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 |
|
|
622159 |
5ykl   |
36125 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ykl
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 127
_Distance_constraint_stats_list.Viol_count 946
_Distance_constraint_stats_list.Viol_total 1375.880
_Distance_constraint_stats_list.Viol_max 0.231
_Distance_constraint_stats_list.Viol_rms 0.0469
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0271
_Distance_constraint_stats_list.Viol_average_violations_only 0.0727
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 8.044 0.204 18 0 "[ . 1 . 2]"
1 5 LEU 2.524 0.137 17 0 "[ . 1 . 2]"
1 6 PHE 13.901 0.199 1 0 "[ . 1 . 2]"
1 7 ALA 10.028 0.204 18 0 "[ . 1 . 2]"
1 8 LYS 10.937 0.141 1 0 "[ . 1 . 2]"
1 9 ILE 14.986 0.199 1 0 "[ . 1 . 2]"
1 10 THR 8.643 0.145 14 0 "[ . 1 . 2]"
1 11 LYS 6.679 0.191 16 0 "[ . 1 . 2]"
1 12 LYS 8.357 0.217 15 0 "[ . 1 . 2]"
1 13 ASN 3.665 0.088 9 0 "[ . 1 . 2]"
1 14 MET 8.294 0.142 17 0 "[ . 1 . 2]"
1 15 ALA 5.971 0.142 17 0 "[ . 1 . 2]"
1 16 HIS 2.834 0.121 2 0 "[ . 1 . 2]"
1 17 ILE 8.555 0.122 19 0 "[ . 1 . 2]"
1 18 ARG 9.112 0.222 19 0 "[ . 1 . 2]"
1 19 CYS 5.141 0.231 20 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 PHE QB 1 2 LEU H . . 3.500 2.582 2.144 3.394 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU H 1 2 LEU QB . . 3.500 2.631 2.053 3.388 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU H 1 2 LEU QD . . 3.800 2.878 2.013 3.598 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU HA 1 3 PRO QD . . 3.500 2.104 2.033 2.156 . 0 0 "[ . 1 . 2]" 1
5 1 4 LYS H 1 4 LYS QB . . 3.500 3.109 3.042 3.122 . 0 0 "[ . 1 . 2]" 1
6 1 4 LYS H 1 4 LYS QD . . 3.700 3.617 2.412 3.822 0.122 11 0 "[ . 1 . 2]" 1
7 1 4 LYS H 1 4 LYS QG . . 3.500 1.877 1.864 1.953 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS H 1 5 LEU H . . 3.500 2.708 2.532 2.931 . 0 0 "[ . 1 . 2]" 1
9 1 4 LYS HA 1 5 LEU H . . 2.900 2.858 2.794 2.937 0.037 17 0 "[ . 1 . 2]" 1
10 1 4 LYS HA 1 6 PHE H . . 4.200 3.330 3.280 3.400 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS HA 1 7 ALA H . . 3.500 2.612 2.555 2.662 . 0 0 "[ . 1 . 2]" 1
12 1 4 LYS HA 1 8 LYS H . . 3.800 3.889 3.874 3.922 0.122 14 0 "[ . 1 . 2]" 1
13 1 4 LYS QB 1 5 LEU H . . 3.900 3.978 3.971 3.997 0.097 14 0 "[ . 1 . 2]" 1
