NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376148 |
1ff7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ff7
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 142
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.887
_Distance_constraint_stats_list.Viol_max 0.043
_Distance_constraint_stats_list.Viol_rms 0.0008
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0222
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 0.044 0.043 12 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ILE 0.044 0.043 12 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ASP 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 SER HA 1 1 SER QB 2.700 . 2.700 2.275 2.195 2.407 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HA 1 2 ASP QB 6.000 . 6.000 4.598 3.894 5.347 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASP QB 1 3 GLY H 5.000 . 5.000 3.208 1.931 3.925 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASP QB 1 21 LEU MD1 6.000 . 6.500 4.229 2.542 4.827 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASP QB 1 21 LEU MD2 6.000 . 6.500 4.701 3.930 4.826 . 0 0 "[ . 1 . 2]" 1
6 1 5 GLN HA 1 5 GLN QB 2.700 . 2.700 2.425 2.383 2.498 . 0 0 "[ . 1 . 2]" 1
7 1 5 GLN HA 1 5 GLN QG 3.300 . 3.300 2.361 2.075 2.659 . 0 0 "[ . 1 . 2]" 1
8 1 5 GLN HA 1 24 TYR QD 5.000 . 5.000 4.165 3.553 4.457 . 0 0 "[ . 1 . 2]" 1
9 1 5 GLN HA 1 24 TYR QE 6.000 . 6.000 5.102 4.303 5.358 . 0 0 "[ . 1 . 2]" 1
10 1 5 GLN QB 1 6 CYS H 5.000 . 5.000 3.054 2.169 3.729 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLN QB 1 23 SER HA 5.000 . 5.000 3.630 2.734 4.488 . 0 0 "[ . 1 . 2]" 1
12 1 5 GLN QB 1 24 TYR HB3 5.000 . 5.000 2.225 1.897 2.859 . 0 0 "[ . 1 . 2]" 1
13 1 5 GLN QB 1 24 TYR HB2 5.000 . 5.000 3.683 2.923 4.417 . 0 0 "[ . 1 . 2]" 1
14 1 5 GLN QB 1 24 TYR QD 5.000 . 5.000 2.010 1.842 2.759 . 0 0 "[ . 1 . 2]" 1
15 1 5 GLN QB 1 24 TYR QE 6.000 . 6.000 3.603 2.928 4.762 . 0 0 "[ . 1 . 2]" 1
16 1 5 GLN QG 1 23 SER HA 5.000 . 5.000 2.982 2.164 4.032 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLN QG 1 24 TYR QD 5.000 . 5.000 2.855 1.897 3.939 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLN QG 1 24 TYR QE 6.000 . 6.000 4.103 2.140 4.768 . 0 0 "[ . 1 . 2]" 1
19 1 5 GLN H 1 5 GLN QB 3.300 . 3.300 2.403 2.036 2.828 . 0 0 "[ . 1 . 2]" 1
20 1 6 CYS HA 1 10 PRO QD 5.000 . 5.000 2.337 1.912 3.194 . 0 0 "[ . 1 . 2]" 1
21 1 9 SER HA 1 9 SER QB 2.700 . 2.700 2.340 2.190 2.405 . 0 0 "[ . 1 . 2]" 1
22 1 9 SER HA 1 10 PRO QD 5.000 . 5.000 2.241 2.021 2.498 . 0 0 "[ . 1 . 2]" 1
23 1 9 SER QB 1 10 PRO QD 6.000 . 6.000 3.830 3.727 3.873 . 0 0 "[ . 1 . 2]" 1
24 1 9 SER QB 1 11 CYS H 6.000 . 6.000 4.597 3.935 5.310 . 0 0 "[ . 1 . 2]" 1
25 1 10 PRO HB2 1 24 TYR QD 6.000 . 6.000 4.761 3.991 5.223 . 0 0 "[ . 1 . 2]" 1
26 1 10 PRO HB3 1 24 TYR QD 6.000 . 6.000 5.218 4.644 5.364 . 0 0 "[ . 1 . 2]" 1
27 1 10 PRO HB2 1 24 TYR QE 6.000 . 6.000 3.214 2.270 3.709 . 0 0 "[ . 1 . 2]" 1
28 1 10 PRO HB3 1 24 TYR QE 6.000 . 6.000 4.003 3.229 4.650 . 0 0 "[ . 1 . 2]" 1
29 1 10 PRO HG3 1 24 TYR QD 5.000 . 5.000 3.900 3.446 4.246 . 0 0 "[ . 1 . 2]" 1
30 1 10 PRO HG2 1 24 TYR QD 5.000 . 5.000 3.756 3.068 4.391 . 0 0 "[ . 1 . 2]" 1
31 1 10 PRO HG3 1 24 TYR QE 5.000 . 5.000 3.583 2.603 4.454 . 0 0 "[ . 1 . 2]" 1
32 1 10 PRO HG2 1 24 TYR QE 5.000 . 5.000 3.212 2.414 3.939 . 0 0 "[ . 1 . 2]" 1
33 1 11 CYS HA 1 24 TYR QE 6.000 . 6.000 4.836 4.113 5.353 . 0 0 "[ . 1 . 2]" 1
34 1 11 CYS HB2 1 17 CYS QB 5.000 . 5.000 3.051 2.455 3.686 . 0 0 "[ . 1 . 2]" 1
35 1 12 GLN QB 1 13 ASN HD21 6.000 . 6.000 3.848 2.216 5.244 . 0 0 "[ . 1 . 2]" 1
36 1 12 GLN QB 1 13 ASN HD22 6.000 . 6.000 4.264 3.443 5.250 . 0 0 "[ . 1 . 2]" 1
37 1 12 GLN QB 1 13 ASN H 5.000 . 5.000 2.348 1.932 2.984 . 0 0 "[ . 1 . 2]" 1
38 1 12 GLN QB 1 38 GLU HA 5.000 . 5.000 3.128 2.118 4.468 . 0 0 "[ . 1 . 2]" 1
39 1 13 ASN HB3 1 32 PHE QD 6.000 . 6.000 3.013 2.273 3.829 . 0 0 "[ . 1 . 2]" 1
40 1 13 ASN HB3 1 32 PHE QE 6.000 . 6.000 2.743 2.058 3.446 . 0 0 "[ . 1 . 2]" 1
41 1 13 ASN HB2 1 32 PHE QD 6.000 . 6.000 3.501 2.865 4.046 . 0 0 "[ . 1 . 2]" 1
42 1 13 ASN HB2 1 32 PHE QE 6.000 . 6.000 4.044 3.557 4.585 . 0 0 "[ . 1 . 2]" 1
43 1 13 ASN HD21 1 32 PHE QD 5.000 . 5.000 2.909 2.336 4.028 . 0 0 "[ . 1 . 2]" 1
44 1 13 ASN HD21 1 32 PHE QE 5.000 . 5.000 3.837 3.234 4.458 . 0 0 "[ . 1 . 2]" 1
45 1 16 SER HA 1 17 CYS QB 5.000 . 5.000 4.079 3.909 4.420 . 0 0 "[ . 1 . 2]" 1
46 1 16 SER HB3 1 27 PHE QD 6.000 . 6.000 3.694 3.014 4.433 . 0 0 "[ . 1 . 2]" 1
47 1 16 SER HB2 1 27 PHE QD 5.000 . 5.000 3.553 3.064 4.103 . 0 0 "[ . 1 . 2]" 1
48 1 17 CYS HA 1 17 CYS QB 2.700 . 2.700 2.362 2.199 2.426 . 0 0 "[ . 1 . 2]" 1
49 1 17 CYS QB 1 18 LYS H 5.000 . 5.000 3.596 3.139 3.888 . 0 0 "[ . 1 . 2]" 1
50 1 17 CYS QB 1 26 CYS HA 5.000 . 5.000 4.073 3.503 4.490 . 0 0 "[ . 1 . 2]" 1
