NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401361 |
1vm2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vm2
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 113
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 10.788
_Distance_constraint_stats_list.Viol_max 0.151
_Distance_constraint_stats_list.Viol_rms 0.0172
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0407
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ .]"
1 2 LEU 0.370 0.055 1 0 "[ .]"
1 3 PHE 0.491 0.055 1 0 "[ .]"
1 4 ASP 0.294 0.049 4 0 "[ .]"
1 5 LYS 0.203 0.065 5 0 "[ .]"
1 6 LEU 0.204 0.065 5 0 "[ .]"
1 7 LYS 0.164 0.069 3 0 "[ .]"
1 8 SER 0.053 0.014 4 0 "[ .]"
1 9 LEU 0.062 0.020 5 0 "[ .]"
1 10 VAL 0.068 0.020 5 0 "[ .]"
1 11 SER 0.019 0.007 5 0 "[ .]"
1 12 ASP 0.007 0.007 5 0 "[ .]"
1 13 PHE 1.028 0.151 4 0 "[ .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY QA 1 2 LEU H 2.500 . 2.900 2.233 2.133 2.352 . 0 0 "[ .]" 1
2 1 1 GLY QA 1 3 PHE H 4.000 . 7.500 4.066 3.772 4.361 . 0 0 "[ .]" 1
3 1 2 LEU H 1 2 LEU HB2 2.500 . 2.900 2.389 2.317 2.431 . 0 0 "[ .]" 1
4 1 2 LEU H 1 2 LEU HB3 2.500 . 2.900 2.734 2.710 2.754 . 0 0 "[ .]" 1
5 1 2 LEU H 1 2 LEU MD1 4.000 . 6.500 3.915 3.846 3.962 . 0 0 "[ .]" 1
6 1 2 LEU H 1 2 LEU MD2 4.000 . 6.500 4.349 4.333 4.358 . 0 0 "[ .]" 1
7 1 2 LEU H 1 3 PHE H 3.000 . 3.500 2.613 2.548 2.843 . 0 0 "[ .]" 1
8 1 2 LEU HA 1 3 PHE H 3.000 . 3.500 3.553 3.551 3.555 0.055 1 0 "[ .]" 1
9 1 2 LEU HA 1 4 ASP H 4.000 . 6.000 4.078 3.632 4.645 . 0 0 "[ .]" 1
10 1 2 LEU HA 1 5 LYS QB 3.000 . 3.500 2.901 2.735 3.086 . 0 0 "[ .]" 1
11 1 2 LEU HB2 1 3 PHE H 3.000 . 3.500 3.521 3.512 3.543 0.043 5 0 "[ .]" 1
12 1 2 LEU HB3 1 3 PHE H 4.000 . 5.000 2.280 2.246 2.330 . 0 0 "[ .]" 1
13 1 3 PHE H 1 3 PHE QB 2.500 . 3.400 2.189 2.136 2.245 . 0 0 "[ .]" 1
14 1 3 PHE H 1 3 PHE QD 4.000 . 6.500 4.020 3.827 4.162 . 0 0 "[ .]" 1
15 1 3 PHE H 1 4 ASP H 2.500 . 2.800 2.712 2.594 2.771 . 0 0 "[ .]" 1
16 1 3 PHE HA 1 3 PHE QD 3.000 . 3.800 2.803 2.644 3.034 . 0 0 "[ .]" 1
17 1 3 PHE HA 1 4 ASP H 3.000 . 3.500 3.471 3.403 3.549 0.049 4 0 "[ .]" 1
18 1 3 PHE HA 1 5 LYS H 4.000 . 6.000 3.781 3.673 3.840 . 0 0 "[ .]" 1
19 1 3 PHE HA 1 6 LEU H 3.000 . 3.500 3.415 3.140 3.527 0.027 1 0 "[ .]" 1
20 1 3 PHE HA 1 6 LEU QB 3.000 . 4.500 3.552 3.186 3.730 . 0 0 "[ .]" 1
