NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377923 |
1gib   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gib
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 166
_Distance_constraint_stats_list.Viol_count 331
_Distance_constraint_stats_list.Viol_total 1004.074
_Distance_constraint_stats_list.Viol_max 2.436
_Distance_constraint_stats_list.Viol_rms 0.1135
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0151
_Distance_constraint_stats_list.Viol_average_violations_only 0.1517
_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 ARG 0.050 0.031 15 0 "[ . 1 . 2]"
1 2 ASP 0.333 0.096 3 0 "[ . 1 . 2]"
1 3 CYS 4.456 0.621 8 1 "[ . + 1 . 2]"
1 4 CYS 3.337 0.159 16 0 "[ . 1 . 2]"
1 5 THR 0.215 0.082 10 0 "[ . 1 . 2]"
1 6 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ARG 2.042 0.101 4 0 "[ . 1 . 2]"
1 9 LYS 1.598 0.175 14 0 "[ . 1 . 2]"
1 10 CYS 1.155 0.117 17 0 "[ . 1 . 2]"
1 11 LYS 0.102 0.050 16 0 "[ . 1 . 2]"
1 12 ASP 2.098 0.150 19 0 "[ . 1 . 2]"
1 13 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 3.417 0.229 2 0 "[ . 1 . 2]"
1 15 CYS 2.436 0.113 3 0 "[ . 1 . 2]"
1 16 LYS 25.927 2.436 4 20 [***+***********-****]
1 17 HYP 28.888 2.436 4 20 [***+***********-****]
1 18 MET 1.583 0.163 9 0 "[ . 1 . 2]"
1 19 LYS 0.795 0.163 9 0 "[ . 1 . 2]"
1 20 CYS 2.459 0.184 19 0 "[ . 1 . 2]"
1 21 CYS 0.054 0.049 11 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 . 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 ARG HA 1 2 ASP H 0.000 . 2.700 2.269 2.117 2.633 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG HB2 1 1 ARG HE 0.000 . 5.000 3.899 2.759 4.789 . 0 0 "[ . 1 . 2]" 1
3 1 1 ARG HB2 1 2 ASP H 0.000 . 5.000 4.004 1.999 4.628 . 0 0 "[ . 1 . 2]" 1
4 1 1 ARG HB3 1 1 ARG HE 0.000 . 5.000 3.657 2.121 4.980 . 0 0 "[ . 1 . 2]" 1
5 1 1 ARG HB3 1 2 ASP H 0.000 . 5.000 3.736 2.155 4.408 . 0 0 "[ . 1 . 2]" 1
6 1 1 ARG HE 1 2 ASP H 0.000 . 6.000 4.972 2.909 6.031 0.031 15 0 "[ . 1 . 2]" 1
7 1 1 ARG QG 1 2 ASP H 0.000 . 6.000 3.586 2.269 4.660 . 0 0 "[ . 1 . 2]" 1
8 1 2 ASP H 1 4 CYS H 0.000 . 6.000 4.850 2.605 6.096 0.096 3 0 "[ . 1 . 2]" 1
9 1 2 ASP H 1 5 THR H 0.000 . 6.000 4.429 2.723 5.691 . 0 0 "[ . 1 . 2]" 1
