# HG changeset patch
# User chemteam
# Date 1638266444 0
# Node ID 79c856227ff1ace58fba7e796e46025e3d68ca1b
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6"
diff -r 000000000000 -r 79c856227ff1 acpype_Amber2Gromacs.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/acpype_Amber2Gromacs.xml Tue Nov 30 10:00:44 2021 +0000
@@ -0,0 +1,64 @@
+
+ using acpype
+
+ macros.xml
+ 0
+
+
+ acpype
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ doi:10.1186/1756-0500-5-367
+
+
diff -r 000000000000 -r 79c856227ff1 macros.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml Tue Nov 30 10:00:44 2021 +0000
@@ -0,0 +1,23 @@
+
+ 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 79c856227ff1 parmconv.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/parmconv.py Tue Nov 30 10:00:44 2021 +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 79c856227ff1 template_mmpbsa_mmgbsa.j2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/template_mmpbsa_mmgbsa.j2 Tue Nov 30 10:00:44 2021 +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 79c856227ff1 template_parmconv.j2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/template_parmconv.j2 Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/1err_desolvated_mini.nc
Binary file test-data/1err_desolvated_mini.nc has changed
diff -r 000000000000 -r 79c856227ff1 test-data/JZ4.mol2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/JZ4.mol2 Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/LigA.mol2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.mol2 Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/LigA.pdb
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.pdb Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/LigA_output.mol2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.mol2 Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/LigA_output.pdb
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.pdb Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/LigA_output.top
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.top Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/LigA_output.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_output.txt Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/LigA_prmchk.mol2
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA_prmchk.mol2 Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/base_GMX.gro
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/base_GMX.gro Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/base_GMX.itp
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/base_GMX.itp Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/cid1.inpcrd
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cid1.inpcrd Tue Nov 30 10:00:44 2021 +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 79c856227ff1 test-data/cid1.prmtop
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cid1.prmtop Tue Nov 30 10:00:44 2021 +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 1.27009431E+00 5.51589021E+00
+ 5.87669175E+00 8.14172364E+00
+%FLAG ATOMIC_NUMBER
+%FORMAT(10I8)
+ 6 6 6 6 6 6 6 6 6 6
+ 6 6 6 6 6 6 7 7 7 7
+ 8 17 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1 1 1
+ 1 1
+%FLAG MASS
+%FORMAT(5E16.8)
+ 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
+ 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
+ 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
+ 1.20100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01
+ 1.60000000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
+ 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
+ 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
+ 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
+ 1.00800000E+00 1.00800000E+00
+%FLAG ATOM_TYPE_INDEX
+%FORMAT(10I8)
+ 1 1 1 1 1 1 1 1 1 1
+ 2 2 2 2 2 2 3 3 3 3
+ 4 5 6 6 6 7 7 7 8 8
+ 9 9 9 8 9 9 9 10 10 11
+ 11 11
+%FLAG NUMBER_EXCLUDED_ATOMS
+%FORMAT(10I8)
+ 9 12 11 7 9 8 14 7 10 10
+ 16 15 20 14 8 10 3 6 5 10
+ 1 2 2 1 1 1 1 1 4 3
+ 2 1 2 2 3 2 1 2 1 1
+ 1 1
+%FLAG NONBONDED_PARM_INDEX
+%FORMAT(10I8)
+ 1 2 4 7 11 16 22 29 37 46
+ 56 2 3 5 8 12 17 23 30 38
+ 47 57 4 5 6 9 13 18 24 31
+ 39 48 58 7 8 9 10 14 19 25
+ 32 40 49 59 11 12 13 14 15 20
+ 26 33 41 50 60 16 17 18 19 20
+ 21 27 34 42 51 61 22 23 24 25
+ 26 27 28 35 43 52 62 29 30 31
+ 32 33 34 35 36 44 53 63 37 38
+ 39 40 41 42 43 44 45 54 64 46
+ 47 48 49 50 51 52 53 54 55 65
+ 56 57 58 59 60 61 62 63 64 65
+ 66
+%FLAG RESIDUE_LABEL
+%FORMAT(20a4)
+UNL
+%FLAG RESIDUE_POINTER
+%FORMAT(10I8)
+ 1
+%FLAG BOND_FORCE_CONSTANT
+%FORMAT(5E16.8)
+ 3.73200000E+02 4.03200000E+02 4.08400000E+02 3.28700000E+02 3.30600000E+02
+ 2.83300000E+02 3.38700000E+02 3.00900000E+02 3.30600000E+02 4.27600000E+02
+ 6.37700000E+02 3.71000000E+02 4.25800000E+02 3.17500000E+02 3.21000000E+02
+ 5.00900000E+02 3.52000000E+02 4.61100000E+02 4.88000000E+02 3.41500000E+02
+ 4.19800000E+02 3.49100000E+02 3.45800000E+02
+%FLAG BOND_EQUIL_VALUE
+%FORMAT(5E16.8)
+ 1.03040000E+00 1.01290000E+00 1.01000000E+00 1.46190000E+00 1.09690000E+00
+ 1.51100000E+00 1.09100000E+00 1.53750000E+00 1.09690000E+00 1.37890000E+00
+ 1.21830000E+00 1.46760000E+00 1.38020000E+00 1.73540000E+00 1.51560000E+00
+ 1.37290000E+00 1.08170000E+00 1.39840000E+00 1.33900000E+00 1.08900000E+00
+ 1.42780000E+00 1.08370000E+00 1.08600000E+00
+%FLAG ANGLE_FORCE_CONSTANT
+%FORMAT(5E16.8)
+ 3.92000000E+01 3.92000000E+01 3.94000000E+01 4.86000000E+01 7.42000000E+01
+ 4.98000000E+01 4.98000000E+01 5.19000000E+01 4.63000000E+01 4.58000000E+01
+ 4.59000000E+01 6.42000000E+01 4.62000000E+01 6.59000000E+01 4.64000000E+01
+ 6.29000000E+01 6.26000000E+01 6.86950000E+01 6.34000000E+01 4.83000000E+01
+ 4.85000000E+01 6.91000000E+01 6.91000000E+01 4.68000000E+01 6.82000000E+01
+ 4.71000000E+01 7.34000000E+01 4.73000000E+01 4.82000000E+01 6.88000000E+01
+ 4.81000000E+01 6.31000000E+01 6.48000000E+01 4.66000000E+01 5.75000000E+01
+ 6.85000000E+01 6.35000000E+01 6.83000000E+01 5.78000000E+01 6.51000000E+01
+ 6.66000000E+01
+%FLAG ANGLE_EQUIL_VALUE
+%FORMAT(5E16.8)
+ 1.89298492E+00 1.91549968E+00 1.87762601E+00 1.88513093E+00 2.14762857E+00
+ 1.90031530E+00 2.10364625E+00 2.02510640E+00 1.91637234E+00 2.05390434E+00
