6.007 +12232SOL HW238269 6.132 7.152 6.033 +12233SOL OW38270 5.841 6.934 5.876 +12233SOL HW138271 5.745 6.935 5.849 +12233SOL HW238272 5.853 6.987 5.960 +12234SOL OW38273 5.691 6.599 7.312 +12234SOL HW138274 5.614 6.566 7.366 +12234SOL HW238275 5.776 6.569 7.354 +12235SOL OW38276 6.258 5.789 7.075 +12235SOL HW138277 6.348 5.773 7.035 +12235SOL HW238278 6.266 5.794 7.174 +12236SOL OW38279 5.661 5.931 5.619 +12236SOL HW138280 5.569 5.903 5.590 +12236SOL HW238281 5.692 6.008 5.563 +12237SOL OW38282 7.026 6.442 6.984 +12237SOL HW138283 6.969 6.494 6.921 +12237SOL HW238284 7.122 6.454 6.960 +12238SOL OW38285 5.658 5.752 5.904 +12238SOL HW138286 5.641 5.835 5.850 +12238SOL HW238287 5.748 5.715 5.882 +12239SOL OW38288 6.769 6.921 5.705 +12239SOL HW138289 6.670 6.910 5.707 +12239SOL HW238290 6.803 6.936 5.798 +12240SOL OW38291 6.199 6.428 7.017 +12240SOL HW138292 6.255 6.509 7.000 +12240SOL HW238293 6.258 6.348 7.020 +12241SOL OW38294 7.079 7.353 6.545 +12241SOL HW138295 7.112 7.417 6.476 +12241SOL HW238296 7.145 7.347 6.620 +12242SOL OW38297 6.302 6.151 7.294 +12242SOL HW138298 6.321 6.216 7.368 +12242SOL HW238299 6.362 6.071 7.303 +12243SOL OW38300 5.976 7.327 7.146 +12243SOL HW138301 5.885 7.368 7.144 +12243SOL HW238302 5.969 7.233 7.178 +12244SOL OW38303 7.260 6.469 6.840 +12244SOL HW138304 7.233 6.380 6.803 +12244SOL HW238305 7.261 6.537 6.767 +12245SOL OW38306 6.811 5.911 6.035 +12245SOL HW138307 6.876 5.837 6.024 +12245SOL HW238308 6.831 5.961 6.119 +12246SOL OW38309 6.180 6.331 6.238 +12246SOL HW138310 6.230 6.416 6.219 +12246SOL HW238311 6.092 6.333 6.190 +12247SOL OW38312 7.316 6.520 7.103 +12247SOL HW138313 7.354 6.611 7.118 +12247SOL HW238314 7.308 6.503 7.004 +12248SOL OW38315 6.445 6.960 5.602 +12248SOL HW138316 6.399 6.975 5.690 +12248SOL HW238317 6.489 7.045 5.572 +12249SOL OW38318 6.445 6.542 6.447 +12249SOL HW138319 6.499 6.473 6.495 +12249SOL HW238320 6.413 6.611 6.513 +12250SOL OW38321 6.669 6.570 5.673 +12250SOL HW138322 6.646 6.623 5.591 +12250SOL HW238323 6.750 6.514 5.654 +12251SOL OW38324 7.447 7.155 6.437 +12251SOL HW138325 7.376 7.143 6.367 +12251SOL HW238326 7.448 7.076 6.497 +12252SOL OW38327 5.665 6.826 6.239 +12252SOL HW138328 5.664 6.779 6.327 +12252SOL HW238329 5.747 6.798 6.188 +12253SOL OW38330 6.258 6.977 7.210 +12253SOL HW138331 6.180 6.927 7.248 +12253SOL HW238332 6.255 7.072 7.241 +12254SOL OW38333 7.410 5.778 6.813 +12254SOL HW138334 7.406 5.688 6.857 +12254SOL HW238335 7.413 5.767 6.714 +12255SOL OW38336 6.014 6.010 6.106 +12255SOL HW138337 6.044 5.938 6.044 +12255SOL HW238338 5.975 5.970 6.189 +12256SOL OW38339 5.903 6.133 6.866 +12256SOL HW138340 5.941 6.074 6.938 +12256SOL HW238341 5.943 6.107 6.778 +12257SOL OW38342 6.398 7.172 6.273 +12257SOL HW138343 6.430 7.182 6.179 +12257SOL HW238344 6.319 7.110 6.275 +12258SOL OW38345 7.010 5.800 6.698 +12258SOL HW138346 7.062 5.735 6.753 +12258SOL HW238347 6.961 5.863 6.759 +12259SOL OW38348 6.587 5.620 6.740 +12259SOL HW138349 6.524 5.548 6.709 +12259SOL HW238350 6.680 5.584 6.740 +12260SOL OW38351 6.356 6.916 5.887 +12260SOL HW138352 6.310 6.829 5.904 +12260SOL HW238353 6.447 6.913 5.928 +12261SOL OW38354 6.204 7.153 6.870 +12261SOL HW138355 6.199 7.235 6.927 +12261SOL HW238356 6.293 7.150 6.825 +12262SOL OW38357 6.938 5.638 5.754 +12262SOL HW138358 6.973 5.597 5.670 +12262SOL HW238359 6.848 5.600 5.774 +12263SOL OW38360 6.886 6.039 6.277 +12263SOL HW138361 6.827 6.119 6.281 +12263SOL HW238362 6.901 6.004 6.370 +12264SOL OW38363 7.179 5.807 6.468 +12264SOL HW138364 7.095 5.806 6.522 +12264SOL HW238365 7.181 5.890 6.412 +12265SOL OW38366 5.625 6.663 5.886 +12265SOL HW138367 5.724 6.652 5.877 +12265SOL HW238368 5.585 6.577 5.918 +12266CL CL38369 1.638 2.961 6.665 +12267CL CL38370 1.014 5.822 2.833 +12268CL CL38371 4.539 0.572 5.911 +12269CL CL38372 4.031 3.787 0.618 +12270CL CL38373 4.492 4.868 4.747 +12271CL CL38374 5.835 5.509 4.965 +12272CL CL38375 6.974 7.159 0.477 +12273CL CL38376 7.044 6.321 2.590 + 7.33925 7.33925 7.33925 diff -r 000000000000 -r 3de1359b86cc test-data/topol_solv.top --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/topol_solv.top Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,18411 @@ +; +; File 'topol.top' was generated +; By user: unknown (1000) +; On host: simon-notebook +; At date: Wed Aug 28 14:35:18 2019 +; +; This is a standalone topology file +; +; Created by: +; :-) GROMACS - gmx pdb2gmx, 2019.1 (-: +; +; Executable: /home/simon/miniconda3/envs/gmx/bin/gmx +; Data prefix: /home/simon/miniconda3/envs/gmx +; Working dir: /home/simon/Repos/galaxy-tools-compchem/tools/gromacs +; Command line: +; gmx pdb2gmx -f test-data/1AKI.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh +; Force field was read from the standard GROMACS share directory. +; + +; Include forcefield parameters +#include "oplsaa.ff/forcefield.itp" + +[ moleculetype ] +; Name nrexcl +Protein_chain_A 3 + +[ atoms ] +; nr type resnr residue atom cgnr charge mass typeB chargeB massB +; residue 1 LYS rtp LYSH q +2.0 + 1 opls_287 1 LYS N 1 -0.3 14.0027 + 2 opls_290 1 LYS H1 1 0.33 1.008 + 3 opls_290 1 LYS H2 1 0.33 1.008 + 4 opls_290 1 LYS H3 1 0.33 1.008 + 5 opls_293B 1 LYS CA 1 0.25 12.011 + 6 opls_140 1 LYS HA 1 0.06 1.008 + 7 opls_136 1 LYS CB 2 -0.12 12.011 + 8 opls_140 1 LYS HB1 2 0.06 1.008 + 9 opls_140 1 LYS HB2 2 0.06 1.008 + 10 opls_136 1 LYS CG 3 -0.12 12.011 + 11 opls_140 1 LYS HG1 3 0.06 1.008 + 12 opls_140 1 LYS HG2 3 0.06 1.008 + 13 opls_136 1 LYS CD 4 -0.12 12.011 + 14 opls_140 1 LYS HD1 4 0.06 1.008 + 15 opls_140 1 LYS HD2 4 0.06 1.008 + 16 opls_292 1 LYS CE 5 0.19 12.011 + 17 opls_140 1 LYS HE1 5 0.06 1.008 + 18 opls_140 1 LYS HE2 5 0.06 1.008 + 19 opls_287 1 LYS NZ 6 -0.3 14.0067 + 20 opls_290 1 LYS HZ1 6 0.33 1.008 + 21 opls_290 1 LYS HZ2 6 0.33 1.008 + 22 opls_290 1 LYS HZ3 6 0.33 1.008 + 23 opls_235 1 LYS C 7 0.5 12.011 + 24 opls_236 1 LYS O 7 -0.5 15.9994 ; qtot 2 +; residue 2 VAL rtp VAL q 0.0 + 25 opls_238 2 VAL N 8 -0.5 14.0067 + 26 opls_241 2 VAL H 8 0.3 1.008 + 27 opls_224B 2 VAL CA 8 0.14 12.011 + 28 opls_140 2 VAL HA 8 0.06 1.008 + 29 opls_137 2 VAL CB 9 -0.06 12.011 + 30 opls_140 2 VAL HB 9 0.06 1.008 + 31 opls_135 2 VAL CG1 10 -0.18 12.011 + 32 opls_140 2 VAL HG11 10 0.06 1.008 + 33 opls_140 2 VAL HG12 10 0.06 1.008 + 34 opls_140 2 VAL HG13 10 0.06 1.008 + 35 opls_135 2 VAL CG2 11 -0.18 12.011 + 36 opls_140 2 VAL HG21 11 0.06 1.008 + 37 opls_140 2 VAL HG22 11 0.06 1.008 + 38 opls_140 2 VAL HG23 11 0.06 1.008 + 39 opls_235 2 VAL C 12 0.5 12.011 + 40 opls_236 2 VAL O 12 -0.5 15.9994 ; qtot 2 +; residue 3 PHE rtp PHE q 0.0 + 41 opls_238 3 PHE N 13 -0.5 14.0067 + 42 opls_241 3 PHE H 13 0.3 1.008 + 43 opls_224B 3 PHE CA 13 0.14 12.011 + 44 opls_140 3 PHE HA 13 0.06 1.008 + 45 opls_149 3 PHE CB 14 -0.005 12.011 + 46 opls_140 3 PHE HB1 14 0.06 1.008 + 47 opls_140 3 PHE HB2 14 0.06 1.008 + 48 opls_145 3 PHE CG 14 -0.115 12.011 + 49 opls_145 3 PHE CD1 15 -0.115 12.011 + 50 opls_146 3 PHE HD1 15 0.115 1.008 + 51 opls_145 3 PHE CD2 16 -0.115 12.011 + 52 opls_146 3 PHE HD2 16 0.115 1.008 + 53 opls_145 3 PHE CE1 17 -0.115 12.011 + 54 opls_146 3 PHE HE1 17 0.115 1.008 + 55 opls_145 3 PHE CE2 18 -0.115 12.011 + 56 opls_146 3 PHE HE2 18 0.115 1.008 + 57 opls_145 3 PHE CZ 19 -0.115 12.011 + 58 opls_146 3 PHE HZ 19 0.115 1.008 + 59 opls_235 3 PHE C 20 0.5 12.011 + 60 opls_236 3 PHE O 20 -0.5 15.9994 ; qtot 2 +; residue 4 GLY rtp GLY q 0.0 + 61 opls_238 4 GLY N 21 -0.5 14.0067 + 62 opls_241 4 GLY H 21 0.3 1.008 + 63 opls_223B 4 GLY CA 21 0.08 12.011 + 64 opls_140 4 GLY HA1 21 0.06 1.008 + 65 opls_140 4 GLY HA2 21 0.06 1.008 + 66 opls_235 4 GLY C 22 0.5 12.011 + 67 opls_236 4 GLY O 22 -0.5 15.9994 ; qtot 2 +; residue 5 ARG rtp ARG q +1.0 + 68 opls_238 5 ARG N 23 -0.5 14.0067 + 69 opls_241 5 ARG H 23 0.3 1.008 + 70 opls_224B 5 ARG CA 23 0.14 12.011 + 71 opls_140 5 ARG HA 23 0.06 1.008 + 72 opls_136 5 ARG CB 24 -0.12 12.011 + 73 opls_140 5 ARG HB1 24 0.06 1.008 + 74 opls_140 5 ARG HB2 24 0.06 1.008 + 75 opls_308 5 ARG CG 25 -0.05 12.011 + 76 opls_140 5 ARG HG1 25 0.06 1.008 + 77 opls_140 5 ARG HG2 25 0.06 1.008 + 78 opls_307 5 ARG CD 26 0.19 12.011 + 79 opls_140 5 ARG HD1 26 0.06 1.008 + 80 opls_140 5 ARG HD2 26 0.06 1.008 + 81 opls_303 5 ARG NE 27 -0.7 14.0067 + 82 opls_304 5 ARG HE 27 0.44 1.008 + 83 opls_302 5 ARG CZ 27 0.64 12.011 + 84 opls_300 5 ARG NH1 28 -0.8 14.0067 + 85 opls_301 5 ARG HH11 28 0.46 1.008 + 86 opls_301 5 ARG HH12 28 0.46 1.008 + 87 opls_300 5 ARG NH2 29 -0.8 14.0067 + 88 opls_301 5 ARG HH21 29 0.46 1.008 + 89 opls_301 5 ARG HH22 29 0.46 1.008 + 90 opls_235 5 ARG C 30 0.5 12.011 + 91 opls_236 5 ARG O 30 -0.5 15.9994 ; qtot 3 +; residue 6 CYS rtp CYS2 q 0.0 + 92 opls_238 6 CYS N 31 -0.5 14.0067 + 93 opls_241 6 CYS H 31 0.3 1.008 + 94 opls_224B 6 CYS CA 31 0.14 12.011 + 95 opls_140 6 CYS HA 31 0.06 1.008 + 96 opls_214 6 CYS CB 32 0.0975 12.011 + 97 opls_140 6 CYS HB1 32 0.06 1.008 + 98 opls_140 6 CYS HB2 32 0.06 1.008 + 99 opls_203 6 CYS SG 32 -0.2175 32.06 + 100 opls_235 6 CYS C 33 0.5 12.011 + 101 opls_236 6 CYS O 33 -0.5 15.9994 ; qtot 3 +; residue 7 GLU rtp GLU q -1.0 + 102 opls_238 7 GLU N 34 -0.5 14.0067 + 103 opls_241 7 GLU H 34 0.3 1.008 + 104 opls_224B 7 GLU CA 34 0.14 12.011 + 105 opls_140 7 GLU HA 34 0.06 1.008 + 106 opls_136 7 GLU CB 35 -0.12 12.011 + 107 opls_140 7 GLU HB1 35 0.06 1.008 + 108 opls_140 7 GLU HB2 35 0.06 1.008 + 109 opls_274 7 GLU CG 36 -0.22 12.011 + 110 opls_140 7 GLU HG1 36 0.06 1.008 + 111 opls_140 7 GLU HG2 36 0.06 1.008 + 112 opls_271 7 GLU CD 37 0.7 12.011 + 113 opls_272 7 GLU OE1 37 -0.8 15.9994 + 114 opls_272 7 GLU OE2 37 -0.8 15.9994 + 115 opls_235 7 GLU C 38 0.5 12.011 + 116 opls_236 7 GLU O 38 -0.5 15.9994 ; qtot 2 +; residue 8 LEU rtp LEU q 0.0 + 117 opls_238 8 LEU N 39 -0.5 14.0067 + 118 opls_241 8 LEU H 39 0.3 1.008 + 119 opls_224B 8 LEU CA 39 0.14 12.011 + 120 opls_140 8 LEU HA 39 0.06 1.008 + 121 opls_136 8 LEU CB 40 -0.12 12.011 + 122 opls_140 8 LEU HB1 40 0.06 1.008 + 123 opls_140 8 LEU HB2 40 0.06 1.008 + 124 opls_137 8 LEU CG 41 -0.06 12.011 + 125 opls_140 8 LEU HG 41 0.06 1.008 + 126 opls_135 8 LEU CD1 42 -0.18 12.011 + 127 opls_140 8 LEU HD11 42 0.06 1.008 + 128 opls_140 8 LEU HD12 42 0.06 1.008 + 129 opls_140 8 LEU HD13 42 0.06 1.008 + 130 opls_135 8 LEU CD2 43 -0.18 12.011 + 131 opls_140 8 LEU HD21 43 0.06 1.008 + 132 opls_140 8 LEU HD22 43 0.06 1.008 + 133 opls_140 8 LEU HD23 43 0.06 1.008 + 134 opls_235 8 LEU C 44 0.5 12.011 + 135 opls_236 8 LEU O 44 -0.5 15.9994 ; qtot 2 +; residue 9 ALA rtp ALA q 0.0 + 136 opls_238 9 ALA N 45 -0.5 14.0067 + 137 opls_241 9 ALA H 45 0.3 1.008 + 138 opls_224B 9 ALA CA 45 0.14 12.011 + 139 opls_140 9 ALA HA 45 0.06 1.008 + 140 opls_135 9 ALA CB 46 -0.18 12.011 + 141 opls_140 9 ALA HB1 46 0.06 1.008 + 142 opls_140 9 ALA HB2 46 0.06 1.008 + 143 opls_140 9 ALA HB3 46 0.06 1.008 + 144 opls_235 9 ALA C 47 0.5 12.011 + 145 opls_236 9 ALA O 47 -0.5 15.9994 ; qtot 2 +; residue 10 ALA rtp ALA q 0.0 + 146 opls_238 10 ALA N 48 -0.5 14.0067 + 147 opls_241 10 ALA H 48 0.3 1.008 + 148 opls_224B 10 ALA CA 48 0.14 12.011 + 149 opls_140 10 ALA HA 48 0.06 1.008 + 150 opls_135 10 ALA CB 49 -0.18 12.011 + 151 opls_140 10 ALA HB1 49 0.06 1.008 + 152 opls_140 10 ALA HB2 49 0.06 1.008 + 153 opls_140 10 ALA HB3 49 0.06 1.008 + 154 opls_235 10 ALA C 50 0.5 12.011 + 155 opls_236 10 ALA O 50 -0.5 15.9994 ; qtot 2 +; residue 11 ALA rtp ALA q 0.0 + 156 opls_238 11 ALA N 51 -0.5 14.0067 + 157 opls_241 11 ALA H 51 0.3 1.008 + 158 opls_224B 11 ALA CA 51 0.14 12.011 + 159 opls_140 11 ALA HA 51 0.06 1.008 + 160 opls_135 11 ALA CB 52 -0.18 12.011 + 161 opls_140 11 ALA HB1 52 0.06 1.008 + 162 opls_140 11 ALA HB2 52 0.06 1.008 + 163 opls_140 11 ALA HB3 52 0.06 1.008 + 164 opls_235 11 ALA C 53 0.5 12.011 + 165 opls_236 11 ALA O 53 -0.5 15.9994 ; qtot 2 +; residue 12 MET rtp MET q 0.0 + 166 opls_238 12 MET N 54 -0.5 14.0067 + 167 opls_241 12 MET H 54 0.3 1.008 + 168 opls_224B 12 MET CA 54 0.14 12.011 + 169 opls_140 12 MET HA 54 0.06 1.008 + 170 opls_136 12 MET CB 55 -0.12 12.011 + 171 opls_140 12 MET HB1 55 0.06 1.008 + 172 opls_140 12 MET HB2 55 0.06 1.008 + 173 opls_210 12 MET CG 56 0.048 12.011 + 174 opls_140 12 MET HG1 56 0.06 1.008 + 175 opls_140 12 MET HG2 56 0.06 1.008 + 176 opls_202 12 MET SD 57 -0.335 32.06 + 177 opls_209 12 MET CE 58 -0.013 12.011 + 178 opls_140 12 MET HE1 58 0.06 1.008 + 179 opls_140 12 MET HE2 58 0.06 1.008 + 180 opls_140 12 MET HE3 58 0.06 1.008 + 181 opls_235 12 MET C 59 0.5 12.011 + 182 opls_236 12 MET O 59 -0.5 15.9994 ; qtot 2 +; residue 13 LYS rtp LYSH q +1.0 + 183 opls_238 13 LYS N 60 -0.5 14.0067 + 184 opls_241 13 LYS H 60 0.3 1.008 + 185 opls_224B 13 LYS CA 60 0.14 12.011 + 186 opls_140 13 LYS HA 60 0.06 1.008 + 187 opls_136 13 LYS CB 61 -0.12 12.011 + 188 opls_140 13 LYS HB1 61 0.06 1.008 + 189 opls_140 13 LYS HB2 61 0.06 1.008 + 190 opls_136 13 LYS CG 62 -0.12 12.011 + 191 opls_140 13 LYS HG1 62 0.06 1.008 + 192 opls_140 13 LYS HG2 62 0.06 1.008 + 193 opls_136 13 LYS CD 63 -0.12 12.011 + 194 opls_140 13 LYS HD1 63 0.06 1.008 + 195 opls_140 13 LYS HD2 63 0.06 1.008 + 196 opls_292 13 LYS CE 64 0.19 12.011 + 197 opls_140 13 LYS HE1 64 0.06 1.008 + 198 opls_140 13 LYS HE2 64 0.06 1.008 + 199 opls_287 13 LYS NZ 65 -0.3 14.0067 + 200 opls_290 13 LYS HZ1 65 0.33 1.008 + 201 opls_290 13 LYS HZ2 65 0.33 1.008 + 202 opls_290 13 LYS HZ3 65 0.33 1.008 + 203 opls_235 13 LYS C 66 0.5 12.011 + 204 opls_236 13 LYS O 66 -0.5 15.9994 ; qtot 3 +; residue 14 ARG rtp ARG q +1.0 + 205 opls_238 14 ARG N 67 -0.5 14.0067 + 206 opls_241 14 ARG H 67 0.3 1.008 + 207 opls_224B 14 ARG CA 67 0.14 12.011 + 208 opls_140 14 ARG HA 67 0.06 1.008 + 209 opls_136 14 ARG CB 68 -0.12 12.011 + 210 opls_140 14 ARG HB1 68 0.06 1.008 + 211 opls_140 14 ARG HB2 68 0.06 1.008 + 212 opls_308 14 ARG CG 69 -0.05 12.011 + 213 opls_140 14 ARG HG1 69 0.06 1.008 + 214 opls_140 14 ARG HG2 69 0.06 1.008 + 215 opls_307 14 ARG CD 70 0.19 12.011 + 216 opls_140 14 ARG HD1 70 0.06 1.008 + 217 opls_140 14 ARG HD2 70 0.06 1.008 + 218 opls_303 14 ARG NE 71 -0.7 14.0067 + 219 opls_304 14 ARG HE 71 0.44 1.008 + 220 opls_302 14 ARG CZ 71 0.64 12.011 + 221 opls_300 14 ARG NH1 72 -0.8 14.0067 + 222 opls_301 14 ARG HH11 72 0.46 1.008 + 223 opls_301 14 ARG HH12 72 0.46 1.008 + 224 opls_300 14 ARG NH2 73 -0.8 14.0067 + 225 opls_301 14 ARG HH21 73 0.46 1.008 + 226 opls_301 14 ARG HH22 73 0.46 1.008 + 227 opls_235 14 ARG C 74 0.5 12.011 + 228 opls_236 14 ARG O 74 -0.5 15.9994 ; qtot 4 +; residue 15 HIS rtp HISE q 0.0 + 229 opls_238 15 HIS N 75 -0.5 14.0067 + 230 opls_241 15 HIS H 75 0.3 1.008 + 231 opls_224B 15 HIS CA 75 0.14 12.011 + 232 opls_140 15 HIS HA 75 0.06 1.008 + 233 opls_505 15 HIS CB 76 -0.005 12.011 + 234 opls_140 15 HIS HB1 76 0.06 1.008 + 235 opls_140 15 HIS HB2 76 0.06 1.008 + 236 opls_507 15 HIS CG 77 -0.015 12.011 + 237 opls_511 15 HIS ND1 77 -0.49 14.0067 + 238 opls_508 15 HIS CD2 78 0.015 12.011 + 239 opls_146 15 HIS HD2 78 0.115 1.008 + 240 opls_506 15 HIS CE1 79 0.295 12.011 + 241 opls_146 15 HIS HE1 79 0.115 1.008 + 242 opls_503 15 HIS NE2 80 -0.57 14.0067 + 243 opls_504 15 HIS HE2 80 0.42 1.008 + 244 opls_235 15 HIS C 81 0.5 12.011 + 245 opls_236 15 HIS O 81 -0.5 15.9994 ; qtot 4 +; residue 16 GLY rtp GLY q 0.0 + 246 opls_238 16 GLY N 82 -0.5 14.0067 + 247 opls_241 16 GLY H 82 0.3 1.008 + 248 opls_223B 16 GLY CA 82 0.08 12.011 + 249 opls_140 16 GLY HA1 82 0.06 1.008 + 250 opls_140 16 GLY HA2 82 0.06 1.008 + 251 opls_235 16 GLY C 83 0.5 12.011 + 252 opls_236 16 GLY O 83 -0.5 15.9994 ; qtot 4 +; residue 17 LEU rtp LEU q 0.0 + 253 opls_238 17 LEU N 84 -0.5 14.0067 + 254 opls_241 17 LEU H 84 0.3 1.008 + 255 opls_224B 17 LEU CA 84 0.14 12.011 + 256 opls_140 17 LEU HA 84 0.06 1.008 + 257 opls_136 17 LEU CB 85 -0.12 12.011 + 258 opls_140 17 LEU HB1 85 0.06 1.008 + 259 opls_140 17 LEU HB2 85 0.06 1.008 + 260 opls_137 17 LEU CG 86 -0.06 12.011 + 261 opls_140 17 LEU HG 86 0.06 1.008 + 262 opls_135 17 LEU CD1 87 -0.18 12.011 + 263 opls_140 17 LEU HD11 87 0.06 1.008 + 264 opls_140 17 LEU HD12 87 0.06 1.008 + 265 opls_140 17 LEU HD13 87 0.06 1.008 + 266 opls_135 17 LEU CD2 88 -0.18 12.011 + 267 opls_140 17 LEU HD21 88 0.06 1.008 + 268 opls_140 17 LEU HD22 88 0.06 1.008 + 269 opls_140 17 LEU HD23 88 0.06 1.008 + 270 opls_235 17 LEU C 89 0.5 12.011 + 271 opls_236 17 LEU O 89 -0.5 15.9994 ; qtot 4 +; residue 18 ASP rtp ASP q -1.0 + 272 opls_238 18 ASP N 90 -0.5 14.0067 + 273 opls_241 18 ASP H 90 0.3 1.008 + 274 opls_224B 18 ASP CA 90 0.14 12.011 + 275 opls_140 18 ASP HA 90 0.06 1.008 + 276 opls_274 18 ASP CB 91 -0.22 12.011 + 277 opls_140 18 ASP HB1 91 0.06 1.008 + 278 opls_140 18 ASP HB2 91 0.06 1.008 + 279 opls_271 18 ASP CG 92 0.7 12.011 + 280 opls_272 18 ASP OD1 92 -0.8 15.9994 + 281 opls_272 18 ASP OD2 92 -0.8 