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 |
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625604 |
5z5w   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z5w
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 112
_Distance_constraint_stats_list.Viol_count 354
_Distance_constraint_stats_list.Viol_total 301.489
_Distance_constraint_stats_list.Viol_max 0.250
_Distance_constraint_stats_list.Viol_rms 0.0221
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0426
_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 0.073 0.059 15 0 "[ . 1 . 2]"
1 3 ARG 0.090 0.059 15 0 "[ . 1 . 2]"
1 4 LEU 0.427 0.048 18 0 "[ . 1 . 2]"
1 5 LYS 3.017 0.126 4 0 "[ . 1 . 2]"
1 6 LYS 1.168 0.078 19 0 "[ . 1 . 2]"
1 7 TRP 4.009 0.124 19 0 "[ . 1 . 2]"
1 8 ILE 5.560 0.250 16 0 "[ . 1 . 2]"
1 9 GLN 5.528 0.250 16 0 "[ . 1 . 2]"
1 10 LYS 5.285 0.124 19 0 "[ . 1 . 2]"
1 11 VAL 1.723 0.062 19 0 "[ . 1 . 2]"
1 12 ILE 2.179 0.081 13 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 PHE H 1 2 PHE QB . . 3.600 2.382 2.150 2.633 . 0 0 "[ . 1 . 2]" 1
2 1 2 PHE H 1 3 ARG H . . 4.300 3.037 2.107 4.359 0.059 15 0 "[ . 1 . 2]" 1
3 1 2 PHE HA 1 2 PHE QD . . 3.850 2.526 2.105 3.089 . 0 0 "[ . 1 . 2]" 1
4 1 2 PHE HA 1 2 PHE QE . . 4.830 4.398 4.170 4.647 . 0 0 "[ . 1 . 2]" 1
5 1 2 PHE HA 1 3 ARG H . . 3.800 2.864 2.142 3.551 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE HA 1 4 LEU H . . 4.400 4.199 3.587 4.413 0.013 18 0 "[ . 1 . 2]" 1
7 1 2 PHE QB 1 2 PHE QE . . 4.400 3.934 3.922 3.946 . 0 0 "[ . 1 . 2]" 1
8 1 2 PHE QB 1 3 ARG H . . 4.900 3.456 2.074 3.905 . 0 0 "[ . 1 . 2]" 1
9 1 2 PHE QB 1 4 LEU H . . 4.900 4.284 2.458 4.836 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG QD . . 5.000 3.937 1.980 4.661 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG QG . . 5.000 3.253 2.063 4.171 . 0 0 "[ . 1 . 2]" 1
12 1 3 ARG H 1 4 LEU H . . 3.900 3.498 1.962 3.911 0.011 18 0 "[ . 1 . 2]" 1
13 1 3 ARG HA 1 4 LEU H . . 3.800 2.523 2.341 3.497 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG QB 1 3 ARG NH1 . . 4.600 4.258 2.713 4.600 0.000 19 0 "[ . 1 . 2]" 1
15 1 3 ARG QB 1 4 LEU H . . 4.400 3.890 3.470 4.018 . 0 0 "[ . 1 . 2]" 1
16 1 3 ARG QD 1 4 LEU H . . 4.950 4.386 3.333 4.893 . 0 0 "[ . 1 . 2]" 1
17 1 3 ARG QD 1 5 LYS H . . 4.950 4.361 3.120 4.952 0.002 19 0 "[ . 1 . 2]" 1
18 1 3 ARG QG 1 4 LEU H . . 5.100 4.407 2.015 4.926 . 0 0 "[ . 1 . 2]" 1
19 1 3 ARG NH1 1 5 LYS QG . . 5.150 4.587 2.724 5.165 0.015 18 0 "[ . 1 . 2]" 1