+ 1.92178286E+00 1.99334139E+00 1.92963685E+00 1.94796281E+00 1.91218355E+00
+ 1.94621748E+00 1.91392888E+00 1.98679641E+00 2.10643878E+00 2.05163542E+00
+ 2.12511381E+00 1.96698691E+00 2.16298747E+00 2.19038915E+00 1.99299233E+00
+ 2.11307103E+00 1.86732857E+00 2.24239998E+00 2.09230160E+00 2.14570870E+00
+ 2.10033012E+00 1.95599133E+00 1.98618554E+00 1.94517029E+00 2.15391175E+00
+ 1.91811767E+00 2.10783504E+00 2.04587583E+00 2.09422147E+00 2.11795796E+00
+ 2.09474507E+00
+%FLAG DIHEDRAL_FORCE_CONSTANT
+%FORMAT(5E16.8)
+ 0.00000000E+00 1.55555556E-01 1.50000000E-01 1.70000000E+00 3.62500000E+00
+ 4.00000000E+00 2.00000000E+00 2.50000000E+00 2.87500000E+00 1.60000000E-01
+ 2.00000000E-01 2.50000000E-01 1.80000000E-01 5.30000000E-01 1.50000000E-01
+ 5.00000000E-01 7.00000000E-01 4.80000000E+00 1.10000000E+00 1.05000000E+01
+%FLAG DIHEDRAL_PERIODICITY
+%FORMAT(5E16.8)
+ 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00
+ 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00
+ 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00
+ 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
+%FLAG DIHEDRAL_PHASE
+%FORMAT(5E16.8)
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
+ 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00
+ 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
+ 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
+%FLAG SCEE_SCALE_FACTOR
+%FORMAT(5E16.8)
+ 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
+ 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
+ 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
+ 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00
+%FLAG SCNB_SCALE_FACTOR
+%FORMAT(5E16.8)
+ 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
+ 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
+ 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
+ 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00
+%FLAG SOLTY
+%FORMAT(5E16.8)
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00
+%FLAG LENNARD_JONES_ACOEF
+%FORMAT(5E16.8)
+ 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05
+ 9.44293233E+05 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05
+ 1.63123475E+06 1.83982239E+06 1.76079018E+06 1.15256113E+06 3.24095688E+06
+ 7.62451550E+04 8.59947003E+04 7.91627154E+04 4.77908183E+04 1.54217681E+05
+ 5.71629601E+03 6.37148278E+04 7.18621074E+04 6.58473870E+04 3.93690817E+04
+ 1.29147101E+05 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04
+ 8.96776989E+04 5.44261042E+04 1.74057868E+05 6.55825601E+03 5.34045360E+03
+ 7.51607703E+03 2.01619733E+04 2.27401052E+04 2.01791425E+04 1.12780457E+04
+ 4.14717455E+04 1.21014911E+03 9.55000044E+02 1.41077189E+03 2.01823541E+02
+ 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 1.22102013E+05
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+%FORMAT(5E16.8)
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+ 9.92485818E+02 1.11939599E+03 1.22266505E+03 1.04286543E+03 1.85348706E+03
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+ 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 9.40124296E+01
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+ 1.36131731E+02 1.11805549E+02 2.11915736E+02 2.00642027E+01 1.81057616E+01
+ 2.17257828E+01 5.44372326E+01 6.13981767E+01 6.45756063E+01 5.08951803E+01
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+ 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.77491593E+02
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+ 1.82891803E+01 2.06278363E+01 2.09604198E+01 1.53505284E+01 3.53019992E+01
+ 2.33864085E+00 2.01792524E+00 2.59456373E+00 7.57919667E-01 1.93248820E+00
+ 9.37598976E-02
+%FLAG BONDS_INC_HYDROGEN
+%FORMAT(10I8)
+ 57 123 1 54 120 2 51 117 3 45
+ 111 5 45 114 5 42 102 7 42 105
+ 7 42 108 7 39 99 9 36 96 7
+ 33 90 7 33 93 7 30 84 9 30
+ 87 9 15 81 17 12 78 20 9 75
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+%FLAG BONDS_WITHOUT_HYDROGEN
+%FORMAT(10I8)
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+ 39 8 36 57 6 33 57 6 30 33
+ 8 30 39 8 27 54 10 27 60 11
+ 24 27 12 24 51 13 21 63 14 18
+ 36 15 15 21 16 15 51 13 12 18
+ 18 12 48 19 9 48 19 6 21 21
+ 6 24 16 3 18 18 0 3 18 0
+ 9 18
+%FLAG ANGLES_INC_HYDROGEN
+%FORMAT(10I8)
+ 111 45 114 1 105 42 108 2 102 42
+ 105 2 102 42 108 2 90 33 93 2
+ 84 30 87 3 57 33 90 4 57 33
+ 93 4 57 36 96 4 57 42 102 4
+ 57 42 105 4 57 42 108 4 54 45
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+ 24 51 117 24 21 6 72 26 21 15
+ 81 28 18 3 69 29 18 12 78 31
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+ 54 14 36 39 45 16 36 57 42 17
+ 33 30 39 16 33 57 36 17 33 57
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+ 36 37 9 48 12 38 6 21 15 25
+ 6 21 63 39 6 24 27 40 6 24
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+ 3 18 36 37 0 3 18 41 0 9
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+%FLAG DIHEDRALS_INC_HYDROGEN
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+ 114 45 54 120 1 111 45 54 120 1
+ 108 42 57 123 2 105 42 57 123 2
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+ 18 78 -12 -48 19 0 75 -9 -48 19
+ 21 24 -6 -72 19 0 18 -3 -69 19
+ 66 0 -9 -3 19
+%FLAG DIHEDRALS_WITHOUT_HYDROGEN
+%FORMAT(10I8)
+ 51 15 21 63 6 51 24 27 54 9
+ 51 24 27 60 9 45 39 36 57 2
+ 45 54 27 60 8 39 30 -33 57 2
+ 39 36 57 42 2 36 18 12 48 5
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+ 27 54 -45 39 15 27 54 -45 39 16
+ 24 6 21 63 6 24 27 54 45 8
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+ 3 18 36 57 1 0 3 18 12 5
+ 0 3 18 36 5 0 9 -48 12 18
+ 24 54 -27 -60 20 27 6 -24 -51 19
+ 6 15 -21 -63 19 3 12 -18 -36 19
+%FLAG EXCLUDED_ATOMS_LIST
+%FORMAT(10I8)
+ 2 4 5 7 13 17 23 24 26 4
+ 5 7 13 14 17 20 23 24 26 27
+ 33 6 8 9 10 18 19 21 22 25
+ 28 40 5 7 17 23 24 26 27 7
+ 13 14 17 20 24 26 27 33 8 9
+ 10 18 22 25 28 40 11 12 13 14
+ 15 16 17 20 23 24 27 33 34 42
+ 9 10 18 22 25 28 40 10 16 18
+ 19 21 22 25 28 40 41 14 16 18
+ 19 21 25 38 39 40 41 12 13 14
+ 15 16 19 20 29 30 31 32 33 34
+ 38 39 42 13 14 15 16 20 29 30
+ 31 32 33 34 35 36 37 42 14 15
+ 16 17 19 20 24 27 29 30 31 32
+ 33 34 35 36 37 38 39 42 15 16
+ 19 20 29 30 31 32 33 34 38 39