10 1 2 ASP H 1 5 THR HG1 0.000 . 7.000 3.248 1.464 5.279 . 0 0 "[ . 1 . 2]" 1
11 1 2 ASP HA 1 2 ASP QB 0.000 . 2.700 2.403 2.224 2.575 . 0 0 "[ . 1 . 2]" 1
12 1 2 ASP HA 1 3 CYS H 0.000 . 3.500 2.696 2.118 3.514 0.014 9 0 "[ . 1 . 2]" 1
13 1 2 ASP HA 1 4 CYS H 0.000 . 5.000 4.640 3.821 5.059 0.059 2 0 "[ . 1 . 2]" 1
14 1 2 ASP QB 1 3 CYS H 0.000 . 4.500 3.177 1.903 4.037 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS H 1 3 CYS HB3 0.000 . 3.500 3.624 3.474 4.121 0.621 8 1 "[ . + 1 . 2]" 1
16 1 3 CYS H 1 4 CYS H 0.000 . 2.700 2.473 1.843 2.777 0.077 9 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 5 THR H 0.000 . 6.000 3.190 2.117 4.082 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS H 1 9 LYS QB 0.000 . 7.000 4.577 3.375 5.025 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 4 CYS H 0.000 . 3.500 3.522 3.476 3.551 0.051 10 0 "[ . 1 . 2]" 1
20 1 3 CYS HA 1 9 LYS H 0.000 . 3.500 3.540 3.335 3.675 0.175 14 0 "[ . 1 . 2]" 1
21 1 3 CYS QB 1 15 CYS HB2 0.000 . 5.000 3.622 2.629 4.044 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS QB 1 15 CYS HB3 0.000 . 5.000 2.335 2.053 2.599 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS HB2 1 4 CYS H 0.000 . 3.500 2.480 2.042 2.995 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HB2 1 15 CYS HA 0.000 . 5.000 4.258 3.748 5.006 0.006 14 0 "[ . 1 . 2]" 1
25 1 3 CYS HB3 1 4 CYS H 0.000 . 3.500 3.009 2.360 3.525 0.025 6 0 "[ . 1 . 2]" 1
26 1 3 CYS HB3 1 15 CYS HA 0.000 . 5.000 3.794 2.698 4.758 . 0 0 "[ . 1 . 2]" 1
27 1 4 CYS H 1 4 CYS HB2 0.000 . 2.700 2.506 2.342 2.717 0.017 7 0 "[ . 1 . 2]" 1
28 1 4 CYS H 1 4 CYS HB3 0.000 . 3.500 3.601 3.571 3.659 0.159 16 0 "[ . 1 . 2]" 1
29 1 4 CYS H 1 5 THR H 0.000 . 2.700 2.476 2.071 2.743 0.043 12 0 "[ . 1 . 2]" 1
30 1 4 CYS HA 1 8 ARG HA 0.000 . 5.000 2.864 2.427 3.358 . 0 0 "[ . 1 . 2]" 1
31 1 4 CYS HA 1 8 ARG QD 0.000 . 6.000 2.653 2.083 3.827 . 0 0 "[ . 1 . 2]" 1
32 1 4 CYS HA 1 8 ARG HE 0.000 . 5.000 3.517 2.067 5.030 0.030 17 0 "[ . 1 . 2]" 1
33 1 4 CYS HA 1 9 LYS H 0.000 . 5.000 3.524 3.073 3.980 . 0 0 "[ . 1 . 2]" 1
34 1 4 CYS HA 1 9 LYS HB2 0.000 . 6.000 5.730 5.076 6.071 0.071 11 0 "[ . 1 . 2]" 1
