NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
624749 |
6c41   |
30396 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6c41
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 104
_Distance_constraint_stats_list.Viol_count 181
_Distance_constraint_stats_list.Viol_total 149.848
_Distance_constraint_stats_list.Viol_max 0.308
_Distance_constraint_stats_list.Viol_rms 0.0395
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.0828
_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 2 PHE 0.952 0.122 4 0 "[ . 1]"
1 3 GLN 1.143 0.191 4 0 "[ . 1]"
1 4 PHE 0.155 0.155 4 0 "[ . 1]"
1 5 LEU 0.707 0.208 4 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 LYS 2.180 0.308 3 0 "[ . 1]"
1 8 ILE 0.677 0.088 4 0 "[ . 1]"
1 9 ILE 1.852 0.157 4 0 "[ . 1]"
1 10 HIS 1.452 0.143 2 0 "[ . 1]"
1 11 HIS 0.000 0.000 . 0 "[ . 1]"
1 12 VAL 3.120 0.241 8 0 "[ . 1]"
1 13 GLY 1.212 0.141 10 0 "[ . 1]"
1 14 ASN 0.032 0.025 9 0 "[ . 1]"
1 15 PHE 0.667 0.080 10 0 "[ . 1]"
1 16 VAL 2.638 0.224 7 0 "[ . 1]"
1 17 HIS 1.352 0.135 2 0 "[ . 1]"
1 18 GLY 0.000 0.000 . 0 "[ . 1]"
1 19 PHE 1.226 0.124 6 0 "[ . 1]"
1 20 SER 2.364 0.124 6 0 "[ . 1]"
1 21 HIS 1.083 0.123 1 0 "[ . 1]"
1 22 VAL 0.000 0.000 . 0 "[ . 1]"
1 23 PHE 0.000 0.000 . 0 "[ . 1]"
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 PHE HA 1 3 GLN H 3.400 . 3.400 3.495 3.465 3.522 0.122 4 0 "[ . 1]" 1
2 1 3 GLN H 1 3 GLN QG 5.000 . 5.000 2.270 1.609 2.972 0.191 4 0 "[ . 1]" 1
3 1 3 GLN H 1 4 PHE H 5.000 . 5.000 2.752 2.662 2.891 . 0 0 "[ . 1]" 1
4 1 3 GLN H 1 5 LEU H 5.000 . 5.000 4.467 4.206 4.808 . 0 0 "[ . 1]" 1
5 1 3 GLN HA 1 4 PHE H 5.000 . 5.000 3.497 3.477 3.562 . 0 0 "[ . 1]" 1
6 1 3 GLN HA 1 6 GLY H 5.000 . 5.000 3.531 3.174 4.018 . 0 0 "[ . 1]" 1
7 1 3 GLN QB 1 4 PHE H 5.000 . 5.000 2.944 2.635 3.409 . 0 0 "[ . 1]" 1
8 1 3 GLN QG 1 4 PHE H 5.000 . 5.000 4.022 2.244 4.521 . 0 0 "[ . 1]" 1
9 1 4 PHE H 1 5 LEU QD 5.000 . 5.000 3.433 2.837 3.718 . 0 0 "[ . 1]" 1
10 1 4 PHE H 1 5 LEU HG 5.000 . 5.000 3.722 3.302 5.155 0.155 4 0 "[ . 1]" 1
11 1 4 PHE HA 1 5 LEU H 5.000 . 5.000 3.531 3.489 3.558 . 0 0 "[ . 1]" 1
12 1 4 PHE QB 1 5 LEU H . . 3.400 2.409 2.027 2.706 . 0 0 "[ . 1]" 1
13 1 5 LEU H 1 5 LEU HA 2.800 . 2.800 2.821 2.788 2.846 0.046 6 0 "[ . 1]" 1
14 1 5 LEU H 1 5 LEU QD 5.000 . 5.000 2.007 1.592 2.413 0.208 4 0 "[ . 1]" 1