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+ 19 20 21 29 30 33 34 38 39 41
+ 23 26 27 19 21 22 25 28 40 21
+ 34 38 39 41 29 30 31 32 33 34
+ 35 36 37 42 41 25 28 24 26 0
+ 0 0 0 40 30 31 32 34 31 32
+ 34 32 42 42 34 42 38 39 36 37
+ 42 37 42 42 39 41 41 0 0 0
+%FLAG HBOND_ACOEF
+%FORMAT(5E16.8)
+
+%FLAG HBOND_BCOEF
+%FORMAT(5E16.8)
+
+%FLAG HBCUT
+%FORMAT(5E16.8)
+
+%FLAG AMBER_ATOM_TYPE
+%FORMAT(20a4)
+ca ca cc ca ca cd ca cc cd c c3 c3 c3 c3 c3 c3 nb na n n4
+o cl ha ha ha h4 h4 h4 hc hc hx hx hx hc hx hx hx h1 h1 hn
+hn hn
+%FLAG TREE_CHAIN_CLASSIFICATION
+%FORMAT(20a4)
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
+BLA BLA
+%FLAG JOIN_ARRAY
+%FORMAT(10I8)
+ 0 0 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0 0 0
+ 0 0
+%FLAG IROTAT
+%FORMAT(10I8)
+ 0 0 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0 0 0
+ 0 0
+%FLAG RADIUS_SET
+%FORMAT(1a80)
+modified Bondi radii (mbondi)
+%FLAG RADII
+%FORMAT(5E16.8)
+ 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
+ 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
+ 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
+ 1.70000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00
+ 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
+ 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
+ 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
+ 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
+ 1.30000000E+00 1.30000000E+00
+%FLAG SCREEN
+%FORMAT(5E16.8)
+ 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
+ 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
+ 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
+ 7.20000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01
+ 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
+ 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
+ 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
+ 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
+ 8.50000000E-01 8.50000000E-01
+%FLAG IPOL
+%FORMAT(1I8)
+ 0
diff -r 000000000000 -r 79c856227ff1 test-data/complex.prmtop
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.prmtop Tue Nov 30 10:00:44 2021 +0000
@@ -0,0 +1,19476 @@
+%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:22:47
+%FLAG TITLE
+%FORMAT(20a4)
+
+%FLAG POINTERS
+%FORMAT(10I8)
+ 3941 15 1991 1991 4536 2694 8432 6711 0 0
+ 21774 241 1991 2694 6711 59 119 51 42 0
+ 0 0 0 0 0 0 0 0 61 0
+ 0
+%FLAG ATOM_NAME
+%FORMAT(20a4)
+N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG
+HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG
+C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB
+HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2
+HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12
+HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG C O N H
+CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12
+HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13
+CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H
+CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1
+OE2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N CD HD2
+HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB CG2 HG21HG22
+HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG CD1
+HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1
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+O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA
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+HA C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C
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+O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 OG HG
+C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N
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+C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB
+HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB1 HB2 HB3 C O N H
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+CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2
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+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21
+HG22HG23C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C
+O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H
+CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA
+HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG CD1
+HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB
+HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2
+HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3
+NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB CG1 HG11HG12
+HG13CG2 HG21HG22HG23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C
+O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1
+CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21
+HG22HG23C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA
+CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB
+HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2
+HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB
+CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG ND1 CE1
+HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13
+CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2
+HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O
+N H CA HA CB HB2 HB3 SG HG C O N H CA HA CB HB1 HB2 HB3 C
+O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3
+CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21
+HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N
+H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H
+CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB
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+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB
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+H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21
+HH22C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2
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+HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2
+HD2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA
+HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3
+NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2
+HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21
+HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2
+CD2 HD2 C O N H CA HA CB HB1 HB2 HB3 C O N CD HD2 HD3 CG HG2
+HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22
+C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2
+HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB
+HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD
+OE1 NE2 HE21HE22C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3
+CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB
+HB2 HB3 SG HG C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23
+C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA
+HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C
+O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB CG2 HG21
+HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG CD1
+HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG OD1
+OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H
+CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1
+C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3
+OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ
+NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1
+CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2
+HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG
+HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD
+CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA2
+HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H
+CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3
+CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG1
+HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 SG HG C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C
+O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB CG2 HG21
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+%FORMAT(10I8)
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+ 3939 3940 3941 3938 3939 3940 3941 3939 3940 3941
+ 3940 3941 3941 0
+%FLAG HBOND_ACOEF
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+
+%FLAG HBOND_BCOEF
+%FORMAT(5E16.8)
+
+%FLAG HBCUT
+%FORMAT(5E16.8)
+
+%FLAG AMBER_ATOM_TYPE
+%FORMAT(20a4)
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+h1
+%FLAG TREE_CHAIN_CLASSIFICATION
+%FORMAT(20a4)
+BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E 3
+E 3 E E E 3 E E E M E M E M E 3 E E S E
+M E M E M E 3 E E 3 E 3 E E E 3 E E E M
+E M E M E 3 E 3 E E E S E M E M E M E 3
+E E E M E M E M E 3 E E B E E M E M E M
+E 3 E E 3 E E B E B E E M E M E M E 3 E
+E 3 E E S 3 E E E M E M E M E 3 E 3 E E
+E 3 E E E M E M E M E 3 E E S E M E M E
+M E 3 E E E M E M E M E 3 E E 3 E 3 E E
+E 3 E E E M E M E M E 3 E E 3 E 3 E E E
+3 E E E M E M E M E 3 E E B E E M E M E
+M E 3 E E E M E M E M E 3 E E 3 E E B E
+E M E M 3 E E 3 E E B E E M E M E M 3 E
+E 3 E E B E E M E M E M E M E 3 E 3 E E
+E 3 E E 3 E E E M E M E M E 3 E E 3 E 3
+E E E 3 E E E M E M E M E 3 E E B B E B
+E B S E S E S E M E M E M E 3 E E S E M
+E M E M E 3 E E 3 E E B E E M E M E M E
+3 E E B B E B E B S E S E S E M E M E M
+E 3 E E B E E M E M 3 E E 3 E E B E E M
+E M E M E M E 3 E 3 E E E S E M E M E M
+E 3 E E 3 E E 3 E E B E B B E E B E E M
+E M 3 E E 3 E E B E E M E M E M E M E 3
+E E B B E B E B E S E S E M E M E M E 3
+E E S E M E M E M E 3 E E 3 E E B E E M
+E M E M E 3 E E E M E M E M E 3 E E S E
+M E M E M E 3 E E 3 E E S 3 E E E M E M
+E M E 3 E E 3 E E S 3 E E E M E M E M E
+E M E M E M E 3 E E 3 E 3 E E E 3 E E E
+M E M E M E 3 E E 3 E 3 E E E 3 E E E M
+E M E M E 3 E 3 E E E S E M E M E M E 3
+E E B E B E E M E M E M E 3 E E 3 E 3 E
+E E 3 E E E M E M E M E 3 E E E M E M E
+M E 3 E E B E E M E M E M E 3 E E 3 E E
+3 E E B E B B E E B E E M E M E M E 3 E
+E 3 E E B E E M E M E M E 3 E E 3 E 3 E
+E E 3 E E E M E M E M E 3 E 3 E E E 3 E
+E E M E M E M E 3 E E B E S E B E B E M
+E M E M E 3 E E 3 E E S 3 E E E M E M E
+M E 3 E 3 E E E 3 E E 3 E E E M E M E M
+E 3 E E B E B E E M E M E M E 3 E E B B
+E B E S B E B E B E S E E M E M E M E 3
+E E E M E M E M E 3 E E 3 E E 3 E E 3 E
+E 3 E E E M E M E M E 3 E E 3 E E 3 E E
+B E B B E E B E E M E M E M E 3 E 3 E E
+E 3 E E E M E M 3 E E 3 E E B E E M E M
+E M E M E E M E M E M E 3 E E B B E B E
+B E S E S E M E M E M E 3 E 3 E E E 3 E
+E E M E M E M E 3 E E B E E M E M E M E
+3 E E 3 E 3 E E E 3 E E E M E M E M E 3
+E 3 E E E S E M E M E M E 3 E E 3 E 3 E
+E E 3 E E E M E M E M E 3 E E B E S E B
+E B E M E M E M E 3 E E B E E M E M E M
+E 3 E E 3 E E B E B E E M E M E M E 3 E
+3 E E E 3 E E E M E M E M E 3 E E B E S
+E B E B E M E M E M E 3 E E 3 E 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 E B 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 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 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 E B B E E B E E M E M E M E 3
+E E B E B E E M E M E M E 3 E E 3 E E B
+E B E 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 S E M E M E M E 3 E 3 E E E 3 E E E
+M E M E M E 3 E E 3 E E B E E M E M E M
+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 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 B B
+E B E B E S E S 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 S 3 E E E M E
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diff -r 000000000000 -r 79c856227ff1 test-data/ligand.prmtop
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand.prmtop Tue Nov 30 10:00:44 2021 +0000
@@ -0,0 +1,454 @@
+%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:30:00
+%FLAG TITLE
+%FORMAT(20a4)
+
+%FLAG POINTERS
+%FORMAT(10I8)
+ 61 11 27 38 59 53 108 91 0 0
+ 329 1 38 53 91 18 30 19 14 0
+ 0 0 0 0 0 0 0 0 61 0
+ 0
+%FLAG ATOM_NAME
+%FORMAT(20a4)
+O11 H7 C11 C12 C13 H9 H8 C10 H6 C9 H5 C8 C7 S6 C5 C4 H4 C3 O3 H3
+C2 H2 C1 H1 C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24
+H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26
+H27
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+ 8.50000000E-01 7.20000000E-01 7.20000000E-01 9.60000000E-01 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 79c856227ff1 test-data/receptor.prmtop
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/receptor.prmtop Tue Nov 30 10:00:44 2021 +0000
@@ -0,0 +1,19148 @@