51 1 17 CYS H 1 17 CYS QB 2.700 . 2.700 2.263 2.080 2.501 . 0 0 "[ . 1 . 2]" 1
52 1 18 LYS HB2 1 27 PHE QD 6.000 . 6.000 2.789 1.998 3.514 . 0 0 "[ . 1 . 2]" 1
53 1 18 LYS HB3 1 27 PHE QD 6.000 . 6.000 4.192 3.107 5.053 . 0 0 "[ . 1 . 2]" 1
54 1 18 LYS HB3 1 27 PHE QE 5.000 . 5.000 2.736 2.213 3.243 . 0 0 "[ . 1 . 2]" 1
55 1 18 LYS HB2 1 27 PHE QE 5.000 . 5.000 2.371 2.038 2.753 . 0 0 "[ . 1 . 2]" 1
56 1 18 LYS QD 1 27 PHE QE 6.000 . 6.000 2.283 1.911 3.140 . 0 0 "[ . 1 . 2]" 1
57 1 18 LYS QD 1 27 PHE HZ 5.000 . 5.000 3.687 2.592 4.459 . 0 0 "[ . 1 . 2]" 1
58 1 18 LYS QG 1 27 PHE QE 6.000 . 6.000 3.274 1.989 3.933 . 0 0 "[ . 1 . 2]" 1
59 1 18 LYS QG 1 27 PHE HZ 6.000 . 6.000 4.943 3.817 5.350 . 0 0 "[ . 1 . 2]" 1
60 1 18 LYS H 1 24 TYR QD 6.000 . 6.000 3.888 3.531 4.615 . 0 0 "[ . 1 . 2]" 1
61 1 20 GLN HA 1 20 GLN QG 3.300 . 3.300 2.418 2.095 2.648 . 0 0 "[ . 1 . 2]" 1
62 1 20 GLN QG 1 24 TYR HA 5.000 . 5.000 3.526 3.216 3.979 . 0 0 "[ . 1 . 2]" 1
63 1 20 GLN QG 1 25 ILE HB 5.000 . 5.000 2.679 1.941 3.268 . 0 0 "[ . 1 . 2]" 1
64 1 20 GLN QG 1 25 ILE MD 6.000 . 6.500 3.216 2.476 3.881 . 0 0 "[ . 1 . 2]" 1
65 1 20 GLN QG 1 25 ILE HG13 6.000 . 6.000 4.928 4.264 5.348 . 0 0 "[ . 1 . 2]" 1
66 1 20 GLN QG 1 25 ILE HG12 6.000 . 6.000 4.412 3.939 4.782 . 0 0 "[ . 1 . 2]" 1
67 1 20 GLN QG 1 25 ILE MG 6.000 . 6.500 1.902 1.757 2.018 0.043 12 0 "[ . 1 . 2]" 1
68 1 20 GLN QG 1 25 ILE H 6.000 . 6.000 3.656 3.400 3.958 . 0 0 "[ . 1 . 2]" 1
69 1 20 GLN H 1 20 GLN QG 5.000 . 5.000 3.060 2.736 3.411 . 0 0 "[ . 1 . 2]" 1
70 1 22 GLN HA 1 22 GLN QG 3.300 . 3.300 2.234 2.009 2.582 . 0 0 "[ . 1 . 2]" 1
71 1 23 SER HA 1 24 TYR QD 5.000 . 5.000 3.397 2.833 3.824 . 0 0 "[ . 1 . 2]" 1
72 1 23 SER HA 1 24 TYR QE 6.000 . 6.000 4.918 4.474 5.349 . 0 0 "[ . 1 . 2]" 1
73 1 23 SER QB 1 24 TYR QD 6.000 . 6.000 3.718 3.176 4.514 . 0 0 "[ . 1 . 2]" 1
74 1 23 SER QB 1 24 TYR H 5.000 . 5.000 2.171 1.960 2.740 . 0 0 "[ . 1 . 2]" 1
75 1 24 TYR HB3 1 24 TYR QD 3.300 . 3.300 2.409 2.347 2.515 . 0 0 "[ . 1 . 2]" 1
76 1 24 TYR HB2 1 24 TYR QD 3.300 . 3.300 2.425 2.337 2.502 . 0 0 "[ . 1 . 2]" 1
77 1 24 TYR QD 1 25 ILE HA 5.000 . 5.000 3.288 3.010 3.746 . 0 0 "[ . 1 . 2]" 1
78 1 24 TYR QD 1 25 ILE H 5.000 . 5.000 2.594 2.503 2.854 . 0 0 "[ . 1 . 2]" 1
79 1 24 TYR QD 1 26 CYS HA 6.000 . 6.000 4.357 4.039 4.555 . 0 0 "[ . 1 . 2]" 1
80 1 24 TYR QD 1 26 CYS H 5.000 . 5.000 3.852 3.359 4.409 . 0 0 "[ . 1 . 2]" 1
81 1 24 TYR QD 1 36 ASN HD21 6.000 . 6.000 5.114 4.696 5.352 . 0 0 "[ . 1 . 2]" 1
82 1 24 TYR HB3 1 24 TYR QE 5.000 . 5.000 4.446 4.429 4.473 . 0 0 "[ . 1 . 2]" 1
83 1 24 TYR HB2 1 24 TYR QE 5.000 . 5.000 4.451 4.425 4.470 . 0 0 "[ . 1 . 2]" 1
84 1 24 TYR QE 1 25 ILE HA 6.000 . 6.000 4.481 4.336 4.739 . 0 0 "[ . 1 . 2]" 1
85 1 24 TYR QE 1 25 ILE H 6.000 . 6.000 4.887 4.821 5.009 . 0 0 "[ . 1 . 2]" 1
86 1 24 TYR QE 1 26 CYS HA 6.000 . 6.000 5.157 4.713 5.351 . 0 0 "[ . 1 . 2]" 1
87 1 24 TYR QE 1 26 CYS H 6.000 . 6.000 4.332 3.870 4.860 . 0 0 "[ . 1 . 2]" 1
88 1 24 TYR QE 1 36 ASN HA 6.000 . 6.000 4.302 3.640 4.785 . 0 0 "[ . 1 . 2]" 1
89 1 24 TYR H 1 24 TYR QD 5.000 . 5.000 2.436 2.198 2.813 . 0 0 "[ . 1 . 2]" 1
90 1 24 TYR H 1 24 TYR QE 5.000 . 5.000 3.830 3.777 4.000 . 0 0 "[ . 1 . 2]" 1
91 1 25 ILE MD 1 27 PHE QD 6.000 . 6.500 4.548 4.097 4.827 . 0 0 "[ . 1 . 2]" 1
92 1 25 ILE MD 1 27 PHE QE 6.000 . 6.500 3.282 2.606 3.823 . 0 0 "[ . 1 . 2]" 1
93 1 25 ILE MG 1 27 PHE QD 6.000 . 6.500 3.271 2.650 4.169 . 0 0 "[ . 1 . 2]" 1
94 1 25 ILE MG 1 27 PHE QE 6.000 . 6.500 2.136 1.830 2.952 . 0 0 "[ . 1 . 2]" 1
95 1 27 PHE HB2 1 27 PHE QE 5.000 . 5.000 4.437 4.416 4.482 . 0 0 "[ . 1 . 2]" 1
96 1 27 PHE H 1 27 PHE QD 5.000 . 5.000 2.569 2.180 3.072 . 0 0 "[ . 1 . 2]" 1
97 1 28 CYS HB3 1 32 PHE QD 6.000 . 6.000 4.199 3.371 4.669 . 0 0 "[ . 1 . 2]" 1
98 1 29 LEU QB 1 31 ALA H 5.000 . 5.000 2.390 2.284 2.496 . 0 0 "[ . 1 . 2]" 1
99 1 29 LEU QB 1 32 PHE QD 5.000 . 5.000 1.980 1.859 2.138 . 0 0 "[ . 1 . 2]" 1
100 1 29 LEU QB 1 32 PHE QE 6.000 . 6.000 3.294 3.010 3.628 . 0 0 "[ . 1 . 2]" 1
101 1 29 LEU QD 1 32 PHE QD 6.000 . 8.500 2.900 1.963 3.320 . 0 0 "[ . 1 . 2]" 1
102 1 29 LEU QD 1 32 PHE QE 6.000 . 8.500 2.683 2.408 3.010 . 0 0 "[ . 1 . 2]" 1
103 1 29 LEU HG 1 32 PHE QD 6.000 . 6.000 4.511 4.017 4.975 . 0 0 "[ . 1 . 2]" 1
104 1 29 LEU HG 1 32 PHE QE 6.000 . 6.000 5.291 5.004 5.382 . 0 0 "[ . 1 . 2]" 1
105 1 29 LEU H 1 32 PHE QD 5.000 . 5.000 3.430 2.543 3.698 . 0 0 "[ . 1 . 2]" 1
106 1 31 ALA MB 1 32 PHE QD 6.000 . 6.500 2.732 2.448 3.684 . 0 0 "[ . 1 . 2]" 1
107 1 31 ALA MB 1 32 PHE QE 6.000 . 6.500 3.094 2.716 4.150 . 0 0 "[ . 1 . 2]" 1
108 1 31 ALA H 1 32 PHE QD 5.000 . 5.000 2.947 2.607 4.144 . 0 0 "[ . 1 . 2]" 1
109 1 32 PHE HA 1 33 GLU QB 5.000 . 5.000 3.829 3.716 4.282 . 0 0 "[ . 1 . 2]" 1
