NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445626 |
2kkg   |
16505 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kkg
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 261
_Distance_constraint_stats_list.Viol_count 762
_Distance_constraint_stats_list.Viol_total 177.197
_Distance_constraint_stats_list.Viol_max 0.079
_Distance_constraint_stats_list.Viol_rms 0.0069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0116
_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 36 TRP 0.025 0.009 1 0 "[ . 1 . 2]"
1 37 GLY 0.015 0.009 1 0 "[ . 1 . 2]"
1 38 GLN 0.118 0.011 10 0 "[ . 1 . 2]"
1 39 PRO 0.279 0.019 10 0 "[ . 1 . 2]"
1 40 HIS 0.175 0.035 10 0 "[ . 1 . 2]"
1 41 GLY 0.093 0.035 10 0 "[ . 1 . 2]"
1 43 GLY 0.612 0.040 10 0 "[ . 1 . 2]"
1 44 TRP 2.193 0.078 9 0 "[ . 1 . 2]"
1 45 GLY 0.739 0.040 6 0 "[ . 1 . 2]"
1 46 GLN 0.861 0.078 9 0 "[ . 1 . 2]"
1 47 PRO 0.370 0.034 14 0 "[ . 1 . 2]"
1 48 HIS 0.149 0.038 5 0 "[ . 1 . 2]"
1 49 GLY 0.107 0.038 5 0 "[ . 1 . 2]"
1 51 GLY 0.667 0.053 14 0 "[ . 1 . 2]"
1 52 TRP 2.013 0.079 9 0 "[ . 1 . 2]"
1 53 GLY 0.724 0.038 4 0 "[ . 1 . 2]"
1 54 GLN 0.564 0.079 9 0 "[ . 1 . 2]"
1 55 PRO 0.342 0.019 5 0 "[ . 1 . 2]"
1 56 HIS 0.130 0.035 5 0 "[ . 1 . 2]"
1 57 GLY 0.065 0.035 5 0 "[ . 1 . 2]"
1 59 GLY 0.619 0.039 5 0 "[ . 1 . 2]"
1 60 TRP 1.719 0.040 4 0 "[ . 1 . 2]"
1 61 GLY 0.743 0.040 4 0 "[ . 1 . 2]"
1 62 GLN 0.335 0.012 10 0 "[ . 1 . 2]"
1 63 PRO 0.297 0.014 20 0 "[ . 1 . 2]"
1 64 HIS 0.121 0.028 9 0 "[ . 1 . 2]"
1 65 GLY 0.094 0.028 9 0 "[ . 1 . 2]"
1 67 GLY 0.651 0.066 17 0 "[ . 1 . 2]"
1 68 TRP 1.828 0.066 17 0 "[ . 1 . 2]"
1 69 GLY 0.730 0.040 5 0 "[ . 1 . 2]"
1 70 GLN 0.306 0.028 17 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 36 TRP HA 1 37 GLY H 2.500 . 3.000 2.437 2.214 2.861 . 0 0 "[ . 1 . 2]" 1
2 1 36 TRP QB 1 37 GLY H 3.000 . 3.500 3.024 1.890 3.501 0.001 17 0 "[ . 1 . 2]" 1
3 1 36 TRP QB 1 38 GLN H 4.000 . 4.500 3.829 2.689 4.500 0.000 17 0 "[ . 1 . 2]" 1
4 1 36 TRP HD1 1 37 GLY H 4.500 . 5.000 3.852 2.438 4.702 . 0 0 "[ . 1 . 2]" 1
5 1 36 TRP HD1 1 38 GLN H 4.500 . 5.000 4.126 2.507 5.004 0.004 5 0 "[ . 1 . 2]" 1
6 1 36 TRP HE3 1 37 GLY H 4.500 . 5.000 3.653 2.550 5.009 0.009 1 0 "[ . 1 . 2]" 1
7 1 36 TRP HE3 1 38 GLN H 4.500 . 5.000 4.519 2.256 5.005 0.005 20 0 "[ . 1 . 2]" 1
8 1 37 GLY QA 1 38 GLN H 2.500 . 3.000 2.682 2.368 2.825 . 0 0 "[ . 1 . 2]" 1
9 1 37 GLY QA 1 38 GLN HA 4.000 . 4.500 4.199 3.951 4.504 0.004 8 0 "[ . 1 . 2]" 1
10 1 37 GLY QA 1 38 GLN QG 4.000 . 4.500 3.959 3.491 4.452 . 0 0 "[ . 1 . 2]" 1
11 1 38 GLN H 1 38 GLN HA 3.000 . 3.500 2.656 2.262 2.938 . 0 0 "[ . 1 . 2]" 1
12 1 38 GLN H 1 38 GLN QB 3.000 . 3.500 2.929 2.419 3.307 . 0 0 "[ . 1 . 2]" 1
13 1 38 GLN H 1 38 GLN QG 4.000 . 4.500 2.881 2.009 3.994 . 0 0 "[ . 1 . 2]" 1
14 1 38 GLN H 1 39 PRO QD 4.000 . 4.500 4.255 4.066 4.415 . 0 0 "[ . 1 . 2]" 1