+%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:29:33
+%FLAG TITLE
+%FORMAT(20a4)
+
+%FLAG POINTERS
+%FORMAT(10I8)
+ 3880 14 1964 1953 4477 2641 8324 6620 0 0
+ 21445 240 1953 2641 6620 41 89 42 28 0
+ 0 0 0 0 0 0 0 0 24 0
+ 0
+%FLAG ATOM_NAME
+%FORMAT(20a4)
+N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG
+HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG
+C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB
+HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2
+HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12
+HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG C O N H
+CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12
+HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13
+CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H
+CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1
+OE2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N CD HD2
+HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB CG2 HG21HG22
+HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG CD1
+HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1
+HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 OG HG C
+O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA
+CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA
+HA CB HB2 HB3 CG OD1 OD2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA
+HA C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C
+O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB
+HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB
+HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C
+O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 OG HG
+C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N
+H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA2
+HA3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23
+C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB
+HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB1 HB2 HB3 C O N H
+CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3
+CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2
+HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21
+HG22HG23C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C
+O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H
+CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA
+HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG CD1
+HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB
+HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2
+HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3
+NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB CG1 HG11HG12
+HG13CG2 HG21HG22HG23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C
+O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1
+CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21
+HG22HG23C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA
+CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB
+HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2
+HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB
+CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG ND1 CE1
+HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13
+CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2
+HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O
+N H CA HA CB HB2 HB3 SG HG C O N H CA HA CB HB1 HB2 HB3 C
+O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3
+CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21
+HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N
+H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H
+CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB
+CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA2 HA3 C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB
+HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N
+H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21
+HH22C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2
+HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2
+HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2
+HD2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA
+HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3
+NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2
+HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21
+HD22HD23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2
+CD2 HD2 C O N H CA HA CB HB1 HB2 HB3 C O N CD HD2 HD3 CG HG2
+HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22
+C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C
+O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2
+HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB
+HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD
+OE1 NE2 HE21HE22C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3
+CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB
+HB2 HB3 SG HG C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23
+C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA
+HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C
+O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB CG2 HG21
+HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG CD1
+HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG OD1
+OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H
+CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1
+C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3
+OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ
+NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1
+CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2
+HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG
+HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD
+CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA2
+HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H
+CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3
+CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG1
+HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 SG HG C O
+N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N
+H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C
+O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB CG2 HG21
+HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB CG2 HG21HG22
+HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG CD1
+HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22
+C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA2 HA3 C O
+N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA
+CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA
+HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG CD1
+HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG
+CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG C
+O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB CG2 HG21
+HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2
+HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2
+HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 OG HG C O N H
+CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG
+HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3
+CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C
+O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H
+CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA
+HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB2
+HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H
+CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2
+HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3
+CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2
+HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13
+CD1 HD11HD12HD13C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O
+N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB CG2 HG21
+HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2
+HD21HD22HD23C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11
+HD12HD13C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C
+O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O
+N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA
+HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3
+CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB1 HB2 HB3 C O N
+H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2
+HD21HD22HD23C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N
+H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H
+CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB
+HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG
+HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1
+NE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21
+HE22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1
+HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13
+CD2 HD21HD22HD23C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA
+CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3
+CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG
+HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG
+CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG2 HG21HG22HG23
+CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG CD1 HD11
+HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG C O N
+H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA
+CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB
+HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N
+H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA
+CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3
+OG HG C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H
+CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O
+N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1
+HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N
+H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA
+CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB
+HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA
+CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1
+HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3
+NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 SG HG C O N H CA
+HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N
+H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB CG1
+HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB CG1 HG11HG12HG13CG2
+HG21HG22HG23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N
+H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O
+N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG
+HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG
+CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG CD1
+HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD
+OE1 OE2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C
+O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O
+N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB1 HB2 HB3
+C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O OXT
+%FLAG CHARGE
+%FORMAT(5E16.8)
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+ 1.61996247E+00 -1.08787131E+00 5.46669000E-01 5.46669000E-01 5.46669000E-01
+ 1.12304035E+01 -1.04268001E+01 -7.57501011E+00 4.95464337E+00 -9.43915140E-01
+ 1.68009606E+00 -2.00809746E+00 8.32759110E-01 8.32759110E-01 6.43429413E+00
+ -6.57825030E-01 -7.50940983E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00
+ -7.50940983E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00 1.08841798E+01
+ -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -4.53735270E-01 1.53613989E+00
+ 3.85766091E+00 6.41424960E-01 6.41424960E-01 -1.19283176E+01 7.79003325E+00
+ 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -9.43915140E-01
+ 1.68009606E+00 -2.00809746E+00 8.32759110E-01 8.32759110E-01 6.43429413E+00
+ -6.57825030E-01 -7.50940983E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00
+ -7.50940983E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00 1.08841798E+01
+ -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -7.08847470E-01 1.83498561E+00
+ 6.65842842E+00 7.83558900E-02 -4.44259674E+00 1.16987166E+00 1.16987166E+00
+ 1.16987166E+00 -1.23200970E+01 7.47478746E+00 1.08841798E+01 -1.03484442E+01
+ -7.57501011E+00 4.95464337E+00 6.14091510E-01 1.49969529E+00 -3.32556975E+00
+ 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01 -1.03484442E+01
+ -9.40817349E+00 5.35006728E+00 6.94269630E-01 1.60356240E+00 -5.52135690E-01
+ -2.22312060E-01 -2.22312060E-01 1.45669066E+01 -1.46033512E+01 -1.46033512E+01
