NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409430 |
1zjq   |
6654 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1zjq
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 313
_Distance_constraint_stats_list.Viol_count 225
_Distance_constraint_stats_list.Viol_total 189.946
_Distance_constraint_stats_list.Viol_max 0.165
_Distance_constraint_stats_list.Viol_rms 0.0096
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0422
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.364 0.118 11 0 "[ . 1 . 2]"
1 4 GLY 0.051 0.045 20 0 "[ . 1 . 2]"
1 5 LEU 0.073 0.072 3 0 "[ . 1 . 2]"
1 6 MET 0.373 0.070 11 0 "[ . 1 . 2]"
1 7 ALA 0.898 0.146 1 0 "[ . 1 . 2]"
1 8 GLY 0.715 0.146 1 0 "[ . 1 . 2]"
1 9 CYS 0.757 0.077 4 0 "[ . 1 . 2]"
1 10 ASP 1.094 0.077 4 0 "[ . 1 . 2]"
1 11 GLY 0.665 0.089 6 0 "[ . 1 . 2]"
1 12 LYS 0.234 0.036 3 0 "[ . 1 . 2]"
1 13 SER 1.055 0.089 6 0 "[ . 1 . 2]"
1 14 THR 0.499 0.058 13 0 "[ . 1 . 2]"
1 15 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.176 0.057 5 0 "[ . 1 . 2]"
1 17 CYS 1.254 0.085 16 0 "[ . 1 . 2]"
1 18 SER 1.607 0.085 16 0 "[ . 1 . 2]"
1 19 GLY 0.728 0.103 16 0 "[ . 1 . 2]"
1 20 TYR 1.312 0.165 15 0 "[ . 1 . 2]"
1 21 ASN 0.068 0.028 19 0 "[ . 1 . 2]"
1 22 CYS 0.129 0.029 11 0 "[ . 1 . 2]"
1 23 SER 0.707 0.130 9 0 "[ . 1 . 2]"
1 24 PRO 0.668 0.077 5 0 "[ . 1 . 2]"
1 25 THR 1.628 0.077 5 0 "[ . 1 . 2]"
1 26 TRP 1.705 0.130 9 0 "[ . 1 . 2]"
1 27 LYS 0.025 0.017 9 0 "[ . 1 . 2]"
1 28 TRP 0.330 0.070 11 0 "[ . 1 . 2]"
1 29 CYS 0.209 0.041 6 0 "[ . 1 . 2]"
1 30 VAL 0.302 0.052 1 0 "[ . 1 . 2]"
1 31 TYR 1.171 0.165 15 0 "[ . 1 . 2]"
1 32 ALA 0.076 0.070 5 0 "[ . 1 . 2]"
1 33 ARG 0.078 0.070 5 0 "[ . 1 . 2]"
1 34 PRO 0.008 0.006 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 GLY QA 1 2 CYS H 3.500 . 4.500 2.347 2.162 2.573 . 0 0 "[ . 1 . 2]" 1
2 1 3 GLY H 1 4 GLY H 5.000 . 5.000 3.696 2.870 4.629 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLY H 1 16 CYS HA 2.700 . 2.700 2.529 2.064 2.757 0.057 5 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 GLY H 5.000 . 5.000 2.369 2.202 2.908 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS QB 1 3 GLY H 3.500 . 4.500 3.309 2.063 4.048 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLY H 1 7 ALA MB 5.000 . 6.000 4.137 3.689 4.558 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLY H 1 17 CYS HA 6.000 . 6.000 3.443 2.812 4.205 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLY H 1 15 PHE QD 6.000 . 8.400 6.459 4.638 7.611 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLY QA 1 7 ALA MB 3.500 . 5.500 2.014 1.682 2.418 0.118 11 0 "[ . 1 . 2]" 1
10 1 3 GLY QA 1 4 GLY QA 3.500 . 5.500 3.653 3.599 3.729 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLY H 1 5 LEU H 5.000 . 5.000 3.999 2.188 4.520 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLY QA 1 4 GLY H 2.700 . 3.700 2.235 2.155 2.408 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLY H 1 7 ALA MB 2.700 . 3.700 2.575 1.977 2.961 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLY H 1 16 CYS HA 6.000 . 6.000 4.464 3.626 5.728 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLY QA 1 5 LEU QD 5.000 . 8.400 4.302 2.832 4.696 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 20 TYR QE 3.500 . 5.900 4.423 2.928 5.377 . 0 0 "[ . 1 . 2]" 1
17 1 5 LEU H 1 29 CYS QB 6.000 . 7.000 4.721 3.291 5.247 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY QA 1 5 LEU H 2.700 . 3.700 2.254 2.158 2.676 . 0 0 "[ . 1 . 2]" 1