15 1 38 GLN HA 1 39 PRO HA 4.000 . 4.500 4.402 4.391 4.411 . 0 0 "[ . 1 . 2]" 1
16 1 38 GLN HA 1 39 PRO QB 4.500 . 5.000 4.618 4.570 4.659 . 0 0 "[ . 1 . 2]" 1
17 1 38 GLN HA 1 39 PRO QD 2.500 . 3.000 2.150 2.135 2.251 . 0 0 "[ . 1 . 2]" 1
18 1 38 GLN HA 1 39 PRO QG 4.000 . 4.500 4.060 4.040 4.171 . 0 0 "[ . 1 . 2]" 1
19 1 38 GLN QB 1 39 PRO QD 4.500 . 5.000 1.954 1.928 1.993 . 0 0 "[ . 1 . 2]" 1
20 1 38 GLN QG 1 39 PRO HA 4.500 . 5.000 4.457 4.038 4.599 . 0 0 "[ . 1 . 2]" 1
21 1 38 GLN QG 1 39 PRO QB 4.500 . 5.000 4.944 4.115 5.010 0.010 5 0 "[ . 1 . 2]" 1
22 1 38 GLN QG 1 39 PRO QD 4.000 . 4.500 3.376 2.190 3.510 . 0 0 "[ . 1 . 2]" 1
23 1 38 GLN QG 1 39 PRO QG 4.500 . 5.000 4.344 3.057 4.530 . 0 0 "[ . 1 . 2]" 1
24 1 38 GLN QG 1 40 HIS QB 4.500 . 5.000 4.956 4.466 5.011 0.011 10 0 "[ . 1 . 2]" 1
25 1 39 PRO HA 1 40 HIS H 2.500 . 3.000 2.218 2.150 2.285 . 0 0 "[ . 1 . 2]" 1
26 1 39 PRO HA 1 40 HIS QB 4.500 . 5.000 4.134 3.977 4.561 . 0 0 "[ . 1 . 2]" 1
27 1 39 PRO HA 1 43 GLY QA 4.500 . 5.000 4.166 4.016 4.491 . 0 0 "[ . 1 . 2]" 1
28 1 39 PRO HA 1 44 TRP HA 4.500 . 5.000 4.968 4.736 5.007 0.007 10 0 "[ . 1 . 2]" 1
29 1 39 PRO HA 1 44 TRP HE1 4.500 . 5.000 4.960 4.697 5.009 0.009 10 0 "[ . 1 . 2]" 1
30 1 39 PRO QB 1 40 HIS H 4.000 . 4.500 3.036 2.814 3.400 . 0 0 "[ . 1 . 2]" 1
31 1 39 PRO QB 1 40 HIS HA 4.000 . 4.500 4.389 4.291 4.501 0.001 11 0 "[ . 1 . 2]" 1
32 1 39 PRO QD 1 40 HIS H 4.500 . 5.000 4.993 4.943 5.006 0.006 6 0 "[ . 1 . 2]" 1
33 1 39 PRO QD 1 44 TRP HE1 4.500 . 5.000 2.220 1.974 3.433 . 0 0 "[ . 1 . 2]" 1
34 1 39 PRO QG 1 40 HIS H 4.500 . 5.000 4.513 4.392 4.699 . 0 0 "[ . 1 . 2]" 1
35 1 39 PRO QG 1 40 HIS HA 4.500 . 5.000 4.982 4.854 5.004 0.004 14 0 "[ . 1 . 2]" 1
36 1 39 PRO QG 1 41 GLY H 4.500 . 5.000 4.632 3.963 5.011 0.011 10 0 "[ . 1 . 2]" 1
37 1 39 PRO QG 1 44 TRP H 4.500 . 5.000 5.002 4.991 5.019 0.019 10 0 "[ . 1 . 2]" 1
38 1 40 HIS H 1 40 HIS HA 2.500 . 3.000 2.924 2.907 2.941 . 0 0 "[ . 1 . 2]" 1
39 1 40 HIS H 1 40 HIS QB 3.000 . 3.500 2.416 2.192 2.905 . 0 0 "[ . 1 . 2]" 1
40 1 40 HIS H 1 40 HIS HD2 4.500 . 5.000 4.424 2.390 4.999 . 0 0 "[ . 1 . 2]" 1
41 1 40 HIS H 1 41 GLY QA 4.500 . 5.000 4.296 4.143 4.804 . 0 0 "[ . 1 . 2]" 1
42 1 40 HIS HA 1 41 GLY H 3.000 . 3.500 3.342 2.152 3.495 . 0 0 "[ . 1 . 2]" 1
43 1 40 HIS HA 1 41 GLY QA 4.000 . 4.500 4.185 3.885 4.285 . 0 0 "[ . 1 . 2]" 1
44 1 40 HIS QB 1 41 GLY H 3.000 . 3.500 3.159 2.783 3.535 0.035 10 0 "[ . 1 . 2]" 1
45 1 41 GLY H 1 41 GLY QA 2.500 . 3.000 2.431 2.303 2.502 . 0 0 "[ . 1 . 2]" 1
46 1 43 GLY QA 1 44 TRP H 2.500 . 3.000 2.234 2.197 2.266 . 0 0 "[ . 1 . 2]" 1
47 1 43 GLY QA 1 44 TRP HE1 3.000 . 3.500 3.531 3.524 3.540 0.040 10 0 "[ . 1 . 2]" 1
48 1 44 TRP H 1 44 TRP HA 2.500 . 3.000 2.911 2.906 2.932 . 0 0 "[ . 1 . 2]" 1
49 1 44 TRP H 1 44 TRP QB 3.000 . 3.500 3.292 3.240 3.304 . 0 0 "[ . 1 . 2]" 1
50 1 44 TRP H 1 44 TRP HD1 3.000 . 3.500 2.900 2.705 2.975 . 0 0 "[ . 1 . 2]" 1