+ 9.77808618E+00 -1.06035564E+01 -7.57501011E+00 4.95464337E+00 -5.64891300E-02
+ 1.54889550E+00 -6.56002800E-02 3.11601330E-01 3.11601330E-01 -1.17533835E+00
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+%FLAG RESIDUE_LABEL
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+ALA LEU SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP ALA GLU PRO PRO ILE
+LEU TYR SER GLU TYR ASP PRO THR ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU
+THR ASN LEU ALA ASP ARG GLU LEU VAL HIE MET ILE ASN TRP ALA LYS ARG VAL PRO GLY
+PHE VAL ASP LEU THR LEU HIE ASP GLN VAL HIE LEU LEU GLU CYS ALA TRP LEU GLU ILE
+LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIE PRO GLY LYS LEU LEU PHE ALA PRO
+ASN LEU LEU LEU ASP ARG ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE ASP
+MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET ASN LEU GLN GLY GLU GLU PHE VAL
+CYS LEU LYS SER ILE ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER THR LEU
+LYS SER LEU GLU GLU LYS ASP HIE ILE HIE ARG VAL LEU ASP LYS ILE THR ASP THR LEU
+ILE HIE LEU MET ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIE GLN ARG LEU ALA GLN
+LEU LEU LEU ILE LEU SER HIE ILE ARG HIE MET SER ASN LYS GLY MET GLU HIE LEU TYR
+SER MET LYS CYS LYS ASN VAL VAL PRO TYR ASP LEU LEU LEU GLU MET LEU ASP ALA HIE
+%FLAG RESIDUE_POINTER
+%FORMAT(10I8)
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+%FORMAT(5E16.8)
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+ 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 79c856227ff1 test-data/solv_ions.gro
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/solv_ions.gro Tue Nov 30 10:00:44 2021 +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
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+12178SOL HW238107 7.138 6.687 6.614
+12179SOL OW38108 6.501 5.675 6.988
+12179SOL HW138109 6.526 5.655 6.893
+12179SOL HW238110 6.573 5.731 7.030
+12180SOL OW38111 6.291 6.636 5.954
+12180SOL HW138112 6.277 6.643 6.053
+12180SOL HW238113 6.375 6.585 5.936
+12181SOL OW38114 5.996 6.399 6.837
+12181SOL HW138115 6.082 6.411 6.887
+12181SOL HW238116 5.954 6.312 6.864
+12182SOL OW38117 6.860 5.972 6.848
+12182SOL HW138118 6.881 6.046 6.912
+12182SOL HW238119 6.771 5.989 6.805
+12183SOL OW38120 5.650 7.150 6.917
+12183SOL HW138121 5.604 7.232 6.883
+12183SOL HW238122 5.748 7.169 6.926
+12184SOL OW38123 5.953 6.686 6.087
+12184SOL HW138124 5.946 6.769 6.031
+12184SOL HW238125 5.957 6.606 6.027
+12185SOL OW38126 6.152 6.123 6.451
+12185SOL HW138127 6.164 6.189 6.377
+12185SOL HW238128 6.198 6.157 6.534
+12186SOL OW38129 6.838 6.934 5.974
+12186SOL HW138130 6.888 7.011 6.014
+12186SOL HW238131 6.743 6.936 6.006
+12187SOL OW38132 6.858 7.031 6.728
+12187SOL HW138133 6.905 7.044 6.815
+12187SOL HW238134 6.792 6.957 6.737
+12188SOL OW38135 7.168 6.225 6.058
+12188SOL HW138136 7.137 6.286 6.131
+12188SOL HW238137 7.218 6.277 5.989
+12189SOL OW38138 5.940 7.096 6.915
+12189SOL HW138139 5.919 7.052 6.828
+12189SOL HW238140 6.037 7.122 6.918
+12190SOL OW38141 5.988 6.337 7.184
+12190SOL HW138142 6.056 6.392 7.137
+12190SOL HW238143 6.028 6.249 7.211
+12191SOL OW38144 7.173 6.365 7.256
+12191SOL HW138145 7.081 6.403 7.251
+12191SOL HW238146 7.233 6.412 7.191
+12192SOL OW38147 6.159 6.456 6.615
+12192SOL HW138148 6.203 6.545 6.606
+12192SOL HW238149 6.096 6.456 6.692
+12193SOL OW38150 6.946 6.448 6.631
+12193SOL HW138151 6.871 6.448 6.565
+12193SOL HW238152 6.983 6.356 6.640
+12194SOL OW38153 6.795 6.111 5.861
+12194SOL HW138154 6.808 6.027 5.915
+12194SOL HW238155 6.766 6.185 5.921
+12195SOL OW38156 5.893 5.799 6.817
+12195SOL HW138157 5.870 5.836 6.907
+12195SOL HW238158 5.863 5.704 6.811
+12196SOL OW38159 5.623 6.896 6.868
+12196SOL HW138160 5.676 6.847 6.936
+12196SOL HW238161 5.645 6.994 6.873
+12197SOL OW38162 6.318 6.220 6.650
+12197SOL HW138163 6.377 6.194 6.574
+12197SOL HW238164 6.290 6.316 6.639
+12198SOL OW38165 5.893 5.649 6.204
+12198SOL HW138166 5.882 5.743 6.237
+12198SOL HW238167 5.888 5.586 6.281
+12199SOL OW38168 7.208 5.953 5.960
+12199SOL HW138169 7.210 5.877 6.024
+12199SOL HW238170 7.160 6.030 6.000
+12200SOL OW38171 6.609 6.352 6.552
+12200SOL HW138172 6.624 6.373 6.648
+12200SOL HW238173 6.579 6.257 6.543
+12201SOL OW38174 7.126 5.860 5.711
+12201SOL HW138175 7.065 5.785 5.734
+12201SOL HW238176 7.148 5.912 5.794
+12202SOL OW38177 6.889 6.424 5.628
+12202SOL HW138178 6.923 6.331 5.643
+12202SOL HW238179 6.907 6.451 5.533
+12203SOL OW38180 6.654 6.919 6.435
+12203SOL HW138181 6.661 6.835 6.380
+12203SOL HW238182 6.716 6.988 6.399
+12204SOL OW38183 5.905 6.396 6.535
+12204SOL HW138184 5.998 6.432 6.540
+12204SOL HW238185 5.899 6.311 6.587
+12205SOL OW38186 5.925 6.095 6.592
+12205SOL HW138187 5.873 6.012 6.575
+12205SOL HW238188 6.002 6.100 6.528
+12206SOL OW38189 6.746 5.793 7.063
+12206SOL HW138190 6.746 5.857 7.140
+12206SOL HW238191 6.774 5.841 6.980
+12207SOL OW38192 5.594 6.912 5.786
+12207SOL HW138193 5.501 6.933 5.755
+12207SOL HW238194 5.604 6.813 5.799
+12208SOL OW38195 6.090 7.154 6.496
+12208SOL HW138196 6.156 7.228 6.505
+12208SOL HW238197 6.134 7.075 6.454
+12209SOL OW38198 6.588 6.382 6.824
+12209SOL HW138199 6.629 6.350 6.910
+12209SOL HW238200 6.492 6.355 6.821
+12210SOL OW38201 5.626 6.130 6.700
+12210SOL HW138202 5.711 6.097 6.659
+12210SOL HW238203 5.639 6.145 6.798
+12211SOL OW38204 6.401 6.158 5.911
+12211SOL HW138205 6.408 6.069 5.865
+12211SOL HW238206 6.307 6.192 5.903
+12212SOL OW38207 5.838 7.150 7.330
+12212SOL HW138208 5.808 7.207 7.406
+12212SOL HW238209 5.831 7.053 7.356
+12213SOL OW38210 6.257 6.050 6.855
+12213SOL HW138211 6.223 5.961 6.825
+12213SOL HW238212 6.283 6.104 6.775
+12214SOL OW38213 6.059 6.086 5.777
+12214SOL HW138214 6.120 6.166 5.781
+12214SOL HW238215 5.964 6.117 5.784
+12215SOL OW38216 5.745 6.723 7.052
+12215SOL HW138217 5.767 6.662 7.128
+12215SOL HW238218 5.755 6.674 6.966
+12216SOL OW38219 6.933 6.645 6.820
+12216SOL HW138220 6.957 6.582 6.746
+12216SOL HW238221 6.843 6.685 6.802
+12217SOL OW38222 6.888 6.441 5.895
+12217SOL HW138223 6.802 6.410 5.937
+12217SOL HW238224 6.884 6.427 5.796
+12218SOL OW38225 7.345 7.333 6.740
+12218SOL HW138226 7.406 7.363 6.667
