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 |
|
|
574060 |
2mkf   |
19773 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mkf
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 82
_Distance_constraint_stats_list.Viol_count 173
_Distance_constraint_stats_list.Viol_total 1308.899
_Distance_constraint_stats_list.Viol_max 1.932
_Distance_constraint_stats_list.Viol_rms 0.1781
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0399
_Distance_constraint_stats_list.Viol_average_violations_only 0.3783
_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 5 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 7.572 0.437 3 0 "[ . 1 . 2]"
1 8 ILE 7.572 0.437 3 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 MET 0.003 0.003 7 0 "[ . 1 . 2]"
1 12 THR 45.713 1.932 15 20 [**************+*****]
1 14 GLU 21.797 1.017 13 20 [************+*-*****]
1 15 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 23.916 1.932 15 20 [************-*+*****]
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LYS 0.243 0.160 18 0 "[ . 1 . 2]"
1 22 MET 0.243 0.160 18 0 "[ . 1 . 2]"
1 23 SER 0.779 0.058 16 0 "[ . 1 . 2]"
1 24 GLU 0.779 0.058 16 0 "[ . 1 . 2]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ALA 1.417 0.183 3 0 "[ . 1 . 2]"
1 28 ARG 6.737 0.479 9 0 "[ . 1 . 2]"
1 29 GLU 2.939 0.479 9 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ASN 3.198 0.349 19 0 "[ . 1 . 2]"
1 51 SER 3.198 0.349 19 0 "[ . 1 . 2]"
1 52 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ALA 0.378 0.037 9 0 "[ . 1 . 2]"
1 58 SER 0.378 0.037 9 0 "[ . 1 . 2]"
1 59 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 THR 0.822 0.122 4 0 "[ . 1 . 2]"
1 61 ARG 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 5 SER H 1 5 SER QB 3.000 . 3.500 2.399 2.252 2.488 . 0 0 "[ . 1 . 2]" 1
2 1 7 LYS H 1 7 LYS QG 4.000 . 5.000 2.924 1.807 4.091 . 0 0 "[ . 1 . 2]" 1
3 1 7 LYS HA 1 8 ILE H 2.500 . 2.900 3.279 3.196 3.337 0.437 3 0 "[ . 1 . 2]" 1
4 1 8 ILE H 1 8 ILE MD 4.000 . 5.000 3.300 2.055 3.773 . 0 0 "[ . 1 . 2]" 1
5 1 8 ILE H 1 8 ILE QG 4.000 . 5.000 2.385 2.115 3.230 . 0 0 "[ . 1 . 2]" 1
6 1 8 ILE HA 1 9 ALA H 3.000 . 3.500 2.144 2.126 2.185 . 0 0 "[ . 1 . 2]" 1
7 1 11 MET H 1 11 MET QG 4.000 . 5.000 2.192 1.797 2.803 0.003 7 0 "[ . 1 . 2]" 1
8 1 11 MET HA 1 12 THR H 3.000 . 3.500 2.204 2.153 2.299 . 0 0 "[ . 1 . 2]" 1
9 1 12 THR H 1 12 THR MG 3.000 . 3.500 2.167 2.072 2.276 . 0 0 "[ . 1 . 2]" 1
10 1 12 THR H 1 14 GLU H 4.000 . 5.000 5.164 4.904 5.285 0.285 12 0 "[ . 1 . 2]" 1
11 1 12 THR H 1 16 PHE HA 4.000 . 5.000 6.196 5.663 6.932 1.932 15 20 [************-*+*****] 1
12 1 12 THR HA 1 14 GLU H 3.000 . 3.500 4.420 4.151 4.517 1.017 13 20 [************+*-*****] 1
13 1 12 THR HB 1 14 GLU H 4.000 . 5.000 3.011 2.812 3.131 . 0 0 "[ . 1 . 2]" 1