15.9994 + 282 opls_235 18 ASP C 93 0.5 12.011 + 283 opls_236 18 ASP O 93 -0.5 15.9994 ; qtot 3 +; residue 19 ASN rtp ASN q 0.0 + 284 opls_238 19 ASN N 94 -0.5 14.0067 + 285 opls_241 19 ASN H 94 0.3 1.008 + 286 opls_224B 19 ASN CA 95 0.14 12.011 + 287 opls_140 19 ASN HA 95 0.06 1.008 + 288 opls_136 19 ASN CB 96 -0.12 12.011 + 289 opls_140 19 ASN HB1 96 0.06 1.008 + 290 opls_140 19 ASN HB2 96 0.06 1.008 + 291 opls_235 19 ASN CG 97 0.5 12.011 + 292 opls_236 19 ASN OD1 97 -0.5 15.9994 + 293 opls_237 19 ASN ND2 98 -0.76 14.0067 + 294 opls_240 19 ASN HD21 98 0.38 1.008 + 295 opls_240 19 ASN HD22 98 0.38 1.008 + 296 opls_235 19 ASN C 99 0.5 12.011 + 297 opls_236 19 ASN O 99 -0.5 15.9994 ; qtot 3 +; residue 20 TYR rtp TYR q 0.0 + 298 opls_238 20 TYR N 100 -0.5 14.0067 + 299 opls_241 20 TYR H 100 0.3 1.008 + 300 opls_224B 20 TYR CA 100 0.14 12.011 + 301 opls_140 20 TYR HA 100 0.06 1.008 + 302 opls_149 20 TYR CB 101 -0.005 12.011 + 303 opls_140 20 TYR HB1 101 0.06 1.008 + 304 opls_140 20 TYR HB2 101 0.06 1.008 + 305 opls_145 20 TYR CG 101 -0.115 12.011 + 306 opls_145 20 TYR CD1 102 -0.115 12.011 + 307 opls_146 20 TYR HD1 102 0.115 1.008 + 308 opls_145 20 TYR CD2 103 -0.115 12.011 + 309 opls_146 20 TYR HD2 103 0.115 1.008 + 310 opls_145 20 TYR CE1 104 -0.115 12.011 + 311 opls_146 20 TYR HE1 104 0.115 1.008 + 312 opls_145 20 TYR CE2 105 -0.115 12.011 + 313 opls_146 20 TYR HE2 105 0.115 1.008 + 314 opls_166 20 TYR CZ 106 0.15 12.011 + 315 opls_167 20 TYR OH 106 -0.585 15.9994 + 316 opls_168 20 TYR HH 106 0.435 1.008 + 317 opls_235 20 TYR C 107 0.5 12.011 + 318 opls_236 20 TYR O 107 -0.5 15.9994 ; qtot 3 +; residue 21 ARG rtp ARG q +1.0 + 319 opls_238 21 ARG N 108 -0.5 14.0067 + 320 opls_241 21 ARG H 108 0.3 1.008 + 321 opls_224B 21 ARG CA 108 0.14 12.011 + 322 opls_140 21 ARG HA 108 0.06 1.008 + 323 opls_136 21 ARG CB 109 -0.12 12.011 + 324 opls_140 21 ARG HB1 109 0.06 1.008 + 325 opls_140 21 ARG HB2 109 0.06 1.008 + 326 opls_308 21 ARG CG 110 -0.05 12.011 + 327 opls_140 21 ARG HG1 110 0.06 1.008 + 328 opls_140 21 ARG HG2 110 0.06 1.008 + 329 opls_307 21 ARG CD 111 0.19 12.011 + 330 opls_140 21 ARG HD1 111 0.06 1.008 + 331 opls_140 21 ARG HD2 111 0.06 1.008 + 332 opls_303 21 ARG NE 112 -0.7 14.0067 + 333 opls_304 21 ARG HE 112 0.44 1.008 + 334 opls_302 21 ARG CZ 112 0.64 12.011 + 335 opls_300 21 ARG NH1 113 -0.8 14.0067 + 336 opls_301 21 ARG HH11 113 0.46 1.008 + 337 opls_301 21 ARG HH12 113 0.46 1.008 + 338 opls_300 21 ARG NH2 114 -0.8 14.0067 + 339 opls_301 21 ARG HH21 114 0.46 1.008 + 340 opls_301 21 ARG HH22 114 0.46 1.008 + 341 opls_235 21 ARG C 115 0.5 12.011 + 342 opls_236 21 ARG O 115 -0.5 15.9994 ; qtot 4 +; residue 22 GLY rtp GLY q 0.0 + 343 opls_238 22 GLY N 116 -0.5 14.0067 + 344 opls_241 22 GLY H 116 0.3 1.008 + 345 opls_223B 22 GLY CA 116 0.08 12.011 + 346 opls_140 22 GLY HA1 116 0.06 1.008 + 347 opls_140 22 GLY HA2 116 0.06 1.008 + 348 opls_235 22 GLY C 117 0.5 12.011 + 349 opls_236 22 GLY O 117 -0.5 15.9994 ; qtot 4 +; residue 23 TYR rtp TYR q 0.0 + 350 opls_238 23 TYR N 118 -0.5 14.0067 + 351 opls_241 23 TYR H 118 0.3 1.008 + 352 opls_224B 23 TYR CA 118 0.14 12.011 + 353 opls_140 23 TYR HA 118 0.06 1.008 + 354 opls_149 23 TYR CB 119 -0.005 12.011 + 355 opls_140 23 TYR HB1 119 0.06 1.008 + 356 opls_140 23 TYR HB2 119 0.06 1.008 + 357 opls_145 23 TYR CG 119 -0.115 12.011 + 358 opls_145 23 TYR CD1 120 -0.115 12.011 + 359 opls_146 23 TYR HD1 120 0.115 1.008 + 360 opls_145 23 TYR CD2 121 -0.115 12.011 + 361 opls_146 23 TYR HD2 121 0.115 1.008 + 362 opls_145 23 TYR CE1 122 -0.115 12.011 + 363 opls_146 23 TYR HE1 122 0.115 1.008 + 364 opls_145 23 TYR CE2 123 -0.115 12.011 + 365 opls_146 23 TYR HE2 123 0.115 1.008 + 366 opls_166 23 TYR CZ 124 0.15 12.011 + 367 opls_167 23 TYR OH 124 -0.585 15.9994 + 368 opls_168 23 TYR HH 124 0.435 1.008 + 369 opls_235 23 TYR C 125 0.5 12.011 + 370 opls_236 23 TYR O 125 -0.5 15.9994 ; qtot 4 +; residue 24 SER rtp SER q 0.0 + 371 opls_238 24 SER N 126 -0.5 14.0067 + 372 opls_241 24 SER H 126 0.3 1.008 + 373 opls_224B 24 SER CA 126 0.14 12.011 + 374 opls_140 24 SER HA 126 0.06 1.008 + 375 opls_157 24 SER CB 127 0.145 12.011 + 376 opls_140 24 SER HB1 127 0.06 1.008 + 377 opls_140 24 SER HB2 127 0.06 1.008 + 378 opls_154 24 SER OG 128 -0.683 15.9994 + 379 opls_155 24 SER HG 128 0.418 1.008 + 380 opls_235 24 SER C 129 0.5 12.011 + 381 opls_236 24 SER O 129 -0.5 15.9994 ; qtot 4 +; residue 25 LEU rtp LEU q 0.0 + 382 opls_238 25 LEU N 130 -0.5 14.0067 + 383 opls_241 25 LEU H 130 0.3 1.008 + 384 opls_224B 25 LEU CA 130 0.14 12.011 + 385 opls_140 25 LEU HA 130 0.06 1.008 + 386 opls_136 25 LEU CB 131 -0.12 12.011 + 387 opls_140 25 LEU HB1 131 0.06 1.008 + 388 opls_140 25 LEU HB2 131 0.06 1.008 + 389 opls_137 25 LEU CG 132 -0.06 12.011 + 390 opls_140 25 LEU HG 132 0.06 1.008 + 391 opls_135 25 LEU CD1 133 -0.18 12.011 + 392 opls_140 25 LEU HD11 133 0.06 1.008 + 393 opls_140 25 LEU HD12 133 0.06 1.008 + 394 opls_140 25 LEU HD13 133 0.06 1.008 + 395 opls_135 25 LEU CD2 134 -0.18 12.011 + 396 opls_140 25 LEU HD21 134 0.06 1.008 + 397 opls_140 25 LEU HD22 134 0.06 1.008 + 398 opls_140 25 LEU HD23 134 0.06 1.008 + 399 opls_235 25 LEU C 135 0.5 12.011 + 400 opls_236 25 LEU O 135 -0.5 15.9994 ; qtot 4 +; residue 26 GLY rtp GLY q 0.0 + 401 opls_238 26 GLY N 136 -0.5 14.0067 + 402 opls_241 26 GLY H 136 0.3 1.008 + 403 opls_223B 26 GLY CA 136 0.08 12.011 + 404 opls_140 26 GLY HA1 136 0.06 1.008 + 405 opls_140 26 GLY HA2 136 0.06 1.008 + 406 opls_235 26 GLY C 137 0.5 12.011 + 407 opls_236 26 GLY O 137 -0.5 15.9994 ; qtot 4 +; residue 27 ASN rtp ASN q 0.0 + 408 opls_238 27 ASN N 138 -0.5 14.0067 + 409 opls_241 27 ASN H 138 0.3 1.008 + 410 opls_224B 27 ASN CA 139 0.14 12.011 + 411 opls_140 27 ASN HA 139 0.06 1.008 + 412 opls_136 27 ASN CB 140 -0.12 12.011 + 413 opls_140 27 ASN HB1 140 0.06 1.008 + 414 opls_140 27 ASN HB2 140 0.06 1.008 + 415 opls_235 27 ASN CG 141 0.5 12.011 + 416 opls_236 27 ASN OD1 141 -0.5 15.9994 + 417 opls_237 27 ASN ND2 142 -0.76 14.0067 + 418 opls_240 27 ASN HD21 142 0.38 1.008 + 419 opls_240 27 ASN HD22 142 0.38 1.008 + 420 opls_235 27 ASN C 143 0.5 12.011 + 421 opls_236 27 ASN O 143 -0.5 15.9994 ; qtot 4 +; residue 28 TRP rtp TRP q 0.0 + 422 opls_238 28 TRP N 144 -0.5 14.0067 + 423 opls_241 28 TRP H 144 0.3 1.008 + 424 opls_224B 28 TRP CA 144 0.14 12.011 + 425 opls_140 28 TRP HA 144 0.06 1.008 + 426 opls_136 28 TRP CB 145 -0.12 12.011 + 427 opls_140 28 TRP HB1 145 0.06 1.008 + 428 opls_140 28 TRP HB2 145 0.06 1.008 + 429 opls_500 28 TRP CG 146 0.075 12.011 + 430 opls_514 28 TRP CD1 147 -0.115 12.011 + 431 opls_146 28 TRP HD1 147 0.115 1.008 + 432 opls_501 28 TRP CD2 148 -0.055 12.011 + 433 opls_503 28 TRP NE1 149 -0.57 14.0067 + 434 opls_504 28 TRP HE1 149 0.42 1.008 + 435 opls_502 28 TRP CE2 149 0.13 12.011 + 436 opls_145 28 TRP CE3 150 -0.115 12.011 + 437 opls_146 28 TRP HE3 150 0.115 1.008 + 438 opls_145 28 TRP CZ2 151 -0.115 12.011 + 439 opls_146 28 TRP HZ2 151 0.115 1.008 + 440 opls_145 28 TRP CZ3 152 -0.115 12.011 + 441 opls_146 28 TRP HZ3 152 0.115 1.008 + 442 opls_145 28 TRP CH2 153 -0.115 12.011 + 443 opls_146 28 TRP HH2 153 0.115 1.008 + 444 opls_235 28 TRP C 154 0.5 12.011 + 445 opls_236 28 TRP O 154 -0.5 15.9994 ; qtot 4 +; residue 29 VAL rtp VAL q 0.0 + 446 opls_238 29 VAL N 155 -0.5 14.0067 + 447 opls_241 29 VAL H 155 0.3 1.008 + 448 opls_224B 29 VAL CA 155 0.14 12.011 + 449 opls_140 29 VAL HA 155 0.06 1.008 + 450 opls_137 29 VAL CB 156 -0.06 12.011 + 451 opls_140 29 VAL HB 156 0.06 1.008 + 452 opls_135 29 VAL CG1 157 -0.18 12.011 + 453 opls_140 29 VAL HG11 157 0.06 1.008 + 454 opls_140 29 VAL HG12 157 0.06 1.008 + 455 opls_140 29 VAL HG13 157 0.06 1.008 + 456 opls_135 29 VAL CG2 158 -0.18 12.011 + 457 opls_140 29 VAL HG21 158 0.06 1.008 + 458 opls_140 29 VAL HG22 158 0.06 1.008 + 459 opls_140 29 VAL HG23 158 0.06 1.008 + 460 opls_235 29 VAL C 159 0.5 12.011 + 461 opls_236 29 VAL O 159 -0.5 15.9994 ; qtot 4 +; residue 30 CYS rtp CYS2 q 0.0 + 462 opls_238 30 CYS N 160 -0.5 14.0067 + 463 opls_241 30 CYS H 160 0.3 1.008 + 464 opls_224B 30 CYS CA 160 0.14 12.011 + 465 opls_140 30 CYS HA 160 0.06 1.008 + 466 opls_214 30 CYS CB 161 0.0975 12.011 + 467 opls_140 30 CYS HB1 161 0.06 1.008 + 468 opls_140 30 CYS HB2 161 0.06 1.008 + 469 opls_203 30 CYS SG 161 -0.2175 32.06 + 470 opls_235 30 CYS C 162 0.5 12.011 + 471 opls_236 30 CYS O 162 -0.5 15.9994 ; qtot 4 +; residue 31 ALA rtp ALA q 0.0 + 472 opls_238 31 ALA N 163 -0.5 14.0067 + 473 opls_241 31 ALA H 163 0.3 1.008 + 474 opls_224B 31 ALA CA 163 0.14 12.011 + 475 opls_140 31 ALA HA 163 0.06 1.008 + 476 opls_135 31 ALA CB 164 -0.18 12.011 + 477 opls_140 31 ALA HB1 164 0.06 1.008 + 478 opls_140 31 ALA HB2 164 0.06 1.008 + 479 opls_140 31 ALA HB3 164 0.06 1.008 + 480 opls_235 31 ALA C 165 0.5 12.011 + 481 opls_236 31 ALA O 165 -0.5 15.9994 ; qtot 4 +; residue 32 ALA rtp ALA q 0.0 + 482 opls_238 32 ALA N 166 -0.5 14.0067 + 483 opls_241 32 ALA H 166 0.3 1.008 + 484 opls_224B 32 ALA CA 166 0.14 12.011 + 485 opls_140 32 ALA HA 166 0.06 1.008 + 486 opls_135 32 ALA CB 167 -0.18 12.011 + 487 opls_140 32 ALA HB1 167 0.06 1.008 + 488 opls_140 32 ALA HB2 167 0.06 1.008 + 489 opls_140 32 ALA HB3 167 0.06 1.008 + 490 opls_235 32 ALA C 168 0.5 12.011 + 491 opls_236 32 ALA O 168 -0.5 15.9994 ; qtot 4 +; residue 33 LYS rtp LYSH q +1.0 + 492 opls_238 33 LYS N 169 -0.5 14.0067 + 493 opls_241 33 LYS H 169 0.3 1.008 + 494 opls_224B 33 LYS CA 169 0.14 12.011 + 495 opls_140 33 LYS HA 169 0.06 1.008 + 496 opls_136 33 LYS CB 170 -0.12 12.011 + 497 opls_140 33 LYS HB1 170 0.06 1.008 + 498 opls_140 33 LYS HB2 170 0.06 1.008 + 499 opls_136 33 LYS CG 171 -0.12 12.011 + 500 opls_140 33 LYS HG1 171 0.06 1.008 + 501 opls_140 33 LYS HG2 171 0.06 1.008 + 502 opls_136 33 LYS CD 172 -0.12 12.011 + 503 opls_140 33 LYS HD1 172 0.06 1.008 + 504 opls_140 33 LYS HD2 172 0.06 1.008 + 505 opls_292 33 LYS CE 173 0.19 12.011 + 506 opls_140 33 LYS HE1 173 0.06 1.008 + 507 opls_140 33 LYS HE2 173 0.06 1.008 + 508 opls_287 33 LYS NZ 174 -0.3 14.0067 + 509 opls_290 33 LYS HZ1 174 0.33 1.008 + 510 opls_290 33 LYS HZ2 174 0.33 1.008 + 511 opls_290 33 LYS HZ3 174 0.33 1.008 + 512 opls_235 33 LYS C 175 0.5 12.011 + 513 opls_236 33 LYS O 175 -0.5 15.9994 ; qtot 5 +; residue 34 PHE rtp PHE q 0.0 + 514 opls_238 34 PHE N 176 -0.5 14.0067 + 515 opls_241 34 PHE H 176 0.3 1.008 + 516 opls_224B 34 PHE CA 176 0.14 12.011 + 517 opls_140 34 PHE HA 176 0.06 1.008 + 518 opls_149 34 PHE CB 177 -0.005 12.011 + 519 opls_140 34 PHE HB1 177 0.06 1.008 + 520 opls_140 34 PHE HB2 177 0.06 1.008 + 521 opls_145 34 PHE CG 177 -0.115 12.011 + 522 opls_145 34 PHE CD1 178 -0.115 12.011 + 523 opls_146 34 PHE HD1 178 0.115 1.008 + 524 opls_145 34 PHE CD2 179 -0.115 12.011 + 525 opls_146 34 PHE HD2 179 0.115 1.008 + 526 opls_145 34 PHE CE1 180 -0.115 12.011 + 527 opls_146 34 PHE HE1 180 0.115 1.008 + 528 opls_145 34 PHE CE2 181 -0.115 12.011 + 529 opls_146 34 PHE HE2 181 0.115 1.008 + 530 opls_145 34 PHE CZ 182 -0.115 12.011 + 531 opls_146 34 PHE HZ 182 0.115 1.008 + 532 opls_235 34 PHE C 183 0.5 12.011 + 533 opls_236 34 PHE O 183 -0.5 15.9994 ; qtot 5 +; residue 35 GLU rtp GLU q -1.0 + 534 opls_238 35 GLU N 184 -0.5 14.0067 + 535 opls_241 35 GLU H 184 0.3 1.008 + 536 opls_224B 35 GLU CA 184 0.14 12.011 + 537 opls_140 35 GLU HA 184 0.06 1.008 + 538 opls_136 35 GLU CB 185 -0.12 12.011 + 539 opls_140 35 GLU HB1 185 0.06 1.008 + 540 opls_140 35 GLU HB2 185 0.06 1.008 + 541 opls_274 35 GLU CG 186 -0.22 12.011 + 542 opls_140 35 GLU HG1 186 0.06 1.008 + 543 opls_140 35 GLU HG2 186 0.06 1.008 + 544 opls_271 35 GLU CD 187 0.7 12.011 + 545 opls_272 35 GLU OE1 187 -0.8 15.9994 + 546 opls_272 35 GLU OE2 187 -0.8 15.9994 + 547 opls_235 35 GLU C 188 0.5 12.011 + 548 opls_236 35 GLU O 188 -0.5 15.9994 ; qtot 4 +; residue 36 SER rtp SER q 0.0 + 549 opls_238 36 SER N 189 -0.5 14.0067 + 550 opls_241 36 SER H 189 0.3 1.008 + 551 opls_224B 36 SER CA 189 0.14 12.011 + 552 opls_140 36 SER HA 189 0.06 1.008 + 553 opls_157 36 SER CB 190 0.145 12.011 + 554 opls_140 36 SER HB1 190 0.06 1.008 + 555 opls_140 36 SER HB2 190 0.06 1.008 + 556 opls_154 36 SER OG 191 -0.683 15.9994 + 557 opls_155 36 SER HG 191 0.418 1.008 + 558 opls_235 36 SER C 192 0.5 12.011 + 559 opls_236 36 SER O 192 -0.5 15.9994 ; qtot 4 +; residue 37 ASN rtp ASN q 0.0 + 560 opls_238 37 ASN N 193 -0.5 14.0067 + 561 opls_241 37 ASN H 193 0.3 1.008 + 562 opls_224B 37 ASN CA 194 0.14 12.011 + 563 opls_140 37 ASN HA 194 0.06 1.008 + 564 opls_136 37 ASN CB 195 -0.12 12.011 + 565 opls_140 37 ASN HB1 195 0.06 1.008 + 566 opls_140 37 ASN HB2 195 0.06 1.008 + 567 opls_235 37 ASN CG 196 0.5 12.011 + 568 opls_236 37 ASN OD1 196 -0.5 15.9994 + 569 opls_237 37 ASN ND2 197 -0.76 14.0067 + 570 opls_240 37 ASN HD21 197 0.38 1.008 + 571 opls_240 37 ASN HD22 197 0.38 1.008 + 572 opls_235 37 ASN C 198 0.5 12.011 + 573 opls_236 37 ASN O 198 -0.5 15.9994 ; qtot 4 +; residue 38 PHE rtp PHE q 0.0 + 574 opls_238 38 PHE N 199 -0.5 14.0067 + 575 opls_241 38 PHE H 199 0.3 1.008 + 576 opls_224B 38 PHE CA 199 0.14 12.011 + 577 opls_140 38 PHE HA 199 0.06 1.008 + 578 opls_149 38 PHE CB 200 -0.005 12.011 + 579 opls_140 38 PHE HB1 200 0.06 1.008 + 580 opls_140 38 PHE HB2 200 0.06 1.008 + 581 opls_145 38 PHE CG 200 -0.115 12.011 + 582 opls_145 38 PHE CD1 201 -0.115 12.011 + 583 opls_146 38 PHE HD1 201 0.115 1.008 + 584 opls_145 38 PHE CD2 202 -0.115 12.011 + 585 opls_146 38 PHE HD2 202 0.115 1.008 + 586 opls_145 38 PHE CE1 203 -0.115 12.011 + 587 opls_146 38 PHE HE1 203 0.115 1.008 + 588 opls_145 38 PHE CE2 204 -0.115 12.011 + 589 opls_146 38 PHE HE2 204 0.115 1.008 + 590 opls_145 38 PHE CZ 205 -0.115 12.011 + 591 opls_146 38 PHE HZ 205 0.115 1.008 + 592 opls_235 38 PHE C 206 0.5 12.011 + 593 opls_236 38 PHE O 206 -0.5 15.9994 ; qtot 4 +; residue 39 ASN rtp ASN q 0.0 + 594 opls_238 39 ASN N 207 -0.5 14.0067 + 595 opls_241 39 ASN H 207 0.3 1.008 + 596 opls_224B 39 ASN CA 208 0.14 12.011 + 597 opls_140 39 ASN HA 208 0.06 1.008 + 598 opls_136 39 ASN CB 209 -0.12 12.011 + 599 opls_140 39 ASN HB1 209 0.06 1.008 + 600 opls_140 39 ASN HB2 209 0.06 1.008 + 601 opls_235 39 ASN CG 210 0.5 12.011 + 602 opls_236 39 ASN OD1 210 -0.5 15.9994 + 603 opls_237 39 ASN ND2 211 -0.76 14.0067 + 604 opls_240 39 ASN HD21 211 0.38 1.008 + 605 opls_240 39 ASN HD22 211 0.38 1.008 + 606 opls_235 39 ASN C 212 0.5 12.011 + 607 opls_236 39 ASN O 212 -0.5 15.9994 ; qtot 4 +; residue 40 THR rtp THR q 0.0 + 608 opls_238 40 THR N 213 -0.5 14.0067 + 609 opls_241 40 THR H 213 0.3 1.008 + 610 opls_224B 40 THR CA 213 0.14 12.011 + 611 opls_140 40 THR HA 213 0.06 1.008 + 612 opls_158 40 THR CB 214 0.205 12.011 + 613 opls_140 40 THR HB 214 0.06 1.008 + 614 opls_154 40 THR OG1 214 -0.683 15.9994 + 615 opls_155 40 THR HG1 214 0.418 1.008 + 616 opls_135 40 THR CG2 215 -0.18 12.011 + 617 opls_140 40 THR HG21 215 0.06 1.008 + 618 opls_140 40 THR HG22 215 0.06 1.008 + 619 opls_140 40 THR HG23 215 0.06 1.008 + 620 opls_235 40 THR C 216 0.5 12.011 + 621 opls_236 40 THR O 216 -0.5 15.9994 ; qtot 4 +; residue 41 GLN rtp GLN q 0.0 + 622 opls_238 41 GLN N 217 -0.5 14.0067 + 623 opls_241 41 GLN H 217 0.3 1.008 + 624 opls_224B 41 GLN CA 218 0.14 12.011 + 625 opls_140 41 GLN HA 218 0.06 1.008 + 626 opls_136 41 GLN CB 219 -0.12 12.011 + 627 opls_140 41 GLN HB1 219 0.06 1.008 + 628 opls_140 41 GLN HB2 219 0.06 1.008 + 629 opls_136 41 GLN CG 220 -0.12 12.011 + 630 opls_140 41 GLN HG1 220 0.06 1.008 + 631 opls_140 41 GLN HG2 220 0.06 1.008 + 632 opls_235 41 GLN CD 221 0.5 12.011 + 633 opls_236 41 GLN OE1 221 -0.5 15.9994 + 634 opls_237 41 GLN NE2 222 -0.76 14.0067 + 635 opls_240 41 GLN HE21 222 0.38 1.008 + 636 opls_240 41 GLN HE22 222 0.38 1.008 + 637 opls_235 41 GLN C 223 0.5 12.011 + 638 opls_236 41 GLN O 223 -0.5 15.9994 ; qtot 4 +; residue 42 ALA rtp ALA q 0.0 + 639 opls_238 42 ALA N 224 -0.5 14.0067 + 640 opls_241 42 ALA H 224 0.3 1.008 + 641 opls_224B 42 ALA CA 224 0.14 12.011 + 642 opls_140 42 ALA HA 224 0.06 1.008 + 643 opls_135 42 ALA CB 225 -0.18 12.011 + 644 opls_140 42 ALA HB1 225 0.06 1.008 + 645 opls_140 42 ALA HB2 225 0.06 1.008 + 646 opls_140 42 ALA HB3 225 0.06 1.008 + 647 opls_235 42 ALA C 226 0.5 12.011 + 648 opls_236 42 ALA O 226 -0.5 15.9994 ; qtot 4 +; residue 43 THR rtp THR q 0.0 + 649 opls_238 43 THR N 227 -0.5 14.0067 + 650 opls_241 43 THR H 227 0.3 1.008 + 651 opls_224B 43 THR CA 227 0.14 12.011 + 652 opls_140 43 THR HA 227 0.06 1.008 + 653 opls_158 43 THR CB 228 0.205 12.011 + 654 opls_140 43 THR HB 228 0.06 1.008 + 655 opls_154 43 THR OG1 228 -0.683 15.9994 + 656 opls_155 43 THR HG1 228 0.418 1.008 + 657 opls_135 43 THR CG2 229 -0.18 12.011 + 658 opls_140 43 THR HG21 229 0.06 1.008 + 659 opls_140 43 THR HG22 229 0.06 1.008 + 660 opls_140 43 THR HG23 229 0.06 1.008 + 661 opls_235 43 THR C 230 0.5 12.011 + 662 opls_236 43 THR O 230 -0.5 15.9994 ; qtot 4 +; residue 44 ASN rtp ASN q 0.0 + 663 opls_238 44 ASN N 231 -0.5 14.0067 + 664 opls_241 44 ASN H 231 0.3 1.008 + 665 opls_224B 44 ASN CA 232 0.14 12.011 + 666 opls_140 44 ASN HA 232 0.06 1.008 + 667 opls_136 44 ASN CB 233 -0.12 12.011 + 668 opls_140 44 ASN HB1 233 0.06 1.008 + 669 opls_140 44 ASN HB2 233 0.06 1.008 + 670 opls_235 44 ASN CG 234 0.5 12.011 + 671 opls_236 44 ASN OD1 234 -0.5 15.9994 + 672 opls_237 44 ASN ND2 235 -0.76 14.0067 + 673 opls_240 44 ASN HD21 235 0.38 1.008 + 674 opls_240 44 ASN HD22 235 0.38 1.008 + 675 opls_235 44 ASN C 236 0.5 12.011 + 676 opls_236 44 ASN O 236 -0.5 15.9994 ; qtot 4 +; residue 45 ARG rtp ARG q +1.0 + 677 opls_238 45 ARG N 237 -0.5 14.0067 + 678 opls_241 45 ARG H 237 0.3 1.008 + 679 opls_224B 45 ARG CA 237 0.14 12.011 + 680 opls_140 45 ARG HA 237 0.06 1.008 + 681 opls_136 45 ARG CB 238 -0.12 12.011 + 682 opls_140 45 ARG HB1 238 0.06 1.008 + 683 opls_140 45 ARG HB2 238 0.06 1.008 + 684 opls_308 45 ARG CG 239 -0.05 12.011 + 685 opls_140 45 ARG HG1 239 0.06 1.008 + 686 opls_140 45 ARG HG2 239 0.06 1.008 + 687 opls_307 45 ARG CD 240 0.19 12.011 + 688 opls_140 45 ARG HD1 240 0.06 1.008 + 689 opls_140 45 ARG HD2 240 0.06 1.008 + 690 opls_303 45 ARG NE 241 -0.7 14.0067 + 691 opls_304 45 ARG HE 241 0.44 1.008 + 692 opls_302 45 ARG CZ 241 0.64 12.011 + 693 opls_300 45 ARG NH1 242 -0.8 14.0067 + 694 opls_301 45 ARG HH11 242 0.46 1.008 + 695 opls_301 45 ARG HH12 242 0.46 1.008 + 696 opls_300 45 ARG NH2 243 -0.8 14.0067 + 697 opls_301 45 ARG HH21 243 0.46 1.008 + 698 opls_301 45 ARG HH22 243 0.46 1.008 + 699 opls_235 45 ARG C 244 0.5 12.011 + 700 opls_236 45 ARG O 244 -0.5 15.9994 ; qtot 5 +; residue 46 ASN rtp ASN q 0.0 + 701 opls_238 46 ASN N 245 -0.5 14.0067 + 702 opls_241 46 ASN H 245 0.3 1.008 + 703 opls_224B 46 ASN CA 246 0.14 12.011 + 704 opls_140 46 ASN HA 246 0.06 1.008 + 705 opls_136 46 ASN CB 247 -0.12 12.011 + 706 opls_140 46 ASN HB1 247 0.06 1.008 + 707 opls_140 46 ASN HB2 247 0.06 1.008 + 708 opls_235 46 ASN CG 248 0.5 12.011 + 709 opls_236 46 ASN OD1 248 -0.5 15.9994 + 710 opls_237 46 ASN ND2 249 -0.76 14.0067 + 711 opls_240 46 ASN HD21 249 0.38 1.008 + 712 opls_240 46 ASN HD22 249 0.38 1.008 + 713 opls_235 46 ASN C 250 0.5 12.011 + 714 opls_236 46 ASN O 250 -0.5 15.9994 ; qtot 5 +; residue 47 THR rtp THR q 0.0 + 715 opls_238 47 THR N 251 -0.5 14.0067 + 716 opls_241 47 THR H 251 0.3 1.008 + 717 opls_224B 47 THR CA 251 0.14 12.011 + 718 opls_140 47 THR HA 251 0.06 1.008 + 719 opls_158 47 THR CB 252 0.205 12.011 + 720 opls_140 47 THR HB 252 0.06 1.008 + 721 opls_154 47 THR OG1 252 -0.683 15.9994 + 722 opls_155 47 THR HG1 252 0.418 1.008 + 723 opls_135 47 THR CG2 253 -0.18 12.011 + 724 opls_140 47 THR HG21 253 0.06 1.008 + 725 opls_140 47 THR HG22 253 0.06 1.008 + 726 opls_140 47 THR HG23 253 0.06 1.008 + 727 opls_235 47 THR C 254 0.5 12.011 + 728 opls_236 47 THR O 254 -0.5 15.9994 ; qtot 5 +; residue 48 ASP rtp ASP q -1.0 + 729 opls_238 48 ASP N 255 -0.5 14.0067 + 730 opls_241 48 ASP H 255 0.3 1.008 + 731 opls_224B 48 ASP CA 255 0.14 12.011 + 732 opls_140 48 ASP HA 255 0.06 1.008 + 733 opls_274 48 ASP CB 256 -0.22 12.011 + 734 opls_140 48 ASP HB1 256 0.06 1.008 + 735 opls_140 48 ASP HB2 256 0.06 1.008 + 736 opls_271 48 ASP CG 257 0.7 12.011 + 737 opls_272 48 ASP OD1 257 -0.8 15.9994 + 738 opls_272 48 ASP OD2 257 -0.8 15.9994 + 739 opls_235 48 ASP C 258 0.5 12.011 + 740 opls_236 48 ASP O 258 -0.5 15.9994 ; qtot 4 +; residue 49 GLY rtp GLY q 0.0 + 741 opls_238 49 GLY N 259 -0.5 14.0067 + 742 opls_241 49 GLY H 259 0.3 1.008 + 743 opls_223B 49 GLY CA 259 0.08 12.011 + 744 opls_140 49 GLY HA1 259 0.06 1.008 + 745 opls_140 49 GLY HA2 259 0.06 1.008 + 746 opls_235 49 GLY C 260 0.5 12.011 + 747 opls_236 49 GLY O 260 -0.5 15.9994 ; qtot 4 +; residue 50 SER rtp SER q 0.0 + 748 opls_238 50 SER N 261 -0.5 14.0067 + 749 opls_241 50 SER H 261 0.3 1.008 + 750 opls_224B 50 SER CA 261 0.14 12.011 + 751 opls_140 50 SER HA 261 0.06 1.008 + 752 opls_157 50 SER CB 262 0.145 12.011 + 753 opls_140 50 SER HB1 262 0.06 1.008 + 754 opls_140 50 SER HB2 262 0.06 1.008 + 755 opls_154 50 SER OG 263 -0.683 15.9994 + 756 opls_155 50 SER HG 263 0.418 1.008 + 757 opls_235 50 SER C 264 0.5 12.011 + 758 opls_236 50 SER O 264 -0.5 15.9994 ; qtot 4 +; residue 51 THR rtp THR q 0.0 + 759 opls_238 51 THR N 265 -0.5 14.0067 + 760 opls_241 51 THR H 265 0.3 1.008 + 761 opls_224B 51 THR CA 265 0.14 12.011 + 762 opls_140 51 THR HA 265 0.06 1.008 + 763 opls_158 51 THR CB 266 0.205 12.011 + 764 opls_140 51 THR HB 266 0.06 1.008 + 765 opls_154 51 THR OG1 266 -0.683 15.9994 + 766 opls_155 51 THR HG1 266 0.418 1.008 + 767 opls_135 51 THR CG2 267 -0.18 12.011 + 768 opls_140 51 THR HG21 267 0.06 1.008 + 769 opls_140 51 THR HG22 267 0.06 1.008 + 770 opls_140 51 THR HG23 267 0.06 1.008 + 771 opls_235 51 THR C 268 0.5 12.011 + 772 opls_236 51 THR O 268 -0.5 15.9994 ; qtot 4 +; residue 52 ASP rtp ASP q -1.0 + 773 opls_238 52 ASP N 269 -0.5 14.0067 + 774 opls_241 52 ASP H 269 0.3 1.008 + 775 opls_224B 52 ASP CA 269 0.14 12.011 + 776 opls_140 52 ASP HA 269 0.06 1.008 + 777 opls_274 52 ASP CB 270 -0.22 12.011 + 778 opls_140 52 ASP HB1 270 0.06 1.008 + 779 opls_140 52 ASP HB2 270 0.06 1.008 + 780 opls_271 52 ASP CG 271 0.7 12.011 + 781 opls_272 52 ASP OD1 271 -0.8 15.9994 + 782 opls_272 52 ASP OD2 271 -0.8 15.9994 + 783 opls_235 52 ASP C 272 0.5 12.011 + 784 opls_236 52 ASP O 272 -0.5 15.9994 ; qtot 3 +; residue 53 TYR rtp TYR q 0.0 + 785 opls_238 53 TYR N 273 -0.5 14.0067 + 786 opls_241 53 TYR H 273 0.3 1.008 + 787 opls_224B 53 TYR CA 273 0.14 12.011 + 788 opls_140 53 TYR HA 273 0.06 1.008 + 789 opls_149 53 TYR CB 274 -0.005 12.011 + 790 opls_140 53 TYR HB1 274 0.06 1.008 + 791 opls_140 53 TYR HB2 274 0.06 1.008 + 792 opls_145 53 TYR CG 274 -0.115 12.011 + 793 opls_145 53 TYR CD1 275 -0.115 12.011 + 794 opls_146 53 TYR HD1 275 0.115 1.008 + 795 opls_145 53 TYR CD2 276 -0.115 12.011 + 796 opls_146 53 TYR HD2 276 0.115 1.008 + 797 opls_145 53 TYR CE1 277 -0.115 12.011 + 798 opls_146 53 TYR HE1 277 0.115 1.008 + 799 opls_145 53 TYR CE2 278 -0.115 12.011 + 800 opls_146 53 TYR HE2 278 0.115 1.008 + 801 opls_166 53 TYR CZ 279 0.15 12.011 + 802 opls_167 53 TYR OH 279 -0.585 15.9994 + 803 opls_168 53 TYR HH 279 0.435 1.008 + 804 opls_235 53 TYR C 280 0.5 12.011 + 805 opls_236 53 TYR O 280 -0.5 15.9994 ; qtot 3 +; residue 54 GLY rtp GLY q 0.0 + 806 opls_238 54 GLY N 281 -0.5 14.0067 + 807 opls_241 54 GLY H 281 0.3 1.008 + 808 opls_223B 54 GLY CA 281 0.08 12.011 + 809 opls_140 54 GLY HA1 281 0.06 1.008 + 810 opls_140 54 GLY HA2 281 0.06 1.008 + 811 opls_235 54 GLY C 282 0.5 12.011 + 812 opls_236 54 GLY O 282 -0.5 15.9994 ; qtot 3 +; residue 55 ILE rtp ILE q 0.0 + 813 opls_238 55 ILE N 283 -0.5 14.0067 + 814 opls_241 55 ILE H 283 0.3 1.008 + 815 opls_224B 55 ILE CA 283 0.14 12.011 + 816 opls_140 55 ILE HA 283 0.06 1.008 + 817 opls_137 55 ILE CB 284 -0.06 12.011 + 818 opls_140 55 ILE HB 284 0.06 1.008 + 819 opls_136 55 ILE CG1 285 -0.12 12.011 + 820 opls_140 55 ILE HG11 285 0.06 1.008 + 821 opls_140 55 ILE HG12 285 0.06 1.008 + 822 opls_135 55 ILE CG2 286 -0.18 12.011 + 823 opls_140 55 ILE HG21 286 0.06 1.008 + 824 opls_140 55 ILE HG22 286 0.06 1.008 + 825 opls_140 55 ILE HG23 286 0.06 1.008 + 826 opls_135 55 ILE CD 287 -0.18 12.011 + 827 opls_140 55 ILE HD1 287 0.06 1.008 + 828 opls_140 55 ILE HD2 287 0.06 1.008 + 829 opls_140 55 ILE HD3 287 0.06 1.008 + 830 opls_235 55 ILE C 288 0.5 12.011 + 831 opls_236 55 ILE O 288 -0.5 15.9994 ; qtot 3 +; residue 56 LEU rtp LEU q 0.0 + 832 opls_238 56 LEU N 289 -0.5 14.0067 + 833 opls_241 56 LEU H 289 0.3 1.008 + 834 opls_224B 56 LEU CA 289 0.14 12.011 + 835 opls_140 56 LEU HA 289 0.06 1.008 + 836 opls_136 56 LEU CB 290 -0.12 12.011 + 837 opls_140 56 LEU HB1 290 0.06 1.008 + 838 opls_140 56 LEU HB2 290 0.06 1.008 + 839 opls_137 56 LEU CG 291 -0.06 12.011 + 840 opls_140 56 LEU HG 291 0.06 1.008 + 841 opls_135 56 LEU CD1 292 -0.18 12.011 + 842 opls_140 56 LEU HD11 292 0.06 1.008 + 843 opls_140 56 LEU HD12 292 0.06 1.008 + 844 opls_140 56 LEU HD13 292 0.06 1.008 + 845 opls_135 56 LEU CD2 293 -0.18 12.011 + 846 opls_140 56 LEU HD21 293 0.06 1.008 + 847 opls_140 56 LEU HD22 293 0.06 1.008 + 848 opls_140 56 LEU HD23 293 0.06 1.008 + 849 opls_235 56 LEU C 294 0.5 12.011 + 850 opls_236 56 LEU O 294 -0.5 15.9994 ; qtot 3 +; residue 57 GLN rtp GLN q 0.0 + 851 opls_238 57 GLN N 295 -0.5 14.0067 + 852 opls_241 57 GLN H 295 0.3 1.008 + 853 opls_224B 57 GLN CA 296 0.14 12.011 + 854 opls_140 57 GLN HA 296 0.06 1.008 + 855 opls_136 57 GLN CB 297 -0.12 12.011 + 856 opls_140 57 GLN HB1 297 0.06 1.008 + 857 opls_140 57 GLN HB2 297 0.06 1.008 + 858 opls_136 57 GLN CG 298 -0.12 12.011 + 859 opls_140 57 GLN HG1 298 0.06 1.008 + 860 opls_140 57 GLN HG2 298 0.06 1.008 + 861 opls_235 57 GLN CD 299 0.5 12.011 + 862 opls_236 57 GLN OE1 299 -0.5 15.9994 + 863 opls_237 57 GLN NE2 300 -0.76 14.0067 + 864 opls_240 57 GLN HE21 300 0.38 1.008 + 865 opls_240 57 GLN HE22 300 0.38 1.008 + 866 opls_235 57 GLN C 301 0.5 12.011 + 867 opls_236 57 GLN O 301 -0.5 15.9994 ; qtot 3 +; residue 58 ILE rtp ILE q 0.0 + 868 opls_238 58 ILE N 302 -0.5 14.0067 + 869 opls_241 58 ILE H 302 0.3 1.008 + 870 opls_224B 58 ILE CA 302 0.14 12.011 + 871 opls_140 58 ILE HA 302 0.06 1.008 + 872 opls_137 58 ILE CB 303 -0.06 12.011 + 873 opls_140 58 ILE HB 303 0.06 1.008 + 874 opls_136 58 ILE CG1 304 -0.12 12.011 + 875 opls_140 58 ILE HG11 304 0.06 1.008 + 876 opls_140 58 ILE HG12 304 0.06 1.008 + 877 opls_135 58 ILE CG2 305 -0.18 12.011 + 878 opls_140 58 ILE HG21 305 0.06 1.008 + 879 opls_140 58 ILE HG22 305 0.06 1.008 + 880 opls_140 58 ILE HG23 305 0.06 1.008 + 881 opls_135 58 ILE CD 306 -0.18 12.011 + 882 opls_140 58 ILE HD1 306 0.06 1.008 + 883 opls_140 58 ILE HD2 306 0.06 1.008 + 884 opls_140 58 ILE HD3 306 0.06 1.008 + 885 opls_235 58 ILE C 307 0.5 12.011 + 886 opls_236 58 ILE O 307 -0.5 15.9994 ; qtot 3 +; residue 59 ASN rtp ASN q 0.0 + 887 opls_238 59 ASN N 308 -0.5 14.0067 + 888 opls_241 59 ASN H 308 0.3 1.008 + 889 opls_224B 59 ASN CA 309 0.14 12.011 + 890 opls_140 59 ASN HA 309 0.06 1.008 + 891 opls_136 59 ASN CB 310 -0.12 12.011 + 892 opls_140 59 ASN HB1 310 0.06 1.008 + 893 opls_140 59 ASN HB2 310 0.06 1.008 + 894 opls_235 59 ASN CG 311 0.5 12.011 + 895 opls_236 59 ASN OD1 311 -0.5 15.9994 + 896 opls_237 59 ASN ND2 312 -0.76 14.0067 + 897 opls_240 59 ASN HD21 312 0.38 1.008 + 898 opls_240 59 ASN HD22 312 0.38 1.008 + 899 opls_235 59 ASN C 313 0.5 12.011 + 900 opls_236 59 ASN O 313 -0.5 15.9994 ; qtot 3 +; residue 60 SER rtp SER q 0.0 + 901 opls_238 60 SER N 314 -0.5 14.0067 + 902 opls_241 60 SER H 314 0.3 1.008 + 903 opls_224B 60 SER CA 314 0.14 12.011 + 904 opls_140 60 SER HA 314 0.06 1.008 + 905 opls_157 60 SER CB 315 0.145 12.011 + 906 opls_140 60 SER HB1 315 0.06 1.008 + 907 opls_140 60 SER HB2 315 0.06 1.008 + 908 opls_154 60 SER OG 316 -0.683 15.9994 + 909 opls_155 60 SER HG 316 0.418 1.008 + 910 opls_235 60 SER C 317 0.5 12.011 + 911 opls_236 60 SER O 317 -0.5 15.9994 ; qtot 3 +; residue 61 ARG rtp ARG q +1.0 + 912 opls_238 61 ARG N 318 -0.5 14.0067 + 913 opls_241 61 ARG H 318 0.3 1.008 + 914 opls_224B 61 ARG CA 318 0.14 12.011 + 915 opls_140 61 ARG HA 318 0.06 1.008 + 916 opls_136 61 ARG CB 319 -0.12 12.011 + 917 opls_140 61 ARG HB1 319 0.06 1.008 + 918 opls_140 61 ARG HB2 319 0.06 1.008 + 919 opls_308 61 ARG CG 320 -0.05 12.011 + 920 opls_140 61 ARG HG1 320 0.06 1.008 + 921 opls_140 61 ARG HG2 320 0.06 1.008 + 922 opls_307 61 ARG CD 321 0.19 12.011 + 923 opls_140 61 ARG HD1 321 0.06 1.008 + 924 opls_140 61 ARG HD2 321 0.06 1.008 + 925 opls_303 61 ARG NE 322 -0.7 14.0067 + 926 opls_304 61 ARG HE 322 0.44 1.008 + 927 opls_302 61 ARG CZ 322 0.64 12.011 + 928 opls_300 61 ARG NH1 323 -0.8 14.0067 + 929 opls_301 61 ARG HH11 323 0.46 1.008 + 930 opls_301 61 ARG HH12 323 0.46 1.008 + 931 opls_300 61 ARG NH2 324 -0.8 14.0067 + 932 opls_301 61 ARG HH21 324 0.46 1.008 + 933 opls_301 61 ARG HH22 324 0.46 1.008 + 934 opls_235 61 ARG C 325 0.5 12.011 + 935 opls_236 61 ARG O 325 -0.5 15.9994 ; qtot 4 +; residue 62 TRP rtp TRP q 0.0 + 936 opls_238 62 TRP N 326 -0.5 14.0067 + 937 opls_241 62 TRP H 326 0.3 1.008 + 938 opls_224B 62 TRP CA 326 0.14 12.011 + 939 opls_140 62 TRP HA 326 0.06 1.008 + 940 opls_136 62 TRP CB 327 -0.12 12.011 + 941 opls_140 62 TRP HB1 327 0.06 1.008 + 942 opls_140 62 TRP HB2 327 0.06 1.008 + 943 opls_500 62 TRP CG 328 0.075 12.011 + 944 opls_514 62 TRP CD1 329 -0.115 12.011 + 945 opls_146 62 TRP HD1 329 0.115 1.008 + 946 opls_501 62 TRP CD2 330 -0.055 12.011 + 947 opls_503 62 TRP NE1 331 -0.57 14.0067 + 948 opls_504 62 TRP HE1 331 0.42 1.008 + 949 opls_502 62 TRP CE2 331 0.13 12.011 + 950 opls_145 62 TRP CE3 332 -0.115 12.011 + 951 opls_146 62 TRP HE3 332 0.115 1.008 + 952 opls_145 62 TRP CZ2 333 -0.115 12.011 + 953 opls_146 62 TRP HZ2 333 0.115 1.008 + 954 opls_145 62 TRP CZ3 334 -0.115 12.011 + 955 opls_146 62 TRP HZ3 334 0.115 1.008 + 956 opls_145 62 TRP CH2 335 -0.115 12.011 + 957 opls_146 62 TRP HH2 335 0.115 1.008 + 958 opls_235 62 TRP C 336 0.5 12.011 + 959 opls_236 62 TRP O 336 -0.5 15.9994 ; qtot 4 +; residue 63 TRP rtp TRP q 0.0 + 960 opls_238 63 TRP N 337 -0.5 14.0067 + 961 opls_241 63 TRP H 337 0.3 1.008 + 962 opls_224B 63 TRP CA 337 0.14 12.011 + 963 opls_140 63 TRP HA 337 0.06 1.008 + 964 opls_136 63 TRP CB 338 -0.12 12.011 + 965 opls_140 63 TRP HB1 338 0.06 1.008 + 966 opls_140 63 TRP HB2 338 0.06 1.008 + 967 opls_500 63 TRP CG 339 0.075 12.011 + 968 opls_514 63 TRP CD1 340 -0.115 12.011 + 969 opls_146 63 TRP HD1 340 0.115 1.008 + 970 opls_501 63 TRP CD2 341 -0.055 12.011 + 971 opls_503 63 TRP NE1 342 -0.57 14.0067 + 972 opls_504 63 TRP HE1 342 0.42 1.008 + 973 opls_502 63 TRP CE2 342 0.13 12.011 + 974 opls_145 63 TRP CE3 343 -0.115 12.011 + 975 opls_146 63 TRP HE3 343 0.115 1.008 + 976 opls_145 63 TRP CZ2 344 -0.115 12.011 + 977 opls_146 63 TRP HZ2 344 0.115 1.008 + 978 opls_145 63 TRP CZ3 345 -0.115 12.011 + 979 opls_146 63 TRP HZ3 345 0.115 1.008 + 980 opls_145 63 TRP CH2 346 -0.115 12.011 + 981 opls_146 63 TRP HH2 346 0.115 1.008 + 982 opls_235 63 TRP C 347 0.5 12.011 + 983 opls_236 63 TRP O 347 -0.5 15.9994 ; qtot 4 +; residue 64 CYS rtp CYS2 q 0.0 + 984 opls_238 64 CYS N 348 -0.5 14.0067 + 985 opls_241 64 CYS H 348 0.3 1.008 + 986 opls_224B 64 CYS CA 348 0.14 12.011 + 987 opls_140 64 CYS HA 348 0.06 1.008 + 988 opls_214 64 CYS CB 349 0.0975 12.011 + 989 opls_140 64 CYS HB1 349 0.06 1.008 + 990 opls_140 64 CYS HB2 349 0.06 1.008 + 991 opls_203 64 CYS SG 349 -0.2175 32.06 + 992 opls_235 64 CYS C 350 0.5 12.011 + 993 opls_236 64 CYS O 350 -0.5 15.9994 ; qtot 4 +; residue 65 ASN rtp ASN q 0.0 + 994 opls_238 65 ASN N 351 -0.5 14.0067 + 995 opls_241 65 ASN H 351 0.3 1.008 + 996 opls_224B 65 ASN CA 352 0.14 12.011 + 997 opls_140 65 ASN HA 352 0.06 1.008 + 998 opls_136 65 ASN CB 353 -0.12 12.011 + 999 opls_140 65 ASN HB1 353 0.06 1.008 + 1000 opls_140 65 ASN HB2 353 0.06 1.008 + 1001 opls_235 65 ASN CG 354 0.5 12.011 + 1002 opls_236 65 ASN OD1 354 -0.5 15.9994 + 1003 opls_237 65 ASN ND2 355 -0.76 14.0067 + 1004 opls_240 65 ASN HD21 355 0.38 1.008 + 1005 opls_240 65 ASN HD22 355 0.38 1.008 + 1006 opls_235 65 ASN C 356 0.5 12.011 + 1007 opls_236 65 ASN O 356 -0.5 15.9994 ; qtot 4 +; residue 66 ASP rtp ASP q -1.0 + 1008 opls_238 66 ASP N 357 -0.5 14.0067 + 1009 opls_241 66 ASP H 357 0.3 1.008 + 1010 opls_224B 66 ASP CA 357 0.14 12.011 + 1011 opls_140 66 ASP HA 357 0.06 1.008 + 1012 opls_274 66 ASP CB 358 -0.22 12.011 + 1013 opls_140 66 ASP HB1 358 0.06 1.008 + 1014 opls_140 66 ASP HB2 358 0.06 1.008 + 1015 opls_271 66 ASP CG 359 0.7 12.011 + 1016 opls_272 66 ASP OD1 359 -0.8 15.9994 + 1017 opls_272 66 ASP OD2 359 -0.8 15.9994 + 1018 opls_235 66 ASP C 360 0.5 12.011 + 1019 opls_236 66 ASP O 360 -0.5 15.9994 ; qtot 3 +; residue 67 GLY rtp GLY q 0.0 + 1020 opls_238 67 GLY N 361 -0.5 14.0067 + 1021 opls_241 67 GLY H 361 0.3 1.008 + 1022 opls_223B 67 GLY CA 361 0.08 12.011 + 1023 opls_140 67 GLY HA1 361 0.06 1.008 + 1024 opls_140 67 GLY HA2 361 0.06 1.008 + 1025 opls_235 67 GLY C 362 0.5 12.011 + 1026 opls_236 67 GLY O 362 -0.5 15.9994 ; qtot 3 +; residue 68 ARG rtp ARG q +1.0 + 1027 opls_238 68 ARG N 363 -0.5 14.0067 + 1028 opls_241 68 ARG H 363 0.3 1.008 + 1029 opls_224B 68 ARG CA 363 0.14 12.011 + 1030 opls_140 68 ARG HA 363 0.06 1.008 + 1031 opls_136 68 ARG CB 364 -0.12 12.011 + 1032 opls_140 68 ARG HB1 364 0.06 1.008 + 1033 opls_140 68 ARG HB2 364 0.06 1.008 + 1034 opls_308 68 ARG CG 365 -0.05 12.011 + 1035 opls_140 68 ARG HG1 365 0.06 1.008 + 1036 opls_140 68 ARG HG2 365 0.06 1.008 + 1037 opls_307 68 ARG CD 366 0.19 12.011 + 1038 opls_140 68 ARG HD1 366 0.06 1.008 + 1039 