14 1 4 LYS QB 1 7 ALA H . . 3.500 3.146 3.036 3.206 . 0 0 "[ . 1 . 2]" 1
15 1 4 LYS HB2 1 7 ALA H . . 3.800 3.319 3.161 3.417 . 0 0 "[ . 1 . 2]" 1
16 1 4 LYS HB3 1 7 ALA H . . 3.800 3.910 3.878 4.004 0.204 18 0 "[ . 1 . 2]" 1
17 1 4 LYS QD 1 8 LYS H . . 4.200 3.941 3.519 4.203 0.003 14 0 "[ . 1 . 2]" 1
18 1 4 LYS QG 1 5 LEU H . . 4.000 3.948 3.842 4.137 0.137 17 0 "[ . 1 . 2]" 1
19 1 4 LYS QG 1 8 LYS H . . 4.500 4.442 4.006 4.531 0.031 17 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 5 LEU HB2 . . 3.500 2.639 2.062 3.571 0.071 15 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 5 LEU HB3 . . 3.500 3.033 2.246 3.573 0.073 17 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 5 LEU MD1 . . 4.200 3.785 2.576 4.082 . 0 0 "[ . 1 . 2]" 1
23 1 5 LEU H 1 5 LEU HG . . 4.000 3.324 1.963 3.995 . 0 0 "[ . 1 . 2]" 1
24 1 6 PHE H 1 6 PHE HB2 . . 3.500 2.714 2.696 2.739 . 0 0 "[ . 1 . 2]" 1
25 1 6 PHE H 1 7 ALA H . . 3.500 1.855 1.841 1.863 . 0 0 "[ . 1 . 2]" 1
26 1 6 PHE HA 1 7 ALA H . . 3.200 3.341 3.328 3.351 0.151 9 0 "[ . 1 . 2]" 1
27 1 6 PHE HA 1 9 ILE H . . 4.000 3.084 3.074 3.102 . 0 0 "[ . 1 . 2]" 1
28 1 6 PHE HA 1 10 THR H . . 4.000 3.992 3.963 4.009 0.009 16 0 "[ . 1 . 2]" 1
29 1 6 PHE HB2 1 7 ALA H . . 3.800 3.969 3.954 3.992 0.192 16 0 "[ . 1 . 2]" 1
30 1 6 PHE HB3 1 7 ALA H . . 3.500 3.436 3.404 3.484 . 0 0 "[ . 1 . 2]" 1
31 1 6 PHE HD1 1 9 ILE MD . . 4.200 3.552 3.379 3.658 . 0 0 "[ . 1 . 2]" 1
32 1 6 PHE HD1 1 9 ILE HG12 . . 4.500 4.263 4.205 4.297 . 0 0 "[ . 1 . 2]" 1
33 1 6 PHE HD1 1 9 ILE HG13 . . 4.500 3.886 3.842 3.912 . 0 0 "[ . 1 . 2]" 1
34 1 6 PHE HD1 1 9 ILE MG . . 5.200 5.383 5.377 5.399 0.199 1 0 "[ . 1 . 2]" 1
35 1 6 PHE HD1 1 10 THR MG . . 4.000 2.102 2.054 2.143 . 0 0 "[ . 1 . 2]" 1
36 1 6 PHE HD2 1 9 ILE MD . . 4.200 3.635 3.609 3.658 . 0 0 "[ . 1 . 2]" 1
37 1 6 PHE HD2 1 9 ILE HG12 . . 4.000 2.699 2.689 2.703 . 0 0 "[ . 1 . 2]" 1
38 1 6 PHE HD2 1 9 ILE HG13 . . 4.000 4.099 4.095 4.105 0.105 2 0 "[ . 1 . 2]" 1
39 1 6 PHE HD2 1 9 ILE MG . . 4.000 3.527 3.518 3.543 . 0 0 "[ . 1 . 2]" 1
40 1 6 PHE HD2 1 10 THR MG . . 4.500 4.600 4.588 4.622 0.122 2 0 "[ . 1 . 2]" 1
41 1 7 ALA H 1 7 ALA MB . . 3.500 2.104 2.080 2.130 . 0 0 "[ . 1 . 2]" 1
42 1 7 ALA H 1 8 LYS H . . 2.800 2.500 2.486 2.524 . 0 0 "[ . 1 . 2]" 1