14 1 12 THR HB 1 15 GLN H 4.000 . 5.000 3.694 3.480 4.082 . 0 0 "[ . 1 . 2]" 1
15 1 12 THR MG 1 14 GLU H 4.000 . 5.000 4.457 4.289 4.518 . 0 0 "[ . 1 . 2]" 1
16 1 12 THR MG 1 15 GLN H 4.000 . 5.000 4.140 4.046 4.253 . 0 0 "[ . 1 . 2]" 1
17 1 14 GLU H 1 14 GLU QB 3.000 . 3.500 2.330 2.250 2.537 . 0 0 "[ . 1 . 2]" 1
18 1 14 GLU H 1 14 GLU QG 4.000 . 5.000 3.139 1.864 4.056 . 0 0 "[ . 1 . 2]" 1
19 1 14 GLU H 1 15 GLN H 4.000 . 5.000 2.644 2.594 2.692 . 0 0 "[ . 1 . 2]" 1
20 1 15 GLN H 1 15 GLN HA 3.000 . 3.500 2.817 2.793 2.836 . 0 0 "[ . 1 . 2]" 1
21 1 15 GLN H 1 15 GLN QG 4.000 . 5.000 3.068 2.275 4.002 . 0 0 "[ . 1 . 2]" 1
22 1 15 GLN H 1 16 PHE H 4.000 . 5.000 2.649 2.584 2.682 . 0 0 "[ . 1 . 2]" 1
23 1 15 GLN QB 1 16 PHE H 3.000 . 3.500 2.593 2.484 2.762 . 0 0 "[ . 1 . 2]" 1
24 1 16 PHE H 1 16 PHE HA 3.000 . 3.500 2.816 2.802 2.823 . 0 0 "[ . 1 . 2]" 1
25 1 16 PHE H 1 17 ALA H 4.000 . 5.000 2.738 2.677 2.769 . 0 0 "[ . 1 . 2]" 1
26 1 17 ALA H 1 17 ALA MB 3.000 . 3.500 2.218 2.187 2.238 . 0 0 "[ . 1 . 2]" 1
27 1 17 ALA H 1 18 LEU H 4.000 . 5.000 2.682 2.651 2.725 . 0 0 "[ . 1 . 2]" 1
28 1 17 ALA HA 1 18 LEU H 4.000 . 5.000 3.536 3.520 3.552 . 0 0 "[ . 1 . 2]" 1
29 1 17 ALA HA 1 20 LEU H 4.000 . 5.000 3.507 3.282 3.676 . 0 0 "[ . 1 . 2]" 1
30 1 17 ALA MB 1 18 LEU H 4.000 . 5.000 2.545 2.480 2.593 . 0 0 "[ . 1 . 2]" 1
31 1 18 LEU H 1 18 LEU HA 3.000 . 3.500 2.821 2.802 2.858 . 0 0 "[ . 1 . 2]" 1
32 1 18 LEU H 1 18 LEU QB 3.000 . 3.500 2.237 2.073 2.376 . 0 0 "[ . 1 . 2]" 1
33 1 18 LEU H 1 19 ALA H 4.000 . 5.000 2.658 2.523 2.739 . 0 0 "[ . 1 . 2]" 1
34 1 18 LEU QB 1 19 ALA H 4.000 . 5.000 2.639 2.500 2.840 . 0 0 "[ . 1 . 2]" 1
35 1 20 LEU H 1 20 LEU QB 2.500 . 2.900 2.297 2.095 2.416 . 0 0 "[ . 1 . 2]" 1
36 1 21 LYS H 1 21 LYS QD 4.000 . 5.000 3.907 2.208 4.627 . 0 0 "[ . 1 . 2]" 1
37 1 21 LYS QD 1 22 MET H 4.000 . 5.000 4.531 2.855 5.160 0.160 18 0 "[ . 1 . 2]" 1
38 1 22 MET H 1 23 SER H 4.000 . 5.000 2.645 2.554 2.690 . 0 0 "[ . 1 . 2]" 1
39 1 23 SER HA 1 24 GLU H 3.000 . 3.500 3.539 3.494 3.558 0.058 16 0 "[ . 1 . 2]" 1
40 1 24 GLU QB 1 25 GLN H 4.000 . 5.000 2.628 2.582 2.711 . 0 0 "[ . 1 . 2]" 1
41 1 25 GLN H 1 25 GLN QB 3.000 . 3.500 2.344 2.158 2.382 . 0 0 "[ . 1 . 2]" 1
42 1 26 GLU H 1 26 GLU QB 2.500 . 2.900 2.392 2.323 2.451 . 0 0 "[ . 1 . 2]" 1
43 1 27 ALA MB 1 28 ARG H 3.000 . 3.500 3.341 2.366 3.683 0.183 3 0 "[ . 1 . 2]" 1
44 1 28 ARG H 1 28 ARG QB 2.500 . 2.900 2.793 2.251 3.365 0.465 10 0 "[ . 1 . 2]" 1
45 1 28 ARG QB 1 29 GLU H 3.000 . 3.500 2.847 1.707 3.979 0.479 9 0 "[ . 1 . 2]" 1
46 1 30 VAL H 1 30 VAL HB 2.500 . 2.900 2.771 2.599 2.862 . 0 0 "[ . 1 . 2]" 1
47 1 31 ASN H 1 32 SER H 4.000 . 5.000 4.501 4.462 4.556 . 0 0 "[ . 1 . 2]" 1
48 1 31 ASN HA 1 32 SER H 2.500 . 2.900 2.138 2.108 2.179 . 0 0 "[ . 1 . 2]" 1
