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 |
|
|
387693 |
1mot   |
5607 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mot
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 100
_Distance_constraint_stats_list.Viol_count 106
_Distance_constraint_stats_list.Viol_total 217.893
_Distance_constraint_stats_list.Viol_max 0.450
_Distance_constraint_stats_list.Viol_rms 0.0342
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0054
_Distance_constraint_stats_list.Viol_average_violations_only 0.1028
_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 PRO 0.691 0.341 7 0 "[ . 1 . 2]"
1 3 ALA 1.784 0.403 8 0 "[ . 1 . 2]"
1 4 ARG 1.982 0.403 8 0 "[ . 1 . 2]"
1 5 VAL 4.957 0.450 18 0 "[ . 1 . 2]"
1 6 GLY 3.966 0.450 18 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.026 0.024 12 0 "[ . 1 . 2]"
1 9 ILE 0.026 0.024 12 0 "[ . 1 . 2]"
1 10 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LEU 0.319 0.093 12 0 "[ . 1 . 2]"
1 14 THR 0.319 0.093 12 0 "[ . 1 . 2]"
1 15 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 THR 0.584 0.223 5 0 "[ . 1 . 2]"
1 17 THR 0.340 0.237 19 0 "[ . 1 . 2]"
1 18 GLN 0.411 0.061 14 0 "[ . 1 . 2]"
1 19 SER 0.372 0.061 14 0 "[ . 1 . 2]"
1 20 SER 0.164 0.164 19 0 "[ . 1 . 2]"
1 21 GLY 0.164 0.164 19 0 "[ . 1 . 2]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 0.434 0.434 17 0 "[ . 1 . 2]"
1 24 ALA 1.689 0.434 17 0 "[ . 1 . 2]"
1 25 SER 1.583 0.416 12 0 "[ . 1 . 2]"
1 26 LEU 0.328 0.192 14 0 "[ . 1 . 2]"
1 27 PRO 0.331 0.058 19 0 "[ . 1 . 2]"
1 28 LYS 0.331 0.058 19 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 2 PRO HA 1 3 ALA H 2.500 . 2.900 2.591 2.155 3.019 0.119 7 0 "[ . 1 . 2]" 1
2 1 2 PRO QB 1 3 ALA H 4.000 . 5.000 3.614 1.459 4.022 0.341 7 0 "[ . 1 . 2]" 1
3 1 3 ALA H 1 3 ALA MB 2.500 . 3.400 2.369 2.030 2.885 . 0 0 "[ . 1 . 2]" 1
4 1 3 ALA H 1 4 ARG H 4.000 . 5.000 3.456 2.581 4.650 . 0 0 "[ . 1 . 2]" 1
5 1 3 ALA MB 1 4 ARG H 3.000 . 4.000 2.214 1.397 3.237 0.403 8 0 "[ . 1 . 2]" 1
6 1 3 ALA MB 1 5 VAL H 4.000 . 5.500 4.197 3.010 4.691 . 0 0 "[ . 1 . 2]" 1
7 1 4 ARG H 1 4 ARG QB 2.500 . 2.900 2.204 2.032 2.770 . 0 0 "[ . 1 . 2]" 1
8 1 4 ARG H 1 4 ARG QD 4.000 . 5.500 4.172 3.550 4.480 . 0 0 "[ . 1 . 2]" 1
9 1 4 ARG H 1 4 ARG QG 4.000 . 5.500 3.682 2.799 4.390 . 0 0 "[ . 1 . 2]" 1
10 1 4 ARG H 1 5 VAL H 3.000 . 3.500 2.914 2.648 3.595 0.095 20 0 "[ . 1 . 2]" 1