19 1 5 LEU H 1 5 LEU QB 3.500 . 4.500 2.257 2.027 2.985 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 5 LEU HG 5.000 . 5.000 3.987 2.300 4.585 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU HA 1 6 MET QB 6.000 . 7.000 4.778 4.630 5.111 . 0 0 "[ . 1 . 2]" 1
22 1 6 MET H 1 29 CYS QB 5.000 . 6.000 4.114 3.672 4.701 . 0 0 "[ . 1 . 2]" 1
23 1 6 MET H 1 29 CYS H 5.000 . 5.000 4.859 4.535 5.041 0.041 6 0 "[ . 1 . 2]" 1
24 1 6 MET H 1 6 MET QB 3.500 . 4.500 2.624 2.560 2.689 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU QB 1 6 MET H 3.500 . 4.500 3.279 3.071 3.520 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU QD 1 6 MET H 5.000 . 7.400 4.248 3.884 4.390 . 0 0 "[ . 1 . 2]" 1
27 1 5 LEU HA 1 6 MET H 3.500 . 3.500 3.384 3.243 3.458 . 0 0 "[ . 1 . 2]" 1
28 1 6 MET H 1 7 ALA H 2.700 . 2.700 2.300 2.042 2.663 . 0 0 "[ . 1 . 2]" 1
29 1 5 LEU H 1 6 MET H 3.500 . 3.500 2.385 2.091 2.903 . 0 0 "[ . 1 . 2]" 1
30 1 6 MET H 1 28 TRP HD1 5.000 . 5.000 4.951 4.692 5.070 0.070 11 0 "[ . 1 . 2]" 1
31 1 6 MET H 1 20 TYR QE 5.000 . 7.400 6.097 4.987 6.875 . 0 0 "[ . 1 . 2]" 1
32 1 6 MET H 1 20 TYR QD 5.000 . 7.400 5.916 5.039 6.750 . 0 0 "[ . 1 . 2]" 1
33 1 6 MET H 1 7 ALA MB 5.000 . 6.000 3.474 3.354 3.692 . 0 0 "[ . 1 . 2]" 1
34 1 6 MET HA 1 6 MET QG 3.500 . 4.500 2.095 1.927 2.384 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU QD 1 6 MET QB 3.500 . 6.900 4.128 3.544 4.547 . 0 0 "[ . 1 . 2]" 1
36 1 7 ALA H 1 28 TRP HA 5.000 . 5.000 4.533 3.933 5.008 0.008 4 0 "[ . 1 . 2]" 1
37 1 7 ALA H 1 29 CYS QB 3.500 . 4.500 2.753 2.171 3.516 . 0 0 "[ . 1 . 2]" 1
38 1 6 MET HA 1 7 ALA H 3.500 . 3.500 2.944 2.780 3.064 . 0 0 "[ . 1 . 2]" 1
39 1 6 MET QB 1 7 ALA H 5.000 . 6.000 3.798 3.708 3.900 . 0 0 "[ . 1 . 2]" 1
40 1 7 ALA H 1 7 ALA MB 2.700 . 3.700 2.061 1.927 2.198 . 0 0 "[ . 1 . 2]" 1
41 1 5 LEU QD 1 7 ALA H 5.000 . 7.400 5.361 4.853 5.568 . 0 0 "[ . 1 . 2]" 1
42 1 8 GLY H 1 29 CYS QB 5.000 . 6.000 5.195 4.614 5.394 . 0 0 "[ . 1 . 2]" 1
43 1 8 GLY H 1 28 TRP HA 5.000 . 5.000 4.518 3.983 4.903 . 0 0 "[ . 1 . 2]" 1
44 1 7 ALA HA 1 8 GLY H 2.700 . 2.700 2.459 2.199 2.846 0.146 1 0 "[ . 1 . 2]" 1
45 1 7 ALA MB 1 8 GLY H 3.500 . 4.500 2.788 1.977 3.556 . 0 0 "[ . 1 . 2]" 1
46 1 8 GLY H 1 9 CYS H 5.000 . 5.000 4.376 3.882 4.592 . 0 0 "[ . 1 . 2]" 1
47 1 7 ALA H 1 8 GLY H 5.000 . 5.000 4.498 4.281 4.675 . 0 0 "[ . 1 . 2]" 1
48 1 8 GLY QA 1 9 CYS H 2.700 . 3.700 2.176 2.136 2.282 . 0 0 "[ . 1 . 2]" 1
49 1 9 CYS H 1 9 CYS QB 3.500 . 4.500 2.380 2.134 2.986 . 0 0 "[ . 1 . 2]" 1
50 1 9 CYS H 1 28 TRP HA 2.700 . 2.700 2.204 1.960 2.630 . 0 0 "[ . 1 . 2]" 1
51 1 9 CYS H 1 28 TRP QB 5.000 . 6.000 3.647 3.340 4.000 . 0 0 "[ . 1 . 2]" 1
52 1 9 CYS H 1 10 ASP H 3.500 . 3.500 2.777 2.170 3.326 . 0 0 "[ . 1 . 2]" 1
53 1 9 CYS HA 1 10 ASP H 3.500 . 3.500 3.319 2.721 3.577 0.077 4 0 "[ . 1 . 2]" 1
54 1 9 CYS QB 1 10 ASP H 3.500 . 4.500 2.972 1.904 4.089 . 0 0 "[ . 1 . 2]" 1
55 1 10 ASP H 1 14 THR HB 5.000 . 5.000 4.937 4.229 5.058 0.058 13 0 "[ . 1 . 2]" 1
56 1 10 ASP H 1 10 ASP QB 3.500 . 4.500 2.597 2.128 3.145 . 0 0 "[ . 1 . 2]" 1
57 1 10 ASP H 1 14 THR MG 5.000 . 6.000 4.502 3.847 4.877 . 0 0 "[ . 1 . 2]" 1
58 1 10 ASP H 1 27 LYS QB 5.000 . 6.000 4.595 3.823 5.354 . 0 0 "[ . 1 . 2]" 1
59 1 10 ASP H 1 28 TRP HA 6.000 . 6.000 4.667 3.760 5.603 . 0 0 "[ . 1 . 2]" 1
60 1 10 ASP HA 1 27 LYS QB 5.000 . 6.000 4.912 4.125 5.420 . 0 0 "[ . 1 . 2]" 1
61 1 10 ASP HA 1 27 LYS QG 5.000 . 6.000 3.910 2.312 5.165 . 0 0 "[ . 1 . 2]" 1
62 1 10 ASP HA 1 27 LYS QD 3.500 . 4.500 3.106 2.455 3.834 . 0 0 "[ . 1 . 2]" 1
63 1 10 ASP HA 1 11 GLY QA 5.000 . 6.000 4.056 3.974 4.483 . 0 0 "[ . 1 . 2]" 1