49 1 32 SER H 1 32 SER QB 3.000 . 3.500 2.380 2.257 2.491 . 0 0 "[ . 1 . 2]" 1
50 1 32 SER QB 1 33 GLN H 4.000 . 5.000 3.023 2.522 3.704 . 0 0 "[ . 1 . 2]" 1
51 1 33 GLN HA 1 34 GLU H 4.000 . 5.000 3.540 3.512 3.560 . 0 0 "[ . 1 . 2]" 1
52 1 33 GLN QB 1 34 GLU H 4.000 . 5.000 2.673 2.482 3.433 . 0 0 "[ . 1 . 2]" 1
53 1 34 GLU H 1 34 GLU QG 4.000 . 5.000 3.300 2.163 4.055 . 0 0 "[ . 1 . 2]" 1
54 1 39 GLU H 1 40 LEU H 4.000 . 5.000 2.675 2.605 2.727 . 0 0 "[ . 1 . 2]" 1
55 1 41 LEU H 1 41 LEU QD 4.000 . 5.000 3.379 2.097 3.734 . 0 0 "[ . 1 . 2]" 1
56 1 42 ARG H 1 42 ARG QD 4.000 . 5.000 3.981 2.172 4.694 . 0 0 "[ . 1 . 2]" 1
57 1 45 ILE H 1 45 ILE HB 3.000 . 3.500 2.410 2.248 2.504 . 0 0 "[ . 1 . 2]" 1
58 1 46 ALA HA 1 47 GLU H 4.000 . 5.000 3.542 3.520 3.556 . 0 0 "[ . 1 . 2]" 1
59 1 47 GLU H 1 48 SER H 4.000 . 5.000 2.646 2.566 2.678 . 0 0 "[ . 1 . 2]" 1
60 1 47 GLU QB 1 48 SER H 4.000 . 5.000 2.594 2.520 2.825 . 0 0 "[ . 1 . 2]" 1
61 1 48 SER H 1 49 LEU H 4.000 . 5.000 2.680 2.644 2.723 . 0 0 "[ . 1 . 2]" 1
62 1 48 SER HA 1 49 LEU H 4.000 . 5.000 3.539 3.529 3.555 . 0 0 "[ . 1 . 2]" 1
63 1 48 SER QB 1 49 LEU H 4.000 . 5.000 2.896 2.503 3.490 . 0 0 "[ . 1 . 2]" 1
64 1 49 LEU H 1 49 LEU QB 3.000 . 3.500 2.304 2.142 2.395 . 0 0 "[ . 1 . 2]" 1
65 1 49 LEU QB 1 50 ASN H 4.000 . 5.000 2.685 2.623 2.821 . 0 0 "[ . 1 . 2]" 1
66 1 50 ASN H 1 50 ASN QD 4.000 . 5.000 3.697 3.257 4.061 . 0 0 "[ . 1 . 2]" 1
67 1 50 ASN H 1 51 SER H 4.000 . 5.000 2.423 2.349 2.486 . 0 0 "[ . 1 . 2]" 1
68 1 50 ASN HA 1 51 SER H 4.000 . 5.000 3.384 3.207 3.427 . 0 0 "[ . 1 . 2]" 1
69 1 50 ASN QB 1 51 SER H 4.000 . 5.000 3.140 3.036 3.493 . 0 0 "[ . 1 . 2]" 1
70 1 50 ASN QD 1 51 SER H 4.000 . 5.000 5.156 4.936 5.349 0.349 19 0 "[ . 1 . 2]" 1
71 1 51 SER HA 1 52 CYS H 4.000 . 5.000 2.252 2.168 2.350 . 0 0 "[ . 1 . 2]" 1
72 1 55 SER QB 1 56 ASP H 4.000 . 5.000 2.946 2.515 3.651 . 0 0 "[ . 1 . 2]" 1
73 1 56 ASP HA 1 57 ALA H 4.000 . 5.000 2.210 2.146 2.389 . 0 0 "[ . 1 . 2]" 1
74 1 57 ALA HA 1 58 SER H 3.000 . 3.500 3.507 3.386 3.537 0.037 9 0 "[ . 1 . 2]" 1
75 1 57 ALA MB 1 58 SER H 4.000 . 5.000 2.687 2.591 3.090 . 0 0 "[ . 1 . 2]" 1
76 1 57 ALA MB 1 59 ALA H 4.000 . 5.000 4.257 4.147 4.382 . 0 0 "[ . 1 . 2]" 1
77 1 58 SER H 1 58 SER QB 3.000 . 3.500 2.439 2.276 2.561 . 0 0 "[ . 1 . 2]" 1
78 1 58 SER QB 1 59 ALA H 4.000 . 5.000 3.438 3.008 3.878 . 0 0 "[ . 1 . 2]" 1
79 1 59 ALA H 1 59 ALA MB 3.000 . 3.500 2.984 2.963 3.004 . 0 0 "[ . 1 . 2]" 1
80 1 59 ALA MB 1 60 THR H 4.000 . 5.000 3.414 3.208 3.522 . 0 0 "[ . 1 . 2]" 1
81 1 60 THR H 1 60 THR HB 3.000 . 3.500 2.902 2.461 3.622 0.122 4 0 "[ . 1 . 2]" 1
82 1 60 THR HB 1 61 ARG H 4.000 . 5.000 3.635 2.649 4.249 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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