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 |
|
|
429804 |
2jn5   |
15095 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jn5
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 107
_Distance_constraint_stats_list.Viol_total 110.726
_Distance_constraint_stats_list.Viol_max 0.821
_Distance_constraint_stats_list.Viol_rms 0.0704
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0111
_Distance_constraint_stats_list.Viol_average_violations_only 0.1035
_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 MET 3.535 0.551 2 4 "[-+ *.* 1]"
1 2 ASP 0.372 0.049 9 0 "[ . 1]"
1 3 VAL 0.562 0.304 7 0 "[ . 1]"
1 4 PHE 0.713 0.049 9 0 "[ . 1]"
1 5 MET 2.341 0.784 9 1 "[ . +1]"
1 6 LYS 3.085 0.821 9 4 "[- * . +*]"
1 7 GLY 0.000 0.000 . 0 "[ . 1]"
1 8 LEU 1.424 0.784 9 1 "[ . +1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 LYS 1.098 0.239 1 0 "[ . 1]"
1 11 ALA 0.000 0.000 . 0 "[ . 1]"
1 12 LYS 0.602 0.059 3 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 1 MET HA 1 1 MET QB 3.293 . 4.594 2.291 2.150 2.416 . 0 0 "[ . 1]" 1
2 1 1 MET HA 1 1 MET HG2 3.158 . 4.355 3.067 2.527 3.779 . 0 0 "[ . 1]" 1
3 1 1 MET HA 1 1 MET HG3 2.548 . 3.327 3.445 2.665 3.878 0.551 2 4 "[-+ *.* 1]" 1
4 1 1 MET QB 1 1 MET HG2 1.902 . 2.336 2.339 2.138 2.401 0.065 2 0 "[ . 1]" 1
5 1 1 MET QB 1 1 MET HG3 2.810 . 3.757 2.272 2.154 2.385 . 0 0 "[ . 1]" 1
6 1 1 MET QB 1 2 ASP HA 3.020 . 4.115 3.890 3.848 3.999 . 0 0 "[ . 1]" 1
7 1 1 MET QB 1 3 VAL QG 2.541 . 3.316 2.571 2.006 2.845 . 0 0 "[ . 1]" 1
8 1 1 MET HG2 1 3 VAL QG 3.457 2.023 4.891 4.643 4.037 5.195 0.304 7 0 "[ . 1]" 1
9 1 2 ASP HA 1 4 PHE H 2.639 . 3.475 3.512 3.500 3.524 0.049 9 0 "[ . 1]" 1
10 1 2 ASP HA 1 4 PHE HE1 4.505 2.070 6.940 2.672 2.430 2.944 . 0 0 "[ . 1]" 1
11 1 2 ASP HB2 1 3 VAL H 3.930 2.077 5.783 4.421 4.039 4.480 . 0 0 "[ . 1]" 1
12 1 3 VAL H 1 3 VAL HB 2.667 . 3.521 3.509 3.448 3.546 0.025 7 0 "[ . 1]" 1
13 1 3 VAL H 1 3 VAL QG 3.242 . 4.503 2.371 2.226 2.458 . 0 0 "[ . 1]" 1
14 1 3 VAL HA 1 3 VAL QG 3.130 . 4.305 2.398 2.360 2.427 . 0 0 "[ . 1]" 1
15 1 3 VAL HA 1 4 PHE H 3.534 2.036 5.032 3.410 3.378 3.435 . 0 0 "[ . 1]" 1
16 1 3 VAL HA 1 4 PHE HD1 3.882 2.073 5.691 5.290 5.061 5.437 . 0 0 "[ . 1]" 1