15 1 5 LEU H 1 6 GLY H 5.000 . 5.000 2.582 2.458 2.713 . 0 0 "[ . 1]" 1
16 1 5 LEU HA 1 6 GLY H 5.000 . 5.000 3.499 3.476 3.517 . 0 0 "[ . 1]" 1
17 1 5 LEU HA 1 8 ILE H 5.000 . 5.000 3.344 3.175 3.686 . 0 0 "[ . 1]" 1
18 1 5 LEU QB 1 6 GLY H 3.400 . 3.400 2.824 2.588 3.077 . 0 0 "[ . 1]" 1
19 1 5 LEU QB 1 8 ILE QG 5.000 . 5.000 3.876 3.775 4.007 . 0 0 "[ . 1]" 1
20 1 6 GLY H 1 6 GLY QA 2.800 . 2.800 2.194 2.186 2.202 . 0 0 "[ . 1]" 1
21 1 6 GLY H 1 7 LYS H 5.000 . 5.000 2.861 2.637 3.013 . 0 0 "[ . 1]" 1
22 1 6 GLY QA 1 7 LYS H 5.000 . 5.000 2.711 2.690 2.736 . 0 0 "[ . 1]" 1
23 1 6 GLY QA 1 9 ILE H 5.000 . 5.000 3.760 3.576 3.943 . 0 0 "[ . 1]" 1
24 1 7 LYS H 1 7 LYS HA 2.800 . 2.800 2.844 2.796 2.860 0.060 9 0 "[ . 1]" 1
25 1 7 LYS H 1 7 LYS QB 3.400 . 3.400 2.609 2.062 2.978 . 0 0 "[ . 1]" 1
26 1 7 LYS H 1 7 LYS QD 3.400 . 3.400 3.010 2.025 3.252 . 0 0 "[ . 1]" 1
27 1 7 LYS H 1 7 LYS QG 5.000 . 5.000 2.325 1.492 3.914 0.308 3 0 "[ . 1]" 1
28 1 7 LYS HA 1 7 LYS QD 5.000 . 5.000 3.783 3.566 3.912 . 0 0 "[ . 1]" 1
29 1 7 LYS HA 1 8 ILE H 3.400 . 3.400 3.468 3.442 3.488 0.088 4 0 "[ . 1]" 1
30 1 7 LYS HA 1 10 HIS H 5.000 . 5.000 3.427 3.245 3.591 . 0 0 "[ . 1]" 1
31 1 7 LYS HA 1 10 HIS QB 5.000 . 5.000 2.370 2.003 3.010 . 0 0 "[ . 1]" 1
32 1 7 LYS QD 1 8 ILE HB 5.000 . 5.000 3.972 3.777 4.480 . 0 0 "[ . 1]" 1
33 1 7 LYS QD 1 8 ILE QG 5.000 . 5.000 2.004 1.857 2.550 . 0 0 "[ . 1]" 1
34 1 8 ILE H 1 8 ILE HB 2.800 . 2.800 2.546 2.485 2.593 . 0 0 "[ . 1]" 1
35 1 8 ILE H 1 8 ILE MD 5.000 . 5.000 3.485 3.287 3.681 . 0 0 "[ . 1]" 1
36 1 8 ILE H 1 8 ILE QG 5.000 . 5.000 2.037 1.958 2.180 . 0 0 "[ . 1]" 1
37 1 8 ILE H 1 9 ILE H 5.000 . 5.000 2.854 2.712 2.980 . 0 0 "[ . 1]" 1
38 1 8 ILE H 1 9 ILE QG 5.000 . 5.000 3.649 3.461 3.941 . 0 0 "[ . 1]" 1
39 1 8 ILE HA 1 9 ILE H 5.000 . 5.000 3.587 3.578 3.601 . 0 0 "[ . 1]" 1
40 1 8 ILE HA 1 11 HIS H 5.000 . 5.000 3.475 3.021 3.874 . 0 0 "[ . 1]" 1
41 1 8 ILE HB 1 9 ILE H 5.000 . 5.000 2.365 2.285 2.723 . 0 0 "[ . 1]" 1
42 1 8 ILE QG 1 9 ILE H 5.000 . 5.000 3.917 3.843 4.099 . 0 0 "[ . 1]" 1
43 1 9 ILE H 1 9 ILE MD 5.000 . 5.000 3.564 3.431 3.719 . 0 0 "[ . 1]" 1
44 1 9 ILE H 1 9 ILE QG 3.400 . 3.400 1.817 1.643 2.017 0.157 4 0 "[ . 1]" 1
45 1 9 ILE H 1 10 HIS H 5.000 . 5.000 2.591 2.455 2.694 . 0 0 "[ . 1]" 1