110 1 32 PHE HB2 1 32 PHE QD 3.300 . 3.300 2.459 2.306 2.561 . 0 0 "[ . 1 . 2]" 1
111 1 32 PHE QD 1 33 GLU H 6.000 . 6.000 3.575 3.152 4.099 . 0 0 "[ . 1 . 2]" 1
112 1 32 PHE QD 1 39 THR H 5.000 . 5.000 3.969 3.439 4.466 . 0 0 "[ . 1 . 2]" 1
113 1 32 PHE QD 1 40 HIS HA 5.000 . 5.000 3.025 2.057 3.567 . 0 0 "[ . 1 . 2]" 1
114 1 32 PHE QD 1 40 HIS QB 6.000 . 6.000 4.248 3.633 4.785 . 0 0 "[ . 1 . 2]" 1
115 1 32 PHE QD 1 40 HIS H 6.000 . 6.000 4.688 4.092 5.247 . 0 0 "[ . 1 . 2]" 1
116 1 32 PHE QD 1 41 LYS H 5.000 . 5.000 4.231 3.572 4.464 . 0 0 "[ . 1 . 2]" 1
117 1 32 PHE HB3 1 32 PHE QE 5.000 . 5.000 4.436 4.415 4.494 . 0 0 "[ . 1 . 2]" 1
118 1 32 PHE HB2 1 32 PHE QE 5.000 . 5.000 4.458 4.417 4.482 . 0 0 "[ . 1 . 2]" 1
119 1 32 PHE QE 1 40 HIS HA 5.000 . 5.000 3.706 2.916 4.149 . 0 0 "[ . 1 . 2]" 1
120 1 32 PHE QE 1 40 HIS QB 6.000 . 6.000 3.779 3.007 4.586 . 0 0 "[ . 1 . 2]" 1
121 1 32 PHE H 1 32 PHE QD 5.000 . 5.000 2.929 2.497 3.146 . 0 0 "[ . 1 . 2]" 1
122 1 32 PHE H 1 32 PHE QE 6.000 . 6.000 5.112 4.743 5.266 . 0 0 "[ . 1 . 2]" 1
123 1 32 PHE HZ 1 40 HIS QB 6.000 . 6.000 4.990 4.465 5.295 . 0 0 "[ . 1 . 2]" 1
124 1 33 GLU QB 1 34 GLY H 3.300 . 3.300 2.727 2.050 2.942 . 0 0 "[ . 1 . 2]" 1
125 1 33 GLU QB 1 39 THR HB 5.000 . 5.000 2.701 2.180 4.424 . 0 0 "[ . 1 . 2]" 1
126 1 33 GLU QB 1 39 THR MG 6.000 . 6.500 2.842 1.867 4.007 . 0 0 "[ . 1 . 2]" 1
127 1 33 GLU QB 1 41 LYS HA 5.000 . 5.000 4.206 3.326 4.487 . 0 0 "[ . 1 . 2]" 1
128 1 33 GLU QB 1 41 LYS HB3 5.000 . 5.000 4.256 3.434 4.465 . 0 0 "[ . 1 . 2]" 1
129 1 33 GLU QB 1 41 LYS HB2 5.000 . 5.000 3.911 2.321 4.471 . 0 0 "[ . 1 . 2]" 1
130 1 33 GLU QB 1 41 LYS QE 5.000 . 5.000 3.114 1.962 3.969 . 0 0 "[ . 1 . 2]" 1
131 1 33 GLU QB 1 41 LYS QG 5.000 . 6.000 1.930 1.823 2.147 . 0 0 "[ . 1 . 2]" 1
132 1 33 GLU QG 1 34 GLY H 3.300 . 3.300 2.168 1.954 2.956 . 0 0 "[ . 1 . 2]" 1
133 1 33 GLU QG 1 39 THR MG 6.000 . 6.500 3.901 2.116 4.822 . 0 0 "[ . 1 . 2]" 1
134 1 35 ARG HA 1 35 ARG QD 5.000 . 5.000 3.364 1.979 4.279 . 0 0 "[ . 1 . 2]" 1
135 1 35 ARG QG 1 36 ASN HD22 6.000 . 6.000 4.647 3.902 5.352 . 0 0 "[ . 1 . 2]" 1
136 1 39 THR HA 1 40 HIS QB 6.000 . 6.000 4.090 3.864 4.326 . 0 0 "[ . 1 . 2]" 1
137 1 39 THR MG 1 40 HIS QB 6.000 . 6.500 4.266 3.669 4.840 . 0 0 "[ . 1 . 2]" 1
138 1 40 HIS QB 1 42 ASP H 6.000 . 6.000 4.419 3.052 5.343 . 0 0 "[ . 1 . 2]" 1
139 1 40 HIS H 1 40 HIS QB 3.300 . 3.300 2.176 2.009 2.381 . 0 0 "[ . 1 . 2]" 1
140 1 41 LYS HB3 1 41 LYS QE 5.000 . 5.000 2.919 1.970 4.125 . 0 0 "[ . 1 . 2]" 1
141 1 41 LYS HB2 1 41 LYS QE 5.000 . 5.000 3.543 2.324 4.450 . 0 0 "[ . 1 . 2]" 1
142 1 41 LYS H 1 41 LYS QD 6.000 . 6.000 4.122 3.548 4.672 . 0 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 268
_Distance_constraint_stats_list.Viol_count 279
_Distance_constraint_stats_list.Viol_total 58.990
_Distance_constraint_stats_list.Viol_max 0.165
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0106
_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 1 SER 0.000 0.000 16 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLN 0.087 0.015 5 0 "[ . 1 . 2]"
1 6 CYS 0.459 0.068 11 0 "[ . 1 . 2]"
1 7 ALA 0.231 0.039 15 0 "[ . 1 . 2]"
1 8 SER 0.154 0.068 12 0 "[ . 1 . 2]"
1 9 SER 0.464 0.165 2 0 "[ . 1 . 2]"
1 10 PRO 0.121 0.020 3 0 "[ . 1 . 2]"
1 11 CYS 0.033 0.021 4 0 "[ . 1 . 2]"
1 12 GLN 0.194 0.020 3 0 "[ . 1 . 2]"
1 13 ASN 0.088 0.012 19 0 "[ . 1 . 2]"
1 14 GLY 0.042 0.010 18 0 "[ . 1 . 2]"
1 15 GLY 0.042 0.010 18 0 "[ . 1 . 2]"
1 16 SER 0.126 0.017 19 0 "[ . 1 . 2]"
1 17 CYS 0.089 0.068 11 0 "[ . 1 . 2]"
1 18 LYS 0.085 0.026 2 0 "[ . 1 . 2]"
1 19 ASP 0.289 0.022 18 0 "[ . 1 . 2]"
1 20 GLN 0.006 0.005 2 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 0.015 0.005 20 0 "[ . 1 . 2]"
1 24 TYR 0.256 0.024 10 0 "[ . 1 . 2]"
1 25 ILE 0.126 0.024 10 0 "[ . 1 . 2]"
1 26 CYS 0.070 0.021 4 0 "[ . 1 . 2]"
1 27 PHE 0.126 0.017 19 0 "[ . 1 . 2]"
1 28 CYS 0.093 0.027 16 0 "[ . 1 . 2]"
1 29 LEU 0.093 0.027 16 0 "[ . 1 . 2]"
1 30 PRO 0.001 0.001 5 0 "[ . 1 . 2]"
1 31 ALA 0.028 0.010 17 0 "[ . 1 . 2]"
1 32 PHE 0.456 0.047 19 0 "[ . 1 . 2]"
1 33 GLU 0.075 0.022 1 0 "[ . 1 . 2]"
1 34 GLY 0.057 0.022 1 0 "[ . 1 . 2]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ASN 0.158 0.017 17 0 "[ . 1 . 2]"
1 37 CYS 0.158 0.017 11 0 "[ . 1 . 2]"
1 38 GLU 0.113 0.016 5 0 "[ . 1 . 2]"
1 39 THR 0.204 0.068 5 0 "[ . 1 . 2]"
1 40 HIS 0.347 0.047 19 0 "[ . 1 . 2]"
1 41 LYS 0.146 0.134 9 0 "[ . 1 . 2]"
1 42 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ASP 0.146 0.134 9 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 SER HA 1 1 SER HG 2.700 . 3.700 3.442 2.548 3.700 0.000 16 0 "[ . 1 . 2]" 2
2 1 4 ASP HB2 1 5 GLN H 5.000 . 5.000 4.138 2.022 4.691 . 0 0 "[ . 1 . 2]" 2
3 1 4 ASP HB3 1 5 GLN H 5.000 . 5.000 3.848 2.620 4.484 . 0 0 "[ . 1 . 2]" 2