51 1 44 TRP H 1 44 TRP HE1 4.500 . 5.000 4.281 4.120 4.335 . 0 0 "[ . 1 . 2]" 1
52 1 44 TRP H 1 44 TRP HE3 4.500 . 5.000 4.848 4.823 4.868 . 0 0 "[ . 1 . 2]" 1
53 1 44 TRP H 1 45 GLY H 3.000 . 3.500 2.711 2.668 2.742 . 0 0 "[ . 1 . 2]" 1
54 1 44 TRP H 1 46 GLN QG 4.500 . 5.000 2.360 2.311 2.416 . 0 0 "[ . 1 . 2]" 1
55 1 44 TRP HA 1 45 GLY H 3.000 . 3.500 3.537 3.535 3.540 0.040 6 0 "[ . 1 . 2]" 1
56 1 44 TRP HA 1 45 GLY QA 4.000 . 4.500 4.252 4.239 4.266 . 0 0 "[ . 1 . 2]" 1
57 1 44 TRP HA 1 46 GLN QG 4.500 . 5.000 5.002 4.999 5.004 0.004 13 0 "[ . 1 . 2]" 1
58 1 44 TRP QB 1 44 TRP HE1 4.000 . 4.500 4.495 4.492 4.503 0.003 10 0 "[ . 1 . 2]" 1
59 1 44 TRP QB 1 46 GLN H 4.000 . 4.500 4.203 4.136 4.253 . 0 0 "[ . 1 . 2]" 1
60 1 44 TRP QB 1 46 GLN QG 4.500 . 5.000 4.962 4.760 5.078 0.078 9 0 "[ . 1 . 2]" 1
61 1 44 TRP HD1 1 45 GLY H 4.500 . 5.000 4.203 4.175 4.216 . 0 0 "[ . 1 . 2]" 1
62 1 44 TRP HD1 1 46 GLN H 4.500 . 5.000 5.010 5.005 5.014 0.014 8 0 "[ . 1 . 2]" 1
63 1 44 TRP HE1 1 46 GLN QB 4.500 . 5.000 4.804 4.589 5.000 0.000 10 0 "[ . 1 . 2]" 1
64 1 44 TRP HE1 1 46 GLN QG 4.500 . 5.000 4.739 4.303 5.002 0.002 9 0 "[ . 1 . 2]" 1
65 1 44 TRP HE3 1 45 GLY H 4.500 . 5.000 2.446 2.417 2.581 . 0 0 "[ . 1 . 2]" 1
66 1 44 TRP HE3 1 46 GLN H 4.500 . 5.000 4.271 3.961 4.642 . 0 0 "[ . 1 . 2]" 1
67 1 45 GLY H 1 45 GLY QA 2.500 . 3.000 2.329 2.300 2.357 . 0 0 "[ . 1 . 2]" 1
68 1 45 GLY H 1 46 GLN H 3.000 . 3.500 2.153 2.022 2.350 . 0 0 "[ . 1 . 2]" 1
69 1 45 GLY H 1 46 GLN QB 4.500 . 5.000 4.059 3.964 4.168 . 0 0 "[ . 1 . 2]" 1
70 1 45 GLY H 1 46 GLN QG 4.500 . 5.000 3.681 3.408 3.884 . 0 0 "[ . 1 . 2]" 1
71 1 45 GLY QA 1 46 GLN H 2.500 . 3.000 2.884 2.858 2.912 . 0 0 "[ . 1 . 2]" 1
72 1 45 GLY QA 1 46 GLN HA 4.000 . 4.500 4.081 4.030 4.114 . 0 0 "[ . 1 . 2]" 1
73 1 45 GLY QA 1 46 GLN QG 4.000 . 4.500 4.413 4.346 4.492 . 0 0 "[ . 1 . 2]" 1
74 1 46 GLN H 1 46 GLN HA 3.000 . 3.500 2.835 2.783 2.933 . 0 0 "[ . 1 . 2]" 1
75 1 46 GLN H 1 46 GLN QB 3.000 . 3.500 2.494 2.394 2.728 . 0 0 "[ . 1 . 2]" 1
76 1 46 GLN H 1 46 GLN QG 4.000 . 4.500 2.137 2.004 2.263 . 0 0 "[ . 1 . 2]" 1
77 1 46 GLN H 1 47 PRO QD 4.000 . 4.500 4.394 4.374 4.419 . 0 0 "[ . 1 . 2]" 1
78 1 46 GLN HA 1 47 PRO HA 4.000 . 4.500 4.404 4.397 4.413 . 0 0 "[ . 1 . 2]" 1
79 1 46 GLN HA 1 47 PRO QB 4.500 . 5.000 4.640 4.548 4.728 . 0 0 "[ . 1 . 2]" 1
80 1 46 GLN HA 1 47 PRO QD 3.000 . 3.500 2.140 2.121 2.150 . 0 0 "[ . 1 . 2]" 1
81 1 46 GLN HA 1 47 PRO QG 4.000 . 4.500 4.046 4.018 4.066 . 0 0 "[ . 1 . 2]" 1
82 1 46 GLN QB 1 47 PRO QD 4.500 . 5.000 1.962 1.944 1.992 . 0 0 "[ . 1 . 2]" 1
83 1 46 GLN QG 1 47 PRO HA 4.500 . 5.000 4.553 4.395 4.714 . 0 0 "[ . 1 . 2]" 1
84 1 46 GLN QG 1 47 PRO QB 4.500 . 5.000 5.006 5.001 5.010 0.010 9 0 "[ . 1 . 2]" 1
85 1 46 GLN QG 1 47 PRO QD 4.000 . 4.500 3.485 3.372 3.584 . 0 0 "[ . 1 . 2]" 1
86 1 46 GLN QG 1 47 PRO QG 4.500 . 5.000 4.417 4.367 4.565 . 0 0 "[ . 1 . 2]" 1