20 1 4 LEU H 1 4 LEU QB . . 3.900 2.582 2.190 2.793 . 0 0 "[ . 1 . 2]" 1
21 1 4 LEU H 1 4 LEU QD . . 4.300 3.100 2.358 3.547 . 0 0 "[ . 1 . 2]" 1
22 1 4 LEU H 1 4 LEU HG . . 4.800 2.950 2.251 4.396 . 0 0 "[ . 1 . 2]" 1
23 1 4 LEU H 1 5 LYS H . . 3.900 2.237 2.147 2.366 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 6 LYS H . . 4.200 4.161 3.999 4.248 0.048 18 0 "[ . 1 . 2]" 1
25 1 4 LEU HA 1 5 LYS H . . 3.900 3.158 3.090 3.381 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 7 TRP H . . 3.500 3.404 3.377 3.513 0.013 10 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 7 TRP QB . . 4.000 3.962 3.828 4.020 0.020 2 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 8 ILE H . . 4.200 4.199 4.129 4.228 0.028 20 0 "[ . 1 . 2]" 1
29 1 4 LEU QB 1 5 LYS H . . 3.950 3.732 3.136 3.952 0.002 12 0 "[ . 1 . 2]" 1
30 1 4 LEU QB 1 8 ILE H . . 5.200 4.710 4.526 4.921 . 0 0 "[ . 1 . 2]" 1
31 1 4 LEU QD 1 7 TRP H . . 4.950 4.735 4.337 4.968 0.018 6 0 "[ . 1 . 2]" 1
32 1 4 LEU QD 1 7 TRP HD1 . . 3.750 3.334 2.771 3.674 . 0 0 "[ . 1 . 2]" 1
33 1 4 LEU QD 1 8 ILE H . . 4.800 4.503 4.193 4.833 0.033 18 0 "[ . 1 . 2]" 1
34 1 5 LYS H 1 5 LYS QD . . 4.250 3.667 1.960 4.233 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS H 1 5 LYS QE . . 4.100 3.696 2.549 4.103 0.003 18 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 5 LYS QG . . 3.700 2.160 1.950 2.455 . 0 0 "[ . 1 . 2]" 1
37 1 5 LYS H 1 6 LYS H . . 3.900 2.301 2.225 2.365 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS HA 1 6 LYS H . . 3.800 3.245 3.234 3.291 . 0 0 "[ . 1 . 2]" 1
39 1 5 LYS HA 1 7 TRP H . . 4.400 4.161 4.142 4.208 . 0 0 "[ . 1 . 2]" 1
40 1 5 LYS HA 1 8 ILE H . . 3.500 3.540 3.499 3.571 0.071 20 0 "[ . 1 . 2]" 1
41 1 5 LYS HA 1 8 ILE HB . . 4.000 3.456 3.305 3.566 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS HA 1 9 GLN H . . 4.500 4.610 4.571 4.626 0.126 4 0 "[ . 1 . 2]" 1
43 1 5 LYS QB 1 6 LYS H . . 4.000 3.808 3.375 3.885 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS H 1 6 LYS QE . . 4.800 4.573 3.252 4.812 0.012 15 0 "[ . 1 . 2]" 1
45 1 6 LYS H 1 6 LYS QG . . 4.200 3.582 1.922 4.120 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS H 1 7 TRP H . . 3.900 2.025 2.004 2.085 . 0 0 "[ . 1 . 2]" 1
47 1 6 LYS HA 1 7 TRP H . . 3.800 3.459 3.455 3.468 . 0 0 "[ . 1 . 2]" 1
48 1 6 LYS HA 1 8 ILE H . . 4.400 4.268 4.234 4.307 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS HA 1 9 GLN QB . . 4.000 4.040 4.021 4.078 0.078 19 0 "[ . 1 . 2]" 1
