NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622369 |
5ykq   |
36126 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ykq
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 125
_Distance_constraint_stats_list.Viol_count 894
_Distance_constraint_stats_list.Viol_total 1313.323
_Distance_constraint_stats_list.Viol_max 0.203
_Distance_constraint_stats_list.Viol_rms 0.0463
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0263
_Distance_constraint_stats_list.Viol_average_violations_only 0.0735
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 CYS 2.173 0.201 18 0 "[ . 1 . 2]"
1 2 PHE 2.798 0.201 18 0 "[ . 1 . 2]"
1 3 LEU 0.625 0.183 17 0 "[ . 1 . 2]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LYS 7.718 0.203 14 0 "[ . 1 . 2]"
1 6 LEU 2.175 0.132 14 0 "[ . 1 . 2]"
1 7 PHE 13.884 0.199 3 0 "[ . 1 . 2]"
1 8 ALA 9.784 0.203 14 0 "[ . 1 . 2]"
1 9 LYS 10.878 0.141 3 0 "[ . 1 . 2]"
1 10 ILE 14.957 0.199 3 0 "[ . 1 . 2]"
1 11 THR 8.710 0.145 12 0 "[ . 1 . 2]"
1 12 LYS 6.678 0.191 13 0 "[ . 1 . 2]"
1 13 LYS 7.834 0.191 13 0 "[ . 1 . 2]"
1 14 ASN 3.709 0.086 13 0 "[ . 1 . 2]"
1 15 MET 8.414 0.143 17 0 "[ . 1 . 2]"
1 16 ALA 5.951 0.143 17 0 "[ . 1 . 2]"
1 17 HIS 2.842 0.120 19 0 "[ . 1 . 2]"
1 18 ILE 8.549 0.120 19 0 "[ . 1 . 2]"
1 19 ARG 4.182 0.096 4 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 CYS QB 1 2 PHE HA . . 3.600 3.709 3.611 3.801 0.201 18 0 "[ . 1 . 2]" 1
2 1 2 PHE HA 1 3 LEU H . . 3.000 2.493 2.147 3.140 0.140 1 0 "[ . 1 . 2]" 1
3 1 2 PHE QB 1 3 LEU H . . 3.500 2.850 1.938 3.683 0.183 17 0 "[ . 1 . 2]" 1
4 1 2 PHE QB 1 3 LEU MD1 . . 4.500 3.651 2.688 4.464 . 0 0 "[ . 1 . 2]" 1
5 1 3 LEU H 1 3 LEU QB . . 3.500 2.837 2.131 3.353 . 0 0 "[ . 1 . 2]" 1
6 1 3 LEU H 1 3 LEU QD . . 3.800 2.981 2.026 3.793 . 0 0 "[ . 1 . 2]" 1
7 1 3 LEU HA 1 4 PRO QD . . 3.500 2.103 2.030 2.156 . 0 0 "[ . 1 . 2]" 1
8 1 5 LYS H 1 5 LYS QB . . 3.500 3.106 3.046 3.123 . 0 0 "[ . 1 . 2]" 1
9 1 5 LYS H 1 5 LYS QD . . 3.700 3.731 2.405 3.822 0.122 10 0 "[ . 1 . 2]" 1
10 1 5 LYS H 1 5 LYS QG . . 3.500 1.869 1.864 1.947 . 0 0 "[ . 1 . 2]" 1
11 1 5 LYS H 1 6 LEU H . . 3.500 2.740 2.536 2.931 . 0 0 "[ . 1 . 2]" 1
12 1 5 LYS HA 1 6 LEU H . . 2.900 2.845 2.795 2.934 0.034 14 0 "[ . 1 . 2]" 1