43 1 7 ALA HA 1 8 LYS H . . 3.400 3.480 3.476 3.491 0.091 10 0 "[ . 1 . 2]" 1
44 1 7 ALA MB 1 8 LYS H . . 3.500 2.866 2.822 2.884 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS H 1 8 LYS HB2 . . 3.500 3.629 3.614 3.641 0.141 1 0 "[ . 1 . 2]" 1
46 1 8 LYS H 1 8 LYS HB3 . . 3.500 2.812 2.744 2.864 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS H 1 8 LYS QD . . 4.000 3.946 3.122 4.040 0.040 10 0 "[ . 1 . 2]" 1
48 1 8 LYS H 1 8 LYS HG2 . . 3.500 2.641 1.982 2.711 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 8 LYS HG3 . . 3.500 2.244 2.126 3.531 0.031 1 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 9 ILE H . . 2.800 2.287 2.272 2.315 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS HA 1 9 ILE H . . 3.400 3.503 3.498 3.527 0.127 1 0 "[ . 1 . 2]" 1
52 1 8 LYS HB2 1 9 ILE H . . 3.800 3.798 3.730 3.814 0.014 14 0 "[ . 1 . 2]" 1
53 1 8 LYS HB3 1 9 ILE H . . 4.000 4.035 3.922 4.059 0.059 17 0 "[ . 1 . 2]" 1
54 1 8 LYS QD 1 9 ILE H . . 3.800 3.469 3.335 3.859 0.059 1 0 "[ . 1 . 2]" 1
55 1 8 LYS HG2 1 9 ILE H . . 3.500 3.494 1.971 3.584 0.084 11 0 "[ . 1 . 2]" 1
56 1 8 LYS HG3 1 9 ILE H . . 3.500 1.962 1.893 2.832 . 0 0 "[ . 1 . 2]" 1
57 1 9 ILE H 1 9 ILE HB . . 3.500 3.605 3.592 3.607 0.107 5 0 "[ . 1 . 2]" 1
58 1 9 ILE H 1 9 ILE MD . . 4.000 3.981 3.973 3.994 . 0 0 "[ . 1 . 2]" 1
59 1 9 ILE H 1 9 ILE HG12 . . 4.000 3.455 3.437 3.465 . 0 0 "[ . 1 . 2]" 1
60 1 9 ILE H 1 9 ILE HG13 . . 4.000 2.577 2.564 2.599 . 0 0 "[ . 1 . 2]" 1
61 1 9 ILE H 1 9 ILE MG . . 4.500 2.077 2.044 2.085 . 0 0 "[ . 1 . 2]" 1
62 1 9 ILE H 1 10 THR H . . 3.000 2.486 2.470 2.569 . 0 0 "[ . 1 . 2]" 1
63 1 9 ILE HA 1 10 THR H . . 3.500 3.470 3.468 3.473 . 0 0 "[ . 1 . 2]" 1
64 1 9 ILE HB 1 10 THR H . . 4.000 4.134 4.120 4.145 0.145 14 0 "[ . 1 . 2]" 1
65 1 9 ILE MD 1 10 THR H . . 4.500 3.147 3.120 3.177 . 0 0 "[ . 1 . 2]" 1
66 1 9 ILE HG12 1 10 THR H . . 4.000 3.820 3.813 3.828 . 0 0 "[ . 1 . 2]" 1
67 1 9 ILE HG13 1 10 THR H . . 4.000 2.086 2.076 2.096 . 0 0 "[ . 1 . 2]" 1
68 1 9 ILE MG 1 10 THR H . . 4.500 3.701 3.687 3.722 . 0 0 "[ . 1 . 2]" 1
69 1 10 THR H 1 10 THR HB . . 3.500 3.617 3.613 3.619 0.119 1 0 "[ . 1 . 2]" 1
70 1 10 THR H 1 10 THR MG . . 3.800 2.608 2.588 2.626 . 0 0 "[ . 1 . 2]" 1