4 1 4 ASP HB3 1 7 ALA MB 5.000 . 5.500 3.645 2.375 4.581 . 0 0 "[ . 1 . 2]" 2
5 1 4 ASP HB2 1 7 ALA MB 5.000 . 5.500 4.163 2.734 4.584 . 0 0 "[ . 1 . 2]" 2
6 1 5 GLN HA 1 5 GLN HE21 6.000 . 6.000 4.283 1.998 5.212 . 0 0 "[ . 1 . 2]" 2
7 1 5 GLN HA 1 5 GLN HE22 6.000 . 6.000 4.979 3.285 5.985 . 0 0 "[ . 1 . 2]" 2
8 1 5 GLN HA 1 24 TYR HB3 5.000 . 5.000 4.837 4.438 5.015 0.015 5 0 "[ . 1 . 2]" 2
9 1 5 GLN HE21 1 23 SER HA 6.000 . 6.000 3.895 2.009 5.890 . 0 0 "[ . 1 . 2]" 2
10 1 5 GLN HE22 1 23 SER HA 6.000 . 6.000 4.402 2.123 6.005 0.005 20 0 "[ . 1 . 2]" 2
11 1 5 GLN H 1 6 CYS H 3.300 . 3.300 2.293 1.994 2.832 . 0 0 "[ . 1 . 2]" 2
12 1 6 CYS HA 1 8 SER H 5.000 . 5.000 3.552 3.169 4.003 . 0 0 "[ . 1 . 2]" 2
13 1 6 CYS HA 1 9 SER H 5.000 . 5.000 3.965 3.022 5.008 0.008 17 0 "[ . 1 . 2]" 2
14 1 6 CYS HA 1 10 PRO QG 5.000 . 6.000 2.551 1.956 4.291 . 0 0 "[ . 1 . 2]" 2
15 1 6 CYS HA 1 17 CYS HB3 6.000 . 6.000 5.166 3.345 6.068 0.068 11 0 "[ . 1 . 2]" 2
16 1 6 CYS HA 1 17 CYS HB2 6.000 . 6.000 5.094 3.439 5.995 . 0 0 "[ . 1 . 2]" 2
17 1 6 CYS H 1 6 CYS HB2 3.300 . 3.300 2.745 2.150 3.301 0.001 2 0 "[ . 1 . 2]" 2
18 1 6 CYS H 1 7 ALA MB 6.000 . 6.500 3.804 3.322 4.231 . 0 0 "[ . 1 . 2]" 2
19 1 6 CYS H 1 7 ALA H 2.700 . 2.700 2.604 2.048 2.739 0.039 15 0 "[ . 1 . 2]" 2
20 1 6 CYS H 1 19 ASP HA 5.000 . 5.000 4.867 3.765 5.015 0.015 2 0 "[ . 1 . 2]" 2
21 1 7 ALA MB 1 8 SER HA 6.000 . 6.500 4.070 3.905 4.312 . 0 0 "[ . 1 . 2]" 2
22 1 7 ALA MB 1 9 SER H 6.000 . 6.500 4.555 4.250 5.291 . 0 0 "[ . 1 . 2]" 2
23 1 7 ALA H 1 8 SER H 5.000 . 5.000 2.593 2.305 3.359 . 0 0 "[ . 1 . 2]" 2
24 1 8 SER H 1 9 SER H 2.700 . 2.700 2.527 2.002 2.768 0.068 12 0 "[ . 1 . 2]" 2
25 1 8 SER H 1 10 PRO HD2 6.000 . 6.000 4.480 3.339 5.493 . 0 0 "[ . 1 . 2]" 2
26 1 8 SER H 1 10 PRO HD3 6.000 . 6.000 3.057 2.236 4.006 . 0 0 "[ . 1 . 2]" 2
27 1 9 SER HA 1 11 CYS H 5.000 . 5.000 3.493 3.256 3.952 . 0 0 "[ . 1 . 2]" 2
28 1 9 SER H 1 9 SER HA 2.700 . 2.700 2.411 2.357 2.865 0.165 2 0 "[ . 1 . 2]" 2
29 1 9 SER H 1 10 PRO HD2 5.000 . 5.000 3.320 2.906 3.833 . 0 0 "[ . 1 . 2]" 2
30 1 9 SER H 1 10 PRO HD3 5.000 . 5.000 2.686 2.296 3.141 . 0 0 "[ . 1 . 2]" 2
31 1 10 PRO HA 1 12 GLN HE21 5.000 . 5.000 4.946 4.418 5.020 0.020 3 0 "[ . 1 . 2]" 2
32 1 10 PRO HB2 1 36 ASN HD21 6.000 . 6.000 3.199 2.514 4.267 . 0 0 "[ . 1 . 2]" 2
33 1 10 PRO HB3 1 36 ASN HD21 6.000 . 6.000 4.915 4.271 5.998 . 0 0 "[ . 1 . 2]" 2
34 1 10 PRO QB 1 36 ASN HD22 6.000 . 7.000 3.195 2.171 4.542 . 0 0 "[ . 1 . 2]" 2
35 1 10 PRO HD3 1 11 CYS H 6.000 . 6.000 3.774 3.752 3.809 . 0 0 "[ . 1 . 2]" 2
36 1 10 PRO HD2 1 11 CYS H 6.000 . 6.000 2.522 2.478 2.569 . 0 0 "[ . 1 . 2]" 2
37 1 10 PRO HG3 1 11 CYS H 5.000 . 5.000 3.888 3.587 4.093 . 0 0 "[ . 1 . 2]" 2
38 1 10 PRO HG2 1 11 CYS H 5.000 . 5.000 2.430 2.027 2.698 . 0 0 "[ . 1 . 2]" 2
39 1 11 CYS HA 1 11 CYS HB3 2.700 . 2.700 2.497 2.459 2.563 . 0 0 "[ . 1 . 2]" 2
40 1 11 CYS HA 1 12 GLN H 2.700 . 2.700 2.449 2.238 2.624 . 0 0 "[ . 1 . 2]" 2
41 1 11 CYS HA 1 36 ASN HA 5.000 . 5.000 3.212 2.455 3.886 . 0 0 "[ . 1 . 2]" 2
42 1 11 CYS HA 1 36 ASN HB3 5.000 . 5.000 2.579 1.985 3.585 . 0 0 "[ . 1 . 2]" 2
43 1 11 CYS HB3 1 12 GLN H 5.000 . 5.000 2.635 2.230 3.371 . 0 0 "[ . 1 . 2]" 2
44 1 11 CYS HB3 1 15 GLY QA 3.300 . 4.300 2.875 2.008 3.832 . 0 0 "[ . 1 . 2]" 2
45 1 11 CYS HB3 1 15 GLY H 5.000 . 5.000 4.040 3.387 4.663 . 0 0 "[ . 1 . 2]" 2
46 1 11 CYS HB3 1 26 CYS HB3 3.300 . 3.300 3.074 2.803 3.321 0.021 4 0 "[ . 1 . 2]" 2
47 1 11 CYS HB3 1 26 CYS HB2 5.000 . 5.000 4.337 3.839 4.600 . 0 0 "[ . 1 . 2]" 2
48 1 11 CYS HB2 1 15 GLY QA 5.000 . 6.000 3.876 3.229 4.844 . 0 0 "[ . 1 . 2]" 2
49 1 11 CYS HB2 1 15 GLY H 6.000 . 6.000 4.569 3.741 5.408 . 0 0 "[ . 1 . 2]" 2
50 1 11 CYS H 1 11 CYS HB2 2.700 . 2.700 2.392 2.253 2.511 . 0 0 "[ . 1 . 2]" 2
51 1 11 CYS H 1 17 CYS QB 5.000 . 6.000 3.622 2.966 4.594 . 0 0 "[ . 1 . 2]" 2
52 1 12 GLN HA 1 13 ASN H 3.300 . 3.300 2.686 2.482 2.914 . 0 0 "[ . 1 . 2]" 2
53 1 12 GLN HA 1 14 GLY H 6.000 . 6.000 3.613 3.206 3.943 . 0 0 "[ . 1 . 2]" 2
54 1 12 GLN HE21 1 36 ASN HB3 5.000 . 5.000 3.781 2.664 5.002 0.002 18 0 "[ . 1 . 2]" 2
55 1 12 GLN HE22 1 38 GLU HB3 5.000 . 5.000 4.205 3.034 5.007 0.007 16 0 "[ . 1 . 2]" 2
56 1 12 GLN HE22 1 38 GLU HB2 6.000 . 6.000 5.088 3.605 6.016 0.016 3 0 "[ . 1 . 2]" 2
57 1 12 GLN QG 1 13 ASN HD21 5.000 . 6.000 4.253 2.874 5.347 . 0 0 "[ . 1 . 2]" 2
58 1 12 GLN QG 1 13 ASN HD22 5.000 . 6.000 4.362 3.051 5.351 . 0 0 "[ . 1 . 2]" 2
59 1 12 GLN HG2 1 13 ASN H 5.000 . 5.000 3.421 2.241 4.345 . 0 0 "[ . 1 . 2]" 2
60 1 12 GLN HG3 1 13 ASN H 5.000 . 5.000 2.920 1.997 4.695 . 0 0 "[ . 1 . 2]" 2
61 1 12 GLN QG 1 38 GLU HA 3.300 . 4.300 3.291 2.395 3.858 . 0 0 "[ . 1 . 2]" 2
62 1 12 GLN H 1 12 GLN HG3 5.000 . 5.000 4.019 2.822 4.721 . 0 0 "[ . 1 . 2]" 2