87 1 46 GLN QG 1 48 HIS QB 4.500 . 5.000 4.866 4.369 5.003 0.003 6 0 "[ . 1 . 2]" 1
88 1 47 PRO HA 1 48 HIS H 2.500 . 3.000 2.260 2.172 2.325 . 0 0 "[ . 1 . 2]" 1
89 1 47 PRO HA 1 48 HIS QB 4.500 . 5.000 4.217 3.966 4.477 . 0 0 "[ . 1 . 2]" 1
90 1 47 PRO HA 1 51 GLY QA 4.500 . 5.000 4.166 3.410 4.467 . 0 0 "[ . 1 . 2]" 1
91 1 47 PRO HA 1 52 TRP HA 4.500 . 5.000 4.878 4.274 5.014 0.014 14 0 "[ . 1 . 2]" 1
92 1 47 PRO HA 1 52 TRP HE1 4.500 . 5.000 4.867 3.021 5.010 0.010 5 0 "[ . 1 . 2]" 1
93 1 47 PRO QB 1 48 HIS H 4.000 . 4.500 2.887 2.713 3.180 . 0 0 "[ . 1 . 2]" 1
94 1 47 PRO QB 1 48 HIS HA 4.000 . 4.500 4.293 4.090 4.443 . 0 0 "[ . 1 . 2]" 1
95 1 47 PRO QD 1 48 HIS H 4.500 . 5.000 4.996 4.982 5.005 0.005 15 0 "[ . 1 . 2]" 1
96 1 47 PRO QD 1 52 TRP HE1 4.500 . 5.000 2.312 1.965 3.540 . 0 0 "[ . 1 . 2]" 1
97 1 47 PRO QG 1 48 HIS H 4.500 . 5.000 4.443 4.325 4.651 . 0 0 "[ . 1 . 2]" 1
98 1 47 PRO QG 1 48 HIS HA 4.500 . 5.000 4.961 4.787 5.003 0.003 17 0 "[ . 1 . 2]" 1
99 1 47 PRO QG 1 49 GLY H 4.500 . 5.000 4.804 3.916 5.006 0.006 5 0 "[ . 1 . 2]" 1
100 1 47 PRO QG 1 52 TRP H 4.500 . 5.000 4.989 4.853 5.034 0.034 14 0 "[ . 1 . 2]" 1
101 1 48 HIS H 1 48 HIS HA 2.500 . 3.000 2.935 2.916 2.948 . 0 0 "[ . 1 . 2]" 1
102 1 48 HIS H 1 48 HIS QB 3.000 . 3.500 2.665 2.342 3.046 . 0 0 "[ . 1 . 2]" 1
103 1 48 HIS H 1 48 HIS HD2 4.500 . 5.000 4.300 2.433 5.001 0.001 8 0 "[ . 1 . 2]" 1
104 1 48 HIS H 1 49 GLY QA 4.500 . 5.000 4.281 3.888 5.002 0.002 14 0 "[ . 1 . 2]" 1
105 1 48 HIS HA 1 49 GLY H 3.000 . 3.500 3.249 2.153 3.496 . 0 0 "[ . 1 . 2]" 1
106 1 48 HIS HA 1 49 GLY QA 4.000 . 4.500 4.164 3.885 4.301 . 0 0 "[ . 1 . 2]" 1
107 1 48 HIS QB 1 49 GLY H 3.000 . 3.500 3.261 2.791 3.538 0.038 5 0 "[ . 1 . 2]" 1
108 1 49 GLY H 1 49 GLY QA 2.500 . 3.000 2.412 2.194 2.502 . 0 0 "[ . 1 . 2]" 1
109 1 51 GLY QA 1 52 TRP H 2.500 . 3.000 2.234 2.159 2.272 . 0 0 "[ . 1 . 2]" 1
110 1 51 GLY QA 1 52 TRP HE1 3.000 . 3.500 3.533 3.524 3.553 0.053 14 0 "[ . 1 . 2]" 1
111 1 52 TRP H 1 52 TRP HA 2.500 . 3.000 2.915 2.909 2.946 . 0 0 "[ . 1 . 2]" 1
112 1 52 TRP H 1 52 TRP QB 3.000 . 3.500 3.280 3.155 3.302 . 0 0 "[ . 1 . 2]" 1
113 1 52 TRP H 1 52 TRP HD1 3.000 . 3.500 2.862 2.471 2.993 . 0 0 "[ . 1 . 2]" 1
114 1 52 TRP H 1 52 TRP HE1 4.500 . 5.000 4.247 3.891 4.332 . 0 0 "[ . 1 . 2]" 1
115 1 52 TRP H 1 52 TRP HE3 4.500 . 5.000 4.843 4.779 4.873 . 0 0 "[ . 1 . 2]" 1
116 1 52 TRP H 1 53 GLY H 3.000 . 3.500 2.719 2.687 2.755 . 0 0 "[ . 1 . 2]" 1
117 1 52 TRP H 1 54 GLN QG 4.500 . 5.000 2.353 2.282 2.436 . 0 0 "[ . 1 . 2]" 1
118 1 52 TRP HA 1 53 GLY H 3.000 . 3.500 3.536 3.535 3.538 0.038 4 0 "[ . 1 . 2]" 1
119 1 52 TRP HA 1 53 GLY QA 4.000 . 4.500 4.253 4.238 4.270 . 0 0 "[ . 1 . 2]" 1
120 1 52 TRP HA 1 54 GLN QG 4.500 . 5.000 4.995 4.858 5.007 0.007 20 0 "[ . 1 . 2]" 1
121 1 52 TRP QB 1 52 TRP HE1 4.000 . 4.500 4.497 4.491 4.509 0.009 14 0 "[ . 1 . 2]" 1