64 1 10 ASP HA 1 11 GLY H 3.500 . 3.500 2.560 2.218 3.525 0.025 1 0 "[ . 1 . 2]" 1
65 1 10 ASP QB 1 11 GLY H 3.500 . 4.500 3.839 2.747 4.062 . 0 0 "[ . 1 . 2]" 1
66 1 11 GLY H 1 12 LYS QB 5.000 . 6.000 5.126 4.368 5.457 . 0 0 "[ . 1 . 2]" 1
67 1 11 GLY H 1 12 LYS QG 6.000 . 7.000 5.079 2.882 6.086 . 0 0 "[ . 1 . 2]" 1
68 1 11 GLY H 1 13 SER H 5.000 . 5.000 4.846 3.924 5.089 0.089 6 0 "[ . 1 . 2]" 1
69 1 11 GLY H 1 27 LYS QE 5.000 . 6.000 4.195 2.969 5.265 . 0 0 "[ . 1 . 2]" 1
70 1 11 GLY QA 1 14 THR HA 5.000 . 6.000 4.836 4.129 5.071 . 0 0 "[ . 1 . 2]" 1
71 1 12 LYS H 1 13 SER QB 5.000 . 6.000 4.457 3.957 5.263 . 0 0 "[ . 1 . 2]" 1
72 1 11 GLY QA 1 12 LYS H 3.500 . 4.500 2.369 2.149 2.957 . 0 0 "[ . 1 . 2]" 1
73 1 12 LYS H 1 12 LYS QB 2.700 . 3.700 2.617 2.202 3.385 . 0 0 "[ . 1 . 2]" 1
74 1 12 LYS H 1 12 LYS QG 3.500 . 4.500 2.393 1.850 4.001 . 0 0 "[ . 1 . 2]" 1
75 1 12 LYS H 1 14 THR H 5.000 . 5.000 4.504 4.053 4.892 . 0 0 "[ . 1 . 2]" 1
76 1 11 GLY H 1 12 LYS H 5.000 . 5.000 3.532 1.975 4.213 . 0 0 "[ . 1 . 2]" 1
77 1 12 LYS QZ 1 13 SER QB 5.000 . 6.000 3.623 2.101 4.334 . 0 0 "[ . 1 . 2]" 1
78 1 12 LYS HA 1 12 LYS QZ 5.000 . 6.000 4.502 4.081 4.887 . 0 0 "[ . 1 . 2]" 1
79 1 11 GLY QA 1 12 LYS QZ 3.500 . 5.500 3.118 2.479 4.018 . 0 0 "[ . 1 . 2]" 1
80 1 12 LYS HA 1 12 LYS QG 3.500 . 4.500 2.992 2.250 3.349 . 0 0 "[ . 1 . 2]" 1
81 1 12 LYS HA 1 22 CYS QB 5.000 . 6.000 4.768 3.440 5.409 . 0 0 "[ . 1 . 2]" 1
82 1 11 GLY QA 1 13 SER H 5.000 . 6.000 3.078 2.943 3.415 . 0 0 "[ . 1 . 2]" 1
83 1 12 LYS H 1 13 SER H 2.700 . 2.700 2.649 1.897 2.736 0.036 3 0 "[ . 1 . 2]" 1
84 1 13 SER H 1 14 THR H 2.700 . 2.700 2.540 2.091 2.743 0.043 18 0 "[ . 1 . 2]" 1
85 1 12 LYS HA 1 13 SER H 3.500 . 3.500 3.352 3.088 3.468 . 0 0 "[ . 1 . 2]" 1
86 1 13 SER H 1 13 SER QB 2.700 . 3.700 2.523 2.019 3.181 . 0 0 "[ . 1 . 2]" 1
87 1 12 LYS QB 1 13 SER H 3.500 . 4.500 3.650 3.017 3.885 . 0 0 "[ . 1 . 2]" 1
88 1 12 LYS QG 1 13 SER H 5.000 . 6.000 3.148 2.250 4.438 . 0 0 "[ . 1 . 2]" 1
89 1 13 SER HA 1 14 THR H 5.000 . 5.000 2.975 2.660 3.325 . 0 0 "[ . 1 . 2]" 1
90 1 13 SER QB 1 14 THR H 3.500 . 4.500 3.793 3.404 4.069 . 0 0 "[ . 1 . 2]" 1
91 1 12 LYS HA 1 14 THR H 5.000 . 5.000 4.111 3.601 4.947 . 0 0 "[ . 1 . 2]" 1
92 1 14 THR H 1 15 PHE H 5.000 . 5.000 4.627 4.390 4.710 . 0 0 "[ . 1 . 2]" 1
93 1 15 PHE H 1 15 PHE QD 3.500 . 5.900 3.570 2.281 4.338 . 0 0 "[ . 1 . 2]" 1
94 1 14 THR HB 1 15 PHE H 5.000 . 5.000 4.025 3.715 4.509 . 0 0 "[ . 1 . 2]" 1
95 1 15 PHE H 1 15 PHE QB 2.700 . 3.700 2.407 1.959 3.085 . 0 0 "[ . 1 . 2]" 1
96 1 14 THR MG 1 15 PHE H 5.000 . 6.000 3.318 2.764 4.181 . 0 0 "[ . 1 . 2]" 1
97 1 14 THR HA 1 15 PHE H 3.500 . 3.500 2.453 2.232 2.729 . 0 0 "[ . 1 . 2]" 1
98 1 15 PHE HA 1 15 PHE QD 3.500 . 5.900 2.708 1.982 3.724 . 0 0 "[ . 1 . 2]" 1
99 1 14 THR HA 1 15 PHE QD 5.000 . 7.400 4.424 2.944 5.739 . 0 0 "[ . 1 . 2]" 1
100 1 15 PHE QB 1 15 PHE QD 2.700 . 6.100 2.165 2.151 2.207 . 0 0 "[ . 1 . 2]" 1
101 1 15 PHE H 1 16 CYS H 5.000 . 5.000 4.267 2.297 4.560 . 0 0 "[ . 1 . 2]" 1
102 1 15 PHE QD 1 16 CYS H 5.000 . 7.400 3.638 2.587 4.747 . 0 0 "[ . 1 . 2]" 1
103 1 15 PHE QB 1 16 CYS H 3.500 . 4.500 3.435 2.853 4.012 . 0 0 "[ . 1 . 2]" 1
104 1 16 CYS H 1 16 CYS QB 2.700 . 3.700 2.436 2.159 3.334 . 0 0 "[ . 1 . 2]" 1
105 1 15 PHE HA 1 16 CYS H 3.500 . 3.500 2.304 2.192 3.270 . 0 0 "[ . 1 . 2]" 1
106 1 16 CYS H 1 20 TYR QB 5.000 . 6.000 4.809 4.239 5.402 . 0 0 "[ . 1 . 2]" 1
107 1 3 GLY QA 1 16 CYS HA 5.000 . 6.000 2.824 2.008 3.842 . 0 0 "[ . 1 . 2]" 1