63 1 12 GLN H 1 12 GLN HG2 5.000 . 5.000 3.902 1.998 5.015 0.015 3 0 "[ . 1 . 2]" 2
64 1 12 GLN H 1 36 ASN HA 5.000 . 5.000 4.383 3.741 5.006 0.006 1 0 "[ . 1 . 2]" 2
65 1 12 GLN H 1 37 CYS HB3 6.000 . 6.000 3.604 2.971 4.656 . 0 0 "[ . 1 . 2]" 2
66 1 12 GLN H 1 37 CYS HB2 3.300 . 3.300 2.268 1.990 2.926 . 0 0 "[ . 1 . 2]" 2
67 1 13 ASN HB3 1 32 PHE HZ 5.000 . 5.000 4.163 3.580 4.433 . 0 0 "[ . 1 . 2]" 2
68 1 13 ASN HB3 1 40 HIS HE1 6.000 . 6.000 5.622 3.587 6.006 0.006 1 0 "[ . 1 . 2]" 2
69 1 13 ASN HB2 1 32 PHE HZ 6.000 . 6.000 5.824 5.256 6.010 0.010 2 0 "[ . 1 . 2]" 2
70 1 13 ASN HD21 1 37 CYS HB3 5.000 . 5.000 3.717 3.140 4.226 . 0 0 "[ . 1 . 2]" 2
71 1 13 ASN HD21 1 38 GLU HA 2.700 . 2.700 2.424 1.992 2.705 0.005 16 0 "[ . 1 . 2]" 2
72 1 13 ASN HD22 1 38 GLU HA 5.000 . 5.000 2.560 2.222 3.104 . 0 0 "[ . 1 . 2]" 2
73 1 13 ASN H 1 13 ASN HA 2.700 . 2.700 2.358 2.353 2.362 . 0 0 "[ . 1 . 2]" 2
74 1 13 ASN H 1 13 ASN HD21 5.000 . 5.000 4.356 3.122 5.012 0.012 19 0 "[ . 1 . 2]" 2
75 1 13 ASN H 1 13 ASN HD22 6.000 . 6.000 4.605 4.004 5.016 . 0 0 "[ . 1 . 2]" 2
76 1 13 ASN H 1 14 GLY H 3.300 . 3.300 2.875 2.794 2.958 . 0 0 "[ . 1 . 2]" 2
77 1 13 ASN H 1 15 GLY H 6.000 . 6.000 4.197 3.980 4.509 . 0 0 "[ . 1 . 2]" 2
78 1 14 GLY HA2 1 29 LEU MD1 5.000 . 7.500 6.010 4.350 6.254 . 0 0 "[ . 1 . 2]" 2
79 1 14 GLY HA3 1 29 LEU MD1 5.000 . 7.500 4.716 2.880 5.110 . 0 0 "[ . 1 . 2]" 2
80 1 14 GLY H 1 15 GLY H 2.700 . 2.700 2.684 2.641 2.710 0.010 18 0 "[ . 1 . 2]" 2
81 1 15 GLY HA3 1 16 SER H 3.300 . 3.300 2.979 2.707 3.162 . 0 0 "[ . 1 . 2]" 2
82 1 15 GLY HA2 1 16 SER H 2.700 . 2.700 2.316 2.211 2.520 . 0 0 "[ . 1 . 2]" 2
83 1 15 GLY HA2 1 28 CYS HA 5.000 . 5.000 3.049 2.473 3.729 . 0 0 "[ . 1 . 2]" 2
84 1 15 GLY HA3 1 28 CYS HA 5.000 . 5.000 3.889 3.108 4.670 . 0 0 "[ . 1 . 2]" 2
85 1 15 GLY QA 1 29 LEU H 5.000 . 6.000 4.499 3.926 4.825 . 0 0 "[ . 1 . 2]" 2
86 1 15 GLY H 1 15 GLY HA3 2.700 . 2.700 2.358 2.347 2.389 . 0 0 "[ . 1 . 2]" 2
87 1 16 SER HA 1 17 CYS H 3.300 . 3.300 2.235 2.201 2.362 . 0 0 "[ . 1 . 2]" 2
88 1 16 SER HB3 1 27 PHE HB3 5.000 . 5.000 4.554 3.952 4.939 . 0 0 "[ . 1 . 2]" 2
89 1 16 SER HB3 1 27 PHE HB2 3.300 . 3.300 3.096 2.694 3.303 0.003 7 0 "[ . 1 . 2]" 2
90 1 16 SER HB3 1 27 PHE H 5.000 . 5.000 3.914 3.694 4.217 . 0 0 "[ . 1 . 2]" 2
91 1 16 SER HB2 1 27 PHE HB3 5.000 . 5.000 3.280 2.879 3.600 . 0 0 "[ . 1 . 2]" 2
92 1 16 SER HB2 1 27 PHE HB2 2.700 . 2.700 1.996 1.979 2.053 . 0 0 "[ . 1 . 2]" 2
93 1 16 SER HB2 1 27 PHE H 5.000 . 5.000 2.988 2.690 3.503 . 0 0 "[ . 1 . 2]" 2
94 1 16 SER H 1 16 SER HB2 3.300 . 3.300 2.252 2.154 2.383 . 0 0 "[ . 1 . 2]" 2
95 1 16 SER H 1 26 CYS HA 6.000 . 6.000 4.594 4.279 5.003 . 0 0 "[ . 1 . 2]" 2
96 1 16 SER H 1 27 PHE HB3 5.000 . 5.000 4.470 3.831 4.930 . 0 0 "[ . 1 . 2]" 2
97 1 16 SER H 1 27 PHE HB2 5.000 . 5.000 3.467 2.951 3.852 . 0 0 "[ . 1 . 2]" 2
98 1 16 SER H 1 27 PHE H 3.300 . 3.300 3.268 2.916 3.317 0.017 19 0 "[ . 1 . 2]" 2
99 1 17 CYS HA 1 18 LYS H 2.700 . 2.700 2.268 2.203 2.358 . 0 0 "[ . 1 . 2]" 2
100 1 17 CYS HA 1 26 CYS HA 2.700 . 2.700 2.307 1.978 2.699 . 0 0 "[ . 1 . 2]" 2
101 1 17 CYS HA 1 27 PHE H 5.000 . 5.000 3.576 3.383 3.875 . 0 0 "[ . 1 . 2]" 2
102 1 17 CYS H 1 26 CYS HA 6.000 . 6.000 4.588 4.155 4.983 . 0 0 "[ . 1 . 2]" 2
103 1 18 LYS HB2 1 25 ILE MD 6.000 . 6.500 5.226 4.721 5.416 . 0 0 "[ . 1 . 2]" 2
104 1 18 LYS HB3 1 25 ILE MD 6.000 . 6.500 4.753 4.610 4.839 . 0 0 "[ . 1 . 2]" 2
105 1 18 LYS HB2 1 25 ILE MG 5.000 . 5.500 2.337 1.902 2.576 . 0 0 "[ . 1 . 2]" 2
106 1 18 LYS HB3 1 25 ILE MG 5.000 . 5.500 1.927 1.874 1.967 . 0 0 "[ . 1 . 2]" 2
107 1 18 LYS HB3 1 25 ILE H 6.000 . 6.000 3.843 3.660 4.135 . 0 0 "[ . 1 . 2]" 2
108 1 18 LYS HB2 1 25 ILE H 6.000 . 6.000 4.346 3.614 4.699 . 0 0 "[ . 1 . 2]" 2
109 1 18 LYS H 1 18 LYS HB3 3.300 . 3.300 3.182 2.908 3.326 0.026 2 0 "[ . 1 . 2]" 2
110 1 18 LYS H 1 18 LYS HB2 3.300 . 3.300 2.639 2.303 2.857 . 0 0 "[ . 1 . 2]" 2
111 1 18 LYS H 1 25 ILE MG 6.000 . 6.500 2.801 2.355 3.191 . 0 0 "[ . 1 . 2]" 2
112 1 18 LYS H 1 25 ILE H 5.000 . 5.000 2.797 2.469 3.159 . 0 0 "[ . 1 . 2]" 2
113 1 18 LYS H 1 26 CYS HA 5.000 . 5.000 3.546 3.340 3.829 . 0 0 "[ . 1 . 2]" 2
114 1 19 ASP HA 1 24 TYR HA 3.300 . 3.300 3.226 2.808 3.313 0.013 5 0 "[ . 1 . 2]" 2
115 1 19 ASP HA 1 24 TYR HB2 6.000 . 6.000 3.360 3.080 3.715 . 0 0 "[ . 1 . 2]" 2
116 1 19 ASP H 1 19 ASP HB3 3.300 . 3.300 2.774 2.443 3.322 0.022 18 0 "[ . 1 . 2]" 2
117 1 20 GLN HA 1 20 GLN HB3 2.700 . 2.700 2.607 2.517 2.621 . 0 0 "[ . 1 . 2]" 2
118 1 20 GLN HA 1 20 GLN HE21 6.000 . 6.000 3.967 2.341 4.795 . 0 0 "[ . 1 . 2]" 2
119 1 20 GLN HA 1 20 GLN HE22 6.000 . 6.000 4.457 3.092 5.600 . 0 0 "[ . 1 . 2]" 2
120 1 20 GLN HA 1 21 LEU H 3.300 . 3.300 2.710 2.606 2.760 . 0 0 "[ . 1 . 2]" 2
121 1 20 GLN HB3 1 21 LEU H 2.700 . 2.700 2.030 1.978 2.224 . 0 0 "[ . 1 . 2]" 2