50 1 6 LYS HA 1 9 GLN QG . . 4.900 4.879 4.319 4.944 0.044 20 0 "[ . 1 . 2]" 1
51 1 6 LYS QB 1 7 TRP H . . 4.000 3.047 2.903 3.601 . 0 0 "[ . 1 . 2]" 1
52 1 6 LYS QD 1 7 TRP H . . 3.850 3.771 3.433 3.918 0.068 12 0 "[ . 1 . 2]" 1
53 1 6 LYS QG 1 9 GLN QE . . 4.900 4.860 4.055 4.908 0.008 6 0 "[ . 1 . 2]" 1
54 1 7 TRP H 1 7 TRP QB . . 3.800 2.492 2.424 2.532 . 0 0 "[ . 1 . 2]" 1
55 1 7 TRP H 1 7 TRP HE1 . . 4.900 4.686 4.578 4.913 0.013 18 0 "[ . 1 . 2]" 1
56 1 7 TRP H 1 8 ILE H . . 3.900 2.116 2.105 2.148 . 0 0 "[ . 1 . 2]" 1
57 1 7 TRP HA 1 7 TRP HD1 . . 4.200 4.123 4.052 4.255 0.055 18 0 "[ . 1 . 2]" 1
58 1 7 TRP HA 1 8 ILE H . . 3.800 3.424 3.411 3.435 . 0 0 "[ . 1 . 2]" 1
59 1 7 TRP HA 1 10 LYS H . . 3.500 3.534 3.485 3.591 0.091 16 0 "[ . 1 . 2]" 1
60 1 7 TRP HA 1 10 LYS QB . . 4.000 3.125 2.978 3.268 . 0 0 "[ . 1 . 2]" 1
61 1 7 TRP HA 1 11 VAL H . . 4.700 4.301 4.220 4.472 . 0 0 "[ . 1 . 2]" 1
62 1 7 TRP QB 1 8 ILE H . . 4.300 3.614 3.560 3.650 . 0 0 "[ . 1 . 2]" 1
63 1 7 TRP QB 1 10 LYS H . . 4.600 4.690 4.661 4.724 0.124 19 0 "[ . 1 . 2]" 1
64 1 7 TRP QB 1 11 VAL H . . 4.800 4.544 4.467 4.703 . 0 0 "[ . 1 . 2]" 1
65 1 7 TRP HD1 1 8 ILE MG . . 4.800 3.264 3.081 3.454 . 0 0 "[ . 1 . 2]" 1
66 1 7 TRP HD1 1 11 VAL HB . . 5.300 5.242 5.198 5.298 . 0 0 "[ . 1 . 2]" 1
67 1 7 TRP HE1 1 8 ILE H . . 4.800 4.095 4.019 4.219 . 0 0 "[ . 1 . 2]" 1
68 1 7 TRP HE1 1 8 ILE HA . . 4.900 4.049 3.923 4.108 . 0 0 "[ . 1 . 2]" 1
69 1 7 TRP HE1 1 11 VAL HB . . 4.900 4.944 4.916 4.962 0.062 19 0 "[ . 1 . 2]" 1
70 1 7 TRP HE1 1 11 VAL MG1 . . 4.900 4.485 3.496 4.920 0.020 14 0 "[ . 1 . 2]" 1
71 1 8 ILE H 1 8 ILE HB . . 3.800 2.678 2.620 2.705 . 0 0 "[ . 1 . 2]" 1
72 1 8 ILE H 1 8 ILE MD . . 4.100 4.058 4.040 4.087 . 0 0 "[ . 1 . 2]" 1
73 1 8 ILE H 1 8 ILE QG . . 4.100 4.047 4.043 4.059 . 0 0 "[ . 1 . 2]" 1
74 1 8 ILE H 1 8 ILE MG . . 3.800 1.870 1.857 1.883 . 0 0 "[ . 1 . 2]" 1
75 1 8 ILE H 1 9 GLN H . . 3.900 2.703 2.678 2.736 . 0 0 "[ . 1 . 2]" 1
76 1 8 ILE H 1 10 LYS H . . 4.200 4.021 3.989 4.062 . 0 0 "[ . 1 . 2]" 1
77 1 8 ILE HA 1 9 GLN H . . 3.800 3.535 3.533 3.539 . 0 0 "[ . 1 . 2]" 1
78 1 8 ILE HA 1 11 VAL H . . 3.500 2.984 2.846 3.119 . 0 0 "[ . 1 . 2]" 1
79 1 8 ILE HA 1 11 VAL HB . . 4.500 2.500 2.052 3.358 . 0 0 "[ . 1 . 2]" 1
80 1 8 ILE HB 1 9 GLN H . . 4.300 3.981 3.939 3.999 . 0 0 "[ . 1 . 2]" 1
81 1 8 ILE HB 1 12 ILE H . . 5.500 5.543 5.517 5.581 0.081 13 0 "[ . 1 . 2]" 1