35 1 4 CYS HA 1 9 LYS HB3 0.000 . 6.000 5.519 5.028 5.926 . 0 0 "[ . 1 . 2]" 1
36 1 4 CYS QB 1 5 THR H 0.000 . 6.000 3.324 3.063 3.663 . 0 0 "[ . 1 . 2]" 1
37 1 4 CYS QB 1 8 ARG H 0.000 . 7.000 6.184 5.879 6.328 . 0 0 "[ . 1 . 2]" 1
38 1 4 CYS QB 1 20 CYS HB3 0.000 . 6.000 3.232 2.763 3.976 . 0 0 "[ . 1 . 2]" 1
39 1 4 CYS HB2 1 20 CYS HB2 0.000 . 5.000 4.298 3.203 4.962 . 0 0 "[ . 1 . 2]" 1
40 1 4 CYS HB3 1 20 CYS HB2 0.000 . 5.000 2.979 2.610 3.565 . 0 0 "[ . 1 . 2]" 1
41 1 5 THR H 1 5 THR HB 0.000 . 3.500 2.721 2.334 3.582 0.082 10 0 "[ . 1 . 2]" 1
42 1 5 THR HG1 1 6 HYP HG 0.000 . 6.500 4.478 3.903 5.276 . 0 0 "[ . 1 . 2]" 1
43 1 6 HYP HA 1 6 HYP HB2 0.000 . 3.500 2.260 2.249 2.275 . 0 0 "[ . 1 . 2]" 1
44 1 6 HYP HA 1 6 HYP HD1 0.000 . 6.000 4.158 2.964 4.730 . 0 0 "[ . 1 . 2]" 1
45 1 6 HYP HA 1 8 ARG HA 0.000 . 6.000 3.640 3.346 3.887 . 0 0 "[ . 1 . 2]" 1
46 1 6 HYP HB2 1 6 HYP HG 0.000 . 3.500 2.900 2.782 2.982 . 0 0 "[ . 1 . 2]" 1
47 1 7 HYP HA 1 7 HYP HB2 0.000 . 3.500 2.264 2.254 2.273 . 0 0 "[ . 1 . 2]" 1
48 1 7 HYP HA 1 8 ARG H 0.000 . 2.700 2.198 2.121 2.285 . 0 0 "[ . 1 . 2]" 1
49 1 7 HYP HB2 1 7 HYP HG 0.000 . 3.500 2.891 2.862 2.921 . 0 0 "[ . 1 . 2]" 1
50 1 7 HYP HB2 1 8 ARG H 0.000 . 5.000 3.621 3.307 3.868 . 0 0 "[ . 1 . 2]" 1
51 1 8 ARG H 1 8 ARG HB2 0.000 . 3.500 2.440 2.255 2.620 . 0 0 "[ . 1 . 2]" 1
52 1 8 ARG H 1 8 ARG HB3 0.000 . 3.500 3.573 3.533 3.601 0.101 4 0 "[ . 1 . 2]" 1
53 1 8 ARG H 1 8 ARG QD 0.000 . 6.000 4.139 3.774 4.453 . 0 0 "[ . 1 . 2]" 1
54 1 8 ARG H 1 8 ARG HE 0.000 . 6.000 5.412 4.409 5.949 . 0 0 "[ . 1 . 2]" 1
55 1 8 ARG H 1 8 ARG HG2 0.000 . 3.500 3.033 2.588 3.426 . 0 0 "[ . 1 . 2]" 1
56 1 8 ARG H 1 8 ARG HG3 0.000 . 3.500 2.454 2.091 3.092 . 0 0 "[ . 1 . 2]" 1
57 1 8 ARG H 1 9 LYS H 0.000 . 5.000 4.569 4.340 4.648 . 0 0 "[ . 1 . 2]" 1
58 1 8 ARG HA 1 8 ARG HE 0.000 . 6.000 4.981 4.367 5.627 . 0 0 "[ . 1 . 2]" 1
59 1 8 ARG HA 1 8 ARG HG2 0.000 . 3.500 2.307 2.123 2.479 . 0 0 "[ . 1 . 2]" 1
60 1 8 ARG HA 1 8 ARG HG3 0.000 . 3.500 3.295 2.969 3.528 0.028 14 0 "[ . 1 . 2]" 1
61 1 8 ARG HA 1 9 LYS H 0.000 . 2.700 2.243 2.040 2.451 . 0 0 "[ . 1 . 2]" 1