46 1 9 ILE H 1 10 HIS QB 5.000 . 5.000 4.311 4.198 4.408 . 0 0 "[ . 1]" 1
47 1 9 ILE HA 1 10 HIS H 3.400 . 3.400 3.470 3.452 3.491 0.091 1 0 "[ . 1]" 1
48 1 9 ILE HB 1 10 HIS H 3.400 . 3.400 3.473 3.385 3.543 0.143 2 0 "[ . 1]" 1
49 1 9 ILE MD 1 10 HIS QB 5.000 . 5.000 3.255 2.992 3.491 . 0 0 "[ . 1]" 1
50 1 10 HIS H 1 10 HIS QB 2.800 . 2.800 2.195 2.057 2.270 . 0 0 "[ . 1]" 1
51 1 11 HIS H 1 11 HIS QB 3.400 . 3.400 2.176 2.121 2.302 . 0 0 "[ . 1]" 1
52 1 11 HIS H 1 12 VAL H 5.000 . 5.000 2.460 2.396 2.540 . 0 0 "[ . 1]" 1
53 1 11 HIS H 1 12 VAL QG 5.000 . 5.000 3.108 3.031 3.191 . 0 0 "[ . 1]" 1
54 1 11 HIS HA 1 12 VAL H 5.000 . 5.000 3.494 3.479 3.510 . 0 0 "[ . 1]" 1
55 1 11 HIS QB 1 12 VAL H 5.000 . 5.000 2.595 2.515 2.653 . 0 0 "[ . 1]" 1
56 1 12 VAL H 1 12 VAL HA 2.800 . 2.800 2.812 2.798 2.827 0.027 5 0 "[ . 1]" 1
57 1 12 VAL H 1 12 VAL HB 2.800 . 2.800 2.978 2.923 3.041 0.241 8 0 "[ . 1]" 1
58 1 12 VAL HA 1 13 GLY H 3.400 . 3.400 3.521 3.496 3.541 0.141 10 0 "[ . 1]" 1
59 1 12 VAL HB 1 13 GLY H 3.400 . 3.400 2.566 2.451 2.828 . 0 0 "[ . 1]" 1
60 1 12 VAL QG 1 13 GLY H 5.000 . 5.000 2.851 2.742 2.969 . 0 0 "[ . 1]" 1
61 1 13 GLY H 1 13 GLY QA 2.800 . 2.800 2.209 2.200 2.215 . 0 0 "[ . 1]" 1
62 1 13 GLY H 1 14 ASN H 5.000 . 5.000 2.620 2.534 2.687 . 0 0 "[ . 1]" 1
63 1 13 GLY H 1 15 PHE H 5.000 . 5.000 4.104 3.884 4.233 . 0 0 "[ . 1]" 1
64 1 13 GLY QA 1 14 ASN H 3.400 . 3.400 2.707 2.657 2.737 . 0 0 "[ . 1]" 1
65 1 13 GLY QA 1 17 HIS H 5.000 . 5.000 3.697 3.501 4.135 . 0 0 "[ . 1]" 1
66 1 14 ASN H 1 14 ASN HA 2.800 . 2.800 2.789 2.775 2.825 0.025 9 0 "[ . 1]" 1
67 1 14 ASN H 1 14 ASN QB 3.400 . 3.400 2.145 2.048 2.257 . 0 0 "[ . 1]" 1
68 1 14 ASN HA 1 15 PHE H 5.000 . 5.000 3.521 3.497 3.539 . 0 0 "[ . 1]" 1
69 1 14 ASN QB 1 15 PHE H 5.000 . 5.000 3.064 2.811 3.381 . 0 0 "[ . 1]" 1
70 1 15 PHE H 1 15 PHE HA 2.800 . 2.800 2.867 2.849 2.880 0.080 10 0 "[ . 1]" 1
71 1 15 PHE H 1 16 VAL H 5.000 . 5.000 2.389 2.328 2.440 . 0 0 "[ . 1]" 1
72 1 15 PHE H 1 16 VAL QG 5.000 . 5.000 3.059 3.014 3.205 . 0 0 "[ . 1]" 1
73 1 15 PHE HA 1 16 VAL H 5.000 . 5.000 3.485 3.460 3.507 . 0 0 "[ . 1]" 1
74 1 15 PHE QB 1 16 VAL H 5.000 . 5.000 2.538 2.389 2.652 . 0 0 "[ . 1]" 1
75 1 15 PHE QB 1 16 VAL QG 5.000 . 5.000 2.792 2.568 2.919 . 0 0 "[ . 1]" 1