122 1 20 GLN HB3 1 24 TYR HA 5.000 . 5.000 4.178 3.937 4.590 . 0 0 "[ . 1 . 2]" 2
123 1 20 GLN HB3 1 25 ILE MD 6.000 . 6.500 4.692 4.224 4.896 . 0 0 "[ . 1 . 2]" 2
124 1 20 GLN HB3 1 25 ILE MG 6.000 . 6.500 4.165 3.943 4.520 . 0 0 "[ . 1 . 2]" 2
125 1 20 GLN HB2 1 21 LEU H 5.000 . 5.000 3.399 3.138 3.589 . 0 0 "[ . 1 . 2]" 2
126 1 20 GLN HB2 1 24 TYR HA 5.000 . 5.000 2.446 2.202 2.838 . 0 0 "[ . 1 . 2]" 2
127 1 20 GLN HB2 1 25 ILE MD 5.000 . 5.500 4.560 4.363 4.596 . 0 0 "[ . 1 . 2]" 2
128 1 20 GLN HB2 1 25 ILE MG 5.000 . 5.500 3.385 3.025 3.796 . 0 0 "[ . 1 . 2]" 2
129 1 20 GLN HB2 1 25 ILE H 6.000 . 6.000 4.068 3.798 4.552 . 0 0 "[ . 1 . 2]" 2
130 1 20 GLN HE21 1 25 ILE MD 6.000 . 6.500 3.816 2.295 5.145 . 0 0 "[ . 1 . 2]" 2
131 1 20 GLN HE21 1 25 ILE MG 6.000 . 6.500 3.301 2.420 4.476 . 0 0 "[ . 1 . 2]" 2
132 1 20 GLN HE22 1 25 ILE MD 6.000 . 6.500 4.068 1.961 5.379 . 0 0 "[ . 1 . 2]" 2
133 1 20 GLN HE22 1 25 ILE MG 6.000 . 6.500 4.045 3.194 4.794 . 0 0 "[ . 1 . 2]" 2
134 1 20 GLN H 1 23 SER H 6.000 . 6.000 5.755 5.214 6.005 0.005 2 0 "[ . 1 . 2]" 2
135 1 20 GLN H 1 24 TYR HA 5.000 . 5.000 2.213 1.992 2.817 . 0 0 "[ . 1 . 2]" 2
136 1 20 GLN H 1 24 TYR HB3 5.000 . 5.000 3.730 3.324 4.356 . 0 0 "[ . 1 . 2]" 2
137 1 20 GLN H 1 24 TYR HB2 5.000 . 5.000 3.923 3.566 4.558 . 0 0 "[ . 1 . 2]" 2
138 1 20 GLN H 1 25 ILE H 5.000 . 5.000 4.122 3.573 4.631 . 0 0 "[ . 1 . 2]" 2
139 1 21 LEU H 1 21 LEU MD2 5.000 . 5.500 3.611 2.259 4.309 . 0 0 "[ . 1 . 2]" 2
140 1 21 LEU H 1 21 LEU MD1 5.000 . 5.500 3.492 2.152 4.217 . 0 0 "[ . 1 . 2]" 2
141 1 21 LEU H 1 21 LEU HG 5.000 . 5.000 4.076 3.082 4.499 . 0 0 "[ . 1 . 2]" 2
142 1 23 SER HA 1 24 TYR H 3.300 . 3.300 2.850 2.754 2.948 . 0 0 "[ . 1 . 2]" 2
143 1 24 TYR HA 1 24 TYR HB2 2.700 . 2.700 2.489 2.480 2.498 . 0 0 "[ . 1 . 2]" 2
144 1 24 TYR HA 1 25 ILE HB 5.000 . 5.000 4.081 4.069 4.090 . 0 0 "[ . 1 . 2]" 2
145 1 24 TYR HA 1 25 ILE MD 6.000 . 6.500 5.463 5.452 5.474 . 0 0 "[ . 1 . 2]" 2
146 1 24 TYR HA 1 25 ILE MG 6.000 . 6.500 3.529 3.470 3.700 . 0 0 "[ . 1 . 2]" 2
147 1 24 TYR HA 1 25 ILE H 2.700 . 2.700 2.699 2.642 2.724 0.024 10 0 "[ . 1 . 2]" 2
148 1 24 TYR HB3 1 25 ILE H 5.000 . 5.000 3.613 3.571 3.686 . 0 0 "[ . 1 . 2]" 2
149 1 24 TYR HB2 1 25 ILE H 2.700 . 2.700 2.098 2.037 2.210 . 0 0 "[ . 1 . 2]" 2
150 1 25 ILE HA 1 25 ILE HB 2.700 . 2.700 2.475 2.470 2.487 . 0 0 "[ . 1 . 2]" 2
151 1 25 ILE HA 1 26 CYS HA 5.000 . 5.000 4.489 4.478 4.508 . 0 0 "[ . 1 . 2]" 2
152 1 25 ILE HA 1 26 CYS HB3 6.000 . 6.000 5.641 5.600 5.689 . 0 0 "[ . 1 . 2]" 2
153 1 25 ILE HA 1 26 CYS HB2 6.000 . 6.000 4.298 4.211 4.453 . 0 0 "[ . 1 . 2]" 2
154 1 25 ILE HA 1 26 CYS H 2.700 . 2.700 2.236 2.202 2.284 . 0 0 "[ . 1 . 2]" 2
155 1 25 ILE HB 1 26 CYS H 5.000 . 5.000 4.292 4.166 4.440 . 0 0 "[ . 1 . 2]" 2
156 1 25 ILE MD 1 27 PHE HZ 6.000 . 6.500 2.910 2.097 3.770 . 0 0 "[ . 1 . 2]" 2
157 1 25 ILE QG 1 26 CYS H 5.000 . 6.000 2.540 2.244 2.924 . 0 0 "[ . 1 . 2]" 2
158 1 25 ILE MG 1 26 CYS HA 6.000 . 6.500 3.990 3.784 4.186 . 0 0 "[ . 1 . 2]" 2
159 1 25 ILE MG 1 26 CYS H 5.000 . 5.500 3.919 3.772 4.084 . 0 0 "[ . 1 . 2]" 2
160 1 25 ILE MG 1 27 PHE HZ 6.000 . 6.500 3.108 2.472 3.500 . 0 0 "[ . 1 . 2]" 2
161 1 26 CYS HA 1 26 CYS HB3 2.700 . 2.700 2.604 2.535 2.620 . 0 0 "[ . 1 . 2]" 2
162 1 26 CYS HA 1 27 PHE H 2.700 . 2.700 2.216 2.197 2.255 . 0 0 "[ . 1 . 2]" 2
163 1 26 CYS HB3 1 27 PHE H 5.000 . 5.000 3.590 3.127 3.841 . 0 0 "[ . 1 . 2]" 2
164 1 26 CYS HB3 1 36 ASN HA 5.000 . 5.000 4.133 2.883 5.017 0.017 17 0 "[ . 1 . 2]" 2
165 1 26 CYS HB2 1 36 ASN HA 5.000 . 5.000 3.624 2.359 4.573 . 0 0 "[ . 1 . 2]" 2
166 1 26 CYS H 1 26 CYS HB2 2.700 . 2.700 2.291 2.180 2.432 . 0 0 "[ . 1 . 2]" 2
167 1 27 PHE HB3 1 28 CYS H 5.000 . 5.000 3.918 3.629 4.083 . 0 0 "[ . 1 . 2]" 2
168 1 27 PHE H 1 27 PHE HB2 3.300 . 3.300 2.267 2.158 2.465 . 0 0 "[ . 1 . 2]" 2
169 1 28 CYS HA 1 28 CYS HB3 2.700 . 2.700 2.492 2.437 2.616 . 0 0 "[ . 1 . 2]" 2
170 1 28 CYS HA 1 29 LEU HG 5.000 . 5.000 4.001 3.513 5.027 0.027 16 0 "[ . 1 . 2]" 2
171 1 28 CYS HA 1 29 LEU H 2.700 . 2.700 2.624 2.416 2.720 0.020 12 0 "[ . 1 . 2]" 2
172 1 28 CYS HA 1 32 PHE HB3 6.000 . 6.000 5.143 4.258 5.801 . 0 0 "[ . 1 . 2]" 2
173 1 28 CYS HA 1 32 PHE HB2 6.000 . 6.000 4.620 4.010 5.026 . 0 0 "[ . 1 . 2]" 2
174 1 28 CYS HB3 1 29 LEU H 2.700 . 2.700 2.189 2.009 2.599 . 0 0 "[ . 1 . 2]" 2
175 1 28 CYS HB3 1 32 PHE HB3 3.300 . 3.300 2.972 2.375 3.307 0.007 8 0 "[ . 1 . 2]" 2
176 1 28 CYS HB3 1 32 PHE HB2 3.300 . 3.300 2.690 2.366 2.925 . 0 0 "[ . 1 . 2]" 2
177 1 28 CYS HB3 1 32 PHE H 5.000 . 5.000 4.595 4.260 4.963 . 0 0 "[ . 1 . 2]" 2
178 1 28 CYS HB2 1 32 PHE HB3 5.000 . 5.000 4.123 3.582 4.457 . 0 0 "[ . 1 . 2]" 2
179 1 29 LEU HA 1 29 LEU HG 2.700 . 2.700 2.482 2.039 2.713 0.013 5 0 "[ . 1 . 2]" 2