17 1 3 VAL HB 1 4 PHE H 3.884 2.074 5.694 4.245 4.214 4.278 . 0 0 "[ . 1]" 1
18 1 3 VAL QG 1 4 PHE H 3.548 2.038 5.058 2.452 2.373 2.509 . 0 0 "[ . 1]" 1
19 1 3 VAL QG 1 4 PHE HA 4.193 2.083 6.303 3.149 3.125 3.179 . 0 0 "[ . 1]" 1
20 1 3 VAL QG 1 4 PHE HD1 3.777 2.065 5.489 4.224 4.154 4.275 . 0 0 "[ . 1]" 1
21 1 3 VAL QG 1 4 PHE HE1 3.401 2.013 4.789 4.304 4.247 4.371 . 0 0 "[ . 1]" 1
22 1 3 VAL QG 1 12 LYS HD3 1.780 . 2.160 2.126 2.079 2.148 . 0 0 "[ . 1]" 1
23 1 4 PHE H 1 4 PHE HB2 2.562 . 3.350 3.114 3.079 3.239 . 0 0 "[ . 1]" 1
24 1 4 PHE H 1 4 PHE HB3 3.585 2.043 5.127 3.460 3.391 3.480 . 0 0 "[ . 1]" 1
25 1 4 PHE H 1 4 PHE HD1 3.445 2.021 4.869 2.449 2.328 2.489 . 0 0 "[ . 1]" 1
26 1 4 PHE H 1 4 PHE HE1 4.651 2.055 7.247 3.746 3.675 3.790 . 0 0 "[ . 1]" 1
27 1 4 PHE HA 1 5 MET H 3.197 . 4.424 3.558 3.556 3.559 . 0 0 "[ . 1]" 1
28 1 4 PHE HB2 1 4 PHE HD1 2.122 . 2.662 2.465 2.430 2.551 . 0 0 "[ . 1]" 1
29 1 4 PHE HB3 1 4 PHE HD1 3.406 2.014 4.798 3.678 3.660 3.714 . 0 0 "[ . 1]" 1
30 1 4 PHE HD1 1 5 MET H 5.308 . 8.689 2.416 1.934 2.571 . 0 0 "[ . 1]" 1
31 1 4 PHE HD1 1 5 MET HB2 2.962 . 4.015 3.874 3.689 3.940 . 0 0 "[ . 1]" 1
32 1 4 PHE HD1 1 5 MET HG2 3.920 2.076 5.764 3.861 3.441 5.643 . 0 0 "[ . 1]" 1
33 1 4 PHE HD1 1 8 LEU MD1 2.357 . 3.024 2.604 2.544 2.768 . 0 0 "[ . 1]" 1
34 1 4 PHE HE1 1 5 MET HB2 3.982 2.079 5.885 5.901 5.706 5.934 0.049 3 0 "[ . 1]" 1
35 1 4 PHE HE1 1 8 LEU MD1 3.745 2.062 5.428 3.176 2.708 3.395 . 0 0 "[ . 1]" 1
36 1 5 MET HA 1 5 MET HG2 3.910 2.076 5.744 3.034 2.840 3.752 . 0 0 "[ . 1]" 1
37 1 5 MET HA 1 5 MET HG3 3.001 . 4.081 3.638 3.236 3.719 . 0 0 "[ . 1]" 1
38 1 5 MET HA 1 6 LYS H 2.000 . 2.480 2.243 2.202 2.299 . 0 0 "[ . 1]" 1
39 1 5 MET HB2 1 5 MET HG2 2.055 . 2.562 2.423 2.386 2.438 . 0 0 "[ . 1]" 1
40 1 5 MET HB2 1 5 MET HG3 1.975 . 2.443 2.483 2.415 2.998 0.555 9 1 "[ . +1]" 1
41 1 5 MET HB2 1 8 LEU MD1 1.874 . 2.295 2.145 1.843 3.079 0.784 9 1 "[ . +1]" 1
42 1 5 MET HB2 1 8 LEU MD2 4.433 2.074 6.792 2.181 1.854 3.615 0.220 7 0 "[ . 1]" 1
43 1 5 MET HB3 1 5 MET HG2 2.527 . 3.294 2.954 2.454 3.011 . 0 0 "[ . 1]" 1
44 1 5 MET HB3 1 5 MET HG3 1.959 . 2.420 2.420 2.391 2.432 0.012 7 0 "[ . 1]" 1