122 1 52 TRP QB 1 54 GLN H 4.000 . 4.500 4.193 4.055 4.251 . 0 0 "[ . 1 . 2]" 1
123 1 52 TRP QB 1 54 GLN QG 4.500 . 5.000 4.945 4.836 5.079 0.079 9 0 "[ . 1 . 2]" 1
124 1 52 TRP HD1 1 53 GLY H 4.500 . 5.000 4.210 4.177 4.284 . 0 0 "[ . 1 . 2]" 1
125 1 52 TRP HD1 1 54 GLN H 4.500 . 5.000 5.010 5.001 5.015 0.015 5 0 "[ . 1 . 2]" 1
126 1 52 TRP HE1 1 54 GLN QB 4.500 . 5.000 4.863 4.538 5.003 0.003 20 0 "[ . 1 . 2]" 1
127 1 52 TRP HE1 1 54 GLN QG 4.500 . 5.000 4.711 4.338 5.004 0.004 9 0 "[ . 1 . 2]" 1
128 1 52 TRP HE3 1 53 GLY H 4.500 . 5.000 2.458 2.328 2.706 . 0 0 "[ . 1 . 2]" 1
129 1 52 TRP HE3 1 54 GLN H 4.500 . 5.000 4.303 4.014 4.703 . 0 0 "[ . 1 . 2]" 1
130 1 53 GLY H 1 53 GLY QA 2.500 . 3.000 2.324 2.292 2.360 . 0 0 "[ . 1 . 2]" 1
131 1 53 GLY H 1 54 GLN H 3.000 . 3.500 2.165 2.034 2.387 . 0 0 "[ . 1 . 2]" 1
132 1 53 GLY H 1 54 GLN QB 4.500 . 5.000 4.071 3.960 4.188 . 0 0 "[ . 1 . 2]" 1
133 1 53 GLY H 1 54 GLN QG 4.500 . 5.000 3.681 3.563 3.888 . 0 0 "[ . 1 . 2]" 1
134 1 53 GLY QA 1 54 GLN H 2.500 . 3.000 2.885 2.854 2.929 . 0 0 "[ . 1 . 2]" 1
135 1 53 GLY QA 1 54 GLN HA 4.000 . 4.500 4.076 4.024 4.138 . 0 0 "[ . 1 . 2]" 1
136 1 53 GLY QA 1 54 GLN QG 4.000 . 4.500 4.424 4.381 4.476 . 0 0 "[ . 1 . 2]" 1
137 1 54 GLN H 1 54 GLN HA 3.000 . 3.500 2.840 2.783 2.941 . 0 0 "[ . 1 . 2]" 1
138 1 54 GLN H 1 54 GLN QB 3.000 . 3.500 2.507 2.401 2.790 . 0 0 "[ . 1 . 2]" 1
139 1 54 GLN H 1 54 GLN QG 4.000 . 4.500 2.138 2.002 2.246 . 0 0 "[ . 1 . 2]" 1
140 1 54 GLN H 1 55 PRO QD 4.000 . 4.500 4.396 4.381 4.414 . 0 0 "[ . 1 . 2]" 1
141 1 54 GLN HA 1 55 PRO HA 4.000 . 4.500 4.405 4.401 4.411 . 0 0 "[ . 1 . 2]" 1
142 1 54 GLN HA 1 55 PRO QB 4.500 . 5.000 4.639 4.605 4.670 . 0 0 "[ . 1 . 2]" 1
143 1 54 GLN HA 1 55 PRO QD 3.000 . 3.500 2.142 2.112 2.151 . 0 0 "[ . 1 . 2]" 1
144 1 54 GLN HA 1 55 PRO QG 4.000 . 4.500 4.046 4.009 4.056 . 0 0 "[ . 1 . 2]" 1
145 1 54 GLN QB 1 55 PRO QD 4.500 . 5.000 1.966 1.943 2.039 . 0 0 "[ . 1 . 2]" 1
146 1 54 GLN QG 1 55 PRO HA 4.500 . 5.000 4.552 4.465 4.619 . 0 0 "[ . 1 . 2]" 1
147 1 54 GLN QG 1 55 PRO QB 4.500 . 5.000 5.007 5.003 5.014 0.014 9 0 "[ . 1 . 2]" 1
148 1 54 GLN QG 1 55 PRO QD 4.000 . 4.500 3.485 3.450 3.541 . 0 0 "[ . 1 . 2]" 1
149 1 54 GLN QG 1 55 PRO QG 4.500 . 5.000 4.411 4.384 4.467 . 0 0 "[ . 1 . 2]" 1
150 1 54 GLN QG 1 56 HIS QB 4.500 . 5.000 4.932 4.735 5.011 0.011 5 0 "[ . 1 . 2]" 1
151 1 55 PRO HA 1 56 HIS H 2.500 . 3.000 2.242 2.180 2.333 . 0 0 "[ . 1 . 2]" 1
152 1 55 PRO HA 1 56 HIS QB 4.500 . 5.000 4.138 3.975 4.566 . 0 0 "[ . 1 . 2]" 1
153 1 55 PRO HA 1 59 GLY QA 4.500 . 5.000 4.238 3.944 4.418 . 0 0 "[ . 1 . 2]" 1
154 1 55 PRO HA 1 60 TRP HA 4.500 . 5.000 4.815 3.947 5.007 0.007 5 0 "[ . 1 . 2]" 1
155 1 55 PRO HA 1 60 TRP HE1 4.500 . 5.000 4.986 4.738 5.008 0.008 5 0 "[ . 1 . 2]" 1
156 1 55 PRO QB 1 56 HIS H 4.000 . 4.500 2.935 2.693 3.161 . 0 0 "[ . 1 . 2]" 1