11 1 4 ARG HA 1 5 VAL H 3.000 . 3.500 3.288 2.368 3.570 0.070 6 0 "[ . 1 . 2]" 1
12 1 4 ARG HA 1 6 GLY H 4.000 . 6.000 4.445 3.712 4.733 . 0 0 "[ . 1 . 2]" 1
13 1 4 ARG QB 1 5 VAL H 4.000 . 5.000 2.867 2.348 3.901 . 0 0 "[ . 1 . 2]" 1
14 1 5 VAL H 1 5 VAL HB 3.000 . 3.500 2.580 2.491 2.725 . 0 0 "[ . 1 . 2]" 1
15 1 5 VAL H 1 5 VAL QG 2.500 . 3.400 2.067 1.697 2.329 0.103 2 0 "[ . 1 . 2]" 1
16 1 5 VAL H 1 6 GLY H 3.000 . 3.500 2.779 2.629 3.014 . 0 0 "[ . 1 . 2]" 1
17 1 5 VAL H 1 7 LEU H 4.000 . 5.000 4.287 4.155 4.727 . 0 0 "[ . 1 . 2]" 1
18 1 5 VAL HA 1 6 GLY H 3.000 . 3.500 3.546 3.513 3.564 0.064 17 0 "[ . 1 . 2]" 1
19 1 5 VAL HB 1 6 GLY H 3.000 . 3.500 2.988 2.313 3.788 0.288 10 0 "[ . 1 . 2]" 1
20 1 5 VAL QG 1 6 GLY H 4.000 . 5.500 2.599 1.350 3.254 0.450 18 0 "[ . 1 . 2]" 1
21 1 6 GLY H 1 7 LEU H 3.000 . 3.500 2.812 2.742 3.043 . 0 0 "[ . 1 . 2]" 1
22 1 6 GLY QA 1 7 LEU H 4.000 . 5.000 2.647 2.617 2.668 . 0 0 "[ . 1 . 2]" 1
23 1 7 LEU H 1 7 LEU QB 2.500 . 2.900 2.131 2.064 2.211 . 0 0 "[ . 1 . 2]" 1
24 1 7 LEU H 1 7 LEU QD 4.000 . 5.500 3.489 3.398 3.655 . 0 0 "[ . 1 . 2]" 1
25 1 7 LEU H 1 8 GLY H 3.000 . 3.500 2.688 2.613 2.754 . 0 0 "[ . 1 . 2]" 1
26 1 7 LEU HA 1 8 GLY H 4.000 . 5.000 3.544 3.532 3.563 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU QB 1 8 GLY H 4.000 . 5.000 2.574 2.504 2.705 . 0 0 "[ . 1 . 2]" 1
28 1 7 LEU QD 1 8 GLY H 4.000 . 5.500 4.007 3.938 4.042 . 0 0 "[ . 1 . 2]" 1
29 1 8 GLY H 1 9 ILE H 2.500 . 2.900 2.876 2.841 2.924 0.024 12 0 "[ . 1 . 2]" 1
30 1 8 GLY QA 1 9 ILE H 3.000 . 3.500 2.641 2.617 2.657 . 0 0 "[ . 1 . 2]" 1
31 1 9 ILE H 1 10 THR H 3.000 . 3.500 2.707 2.618 2.768 . 0 0 "[ . 1 . 2]" 1
32 1 9 ILE HA 1 10 THR H 4.000 . 5.000 3.545 3.515 3.578 . 0 0 "[ . 1 . 2]" 1
33 1 9 ILE HA 1 11 THR H 4.000 . 5.000 4.484 4.348 4.613 . 0 0 "[ . 1 . 2]" 1
34 1 9 ILE HB 1 10 THR H 4.000 . 5.000 3.817 3.770 3.920 . 0 0 "[ . 1 . 2]" 1
35 1 9 ILE MD 1 10 THR H 4.000 . 5.500 2.628 2.506 2.726 . 0 0 "[ . 1 . 2]" 1
36 1 9 ILE QG 1 10 THR H 4.000 . 5.000 2.106 2.022 2.199 . 0 0 "[ . 1 . 2]" 1
37 1 10 THR H 1 11 THR H 3.000 . 3.500 2.681 2.583 2.743 . 0 0 "[ . 1 . 2]" 1
38 1 10 THR HA 1 13 LEU H 4.000 . 6.000 3.634 3.519 3.766 . 0 0 "[ . 1 . 2]" 1
39 1 10 THR HB 1 11 THR H 4.000 . 5.000 2.948 2.465 3.631 . 0 0 "[ . 1 . 2]" 1
40 1 11 THR H 1 12 VAL QG 4.000 . 6.000 4.212 4.092 4.307 . 0 0 "[ . 1 . 2]" 1
41 1 11 THR HA 1 12 VAL H 4.000 . 5.000 3.564 3.552 3.576 . 0 0 "[ . 1 . 2]" 1