45 1 6 LYS H 1 6 LYS HD3 3.579 2.042 5.116 4.493 4.065 4.639 . 0 0 "[ . 1]" 1
46 1 6 LYS HA 1 6 LYS QB 2.878 . 3.872 2.372 2.316 2.401 . 0 0 "[ . 1]" 1
47 1 6 LYS HA 1 6 LYS HD3 2.286 . 2.913 2.662 1.970 3.734 0.821 9 4 "[- * . +*]" 1
48 1 6 LYS HA 1 6 LYS QE 2.229 . 2.825 2.736 2.648 2.785 . 0 0 "[ . 1]" 1
49 1 6 LYS HA 1 6 LYS HG3 3.686 2.056 5.316 3.348 3.004 3.797 . 0 0 "[ . 1]" 1
50 1 6 LYS HA 1 7 GLY H 3.905 2.075 5.735 3.344 3.236 3.385 . 0 0 "[ . 1]" 1
51 1 6 LYS HA 1 10 LYS QD 4.225 2.083 6.367 3.644 2.849 4.413 . 0 0 "[ . 1]" 1
52 1 6 LYS HA 1 10 LYS HG3 3.691 2.057 5.325 5.204 4.884 5.357 0.032 1 0 "[ . 1]" 1
53 1 6 LYS QB 1 6 LYS QE 1.793 . 2.179 2.025 1.976 2.057 . 0 0 "[ . 1]" 1
54 1 6 LYS QB 1 10 LYS QE 4.363 2.079 6.647 4.794 3.974 5.385 . 0 0 "[ . 1]" 1
55 1 7 GLY HA2 1 8 LEU H 3.589 2.044 5.134 2.228 2.175 2.331 . 0 0 "[ . 1]" 1
56 1 7 GLY HA2 1 8 LEU HB3 3.625 2.049 5.201 4.667 4.621 4.779 . 0 0 "[ . 1]" 1
57 1 7 GLY HA2 1 8 LEU MD2 4.059 2.082 6.036 3.368 3.242 3.541 . 0 0 "[ . 1]" 1
58 1 8 LEU H 1 8 LEU HB3 3.326 . 4.654 3.291 3.201 3.376 . 0 0 "[ . 1]" 1
59 1 8 LEU H 1 8 LEU MD2 2.677 . 3.002 1.894 1.807 1.998 0.010 6 0 "[ . 1]" 1
60 1 8 LEU HA 1 8 LEU MD1 3.551 2.038 5.064 4.113 4.094 4.126 . 0 0 "[ . 1]" 1
61 1 8 LEU HA 1 8 LEU MD2 3.355 2.004 4.706 3.517 3.493 3.537 . 0 0 "[ . 1]" 1
62 1 8 LEU HB3 1 8 LEU MD1 2.094 . 2.620 2.419 2.367 2.477 . 0 0 "[ . 1]" 1
63 1 8 LEU HB3 1 8 LEU MD2 2.142 . 2.693 2.339 2.313 2.360 . 0 0 "[ . 1]" 1
64 1 8 LEU HB3 1 9 SER H 3.451 2.022 4.880 3.820 3.761 3.895 . 0 0 "[ . 1]" 1
65 1 9 SER H 1 9 SER HB3 3.268 . 4.549 3.683 3.125 3.986 . 0 0 "[ . 1]" 1
66 1 10 LYS H 1 10 LYS HA 2.961 . 4.013 2.269 2.262 2.282 . 0 0 "[ . 1]" 1
67 1 10 LYS H 1 10 LYS HB3 3.942 2.077 5.807 3.985 3.941 4.054 . 0 0 "[ . 1]" 1
68 1 10 LYS H 1 10 LYS QD 3.120 . 4.288 2.628 2.028 3.576 . 0 0 "[ . 1]" 1
69 1 10 LYS H 1 10 LYS QE 2.684 . 3.549 3.511 3.456 3.541 . 0 0 "[ . 1]" 1
70 1 10 LYS H 1 10 LYS HG2 2.856 . 3.835 2.899 2.706 3.014 . 0 0 "[ . 1]" 1
71 1 10 LYS HA 1 10 LYS QD . 2.083 2.277 2.150 1.844 2.319 0.239 1 0 "[ . 1]" 1
72 1 10 LYS HA 1 10 LYS QE 2.992 . 4.066 2.489 1.891 3.548 0.027 9 0 "[ . 1]" 1