21 1 3 PHE HA 1 6 LEU QD 4.000 . 6.000 2.236 2.197 2.255 . 0 0 "[ .]" 1
22 1 3 PHE HA 1 7 LYS H 4.000 . 5.000 4.546 3.746 5.010 0.010 3 0 "[ .]" 1
23 1 3 PHE QB 1 4 ASP H 3.000 . 4.500 2.816 2.377 3.132 . 0 0 "[ .]" 1
24 1 3 PHE QD 1 4 ASP H 4.000 . 6.500 4.131 3.725 4.710 . 0 0 "[ .]" 1
25 1 3 PHE QD 1 6 LEU QB 4.000 . 6.000 4.819 4.579 4.924 . 0 0 "[ .]" 1
26 1 3 PHE QD 1 6 LEU QD 3.000 . 4.500 2.675 2.226 2.934 . 0 0 "[ .]" 1
27 1 3 PHE QD 1 7 LYS QD 4.000 . 5.500 3.038 2.671 4.012 . 0 0 "[ .]" 1
28 1 3 PHE QD 1 7 LYS QE 4.000 . 6.500 3.254 2.306 4.314 . 0 0 "[ .]" 1
29 1 3 PHE QD 1 7 LYS QG 4.000 . 5.500 3.121 2.322 3.510 . 0 0 "[ .]" 1
30 1 3 PHE QE 1 7 LYS QD 4.000 . 6.500 3.206 2.312 4.179 . 0 0 "[ .]" 1
31 1 4 ASP H 1 4 ASP HB2 4.000 . 5.000 2.494 2.264 2.865 . 0 0 "[ .]" 1
32 1 4 ASP H 1 4 ASP HB3 3.000 . 3.500 3.540 3.528 3.547 0.047 2 0 "[ .]" 1
33 1 4 ASP HA 1 5 LYS H 3.000 . 3.500 3.439 3.433 3.457 . 0 0 "[ .]" 1
34 1 4 ASP HA 1 7 LYS H 3.000 . 3.500 3.439 3.331 3.508 0.008 4 0 "[ .]" 1
35 1 4 ASP HB2 1 5 LYS H 4.000 . 5.000 3.128 3.051 3.160 . 0 0 "[ .]" 1
36 1 4 ASP HB3 1 5 LYS H 4.000 . 5.000 4.003 3.864 4.221 . 0 0 "[ .]" 1
37 1 5 LYS H 1 5 LYS HB2 3.000 . 4.000 2.320 2.125 2.452 . 0 0 "[ .]" 1
38 1 5 LYS H 1 5 LYS HB3 3.000 . 3.500 2.860 2.688 3.118 . 0 0 "[ .]" 1
39 1 5 LYS H 1 5 LYS HG2 4.000 . 5.000 4.310 3.885 4.686 . 0 0 "[ .]" 1
40 1 5 LYS H 1 5 LYS HG3 4.000 . 5.000 4.408 4.350 4.466 . 0 0 "[ .]" 1
41 1 5 LYS H 1 6 LEU H 2.500 . 2.900 2.497 2.410 2.655 . 0 0 "[ .]" 1
42 1 5 LYS HA 1 6 LEU H 3.000 . 3.500 3.527 3.461 3.565 0.065 5 0 "[ .]" 1
43 1 5 LYS HA 1 7 LYS H 4.000 . 6.000 4.117 4.071 4.177 . 0 0 "[ .]" 1
44 1 5 LYS HA 1 8 SER H 3.000 . 3.500 3.498 3.478 3.514 0.014 4 0 "[ .]" 1
45 1 5 LYS HB2 1 6 LEU H 4.000 . 5.000 3.591 3.230 3.977 . 0 0 "[ .]" 1
46 1 5 LYS HB3 1 6 LEU H 4.000 . 5.000 2.732 2.319 3.063 . 0 0 "[ .]" 1
47 1 6 LEU H 1 6 LEU HB2 4.000 . 5.000 3.574 3.549 3.592 . 0 0 "[ .]" 1
48 1 6 LEU H 1 6 LEU MD1 4.000 . 6.500 3.962 3.853 4.062 . 0 0 "[ .]" 1
49 1 6 LEU H 1 6 LEU MD2 4.000 . 6.500 3.307 3.217 3.401 . 0 0 "[ .]" 1
50 1 6 LEU H 1 6 LEU HG 2.500 . 2.900 2.637 2.470 2.763 . 0 0 "[ .]" 1
51 1 6 LEU H 1 7 LYS H 2.500 . 2.900 2.473 2.375 2.617 . 0 0 "[ .]" 1