62 1 8 ARG QB 1 9 LYS H 0.000 . 6.000 2.786 2.155 3.568 . 0 0 "[ . 1 . 2]" 1
63 1 8 ARG HB2 1 8 ARG HE 0.000 . 5.000 4.861 4.345 5.093 0.093 16 0 "[ . 1 . 2]" 1
64 1 8 ARG HB3 1 8 ARG HE 0.000 . 5.000 4.456 4.274 4.664 . 0 0 "[ . 1 . 2]" 1
65 1 8 ARG QD 1 9 LYS H 0.000 . 5.000 4.280 3.458 4.555 . 0 0 "[ . 1 . 2]" 1
66 1 8 ARG HE 1 8 ARG HG2 0.000 . 3.500 2.870 2.410 3.501 0.001 17 0 "[ . 1 . 2]" 1
67 1 8 ARG HE 1 8 ARG HG3 0.000 . 3.500 3.193 2.370 3.582 0.082 16 0 "[ . 1 . 2]" 1
68 1 8 ARG HE 1 20 CYS HA 0.000 . 5.000 4.296 3.298 5.097 0.097 9 0 "[ . 1 . 2]" 1
69 1 8 ARG HE 1 20 CYS QB 0.000 . 6.000 2.584 1.861 4.279 . 0 0 "[ . 1 . 2]" 1
70 1 8 ARG QG 1 9 LYS H 0.000 . 6.000 3.889 3.571 4.219 . 0 0 "[ . 1 . 2]" 1
71 1 9 LYS H 1 9 LYS HB2 0.000 . 3.500 2.706 2.264 3.097 . 0 0 "[ . 1 . 2]" 1
72 1 9 LYS H 1 9 LYS HB3 0.000 . 3.500 2.758 2.494 3.182 . 0 0 "[ . 1 . 2]" 1
73 1 9 LYS H 1 9 LYS HG2 0.000 . 5.000 4.654 4.182 5.023 0.023 10 0 "[ . 1 . 2]" 1
74 1 9 LYS H 1 9 LYS HG3 0.000 . 5.000 4.571 4.417 4.817 . 0 0 "[ . 1 . 2]" 1
75 1 9 LYS H 1 10 CYS H 0.000 . 3.500 2.587 2.187 3.292 . 0 0 "[ . 1 . 2]" 1
76 1 9 LYS HA 1 9 LYS QD 0.000 . 4.500 3.103 2.099 4.104 . 0 0 "[ . 1 . 2]" 1
77 1 9 LYS HA 1 10 CYS H 0.000 . 3.500 3.272 2.508 3.536 0.036 14 0 "[ . 1 . 2]" 1
78 1 9 LYS HA 1 11 LYS H 0.000 . 5.000 3.716 2.987 4.067 . 0 0 "[ . 1 . 2]" 1
79 1 10 CYS H 1 10 CYS HB2 0.000 . 3.500 3.217 2.372 3.617 0.117 17 0 "[ . 1 . 2]" 1
80 1 10 CYS H 1 11 LYS H 0.000 . 3.500 2.924 2.769 3.550 0.050 16 0 "[ . 1 . 2]" 1
81 1 10 CYS HA 1 11 LYS H 0.000 . 5.000 3.042 2.506 3.302 . 0 0 "[ . 1 . 2]" 1
82 1 10 CYS HA 1 15 CYS H 0.000 . 5.000 4.704 4.411 5.045 0.045 10 0 "[ . 1 . 2]" 1
83 1 10 CYS HA 1 21 CYS HB2 0.000 . 5.000 4.622 4.158 5.049 0.049 11 0 "[ . 1 . 2]" 1
84 1 10 CYS HA 1 21 CYS HB3 0.000 . 5.000 4.107 3.643 4.680 . 0 0 "[ . 1 . 2]" 1
85 1 10 CYS HB2 1 11 LYS H 0.000 . 5.000 3.895 3.538 4.356 . 0 0 "[ . 1 . 2]" 1
86 1 10 CYS HB3 1 11 LYS H 0.000 . 5.000 4.399 4.173 4.487 . 0 0 "[ . 1 . 2]" 1
87 1 11 LYS H 1 11 LYS QD 0.000 . 6.000 4.246 2.790 4.750 . 0 0 "[ . 1 . 2]" 1
88 1 11 LYS H 1 11 LYS HG2 0.000 . 5.000 4.014 1.987 4.767 . 0 0 "[ . 1 . 2]" 1