73 1 10 LYS HA 1 10 LYS HG3 4.103 2.083 6.123 3.736 3.713 3.749 . 0 0 "[ . 1]" 1
74 1 10 LYS HA 1 11 ALA H 2.071 . 2.585 2.348 2.260 2.463 . 0 0 "[ . 1]" 1
75 1 10 LYS HB3 1 10 LYS HG3 2.044 . 2.545 2.399 2.345 2.493 . 0 0 "[ . 1]" 1
76 1 10 LYS QD 1 10 LYS QE 3.056 . 4.177 2.056 1.979 2.089 . 0 0 "[ . 1]" 1
77 1 10 LYS QD 1 10 LYS HG3 1.879 . 2.303 2.273 2.209 2.311 0.008 10 0 "[ . 1]" 1
78 1 10 LYS QE 1 10 LYS HG3 3.104 . 4.260 2.710 2.435 3.089 . 0 0 "[ . 1]" 1
79 1 11 ALA H 1 11 ALA MB 3.165 . 4.367 2.370 2.356 2.376 . 0 0 "[ . 1]" 1
80 1 11 ALA HA 1 12 LYS H 3.264 . 4.542 3.456 3.331 3.496 . 0 0 "[ . 1]" 1
81 1 12 LYS H 1 12 LYS HA 2.906 . 3.920 2.812 2.785 2.867 . 0 0 "[ . 1]" 1
82 1 12 LYS H 1 12 LYS HB2 2.409 . 3.105 2.245 2.206 2.281 . 0 0 "[ . 1]" 1
83 1 12 LYS H 1 12 LYS HB3 3.164 . 4.365 3.527 3.506 3.547 . 0 0 "[ . 1]" 1
84 1 12 LYS H 1 12 LYS HD2 2.588 . 3.392 1.977 1.897 2.056 . 0 0 "[ . 1]" 1
85 1 12 LYS H 1 12 LYS HD3 2.917 . 3.938 3.697 3.598 3.789 . 0 0 "[ . 1]" 1
86 1 12 LYS H 1 12 LYS HE2 3.317 . 4.637 4.078 3.873 4.420 . 0 0 "[ . 1]" 1
87 1 12 LYS H 1 12 LYS HE3 2.766 . 3.684 2.645 2.413 3.120 . 0 0 "[ . 1]" 1
88 1 12 LYS H 1 12 LYS HG2 3.128 . 4.302 3.977 3.934 4.029 . 0 0 "[ . 1]" 1
89 1 12 LYS H 1 12 LYS HG3 3.014 . 4.104 3.809 3.691 3.955 . 0 0 "[ . 1]" 1
90 1 12 LYS HA 1 12 LYS HB2 2.629 . 3.459 2.992 2.980 3.001 . 0 0 "[ . 1]" 1
91 1 12 LYS HA 1 12 LYS HD2 2.840 . 3.808 3.347 3.049 3.441 . 0 0 "[ . 1]" 1
92 1 12 LYS HA 1 12 LYS HE2 2.487 . 3.229 3.211 3.142 3.242 0.013 9 0 "[ . 1]" 1
93 1 12 LYS HA 1 12 LYS HE3 2.522 . 3.285 2.304 2.109 2.402 . 0 0 "[ . 1]" 1
94 1 12 LYS HA 1 12 LYS HG2 3.408 2.014 4.802 3.634 3.616 3.654 . 0 0 "[ . 1]" 1
95 1 12 LYS HA 1 12 LYS HG3 2.098 . 2.626 2.397 2.371 2.472 . 0 0 "[ . 1]" 1
96 1 12 LYS HB2 1 12 LYS HG2 2.627 . 3.455 2.469 2.417 2.485 . 0 0 "[ . 1]" 1
97 1 12 LYS HB2 1 12 LYS HG3 2.810 . 3.757 3.011 3.009 3.012 . 0 0 "[ . 1]" 1
98 1 12 LYS HD3 1 12 LYS HE2 2.014 . 2.501 2.509 2.499 2.519 0.018 7 0 "[ . 1]" 1
99 1 12 LYS HD3 1 12 LYS HG2 1.975 . 2.443 2.251 2.240 2.256 . 0 0 "[ . 1]" 1
100 1 12 LYS HE2 1 12 LYS HG3 1.788 . 2.172 2.221 2.208 2.231 0.059 3 0 "[ . 1]" 1
stop_
save_
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