13 1 5 LYS HA 1 7 PHE H . . 4.200 3.341 3.286 3.401 . 0 0 "[ . 1 . 2]" 1
14 1 5 LYS HA 1 8 ALA H . . 3.500 2.623 2.556 2.664 . 0 0 "[ . 1 . 2]" 1
15 1 5 LYS HA 1 9 LYS H . . 3.800 3.889 3.879 3.914 0.114 10 0 "[ . 1 . 2]" 1
16 1 5 LYS QB 1 6 LEU H . . 3.900 3.978 3.972 3.997 0.097 8 0 "[ . 1 . 2]" 1
17 1 5 LYS QB 1 8 ALA H . . 3.500 3.144 3.044 3.206 . 0 0 "[ . 1 . 2]" 1
18 1 5 LYS HB2 1 8 ALA H . . 3.800 3.319 3.170 3.418 . 0 0 "[ . 1 . 2]" 1
19 1 5 LYS HB3 1 8 ALA H . . 3.800 3.900 3.878 4.003 0.203 14 0 "[ . 1 . 2]" 1
20 1 5 LYS QD 1 9 LYS H . . 4.200 3.994 3.593 4.201 0.001 10 0 "[ . 1 . 2]" 1
21 1 5 LYS QG 1 6 LEU H . . 4.000 3.934 3.865 4.132 0.132 14 0 "[ . 1 . 2]" 1
22 1 5 LYS QG 1 9 LYS H . . 4.500 4.416 4.012 4.523 0.023 3 0 "[ . 1 . 2]" 1
23 1 6 LEU H 1 6 LEU HB2 . . 3.500 2.538 2.063 3.571 0.071 19 0 "[ . 1 . 2]" 1
24 1 6 LEU H 1 6 LEU HB3 . . 3.500 3.194 2.249 3.572 0.072 1 0 "[ . 1 . 2]" 1
25 1 6 LEU H 1 6 LEU MD1 . . 4.200 3.643 2.403 4.037 . 0 0 "[ . 1 . 2]" 1
26 1 6 LEU H 1 6 LEU HG . . 4.000 3.267 1.956 3.993 . 0 0 "[ . 1 . 2]" 1
27 1 7 PHE H 1 7 PHE HB2 . . 3.500 2.710 2.700 2.739 . 0 0 "[ . 1 . 2]" 1
28 1 7 PHE H 1 8 ALA H . . 3.500 1.856 1.844 1.863 . 0 0 "[ . 1 . 2]" 1
29 1 7 PHE HA 1 8 ALA H . . 3.200 3.341 3.330 3.352 0.152 12 0 "[ . 1 . 2]" 1
30 1 7 PHE HA 1 10 ILE H . . 4.000 3.082 3.074 3.101 . 0 0 "[ . 1 . 2]" 1
31 1 7 PHE HA 1 11 THR H . . 4.000 3.989 3.975 4.010 0.010 14 0 "[ . 1 . 2]" 1
32 1 7 PHE HB2 1 8 ALA H . . 3.800 3.968 3.954 3.991 0.191 14 0 "[ . 1 . 2]" 1
33 1 7 PHE HB3 1 8 ALA H . . 3.500 3.440 3.404 3.475 . 0 0 "[ . 1 . 2]" 1
34 1 7 PHE HD1 1 10 ILE MD . . 4.200 3.540 3.415 3.664 . 0 0 "[ . 1 . 2]" 1
35 1 7 PHE HD1 1 10 ILE HG12 . . 4.500 4.257 4.220 4.297 . 0 0 "[ . 1 . 2]" 1
36 1 7 PHE HD1 1 10 ILE HG13 . . 4.500 3.880 3.854 3.909 . 0 0 "[ . 1 . 2]" 1
37 1 7 PHE HD1 1 10 ILE MG . . 5.200 5.383 5.378 5.399 0.199 3 0 "[ . 1 . 2]" 1
38 1 7 PHE HD1 1 11 THR MG . . 4.000 2.095 2.067 2.147 . 0 0 "[ . 1 . 2]" 1
39 1 7 PHE HD2 1 10 ILE MD . . 4.200 3.635 3.608 3.650 . 0 0 "[ . 1 . 2]" 1
40 1 7 PHE HD2 1 10 ILE HG12 . . 4.000 2.699 2.693 2.703 . 0 0 "[ . 1 . 2]" 1
41 1 7 PHE HD2 1 10 ILE HG13 . . 4.000 4.099 4.093 4.104 0.104 1 0 "[ . 1 . 2]" 1