42 1 11 THR HA 1 14 THR H 4.000 . 6.000 3.534 3.436 3.633 . 0 0 "[ . 1 . 2]" 1
43 1 11 THR HB 1 12 VAL H 4.000 . 5.000 2.995 2.419 3.528 . 0 0 "[ . 1 . 2]" 1
44 1 11 THR MG 1 12 VAL H 4.000 . 6.500 3.756 3.397 4.114 . 0 0 "[ . 1 . 2]" 1
45 1 12 VAL H 1 13 LEU H 3.000 . 3.500 2.769 2.744 2.799 . 0 0 "[ . 1 . 2]" 1
46 1 12 VAL H 1 13 LEU QB 4.000 . 5.500 4.476 4.370 4.668 . 0 0 "[ . 1 . 2]" 1
47 1 12 VAL HA 1 13 LEU H 4.000 . 5.000 3.576 3.564 3.589 . 0 0 "[ . 1 . 2]" 1
48 1 12 VAL HA 1 15 MET H 4.000 . 5.000 3.543 3.411 3.685 . 0 0 "[ . 1 . 2]" 1
49 1 12 VAL HA 1 16 THR H 4.000 . 6.000 3.786 3.271 3.903 . 0 0 "[ . 1 . 2]" 1
50 1 12 VAL HB 1 13 LEU H 3.000 . 3.500 2.520 2.461 2.591 . 0 0 "[ . 1 . 2]" 1
51 1 12 VAL QG 1 13 LEU H 4.000 . 5.000 3.100 3.006 3.158 . 0 0 "[ . 1 . 2]" 1
52 1 12 VAL QG 1 15 MET H 4.000 . 6.000 4.400 4.274 4.540 . 0 0 "[ . 1 . 2]" 1
53 1 13 LEU H 1 13 LEU QB 2.500 . 3.400 2.172 2.030 2.375 . 0 0 "[ . 1 . 2]" 1
54 1 13 LEU H 1 14 THR H 3.000 . 3.500 2.715 2.628 2.786 . 0 0 "[ . 1 . 2]" 1
55 1 13 LEU H 1 15 MET H 4.000 . 5.000 4.289 4.189 4.432 . 0 0 "[ . 1 . 2]" 1
56 1 13 LEU HA 1 14 THR H 4.000 . 5.000 3.541 3.520 3.558 . 0 0 "[ . 1 . 2]" 1
57 1 13 LEU HA 1 16 THR H 4.000 . 5.000 3.714 3.538 4.375 . 0 0 "[ . 1 . 2]" 1
58 1 13 LEU QB 1 14 THR H 4.000 . 5.500 2.535 2.418 2.656 . 0 0 "[ . 1 . 2]" 1
59 1 13 LEU QD 1 14 THR H 4.000 . 5.500 3.899 3.523 4.146 . 0 0 "[ . 1 . 2]" 1
60 1 13 LEU HG 1 14 THR H 4.000 . 5.000 4.515 3.850 5.093 0.093 12 0 "[ . 1 . 2]" 1
61 1 14 THR H 1 15 MET H 3.000 . 3.500 2.735 2.654 2.865 . 0 0 "[ . 1 . 2]" 1
62 1 14 THR HA 1 15 MET H 4.000 . 5.000 3.555 3.534 3.609 . 0 0 "[ . 1 . 2]" 1
63 1 14 THR HA 1 16 THR H 4.000 . 6.000 4.804 4.592 5.388 . 0 0 "[ . 1 . 2]" 1
64 1 14 THR HB 1 15 MET H 2.500 . 2.900 2.417 2.337 2.496 . 0 0 "[ . 1 . 2]" 1
65 1 14 THR MG 1 15 MET H 3.000 . 4.000 3.324 3.267 3.391 . 0 0 "[ . 1 . 2]" 1
66 1 15 MET H 1 15 MET QB 2.500 . 3.400 2.357 2.219 3.260 . 0 0 "[ . 1 . 2]" 1
67 1 15 MET H 1 15 MET QG 4.000 . 5.000 3.301 2.107 4.042 . 0 0 "[ . 1 . 2]" 1
68 1 15 MET QB 1 16 THR H 4.000 . 5.500 2.591 2.301 4.033 . 0 0 "[ . 1 . 2]" 1
69 1 16 THR H 1 16 THR HB 2.500 . 2.900 2.755 2.594 3.123 0.223 5 0 "[ . 1 . 2]" 1
70 1 16 THR H 1 16 THR MG 2.500 . 3.400 2.215 1.958 2.407 . 0 0 "[ . 1 . 2]" 1
71 1 17 THR H 1 17 THR HB 2.500 . 2.900 2.747 2.606 3.137 0.237 19 0 "[ . 1 . 2]" 1