108 1 15 PHE QB 1 16 CYS HA 5.000 . 6.000 4.521 4.154 5.022 . 0 0 "[ . 1 . 2]" 1
109 1 16 CYS QB 1 20 TYR QB 3.500 . 5.500 2.132 1.863 2.624 . 0 0 "[ . 1 . 2]" 1
110 1 16 CYS QB 1 29 CYS QB 3.500 . 5.500 3.211 2.280 4.025 . 0 0 "[ . 1 . 2]" 1
111 1 16 CYS H 1 17 CYS H 5.000 . 5.000 4.307 4.097 4.721 . 0 0 "[ . 1 . 2]" 1
112 1 3 GLY H 1 17 CYS H 3.500 . 3.500 2.663 2.056 3.513 0.013 18 0 "[ . 1 . 2]" 1
113 1 17 CYS H 1 18 SER H 3.500 . 3.500 2.994 2.590 3.503 0.003 15 0 "[ . 1 . 2]" 1
114 1 17 CYS H 1 20 TYR H 5.000 . 5.000 4.464 3.962 5.036 0.036 6 0 "[ . 1 . 2]" 1
115 1 4 GLY H 1 17 CYS H 5.000 . 5.000 4.042 2.756 5.045 0.045 20 0 "[ . 1 . 2]" 1
116 1 17 CYS H 1 20 TYR QD 3.500 . 5.900 3.100 2.119 4.476 . 0 0 "[ . 1 . 2]" 1
117 1 16 CYS HA 1 17 CYS H 3.500 . 3.500 2.937 2.721 3.123 . 0 0 "[ . 1 . 2]" 1
118 1 3 GLY QA 1 17 CYS H 5.000 . 6.000 3.656 1.937 4.763 . 0 0 "[ . 1 . 2]" 1
119 1 4 GLY QA 1 17 CYS H 6.000 . 7.000 4.569 3.723 5.566 . 0 0 "[ . 1 . 2]" 1
120 1 16 CYS QB 1 17 CYS H 3.500 . 4.500 2.008 1.809 2.406 . 0 0 "[ . 1 . 2]" 1
121 1 2 CYS QB 1 17 CYS H 5.000 . 6.000 4.504 3.095 5.343 . 0 0 "[ . 1 . 2]" 1
122 1 17 CYS H 1 20 TYR QB 2.700 . 3.700 2.826 2.502 3.148 . 0 0 "[ . 1 . 2]" 1
123 1 17 CYS H 1 17 CYS QB 2.700 . 3.700 2.112 1.940 2.305 . 0 0 "[ . 1 . 2]" 1
124 1 2 CYS QB 1 17 CYS QB 3.500 . 5.500 3.374 2.021 4.399 . 0 0 "[ . 1 . 2]" 1
125 1 17 CYS HA 1 18 SER H 3.500 . 3.500 3.552 3.454 3.585 0.085 16 0 "[ . 1 . 2]" 1
126 1 17 CYS QB 1 18 SER H 2.700 . 3.700 1.941 1.798 2.155 0.002 9 0 "[ . 1 . 2]" 1
127 1 18 SER H 1 20 TYR QD 5.000 . 7.400 2.586 1.837 4.123 . 0 0 "[ . 1 . 2]" 1
128 1 18 SER H 1 18 SER QB 2.700 . 3.700 2.898 2.489 3.323 . 0 0 "[ . 1 . 2]" 1
129 1 2 CYS QB 1 18 SER H 6.000 . 7.000 5.656 4.776 6.350 . 0 0 "[ . 1 . 2]" 1
130 1 18 SER HA 1 19 GLY QA 5.000 . 6.000 4.143 3.979 4.370 . 0 0 "[ . 1 . 2]" 1
131 1 19 GLY H 1 32 ALA MB 5.000 . 6.000 4.729 4.132 4.979 . 0 0 "[ . 1 . 2]" 1
132 1 19 GLY H 1 20 TYR H 2.700 . 2.700 2.534 2.148 2.803 0.103 16 0 "[ . 1 . 2]" 1
133 1 19 GLY H 1 20 TYR QD 5.000 . 7.400 3.962 2.323 4.940 . 0 0 "[ . 1 . 2]" 1
134 1 18 SER HA 1 19 GLY H 3.500 . 3.500 2.818 2.202 3.578 0.078 12 0 "[ . 1 . 2]" 1
135 1 18 SER QB 1 19 GLY H 3.500 . 4.500 3.156 1.848 3.937 . 0 0 "[ . 1 . 2]" 1
136 1 19 GLY H 1 20 TYR QB 5.000 . 6.000 4.213 3.330 4.619 . 0 0 "[ . 1 . 2]" 1
137 1 19 GLY H 1 20 TYR HA 6.000 . 7.000 5.033 4.468 5.293 . 0 0 "[ . 1 . 2]" 1
138 1 18 SER QB 1 19 GLY QA 3.500 . 5.500 3.892 3.476 4.232 . 0 0 "[ . 1 . 2]" 1
139 1 19 GLY QA 1 32 ALA MB 3.500 . 5.500 2.890 2.506 3.355 . 0 0 "[ . 1 . 2]" 1
140 1 19 GLY QA 1 20 TYR QB 5.000 . 7.000 4.485 4.379 4.595 . 0 0 "[ . 1 . 2]" 1
141 1 20 TYR H 1 20 TYR QD 2.700 . 5.100 3.115 1.989 3.745 . 0 0 "[ . 1 . 2]" 1
142 1 20 TYR H 1 21 ASN HA 6.000 . 6.000 5.013 4.615 5.652 . 0 0 "[ . 1 . 2]" 1
143 1 18 SER HA 1 20 TYR H 5.000 . 5.000 4.034 3.582 4.810 . 0 0 "[ . 1 . 2]" 1
144 1 19 GLY QA 1 20 TYR H 3.500 . 4.500 2.839 2.684 2.933 . 0 0 "[ . 1 . 2]" 1
145 1 20 TYR H 1 20 TYR QB 2.700 . 3.700 2.389 2.072 2.584 . 0 0 "[ . 1 . 2]" 1
146 1 20 TYR H 1 32 ALA MB 5.000 . 6.000 3.740 3.077 4.628 . 0 0 "[ . 1 . 2]" 1
147 1 20 TYR H 1 20 TYR QE 5.000 . 7.400 4.961 4.226 5.467 . 0 0 "[ . 1 . 2]" 1
148 1 20 TYR HA 1 20 TYR QD 3.500 . 5.900 2.397 1.876 2.951 . 0 0 "[ . 1 . 2]" 1
149 1 16 CYS HA 1 20 TYR QD 5.000 . 7.400 5.516 4.648 6.257 . 0 0 "[ . 1 . 2]" 1
150 1 20 TYR QD 1 31 TYR HA 3.500 . 5.900 2.410 1.635 3.534 0.165 15 0 "[ . 1 . 2]" 1
151 1 17 CYS QB 1 20 TYR QD 3.500 . 6.900 2.494 1.864 3.865 . 0 0 "[ . 1 . 2]" 1