52 1 6 LEU H 1 8 SER H 4.000 . 6.000 4.029 3.960 4.213 . 0 0 "[ .]" 1
53 1 6 LEU HA 1 7 LYS H 4.000 . 5.000 3.470 3.428 3.508 . 0 0 "[ .]" 1
54 1 6 LEU HA 1 9 LEU H 3.000 . 3.500 3.380 3.177 3.504 0.004 2 0 "[ .]" 1
55 1 6 LEU HA 1 9 LEU QB 3.000 . 3.500 2.894 2.451 3.188 . 0 0 "[ .]" 1
56 1 6 LEU HA 1 10 VAL H 4.000 . 5.000 4.604 4.254 4.996 . 0 0 "[ .]" 1
57 1 6 LEU HG 1 7 LYS H 3.000 . 3.500 2.208 2.060 2.427 . 0 0 "[ .]" 1
58 1 6 LEU HG 1 8 SER H 4.000 . 5.000 4.571 4.485 4.679 . 0 0 "[ .]" 1
59 1 7 LYS H 1 7 LYS HB2 4.000 . 5.000 2.404 2.192 2.683 . 0 0 "[ .]" 1
60 1 7 LYS H 1 7 LYS HB3 3.000 . 3.500 3.321 2.481 3.569 0.069 3 0 "[ .]" 1
61 1 7 LYS H 1 7 LYS HG2 4.000 . 6.000 3.793 2.615 4.675 . 0 0 "[ .]" 1
62 1 7 LYS H 1 7 LYS HG3 4.000 . 5.000 2.969 2.060 4.403 . 0 0 "[ .]" 1
63 1 7 LYS H 1 8 SER H 2.500 . 2.900 2.456 2.304 2.566 . 0 0 "[ .]" 1
64 1 7 LYS H 1 9 LEU H 4.000 . 6.000 3.958 3.676 4.107 . 0 0 "[ .]" 1
65 1 7 LYS H 1 10 VAL H 4.000 . 6.000 4.956 4.859 5.074 . 0 0 "[ .]" 1
66 1 7 LYS HA 1 7 LYS QD 4.000 . 5.500 3.534 2.101 3.953 . 0 0 "[ .]" 1
67 1 7 LYS HA 1 7 LYS QG 3.000 . 4.500 2.405 2.209 2.908 . 0 0 "[ .]" 1
68 1 7 LYS HA 1 8 SER H 3.000 . 3.500 3.491 3.456 3.509 0.009 5 0 "[ .]" 1
69 1 7 LYS HA 1 9 LEU H 4.000 . 6.000 4.132 3.883 4.448 . 0 0 "[ .]" 1
70 1 7 LYS HA 1 10 VAL HB 3.000 . 3.500 3.213 2.883 3.508 0.008 3 0 "[ .]" 1
71 1 7 LYS HA 1 10 VAL QG 4.000 . 5.500 2.918 2.476 3.219 . 0 0 "[ .]" 1
72 1 7 LYS HB3 1 8 SER H 4.000 . 5.000 3.554 2.852 3.982 . 0 0 "[ .]" 1
73 1 8 SER H 1 8 SER QB 3.000 . 4.000 2.401 2.230 2.573 . 0 0 "[ .]" 1
74 1 8 SER H 1 9 LEU H 2.500 . 2.900 2.450 2.312 2.649 . 0 0 "[ .]" 1
75 1 8 SER HA 1 11 SER H 3.000 . 3.500 3.438 3.328 3.505 0.005 4 0 "[ .]" 1
76 1 8 SER QB 1 9 LEU H 4.000 . 5.500 2.973 2.622 3.520 . 0 0 "[ .]" 1
77 1 9 LEU H 1 9 LEU HB2 4.000 . 5.000 2.451 2.381 2.569 . 0 0 "[ .]" 1
78 1 9 LEU H 1 9 LEU HB3 2.500 . 2.900 2.648 2.500 2.737 . 0 0 "[ .]" 1
79 1 9 LEU H 1 9 LEU QD 4.000 . 5.000 3.671 3.643 3.694 . 0 0 "[ .]" 1
80 1 9 LEU H 1 9 LEU HG 4.000 . 5.000 4.438 4.426 4.450 . 0 0 "[ .]" 1
81 1 9 LEU H 1 10 VAL H 2.500 . 2.900 2.503 2.451 2.575 . 0 0 "[ .]" 1
82 1 9 LEU HA 1 10 VAL H 3.000 . 3.500 3.505 3.468 3.520 0.020 5 0 "[ .]" 1
83 1 9 LEU HA 1 12 ASP H 3.000 . 3.500 3.361 3.252 3.465 . 0 0 "[ .]" 1