+12218SOL HW238227 7.307 7.244 6.718
+12219SOL OW38228 6.838 7.317 6.714
+12219SOL HW138229 6.922 7.322 6.660
+12219SOL HW238230 6.815 7.221 6.732
+12220SOL OW38231 5.669 6.844 6.608
+12220SOL HW138232 5.664 6.843 6.708
+12220SOL HW238233 5.586 6.803 6.570
+12221SOL OW38234 6.974 7.159 6.063
+12221SOL HW138235 7.041 7.171 5.989
+12221SOL HW238236 6.934 7.248 6.086
+12222SOL OW38237 6.866 6.513 6.258
+12222SOL HW138238 6.926 6.432 6.260
+12222SOL HW238239 6.906 6.582 6.198
+12223SOL OW38240 6.416 6.859 7.008
+12223SOL HW138241 6.411 6.892 7.103
+12223SOL HW238242 6.330 6.878 6.962
+12224SOL OW38243 6.258 7.202 5.740
+12224SOL HW138244 6.267 7.212 5.641
+12224SOL HW238245 6.218 7.113 5.761
+12225SOL OW38246 5.849 5.912 6.306
+12225SOL HW138247 5.770 5.963 6.272
+12225SOL HW238248 5.840 5.897 6.404
+12226SOL OW38249 6.780 7.198 5.617
+12226SOL HW138250 6.786 7.105 5.654
+12226SOL HW238251 6.721 7.198 5.537
+12227SOL OW38252 6.408 6.588 6.958
+12227SOL HW138253 6.448 6.587 6.866
+12227SOL HW238254 6.418 6.680 6.998
+12228SOL OW38255 6.502 6.496 5.877
+12228SOL HW138256 6.565 6.534 5.809
+12228SOL HW238257 6.542 6.413 5.916
+12229SOL OW38258 5.958 6.874 7.076
+12229SOL HW138259 5.945 6.967 7.042
+12229SOL HW238260 5.874 6.822 7.063
+12230SOL OW38261 6.625 6.684 6.282
+12230SOL HW138262 6.555 6.637 6.336
+12230SOL HW238263 6.684 6.616 6.239
+12231SOL OW38264 6.600 5.822 6.557
+12231SOL HW138265 6.592 5.786 6.464
+12231SOL HW238266 6.598 5.746 6.622
+12232SOL OW38267 6.176 7.073 6.077
+12232SOL HW138268 6.218 7.015 6.007
+12232SOL HW238269 6.132 7.152 6.033
+12233SOL OW38270 5.841 6.934 5.876
+12233SOL HW138271 5.745 6.935 5.849
+12233SOL HW238272 5.853 6.987 5.960
+12234SOL OW38273 5.691 6.599 7.312
+12234SOL HW138274 5.614 6.566 7.366
+12234SOL HW238275 5.776 6.569 7.354
+12235SOL OW38276 6.258 5.789 7.075
+12235SOL HW138277 6.348 5.773 7.035
+12235SOL HW238278 6.266 5.794 7.174
+12236SOL OW38279 5.661 5.931 5.619
+12236SOL HW138280 5.569 5.903 5.590
+12236SOL HW238281 5.692 6.008 5.563
+12237SOL OW38282 7.026 6.442 6.984
+12237SOL HW138283 6.969 6.494 6.921
+12237SOL HW238284 7.122 6.454 6.960
+12238SOL OW38285 5.658 5.752 5.904
+12238SOL HW138286 5.641 5.835 5.850
+12238SOL HW238287 5.748 5.715 5.882
+12239SOL OW38288 6.769 6.921 5.705
+12239SOL HW138289 6.670 6.910 5.707
+12239SOL HW238290 6.803 6.936 5.798
+12240SOL OW38291 6.199 6.428 7.017
+12240SOL HW138292 6.255 6.509 7.000
+12240SOL HW238293 6.258 6.348 7.020
+12241SOL OW38294 7.079 7.353 6.545
+12241SOL HW138295 7.112 7.417 6.476
+12241SOL HW238296 7.145 7.347 6.620
+12242SOL OW38297 6.302 6.151 7.294
+12242SOL HW138298 6.321 6.216 7.368
+12242SOL HW238299 6.362 6.071 7.303
+12243SOL OW38300 5.976 7.327 7.146
+12243SOL HW138301 5.885 7.368 7.144
+12243SOL HW238302 5.969 7.233 7.178
+12244SOL OW38303 7.260 6.469 6.840
+12244SOL HW138304 7.233 6.380 6.803
+12244SOL HW238305 7.261 6.537 6.767
+12245SOL OW38306 6.811 5.911 6.035
+12245SOL HW138307 6.876 5.837 6.024
+12245SOL HW238308 6.831 5.961 6.119
+12246SOL OW38309 6.180 6.331 6.238
+12246SOL HW138310 6.230 6.416 6.219
+12246SOL HW238311 6.092 6.333 6.190
+12247SOL OW38312 7.316 6.520 7.103
+12247SOL HW138313 7.354 6.611 7.118
+12247SOL HW238314 7.308 6.503 7.004
+12248SOL OW38315 6.445 6.960 5.602
+12248SOL HW138316 6.399 6.975 5.690
+12248SOL HW238317 6.489 7.045 5.572
+12249SOL OW38318 6.445 6.542 6.447
+12249SOL HW138319 6.499 6.473 6.495
+12249SOL HW238320 6.413 6.611 6.513
+12250SOL OW38321 6.669 6.570 5.673
+12250SOL HW138322 6.646 6.623 5.591
+12250SOL HW238323 6.750 6.514 5.654
+12251SOL OW38324 7.447 7.155 6.437
+12251SOL HW138325 7.376 7.143 6.367
+12251SOL HW238326 7.448 7.076 6.497
+12252SOL OW38327 5.665 6.826 6.239
+12252SOL HW138328 5.664 6.779 6.327
+12252SOL HW238329 5.747 6.798 6.188
+12253SOL OW38330 6.258 6.977 7.210
+12253SOL HW138331 6.180 6.927 7.248
+12253SOL HW238332 6.255 7.072 7.241
+12254SOL OW38333 7.410 5.778 6.813
+12254SOL HW138334 7.406 5.688 6.857
+12254SOL HW238335 7.413 5.767 6.714
+12255SOL OW38336 6.014 6.010 6.106
+12255SOL HW138337 6.044 5.938 6.044
+12255SOL HW238338 5.975 5.970 6.189
+12256SOL OW38339 5.903 6.133 6.866
+12256SOL HW138340 5.941 6.074 6.938
+12256SOL HW238341 5.943 6.107 6.778
+12257SOL OW38342 6.398 7.172 6.273
+12257SOL HW138343 6.430 7.182 6.179
+12257SOL HW238344 6.319 7.110 6.275
+12258SOL OW38345 7.010 5.800 6.698
+12258SOL HW138346 7.062 5.735 6.753
+12258SOL HW238347 6.961 5.863 6.759
+12259SOL OW38348 6.587 5.620 6.740
+12259SOL HW138349 6.524 5.548 6.709
+12259SOL HW238350 6.680 5.584 6.740
+12260SOL OW38351 6.356 6.916 5.887
+12260SOL HW138352 6.310 6.829 5.904
+12260SOL HW238353 6.447 6.913 5.928
+12261SOL OW38354 6.204 7.153 6.870
+12261SOL HW138355 6.199 7.235 6.927
+12261SOL HW238356 6.293 7.150 6.825
+12262SOL OW38357 6.938 5.638 5.754
+12262SOL HW138358 6.973 5.597 5.670
+12262SOL HW238359 6.848 5.600 5.774
+12263SOL OW38360 6.886 6.039 6.277
+12263SOL HW138361 6.827 6.119 6.281
+12263SOL HW238362 6.901 6.004 6.370
+12264SOL OW38363 7.179 5.807 6.468
+12264SOL HW138364 7.095 5.806 6.522
+12264SOL HW238365 7.181 5.890 6.412
+12265SOL OW38366 5.625 6.663 5.886
+12265SOL HW138367 5.724 6.652 5.877
+12265SOL HW238368 5.585 6.577 5.918
+12266CL CL38369 1.638 2.961 6.665
+12267CL CL38370 1.014 5.822 2.833
+12268CL CL38371 4.539 0.572 5.911
+12269CL CL38372 4.031 3.787 0.618
+12270CL CL38373 4.492 4.868 4.747
+12271CL CL38374 5.835 5.509 4.965
+12272CL CL38375 6.974 7.159 0.477
+12273CL CL38376 7.044 6.321 2.590
+ 7.33925 7.33925 7.33925
diff -r 000000000000 -r 79c856227ff1 test-data/topol_solv.top
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/topol_solv.top Tue Nov 30 10:00:44 2021 +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
+
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+ 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
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+ 1831 1835 1833 1834 1 improper_Z_N_X_Y
+ 1835 1857 1855 1856 1 improper_O_C_X_Y
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+ 1840 1844 1841 1842 1 improper_Z_CA_X_Y
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+ 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