152 1 20 TYR QD 1 29 CYS QB 3.500 . 6.900 4.059 3.097 4.669 . 0 0 "[ . 1 . 2]" 1
153 1 20 TYR QB 1 20 TYR QD 2.700 . 6.100 2.176 2.149 2.259 . 0 0 "[ . 1 . 2]" 1
154 1 5 LEU HG 1 20 TYR QD 5.000 . 7.400 3.779 2.966 5.859 . 0 0 "[ . 1 . 2]" 1
155 1 5 LEU QD 1 20 TYR QD 5.000 . 9.800 3.706 2.670 4.446 . 0 0 "[ . 1 . 2]" 1
156 1 20 TYR HA 1 20 TYR QE 5.000 . 7.400 4.338 4.168 4.557 . 0 0 "[ . 1 . 2]" 1
157 1 20 TYR QE 1 31 TYR HA 5.000 . 7.400 3.176 2.852 3.727 . 0 0 "[ . 1 . 2]" 1
158 1 20 TYR QE 1 29 CYS QB 5.000 . 8.400 5.595 4.903 6.073 . 0 0 "[ . 1 . 2]" 1
159 1 5 LEU HA 1 20 TYR QE 3.500 . 5.900 3.741 2.602 5.161 . 0 0 "[ . 1 . 2]" 1
160 1 4 GLY QA 1 20 TYR QE 5.000 . 8.400 3.403 2.419 3.907 . 0 0 "[ . 1 . 2]" 1
161 1 5 LEU QB 1 20 TYR QE 3.500 . 6.900 3.787 2.435 4.789 . 0 0 "[ . 1 . 2]" 1
162 1 5 LEU HG 1 20 TYR QE 3.500 . 5.900 2.992 1.799 4.531 0.001 5 0 "[ . 1 . 2]" 1
163 1 5 LEU QD 1 20 TYR QE 3.500 . 8.300 2.540 1.728 3.930 0.072 3 0 "[ . 1 . 2]" 1
164 1 20 TYR HA 1 31 TYR HA 2.700 . 2.700 2.725 2.528 2.812 0.112 1 0 "[ . 1 . 2]" 1
165 1 20 TYR HA 1 29 CYS QB 5.000 . 6.000 5.006 4.395 5.315 . 0 0 "[ . 1 . 2]" 1
166 1 20 TYR HA 1 32 ALA MB 5.000 . 6.000 2.968 2.332 3.517 . 0 0 "[ . 1 . 2]" 1
167 1 5 LEU QD 1 20 TYR HA 5.000 . 7.400 5.320 4.492 5.584 . 0 0 "[ . 1 . 2]" 1
168 1 21 ASN H 1 32 ALA H 5.000 . 5.000 3.874 3.067 4.718 . 0 0 "[ . 1 . 2]" 1
169 1 20 TYR H 1 21 ASN H 5.000 . 5.000 4.411 4.146 4.633 . 0 0 "[ . 1 . 2]" 1
170 1 21 ASN H 1 30 VAL H 3.500 . 3.500 3.001 2.374 3.512 0.012 5 0 "[ . 1 . 2]" 1
171 1 20 TYR QD 1 21 ASN H 5.000 . 7.400 3.886 3.541 4.521 . 0 0 "[ . 1 . 2]" 1
172 1 20 TYR HA 1 21 ASN H 2.700 . 2.700 2.233 2.207 2.279 . 0 0 "[ . 1 . 2]" 1
173 1 21 ASN H 1 31 TYR HA 5.000 . 5.000 3.927 3.592 4.157 . 0 0 "[ . 1 . 2]" 1
174 1 21 ASN H 1 32 ALA HA 5.000 . 5.000 3.812 2.734 4.467 . 0 0 "[ . 1 . 2]" 1
175 1 21 ASN H 1 29 CYS QB 5.000 . 6.000 4.944 4.339 5.361 . 0 0 "[ . 1 . 2]" 1
176 1 20 TYR QB 1 21 ASN H 3.500 . 4.500 3.319 2.986 3.621 . 0 0 "[ . 1 . 2]" 1
177 1 21 ASN H 1 21 ASN QB 3.500 . 4.500 2.280 2.039 2.407 . 0 0 "[ . 1 . 2]" 1
178 1 21 ASN H 1 30 VAL QG 5.000 . 7.400 2.832 2.460 3.219 . 0 0 "[ . 1 . 2]" 1
179 1 21 ASN HA 1 22 CYS QB 5.000 . 6.000 4.127 3.996 4.441 . 0 0 "[ . 1 . 2]" 1
180 1 21 ASN HA 1 29 CYS QB 5.000 . 6.000 5.328 5.053 5.486 . 0 0 "[ . 1 . 2]" 1
181 1 21 ASN QB 1 30 VAL QG 3.500 . 6.900 2.810 2.428 3.163 . 0 0 "[ . 1 . 2]" 1
182 1 21 ASN QD 1 22 CYS H 3.500 . 4.500 3.227 2.182 4.004 . 0 0 "[ . 1 . 2]" 1
183 1 21 ASN QB 1 22 CYS H 3.500 . 4.500 3.124 2.408 3.710 . 0 0 "[ . 1 . 2]" 1
184 1 22 CYS H 1 22 CYS QB 2.700 . 3.700 2.177 2.076 2.341 . 0 0 "[ . 1 . 2]" 1
185 1 21 ASN HA 1 22 CYS H 2.700 . 2.700 2.444 2.246 2.728 0.028 19 0 "[ . 1 . 2]" 1
186 1 22 CYS H 1 30 VAL QG 5.000 . 7.400 4.342 3.820 4.753 . 0 0 "[ . 1 . 2]" 1
187 1 14 THR MG 1 22 CYS H 5.000 . 6.000 4.323 3.644 5.037 . 0 0 "[ . 1 . 2]" 1
188 1 14 THR MG 1 22 CYS QB 5.000 . 7.000 2.515 1.794 3.823 0.006 14 0 "[ . 1 . 2]" 1
189 1 9 CYS QB 1 22 CYS QB 3.500 . 5.500 2.980 1.929 4.150 . 0 0 "[ . 1 . 2]" 1
190 1 22 CYS HA 1 29 CYS HA 2.700 . 2.700 1.967 1.771 2.179 0.029 11 0 "[ . 1 . 2]" 1
191 1 23 SER H 1 30 VAL QG 5.000 . 7.400 2.989 2.622 3.597 . 0 0 "[ . 1 . 2]" 1
192 1 23 SER H 1 28 TRP H 3.500 . 3.500 3.180 2.892 3.369 . 0 0 "[ . 1 . 2]" 1
193 1 23 SER H 1 27 LYS H 5.000 . 5.000 4.306 3.759 4.833 . 0 0 "[ . 1 . 2]" 1
194 1 23 SER H 1 28 TRP HD1 5.000 . 5.000 4.208 3.860 4.485 . 0 0 "[ . 1 . 2]" 1