71 1 10 THR HA 1 11 LYS H . . 2.800 2.141 2.140 2.142 . 0 0 "[ . 1 . 2]" 1
72 1 10 THR HB 1 11 LYS H . . 3.500 3.424 3.417 3.436 . 0 0 "[ . 1 . 2]" 1
73 1 10 THR MG 1 11 LYS H . . 3.800 3.880 3.870 3.887 0.087 2 0 "[ . 1 . 2]" 1
74 1 11 LYS H 1 11 LYS QB . . 3.500 3.041 2.738 3.091 . 0 0 "[ . 1 . 2]" 1
75 1 11 LYS H 1 11 LYS QD . . 4.000 2.357 1.930 3.748 . 0 0 "[ . 1 . 2]" 1
76 1 11 LYS H 1 11 LYS QG . . 3.800 2.119 1.879 2.314 . 0 0 "[ . 1 . 2]" 1
77 1 11 LYS H 1 12 LYS H . . 2.800 2.287 2.245 2.632 . 0 0 "[ . 1 . 2]" 1
78 1 11 LYS HA 1 12 LYS H . . 3.000 3.078 3.039 3.095 0.095 20 0 "[ . 1 . 2]" 1
79 1 11 LYS QB 1 12 LYS H . . 3.800 3.961 3.951 3.991 0.191 16 0 "[ . 1 . 2]" 1
80 1 11 LYS QD 1 12 LYS H . . 4.000 3.748 3.148 4.019 0.019 17 0 "[ . 1 . 2]" 1
81 1 11 LYS QG 1 12 LYS H . . 3.800 3.551 3.386 3.827 0.027 12 0 "[ . 1 . 2]" 1
82 1 12 LYS H 1 12 LYS QB . . 3.500 2.968 2.258 3.130 . 0 0 "[ . 1 . 2]" 1
83 1 12 LYS H 1 12 LYS QD . . 4.000 3.742 2.423 4.165 0.165 15 0 "[ . 1 . 2]" 1
84 1 12 LYS H 1 12 LYS QG . . 3.800 2.085 1.870 4.017 0.217 15 0 "[ . 1 . 2]" 1
85 1 12 LYS H 1 13 ASN H . . 2.800 2.657 2.606 2.869 0.069 15 0 "[ . 1 . 2]" 1
86 1 12 LYS HA 1 13 ASN H . . 3.500 3.558 3.547 3.564 0.064 8 0 "[ . 1 . 2]" 1
87 1 12 LYS HB2 1 13 ASN H . . 3.500 2.199 1.988 3.552 0.052 15 0 "[ . 1 . 2]" 1
88 1 12 LYS HB3 1 13 ASN H . . 3.500 3.479 2.009 3.588 0.088 9 0 "[ . 1 . 2]" 1
89 1 12 LYS QD 1 13 ASN H . . 4.000 3.736 2.705 4.027 0.027 15 0 "[ . 1 . 2]" 1
90 1 12 LYS HG2 1 13 ASN H . . 4.000 3.577 1.919 4.031 0.031 8 0 "[ . 1 . 2]" 1
91 1 12 LYS HG3 1 13 ASN H . . 4.000 2.665 1.938 2.942 . 0 0 "[ . 1 . 2]" 1
92 1 13 ASN H 1 13 ASN HB2 . . 3.500 2.078 2.070 2.108 . 0 0 "[ . 1 . 2]" 1
93 1 13 ASN H 1 13 ASN HB3 . . 3.500 3.330 3.287 3.411 . 0 0 "[ . 1 . 2]" 1
94 1 13 ASN H 1 14 MET H . . 2.800 2.672 2.448 2.768 . 0 0 "[ . 1 . 2]" 1
95 1 13 ASN HA 1 14 MET H . . 3.400 3.440 3.415 3.480 0.080 3 0 "[ . 1 . 2]" 1
96 1 13 ASN HB2 1 14 MET H . . 3.500 3.437 3.256 3.501 0.001 5 0 "[ . 1 . 2]" 1
97 1 13 ASN HB3 1 14 MET H . . 3.500 3.416 3.239 3.501 0.001 18 0 "[ . 1 . 2]" 1
98 1 14 MET H 1 15 ALA H . . 2.800 2.818 2.644 2.832 0.032 19 0 "[ . 1 . 2]" 1
99 1 14 MET HA 1 15 ALA H . . 3.500 3.565 3.564 3.567 0.067 2 0 "[ . 1 . 2]" 1