157 1 55 PRO QB 1 56 HIS HA 4.000 . 4.500 4.322 4.234 4.435 . 0 0 "[ . 1 . 2]" 1
158 1 55 PRO QD 1 56 HIS H 4.500 . 5.000 5.000 4.982 5.005 0.005 7 0 "[ . 1 . 2]" 1
159 1 55 PRO QD 1 60 TRP HE1 4.500 . 5.000 2.340 1.966 3.423 . 0 0 "[ . 1 . 2]" 1
160 1 55 PRO QG 1 56 HIS H 4.500 . 5.000 4.471 4.298 4.582 . 0 0 "[ . 1 . 2]" 1
161 1 55 PRO QG 1 56 HIS HA 4.500 . 5.000 4.974 4.855 5.006 0.006 11 0 "[ . 1 . 2]" 1
162 1 55 PRO QG 1 57 GLY H 4.500 . 5.000 4.844 3.908 5.010 0.010 5 0 "[ . 1 . 2]" 1
163 1 55 PRO QG 1 60 TRP H 4.500 . 5.000 5.004 5.000 5.019 0.019 5 0 "[ . 1 . 2]" 1
164 1 56 HIS H 1 56 HIS HA 2.500 . 3.000 2.934 2.916 2.945 . 0 0 "[ . 1 . 2]" 1
165 1 56 HIS H 1 56 HIS QB 3.000 . 3.500 2.525 2.302 2.973 . 0 0 "[ . 1 . 2]" 1
166 1 56 HIS H 1 56 HIS HD2 4.500 . 5.000 4.422 2.464 5.002 0.002 12 0 "[ . 1 . 2]" 1
167 1 56 HIS H 1 57 GLY QA 4.500 . 5.000 4.214 4.060 4.807 . 0 0 "[ . 1 . 2]" 1
168 1 56 HIS HA 1 57 GLY H 3.000 . 3.500 3.397 2.153 3.498 . 0 0 "[ . 1 . 2]" 1
169 1 56 HIS HA 1 57 GLY QA 4.000 . 4.500 4.221 3.885 4.300 . 0 0 "[ . 1 . 2]" 1
170 1 56 HIS QB 1 57 GLY H 3.000 . 3.500 3.086 2.782 3.535 0.035 5 0 "[ . 1 . 2]" 1
171 1 57 GLY H 1 57 GLY QA 2.500 . 3.000 2.390 2.303 2.480 . 0 0 "[ . 1 . 2]" 1
172 1 59 GLY QA 1 60 TRP H 2.500 . 3.000 2.246 2.215 2.272 . 0 0 "[ . 1 . 2]" 1
173 1 59 GLY QA 1 60 TRP HE1 3.000 . 3.500 3.531 3.527 3.539 0.039 5 0 "[ . 1 . 2]" 1
174 1 60 TRP H 1 60 TRP HA 2.500 . 3.000 2.913 2.908 2.932 . 0 0 "[ . 1 . 2]" 1
175 1 60 TRP H 1 60 TRP QB 3.000 . 3.500 3.288 3.239 3.300 . 0 0 "[ . 1 . 2]" 1
176 1 60 TRP H 1 60 TRP HD1 3.000 . 3.500 2.880 2.713 2.951 . 0 0 "[ . 1 . 2]" 1
177 1 60 TRP H 1 60 TRP HE1 4.500 . 5.000 4.267 4.124 4.307 . 0 0 "[ . 1 . 2]" 1
178 1 60 TRP H 1 60 TRP HE3 4.500 . 5.000 4.853 4.818 4.885 . 0 0 "[ . 1 . 2]" 1
179 1 60 TRP H 1 61 GLY H 3.000 . 3.500 2.710 2.658 2.734 . 0 0 "[ . 1 . 2]" 1
180 1 60 TRP H 1 62 GLN QG 4.500 . 5.000 2.348 2.225 2.453 . 0 0 "[ . 1 . 2]" 1
181 1 60 TRP HA 1 61 GLY H 3.000 . 3.500 3.537 3.536 3.540 0.040 4 0 "[ . 1 . 2]" 1
182 1 60 TRP HA 1 61 GLY QA 4.000 . 4.500 4.254 4.240 4.267 . 0 0 "[ . 1 . 2]" 1
183 1 60 TRP HA 1 62 GLN QG 4.500 . 5.000 4.987 4.860 5.005 0.005 2 0 "[ . 1 . 2]" 1
184 1 60 TRP QB 1 60 TRP HE1 4.000 . 4.500 4.496 4.492 4.503 0.003 5 0 "[ . 1 . 2]" 1
185 1 60 TRP QB 1 62 GLN H 4.000 . 4.500 4.213 4.121 4.287 . 0 0 "[ . 1 . 2]" 1
186 1 60 TRP HD1 1 61 GLY H 4.500 . 5.000 4.196 4.167 4.239 . 0 0 "[ . 1 . 2]" 1
187 1 60 TRP HD1 1 62 GLN H 4.500 . 5.000 5.010 5.005 5.012 0.012 10 0 "[ . 1 . 2]" 1
188 1 60 TRP HE1 1 62 GLN QB 4.500 . 5.000 4.835 4.591 4.979 . 0 0 "[ . 1 . 2]" 1
189 1 60 TRP HE1 1 62 GLN QG 4.500 . 5.000 4.753 4.539 5.000 0.000 12 0 "[ . 1 . 2]" 1
190 1 60 TRP HE3 1 61 GLY H 4.500 . 5.000 2.459 2.378 2.590 . 0 0 "[ . 1 . 2]" 1
191 1 60 TRP HE3 1 62 GLN H 4.500 . 5.000 4.294 3.958 4.752 . 0 0 "[ . 1 . 2]" 1