180 1 29 LEU HA 1 30 PRO QB 5.000 . 6.000 4.699 4.673 4.742 . 0 0 "[ . 1 . 2]" 2
181 1 29 LEU HA 1 30 PRO HD3 5.000 . 5.000 2.507 2.452 2.599 . 0 0 "[ . 1 . 2]" 2
182 1 29 LEU HA 1 30 PRO HD2 5.000 . 5.000 2.599 2.531 2.664 . 0 0 "[ . 1 . 2]" 2
183 1 29 LEU MD2 1 30 PRO HD2 6.000 . 6.500 2.295 1.875 3.043 . 0 0 "[ . 1 . 2]" 2
184 1 29 LEU MD2 1 30 PRO HD3 6.000 . 6.500 3.045 2.314 4.282 . 0 0 "[ . 1 . 2]" 2
185 1 29 LEU MD1 1 30 PRO HD2 6.000 . 6.500 4.003 3.564 4.564 . 0 0 "[ . 1 . 2]" 2
186 1 29 LEU MD1 1 30 PRO HD3 6.000 . 6.500 5.081 4.793 5.386 . 0 0 "[ . 1 . 2]" 2
187 1 29 LEU MD1 1 32 PHE HZ 6.000 . 8.500 4.155 3.569 4.728 . 0 0 "[ . 1 . 2]" 2
188 1 29 LEU HG 1 30 PRO HD2 5.000 . 5.000 3.961 2.886 4.330 . 0 0 "[ . 1 . 2]" 2
189 1 29 LEU HG 1 30 PRO HD3 5.000 . 5.000 4.587 3.458 5.001 0.001 5 0 "[ . 1 . 2]" 2
190 1 29 LEU H 1 29 LEU HG 5.000 . 5.000 2.845 2.372 3.875 . 0 0 "[ . 1 . 2]" 2
191 1 29 LEU H 1 30 PRO HD2 6.000 . 6.000 4.802 4.756 4.837 . 0 0 "[ . 1 . 2]" 2
192 1 29 LEU H 1 30 PRO HD3 6.000 . 6.000 5.241 5.209 5.292 . 0 0 "[ . 1 . 2]" 2
193 1 29 LEU H 1 32 PHE HB3 6.000 . 6.000 3.747 3.112 4.359 . 0 0 "[ . 1 . 2]" 2
194 1 29 LEU H 1 32 PHE HB2 6.000 . 6.000 2.527 2.011 2.952 . 0 0 "[ . 1 . 2]" 2
195 1 30 PRO HA 1 30 PRO HB3 2.700 . 2.700 2.309 2.307 2.312 . 0 0 "[ . 1 . 2]" 2
196 1 30 PRO HA 1 32 PHE H 5.000 . 5.000 3.710 3.497 3.986 . 0 0 "[ . 1 . 2]" 2
197 1 30 PRO HD2 1 31 ALA H 5.000 . 5.000 2.832 2.747 2.918 . 0 0 "[ . 1 . 2]" 2
198 1 30 PRO HD3 1 31 ALA H 5.000 . 5.000 3.955 3.899 4.015 . 0 0 "[ . 1 . 2]" 2
199 1 31 ALA HA 1 41 LYS HB3 5.000 . 5.000 3.957 3.309 4.874 . 0 0 "[ . 1 . 2]" 2
200 1 31 ALA HA 1 41 LYS H 5.000 . 5.000 4.415 3.496 4.989 . 0 0 "[ . 1 . 2]" 2
201 1 31 ALA MB 1 32 PHE HB2 6.000 . 6.500 4.469 4.257 4.573 . 0 0 "[ . 1 . 2]" 2
202 1 31 ALA MB 1 32 PHE HZ 6.000 . 6.500 4.787 4.651 5.108 . 0 0 "[ . 1 . 2]" 2
203 1 31 ALA MB 1 40 HIS HD2 5.000 . 5.500 3.986 3.343 4.588 . 0 0 "[ . 1 . 2]" 2
204 1 31 ALA H 1 32 PHE H 2.700 . 2.700 2.623 2.350 2.710 0.010 17 0 "[ . 1 . 2]" 2
205 1 32 PHE HA 1 32 PHE HB3 2.700 . 2.700 2.616 2.605 2.623 . 0 0 "[ . 1 . 2]" 2
206 1 32 PHE HA 1 33 GLU H 2.700 . 2.700 2.366 2.224 2.481 . 0 0 "[ . 1 . 2]" 2
207 1 32 PHE HA 1 40 HIS HA 2.700 . 2.700 2.541 2.216 2.710 0.010 10 0 "[ . 1 . 2]" 2
208 1 32 PHE HA 1 41 LYS QG 5.000 . 6.000 3.075 2.402 4.322 . 0 0 "[ . 1 . 2]" 2
209 1 32 PHE HA 1 41 LYS H 5.000 . 5.000 2.330 2.028 3.218 . 0 0 "[ . 1 . 2]" 2
210 1 32 PHE HB3 1 33 GLU H 3.300 . 3.300 2.803 2.477 3.306 0.006 17 0 "[ . 1 . 2]" 2
211 1 32 PHE HB3 1 37 CYS HA 5.000 . 5.000 3.538 3.109 3.716 . 0 0 "[ . 1 . 2]" 2
212 1 32 PHE HB3 1 40 HIS HA 5.000 . 5.000 4.271 4.036 4.515 . 0 0 "[ . 1 . 2]" 2
213 1 32 PHE HB2 1 33 GLU H 5.000 . 5.000 4.023 3.803 4.326 . 0 0 "[ . 1 . 2]" 2
214 1 32 PHE HB2 1 37 CYS HA 5.000 . 5.000 4.947 4.586 5.014 0.014 20 0 "[ . 1 . 2]" 2
215 1 32 PHE HZ 1 40 HIS HA 5.000 . 5.000 5.007 4.863 5.047 0.047 19 0 "[ . 1 . 2]" 2
216 1 33 GLU HA 1 34 GLY H 2.700 . 2.700 2.588 2.512 2.722 0.022 1 0 "[ . 1 . 2]" 2
217 1 33 GLU HA 1 37 CYS HA 5.000 . 5.000 4.284 3.891 4.805 . 0 0 "[ . 1 . 2]" 2
218 1 33 GLU H 1 34 GLY HA2 6.000 . 6.000 5.661 5.571 5.739 . 0 0 "[ . 1 . 2]" 2
219 1 33 GLU H 1 34 GLY HA3 6.000 . 6.000 4.704 4.653 4.780 . 0 0 "[ . 1 . 2]" 2
220 1 33 GLU H 1 37 CYS HA 5.000 . 5.000 3.964 3.550 4.221 . 0 0 "[ . 1 . 2]" 2
221 1 33 GLU H 1 37 CYS H 6.000 . 6.000 5.856 5.524 6.010 0.010 16 0 "[ . 1 . 2]" 2
222 1 33 GLU H 1 39 THR HB 6.000 . 6.000 3.060 2.416 4.940 . 0 0 "[ . 1 . 2]" 2
223 1 33 GLU H 1 39 THR MG 6.000 . 6.500 3.769 2.049 4.081 . 0 0 "[ . 1 . 2]" 2
224 1 33 GLU H 1 39 THR H 5.000 . 5.000 3.238 2.931 3.651 . 0 0 "[ . 1 . 2]" 2
225 1 33 GLU H 1 40 HIS HA 5.000 . 5.000 3.572 3.289 3.824 . 0 0 "[ . 1 . 2]" 2
226 1 33 GLU H 1 41 LYS QG 5.000 . 6.000 3.177 2.364 3.752 . 0 0 "[ . 1 . 2]" 2
227 1 33 GLU H 1 41 LYS H 5.000 . 5.000 3.667 3.042 4.844 . 0 0 "[ . 1 . 2]" 2
228 1 34 GLY HA3 1 36 ASN H 5.000 . 5.000 3.507 3.231 3.752 . 0 0 "[ . 1 . 2]" 2
229 1 34 GLY HA2 1 36 ASN H 5.000 . 5.000 4.254 4.050 4.648 . 0 0 "[ . 1 . 2]" 2
230 1 34 GLY QA 1 37 CYS H 5.000 . 6.000 3.391 3.229 3.638 . 0 0 "[ . 1 . 2]" 2
231 1 34 GLY QA 1 38 GLU H 5.000 . 6.000 2.634 2.335 3.368 . 0 0 "[ . 1 . 2]" 2
232 1 34 GLY QA 1 39 THR H 5.000 . 6.000 3.307 2.810 3.577 . 0 0 "[ . 1 . 2]" 2
233 1 35 ARG HA 1 37 CYS H 5.000 . 5.000 4.136 3.923 4.547 . 0 0 "[ . 1 . 2]" 2
234 1 35 ARG H 1 36 ASN H 5.000 . 5.000 2.663 2.367 2.768 . 0 0 "[ . 1 . 2]" 2
235 1 35 ARG H 1 37 CYS H 5.000 . 5.000 4.177 3.860 4.521 . 0 0 "[ . 1 . 2]" 2
236 1 35 ARG H 1 38 GLU H 5.000 . 5.000 4.546 4.264 4.791 . 0 0 "[ . 1 . 2]" 2
237 1 36 ASN HA 1 36 ASN HB3 2.700 . 2.700 2.558 2.493 2.616 . 0 0 "[ . 1 . 2]" 2
238 1 36 ASN HB3 1 38 GLU H 5.000 . 5.000 4.855 4.345 5.016 0.016 5 0 "[ . 1 . 2]" 2