195 1 23 SER H 1 29 CYS HA 5.000 . 5.000 3.382 2.640 3.850 . 0 0 "[ . 1 . 2]" 1
196 1 23 SER H 1 23 SER QB 2.700 . 3.700 2.196 2.039 2.590 . 0 0 "[ . 1 . 2]" 1
197 1 22 CYS QB 1 23 SER H 5.000 . 6.000 3.538 2.947 3.786 . 0 0 "[ . 1 . 2]" 1
198 1 22 CYS HA 1 23 SER H 2.700 . 2.700 2.234 2.185 2.303 . 0 0 "[ . 1 . 2]" 1
199 1 23 SER H 1 26 TRP QB 5.000 . 6.000 3.914 3.474 4.225 . 0 0 "[ . 1 . 2]" 1
200 1 23 SER HA 1 24 PRO QD 3.500 . 4.500 1.980 1.947 2.023 . 0 0 "[ . 1 . 2]" 1
201 1 23 SER HA 1 26 TRP QB 5.000 . 6.000 4.665 4.367 4.927 . 0 0 "[ . 1 . 2]" 1
202 1 23 SER QB 1 26 TRP QB 3.500 . 5.500 1.917 1.670 2.259 0.130 9 0 "[ . 1 . 2]" 1
203 1 24 PRO HA 1 24 PRO QG 3.500 . 4.500 3.513 3.508 3.519 . 0 0 "[ . 1 . 2]" 1
204 1 24 PRO HA 1 24 PRO QD 3.500 . 4.500 3.426 3.389 3.455 . 0 0 "[ . 1 . 2]" 1
205 1 24 PRO HA 1 25 THR H 3.500 . 3.500 3.533 3.499 3.577 0.077 5 0 "[ . 1 . 2]" 1
206 1 24 PRO QD 1 25 THR H 3.500 . 4.500 2.506 2.358 2.618 . 0 0 "[ . 1 . 2]" 1
207 1 25 THR H 1 25 THR HB 3.500 . 3.500 2.493 2.241 3.070 . 0 0 "[ . 1 . 2]" 1
208 1 24 PRO QB 1 25 THR H 3.500 . 4.500 3.282 2.911 3.468 . 0 0 "[ . 1 . 2]" 1
209 1 24 PRO QG 1 25 THR H 3.500 . 4.500 2.557 2.147 2.828 . 0 0 "[ . 1 . 2]" 1
210 1 25 THR HA 1 25 THR MG 3.500 . 4.500 2.414 2.230 3.206 . 0 0 "[ . 1 . 2]" 1
211 1 25 THR HA 1 26 TRP H 3.500 . 3.500 3.542 3.495 3.566 0.066 18 0 "[ . 1 . 2]" 1
212 1 25 THR HB 1 26 TRP H 5.000 . 5.000 2.852 2.429 4.177 . 0 0 "[ . 1 . 2]" 1
213 1 26 TRP H 1 26 TRP QB 2.700 . 3.700 2.429 2.365 2.479 . 0 0 "[ . 1 . 2]" 1
214 1 26 TRP HA 1 26 TRP HE1 6.000 . 6.000 4.980 4.633 5.563 . 0 0 "[ . 1 . 2]" 1
215 1 25 THR HB 1 26 TRP HE1 5.000 . 5.000 3.562 2.977 5.060 0.060 7 0 "[ . 1 . 2]" 1
216 1 25 THR MG 1 26 TRP HE1 3.500 . 4.500 3.309 2.297 3.648 . 0 0 "[ . 1 . 2]" 1
217 1 23 SER QB 1 26 TRP HE1 5.000 . 6.000 4.980 4.073 5.429 . 0 0 "[ . 1 . 2]" 1
218 1 23 SER QB 1 26 TRP HD1 5.000 . 6.000 3.614 1.707 4.700 0.093 5 0 "[ . 1 . 2]" 1
219 1 26 TRP HA 1 26 TRP HD1 5.000 . 5.000 2.915 2.116 4.365 . 0 0 "[ . 1 . 2]" 1
220 1 25 THR HB 1 26 TRP HD1 5.000 . 5.000 3.204 2.591 4.968 . 0 0 "[ . 1 . 2]" 1
221 1 25 THR MG 1 26 TRP HD1 5.000 . 6.000 3.121 2.293 4.139 . 0 0 "[ . 1 . 2]" 1
222 1 25 THR MG 1 26 TRP HA 5.000 . 6.000 3.770 3.477 4.009 . 0 0 "[ . 1 . 2]" 1
223 1 26 TRP HA 1 27 LYS H 3.500 . 3.500 3.465 3.428 3.517 0.017 9 0 "[ . 1 . 2]" 1
224 1 27 LYS H 1 27 LYS QB 3.500 . 4.500 3.031 2.916 3.253 . 0 0 "[ . 1 . 2]" 1
225 1 26 TRP QB 1 27 LYS H 3.500 . 4.500 2.990 2.714 3.122 . 0 0 "[ . 1 . 2]" 1
226 1 26 TRP H 1 27 LYS H 2.700 . 2.700 2.344 2.159 2.571 . 0 0 "[ . 1 . 2]" 1
227 1 27 LYS H 1 28 TRP H 3.500 . 3.500 2.786 2.706 2.863 . 0 0 "[ . 1 . 2]" 1
228 1 27 LYS H 1 27 LYS QD 5.000 . 6.000 4.007 2.772 5.132 . 0 0 "[ . 1 . 2]" 1
229 1 27 LYS HA 1 27 LYS QD 3.500 . 4.500 2.375 1.873 3.547 . 0 0 "[ . 1 . 2]" 1
230 1 27 LYS HA 1 27 LYS QG 2.700 . 3.700 2.360 1.989 2.755 . 0 0 "[ . 1 . 2]" 1
231 1 27 LYS QB 1 27 LYS QD 2.700 . 4.700 2.194 1.882 2.418 . 0 0 "[ . 1 . 2]" 1
232 1 26 TRP QB 1 28 TRP H 5.000 . 6.000 2.613 2.466 2.882 . 0 0 "[ . 1 . 2]" 1
233 1 27 LYS HA 1 28 TRP H 3.500 . 3.500 3.190 2.984 3.276 . 0 0 "[ . 1 . 2]" 1
234 1 28 TRP H 1 28 TRP QB 3.500 . 4.500 3.058 2.938 3.230 . 0 0 "[ . 1 . 2]" 1
235 1 27 LYS QB 1 28 TRP H 3.500 . 4.500 3.649 3.548 3.817 . 0 0 "[ . 1 . 2]" 1
236 1 27 LYS QD 1 28 TRP H 5.000 . 6.000 4.894 4.521 5.179 . 0 0 "[ . 1 . 2]" 1
237 1 27 LYS QG 1 28 TRP H 5.000 . 6.000 4.718 4.499 4.925 . 0 0 "[ . 1 . 2]" 1
238 1 23 SER QB 1 28 TRP H 3.500 . 4.500 3.015 2.755 3.504 . 0 0 "[ . 1 . 2]" 1