192 1 61 GLY H 1 61 GLY QA 2.500 . 3.000 2.323 2.296 2.360 . 0 0 "[ . 1 . 2]" 1
193 1 61 GLY H 1 62 GLN H 3.000 . 3.500 2.161 2.023 2.383 . 0 0 "[ . 1 . 2]" 1
194 1 61 GLY H 1 62 GLN QB 4.500 . 5.000 4.078 3.957 4.190 . 0 0 "[ . 1 . 2]" 1
195 1 61 GLY H 1 62 GLN QG 4.500 . 5.000 3.682 3.551 3.895 . 0 0 "[ . 1 . 2]" 1
196 1 61 GLY QA 1 62 GLN H 2.500 . 3.000 2.879 2.858 2.913 . 0 0 "[ . 1 . 2]" 1
197 1 61 GLY QA 1 62 GLN HA 4.000 . 4.500 4.078 4.038 4.112 . 0 0 "[ . 1 . 2]" 1
198 1 62 GLN H 1 62 GLN HA 3.000 . 3.500 2.833 2.781 2.922 . 0 0 "[ . 1 . 2]" 1
199 1 62 GLN H 1 62 GLN QB 3.000 . 3.500 2.494 2.406 2.687 . 0 0 "[ . 1 . 2]" 1
200 1 62 GLN H 1 62 GLN QG 4.000 . 4.500 2.136 2.010 2.236 . 0 0 "[ . 1 . 2]" 1
201 1 62 GLN H 1 63 PRO QD 4.000 . 4.500 4.394 4.374 4.415 . 0 0 "[ . 1 . 2]" 1
202 1 62 GLN HA 1 63 PRO HA 4.000 . 4.500 4.404 4.398 4.407 . 0 0 "[ . 1 . 2]" 1
203 1 62 GLN HA 1 63 PRO QB 4.500 . 5.000 4.643 4.605 4.703 . 0 0 "[ . 1 . 2]" 1
204 1 62 GLN HA 1 63 PRO QD 3.000 . 3.500 2.142 2.120 2.149 . 0 0 "[ . 1 . 2]" 1
205 1 62 GLN HA 1 63 PRO QG 4.000 . 4.500 4.045 4.020 4.055 . 0 0 "[ . 1 . 2]" 1
206 1 62 GLN QB 1 63 PRO QD 4.500 . 5.000 1.964 1.953 2.030 . 0 0 "[ . 1 . 2]" 1
207 1 62 GLN QG 1 63 PRO HA 4.500 . 5.000 4.568 4.521 4.673 . 0 0 "[ . 1 . 2]" 1
208 1 62 GLN QG 1 63 PRO QB 4.500 . 5.000 5.006 5.000 5.009 0.009 13 0 "[ . 1 . 2]" 1
209 1 62 GLN QG 1 63 PRO QG 4.500 . 5.000 4.398 4.367 4.424 . 0 0 "[ . 1 . 2]" 1
210 1 63 PRO HA 1 64 HIS H 2.500 . 3.000 2.279 2.186 2.503 . 0 0 "[ . 1 . 2]" 1
211 1 63 PRO HA 1 64 HIS QB 4.500 . 5.000 4.265 3.940 4.539 . 0 0 "[ . 1 . 2]" 1
212 1 63 PRO HA 1 67 GLY QA 4.500 . 5.000 4.264 4.077 4.589 . 0 0 "[ . 1 . 2]" 1
213 1 63 PRO HA 1 68 TRP HA 4.500 . 5.000 4.946 4.722 5.006 0.006 18 0 "[ . 1 . 2]" 1
214 1 63 PRO HA 1 68 TRP HE1 4.500 . 5.000 4.990 4.792 5.009 0.009 9 0 "[ . 1 . 2]" 1
215 1 63 PRO QB 1 64 HIS H 4.000 . 4.500 2.846 2.326 3.115 . 0 0 "[ . 1 . 2]" 1
216 1 63 PRO QB 1 64 HIS HA 4.000 . 4.500 4.296 4.145 4.433 . 0 0 "[ . 1 . 2]" 1
217 1 63 PRO QD 1 64 HIS H 4.500 . 5.000 4.988 4.895 5.005 0.005 16 0 "[ . 1 . 2]" 1
218 1 63 PRO QD 1 68 TRP HE1 4.500 . 5.000 2.575 1.972 3.555 . 0 0 "[ . 1 . 2]" 1
219 1 63 PRO QG 1 64 HIS H 4.500 . 5.000 4.410 4.020 4.566 . 0 0 "[ . 1 . 2]" 1
220 1 63 PRO QG 1 64 HIS HA 4.500 . 5.000 4.962 4.860 5.006 0.006 17 0 "[ . 1 . 2]" 1
221 1 63 PRO QG 1 65 GLY H 4.500 . 5.000 4.882 4.119 5.003 0.003 18 0 "[ . 1 . 2]" 1
222 1 63 PRO QG 1 68 TRP H 4.500 . 5.000 4.997 4.879 5.014 0.014 20 0 "[ . 1 . 2]" 1
223 1 64 HIS H 1 64 HIS HA 2.500 . 3.000 2.934 2.918 2.948 . 0 0 "[ . 1 . 2]" 1
224 1 64 HIS H 1 64 HIS QB 3.000 . 3.500 2.495 2.244 3.048 . 0 0 "[ . 1 . 2]" 1
225 1 64 HIS H 1 64 HIS HD2 4.500 . 5.000 3.859 2.303 4.941 . 0 0 "[ . 1 . 2]" 1
226 1 64 HIS H 1 65 GLY QA 4.500 . 5.000 4.261 4.045 4.773 . 0 0 "[ . 1 . 2]" 1