opls_140 68 ARG HD2 366 0.06 1.008 + 1040 opls_303 68 ARG NE 367 -0.7 14.0067 + 1041 opls_304 68 ARG HE 367 0.44 1.008 + 1042 opls_302 68 ARG CZ 367 0.64 12.011 + 1043 opls_300 68 ARG NH1 368 -0.8 14.0067 + 1044 opls_301 68 ARG HH11 368 0.46 1.008 + 1045 opls_301 68 ARG HH12 368 0.46 1.008 + 1046 opls_300 68 ARG NH2 369 -0.8 14.0067 + 1047 opls_301 68 ARG HH21 369 0.46 1.008 + 1048 opls_301 68 ARG HH22 369 0.46 1.008 + 1049 opls_235 68 ARG C 370 0.5 12.011 + 1050 opls_236 68 ARG O 370 -0.5 15.9994 ; qtot 4 +; residue 69 THR rtp THR q 0.0 + 1051 opls_238 69 THR N 371 -0.5 14.0067 + 1052 opls_241 69 THR H 371 0.3 1.008 + 1053 opls_224B 69 THR CA 371 0.14 12.011 + 1054 opls_140 69 THR HA 371 0.06 1.008 + 1055 opls_158 69 THR CB 372 0.205 12.011 + 1056 opls_140 69 THR HB 372 0.06 1.008 + 1057 opls_154 69 THR OG1 372 -0.683 15.9994 + 1058 opls_155 69 THR HG1 372 0.418 1.008 + 1059 opls_135 69 THR CG2 373 -0.18 12.011 + 1060 opls_140 69 THR HG21 373 0.06 1.008 + 1061 opls_140 69 THR HG22 373 0.06 1.008 + 1062 opls_140 69 THR HG23 373 0.06 1.008 + 1063 opls_235 69 THR C 374 0.5 12.011 + 1064 opls_236 69 THR O 374 -0.5 15.9994 ; qtot 4 +; residue 70 PRO rtp PRO q 0.0 + 1065 opls_239 70 PRO N 375 -0.14 14.0067 + 1066 opls_246 70 PRO CA 375 0.01 12.011 + 1067 opls_140 70 PRO HA 375 0.06 1.008 + 1068 opls_136 70 PRO CB 376 -0.12 12.011 + 1069 opls_140 70 PRO HB1 376 0.06 1.008 + 1070 opls_140 70 PRO HB2 376 0.06 1.008 + 1071 opls_136 70 PRO CG 377 -0.12 12.011 + 1072 opls_140 70 PRO HG1 377 0.06 1.008 + 1073 opls_140 70 PRO HG2 377 0.06 1.008 + 1074 opls_245 70 PRO CD 378 -0.05 12.011 + 1075 opls_140 70 PRO HD1 378 0.06 1.008 + 1076 opls_140 70 PRO HD2 378 0.06 1.008 + 1077 opls_235 70 PRO C 379 0.5 12.011 + 1078 opls_236 70 PRO O 379 -0.5 15.9994 ; qtot 4 +; residue 71 GLY rtp GLY q 0.0 + 1079 opls_238 71 GLY N 380 -0.5 14.0067 + 1080 opls_241 71 GLY H 380 0.3 1.008 + 1081 opls_223B 71 GLY CA 380 0.08 12.011 + 1082 opls_140 71 GLY HA1 380 0.06 1.008 + 1083 opls_140 71 GLY HA2 380 0.06 1.008 + 1084 opls_235 71 GLY C 381 0.5 12.011 + 1085 opls_236 71 GLY O 381 -0.5 15.9994 ; qtot 4 +; residue 72 SER rtp SER q 0.0 + 1086 opls_238 72 SER N 382 -0.5 14.0067 + 1087 opls_241 72 SER H 382 0.3 1.008 + 1088 opls_224B 72 SER CA 382 0.14 12.011 + 1089 opls_140 72 SER HA 382 0.06 1.008 + 1090 opls_157 72 SER CB 383 0.145 12.011 + 1091 opls_140 72 SER HB1 383 0.06 1.008 + 1092 opls_140 72 SER HB2 383 0.06 1.008 + 1093 opls_154 72 SER OG 384 -0.683 15.9994 + 1094 opls_155 72 SER HG 384 0.418 1.008 + 1095 opls_235 72 SER C 385 0.5 12.011 + 1096 opls_236 72 SER O 385 -0.5 15.9994 ; qtot 4 +; residue 73 ARG rtp ARG q +1.0 + 1097 opls_238 73 ARG N 386 -0.5 14.0067 + 1098 opls_241 73 ARG H 386 0.3 1.008 + 1099 opls_224B 73 ARG CA 386 0.14 12.011 + 1100 opls_140 73 ARG HA 386 0.06 1.008 + 1101 opls_136 73 ARG CB 387 -0.12 12.011 + 1102 opls_140 73 ARG HB1 387 0.06 1.008 + 1103 opls_140 73 ARG HB2 387 0.06 1.008 + 1104 opls_308 73 ARG CG 388 -0.05 12.011 + 1105 opls_140 73 ARG HG1 388 0.06 1.008 + 1106 opls_140 73 ARG HG2 388 0.06 1.008 + 1107 opls_307 73 ARG CD 389 0.19 12.011 + 1108 opls_140 73 ARG HD1 389 0.06 1.008 + 1109 opls_140 73 ARG HD2 389 0.06 1.008 + 1110 opls_303 73 ARG NE 390 -0.7 14.0067 + 1111 opls_304 73 ARG HE 390 0.44 1.008 + 1112 opls_302 73 ARG CZ 390 0.64 12.011 + 1113 opls_300 73 ARG NH1 391 -0.8 14.0067 + 1114 opls_301 73 ARG HH11 391 0.46 1.008 + 1115 opls_301 73 ARG HH12 391 0.46 1.008 + 1116 opls_300 73 ARG NH2 392 -0.8 14.0067 + 1117 opls_301 73 ARG HH21 392 0.46 1.008 + 1118 opls_301 73 ARG HH22 392 0.46 1.008 + 1119 opls_235 73 ARG C 393 0.5 12.011 + 1120 opls_236 73 ARG O 393 -0.5 15.9994 ; qtot 5 +; residue 74 ASN rtp ASN q 0.0 + 1121 opls_238 74 ASN N 394 -0.5 14.0067 + 1122 opls_241 74 ASN H 394 0.3 1.008 + 1123 opls_224B 74 ASN CA 395 0.14 12.011 + 1124 opls_140 74 ASN HA 395 0.06 1.008 + 1125 opls_136 74 ASN CB 396 -0.12 12.011 + 1126 opls_140 74 ASN HB1 396 0.06 1.008 + 1127 opls_140 74 ASN HB2 396 0.06 1.008 + 1128 opls_235 74 ASN CG 397 0.5 12.011 + 1129 opls_236 74 ASN OD1 397 -0.5 15.9994 + 1130 opls_237 74 ASN ND2 398 -0.76 14.0067 + 1131 opls_240 74 ASN HD21 398 0.38 1.008 + 1132 opls_240 74 ASN HD22 398 0.38 1.008 + 1133 opls_235 74 ASN C 399 0.5 12.011 + 1134 opls_236 74 ASN O 399 -0.5 15.9994 ; qtot 5 +; residue 75 LEU rtp LEU q 0.0 + 1135 opls_238 75 LEU N 400 -0.5 14.0067 + 1136 opls_241 75 LEU H 400 0.3 1.008 + 1137 opls_224B 75 LEU CA 400 0.14 12.011 + 1138 opls_140 75 LEU HA 400 0.06 1.008 + 1139 opls_136 75 LEU CB 401 -0.12 12.011 + 1140 opls_140 75 LEU HB1 401 0.06 1.008 + 1141 opls_140 75 LEU HB2 401 0.06 1.008 + 1142 opls_137 75 LEU CG 402 -0.06 12.011 + 1143 opls_140 75 LEU HG 402 0.06 1.008 + 1144 opls_135 75 LEU CD1 403 -0.18 12.011 + 1145 opls_140 75 LEU HD11 403 0.06 1.008 + 1146 opls_140 75 LEU HD12 403 0.06 1.008 + 1147 opls_140 75 LEU HD13 403 0.06 1.008 + 1148 opls_135 75 LEU CD2 404 -0.18 12.011 + 1149 opls_140 75 LEU HD21 404 0.06 1.008 + 1150 opls_140 75 LEU HD22 404 0.06 1.008 + 1151 opls_140 75 LEU HD23 404 0.06 1.008 + 1152 opls_235 75 LEU C 405 0.5 12.011 + 1153 opls_236 75 LEU O 405 -0.5 15.9994 ; qtot 5 +; residue 76 CYS rtp CYS2 q 0.0 + 1154 opls_238 76 CYS N 406 -0.5 14.0067 + 1155 opls_241 76 CYS H 406 0.3 1.008 + 1156 opls_224B 76 CYS CA 406 0.14 12.011 + 1157 opls_140 76 CYS HA 406 0.06 1.008 + 1158 opls_214 76 CYS CB 407 0.0975 12.011 + 1159 opls_140 76 CYS HB1 407 0.06 1.008 + 1160 opls_140 76 CYS HB2 407 0.06 1.008 + 1161 opls_203 76 CYS SG 407 -0.2175 32.06 + 1162 opls_235 76 CYS C 408 0.5 12.011 + 1163 opls_236 76 CYS O 408 -0.5 15.9994 ; qtot 5 +; residue 77 ASN rtp ASN q 0.0 + 1164 opls_238 77 ASN N 409 -0.5 14.0067 + 1165 opls_241 77 ASN H 409 0.3 1.008 + 1166 opls_224B 77 ASN CA 410 0.14 12.011 + 1167 opls_140 77 ASN HA 410 0.06 1.008 + 1168 opls_136 77 ASN CB 411 -0.12 12.011 + 1169 opls_140 77 ASN HB1 411 0.06 1.008 + 1170 opls_140 77 ASN HB2 411 0.06 1.008 + 1171 opls_235 77 ASN CG 412 0.5 12.011 + 1172 opls_236 77 ASN OD1 412 -0.5 15.9994 + 1173 opls_237 77 ASN ND2 413 -0.76 14.0067 + 1174 opls_240 77 ASN HD21 413 0.38 1.008 + 1175 opls_240 77 ASN HD22 413 0.38 1.008 + 1176 opls_235 77 ASN C 414 0.5 12.011 + 1177 opls_236 77 ASN O 414 -0.5 15.9994 ; qtot 5 +; residue 78 ILE rtp ILE q 0.0 + 1178 opls_238 78 ILE N 415 -0.5 14.0067 + 1179 opls_241 78 ILE H 415 0.3 1.008 + 1180 opls_224B 78 ILE CA 415 0.14 12.011 + 1181 opls_140 78 ILE HA 415 0.06 1.008 + 1182 opls_137 78 ILE CB 416 -0.06 12.011 + 1183 opls_140 78 ILE HB 416 0.06 1.008 + 1184 opls_136 78 ILE CG1 417 -0.12 12.011 + 1185 opls_140 78 ILE HG11 417 0.06 1.008 + 1186 opls_140 78 ILE HG12 417 0.06 1.008 + 1187 opls_135 78 ILE CG2 418 -0.18 12.011 + 1188 opls_140 78 ILE HG21 418 0.06 1.008 + 1189 opls_140 78 ILE HG22 418 0.06 1.008 + 1190 opls_140 78 ILE HG23 418 0.06 1.008 + 1191 opls_135 78 ILE CD 419 -0.18 12.011 + 1192 opls_140 78 ILE HD1 419 0.06 1.008 + 1193 opls_140 78 ILE HD2 419 0.06 1.008 + 1194 opls_140 78 ILE HD3 419 0.06 1.008 + 1195 opls_235 78 ILE C 420 0.5 12.011 + 1196 opls_236 78 ILE O 420 -0.5 15.9994 ; qtot 5 +; residue 79 PRO rtp PRO q 0.0 + 1197 opls_239 79 PRO N 421 -0.14 14.0067 + 1198 opls_246 79 PRO CA 421 0.01 12.011 + 1199 opls_140 79 PRO HA 421 0.06 1.008 + 1200 opls_136 79 PRO CB 422 -0.12 12.011 + 1201 opls_140 79 PRO HB1 422 0.06 1.008 + 1202 opls_140 79 PRO HB2 422 0.06 1.008 + 1203 opls_136 79 PRO CG 423 -0.12 12.011 + 1204 opls_140 79 PRO HG1 423 0.06 1.008 + 1205 opls_140 79 PRO HG2 423 0.06 1.008 + 1206 opls_245 79 PRO CD 424 -0.05 12.011 + 1207 opls_140 79 PRO HD1 424 0.06 1.008 + 1208 opls_140 79 PRO HD2 424 0.06 1.008 + 1209 opls_235 79 PRO C 425 0.5 12.011 + 1210 opls_236 79 PRO O 425 -0.5 15.9994 ; qtot 5 +; residue 80 CYS rtp CYS2 q 0.0 + 1211 opls_238 80 CYS N 426 -0.5 14.0067 + 1212 opls_241 80 CYS H 426 0.3 1.008 + 1213 opls_224B 80 CYS CA 426 0.14 12.011 + 1214 opls_140 80 CYS HA 426 0.06 1.008 + 1215 opls_214 80 CYS CB 427 0.0975 12.011 + 1216 opls_140 80 CYS HB1 427 0.06 1.008 + 1217 opls_140 80 CYS HB2 427 0.06 1.008 + 1218 opls_203 80 CYS SG 427 -0.2175 32.06 + 1219 opls_235 80 CYS C 428 0.5 12.011 + 1220 opls_236 80 CYS O 428 -0.5 15.9994 ; qtot 5 +; residue 81 SER rtp SER q 0.0 + 1221 opls_238 81 SER N 429 -0.5 14.0067 + 1222 opls_241 81 SER H 429 0.3 1.008 + 1223 opls_224B 81 SER CA 429 0.14 12.011 + 1224 opls_140 81 SER HA 429 0.06 1.008 + 1225 opls_157 81 SER CB 430 0.145 12.011 + 1226 opls_140 81 SER HB1 430 0.06 1.008 + 1227 opls_140 81 SER HB2 430 0.06 1.008 + 1228 opls_154 81 SER OG 431 -0.683 15.9994 + 1229 opls_155 81 SER HG 431 0.418 1.008 + 1230 opls_235 81 SER C 432 0.5 12.011 + 1231 opls_236 81 SER O 432 -0.5 15.9994 ; qtot 5 +; residue 82 ALA rtp ALA q 0.0 + 1232 opls_238 82 ALA N 433 -0.5 14.0067 + 1233 opls_241 82 ALA H 433 0.3 1.008 + 1234 opls_224B 82 ALA CA 433 0.14 12.011 + 1235 opls_140 82 ALA HA 433 0.06 1.008 + 1236 opls_135 82 ALA CB 434 -0.18 12.011 + 1237 opls_140 82 ALA HB1 434 0.06 1.008 + 1238 opls_140 82 ALA HB2 434 0.06 1.008 + 1239 opls_140 82 ALA HB3 434 0.06 1.008 + 1240 opls_235 82 ALA C 435 0.5 12.011 + 1241 opls_236 82 ALA O 435 -0.5 15.9994 ; qtot 5 +; residue 83 LEU rtp LEU q 0.0 + 1242 opls_238 83 LEU N 436 -0.5 14.0067 + 1243 opls_241 83 LEU H 436 0.3 1.008 + 1244 opls_224B 83 LEU CA 436 0.14 12.011 + 1245 opls_140 83 LEU HA 436 0.06 1.008 + 1246 opls_136 83 LEU CB 437 -0.12 12.011 + 1247 opls_140 83 LEU HB1 437 0.06 1.008 + 1248 opls_140 83 LEU HB2 437 0.06 1.008 + 1249 opls_137 83 LEU CG 438 -0.06 12.011 + 1250 opls_140 83 LEU HG 438 0.06 1.008 + 1251 opls_135 83 LEU CD1 439 -0.18 12.011 + 1252 opls_140 83 LEU HD11 439 0.06 1.008 + 1253 opls_140 83 LEU HD12 439 0.06 1.008 + 1254 opls_140 83 LEU HD13 439 0.06 1.008 + 1255 opls_135 83 LEU CD2 440 -0.18 12.011 + 1256 opls_140 83 LEU HD21 440 0.06 1.008 + 1257 opls_140 83 LEU HD22 440 0.06 1.008 + 1258 opls_140 83 LEU HD23 440 0.06 1.008 + 1259 opls_235 83 LEU C 441 0.5 12.011 + 1260 opls_236 83 LEU O 441 -0.5 15.9994 ; qtot 5 +; residue 84 LEU rtp LEU q 0.0 + 1261 opls_238 84 LEU N 442 -0.5 14.0067 + 1262 opls_241 84 LEU H 442 0.3 1.008 + 1263 opls_224B 84 LEU CA 442 0.14 12.011 + 1264 opls_140 84 LEU HA 442 0.06 1.008 + 1265 opls_136 84 LEU CB 443 -0.12 12.011 + 1266 opls_140 84 LEU HB1 443 0.06 1.008 + 1267 opls_140 84 LEU HB2 443 0.06 1.008 + 1268 opls_137 84 LEU CG 444 -0.06 12.011 + 1269 opls_140 84 LEU HG 444 0.06 1.008 + 1270 opls_135 84 LEU CD1 445 -0.18 12.011 + 1271 opls_140 84 LEU HD11 445 0.06 1.008 + 1272 opls_140 84 LEU HD12 445 0.06 1.008 + 1273 opls_140 84 LEU HD13 445 0.06 1.008 + 1274 opls_135 84 LEU CD2 446 -0.18 12.011 + 1275 opls_140 84 LEU HD21 446 0.06 1.008 + 1276 opls_140 84 LEU HD22 446 0.06 1.008 + 1277 opls_140 84 LEU HD23 446 0.06 1.008 + 1278 opls_235 84 LEU C 447 0.5 12.011 + 1279 opls_236 84 LEU O 447 -0.5 15.9994 ; qtot 5 +; residue 85 SER rtp SER q 0.0 + 1280 opls_238 85 SER N 448 -0.5 14.0067 + 1281 opls_241 85 SER H 448 0.3 1.008 + 1282 opls_224B 85 SER CA 448 0.14 12.011 + 1283 opls_140 85 SER HA 448 0.06 1.008 + 1284 opls_157 85 SER CB 449 0.145 12.011 + 1285 opls_140 85 SER HB1 449 0.06 1.008 + 1286 opls_140 85 SER HB2 449 0.06 1.008 + 1287 opls_154 85 SER OG 450 -0.683 15.9994 + 1288 opls_155 85 SER HG 450 0.418 1.008 + 1289 opls_235 85 SER C 451 0.5 12.011 + 1290 opls_236 85 SER O 451 -0.5 15.9994 ; qtot 5 +; residue 86 SER rtp SER q 0.0 + 1291 opls_238 86 SER N 452 -0.5 14.0067 + 1292 opls_241 86 SER H 452 0.3 1.008 + 1293 opls_224B 86 SER CA 452 0.14 12.011 + 1294 opls_140 86 SER HA 452 0.06 1.008 + 1295 opls_157 86 SER CB 453 0.145 12.011 + 1296 opls_140 86 SER HB1 453 0.06 1.008 + 1297 opls_140 86 SER HB2 453 0.06 1.008 + 1298 opls_154 86 SER OG 454 -0.683 15.9994 + 1299 opls_155 86 SER HG 454 0.418 1.008 + 1300 opls_235 86 SER C 455 0.5 12.011 + 1301 opls_236 86 SER O 455 -0.5 15.9994 ; qtot 5 +; residue 87 ASP rtp ASP q -1.0 + 1302 opls_238 87 ASP N 456 -0.5 14.0067 + 1303 opls_241 87 ASP H 456 0.3 1.008 + 1304 opls_224B 87 ASP CA 456 0.14 12.011 + 1305 opls_140 87 ASP HA 456 0.06 1.008 + 1306 opls_274 87 ASP CB 457 -0.22 12.011 + 1307 opls_140 87 ASP HB1 457 0.06 1.008 + 1308 opls_140 87 ASP HB2 457 0.06 1.008 + 1309 opls_271 87 ASP CG 458 0.7 12.011 + 1310 opls_272 87 ASP OD1 458 -0.8 15.9994 + 1311 opls_272 87 ASP OD2 458 -0.8 15.9994 + 1312 opls_235 87 ASP C 459 0.5 12.011 + 1313 opls_236 87 ASP O 459 -0.5 15.9994 ; qtot 4 +; residue 88 ILE rtp ILE q 0.0 + 1314 opls_238 88 ILE N 460 -0.5 14.0067 + 1315 opls_241 88 ILE H 460 0.3 1.008 + 1316 opls_224B 88 ILE CA 460 0.14 12.011 + 1317 opls_140 88 ILE HA 460 0.06 1.008 + 1318 opls_137 88 ILE CB 461 -0.06 12.011 + 1319 opls_140 88 ILE HB 461 0.06 1.008 + 1320 opls_136 88 ILE CG1 462 -0.12 12.011 + 1321 opls_140 88 ILE HG11 462 0.06 1.008 + 1322 opls_140 88 ILE HG12 462 0.06 1.008 + 1323 opls_135 88 ILE CG2 463 -0.18 12.011 + 1324 opls_140 88 ILE HG21 463 0.06 1.008 + 1325 opls_140 88 ILE HG22 463 0.06 1.008 + 1326 opls_140 88 ILE HG23 463 0.06 1.008 + 1327 opls_135 88 ILE CD 464 -0.18 12.011 + 1328 opls_140 88 ILE HD1 464 0.06 1.008 + 1329 opls_140 88 ILE HD2 464 0.06 1.008 + 1330 opls_140 88 ILE HD3 464 0.06 1.008 + 1331 opls_235 88 ILE C 465 0.5 12.011 + 1332 opls_236 88 ILE O 465 -0.5 15.9994 ; qtot 4 +; residue 89 THR rtp THR q 0.0 + 1333 opls_238 89 THR N 466 -0.5 14.0067 + 1334 opls_241 89 THR H 466 0.3 1.008 + 1335 opls_224B 89 THR CA 466 0.14 12.011 + 1336 opls_140 89 THR HA 466 0.06 1.008 + 1337 opls_158 89 THR CB 467 0.205 12.011 + 1338 opls_140 89 THR HB 467 0.06 1.008 + 1339 opls_154 89 THR OG1 467 -0.683 15.9994 + 1340 opls_155 89 THR HG1 467 0.418 1.008 + 1341 opls_135 89 THR CG2 468 -0.18 12.011 + 1342 opls_140 89 THR HG21 468 0.06 1.008 + 1343 opls_140 89 THR HG22 468 0.06 1.008 + 1344 opls_140 89 THR HG23 468 0.06 1.008 + 1345 opls_235 89 THR C 469 0.5 12.011 + 1346 opls_236 89 THR O 469 -0.5 15.9994 ; qtot 4 +; residue 90 ALA rtp ALA q 0.0 + 1347 opls_238 90 ALA N 470 -0.5 14.0067 + 1348 opls_241 90 ALA H 470 0.3 1.008 + 1349 opls_224B 90 ALA CA 470 0.14 12.011 + 1350 opls_140 90 ALA HA 470 0.06 1.008 + 1351 opls_135 90 ALA CB 471 -0.18 12.011 + 1352 opls_140 90 ALA HB1 471 0.06 1.008 + 1353 opls_140 90 ALA HB2 471 0.06 1.008 + 1354 opls_140 90 ALA HB3 471 0.06 1.008 + 1355 opls_235 90 ALA C 472 0.5 12.011 + 1356 opls_236 90 ALA O 472 -0.5 15.9994 ; qtot 4 +; residue 91 SER rtp SER q 0.0 + 1357 opls_238 91 SER N 473 -0.5 14.0067 + 1358 opls_241 91 SER H 473 0.3 1.008 + 1359 opls_224B 91 SER CA 473 0.14 12.011 + 1360 opls_140 91 SER HA 473 0.06 1.008 + 1361 opls_157 91 SER CB 474 0.145 12.011 + 1362 opls_140 91 SER HB1 474 0.06 1.008 + 1363 opls_140 91 SER HB2 474 0.06 1.008 + 1364 opls_154 91 SER OG 475 -0.683 15.9994 + 1365 opls_155 91 SER HG 475 0.418 1.008 + 1366 opls_235 91 SER C 476 0.5 12.011 + 1367 opls_236 91 SER O 476 -0.5 15.9994 ; qtot 4 +; residue 92 VAL rtp VAL q 0.0 + 1368 opls_238 92 VAL N 477 -0.5 14.0067 + 1369 opls_241 92 VAL H 477 0.3 1.008 + 1370 opls_224B 92 VAL CA 477 0.14 12.011 + 1371 opls_140 92 VAL HA 477 0.06 1.008 + 1372 opls_137 92 VAL CB 478 -0.06 12.011 + 1373 opls_140 92 VAL HB 478 0.06 1.008 + 1374 opls_135 92 VAL CG1 479 -0.18 12.011 + 1375 opls_140 92 VAL HG11 479 0.06 1.008 + 1376 opls_140 92 VAL HG12 479 0.06 1.008 + 1377 opls_140 92 VAL HG13 479 0.06 1.008 + 1378 opls_135 92 VAL CG2 480 -0.18 12.011 + 1379 opls_140 92 VAL HG21 480 0.06 1.008 + 1380 opls_140 92 VAL HG22 480 0.06 1.008 + 1381 opls_140 92 VAL HG23 480 0.06 1.008 + 1382 opls_235 92 VAL C 481 0.5 12.011 + 1383 opls_236 92 VAL O 481 -0.5 15.9994 ; qtot 4 +; residue 93 ASN rtp ASN q 0.0 + 1384 opls_238 93 ASN N 482 -0.5 14.0067 + 1385 opls_241 93 ASN H 482 0.3 1.008 + 1386 opls_224B 93 ASN CA 483 0.14 12.011 + 1387 opls_140 93 ASN HA 483 0.06 1.008 + 1388 opls_136 93 ASN CB 484 -0.12 12.011 + 1389 opls_140 93 ASN HB1 484 0.06 1.008 + 1390 opls_140 93 ASN HB2 484 0.06 1.008 + 1391 opls_235 93 ASN CG 485 0.5 12.011 + 1392 opls_236 93 ASN OD1 485 -0.5 15.9994 + 1393 opls_237 93 ASN ND2 486 -0.76 14.0067 + 1394 opls_240 93 ASN HD21 486 0.38 1.008 + 1395 opls_240 93 ASN HD22 486 0.38 1.008 + 1396 opls_235 93 ASN C 487 0.5 12.011 + 1397 opls_236 93 ASN O 487 -0.5 15.9994 ; qtot 4 +; residue 94 CYS rtp CYS2 q 0.0 + 1398 opls_238 94 CYS N 488 -0.5 14.0067 + 1399 opls_241 94 CYS H 488 0.3 1.008 + 1400 opls_224B 94 CYS CA 488 0.14 12.011 + 1401 opls_140 94 CYS HA 488 0.06 1.008 + 1402 opls_214 94 CYS CB 489 0.0975 12.011 + 1403 opls_140 94 CYS HB1 489 0.06 1.008 + 1404 opls_140 94 CYS HB2 489 0.06 1.008 + 1405 opls_203 94 CYS SG 489 -0.2175 32.06 + 1406 opls_235 94 CYS C 490 0.5 12.011 + 1407 opls_236 94 CYS O 490 -0.5 15.9994 ; qtot 4 +; residue 95 ALA rtp ALA q 0.0 + 1408 opls_238 95 ALA N 