82 1 8 ILE MD 1 9 GLN H . . 3.900 2.992 2.754 4.150 0.250 16 0 "[ . 1 . 2]" 1
83 1 8 ILE MD 1 9 GLN QE . . 5.100 4.675 2.717 5.102 0.002 15 0 "[ . 1 . 2]" 1
84 1 8 ILE MD 1 10 LYS H . . 4.200 4.291 4.274 4.321 0.121 17 0 "[ . 1 . 2]" 1
85 1 8 ILE QG 1 9 GLN H . . 3.900 3.901 3.519 3.981 0.081 14 0 "[ . 1 . 2]" 1
86 1 8 ILE QG 1 12 ILE H . . 5.000 3.634 3.504 4.011 . 0 0 "[ . 1 . 2]" 1
87 1 8 ILE MG 1 9 GLN H . . 4.000 1.920 1.896 2.009 . 0 0 "[ . 1 . 2]" 1
88 1 9 GLN H 1 9 GLN QB . . 3.600 2.130 2.080 2.260 . 0 0 "[ . 1 . 2]" 1
89 1 9 GLN H 1 10 LYS H . . 3.900 2.689 2.654 2.734 . 0 0 "[ . 1 . 2]" 1
90 1 9 GLN H 1 12 ILE H . . 5.200 4.799 4.766 4.850 . 0 0 "[ . 1 . 2]" 1
91 1 9 GLN H 1 12 ILE MG . . 5.000 4.365 4.153 4.779 . 0 0 "[ . 1 . 2]" 1
92 1 9 GLN HA 1 9 GLN QE . . 5.100 4.286 3.633 4.652 . 0 0 "[ . 1 . 2]" 1
93 1 9 GLN HA 1 10 LYS H . . 3.800 3.421 3.397 3.437 . 0 0 "[ . 1 . 2]" 1
94 1 9 GLN HA 1 10 LYS QZ . . 5.300 5.107 4.784 5.309 0.009 14 0 "[ . 1 . 2]" 1
95 1 9 GLN HA 1 12 ILE H . . 4.000 4.020 3.996 4.038 0.038 13 0 "[ . 1 . 2]" 1
96 1 9 GLN HA 1 12 ILE MG . . 4.950 2.531 2.074 2.851 . 0 0 "[ . 1 . 2]" 1
97 1 9 GLN QB 1 10 LYS H . . 3.700 3.103 3.015 3.591 . 0 0 "[ . 1 . 2]" 1
98 1 9 GLN QB 1 10 LYS QZ . . 4.500 3.622 2.354 4.416 . 0 0 "[ . 1 . 2]" 1
99 1 9 GLN QB 1 11 VAL H . . 5.500 4.877 4.740 5.192 . 0 0 "[ . 1 . 2]" 1
100 1 10 LYS H 1 10 LYS QB . . 3.600 2.324 2.277 2.454 . 0 0 "[ . 1 . 2]" 1
101 1 10 LYS H 1 12 ILE H . . 4.200 3.493 3.407 3.609 . 0 0 "[ . 1 . 2]" 1
102 1 10 LYS H 1 12 ILE MG . . 4.800 4.007 3.485 4.479 . 0 0 "[ . 1 . 2]" 1
103 1 10 LYS QD 1 12 ILE H . . 5.100 5.146 5.116 5.178 0.078 17 0 "[ . 1 . 2]" 1
104 1 11 VAL H 1 11 VAL HB . . 3.700 2.414 2.291 2.469 . 0 0 "[ . 1 . 2]" 1
105 1 11 VAL H 1 11 VAL MG1 . . 3.700 3.388 2.494 3.762 0.062 5 0 "[ . 1 . 2]" 1
106 1 11 VAL H 1 12 ILE H . . 3.900 2.487 2.455 2.565 . 0 0 "[ . 1 . 2]" 1
107 1 11 VAL HA 1 12 ILE H . . 3.800 3.457 3.441 3.477 . 0 0 "[ . 1 . 2]" 1
108 1 11 VAL HB 1 12 ILE H . . 4.680 3.277 2.977 3.865 . 0 0 "[ . 1 . 2]" 1
109 1 11 VAL MG1 1 12 ILE H . . 4.700 3.211 2.145 3.710 . 0 0 "[ . 1 . 2]" 1
110 1 12 ILE H 1 12 ILE HB . . 4.000 2.903 2.460 3.607 . 0 0 "[ . 1 . 2]" 1
111 1 12 ILE H 1 12 ILE QG . . 4.000 3.321 1.947 3.998 . 0 0 "[ . 1 . 2]" 1
112 1 12 ILE H 1 12 ILE MG . . 4.000 2.254 2.011 2.545 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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