227 1 64 HIS HA 1 65 GLY H 3.000 . 3.500 3.292 2.154 3.496 . 0 0 "[ . 1 . 2]" 1
228 1 64 HIS HA 1 65 GLY QA 4.000 . 4.500 4.206 3.888 4.301 . 0 0 "[ . 1 . 2]" 1
229 1 64 HIS QB 1 65 GLY H 3.000 . 3.500 2.994 2.768 3.528 0.028 9 0 "[ . 1 . 2]" 1
230 1 65 GLY H 1 65 GLY QA 2.500 . 3.000 2.358 2.269 2.488 . 0 0 "[ . 1 . 2]" 1
231 1 67 GLY QA 1 68 TRP H 2.500 . 3.000 2.239 2.169 2.266 . 0 0 "[ . 1 . 2]" 1
232 1 67 GLY QA 1 68 TRP HE1 3.000 . 3.500 3.533 3.526 3.566 0.066 17 0 "[ . 1 . 2]" 1
233 1 68 TRP H 1 68 TRP HA 2.500 . 3.000 2.909 2.879 2.922 . 0 0 "[ . 1 . 2]" 1
234 1 68 TRP H 1 68 TRP QB 3.000 . 3.500 3.294 3.265 3.351 . 0 0 "[ . 1 . 2]" 1
235 1 68 TRP H 1 68 TRP HD1 3.000 . 3.500 2.906 2.702 3.242 . 0 0 "[ . 1 . 2]" 1
236 1 68 TRP H 1 68 TRP HE1 4.500 . 5.000 4.287 4.187 4.504 . 0 0 "[ . 1 . 2]" 1
237 1 68 TRP H 1 68 TRP HE3 4.500 . 5.000 4.848 4.708 5.009 0.009 17 0 "[ . 1 . 2]" 1
238 1 68 TRP H 1 69 GLY H 3.000 . 3.500 2.647 1.884 2.744 . 0 0 "[ . 1 . 2]" 1
239 1 68 TRP H 1 70 GLN QG 4.500 . 5.000 2.444 2.378 2.652 . 0 0 "[ . 1 . 2]" 1
240 1 68 TRP HA 1 69 GLY H 3.000 . 3.500 3.511 3.021 3.540 0.040 5 0 "[ . 1 . 2]" 1
241 1 68 TRP HA 1 69 GLY QA 4.000 . 4.500 4.225 4.065 4.252 . 0 0 "[ . 1 . 2]" 1
242 1 68 TRP HA 1 70 GLN QG 4.500 . 5.000 4.989 4.739 5.028 0.028 17 0 "[ . 1 . 2]" 1
243 1 68 TRP QB 1 68 TRP HE1 4.000 . 4.500 4.494 4.465 4.497 . 0 0 "[ . 1 . 2]" 1
244 1 68 TRP QB 1 70 GLN H 4.000 . 4.500 4.174 3.951 4.229 . 0 0 "[ . 1 . 2]" 1
245 1 68 TRP QB 1 70 GLN QG 4.500 . 5.000 4.580 3.988 4.845 . 0 0 "[ . 1 . 2]" 1
246 1 68 TRP HD1 1 69 GLY H 4.500 . 5.000 4.224 3.793 5.005 0.005 4 0 "[ . 1 . 2]" 1
247 1 68 TRP HD1 1 70 GLN H 4.500 . 5.000 5.010 5.007 5.025 0.025 4 0 "[ . 1 . 2]" 1
248 1 68 TRP HE1 1 70 GLN QB 4.500 . 5.000 4.690 4.405 5.014 0.014 17 0 "[ . 1 . 2]" 1
249 1 68 TRP HE1 1 70 GLN QG 4.500 . 5.000 3.893 3.208 4.546 . 0 0 "[ . 1 . 2]" 1
250 1 68 TRP HE3 1 69 GLY H 4.500 . 5.000 2.609 2.415 5.027 0.027 4 0 "[ . 1 . 2]" 1
251 1 68 TRP HE3 1 70 GLN H 4.500 . 5.000 4.097 3.250 4.316 . 0 0 "[ . 1 . 2]" 1
252 1 69 GLY H 1 69 GLY QA 2.500 . 3.000 2.395 2.295 2.467 . 0 0 "[ . 1 . 2]" 1
253 1 69 GLY H 1 70 GLN H 3.000 . 3.500 2.118 1.959 2.497 . 0 0 "[ . 1 . 2]" 1
254 1 69 GLY H 1 70 GLN QB 4.500 . 5.000 4.216 3.998 4.842 . 0 0 "[ . 1 . 2]" 1
255 1 69 GLY H 1 70 GLN QG 4.500 . 5.000 3.251 2.483 3.494 . 0 0 "[ . 1 . 2]" 1
256 1 69 GLY QA 1 70 GLN H 2.500 . 3.000 2.863 2.662 2.901 . 0 0 "[ . 1 . 2]" 1
257 1 69 GLY QA 1 70 GLN HA 4.000 . 4.500 4.140 4.062 4.403 . 0 0 "[ . 1 . 2]" 1
258 1 69 GLY QA 1 70 GLN QG 4.000 . 4.500 4.108 3.455 4.248 . 0 0 "[ . 1 . 2]" 1
259 1 70 GLN H 1 70 GLN HA 3.000 . 3.500 2.794 2.286 2.906 . 0 0 "[ . 1 . 2]" 1
260 1 70 GLN H 1 70 GLN QB 3.000 . 3.500 2.700 2.569 3.356 . 0 0 "[ . 1 . 2]" 1
261 1 70 GLN H 1 70 GLN QG 4.000 . 4.500 1.992 1.939 2.455 . 0 0 "[ . 1 . 2]" 1
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