491 -0.5 14.0067 + 1409 opls_241 95 ALA H 491 0.3 1.008 + 1410 opls_224B 95 ALA CA 491 0.14 12.011 + 1411 opls_140 95 ALA HA 491 0.06 1.008 + 1412 opls_135 95 ALA CB 492 -0.18 12.011 + 1413 opls_140 95 ALA HB1 492 0.06 1.008 + 1414 opls_140 95 ALA HB2 492 0.06 1.008 + 1415 opls_140 95 ALA HB3 492 0.06 1.008 + 1416 opls_235 95 ALA C 493 0.5 12.011 + 1417 opls_236 95 ALA O 493 -0.5 15.9994 ; qtot 4 +; residue 96 LYS rtp LYSH q +1.0 + 1418 opls_238 96 LYS N 494 -0.5 14.0067 + 1419 opls_241 96 LYS H 494 0.3 1.008 + 1420 opls_224B 96 LYS CA 494 0.14 12.011 + 1421 opls_140 96 LYS HA 494 0.06 1.008 + 1422 opls_136 96 LYS CB 495 -0.12 12.011 + 1423 opls_140 96 LYS HB1 495 0.06 1.008 + 1424 opls_140 96 LYS HB2 495 0.06 1.008 + 1425 opls_136 96 LYS CG 496 -0.12 12.011 + 1426 opls_140 96 LYS HG1 496 0.06 1.008 + 1427 opls_140 96 LYS HG2 496 0.06 1.008 + 1428 opls_136 96 LYS CD 497 -0.12 12.011 + 1429 opls_140 96 LYS HD1 497 0.06 1.008 + 1430 opls_140 96 LYS HD2 497 0.06 1.008 + 1431 opls_292 96 LYS CE 498 0.19 12.011 + 1432 opls_140 96 LYS HE1 498 0.06 1.008 + 1433 opls_140 96 LYS HE2 498 0.06 1.008 + 1434 opls_287 96 LYS NZ 499 -0.3 14.0067 + 1435 opls_290 96 LYS HZ1 499 0.33 1.008 + 1436 opls_290 96 LYS HZ2 499 0.33 1.008 + 1437 opls_290 96 LYS HZ3 499 0.33 1.008 + 1438 opls_235 96 LYS C 500 0.5 12.011 + 1439 opls_236 96 LYS O 500 -0.5 15.9994 ; qtot 5 +; residue 97 LYS rtp LYSH q +1.0 + 1440 opls_238 97 LYS N 501 -0.5 14.0067 + 1441 opls_241 97 LYS H 501 0.3 1.008 + 1442 opls_224B 97 LYS CA 501 0.14 12.011 + 1443 opls_140 97 LYS HA 501 0.06 1.008 + 1444 opls_136 97 LYS CB 502 -0.12 12.011 + 1445 opls_140 97 LYS HB1 502 0.06 1.008 + 1446 opls_140 97 LYS HB2 502 0.06 1.008 + 1447 opls_136 97 LYS CG 503 -0.12 12.011 + 1448 opls_140 97 LYS HG1 503 0.06 1.008 + 1449 opls_140 97 LYS HG2 503 0.06 1.008 + 1450 opls_136 97 LYS CD 504 -0.12 12.011 + 1451 opls_140 97 LYS HD1 504 0.06 1.008 + 1452 opls_140 97 LYS HD2 504 0.06 1.008 + 1453 opls_292 97 LYS CE 505 0.19 12.011 + 1454 opls_140 97 LYS HE1 505 0.06 1.008 + 1455 opls_140 97 LYS HE2 505 0.06 1.008 + 1456 opls_287 97 LYS NZ 506 -0.3 14.0067 + 1457 opls_290 97 LYS HZ1 506 0.33 1.008 + 1458 opls_290 97 LYS HZ2 506 0.33 1.008 + 1459 opls_290 97 LYS HZ3 506 0.33 1.008 + 1460 opls_235 97 LYS C 507 0.5 12.011 + 1461 opls_236 97 LYS O 507 -0.5 15.9994 ; qtot 6 +; residue 98 ILE rtp ILE q 0.0 + 1462 opls_238 98 ILE N 508 -0.5 14.0067 + 1463 opls_241 98 ILE H 508 0.3 1.008 + 1464 opls_224B 98 ILE CA 508 0.14 12.011 + 1465 opls_140 98 ILE HA 508 0.06 1.008 + 1466 opls_137 98 ILE CB 509 -0.06 12.011 + 1467 opls_140 98 ILE HB 509 0.06 1.008 + 1468 opls_136 98 ILE CG1 510 -0.12 12.011 + 1469 opls_140 98 ILE HG11 510 0.06 1.008 + 1470 opls_140 98 ILE HG12 510 0.06 1.008 + 1471 opls_135 98 ILE CG2 511 -0.18 12.011 + 1472 opls_140 98 ILE HG21 511 0.06 1.008 + 1473 opls_140 98 ILE HG22 511 0.06 1.008 + 1474 opls_140 98 ILE HG23 511 0.06 1.008 + 1475 opls_135 98 ILE CD 512 -0.18 12.011 + 1476 opls_140 98 ILE HD1 512 0.06 1.008 + 1477 opls_140 98 ILE HD2 512 0.06 1.008 + 1478 opls_140 98 ILE HD3 512 0.06 1.008 + 1479 opls_235 98 ILE C 513 0.5 12.011 + 1480 opls_236 98 ILE O 513 -0.5 15.9994 ; qtot 6 +; residue 99 VAL rtp VAL q 0.0 + 1481 opls_238 99 VAL N 514 -0.5 14.0067 + 1482 opls_241 99 VAL H 514 0.3 1.008 + 1483 opls_224B 99 VAL CA 514 0.14 12.011 + 1484 opls_140 99 VAL HA 514 0.06 1.008 + 1485 opls_137 99 VAL CB 515 -0.06 12.011 + 1486 opls_140 99 VAL HB 515 0.06 1.008 + 1487 opls_135 99 VAL CG1 516 -0.18 12.011 + 1488 opls_140 99 VAL HG11 516 0.06 1.008 + 1489 opls_140 99 VAL HG12 516 0.06 1.008 + 1490 opls_140 99 VAL HG13 516 0.06 1.008 + 1491 opls_135 99 VAL CG2 517 -0.18 12.011 + 1492 opls_140 99 VAL HG21 517 0.06 1.008 + 1493 opls_140 99 VAL HG22 517 0.06 1.008 + 1494 opls_140 99 VAL HG23 517 0.06 1.008 + 1495 opls_235 99 VAL C 518 0.5 12.011 + 1496 opls_236 99 VAL O 518 -0.5 15.9994 ; qtot 6 +; residue 100 SER rtp SER q 0.0 + 1497 opls_238 100 SER N 519 -0.5 14.0067 + 1498 opls_241 100 SER H 519 0.3 1.008 + 1499 opls_224B 100 SER CA 519 0.14 12.011 + 1500 opls_140 100 SER HA 519 0.06 1.008 + 1501 opls_157 100 SER CB 520 0.145 12.011 + 1502 opls_140 100 SER HB1 520 0.06 1.008 + 1503 opls_140 100 SER HB2 520 0.06 1.008 + 1504 opls_154 100 SER OG 521 -0.683 15.9994 + 1505 opls_155 100 SER HG 521 0.418 1.008 + 1506 opls_235 100 SER C 522 0.5 12.011 + 1507 opls_236 100 SER O 522 -0.5 15.9994 ; qtot 6 +; residue 101 ASP rtp ASP q -1.0 + 1508 opls_238 101 ASP N 523 -0.5 14.0067 + 1509 opls_241 101 ASP H 523 0.3 1.008 + 1510 opls_224B 101 ASP CA 523 0.14 12.011 + 1511 opls_140 101 ASP HA 523 0.06 1.008 + 1512 opls_274 101 ASP CB 524 -0.22 12.011 + 1513 opls_140 101 ASP HB1 524 0.06 1.008 + 1514 opls_140 101 ASP HB2 524 0.06 1.008 + 1515 opls_271 101 ASP CG 525 0.7 12.011 + 1516 opls_272 101 ASP OD1 525 -0.8 15.9994 + 1517 opls_272 101 ASP OD2 525 -0.8 15.9994 + 1518 opls_235 101 ASP C 526 0.5 12.011 + 1519 opls_236 101 ASP O 526 -0.5 15.9994 ; qtot 5 +; residue 102 GLY rtp GLY q 0.0 + 1520 opls_238 102 GLY N 527 -0.5 14.0067 + 1521 opls_241 102 GLY H 527 0.3 1.008 + 1522 opls_223B 102 GLY CA 527 0.08 12.011 + 1523 opls_140 102 GLY HA1 527 0.06 1.008 + 1524 opls_140 102 GLY HA2 527 0.06 1.008 + 1525 opls_235 102 GLY C 528 0.5 12.011 + 1526 opls_236 102 GLY O 528 -0.5 15.9994 ; qtot 5 +; residue 103 ASN rtp ASN q 0.0 + 1527 opls_238 103 ASN N 529 -0.5 14.0067 + 1528 opls_241 103 ASN H 529 0.3 1.008 + 1529 opls_224B 103 ASN CA 530 0.14 12.011 + 1530 opls_140 103 ASN HA 530 0.06 1.008 + 1531 opls_136 103 ASN CB 531 -0.12 12.011 + 1532 opls_140 103 ASN HB1 531 0.06 1.008 + 1533 opls_140 103 ASN HB2 531 0.06 1.008 + 1534 opls_235 103 ASN CG 532 0.5 12.011 + 1535 opls_236 103 ASN OD1 532 -0.5 15.9994 + 1536 opls_237 103 ASN ND2 533 -0.76 14.0067 + 1537 opls_240 103 ASN HD21 533 0.38 1.008 + 1538 opls_240 103 ASN HD22 533 0.38 1.008 + 1539 opls_235 103 ASN C 534 0.5 12.011 + 1540 opls_236 103 ASN O 534 -0.5 15.9994 ; qtot 5 +; residue 104 GLY rtp GLY q 0.0 + 1541 opls_238 104 GLY N 535 -0.5 14.0067 + 1542 opls_241 104 GLY H 535 0.3 1.008 + 1543 opls_223B 104 GLY CA 535 0.08 12.011 + 1544 opls_140 104 GLY HA1 535 0.06 1.008 + 1545 opls_140 104 GLY HA2 535 0.06 1.008 + 1546 opls_235 104 GLY C 536 0.5 12.011 + 1547 opls_236 104 GLY O 536 -0.5 15.9994 ; qtot 5 +; residue 105 MET rtp MET q 0.0 + 1548 opls_238 105 MET N 537 -0.5 14.0067 + 1549 opls_241 105 MET H 537 0.3 1.008 + 1550 opls_224B 105 MET CA 537 0.14 12.011 + 1551 opls_140 105 MET HA 537 0.06 1.008 + 1552 opls_136 105 MET CB 538 -0.12 12.011 + 1553 opls_140 105 MET HB1 538 0.06 1.008 + 1554 opls_140 105 MET HB2 538 0.06 1.008 + 1555 opls_210 105 MET CG 539 0.048 12.011 + 1556 opls_140 105 MET HG1 539 0.06 1.008 + 1557 opls_140 105 MET HG2 539 0.06 1.008 + 1558 opls_202 105 MET SD 540 -0.335 32.06 + 1559 opls_209 105 MET CE 541 -0.013 12.011 + 1560 opls_140 105 MET HE1 541 0.06 1.008 + 1561 opls_140 105 MET HE2 541 0.06 1.008 + 1562 opls_140 105 MET HE3 541 0.06 1.008 + 1563 opls_235 105 MET C 542 0.5 12.011 + 1564 opls_236 105 MET O 542 -0.5 15.9994 ; qtot 5 +; residue 106 ASN rtp ASN q 0.0 + 1565 opls_238 106 ASN N 543 -0.5 14.0067 + 1566 opls_241 106 ASN H 543 0.3 1.008 + 1567 opls_224B 106 ASN CA 544 0.14 12.011 + 1568 opls_140 106 ASN HA 544 0.06 1.008 + 1569 opls_136 106 ASN CB 545 -0.12 12.011 + 1570 opls_140 106 ASN HB1 545 0.06 1.008 + 1571 opls_140 106 ASN HB2 545 0.06 1.008 + 1572 opls_235 106 ASN CG 546 0.5 12.011 + 1573 opls_236 106 ASN OD1 546 -0.5 15.9994 + 1574 opls_237 106 ASN ND2 547 -0.76 14.0067 + 1575 opls_240 106 ASN HD21 547 0.38 1.008 + 1576 opls_240 106 ASN HD22 547 0.38 1.008 + 1577 opls_235 106 ASN C 548 0.5 12.011 + 1578 opls_236 106 ASN O 548 -0.5 15.9994 ; qtot 5 +; residue 107 ALA rtp ALA q 0.0 + 1579 opls_238 107 ALA N 549 -0.5 14.0067 + 1580 opls_241 107 ALA H 549 0.3 1.008 + 1581 opls_224B 107 ALA CA 549 0.14 12.011 + 1582 opls_140 107 ALA HA 549 0.06 1.008 + 1583 opls_135 107 ALA CB 550 -0.18 12.011 + 1584 opls_140 107 ALA HB1 550 0.06 1.008 + 1585 opls_140 107 ALA HB2 550 0.06 1.008 + 1586 opls_140 107 ALA HB3 550 0.06 1.008 + 1587 opls_235 107 ALA C 551 0.5 12.011 + 1588 opls_236 107 ALA O 551 -0.5 15.9994 ; qtot 5 +; residue 108 TRP rtp TRP q 0.0 + 1589 opls_238 108 TRP N 552 -0.5 14.0067 + 1590 opls_241 108 TRP H 552 0.3 1.008 + 1591 opls_224B 108 TRP CA 552 0.14 12.011 + 1592 opls_140 108 TRP HA 552 0.06 1.008 + 1593 opls_136 108 TRP CB 553 -0.12 12.011 + 1594 opls_140 108 TRP HB1 553 0.06 1.008 + 1595 opls_140 108 TRP HB2 553 0.06 1.008 + 1596 opls_500 108 TRP CG 554 0.075 12.011 + 1597 opls_514 108 TRP CD1 555 -0.115 12.011 + 1598 opls_146 108 TRP HD1 555 0.115 1.008 + 1599 opls_501 108 TRP CD2 556 -0.055 12.011 + 1600 opls_503 108 TRP NE1 557 -0.57 14.0067 + 1601 opls_504 108 TRP HE1 557 0.42 1.008 + 1602 opls_502 108 TRP CE2 557 0.13 12.011 + 1603 opls_145 108 TRP CE3 558 -0.115 12.011 + 1604 opls_146 108 TRP HE3 558 0.115 1.008 + 1605 opls_145 108 TRP CZ2 559 -0.115 12.011 + 1606 opls_146 108 TRP HZ2 559 0.115 1.008 + 1607 opls_145 108 TRP CZ3 560 -0.115 12.011 + 1608 opls_146 108 TRP HZ3 560 0.115 1.008 + 1609 opls_145 108 TRP CH2 561 -0.115 12.011 + 1610 opls_146 108 TRP HH2 561 0.115 1.008 + 1611 opls_235 108 TRP C 562 0.5 12.011 + 1612 opls_236 108 TRP O 562 -0.5 15.9994 ; qtot 5 +; residue 109 VAL rtp VAL q 0.0 + 1613 opls_238 109 VAL N 563 -0.5 14.0067 + 1614 opls_241 109 VAL H 563 0.3 1.008 + 1615 opls_224B 109 VAL CA 563 0.14 12.011 + 1616 opls_140 109 VAL HA 563 0.06 1.008 + 1617 opls_137 109 VAL CB 564 -0.06 12.011 + 1618 opls_140 109 VAL HB 564 0.06 1.008 + 1619 opls_135 109 VAL CG1 565 -0.18 12.011 + 1620 opls_140 109 VAL HG11 565 0.06 1.008 + 1621 opls_140 109 VAL HG12 565 0.06 1.008 + 1622 opls_140 109 VAL HG13 565 0.06 1.008 + 1623 opls_135 109 VAL CG2 566 -0.18 12.011 + 1624 opls_140 109 VAL HG21 566 0.06 1.008 + 1625 opls_140 109 VAL HG22 566 0.06 1.008 + 1626 opls_140 109 VAL HG23 566 0.06 1.008 + 1627 opls_235 109 VAL C 567 0.5 12.011 + 1628 opls_236 109 VAL O 567 -0.5 15.9994 ; qtot 5 +; residue 110 ALA rtp ALA q 0.0 + 1629 opls_238 110 ALA N 568 -0.5 14.0067 + 1630 opls_241 110 ALA H 568 0.3 1.008 + 1631 opls_224B 110 ALA CA 568 0.14 12.011 + 1632 opls_140 110 ALA HA 568 0.06 1.008 + 1633 opls_135 110 ALA CB 569 -0.18 12.011 + 1634 opls_140 110 ALA HB1 569 0.06 1.008 + 1635 opls_140 110 ALA HB2 569 0.06 1.008 + 1636 opls_140 110 ALA HB3 569 0.06 1.008 + 1637 opls_235 110 ALA C 570 0.5 12.011 + 1638 opls_236 110 ALA O 570 -0.5 15.9994 ; qtot 5 +; residue 111 TRP rtp TRP q 0.0 + 1639 opls_238 111 TRP N 571 -0.5 14.0067 + 1640 opls_241 111 TRP H 571 0.3 1.008 + 1641 opls_224B 111 TRP CA 571 0.14 12.011 + 1642 opls_140 111 TRP HA 571 0.06 1.008 + 1643 opls_136 111 TRP CB 572 -0.12 12.011 + 1644 opls_140 111 TRP HB1 572 0.06 1.008 + 1645 opls_140 111 TRP HB2 572 0.06 1.008 + 1646 opls_500 111 TRP CG 573 0.075 12.011 + 1647 opls_514 111 TRP CD1 574 -0.115 12.011 + 1648 opls_146 111 TRP HD1 574 0.115 1.008 + 1649 opls_501 111 TRP CD2 575 -0.055 12.011 + 1650 opls_503 111 TRP NE1 576 -0.57 14.0067 + 1651 opls_504 111 TRP HE1 576 0.42 1.008 + 1652 opls_502 111 TRP CE2 576 0.13 12.011 + 1653 opls_145 111 TRP CE3 577 -0.115 12.011 + 1654 opls_146 111 TRP HE3 577 0.115 1.008 + 1655 opls_145 111 TRP CZ2 578 -0.115 12.011 + 1656 opls_146 111 TRP HZ2 578 0.115 1.008 + 1657 opls_145 111 TRP CZ3 579 -0.115 12.011 + 1658 opls_146 111 TRP HZ3 579 0.115 1.008 + 1659 opls_145 111 TRP CH2 580 -0.115 12.011 + 1660 opls_146 111 TRP HH2 580 0.115 1.008 + 1661 opls_235 111 TRP C 581 0.5 12.011 + 1662 opls_236 111 TRP O 581 -0.5 15.9994 ; qtot 5 +; residue 112 ARG rtp ARG q +1.0 + 1663 opls_238 112 ARG N 582 -0.5 14.0067 + 1664 opls_241 112 ARG H 582 0.3 1.008 + 1665 opls_224B 112 ARG CA 582 0.14 12.011 + 1666 opls_140 112 ARG HA 582 0.06 1.008 + 1667 opls_136 112 ARG CB 583 -0.12 12.011 + 1668 opls_140 112 ARG HB1 583 0.06 1.008 + 1669 opls_140 112 ARG HB2 583 0.06 1.008 + 1670 opls_308 112 ARG CG 584 -0.05 12.011 + 1671 opls_140 112 ARG HG1 584 0.06 1.008 + 1672 opls_140 112 ARG HG2 584 0.06 1.008 + 1673 opls_307 112 ARG CD 585 0.19 12.011 + 1674 opls_140 112 ARG HD1 585 0.06 1.008 + 1675 opls_140 112 ARG HD2 585 0.06 1.008 + 1676 opls_303 112 ARG NE 586 -0.7 14.0067 + 1677 opls_304 112 ARG HE 586 0.44 1.008 + 1678 opls_302 112 ARG CZ 586 0.64 12.011 + 1679 opls_300 112 ARG NH1 587 -0.8 14.0067 + 1680 opls_301 112 ARG HH11 587 0.46 1.008 + 1681 opls_301 112 ARG HH12 587 0.46 1.008 + 1682 opls_300 112 ARG NH2 588 -0.8 14.0067 + 1683 opls_301 112 ARG HH21 588 0.46 1.008 + 1684 opls_301 112 ARG HH22 588 0.46 1.008 + 1685 opls_235 112 ARG C 589 0.5 12.011 + 1686 opls_236 112 ARG O 589 -0.5 15.9994 ; qtot 6 +; residue 113 ASN rtp ASN q 0.0 + 1687 opls_238 113 ASN N 590 -0.5 14.0067 + 1688 opls_241 113 ASN H 590 0.3 1.008 + 1689 opls_224B 113 ASN CA 591 0.14 12.011 + 1690 opls_140 113 ASN HA 591 0.06 1.008 + 1691 opls_136 113 ASN CB 592 -0.12 12.011 + 1692 opls_140 113 ASN HB1 592 0.06 1.008 + 1693 opls_140 113 ASN HB2 592 0.06 1.008 + 1694 opls_235 113 ASN CG 593 0.5 12.011 + 1695 opls_236 113 ASN OD1 593 -0.5 15.9994 + 1696 opls_237 113 ASN ND2 594 -0.76 14.0067 + 1697 opls_240 113 ASN HD21 594 0.38 1.008 + 1698 opls_240 113 ASN HD22 594 0.38 1.008 + 1699 opls_235 113 ASN C 595 0.5 12.011 + 1700 opls_236 113 ASN O 595 -0.5 15.9994 ; qtot 6 +; residue 114 ARG rtp ARG q +1.0 + 1701 opls_238 114 ARG N 596 -0.5 14.0067 + 1702 opls_241 114 ARG H 596 0.3 1.008 + 1703 opls_224B 114 ARG CA 596 0.14 12.011 + 1704 opls_140 114 ARG HA 596 0.06 1.008 + 1705 opls_136 114 ARG CB 597 -0.12 12.011 + 1706 opls_140 114 ARG HB1 597 0.06 1.008 + 1707 opls_140 114 ARG HB2 597 0.06 1.008 + 1708 opls_308 114 ARG CG 598 -0.05 12.011 + 1709 opls_140 114 ARG HG1 598 0.06 1.008 + 1710 opls_140 114 ARG HG2 598 0.06 1.008 + 1711 opls_307 114 ARG CD 599 0.19 12.011 + 1712 opls_140 114 ARG HD1 599 0.06 1.008 + 1713 opls_140 114 ARG HD2 599 0.06 1.008 + 1714 opls_303 114 ARG NE 600 -0.7 14.0067 + 1715 opls_304 114 ARG HE 600 0.44 1.008 + 1716 opls_302 114 ARG CZ 600 0.64 12.011 + 1717 opls_300 114 ARG NH1 601 -0.8 14.0067 + 1718 opls_301 114 ARG HH11 601 0.46 1.008 + 1719 opls_301 114 ARG HH12 601 0.46 1.008 + 1720 opls_300 114 ARG NH2 602 -0.8 14.0067 + 1721 opls_301 114 ARG HH21 602 0.46 1.008 + 1722 opls_301 114 ARG HH22 602 0.46 1.008 + 1723 opls_235 114 ARG C 603 0.5 12.011 + 1724 opls_236 114 ARG O 603 -0.5 15.9994 ; qtot 7 +; residue 115 CYS rtp CYS2 q 0.0 + 1725 opls_238 115 CYS N 604 -0.5 14.0067 + 1726 opls_241 115 CYS H 604 0.3 1.008 + 1727 opls_224B 115 CYS CA 604 0.14 12.011 + 1728 opls_140 115 CYS HA 604 0.06 1.008 + 1729 opls_214 115 CYS CB 605 0.0975 12.011 + 1730 opls_140 115 CYS HB1 605 0.06 1.008 + 1731 opls_140 115 CYS HB2 605 0.06 1.008 + 1732 opls_203 115 CYS SG 605 -0.2175 32.06 + 1733 opls_235 115 CYS C 606 0.5 12.011 + 1734 opls_236 115 CYS O 606 -0.5 15.9994 ; qtot 7 +; residue 116 LYS rtp LYSH q +1.0 + 1735 opls_238 116 LYS N 607 -0.5 14.0067 + 1736 opls_241 116 LYS H 607 0.3 1.008 + 1737 opls_224B 116 LYS CA 607 0.14 12.011 + 1738 opls_140 116 LYS HA 607 0.06 1.008 + 1739 opls_136 116 LYS CB 608 -0.12 12.011 + 1740 opls_140 116 LYS HB1 608 0.06 1.008 + 1741 opls_140 116 LYS HB2 608 0.06 1.008 + 1742 opls_136 116 LYS CG 609 -0.12 12.011 + 1743 opls_140 116 LYS HG1 609 0.06 1.008 + 1744 opls_140 116 LYS HG2 609 0.06 1.008 + 1745 opls_136 116 LYS CD 610 -0.12 12.011 + 1746 opls_140 116 LYS HD1 610 0.06 1.008 + 1747 opls_140 116 LYS HD2 610 0.06 1.008 + 1748 opls_292 116 LYS CE 611 0.19 12.011 + 1749 opls_140 116 LYS HE1 611 0.06 1.008 + 1750 opls_140 116 LYS HE2 611 0.06 1.008 + 1751 opls_287 116 LYS NZ 612 -0.3 14.0067 + 1752 opls_290 116 LYS HZ1 612 0.33 1.008 + 1753 opls_290 116 LYS HZ2 612 0.33 1.008 + 1754 opls_290 116 LYS HZ3 612 0.33 1.008 + 1755 opls_235 116 LYS C 613 0.5 12.011 + 1756 opls_236 116 LYS O 613 -0.5 15.9994 ; qtot 8 +; residue 117 GLY rtp GLY q 0.0 + 1757 opls_238 117 GLY N 614 -0.5 14.0067 + 1758 opls_241 117 GLY H 614 0.3 1.008 + 1759 opls_223B 117 GLY CA 614 0.08 12.011 + 1760 opls_140 117 GLY HA1 614 0.06 1.008 + 1761 opls_140 117 GLY HA2 614 0.06 1.008 + 1762 opls_235 117 GLY C 615 0.5 12.011 + 1763 opls_236 117 GLY O 615 -0.5 15.9994 ; qtot 8 +; residue 118 THR rtp THR q 0.0 + 1764 opls_238 118 THR N 616 -0.5 14.0067 + 1765 opls_241 118 THR H 616 0.3 1.008 + 1766 opls_224B 118 THR CA 616 0.14 12.011 + 1767 opls_140 118 THR HA 616 0.06 1.008 + 1768 opls_158 118 THR CB 617 0.205 12.011 + 1769 opls_140 118 THR HB 617 0.06 1.008 + 1770 opls_154 118 THR OG1 617 -0.683 15.9994 + 1771 opls_155 118 THR HG1 617 0.418 1.008 + 1772 opls_135 118 THR CG2 618 -0.18 12.011 + 1773 opls_140 118 THR HG21 618 0.06 1.008 + 1774 opls_140 118 