239 1 36 ASN HB3 1 36 ASN HD21 3.300 . 3.300 2.686 2.353 2.806 . 0 0 "[ . 1 . 2]" 2
240 1 36 ASN H 1 36 ASN HB2 3.300 . 3.300 2.390 2.224 2.608 . 0 0 "[ . 1 . 2]" 2
241 1 36 ASN H 1 37 CYS HA 5.000 . 5.000 4.668 4.471 4.785 . 0 0 "[ . 1 . 2]" 2
242 1 36 ASN H 1 37 CYS H 2.700 . 2.700 2.653 2.443 2.717 0.017 11 0 "[ . 1 . 2]" 2
243 1 36 ASN H 1 38 GLU H 5.000 . 5.000 3.335 2.716 3.802 . 0 0 "[ . 1 . 2]" 2
244 1 37 CYS HA 1 37 CYS HB3 2.700 . 2.700 2.525 2.443 2.616 . 0 0 "[ . 1 . 2]" 2
245 1 37 CYS HA 1 39 THR H 5.000 . 5.000 3.366 3.176 3.656 . 0 0 "[ . 1 . 2]" 2
246 1 37 CYS HB3 1 39 THR H 6.000 . 6.000 4.886 4.646 5.511 . 0 0 "[ . 1 . 2]" 2
247 1 37 CYS H 1 37 CYS HA 2.700 . 2.700 2.362 2.360 2.367 . 0 0 "[ . 1 . 2]" 2
248 1 37 CYS H 1 38 GLU H 3.300 . 3.300 2.895 2.737 3.021 . 0 0 "[ . 1 . 2]" 2
249 1 38 GLU HA 1 38 GLU HB2 2.700 . 2.700 2.489 2.474 2.495 . 0 0 "[ . 1 . 2]" 2
250 1 38 GLU H 1 38 GLU HB3 3.300 . 3.300 2.889 2.551 3.132 . 0 0 "[ . 1 . 2]" 2
251 1 38 GLU H 1 38 GLU HG2 5.000 . 5.000 2.067 1.983 2.395 . 0 0 "[ . 1 . 2]" 2
252 1 38 GLU H 1 38 GLU HG3 5.000 . 5.000 2.790 2.282 3.566 . 0 0 "[ . 1 . 2]" 2
253 1 38 GLU H 1 39 THR HB 5.000 . 5.000 4.295 4.049 4.928 . 0 0 "[ . 1 . 2]" 2
254 1 38 GLU H 1 39 THR H 2.700 . 2.700 2.499 2.096 2.710 0.010 17 0 "[ . 1 . 2]" 2
255 1 39 THR HA 1 40 HIS H 3.300 . 3.300 2.277 2.205 2.457 . 0 0 "[ . 1 . 2]" 2
256 1 39 THR MG 1 40 HIS HA 6.000 . 6.500 4.312 3.948 4.704 . 0 0 "[ . 1 . 2]" 2
257 1 39 THR MG 1 40 HIS H 6.000 . 6.500 2.980 2.213 3.701 . 0 0 "[ . 1 . 2]" 2
258 1 39 THR H 1 39 THR HB 2.700 . 2.700 2.687 2.464 2.768 0.068 5 0 "[ . 1 . 2]" 2
259 1 40 HIS HA 1 40 HIS HD2 5.000 . 5.000 3.230 2.620 3.863 . 0 0 "[ . 1 . 2]" 2
260 1 40 HIS HA 1 41 LYS H 2.700 . 2.700 2.275 2.206 2.483 . 0 0 "[ . 1 . 2]" 2
261 1 40 HIS HD2 1 41 LYS H 6.000 . 6.000 3.600 2.454 5.252 . 0 0 "[ . 1 . 2]" 2
262 1 41 LYS HA 1 41 LYS HB3 2.700 . 2.700 2.569 2.490 2.619 . 0 0 "[ . 1 . 2]" 2
263 1 41 LYS HA 1 43 ASP H 5.000 . 5.000 4.457 3.380 5.134 0.134 9 0 "[ . 1 . 2]" 2
264 1 41 LYS HB3 1 42 ASP H 5.000 . 5.000 3.605 2.623 4.413 . 0 0 "[ . 1 . 2]" 2
265 1 41 LYS HB3 1 43 ASP H 5.000 . 5.000 4.178 2.743 5.004 0.004 11 0 "[ . 1 . 2]" 2
266 1 41 LYS H 1 41 LYS HB2 3.300 . 3.300 2.278 2.145 2.514 . 0 0 "[ . 1 . 2]" 2
267 1 41 LYS H 1 41 LYS HG2 5.000 . 5.000 2.975 2.328 3.692 . 0 0 "[ . 1 . 2]" 2
268 1 41 LYS H 1 41 LYS HG3 5.000 . 5.000 3.102 2.161 4.302 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 117
_Distance_constraint_stats_list.Viol_total 39.603
_Distance_constraint_stats_list.Viol_max 0.063
_Distance_constraint_stats_list.Viol_rms 0.0115
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0169
_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 12 GLN 0.203 0.024 19 0 "[ . 1 . 2]"
1 15 GLY 0.029 0.015 14 0 "[ . 1 . 2]"
1 16 SER 0.243 0.040 16 0 "[ . 1 . 2]"
1 18 LYS 0.407 0.041 11 0 "[ . 1 . 2]"
1 25 ILE 0.407 0.041 11 0 "[ . 1 . 2]"
1 27 PHE 0.243 0.040 16 0 "[ . 1 . 2]"
1 29 LEU 0.782 0.063 5 0 "[ . 1 . 2]"
1 32 PHE 0.782 0.063 5 0 "[ . 1 . 2]"
1 33 GLU 0.346 0.055 5 0 "[ . 1 . 2]"
1 36 ASN 0.174 0.024 19 0 "[ . 1 . 2]"
1 39 THR 0.346 0.055 5 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 18 LYS N 1 25 ILE O 3.300 2.500 3.300 2.840 2.613 3.025 . 0 0 "[ . 1 . 2]" 3
2 1 18 LYS H 1 25 ILE O 2.200 . 2.200 2.039 1.697 2.218 0.018 12 0 "[ . 1 . 2]" 3
3 1 16 SER O 1 27 PHE N 3.300 2.500 3.300 2.693 2.594 2.889 . 0 0 "[ . 1 . 2]" 3
4 1 16 SER O 1 27 PHE H 2.200 . 2.200 1.759 1.688 1.938 0.012 6 0 "[ . 1 . 2]" 3
5 1 12 GLN N 1 36 ASN O 3.300 2.500 3.300 2.925 2.594 3.172 . 0 0 "[ . 1 . 2]" 3
6 1 12 GLN H 1 36 ASN O 2.200 . 2.200 2.186 1.887 2.224 0.024 19 0 "[ . 1 . 2]" 3
7 1 33 GLU O 1 39 THR N 3.300 2.500 3.300 2.950 2.881 3.170 . 0 0 "[ . 1 . 2]" 3
8 1 33 GLU O 1 39 THR H 2.200 . 2.200 2.217 2.203 2.255 0.055 5 0 "[ . 1 . 2]" 3
9 1 18 LYS O 1 25 ILE N 3.300 2.500 3.300 3.084 3.037 3.158 . 0 0 "[ . 1 . 2]" 3
10 1 18 LYS O 1 25 ILE H 2.200 . 2.200 2.216 2.175 2.241 0.041 11 0 "[ . 1 . 2]" 3
11 1 33 GLU N 1 39 THR O 3.300 2.500 3.300 2.800 2.592 3.144 . 0 0 "[ . 1 . 2]" 3
12 1 33 GLU H 1 39 THR O 2.200 . 2.200 1.908 1.691 2.202 0.009 2 0 "[ . 1 . 2]" 3
13 1 16 SER N 1 27 PHE O 3.300 2.500 3.300 3.112 2.640 3.217 . 0 0 "[ . 1 . 2]" 3
14 1 16 SER H 1 27 PHE O 2.200 . 2.200 2.163 1.692 2.240 0.040 16 0 "[ . 1 . 2]" 3
15 1 29 LEU O 1 32 PHE N 3.300 2.500 3.300 3.120 3.059 3.153 . 0 0 "[ . 1 . 2]" 3
16 1 29 LEU O 1 32 PHE H 2.200 . 2.200 2.239 2.218 2.263 0.063 5 0 "[ . 1 . 2]" 3
17 1 12 GLN O 1 15 GLY N 3.300 2.500 3.300 2.845 2.759 2.888 . 0 0 "[ . 1 . 2]" 3
18 1 12 GLN O 1 15 GLY H 2.200 . 2.200 2.085 1.905 2.215 0.015 14 0 "[ . 1 . 2]" 3
stop_
save_
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