42 1 7 PHE HD2 1 10 ILE MG . . 4.000 3.525 3.517 3.543 . 0 0 "[ . 1 . 2]" 1
43 1 7 PHE HD2 1 11 THR MG . . 4.500 4.603 4.587 4.617 0.117 1 0 "[ . 1 . 2]" 1
44 1 8 ALA H 1 8 ALA MB . . 3.500 2.100 2.080 2.129 . 0 0 "[ . 1 . 2]" 1
45 1 8 ALA H 1 9 LYS H . . 2.800 2.500 2.487 2.524 . 0 0 "[ . 1 . 2]" 1
46 1 8 ALA HA 1 9 LYS H . . 3.400 3.480 3.477 3.486 0.086 8 0 "[ . 1 . 2]" 1
47 1 8 ALA MB 1 9 LYS H . . 3.500 2.871 2.845 2.884 . 0 0 "[ . 1 . 2]" 1
48 1 9 LYS H 1 9 LYS HB2 . . 3.500 3.630 3.620 3.641 0.141 3 0 "[ . 1 . 2]" 1
49 1 9 LYS H 1 9 LYS HB3 . . 3.500 2.807 2.744 2.851 . 0 0 "[ . 1 . 2]" 1
50 1 9 LYS H 1 9 LYS QD . . 4.000 3.942 3.125 4.048 0.048 1 0 "[ . 1 . 2]" 1
51 1 9 LYS H 1 9 LYS HG2 . . 3.500 2.657 1.982 2.711 . 0 0 "[ . 1 . 2]" 1
52 1 9 LYS H 1 9 LYS HG3 . . 3.500 2.242 2.135 3.530 0.030 3 0 "[ . 1 . 2]" 1
53 1 9 LYS H 1 10 ILE H . . 2.800 2.285 2.273 2.314 . 0 0 "[ . 1 . 2]" 1
54 1 9 LYS HA 1 10 ILE H . . 3.400 3.503 3.499 3.527 0.127 3 0 "[ . 1 . 2]" 1
55 1 9 LYS HB2 1 10 ILE H . . 3.800 3.803 3.745 3.813 0.013 8 0 "[ . 1 . 2]" 1
56 1 9 LYS HB3 1 10 ILE H . . 4.000 4.032 3.921 4.058 0.058 14 0 "[ . 1 . 2]" 1
57 1 9 LYS QD 1 10 ILE H . . 3.800 3.435 3.339 3.859 0.059 3 0 "[ . 1 . 2]" 1
58 1 9 LYS HG2 1 10 ILE H . . 3.500 3.499 1.971 3.584 0.084 15 0 "[ . 1 . 2]" 1
59 1 9 LYS HG3 1 10 ILE H . . 3.500 1.960 1.899 2.830 . 0 0 "[ . 1 . 2]" 1
60 1 10 ILE H 1 10 ILE HB . . 3.500 3.605 3.591 3.607 0.107 2 0 "[ . 1 . 2]" 1
61 1 10 ILE H 1 10 ILE MD . . 4.000 3.980 3.972 3.994 . 0 0 "[ . 1 . 2]" 1
62 1 10 ILE H 1 10 ILE HG12 . . 4.000 3.453 3.443 3.465 . 0 0 "[ . 1 . 2]" 1
63 1 10 ILE H 1 10 ILE HG13 . . 4.000 2.574 2.563 2.600 . 0 0 "[ . 1 . 2]" 1
64 1 10 ILE H 1 10 ILE MG . . 4.500 2.079 2.044 2.086 . 0 0 "[ . 1 . 2]" 1
65 1 10 ILE H 1 11 THR H . . 3.000 2.485 2.473 2.570 . 0 0 "[ . 1 . 2]" 1
66 1 10 ILE HA 1 11 THR H . . 3.500 3.470 3.468 3.472 . 0 0 "[ . 1 . 2]" 1
67 1 10 ILE HB 1 11 THR H . . 4.000 4.133 4.119 4.145 0.145 12 0 "[ . 1 . 2]" 1
68 1 10 ILE MD 1 11 THR H . . 4.500 3.143 3.126 3.181 . 0 0 "[ . 1 . 2]" 1
69 1 10 ILE HG12 1 11 THR H . . 4.000 3.820 3.813 3.826 . 0 0 "[ . 1 . 2]" 1