THR HG22 618 0.06 1.008 + 1775 opls_140 118 THR HG23 618 0.06 1.008 + 1776 opls_235 118 THR C 619 0.5 12.011 + 1777 opls_236 118 THR O 619 -0.5 15.9994 ; qtot 8 +; residue 119 ASP rtp ASP q -1.0 + 1778 opls_238 119 ASP N 620 -0.5 14.0067 + 1779 opls_241 119 ASP H 620 0.3 1.008 + 1780 opls_224B 119 ASP CA 620 0.14 12.011 + 1781 opls_140 119 ASP HA 620 0.06 1.008 + 1782 opls_274 119 ASP CB 621 -0.22 12.011 + 1783 opls_140 119 ASP HB1 621 0.06 1.008 + 1784 opls_140 119 ASP HB2 621 0.06 1.008 + 1785 opls_271 119 ASP CG 622 0.7 12.011 + 1786 opls_272 119 ASP OD1 622 -0.8 15.9994 + 1787 opls_272 119 ASP OD2 622 -0.8 15.9994 + 1788 opls_235 119 ASP C 623 0.5 12.011 + 1789 opls_236 119 ASP O 623 -0.5 15.9994 ; qtot 7 +; residue 120 VAL rtp VAL q 0.0 + 1790 opls_238 120 VAL N 624 -0.5 14.0067 + 1791 opls_241 120 VAL H 624 0.3 1.008 + 1792 opls_224B 120 VAL CA 624 0.14 12.011 + 1793 opls_140 120 VAL HA 624 0.06 1.008 + 1794 opls_137 120 VAL CB 625 -0.06 12.011 + 1795 opls_140 120 VAL HB 625 0.06 1.008 + 1796 opls_135 120 VAL CG1 626 -0.18 12.011 + 1797 opls_140 120 VAL HG11 626 0.06 1.008 + 1798 opls_140 120 VAL HG12 626 0.06 1.008 + 1799 opls_140 120 VAL HG13 626 0.06 1.008 + 1800 opls_135 120 VAL CG2 627 -0.18 12.011 + 1801 opls_140 120 VAL HG21 627 0.06 1.008 + 1802 opls_140 120 VAL HG22 627 0.06 1.008 + 1803 opls_140 120 VAL HG23 627 0.06 1.008 + 1804 opls_235 120 VAL C 628 0.5 12.011 + 1805 opls_236 120 VAL O 628 -0.5 15.9994 ; qtot 7 +; residue 121 GLN rtp GLN q 0.0 + 1806 opls_238 121 GLN N 629 -0.5 14.0067 + 1807 opls_241 121 GLN H 629 0.3 1.008 + 1808 opls_224B 121 GLN CA 630 0.14 12.011 + 1809 opls_140 121 GLN HA 630 0.06 1.008 + 1810 opls_136 121 GLN CB 631 -0.12 12.011 + 1811 opls_140 121 GLN HB1 631 0.06 1.008 + 1812 opls_140 121 GLN HB2 631 0.06 1.008 + 1813 opls_136 121 GLN CG 632 -0.12 12.011 + 1814 opls_140 121 GLN HG1 632 0.06 1.008 + 1815 opls_140 121 GLN HG2 632 0.06 1.008 + 1816 opls_235 121 GLN CD 633 0.5 12.011 + 1817 opls_236 121 GLN OE1 633 -0.5 15.9994 + 1818 opls_237 121 GLN NE2 634 -0.76 14.0067 + 1819 opls_240 121 GLN HE21 634 0.38 1.008 + 1820 opls_240 121 GLN HE22 634 0.38 1.008 + 1821 opls_235 121 GLN C 635 0.5 12.011 + 1822 opls_236 121 GLN O 635 -0.5 15.9994 ; qtot 7 +; residue 122 ALA rtp ALA q 0.0 + 1823 opls_238 122 ALA N 636 -0.5 14.0067 + 1824 opls_241 122 ALA H 636 0.3 1.008 + 1825 opls_224B 122 ALA CA 636 0.14 12.011 + 1826 opls_140 122 ALA HA 636 0.06 1.008 + 1827 opls_135 122 ALA CB 637 -0.18 12.011 + 1828 opls_140 122 ALA HB1 637 0.06 1.008 + 1829 opls_140 122 ALA HB2 637 0.06 1.008 + 1830 opls_140 122 ALA HB3 637 0.06 1.008 + 1831 opls_235 122 ALA C 638 0.5 12.011 + 1832 opls_236 122 ALA O 638 -0.5 15.9994 ; qtot 7 +; residue 123 TRP rtp TRP q 0.0 + 1833 opls_238 123 TRP N 639 -0.5 14.0067 + 1834 opls_241 123 TRP H 639 0.3 1.008 + 1835 opls_224B 123 TRP CA 639 0.14 12.011 + 1836 opls_140 123 TRP HA 639 0.06 1.008 + 1837 opls_136 123 TRP CB 640 -0.12 12.011 + 1838 opls_140 123 TRP HB1 640 0.06 1.008 + 1839 opls_140 123 TRP HB2 640 0.06 1.008 + 1840 opls_500 123 TRP CG 641 0.075 12.011 + 1841 opls_514 123 TRP CD1 642 -0.115 12.011 + 1842 opls_146 123 TRP HD1 642 0.115 1.008 + 1843 opls_501 123 TRP CD2 643 -0.055 12.011 + 1844 opls_503 123 TRP NE1 644 -0.57 14.0067 + 1845 opls_504 123 TRP HE1 644 0.42 1.008 + 1846 opls_502 123 TRP CE2 644 0.13 12.011 + 1847 opls_145 123 TRP CE3 645 -0.115 12.011 + 1848 opls_146 123 TRP HE3 645 0.115 1.008 + 1849 opls_145 123 TRP CZ2 646 -0.115 12.011 + 1850 opls_146 123 TRP HZ2 646 0.115 1.008 + 1851 opls_145 123 TRP CZ3 647 -0.115 12.011 + 1852 opls_146 123 TRP HZ3 647 0.115 1.008 + 1853 opls_145 123 TRP CH2 648 -0.115 12.011 + 1854 opls_146 123 TRP HH2 648 0.115 1.008 + 1855 opls_235 123 TRP C 649 0.5 12.011 + 1856 opls_236 123 TRP O 649 -0.5 15.9994 ; qtot 7 +; residue 124 ILE rtp ILE q 0.0 + 1857 opls_238 124 ILE N 650 -0.5 14.0067 + 1858 opls_241 124 ILE H 650 0.3 1.008 + 1859 opls_224B 124 ILE CA 650 0.14 12.011 + 1860 opls_140 124 ILE HA 650 0.06 1.008 + 1861 opls_137 124 ILE CB 651 -0.06 12.011 + 1862 opls_140 124 ILE HB 651 0.06 1.008 + 1863 opls_136 124 ILE CG1 652 -0.12 12.011 + 1864 opls_140 124 ILE HG11 652 0.06 1.008 + 1865 opls_140 124 ILE HG12 652 0.06 1.008 + 1866 opls_135 124 ILE CG2 653 -0.18 12.011 + 1867 opls_140 124 ILE HG21 653 0.06 1.008 + 1868 opls_140 124 ILE HG22 653 0.06 1.008 + 1869 opls_140 124 ILE HG23 653 0.06 1.008 + 1870 opls_135 124 ILE CD 654 -0.18 12.011 + 1871 opls_140 124 ILE HD1 654 0.06 1.008 + 1872 opls_140 124 ILE HD2 654 0.06 1.008 + 1873 opls_140 124 ILE HD3 654 0.06 1.008 + 1874 opls_235 124 ILE C 655 0.5 12.011 + 1875 opls_236 124 ILE O 655 -0.5 15.9994 ; qtot 7 +; residue 125 ARG rtp ARG q +1.0 + 1876 opls_238 125 ARG N 656 -0.5 14.0067 + 1877 opls_241 125 ARG H 656 0.3 1.008 + 1878 opls_224B 125 ARG CA 656 0.14 12.011 + 1879 opls_140 125 ARG HA 656 0.06 1.008 + 1880 opls_136 125 ARG CB 657 -0.12 12.011 + 1881 opls_140 125 ARG HB1 657 0.06 1.008 + 1882 opls_140 125 ARG HB2 657 0.06 1.008 + 1883 opls_308 125 ARG CG 658 -0.05 12.011 + 1884 opls_140 125 ARG HG1 658 0.06 1.008 + 1885 opls_140 125 ARG HG2 658 0.06 1.008 + 1886 opls_307 125 ARG CD 659 0.19 12.011 + 1887 opls_140 125 ARG HD1 659 0.06 1.008 + 1888 opls_140 125 ARG HD2 659 0.06 1.008 + 1889 opls_303 125 ARG NE 660 -0.7 14.0067 + 1890 opls_304 125 ARG HE 660 0.44 1.008 + 1891 opls_302 125 ARG CZ 660 0.64 12.011 + 1892 opls_300 125 ARG NH1 661 -0.8 14.0067 + 1893 opls_301 125 ARG HH11 661 0.46 1.008 + 1894 opls_301 125 ARG HH12 661 0.46 1.008 + 1895 opls_300 125 ARG NH2 662 -0.8 14.0067 + 1896 opls_301 125 ARG HH21 662 0.46 1.008 + 1897 opls_301 125 ARG HH22 662 0.46 1.008 + 1898 opls_235 125 ARG C 663 0.5 12.011 + 1899 opls_236 125 ARG O 663 -0.5 15.9994 ; qtot 8 +; residue 126 GLY rtp GLY q 0.0 + 1900 opls_238 126 GLY N 664 -0.5 14.0067 + 1901 opls_241 126 GLY H 664 0.3 1.008 + 1902 opls_223B 126 GLY CA 664 0.08 12.011 + 1903 opls_140 126 GLY HA1 664 0.06 1.008 + 1904 opls_140 126 GLY HA2 664 0.06 1.008 + 1905 opls_235 126 GLY C 665 0.5 12.011 + 1906 opls_236 126 GLY O 665 -0.5 15.9994 ; qtot 8 +; residue 127 CYS rtp CYS2 q 0.0 + 1907 opls_238 127 CYS N 666 -0.5 14.0067 + 1908 opls_241 127 CYS H 666 0.3 1.008 + 1909 opls_224B 127 CYS CA 666 0.14 12.011 + 1910 opls_140 127 CYS HA 666 0.06 1.008 + 1911 opls_214 127 CYS CB 667 0.0975 12.011 + 1912 opls_140 127 CYS HB1 667 0.06 1.008 + 1913 opls_140 127 CYS HB2 667 0.06 1.008 + 1914 opls_203 127 CYS SG 667 -0.2175 32.06 + 1915 opls_235 127 CYS C 668 0.5 12.011 + 1916 opls_236 127 CYS O 668 -0.5 15.9994 ; qtot 8 +; residue 128 ARG rtp ARG q +1.0 + 1917 opls_238 128 ARG N 669 -0.5 14.0067 + 1918 opls_241 128 ARG H 669 0.3 1.008 + 1919 opls_224B 128 ARG CA 669 0.14 12.011 + 1920 opls_140 128 ARG HA 669 0.06 1.008 + 1921 opls_136 128 ARG CB 670 -0.12 12.011 + 1922 opls_140 128 ARG HB1 670 0.06 1.008 + 1923 opls_140 128 ARG HB2 670 0.06 1.008 + 1924 opls_308 128 ARG CG 671 -0.05 12.011 + 1925 opls_140 128 ARG HG1 671 0.06 1.008 + 1926 opls_140 128 ARG HG2 671 0.06 1.008 + 1927 opls_307 128 ARG CD 672 0.19 12.011 + 1928 opls_140 128 ARG HD1 672 0.06 1.008 + 1929 opls_140 128 ARG HD2 672 0.06 1.008 + 1930 opls_303 128 ARG NE 673 -0.7 14.0067 + 1931 opls_304 128 ARG HE 673 0.44 1.008 + 1932 opls_302 128 ARG CZ 673 0.64 12.011 + 1933 opls_300 128 ARG NH1 674 -0.8 14.0067 + 1934 opls_301 128 ARG HH11 674 0.46 1.008 + 1935 opls_301 128 ARG HH12 674 0.46 1.008 + 1936 opls_300 128 ARG NH2 675 -0.8 14.0067 + 1937 opls_301 128 ARG HH21 675 0.46 1.008 + 1938 opls_301 128 ARG HH22 675 0.46 1.008 + 1939 opls_235 128 ARG C 676 0.5 12.011 + 1940 opls_236 128 ARG O 676 -0.5 15.9994 ; qtot 9 +; residue 129 LEU rtp LEU q -1.0 + 1941 opls_238 129 LEU N 677 -0.5 14.0067 + 1942 opls_241 129 LEU H 677 0.3 1.008 + 1943 opls_283 129 LEU CA 677 0.04 12.011 + 1944 opls_140 129 LEU HA 677 0.06 1.008 + 1945 opls_136 129 LEU CB 678 -0.12 12.011 + 1946 opls_140 129 LEU HB1 678 0.06 1.008 + 1947 opls_140 129 LEU HB2 678 0.06 1.008 + 1948 opls_137 129 LEU CG 679 -0.06 12.011 + 1949 opls_140 129 LEU HG 679 0.06 1.008 + 1950 opls_135 129 LEU CD1 680 -0.18 12.011 + 1951 opls_140 129 LEU HD11 680 0.06 1.008 + 1952 opls_140 129 LEU HD12 680 0.06 1.008 + 1953 opls_140 129 LEU HD13 680 0.06 1.008 + 1954 opls_135 129 LEU CD2 681 -0.18 12.011 + 1955 opls_140 129 LEU HD21 681 0.06 1.008 + 1956 opls_140 129 LEU HD22 681 0.06 1.008 + 1957 opls_140 129 LEU HD23 681 0.06 1.008 + 1958 opls_271 129 LEU C 682 0.7 12.011 + 1959 opls_272 129 LEU O1 682 -0.8 15.9994 + 1960 opls_272 129 LEU O2 682 -0.8 15.9994 ; qtot 8 + +[ bonds ] +; ai aj funct c0 c1 c2 c3 + 1 2 1 + 1 3 1 + 1 4 1 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1695 1 improper_O_C_X_Y + 1694 1697 1696 1698 1 improper_Z_N_X_Y + 1699 1703 1701 1702 1 improper_Z_N_X_Y + 1703 1725 1723 1724 1 improper_O_C_X_Y + 1711 1716 1714 1715 1 improper_Z_N_X_Y + 1714 1717 1716 1720 1 improper_O_C_X_Y + 1716 1718 1717 1719 1 improper_Z_N_X_Y + 1716 1721 1720 1722 1 improper_Z_N_X_Y + 1723 1727 1725 1726 1 improper_Z_N_X_Y + 1727 1735 1733 1734 1 improper_O_C_X_Y + 1733 1737 1735 1736 1 improper_Z_N_X_Y + 1737 1757 1755 1756 1 improper_O_C_X_Y + 1755 1759 1757 1758 1 improper_Z_N_X_Y + 1759 1764 1762 1763 1 improper_O_C_X_Y + 1762 1766 1764 1765 1 improper_Z_N_X_Y + 1766 1778 1776 1777 1 improper_O_C_X_Y + 1776 1780 1778 1779 1 improper_Z_N_X_Y + 1780 1790 1788 1789 1 improper_O_C_X_Y + 1782 1786 1785 1787 1 improper_O_C_X_Y + 1788 1792 1790 1791 1 improper_Z_N_X_Y + 1792 1806 1804 1805 1 improper_O_C_X_Y + 1804 1808 1806 1807 1 improper_Z_N_X_Y + 1808 1823 1821 1822 1 improper_O_C_X_Y + 1813 1818 1816 1817 1 improper_O_C_X_Y + 1816 1819 1818 1820 1 improper_Z_N_X_Y + 1821 1825 1823 1824 1 improper_Z_N_X_Y + 1825 1833 1831 1832 1 improper_O_C_X_Y + 1831 1835 1833 1834 1 improper_Z_N_X_Y + 1835 1857 1855 1856 1 improper_O_C_X_Y + 1837 1840 1843 1841 1 improper_Z_CA_X_Y + 1840 1844 1841 1842 1 improper_Z_CA_X_Y + 1841 1846 1844 1845 1 improper_Z_N_X_Y + 1846 1853 1849 1850 1 improper_Z_CA_X_Y + 1848 1847 1843 1851 1 improper_Z_CA_X_Y + 1849 1851 1853 1854 1 improper_Z_CA_X_Y + 1852 1851 1847 1853 1 improper_Z_CA_X_Y + 1855 1859 1857 1858 1 improper_Z_N_X_Y + 1859 1876 1874 1875 1 improper_O_C_X_Y + 1874 1878 1876 1877 1 improper_Z_N_X_Y + 1878 1900 1898 1899 1 improper_O_C_X_Y + 1886 1891 1889 1890 1 improper_Z_N_X_Y + 1889 1892 1891 1895 1 improper_O_C_X_Y + 1891 1893 1892 1894 1 improper_Z_N_X_Y + 1891 1896 1895 1897 1 improper_Z_N_X_Y + 1898 1902 1900 1901 1 improper_Z_N_X_Y + 1902 1907 1905 1906 1 improper_O_C_X_Y + 1905 1909 1907 1908 1 improper_Z_N_X_Y + 1909 1917 1915 1916 1 improper_O_C_X_Y + 1915 1919 1917 1918 1 improper_Z_N_X_Y + 1919 1941 1939 1940 1 improper_O_C_X_Y + 1927 1932 1930 1931 1 improper_Z_N_X_Y + 1930 1933 1932 1936 1 improper_O_C_X_Y + 1932 1934 1933 1935 1 improper_Z_N_X_Y + 1932 1937 1936 1938 1 improper_Z_N_X_Y + 1939 1943 1941 1942 1 improper_Z_N_X_Y + 1943 1959 1958 1960 1 improper_O_C_X_Y + +; Include Position restraint file +#ifdef POSRES +#include "posres.itp" +#endif + +; Include water topology +#include "oplsaa.ff/spce.itp" + +#ifdef POSRES_WATER +; Position restraint for each water oxygen +[ position_restraints ] +; i funct fcx fcy fcz + 1 1 1000 1000 1000 +#endif + +; Include topology for ions +#include "oplsaa.ff/ions.itp" + +[ system ] +; Name +LYSOZYME in water + +[ molecules ] +; Compound #mols +Protein_chain_A 1 +SOL 78 +SOL 12058 +CL 8 diff -r 000000000000 -r 3de1359b86cc tleap.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tleap.xml Thu Jan 27 17:17:54 2022 +0000 @@ -0,0 +1,1981 @@ + + interactively build and run tLEaP files to set up systems with AmberTools + + macros.xml + 0 + + + tleap -h + '${output_tleap}' + ]]> + + +quit + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +> + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + LEaPVar name map will only be applied + for the appropriate terminal residue. The `leaprc' file included with + the distribution contains default mappings. + + alias [alias[ string]] + STRING _alias_ + STRING _string_ + + alias string1 command - equivalence string1 to command. + alias string1 - delete the alias for string1. + alias - report all current aliases. + + alignAxes unit + + UNIT _unit_ + + Translate the geometric center of _unit_ to the origin and align + the principle axes of the ATOMs within _unit_ along the coordinate + axes. This is done by calculating the moment of inertia of the UNIT + using unit mass for each ATOM, and then diagonalizing the resulting + matrix and aligning the eigenvectors along the coordinate axes. + This command modifies the coordinates of the UNIT. It may be + especially useful for preparing long solutes such as nucleic acids + for solvation. + + bond atom1 atom2 [ order ] + + ATOM _atom1_ + ATOM _atom2_ + STRING _order_ + + Create a bond between _atom1_ and _atom2_. Both of these ATOMs must + be contained by the same UNIT. By default, the bond will be a single + bond. By specifying "S", "D", "T", or "A" as the optional argument + _order_ the user can specify a single, double, triple, or aromatic + bond. + + bondByDistance container [ maxBond ] + + UNIT/RESIDUE/ATOM _container_ + NUMBER _maxBond_ + + Create single bonds between all ATOMs in _container_ that are within + _maxBond_ angstroms of each other. If _maxBond_ is not specified, + a default distance of 2 angstroms used. + + center container + UNIT/RESIDUE/ATOM _container_ + + Display the coordinates of the geometric center of the ATOMs within + _container_. + + charge container + + UNIT/RESIDUE/ATOM _container_ + + This command calculates the total charge of the ATOMs within _container_. + The unperturbed and perturbed total charge are displayed. + + check unit [ parmset ] + UNIT _unit_ + PARMSET/STRING _parmset_ + + This command can be used to check the UNIT for internal inconsistencies + that could cause problems when performing calculations. This is + a very useful command that should be used before a UNIT is saved + with saveAmberParm or its variations. + With the optional parmset, all missing parameters are placed in the + PARMSET to allow for easy editing of those parameters. If a string is + passed, a PARMSET will be created with that name. + Currently it checks for the following possible problems: + + - Long bonds. A long bond is greater than 3.0 angstroms. + + - Short bonds. A short bond is less than 0.5 angstroms. + + - Non-integral total charge of the UNIT. + + - Missing types. + + - Close contacts between non-bonded ATOMs. A close contact is + less than 1.5 angstroms. + + clearPdbAtomMap + + Clear the Name Map used for ``second-chance'' mapping of atom names in + PDB files to atoms within residue UNITs. See addPdbAtomMap. + + clearPdbResMap + + Clear the Name Map used to map residue names in PDB files to variable + names within LEaP. See addPdbResMap. + + clearVariables [ list ] + + LIST _list_ + + This command removes variables from LEaP. If the _list_ argument + is provided, then only the variables in the LIST will be removed. + If no argument is provided then ALL variables will be removed. + + variable = combine list + object _variable_ + LIST _list_ + + Combine the contents of the UNITs within _list_ into a single UNIT. + The new UNIT is placed in _variable_. This command is similar to + the sequence command except it does not link the ATOMs of the UNITs + together. + + newvariable = copy variable + + object _newvariable_ + object _variable_ + + Create an exact duplicate of the object _variable_. Changing the object + _variable_ will not affect the object _newvariable_. + This is in contrast to the situation created by "newvariable = variable" + in which both names reference the same object. + + variable = createAtom name type charge + + ATOM _variable_ + STRING _name_ + STRING _type_ + NUMBER _charge_ + + Return a new ATOM with _name_, _type_, and _charge_. + + variable = createParmset name + PARMSET _variable_ + STRING _name_ + + Return a new and empty PARMSET with the name _name_. + + variable = createResidue name + RESIDUE _variable_ + STRING _name_ + + Return a new and empty RESIDUE with the name _name_. + + variable = createUnit name + UNIT _variable_ + STRING _name_ + + Return a new and empty UNIT with the name _name_. + + crossLink res1 conn1 res2 conn2 + + RESIDUE _res1_ + STRING _connect1_ + RESIDUE _res2_ + STRING _connect2_ + + Create a bond between ATOMs at the connection point specified by + _conn1_ and _conn2_. The argument _conn1_ and _conn2_ can have the + following values: + + Name_ Alternatives__ + $connect0 $nend, $firstend + $connect1 $cend, $lastend + $connect2 $send, $disulphide + $connect3 + $connect4 + $connect5 + + debugOff filename + + STRING _filename_ + + This command is a system debugging function. It turns off debugging + messages from the source (.c) file _filename_. The symbol * + matches all files. The default for all filenames is `off'. + Note that system debugging is in effect only if LEaP was compiled + with the preprocessor macro DEBUG defined. + + debugOn filename + + STRING _filename_ + + This command is a system debugging function. It turns on debugging + messages from the source (.c) file _filename_. The symbol * + matches all files. The default for all filenames is `off'. + Note that system debugging is in effect only if LEaP was compiled + with the preprocessor macro DEBUG defined. + + debugStatus + This command is a memory debugging function. It displays various + messages that describe LEaP's usage of system resources. + Note that memory debugging is in effect only if LEaP was compiled + with the preprocessor macro MEMORY_DEBUG defined; MEMORY_DEBUG values + range from 1 through 4 with the greatest being the most aggressive. + + deleteBond atom1 atom2 + + ATOM _atom1_ + ATOM _atom2_ + + Remove the bond between the ATOMs _atom1_ and _atom2_. If no bond + exists, an error will be displayed. + + deleteOffLibEntry library entry + STRING _library_ + STRING _entry_ + + Delete _entry_ from the Object File Format file named _library_. + + deleteRestraint unit a b [c [d]] + + UNIT _unit_ + ATOM _a_ + ATOM _b_ + ATOM _c_ + ATOM _d_ + + Remove a bond, angle, or torsion restraint from _unit_, depending + on the number of ATOMs specified. + + desc variable + object _variable_ + + Print a description of the object. + + deSelect obj + + UNIT/RESIDUE/ATOM _obj_ + + Clears the SELECT flag on all ATOMs within _obj_. See the select command. + + displayPdbAtomMap + + Display the Name Map used for ``second chance'' mapping of atom names + in PDB files to atoms within residue UNITs. See addPdbAtomMap. + + displayPdbResMap + + Display the Name Map used to map residue names in PDB files to variable + names within LEaP. See addPdbResMap. + + edit unit-parmset + UNIT/PARMSET _unit-parmset_ + + In xLEaP this command creates a unit editor or parameter set editor + that contains the UNIT or PARMSET _unit-parmset_. The user can view + and edit the contents of the UNIT or PARMSET by using the mouse. + If _unit-parmset_ is a PARMSET, then the user may select the Atom, Bond, + Angle, Torsion, Improper Torsion, or Hydrogen Bond Parameters to + edit by selecting the appropriate button. + In tLEaP this command prints an error message. + + flip obj + + UNIT _obj_ + + Flips the chirality of the selected atoms within _obj_. + + groupSelectedAtoms unit name + + UNIT _unit_ + STRING _name_ + + Create a group within _unit_ with the name _name_ using all of the + ATOMs within the UNIT that are selected. If the group has already + been defined then overwrite the old group. + + help [string] + + STRING _string_ + + This command prints a description of the command in _string_. If + the STRING is not given then a list of legal STRINGs is provided. + + impose unit seqlist internals + + UNIT _unit_ + LIST _seqlist_ + LIST _internals_ + + The impose command allows the user to impose internal coordinates + on the UNIT. The list of RESIDUEs to impose the internal coordinates + upon is in _seqlist_. The internal coordinates to impose are in + the LIST _internals_. + The command works by looking into each RESIDUE within the UNIT that + is listed in the _seqlist_ argument and attempts to apply each of + the internal coordinates within _internals_. The _seqlist_ argument + is a LIST of NUMBERs that represent sequence numbers or ranges of + sequence numbers. Ranges of sequence numbers are represented by + two-element LISTs that contain the first and last sequence number + in the range. The user can specify sequence number ranges that are + larger than what is found in the UNIT. For example the range { 1 999 } + represents all RESIDUEs in a 200 RESIDUE UNIT. + The _internals_ argument is a LIST of LISTs. Each sublist contains + a sequence of ATOM names which are of type STRING followed by the + value of the internal coordinate. See the output of help _types_ for + details on specifying STRINGs. Examples of the impose command are: + + impose peptide { 1 2 3 } { { $N $CA $C $N -40.0 } { $C $N $CA $C + -60.0 } } + + The RESIDUEs with sequence numbers 1, 2, and 5 within the UNIT peptide + will assume an alpha helix conformation. + + impose peptide { 1 2 { 5 10 } 12 } { { "CA" "CB" 5.0 } } + + This will impose on the residues with sequence numbers 1, 2, 5, 6, + 7, 8, 9, 10, and 12 within the UNIT peptide a bond length of 5.0 + angstroms between the alpha and beta carbons. RESIDUEs without an + ATOM named $CB (like glycine) will be unaffected. + Three types of conformational change are supported; bond length changes, + bond angle changes, and torsion angle changes. If the conformational + change involves a torsion angle, then all dihedrals around the central + pair of atoms are rotated. The entire list of internals are applied + to each RESIDUE. + + list + List all of the variables currently defined. + + listOff library + STRING _library_ + + List the UNITs/PARMSETs stored within the Object File Format file + named _library_. + + variable = loadAmberParams filename + PARMSET _variable_ + STRING _filename_ + + Load an AMBER format parameter set file and place it in _variable_. + All interactions defined in the parameter set will be contained within + _variable_. This command causes the loaded parameter set to be included + in LEaP's list of parameter sets that are searched when parameters are + required. General proper and improper torsion parameters are modified, + the AMBER general type "X" is replaced with the LEaP general type "?". + + loadAmberPrep filename [ prefix ] + + STRING _filename_ + STRING _prefix_ + + This command loads an AMBER PREP input file. For each residue that + is loaded, a new UNIT is constructed that contains a single RESIDUE + and a variable is created with the same name as the name of the residue + within the PREP file. If the optional argument _prefix_ is provided + it will be prefixed to each variable name; this feature is used to + prefix united atom residues, which have the same names as all-atom + residues, with the string $U to distinguish them. + + variable = loadMol2 filename + STRING _filename_ + + Load a Sybyl Mol2-format file with the file name _filename_. The UNIT + loaded will have the name specified for the MOLECULE in the input file. + + variable = loadMol3 filename + STRING _filename_ + + Load a Sybyl-derived Mol3-format file with the file name _filename_. + The UNIT loaded will have the name specified for the MOLECULE in the + input file. + + More information: + http://q4md-forcefieldtools.org/Tutorial/leap-mol3.php + + loadOff filename + STRING _filename_ + + This command loads the Object File Format library within the file named + _filename_. All UNITs and PARMSETs within the library will be loaded. + The objects are loaded into LEaP under the variable names the objects + had when they were saved. Variables already in existence that have the + same names as the objects being loaded will be overwritten. PARMSETs + loaded using this command are included in LEaP's library of PARMSETs + that is searched whenever parameters are required. + + variable = loadPdb filename + STRING _filename_ + + Load a Protein Data Bank format file with the file name _filename_. + The sequence numbers of the RESIDUEs will be determined from the order + of residues within the PDB file ATOM records. For each residue in the + PDB file, LEaP searches the variables currently defined for variable + names that match the residue name. If a match is found then the + contents of the variable are copied into the UNIT created for the PDB + structure. If no PDB `TER' card separates the current residue from the + previous one, a bond is created between the connect1 ATOM of the + previous residue and the connect0 atom of the new one. (A PDB TER + record is also used to detect a new residue in the case of contiguous + residues with identical residue sequence numbers.) As atoms are read + from the ATOM records, their coordinates are written into the + correspondingly named ATOMs within the residue being built. If the + entire residue is read and it is found that ATOM coordinates are missing + then external coordinates are built from the internal coordinates that + were defined in the matching UNIT (residue) variable. This allows LEaP + to build coordinates for hydrogens and lone pairs which are not + specified in PDB files. + + loadPdbUsingSeq filename unitlist + + STRING _filename_ + LIST _unitlist_ + + This command reads a Protein Data Bank format file from the file + named _filename_. This command is identical to loadPdb except it + does not use the residue names within the PDB file. Instead, the + sequence is defined by the user in _unitlist_. For more details + see loadPdb. + + logFile filename + + STRING _filename_ + + This command opens the file with the file name _filename_ as a log + file. User input and ALL output is written to the log file. Output + is written to the log file as if the verbosity level were set to 2. + + variable = matchVariables string + + LIST _variable_ + STRING _string_ + + Create a LIST of variables with names that match _string_. The _string_ + argument can contain the wildcard characters "?" and "*" to match any + single character or substring of characters, respectively. + + measureGeom atom1 atom2 [ atom3 [ atom4 ] ] + ATOM _atom1_ _atom2_ _atom3_ _atom4_ + + Measure the distance, angle, or torsion between two, three, or four ATOMs, + respectively. + + quit + + relax obj + + UNIT _obj_ + + Relaxes the selected atoms within _obj_. + + remove a b + + UNIT/RESIDUE/ATOM _a_ + UNIT/RESIDUE/ATOM _b_ + + Remove the object _b_ from the object _a_. If _a_ is not contained + by _b_ then an error message will be displayed. This command is + used to remove ATOMs from RESIDUEs, and RESIDUEs from UNITs. If + the object represented by _b_ is not referenced by some variable + name then it will be destroyed. + + restrainAngle unit a b c force angle + + UNIT _unit_ + ATOM _a_ + ATOM _b_ + ATOM _c_ + NUMBER _force_ + NUMBER _angle_ + + Add an angle restraint to _unit_ between atoms _a_, _b_, and _c_, + having force constant of _force_, and equilibrium angle _angle_. + + restrainBond unit a b force length + + UNIT _unit_ + ATOM _a_ + ATOM _b_ + NUMBER _force_ + NUMBER _length_ + + Add a bond (distance) restraint to _unit_ between atoms _a_ and _b_ + with a force constant of _force_ and an equilibrium distance of _length_. + + restrainTorsion unit a b c d force phi multiplicity + + UNIT _unit_ + ATOM _a_ + ATOM _b_ + ATOM _c_ + ATOM _d_ + NUMBER _force_ + NUMBER _phi_ + NUMBER _multiplicity_ + + Add a torsion restraint to _unit_ between atoms _a_, _b_, _c_, and + _d_, with a force constant of _force_, an equilibrium torsion angle + of _phi_, and a multiplicity of _multiplicity_. + + saveAmberParm unit topologyfilename coordinatefilename + + UNIT _unit_ + STRING _topologyfilename_ + STRING _coordinatefilename_ + + Save the AMBER topology and coordinate files for the UNIT into the + files named _topologyfilename_ and _coordinatefilename_ respectively. + This command will cause LEaP to search its list of PARMSETs for + parameters defining all of the interactions between the ATOMs within + the UNIT. This command produces a topology file and a coordinate file + which are identical in format to those produced by the AMBER program + PARM, and which can be read into AMBER and SPASMS for energy minimization, + dynamics, or nmode calculations. + See also: saveAmberParmPol, saveAmberParmPert, and saveAmberParmPolPert + for including atomic polarizabilities and preparing free energy + perturbation calculations and saveAmberParmNetcdf for saving in a + binary format. + + saveAmberParmNetcdf unit topologyfilename coordinatefilename + + UNIT _unit_ + STRING _topologyfilename_ + STRING _coordinatefilename_ + + Save the AMBER topology and coordinate files for the UNIT into the + files named _topologyfilename_ and _coordinatefilename_ respectively. + This command will cause LEaP to search its list of PARMSETs for + parameters defining all of the interactions between the ATOMs within + the UNIT. This command produces a topology file and a coordinate file + which can be read into AMBER and SPASMS for energy minimization, dynamics, + or nmode calculations. + The coordinate file written will be in the binary NetCDF AMBER restart + format, which enables the writing of larger input files and quicker I/O. + Use saveAmberParm for the regular ASCII coordinate format. + + saveAmberParmPert unit topologyfilename coordinatefilename + + UNIT _unit_ + STRING _topologyfilename_ + STRING _coordinatefilename_ + + Save the AMBER topology and coordinate files for the UNIT into the + files named _topologyfilename_ and _coordinatefilename_ respectively. + This command will cause LEaP to search its list of PARMSETs for + parameters defining all of the interactions between the ATOMs within + the UNIT - including the perturbed ATOMs (which are ignored by the + vanilla saveAmberParm command). This command produces a topology file + and a coordinate file that are identical in format to those produced by + the AMBER PARM program using the PERT option, and which can be read into + AMBER and SPASMS for free energy calculations. + + saveAmberParmPol unit topologyfilename coordinatefilename + + Like saveAmberParm, but includes atomic polarizabilities in the topology + file for use with IPOL=1 in Sander. The polarizabilities are according + to atom type, and are defined in the 'mass' section of the parm.dat or + frcmod file. Note: charges are normally scaled when polarizabilities are + used - see scaleCharges for an easy way of doing this. + + saveAmberParmPolPert unit topologyfilename coordinatefilename + + Like saveAmberParmPert, but includes atomic polarizabilities in the topology + file for use with IPOL=1 in Gibbs. The polarizabilities are according to + atom type, and are defined in the 'mass' section of the parm.dat or frcmod + file. Note: charges are normally scaled when polarizabilities are used - + see scaleCharges for an easy way of doing this. + + saveAmberPrep unit filename + + UNIT _unit_ + STRING _filename_ + + Save all residues in the UNIT to a prep.in file. All possible improper + dihedrals are given for each residue, so unwanted ones need to be + deleted from the file. 