239 1 28 TRP QB 1 28 TRP HE3 2.700 . 3.700 2.413 2.397 2.427 . 0 0 "[ . 1 . 2]" 1
240 1 26 TRP QB 1 28 TRP HE3 3.500 . 4.500 3.709 3.228 3.963 . 0 0 "[ . 1 . 2]" 1
241 1 6 MET QB 1 28 TRP HE3 5.000 . 6.000 5.289 5.065 5.441 . 0 0 "[ . 1 . 2]" 1
242 1 23 SER QB 1 28 TRP HE3 6.000 . 7.000 6.119 5.563 6.306 . 0 0 "[ . 1 . 2]" 1
243 1 28 TRP HA 1 28 TRP HE3 5.000 . 5.000 4.832 4.781 4.871 . 0 0 "[ . 1 . 2]" 1
244 1 26 TRP QB 1 28 TRP HE1 5.000 . 6.000 3.129 2.877 3.363 . 0 0 "[ . 1 . 2]" 1
245 1 26 TRP HE3 1 28 TRP HE1 5.000 . 5.000 3.212 1.870 5.012 0.012 18 0 "[ . 1 . 2]" 1
246 1 6 MET QG 1 28 TRP HE1 5.000 . 6.000 3.930 2.901 5.250 . 0 0 "[ . 1 . 2]" 1
247 1 28 TRP HE1 1 30 VAL QG 3.500 . 5.900 1.891 1.778 1.957 0.022 2 0 "[ . 1 . 2]" 1
248 1 23 SER QB 1 28 TRP HE1 5.000 . 6.000 4.034 3.700 4.388 . 0 0 "[ . 1 . 2]" 1
249 1 6 MET ME 1 28 TRP HE1 5.000 . 7.400 4.470 3.206 5.520 . 0 0 "[ . 1 . 2]" 1
250 1 28 TRP HD1 1 29 CYS HA 5.000 . 5.000 3.768 3.565 3.904 . 0 0 "[ . 1 . 2]" 1
251 1 28 TRP HD1 1 30 VAL HA 5.000 3.300 5.000 3.724 3.394 4.067 . 0 0 "[ . 1 . 2]" 1
252 1 23 SER QB 1 28 TRP HD1 3.500 . 4.500 3.833 3.513 4.076 . 0 0 "[ . 1 . 2]" 1
253 1 6 MET QB 1 28 TRP HD1 6.000 . 7.000 5.049 4.703 5.384 . 0 0 "[ . 1 . 2]" 1
254 1 28 TRP HD1 1 30 VAL QG 3.500 . 5.900 1.994 1.753 2.194 0.047 16 0 "[ . 1 . 2]" 1
255 1 8 GLY QA 1 28 TRP HA 2.700 . 3.700 2.746 1.902 3.103 . 0 0 "[ . 1 . 2]" 1
256 1 28 TRP HA 1 29 CYS QB 5.000 . 6.000 4.199 4.004 4.504 . 0 0 "[ . 1 . 2]" 1
257 1 27 LYS QB 1 28 TRP HA 5.000 . 6.000 4.407 4.259 4.651 . 0 0 "[ . 1 . 2]" 1
258 1 9 CYS H 1 29 CYS H 6.000 . 6.000 4.019 3.401 4.722 . 0 0 "[ . 1 . 2]" 1
259 1 28 TRP HD1 1 29 CYS H 5.000 . 5.000 3.349 3.148 3.538 . 0 0 "[ . 1 . 2]" 1
260 1 28 TRP QB 1 29 CYS H 2.700 . 3.700 2.591 2.427 2.881 . 0 0 "[ . 1 . 2]" 1
261 1 28 TRP H 1 29 CYS H 5.000 . 5.000 4.474 4.352 4.525 . 0 0 "[ . 1 . 2]" 1
262 1 28 TRP HA 1 29 CYS H 2.700 . 2.700 2.421 2.328 2.514 . 0 0 "[ . 1 . 2]" 1
263 1 8 GLY QA 1 29 CYS H 5.000 . 6.000 4.180 3.578 4.633 . 0 0 "[ . 1 . 2]" 1
264 1 29 CYS H 1 29 CYS QB 3.500 . 4.500 2.124 1.983 2.276 . 0 0 "[ . 1 . 2]" 1
265 1 22 CYS QB 1 29 CYS H 5.000 . 6.000 5.172 4.865 5.436 . 0 0 "[ . 1 . 2]" 1
266 1 7 ALA H 1 29 CYS H 3.500 . 3.500 2.765 2.348 3.100 . 0 0 "[ . 1 . 2]" 1
267 1 7 ALA MB 1 29 CYS H 5.000 . 6.000 2.745 1.901 3.172 . 0 0 "[ . 1 . 2]" 1
268 1 7 ALA HA 1 29 CYS H 5.000 . 5.000 4.398 4.110 4.895 . 0 0 "[ . 1 . 2]" 1
269 1 8 GLY H 1 29 CYS H 5.000 . 5.000 4.569 3.862 4.892 . 0 0 "[ . 1 . 2]" 1
270 1 22 CYS QB 1 29 CYS HA 3.500 . 4.500 3.749 3.416 4.058 . 0 0 "[ . 1 . 2]" 1
271 1 29 CYS HA 1 30 VAL QG 5.000 . 7.400 3.153 3.073 3.252 . 0 0 "[ . 1 . 2]" 1
272 1 28 TRP HA 1 29 CYS HA 5.000 . 5.000 4.384 4.368 4.424 . 0 0 "[ . 1 . 2]" 1
273 1 23 SER H 1 30 VAL H 5.000 . 5.000 4.204 3.648 4.635 . 0 0 "[ . 1 . 2]" 1
274 1 29 CYS H 1 30 VAL H 5.000 . 5.000 4.632 4.583 4.663 . 0 0 "[ . 1 . 2]" 1
275 1 30 VAL H 1 31 TYR H 5.000 . 5.000 4.433 4.352 4.515 . 0 0 "[ . 1 . 2]" 1
276 1 21 ASN HA 1 30 VAL H 5.000 . 5.000 4.440 4.312 4.585 . 0 0 "[ . 1 . 2]" 1
277 1 20 TYR QB 1 30 VAL H 3.500 . 4.500 3.592 3.245 3.718 . 0 0 "[ . 1 . 2]" 1
278 1 20 TYR QD 1 30 VAL H 5.000 . 7.400 4.228 3.630 5.232 . 0 0 "[ . 1 . 2]" 1
279 1 28 TRP HD1 1 30 VAL H 5.000 . 5.000 4.063 3.847 4.253 . 0 0 "[ . 1 . 2]" 1
280 1 29 CYS HA 1 30 VAL H 2.700 . 2.700 2.235 2.193 2.298 . 0 0 "[ . 1 . 2]" 1
281 1 29 CYS QB 1 30 VAL H 3.500 . 4.500 3.381 2.936 3.678 . 0 0 "[ . 1 . 2]" 1
282 1 30 VAL H 1 30 VAL QG 3.500 . 5.900 2.030 1.896 2.176 . 0 0 "[ . 1 . 2]" 1