76 1 16 VAL H 1 16 VAL HA 2.800 . 2.800 2.814 2.796 2.830 0.030 8 0 "[ . 1]" 1
77 1 16 VAL H 1 16 VAL HB 2.800 . 2.800 2.934 2.871 3.024 0.224 7 0 "[ . 1]" 1
78 1 16 VAL H 1 17 HIS H 5.000 . 5.000 2.551 2.462 2.651 . 0 0 "[ . 1]" 1
79 1 16 VAL HA 1 17 HIS H . . 3.400 3.514 3.490 3.535 0.135 2 0 "[ . 1]" 1
80 1 16 VAL HA 1 19 PHE H 5.000 . 5.000 3.368 3.067 3.593 . 0 0 "[ . 1]" 1
81 1 16 VAL HB 1 17 HIS H 3.400 . 3.400 2.578 2.427 2.831 . 0 0 "[ . 1]" 1
82 1 16 VAL QG 1 17 HIS H 5.000 . 5.000 2.911 2.761 3.212 . 0 0 "[ . 1]" 1
83 1 17 HIS H 1 17 HIS HA 2.800 . 2.800 2.821 2.809 2.848 0.048 1 0 "[ . 1]" 1
84 1 17 HIS H 1 17 HIS QB 2.800 . 2.800 2.221 2.086 2.389 . 0 0 "[ . 1]" 1
85 1 17 HIS H 1 18 GLY H 5.000 . 5.000 2.635 2.491 2.682 . 0 0 "[ . 1]" 1
86 1 18 GLY H 1 18 GLY QA 2.800 . 2.800 2.208 2.202 2.215 . 0 0 "[ . 1]" 1
87 1 18 GLY H 1 19 PHE H 3.400 . 3.400 2.723 2.679 2.776 . 0 0 "[ . 1]" 1
88 1 18 GLY QA 1 19 PHE H . . 3.400 2.627 2.595 2.735 . 0 0 "[ . 1]" 1
89 1 18 GLY QA 1 21 HIS H 5.000 . 5.000 3.204 3.019 3.419 . 0 0 "[ . 1]" 1
90 1 19 PHE H 1 19 PHE HA 2.800 . 2.800 2.805 2.792 2.846 0.046 10 0 "[ . 1]" 1
91 1 19 PHE H 1 19 PHE QB 3.400 . 3.400 2.205 2.115 2.456 . 0 0 "[ . 1]" 1
92 1 19 PHE H 1 20 SER H 5.000 . 5.000 2.672 2.477 2.720 . 0 0 "[ . 1]" 1
93 1 19 PHE HA 1 20 SER H 3.400 . 3.400 3.515 3.503 3.524 0.124 6 0 "[ . 1]" 1
94 1 19 PHE QB 1 20 SER H 5.000 . 5.000 2.502 2.352 2.704 . 0 0 "[ . 1]" 1
95 1 20 SER H 1 20 SER HA 2.800 . 2.800 2.811 2.784 2.845 0.045 3 0 "[ . 1]" 1
96 1 20 SER HA 1 21 HIS H 3.400 . 3.400 3.508 3.497 3.523 0.123 1 0 "[ . 1]" 1
97 1 20 SER QB 1 21 HIS H 5.000 . 5.000 2.554 2.419 2.623 . 0 0 "[ . 1]" 1
98 1 21 HIS H 1 22 VAL H 5.000 . 5.000 2.688 2.548 2.793 . 0 0 "[ . 1]" 1
99 1 21 HIS HA 1 22 VAL H 5.000 . 5.000 3.555 3.537 3.584 . 0 0 "[ . 1]" 1
100 1 21 HIS QB 1 22 VAL H 5.000 . 5.000 2.491 2.366 2.639 . 0 0 "[ . 1]" 1
101 1 22 VAL H 1 22 VAL HB 3.400 . 3.400 2.586 2.484 2.739 . 0 0 "[ . 1]" 1
102 1 22 VAL HA 1 23 PHE H 5.000 . 5.000 3.550 3.533 3.567 . 0 0 "[ . 1]" 1
103 1 22 VAL HB 1 23 PHE H 3.400 . 3.400 2.489 2.368 2.622 . 0 0 "[ . 1]" 1
104 1 22 VAL QG 1 23 PHE H 5.000 . 5.000 3.196 3.083 3.298 . 0 0 "[ . 1]" 1
stop_
save_
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