100 1 14 MET HA 1 16 HIS H . . 4.200 3.714 3.706 3.803 . 0 0 "[ . 1 . 2]" 1
101 1 14 MET HB2 1 15 ALA H . . 3.500 3.638 3.608 3.642 0.142 17 0 "[ . 1 . 2]" 1
102 1 14 MET HB2 1 17 ILE MD . . 4.500 4.536 4.530 4.589 0.089 2 0 "[ . 1 . 2]" 1
103 1 14 MET HB3 1 15 ALA H . . 3.500 2.298 2.269 2.302 . 0 0 "[ . 1 . 2]" 1
104 1 14 MET HB3 1 17 ILE MG . . 4.500 4.509 4.502 4.615 0.115 2 0 "[ . 1 . 2]" 1
105 1 14 MET HG2 1 15 ALA H . . 4.000 4.020 4.017 4.035 0.035 2 0 "[ . 1 . 2]" 1
106 1 14 MET HG2 1 17 ILE MD . . 4.000 3.987 3.113 4.035 0.035 3 0 "[ . 1 . 2]" 1
107 1 14 MET HG3 1 15 ALA H . . 4.000 4.049 4.041 4.054 0.054 5 0 "[ . 1 . 2]" 1
108 1 14 MET HG3 1 17 ILE MG . . 4.000 3.427 2.703 3.469 . 0 0 "[ . 1 . 2]" 1
109 1 15 ALA H 1 16 HIS H . . 2.800 2.608 2.598 2.787 . 0 0 "[ . 1 . 2]" 1
110 1 15 ALA HA 1 16 HIS H . . 3.450 3.273 3.262 3.459 0.009 2 0 "[ . 1 . 2]" 1
111 1 15 ALA MB 1 16 HIS H . . 3.500 3.295 2.874 3.333 . 0 0 "[ . 1 . 2]" 1
112 1 16 HIS H 1 17 ILE H . . 2.800 2.089 2.056 2.671 . 0 0 "[ . 1 . 2]" 1
113 1 16 HIS HA 1 17 ILE H . . 3.300 3.408 3.407 3.421 0.121 2 0 "[ . 1 . 2]" 1
114 1 16 HIS HB2 1 17 ILE H . . 3.500 3.516 3.489 3.518 0.018 12 0 "[ . 1 . 2]" 1
115 1 16 HIS HB3 1 17 ILE H . . 3.500 3.515 3.476 3.518 0.018 12 0 "[ . 1 . 2]" 1
116 1 17 ILE H 1 18 ARG H . . 2.800 2.793 2.592 2.804 0.004 15 0 "[ . 1 . 2]" 1
117 1 17 ILE HA 1 18 ARG H . . 3.500 3.531 3.528 3.533 0.033 2 0 "[ . 1 . 2]" 1
118 1 17 ILE HB 1 18 ARG H . . 3.700 3.797 3.795 3.822 0.122 19 0 "[ . 1 . 2]" 1
119 1 17 ILE MD 1 18 ARG H . . 4.000 3.650 3.648 3.674 . 0 0 "[ . 1 . 2]" 1
120 1 17 ILE HG12 1 18 ARG H . . 3.500 1.995 1.990 2.073 . 0 0 "[ . 1 . 2]" 1
121 1 17 ILE HG13 1 18 ARG H . . 3.500 2.541 2.435 2.594 . 0 0 "[ . 1 . 2]" 1
122 1 17 ILE MG 1 18 ARG H . . 3.700 3.778 3.777 3.791 0.091 2 0 "[ . 1 . 2]" 1
123 1 18 ARG HA 1 19 CYS H . . 3.540 3.559 3.554 3.560 0.020 10 0 "[ . 1 . 2]" 1
124 1 18 ARG HB2 1 19 CYS H . . 3.100 3.183 1.811 3.256 0.156 1 0 "[ . 1 . 2]" 1
125 1 18 ARG HB3 1 19 CYS H . . 3.000 1.905 1.840 3.134 0.134 19 0 "[ . 1 . 2]" 1
126 1 18 ARG HG2 1 19 CYS H . . 3.500 3.572 3.564 3.722 0.222 19 0 "[ . 1 . 2]" 1
127 1 19 CYS H 1 19 CYS HA . . 2.500 2.296 2.273 2.731 0.231 20 0 "[ . 1 . 2]" 1
stop_
save_
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