283 1 5 LEU QD 1 30 VAL H 5.000 . 7.400 4.982 4.162 5.561 . 0 0 "[ . 1 . 2]" 1
284 1 5 LEU QD 1 30 VAL HA 3.500 . 5.900 2.635 1.918 3.585 . 0 0 "[ . 1 . 2]" 1
285 1 5 LEU QD 1 30 VAL HB 5.000 . 7.400 3.323 2.820 4.221 . 0 0 "[ . 1 . 2]" 1
286 1 20 TYR QD 1 31 TYR H 5.000 . 7.400 3.717 3.183 4.996 . 0 0 "[ . 1 . 2]" 1
287 1 20 TYR QE 1 31 TYR H 5.000 . 7.400 4.276 3.499 5.372 . 0 0 "[ . 1 . 2]" 1
288 1 31 TYR H 1 31 TYR QD 5.000 . 7.400 3.445 2.052 4.191 . 0 0 "[ . 1 . 2]" 1
289 1 31 TYR H 1 31 TYR QB 3.500 . 4.500 2.234 1.954 2.618 . 0 0 "[ . 1 . 2]" 1
290 1 30 VAL HB 1 31 TYR H 2.700 . 2.700 2.292 2.047 2.655 . 0 0 "[ . 1 . 2]" 1
291 1 30 VAL QG 1 31 TYR H 5.000 . 7.400 3.045 2.812 3.291 . 0 0 "[ . 1 . 2]" 1
292 1 20 TYR HA 1 31 TYR H 5.000 . 5.000 4.713 4.531 4.896 . 0 0 "[ . 1 . 2]" 1
293 1 30 VAL HA 1 31 TYR H 2.700 . 2.700 2.622 2.449 2.752 0.052 1 0 "[ . 1 . 2]" 1
294 1 5 LEU QD 1 31 TYR H 3.500 . 5.900 2.706 1.993 3.455 . 0 0 "[ . 1 . 2]" 1
295 1 20 TYR HA 1 31 TYR QD 3.500 . 5.900 4.747 3.524 5.565 . 0 0 "[ . 1 . 2]" 1
296 1 31 TYR HA 1 31 TYR QD 3.500 . 5.900 2.827 1.763 3.722 0.037 6 0 "[ . 1 . 2]" 1
297 1 31 TYR QB 1 31 TYR QD 2.700 . 6.100 2.166 2.150 2.258 . 0 0 "[ . 1 . 2]" 1
298 1 5 LEU QD 1 31 TYR QE 5.000 . 9.800 4.372 2.456 5.605 . 0 0 "[ . 1 . 2]" 1
299 1 31 TYR HA 1 31 TYR QE 5.000 . 7.400 4.742 4.116 5.634 . 0 0 "[ . 1 . 2]" 1
300 1 30 VAL QG 1 31 TYR QB 5.000 . 8.400 4.124 3.749 4.518 . 0 0 "[ . 1 . 2]" 1
301 1 31 TYR HA 1 32 ALA H 3.500 . 3.500 2.295 2.198 2.544 . 0 0 "[ . 1 . 2]" 1
302 1 31 TYR QD 1 32 ALA H 3.500 . 5.900 3.188 2.602 3.663 . 0 0 "[ . 1 . 2]" 1
303 1 20 TYR QD 1 32 ALA H 5.000 . 7.400 3.919 2.891 4.664 . 0 0 "[ . 1 . 2]" 1
304 1 20 TYR HA 1 32 ALA H 3.500 . 3.500 2.968 2.257 3.506 0.006 15 0 "[ . 1 . 2]" 1
305 1 19 GLY QA 1 32 ALA H 5.000 . 6.000 4.020 3.742 5.038 . 0 0 "[ . 1 . 2]" 1
306 1 31 TYR QB 1 32 ALA H 3.500 . 4.500 3.360 2.399 3.863 . 0 0 "[ . 1 . 2]" 1
307 1 32 ALA H 1 32 ALA MB 2.700 . 3.700 2.249 2.098 2.482 . 0 0 "[ . 1 . 2]" 1
308 1 32 ALA HA 1 33 ARG H 2.700 . 2.700 2.354 2.195 2.770 0.070 5 0 "[ . 1 . 2]" 1
309 1 33 ARG H 1 33 ARG QB 3.500 . 4.500 2.540 2.015 3.183 . 0 0 "[ . 1 . 2]" 1
310 1 33 ARG HA 1 34 PRO QD 3.500 . 4.500 2.270 1.934 3.538 . 0 0 "[ . 1 . 2]" 1
311 1 32 ALA MB 1 33 ARG QB 5.000 . 7.000 4.323 2.980 4.973 . 0 0 "[ . 1 . 2]" 1
312 1 34 PRO HA 1 34 PRO QG 3.500 . 4.500 3.512 3.507 3.523 . 0 0 "[ . 1 . 2]" 1
313 1 33 ARG QB 1 34 PRO QD 5.000 . 7.000 3.094 1.794 3.849 0.006 20 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 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 2 CYS SG 1 17 CYS SG 2.020 . 2.040 2.020 2.018 2.022 . 0 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 17 CYS CB 2.990 2.490 3.490 3.024 3.011 3.031 . 0 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 17 CYS SG 2.990 2.490 3.490 3.024 3.012 3.031 . 0 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 22 CYS SG 2.020 . 2.040 2.019 2.017 2.022 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 22 CYS CB 2.990 2.490 3.490 3.025 3.011 3.037 . 0 0 "[ . 1 . 2]" 2
6 1 9 CYS CB 1 22 CYS SG 2.990 2.490 3.490 3.025 3.014 3.037 . 0 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 29 CYS SG 2.020 . 2.040 2.020 2.017 2.021 . 0 0 "[ . 1 . 2]" 2
8 1 16 CYS SG 1 29 CYS CB 2.990 2.490 3.490 3.022 3.009 3.030 . 0 0 "[ . 1 . 2]" 2
9 1 16 CYS CB 1 29 CYS SG 2.990 2.490 3.490 3.030 3.019 3.040 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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