72 1 17 THR H 1 17 THR MG 2.500 . 3.400 2.132 1.818 2.764 . 0 0 "[ . 1 . 2]" 1
73 1 17 THR H 1 18 GLN QB 4.000 . 6.000 4.839 4.205 5.384 . 0 0 "[ . 1 . 2]" 1
74 1 17 THR MG 1 18 GLN H 4.000 . 5.500 2.935 1.761 4.188 0.039 1 0 "[ . 1 . 2]" 1
75 1 18 GLN H 1 18 GLN QG 4.000 . 5.500 3.331 2.126 4.219 . 0 0 "[ . 1 . 2]" 1
76 1 18 GLN HA 1 19 SER H 3.000 . 3.500 2.986 2.141 3.561 0.061 14 0 "[ . 1 . 2]" 1
77 1 18 GLN QB 1 19 SER H 4.000 . 6.000 3.167 1.784 4.027 0.016 18 0 "[ . 1 . 2]" 1
78 1 19 SER H 1 20 SER H 4.000 . 5.000 3.743 2.195 4.645 . 0 0 "[ . 1 . 2]" 1
79 1 20 SER H 1 20 SER QB 3.000 . 4.000 2.786 2.232 3.406 . 0 0 "[ . 1 . 2]" 1
80 1 20 SER QB 1 21 GLY H 4.000 . 5.500 3.172 1.636 4.054 0.164 19 0 "[ . 1 . 2]" 1
81 1 21 GLY H 1 22 SER H 4.000 . 5.000 3.715 2.677 4.577 . 0 0 "[ . 1 . 2]" 1
82 1 21 GLY QA 1 22 SER H 3.000 . 4.000 2.379 2.104 2.803 . 0 0 "[ . 1 . 2]" 1
83 1 22 SER H 1 23 ARG H 4.000 . 5.000 3.700 2.046 4.647 . 0 0 "[ . 1 . 2]" 1
84 1 22 SER HA 1 23 ARG H 4.000 . 5.000 2.884 2.157 3.580 . 0 0 "[ . 1 . 2]" 1
85 1 22 SER QB 1 23 ARG H 3.000 . 4.000 2.995 2.069 3.844 . 0 0 "[ . 1 . 2]" 1
86 1 23 ARG H 1 23 ARG QG 4.000 . 5.500 3.741 2.614 4.251 . 0 0 "[ . 1 . 2]" 1
87 1 23 ARG H 1 24 ALA H 4.000 . 5.000 3.541 2.360 4.628 . 0 0 "[ . 1 . 2]" 1
88 1 23 ARG QB 1 24 ALA H 4.000 . 5.000 3.132 1.366 4.039 0.434 17 0 "[ . 1 . 2]" 1
89 1 23 ARG QG 1 24 ALA H 4.000 . 6.500 3.767 2.588 4.533 . 0 0 "[ . 1 . 2]" 1
90 1 24 ALA H 1 24 ALA MB 3.000 . 4.000 2.455 2.071 2.908 . 0 0 "[ . 1 . 2]" 1
91 1 24 ALA H 1 25 SER H 4.000 . 5.000 3.598 2.432 4.660 . 0 0 "[ . 1 . 2]" 1
92 1 24 ALA HA 1 25 SER H 3.000 . 3.500 2.877 2.158 3.572 0.072 19 0 "[ . 1 . 2]" 1
93 1 24 ALA MB 1 25 SER H 4.000 . 5.500 2.859 1.384 3.732 0.416 12 0 "[ . 1 . 2]" 1
94 1 25 SER HA 1 26 LEU H 4.000 . 6.000 2.540 2.028 2.903 . 0 0 "[ . 1 . 2]" 1
95 1 25 SER QB 1 26 LEU H 4.000 . 5.500 3.333 1.608 3.992 0.192 14 0 "[ . 1 . 2]" 1
96 1 26 LEU H 1 26 LEU HG 4.000 . 5.000 3.922 1.879 4.860 . 0 0 "[ . 1 . 2]" 1
97 1 27 PRO HA 1 28 LYS H 3.000 . 3.500 2.924 2.143 3.558 0.058 19 0 "[ . 1 . 2]" 1
98 1 27 PRO QB 1 28 LYS H 4.000 . 6.500 3.016 2.248 3.950 . 0 0 "[ . 1 . 2]" 1
99 1 27 PRO QG 1 28 LYS H 4.000 . 6.500 4.252 3.709 4.789 . 0 0 "[ . 1 . 2]" 1
100 1 28 LYS H 1 28 LYS QD 4.000 . 5.500 4.451 2.761 5.058 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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