89 1 11 LYS H 1 11 LYS HG3 0.000 . 5.000 3.727 2.429 4.547 . 0 0 "[ . 1 . 2]" 1
90 1 11 LYS H 1 12 ASP H 0.000 . 3.500 2.313 1.604 2.527 . 0 0 "[ . 1 . 2]" 1
91 1 11 LYS HA 1 11 LYS QE 0.000 . 6.000 4.246 3.579 4.715 . 0 0 "[ . 1 . 2]" 1
92 1 11 LYS HA 1 12 ASP H 0.000 . 3.500 3.452 3.320 3.521 0.021 14 0 "[ . 1 . 2]" 1
93 1 12 ASP H 1 12 ASP HB2 0.000 . 3.500 2.406 2.081 2.897 . 0 0 "[ . 1 . 2]" 1
94 1 12 ASP H 1 12 ASP HB3 0.000 . 3.500 3.523 3.127 3.650 0.150 19 0 "[ . 1 . 2]" 1
95 1 12 ASP H 1 13 ARG H 0.000 . 5.000 4.594 4.474 4.637 . 0 0 "[ . 1 . 2]" 1
96 1 12 ASP HA 1 13 ARG H 0.000 . 2.700 2.192 2.125 2.261 . 0 0 "[ . 1 . 2]" 1
97 1 12 ASP HA 1 14 ARG H 0.000 . 5.000 3.865 3.587 4.612 . 0 0 "[ . 1 . 2]" 1
98 1 12 ASP HB2 1 13 ARG H 0.000 . 5.000 4.045 3.717 4.330 . 0 0 "[ . 1 . 2]" 1
99 1 12 ASP HB2 1 14 ARG H 0.000 . 5.000 3.549 2.692 4.854 . 0 0 "[ . 1 . 2]" 1
100 1 12 ASP HB2 1 15 CYS H 0.000 . 3.500 3.011 2.082 3.585 0.085 10 0 "[ . 1 . 2]" 1
101 1 12 ASP HB3 1 13 ARG H 0.000 . 5.000 3.066 2.819 3.480 . 0 0 "[ . 1 . 2]" 1
102 1 12 ASP HB3 1 14 ARG H 0.000 . 5.000 2.667 2.224 3.471 . 0 0 "[ . 1 . 2]" 1
103 1 12 ASP HB3 1 15 CYS H 0.000 . 3.500 3.283 1.937 3.589 0.089 4 0 "[ . 1 . 2]" 1
104 1 13 ARG H 1 13 ARG QD 0.000 . 6.000 4.170 2.720 4.693 . 0 0 "[ . 1 . 2]" 1
105 1 13 ARG H 1 14 ARG H 0.000 . 3.500 2.645 2.473 2.892 . 0 0 "[ . 1 . 2]" 1
106 1 13 ARG H 1 15 CYS H 0.000 . 5.000 4.186 3.672 4.501 . 0 0 "[ . 1 . 2]" 1
107 1 13 ARG HA 1 14 ARG H 0.000 . 5.000 3.410 3.258 3.555 . 0 0 "[ . 1 . 2]" 1
108 1 13 ARG HA 1 16 LYS H 0.000 . 5.000 3.510 3.128 4.010 . 0 0 "[ . 1 . 2]" 1
109 1 13 ARG QB 1 14 ARG H 0.000 . 6.000 2.991 2.165 3.746 . 0 0 "[ . 1 . 2]" 1
110 1 13 ARG HB2 1 13 ARG HE 0.000 . 5.000 3.768 2.251 4.987 . 0 0 "[ . 1 . 2]" 1
111 1 13 ARG HB3 1 13 ARG HE 0.000 . 5.000 3.479 2.065 4.818 . 0 0 "[ . 1 . 2]" 1
112 1 14 ARG H 1 14 ARG HA 0.000 . 2.700 2.868 2.784 2.929 0.229 2 0 "[ . 1 . 2]" 1
113 1 14 ARG H 1 14 ARG QD 0.000 . 6.000 3.715 1.892 4.681 . 0 0 "[ . 1 . 2]" 1
114 1 14 ARG H 1 14 ARG HE 0.000 . 5.000 4.105 2.609 5.052 0.052 20 0 "[ . 1 . 2]" 1