84 1 9 LEU HA 1 12 ASP QB 4.000 . 5.500 3.044 2.777 3.526 . 0 0 "[ .]" 1
85 1 9 LEU HB2 1 10 VAL H 4.000 . 5.000 3.866 3.815 3.939 . 0 0 "[ .]" 1
86 1 9 LEU HB3 1 10 VAL H 4.000 . 5.000 2.789 2.695 2.992 . 0 0 "[ .]" 1
87 1 10 VAL H 1 10 VAL HB 3.000 . 3.500 2.471 2.385 2.616 . 0 0 "[ .]" 1
88 1 10 VAL H 1 11 SER H 2.500 . 2.900 2.519 2.450 2.597 . 0 0 "[ .]" 1
89 1 10 VAL HA 1 11 SER H 3.000 . 3.500 3.472 3.435 3.502 0.002 3 0 "[ .]" 1
90 1 10 VAL HA 1 12 ASP H 4.000 . 5.000 4.054 3.907 4.268 . 0 0 "[ .]" 1
91 1 10 VAL HA 1 13 PHE H 4.000 . 5.000 3.888 3.644 4.084 . 0 0 "[ .]" 1
92 1 10 VAL HA 1 13 PHE QB 4.000 . 6.500 4.790 4.041 5.284 . 0 0 "[ .]" 1
93 1 10 VAL HA 1 13 PHE QD 4.000 . 5.500 3.286 2.696 3.971 . 0 0 "[ .]" 1
94 1 10 VAL HB 1 11 SER H 3.000 . 3.500 2.974 2.870 3.095 . 0 0 "[ .]" 1
95 1 11 SER H 1 11 SER QB 2.500 . 3.400 2.266 2.177 2.417 . 0 0 "[ .]" 1
96 1 11 SER H 1 12 ASP H 3.000 . 3.500 2.425 2.385 2.540 . 0 0 "[ .]" 1
97 1 11 SER HA 1 12 ASP H 3.000 . 3.500 3.476 3.439 3.507 0.007 5 0 "[ .]" 1
98 1 11 SER QB 1 12 ASP H 4.000 . 5.000 3.027 2.803 3.639 . 0 0 "[ .]" 1
99 1 12 ASP H 1 12 ASP HB2 4.000 . 5.000 2.422 2.371 2.452 . 0 0 "[ .]" 1
100 1 12 ASP H 1 12 ASP HB3 4.000 . 5.000 3.594 3.578 3.613 . 0 0 "[ .]" 1
101 1 12 ASP H 1 13 PHE H 3.000 . 3.500 2.745 2.535 2.877 . 0 0 "[ .]" 1
102 1 12 ASP HA 1 13 PHE H 4.000 . 6.000 3.563 3.513 3.579 . 0 0 "[ .]" 1
103 1 12 ASP QB 1 13 PHE QD 4.000 . 6.500 4.182 3.767 4.711 . 0 0 "[ .]" 1
104 1 12 ASP HB2 1 13 PHE H 4.000 . 6.000 2.325 1.947 2.842 . 0 0 "[ .]" 1
105 1 13 PHE H 1 13 PHE HB2 3.000 . 3.500 3.555 3.553 3.557 0.057 4 0 "[ .]" 1
106 1 13 PHE H 1 13 PHE HB3 2.500 . 2.900 2.304 2.300 2.307 . 0 0 "[ .]" 1
107 1 13 PHE H 1 13 PHE QD 3.000 . 4.000 2.833 2.654 3.022 . 0 0 "[ .]" 1
108 1 13 PHE H 1 13 PHE QE 4.000 . 5.500 4.967 4.895 5.044 . 0 0 "[ .]" 1
109 1 13 PHE H 1 13 PHE HZ 4.000 . 6.500 6.651 6.649 6.651 0.151 4 0 "[ .]" 1
110 1 13 PHE HA 1 13 PHE QD 3.000 . 4.500 3.381 3.270 3.484 . 0 0 "[ .]" 1
111 1 13 PHE HA 1 13 PHE QE 4.000 . 6.500 5.301 5.263 5.332 . 0 0 "[ .]" 1
112 1 13 PHE HB2 1 13 PHE QD 3.000 . 4.000 2.429 2.367 2.495 . 0 0 "[ .]" 1
113 1 13 PHE HB3 1 13 PHE QD 3.000 . 4.000 2.386 2.328 2.457 . 0 0 "[ .]" 1
stop_
save_
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