'Connect0' and 'connect1' atoms must be defined + for each residue. + + saveMol2 unit filename option + + UNIT _unit_ + STRING _filename_ + NUMBER _option_ + + Write UNIT to the file _filename_ as a Mol2 format file. + option = 0 for Default atom types + option = 1 for AMBER atom types + + More information: + https://upjv.q4md-forcefieldtools.org/Tutorial/leap-mol2.php + + saveMol3 unit filename option + + UNIT _unit_ + STRING _filename_ + NUMBER _option_ + + Write UNIT to the file _filename_ as a Mol3 format file. + option = 0 for Default atom types + option = 1 for AMBER atom types + + More information: + http://q4md-forcefieldtools.org/Tutorial/leap-mol3.php + + saveOff object filename + + object _object_ + STRING _filename_ + + The saveOff command allows the user to save UNITs, and PARMSETs to a + file named _filename_. The file is written using the Object File + Format (OFF) and can accommodate an unlimited number of uniquely + named objects. The names by which the objects are stored are the + variable names specified in the argument of this command. If the + file _filename_ already exists then the new objects will be added + to the file. If there are objects within the file with the same + names as objects being saved then the old objects will be overwritten. + The argument _object_ can be a single UNIT, a single PARMSET, or + a LIST of mixed UNITs and PARMSETs. + + savePdb unit filename + + UNIT _unit_ + STRING _filename_ + + Write UNIT to the file _filename_ as a PDB format file. + + scaleCharges container scale_factor + + UNIT/RESIDUE/ATOM _container_ + NUMBER _scale_factor_ + + This command scales the charges in the object by _scale_factor_, + which must be > 0. It is useful for building systems for use + with polarizable atoms, e.g. + > x = copy solute + > scaleCharges x 0.8 + > y = copy WATBOX216 + > scalecharges y 0.875 + > solvatebox x y 10 + > saveamberparmpol x x.top x.crd + + select obj + + UNIT/RESIDUE/ATOM _obj_ + + Sets the SELECT flag on all ATOMs within _obj_. See the deSelect command. + + variable = sequence list + + LIST _list_ + + The sequence command is used to create a new UNIT by copying the + contents of a LIST of UNITs. As each UNIT in the list is copied, + a bond is created between its head atom and the tail ATOM of the + previous UNIT, if both connect ATOMs are defined. If only one of + the connect pair is defined, a warning is generated and no bond is + created. If neither connection ATOM is defined then no bond is + created. As each RESIDUE within a UNIT is copied, it is assigned a + sequence number reflecting the order added. The order of RESIDUEs + in multi-RESIDUE UNITs is maintained. + This command builds reasonable starting coordinates for the new UNIT + by assigning internal coordinates to the linkages between the component + UNITs and building the Cartesian coordinates from these and the + internal coordinates of the component UNITs. + + set default variable value + STRING _variable_ + STRING _value_ + OR + set container parameter object + UNIT/RESIDUE/ATOM/STRING _container_ + STRING _parameter_ + object _object/value_ + + This command sets the values of some global parameters (when the first + argument is "default") or sets various parameters associated with _container_. + + To see the possible variables for "set default", type "help set_default". + + The box parameter of a UNIT defines the bounding box of the UNIT; this is + not a UNIT's periodic box. The setBox and solvate family of commands add a + periodic box to a UNIT; for a description, type, e.g., "help setBox". + + The more useful parameters for each type of _container_ are the following: + container parameters values + + UNIT name STRING + head, tail ATOM [e.g. unit.1.1] + restype "protein" "nucleic" "saccharide" "solvent" + "undefined" [sets all residues in UNIT] + box LIST [side lengths: {A B C}] + or NUMBER [cube side length] or "null" + cap LIST [center, radius: {X Y Z R}] + or "null" + + RESIDUE name STRING + [e.g. restype [see UNIT] + unit.1] connect0, connect1 ATOM [e.g. unit.1.1] + imagingAtom ATOM [e.g. unit.1.1] + + ATOM name, pertName STRING [<= 4 chars] + [e.g. type, pertType STRING [<= 2 chars] + unit.1.1] element STRING + pert "true" [or pert flag unset] + charge, pertCharge DOUBLE + position LIST [{X Y Z}] + + Allowed arguments to "set default variable value" are these: + variables values descriptions + + PdbWriteCharges "on" add charges to each ATOM record + "off" don't do this (default) + + OldPrmtopFormat "on" use prmtop format from Amber6 and earlier + "off" use the new prmtop format (default) + + Gibbs "on" require perturbed atoms to be set explicitly + (needed for gibbs) + "off" set perturbed if Type != PertType (default) + (OK for sander) + + UseResIds "on" put cols 22-27 of the input pdb file into + "off" a RESIDUE_ID table in prmtop files; default + is "off"; only works with new prmtop formats, + and when a single loadPdb command is used to + create a unit. + + Charmm "on" include terms for CHARMM22 force fields + "off" don't include these (default) + + DeleteExtraPointAngles + "on" delete angles and torsions relating to + extra points (default) + "off" don't delete these (for older codes only) + + FlexibleWater "on" allow for flexible 3-point water models + "off" assume 3-point water models are rigid (default) + + PBRadii "bondi" use Bondi radii for generalized Born + "mbondi" use H-modified Bondi radii (default) + "mbondi2" use H(N)-modified Bondi radii + "mbondi3" ArgH and AspGluO modified Bondi2 radii + "parse" Radii from the Sitkoff et al. parse parameters + "pbamber" Huo and Kollman optimized radii (old!) + "amber6" use radii that were the default in amber6 + (only recommended for backwards compat.) + + Dielectric "distance" use distance-dependent dielectric (default) + "constant" use constant dielectric + + dipole_damp_factor real sets the default value for "DIPOLE_DAMP_FACTOR" + for dipole screening factors in Thole models. + Valid value > 0.0 + + sceescalefactor real sets the default value for "SCEE_SCALE_FACTOR" + for 1-4 EEL scaling factors. Valid value > 0.0. + Default=1.2. + + scnbscalefactor real sets the default value for "SCNB_SCALE_FACTOR" + for 1-4 NB scaling factors. Valid value > 0.0. + Default=2.0. + + CMAP "on" include CMAP corrections for dihedrals + "off" don't include these (default) + + PHIPSIMAP "on" include residue-based PHIPSI parameters + "off" don't include these (default) + + ipol integer Sets the default value for IPOL. + Valid values are 0 - 4. + Default value is 0, meaning disabled. + + nocenter "on" coordinates will not be centered in the + periodic simulation box + "off" coordinates will be centered (default) + + reorder_residues "on" solvent will be moved to the end (default) + "off" residue order will be maintained as input. + Beta feature: use at your own risk! + + setBox solute enclosure [ buffer ] + UNIT _solute_ + "vdw" OR "centers" _enclosure_ + object _buffer_ + + The setBox command creates a periodic box around the _solute_ UNIT, turning + it into a periodic system for the simulation programs. It does not add + any solvent to the system. The choice of "vdw" or "centers" determines + whether the box encloses all entire atoms or just all atom centers - + use "centers" if the system has been previously equilibrated as a + periodic box. See the solvateBox command for a description of the + buffer object, which extends either type of box by an arbitrary amount. + + showDefault [ variable OR all OR * ] + STRING _variable_ + + The showdefault command shows the values assigned to the variables by + the "set default" command. Without variable, with "all", or with "*", + all default variables are shown. + + solvateBox solute solvent buffer [ "iso" ] [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + object _buffer_ + NUMBER _closeness_ + + The solvateBox command creates a solvent box around the _solute_ UNIT. + The _solute_ UNIT is modified by the addition of _solvent_ RESIDUEs. + + The user may want to first align long solutes that are not expected + to tumble using alignAxes, in order to minimize box volume. + + The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. Note that + constant pressure equilibration is required to bring the artificial box + to reasonable density, since Van der Waals voids remain due to the + impossibility of natural packing of solvent around the solute and at + the edges of the box. + + The solvent box UNIT is copied and repeated in all three spatial directions + to create a box containing the entire solute and a buffer zone defined + by the _buffer_ argument. The _buffer_ argument defines the distance, + in angstroms, between the wall of the box and the closest ATOM in the + solute. + + If the buffer argument is a single NUMBER, then the buffer distance is + the same for the x, y, and z directions, unless the "iso" option is used + to make the box isometric, with the shortest box clearance = buffer. If + "iso" is used, the solute is rotated to orient the principal axes, + otherwise it is just centered on the origin. + + If the buffer argument is a LIST of three NUMBERS, then the NUMBERs are + applied to the x, y, and z axes respectively. As the larger box is created + and superimposed on the solute, solvent molecules overlapping the solute + are removed. + + The optional _closeness_ parameter can be used to control the extent to + which _solvent_ ATOMs overlap _solute_ ATOMs. The default value of + the _closeness_ argument is 1.0, which allows no overlap. Smaller + values allow solvent ATOMs to overlap _solute_ ATOMs by (1 - closeness) * + R*ij, where R*ij is the sum of the Van der Waals radii of solute and + solvent atoms. Values greater than 1 enforce a minimum gap between + solvent and solute of (closeness - 1) * R*ij. + + This command modifies the _solute_ UNIT in several ways. First, the + coordinates of the ATOMs are modified to move the center of a box + enclosing the Van der Waals radii of the atoms to the origin. Secondly, + the UNIT is modified by the addition of _solvent_ RESIDUEs copied from + the _solvent_ UNIT. Finally, the box parameter of the new system (still + named for the _solute_) is modified to reflect the fact that a periodic, + rectilinear solvent box has been created around it. + + solvateCap solute solvent position radius [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + object _position_ + NUMBER _radius_ + NUMBER _closeness_ + + The solvateCap command creates a solvent cap around the _solute_ UNIT + or a part thereof. The _solute_ UNIT is modified by the addition of + _solvent_ RESIDUEs. + The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. The _solvent_ + box is repeated in all three spatial directions and _solvent_ RESIDUEs + selected to create a solvent sphere with a radius of _radius_ Angstroms. + + The _position_ argument defines where the center of the solvent cap + is to be placed. If _position_ is a UNIT, RESIDUE, ATOM, or a LIST + of UNITs, RESIDUEs, or ATOMs, then the geometric center of the ATOMs + within the object will be used as the center of the solvent cap sphere. + If _position_ is a LIST containing three NUMBERs then the _position_ + argument will be treated as a vector that defines the position of + the solvent cap sphere center. + + The optional _closeness_ parameter can be used to control the extent to + which _solvent_ ATOMs overlap _solute_ ATOMs. The default value of + the _closeness_ argument is 1.0, which allows no overlap. Smaller + values allow solvent ATOMs to overlap _solute_ ATOMs by (1 - closeness) * + R*ij, where R*ij is the sum of the Van der Waals radii of solute and + solvent atoms. Values greater than 1 enforce a minimum gap between + solvent and solute of (closeness - 1) * R*ij. + + This command modifies the _solute_ UNIT in several ways. First, + the UNIT is modified by the addition of _solvent_ RESIDUEs copied + from the _solvent_ UNIT. Secondly, the cap parameter of the UNIT + _solute_ is modified to reflect the fact that a solvent cap has been + created around the solute. + + solvateDontClip solute solvent buffer [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + object _buffer_ + NUMBER _closeness_ + + This command is identical to the solvateBox command except that the + solvent box that is created is not clipped to the boundary of the + _buffer_ region. This command forms larger solvent boxes than does + solvateBox because it does not cause solvent that is outside the buffer + region to be discarded. This helps to preserve the periodic structure + of properly constructed solvent boxes, preventing hot-spots from + forming. + + solvateOct solute solvent buffer [ "iso" ] [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + object _buffer_ + NUMBER _closeness_ + + The solvateOct command is the same as solvateBox, except the corners + of the box are sliced off, resulting in a truncated octahedron, which + typically gives a more uniform distribution of solvent around the + solute. + + In solvateOct, when a LIST is given for the buffer argument, four + numbers are given instead of three, where the fourth is the diagonal + clearance. If 0.0 is given as the fourth number, the diagonal clearance + resulting from the application of the x,y,z clearances is reported. If + a non-0 value is given, this may require scaling up the other clearances, + which is also reported. Similarly, if a single number is given, any + scaleup of the x,y,z buffer to accommodate the diagonal clip is reported. + + If the "iso" option is used, the isometric truncated octahedron is + rotated to an orientation used by the PME code, and the box and angle + dimensions output by the saveAmberParm* commands are adjusted for PME + code imaging. + + solvateShell solute solvent thickness [ closeness ] + + UNIT _solute_ + UNIT _solvent_ + NUMBER _thickness_ + NUMBER _closeness_ + + The solvateShell command creates a solvent shell around the _solute_ UNIT. + The _solute_ UNIT is modified by the addition of _solvent_ RESIDUEs. + + The normal choice for a TIP3 _solvent_ UNIT is WATBOX216. The _solvent_ box + is repeated in all three spatial directions and _solvent_ RESIDUEs selected + to create a solvent shell with a radius of _thickness_ Angstroms around the + _solute_. + + The _thickness_ argument defines the maximum distance a _solvent_ ATOM may + be from the closest _solute_ ATOM. + + The optional _closeness_ parameter can be used to control overlap of _solvent_ + with _solute_ ATOMs. The default value of the _closeness_ argument is + 1.0, which allows contact but no overlap. Please see the solvateBox + command for more details on the _closeness_ parameter. + + source filename + STRING _filename_ + + This command executes LEaP commands within a text file. To display the + commands as they are read, see the verbosity command. The text within + the source file must be formatted exactly like the text the user types + into LEaP. + + transform atoms matrix + + CONTAINER/LIST _atoms_ + LIST _matrix_ + + Translate all of the ATOMs within _atoms_ by the (3X3) or (4X4) matrix + defined by the 9 or 16 NUMBERs in the LIST of LISTs _matrix_. + { { r11 r12 r13 -tx } + { r21 r22 r23 -ty } + { r31 r32 r33 -tz } + { 0 0 0 1 } } + The diagonal upper left elements, rII can be used for symmetry operations, + e.g. a reflection in the XY plane can be produced with r11=1, r22=1, r33=-1 + where the other rIJ elements are 0. The -t column is used to specify + translations along the appropriate axes (0 for no translation). + + translate atoms direction + + UNIT/RESIDUE/ATOM _atoms_ + LIST _direction_ + + Translate all of the ATOMs within _atoms_ by the vector defined by + the three NUMBERs in the LIST _ direction_. + + verbosity level + + NUMBER _level_ + + This command sets the level of output that LEaP provides the user. + A value of 0 is the default, providing the minimum of messages. A + value of 1 will produce more output, and a value of 2 will produce + all of the output of level 1 and display the text of the script lines + executed with the source command. + + zMatrix obj zmatrix + + UNIT/RESIDUE/ATOM _obj_ + LIST _zmatrix_ + + The zMatrix command is quite complicated. It is used to define the + external coordinates of ATOMs within _obj_ using internal coordinates. + The second parameter of the zMatrix command is a LIST of LISTs; each + sub-list has several arguments: + + { a1 a2 bond12 } + + This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms + along the x-axis from ATOM _a2_. If ATOM _a2_ does not have coordinates + defined then ATOM _a2_ is placed at the origin. + + { a1 a2 a3 bond12 angle123 } + + This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms + away from ATOM _a2_ making an angle of _angle123_ degrees between + _a1_, _a2_ and _a3_. The angle is measured in a right hand sense + and in the x-y plane. ATOMs _a2_ and _a3_ must have coordinates defined. + + { a1 a2 a3 a4 bond12 angle123 torsion1234 } + + This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms + away from ATOM _a2_, creating an angle of _angle123_ degrees between + _a1_, _a2_, and _a3_, and making a torsion angle of _torsion1234_ between + _a1_, _a2_, _a3_, and _a4_. + + { a1 a2 a3 a4 bond12 angle123 angle124 orientation } + + This entry defines the coordinate of _a1_ by placing it _bond12_ angstroms + away from ATOM _a2_, making angles _angle123_ between ATOMs _a1_, + _a2_, and _a3_, and _angle124_ between ATOMs _a1_, _a2_, and _a4_. The + argument _orientation_ defines whether the ATOM _a1_ is above or below + a plane defined by the ATOMs _a2_, _a3_, and _a4_. If _orientation_ + is positive then _a1_ will be placed in such a way so that the inner + product of (_a3_-_a2_) cross (_a4_-_a2_) with (_a1_-_a2_) is positive. + Otherwise _a1_ will be placed on the other side of the plane. This + allows the coordinates of a molecule like fluoro-chloro-bromo-methane + to be defined without having to resort to dummy atoms. + The first arguments within the zMatrix entries ( _a1_, _a2_, _a3_, + _a4_ ) are either ATOMs or STRINGs containing names of ATOMs within + _obj_. The subsequent arguments are all NUMBERs. Any ATOM can be + placed at the _a1_ position, even those that have coordinates defined. + This feature can be used to provide an endless supply of dummy atoms, + if they are required. A predefined dummy atom with the name "*" + (a single asterisk, no quotes) can also be used. + No order is imposed in the sub-lists. The user can place sub-lists + in arbitrary order, as long as they maintain the requirement that + all atoms _a2_, _a3_, and _a4_ must have external coordinates defined, + except for entries that define the coordinate of an ATOM using only + a bond length. + + + ]]> + +