115 1 14 ARG H 1 14 ARG QG 0.000 . 4.500 3.008 1.909 4.079 . 0 0 "[ . 1 . 2]" 1
116 1 14 ARG H 1 15 CYS H 0.000 . 3.500 2.462 2.126 2.829 . 0 0 "[ . 1 . 2]" 1
117 1 14 ARG HA 1 14 ARG HE 0.000 . 6.000 4.705 3.600 5.471 . 0 0 "[ . 1 . 2]" 1
118 1 14 ARG HA 1 15 CYS H 0.000 . 3.500 3.452 3.389 3.508 0.008 14 0 "[ . 1 . 2]" 1
119 1 14 ARG QB 1 14 ARG HE 0.000 . 4.500 2.674 2.078 4.123 . 0 0 "[ . 1 . 2]" 1
120 1 15 CYS H 1 15 CYS HB2 0.000 . 3.500 2.703 2.293 3.506 0.006 14 0 "[ . 1 . 2]" 1
121 1 15 CYS H 1 15 CYS HB3 0.000 . 3.500 3.574 3.464 3.613 0.113 3 0 "[ . 1 . 2]" 1
122 1 15 CYS HA 1 18 MET H 0.000 . 6.000 3.443 3.024 3.686 . 0 0 "[ . 1 . 2]" 1
123 1 15 CYS HA 1 18 MET QB 0.000 . 3.500 2.760 2.166 3.093 . 0 0 "[ . 1 . 2]" 1
124 1 15 CYS HA 1 18 MET HG2 0.000 . 5.000 3.771 2.282 4.727 . 0 0 "[ . 1 . 2]" 1
125 1 15 CYS HA 1 18 MET HG3 0.000 . 5.000 2.567 2.117 3.398 . 0 0 "[ . 1 . 2]" 1
126 1 15 CYS HB2 1 16 LYS H 0.000 . 5.000 3.082 2.420 4.246 . 0 0 "[ . 1 . 2]" 1
127 1 15 CYS HB3 1 16 LYS H 0.000 . 5.000 4.049 3.556 4.665 . 0 0 "[ . 1 . 2]" 1
128 1 16 LYS H 1 17 HYP HD1 0.000 . 3.700 4.996 4.249 6.136 2.436 4 20 [***+***********-****] 1
129 1 16 LYS H 1 17 HYP HG 0.000 . 6.000 4.853 4.320 5.205 . 0 0 "[ . 1 . 2]" 1
130 1 16 LYS HA 1 18 MET H 0.000 . 5.000 4.312 3.897 4.700 . 0 0 "[ . 1 . 2]" 1
131 1 17 HYP HA 1 17 HYP HB2 0.000 . 3.500 2.296 2.285 2.310 . 0 0 "[ . 1 . 2]" 1
132 1 17 HYP HA 1 17 HYP HD1 0.000 . 6.000 4.053 3.179 4.690 . 0 0 "[ . 1 . 2]" 1
133 1 17 HYP HA 1 17 HYP HG 0.000 . 5.000 4.144 4.106 4.168 . 0 0 "[ . 1 . 2]" 1
134 1 17 HYP HA 1 18 MET H 0.000 . 3.500 3.445 3.358 3.513 0.013 16 0 "[ . 1 . 2]" 1
135 1 17 HYP HB2 1 18 MET H 0.000 . 6.000 3.207 2.856 3.519 . 0 0 "[ . 1 . 2]" 1
136 1 17 HYP HB2 1 17 HYP HG 0.000 . 2.700 2.847 2.789 2.881 0.181 3 0 "[ . 1 . 2]" 1
137 1 17 HYP HG 1 18 MET H 0.000 . 5.000 3.612 3.262 4.039 . 0 0 "[ . 1 . 2]" 1
138 1 18 MET H 1 18 MET HG2 0.000 . 3.500 3.077 2.231 3.541 0.041 13 0 "[ . 1 . 2]" 1
139 1 18 MET H 1 18 MET HG3 0.000 . 3.500 2.889 1.920 3.606 0.106 10 0 "[ . 1 . 2]" 1
140 1 18 MET H 1 19 LYS H 0.000 . 5.000 4.560 4.333 4.673 . 0 0 "[ . 1 . 2]" 1