70 1 10 ILE HG13 1 11 THR H . . 4.000 2.086 2.077 2.095 . 0 0 "[ . 1 . 2]" 1
71 1 10 ILE MG 1 11 THR H . . 4.500 3.702 3.687 3.722 . 0 0 "[ . 1 . 2]" 1
72 1 11 THR H 1 11 THR HB . . 3.500 3.617 3.612 3.619 0.119 7 0 "[ . 1 . 2]" 1
73 1 11 THR H 1 11 THR MG . . 3.800 2.606 2.593 2.628 . 0 0 "[ . 1 . 2]" 1
74 1 11 THR HA 1 12 LYS H . . 2.800 2.141 2.140 2.142 . 0 0 "[ . 1 . 2]" 1
75 1 11 THR HB 1 12 LYS H . . 3.500 3.425 3.417 3.436 . 0 0 "[ . 1 . 2]" 1
76 1 11 THR MG 1 12 LYS H . . 3.800 3.882 3.872 3.889 0.089 1 0 "[ . 1 . 2]" 1
77 1 12 LYS H 1 12 LYS QB . . 3.500 3.051 2.989 3.075 . 0 0 "[ . 1 . 2]" 1
78 1 12 LYS H 1 12 LYS QD . . 4.000 2.493 1.930 3.653 . 0 0 "[ . 1 . 2]" 1
79 1 12 LYS H 1 12 LYS QG . . 3.800 2.079 1.923 2.320 . 0 0 "[ . 1 . 2]" 1
80 1 12 LYS H 1 13 LYS H . . 2.800 2.273 2.246 2.319 . 0 0 "[ . 1 . 2]" 1
81 1 12 LYS HA 1 13 LYS H . . 3.000 3.075 3.045 3.094 0.094 7 0 "[ . 1 . 2]" 1
82 1 12 LYS QB 1 13 LYS H . . 3.800 3.963 3.949 3.991 0.191 13 0 "[ . 1 . 2]" 1
83 1 12 LYS QD 1 13 LYS H . . 4.000 3.651 3.091 4.019 0.019 16 0 "[ . 1 . 2]" 1
84 1 12 LYS QG 1 13 LYS H . . 3.800 3.598 3.391 3.815 0.015 17 0 "[ . 1 . 2]" 1
85 1 13 LYS H 1 13 LYS QB . . 3.500 3.027 2.916 3.131 . 0 0 "[ . 1 . 2]" 1
86 1 13 LYS H 1 13 LYS QD . . 4.000 3.766 1.909 4.009 0.009 15 0 "[ . 1 . 2]" 1
87 1 13 LYS H 1 13 LYS QG . . 3.800 1.998 1.895 2.545 . 0 0 "[ . 1 . 2]" 1
88 1 13 LYS H 1 14 ASN H . . 2.800 2.650 2.564 2.712 . 0 0 "[ . 1 . 2]" 1
89 1 13 LYS HA 1 14 ASN H . . 3.500 3.556 3.546 3.564 0.064 3 0 "[ . 1 . 2]" 1
90 1 13 LYS HB2 1 14 ASN H . . 3.500 2.149 1.975 2.330 . 0 0 "[ . 1 . 2]" 1
91 1 13 LYS HB3 1 14 ASN H . . 3.500 3.559 3.525 3.586 0.086 13 0 "[ . 1 . 2]" 1
92 1 13 LYS QD 1 14 ASN H . . 4.000 3.440 2.023 4.016 0.016 7 0 "[ . 1 . 2]" 1
93 1 13 LYS HG2 1 14 ASN H . . 4.000 3.687 1.938 4.078 0.078 16 0 "[ . 1 . 2]" 1
94 1 13 LYS HG3 1 14 ASN H . . 4.000 2.533 1.938 3.922 . 0 0 "[ . 1 . 2]" 1
95 1 14 ASN H 1 14 ASN HB2 . . 3.500 2.077 2.070 2.103 . 0 0 "[ . 1 . 2]" 1
96 1 14 ASN H 1 14 ASN HB3 . . 3.500 3.334 3.284 3.406 . 0 0 "[ . 1 . 2]" 1
97 1 14 ASN H 1 15 MET H . . 2.800 2.697 2.620 2.769 . 0 0 "[ . 1 . 2]" 1
98 1 14 ASN HA 1 15 MET H . . 3.400 3.446 3.415 3.481 0.081 9 0 "[ . 1 . 2]" 1