141 1 18 MET H 1 21 CYS QB 0.000 . 6.000 4.053 3.148 5.079 . 0 0 "[ . 1 . 2]" 1
142 1 18 MET HA 1 18 MET HG2 0.000 . 3.500 2.342 2.054 2.815 . 0 0 "[ . 1 . 2]" 1
143 1 18 MET HA 1 18 MET HG3 0.000 . 3.500 3.270 2.889 3.603 0.103 3 0 "[ . 1 . 2]" 1
144 1 18 MET HA 1 19 LYS H 0.000 . 2.700 2.110 2.018 2.254 . 0 0 "[ . 1 . 2]" 1
145 1 18 MET HA 1 20 CYS H 0.000 . 5.000 4.172 3.647 4.562 . 0 0 "[ . 1 . 2]" 1
146 1 18 MET HA 1 21 CYS H 0.000 . 6.000 4.805 4.433 5.093 . 0 0 "[ . 1 . 2]" 1
147 1 18 MET QB 1 19 LYS H 0.000 . 3.700 3.080 2.823 3.429 . 0 0 "[ . 1 . 2]" 1
148 1 18 MET QB 1 20 CYS H 0.000 . 3.700 2.872 2.674 3.054 . 0 0 "[ . 1 . 2]" 1
149 1 18 MET HG2 1 19 LYS H 0.000 . 5.000 4.075 3.256 4.768 . 0 0 "[ . 1 . 2]" 1
150 1 18 MET HG2 1 20 CYS H 0.000 . 6.000 5.336 4.900 5.951 . 0 0 "[ . 1 . 2]" 1
151 1 18 MET HG3 1 19 LYS H 0.000 . 5.000 4.966 4.586 5.163 0.163 9 0 "[ . 1 . 2]" 1
152 1 18 MET HG3 1 20 CYS H 0.000 . 6.000 5.648 5.187 5.955 . 0 0 "[ . 1 . 2]" 1
153 1 19 LYS H 1 19 LYS HG2 0.000 . 5.000 3.324 1.874 4.662 . 0 0 "[ . 1 . 2]" 1
154 1 19 LYS H 1 19 LYS HG3 0.000 . 5.000 3.094 2.046 4.545 . 0 0 "[ . 1 . 2]" 1
155 1 19 LYS H 1 20 CYS H 0.000 . 3.500 2.933 2.706 3.140 . 0 0 "[ . 1 . 2]" 1
156 1 19 LYS H 1 21 CYS H 0.000 . 5.000 4.334 3.947 4.565 . 0 0 "[ . 1 . 2]" 1
157 1 19 LYS HA 1 20 CYS H 0.000 . 5.000 3.530 3.473 3.574 . 0 0 "[ . 1 . 2]" 1
158 1 19 LYS HA 1 22 ALA H 0.000 . 5.000 3.494 3.102 3.846 . 0 0 "[ . 1 . 2]" 1
159 1 19 LYS QB 1 20 CYS H 0.000 . 6.000 2.902 2.260 3.539 . 0 0 "[ . 1 . 2]" 1
160 1 20 CYS H 1 20 CYS HA 0.000 . 2.700 2.816 2.762 2.884 0.184 19 0 "[ . 1 . 2]" 1
161 1 20 CYS H 1 20 CYS HB3 0.000 . 3.500 2.252 2.187 2.420 . 0 0 "[ . 1 . 2]" 1
162 1 20 CYS H 1 21 CYS H 0.000 . 3.500 2.730 2.487 2.978 . 0 0 "[ . 1 . 2]" 1
163 1 20 CYS HA 1 20 CYS HB2 0.000 . 2.700 2.309 2.279 2.386 . 0 0 "[ . 1 . 2]" 1
164 1 20 CYS HA 1 21 CYS H 0.000 . 3.500 3.433 3.272 3.505 0.005 3 0 "[ . 1 . 2]" 1
165 1 20 CYS QB 1 21 CYS H 0.000 . 6.000 3.563 3.358 3.884 . 0 0 "[ . 1 . 2]" 1
166 1 21 CYS HA 1 21 CYS HB3 0.000 . 2.700 2.468 2.361 2.670 . 0 0 "[ . 1 . 2]" 1
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