99 1 14 ASN HB2 1 15 MET H . . 3.500 3.423 3.273 3.502 0.002 15 0 "[ . 1 . 2]" 1
100 1 14 ASN HB3 1 15 MET H . . 3.500 3.391 3.191 3.501 0.001 2 0 "[ . 1 . 2]" 1
101 1 15 MET H 1 16 ALA H . . 2.800 2.803 2.365 2.832 0.032 10 0 "[ . 1 . 2]" 1
102 1 15 MET HA 1 16 ALA H . . 3.500 3.566 3.565 3.567 0.067 19 0 "[ . 1 . 2]" 1
103 1 15 MET HA 1 17 HIS H . . 4.200 3.713 3.707 3.803 . 0 0 "[ . 1 . 2]" 1
104 1 15 MET HB2 1 16 ALA H . . 3.500 3.639 3.605 3.643 0.143 17 0 "[ . 1 . 2]" 1
105 1 15 MET HB2 1 18 ILE MD . . 4.500 4.536 4.532 4.589 0.089 19 0 "[ . 1 . 2]" 1
106 1 15 MET HB3 1 16 ALA H . . 3.500 2.299 2.267 2.302 . 0 0 "[ . 1 . 2]" 1
107 1 15 MET HB3 1 18 ILE MG . . 4.500 4.509 4.502 4.615 0.115 19 0 "[ . 1 . 2]" 1
108 1 15 MET HG2 1 16 ALA H . . 4.000 4.020 4.017 4.037 0.037 19 0 "[ . 1 . 2]" 1
109 1 15 MET HG2 1 18 ILE MD . . 4.000 3.988 3.120 4.035 0.035 1 0 "[ . 1 . 2]" 1
110 1 15 MET HG3 1 16 ALA H . . 4.000 4.048 4.039 4.054 0.054 2 0 "[ . 1 . 2]" 1
111 1 15 MET HG3 1 18 ILE MG . . 4.000 3.427 2.708 3.465 . 0 0 "[ . 1 . 2]" 1
112 1 16 ALA H 1 17 HIS H . . 2.800 2.609 2.598 2.786 . 0 0 "[ . 1 . 2]" 1
113 1 16 ALA HA 1 17 HIS H . . 3.450 3.272 3.262 3.459 0.009 19 0 "[ . 1 . 2]" 1
114 1 16 ALA MB 1 17 HIS H . . 3.500 3.293 2.875 3.335 . 0 0 "[ . 1 . 2]" 1
115 1 17 HIS H 1 18 ILE H . . 2.800 2.088 2.056 2.671 . 0 0 "[ . 1 . 2]" 1
116 1 17 HIS HA 1 18 ILE H . . 3.300 3.408 3.407 3.420 0.120 19 0 "[ . 1 . 2]" 1
117 1 17 HIS HB2 1 18 ILE H . . 3.500 3.516 3.484 3.519 0.019 4 0 "[ . 1 . 2]" 1
118 1 17 HIS HB3 1 18 ILE H . . 3.500 3.516 3.483 3.518 0.018 7 0 "[ . 1 . 2]" 1
119 1 18 ILE H 1 19 ARG H . . 2.800 2.793 2.590 2.805 0.005 1 0 "[ . 1 . 2]" 1
120 1 18 ILE HA 1 19 ARG H . . 3.500 3.532 3.531 3.532 0.032 20 0 "[ . 1 . 2]" 1
121 1 18 ILE HB 1 19 ARG H . . 3.700 3.796 3.795 3.796 0.096 4 0 "[ . 1 . 2]" 1
122 1 18 ILE MD 1 19 ARG H . . 4.000 3.649 3.648 3.664 . 0 0 "[ . 1 . 2]" 1
123 1 18 ILE HG12 1 19 ARG H . . 3.500 1.995 1.990 2.072 . 0 0 "[ . 1 . 2]" 1
124 1 18 ILE HG13 1 19 ARG H . . 3.500 2.538 2.435 2.545 . 0 0 "[ . 1 . 2]" 1
125 1 18 ILE MG 1 19 ARG H . . 3.700 3.778 3.777 3.790 0.090 19 0 "[ . 1 . 2]" 1
stop_
save_
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