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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645641 |
6j9p   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6j9p
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 120
_Distance_constraint_stats_list.Viol_count 221
_Distance_constraint_stats_list.Viol_total 467.965
_Distance_constraint_stats_list.Viol_max 1.563
_Distance_constraint_stats_list.Viol_rms 0.1603
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0390
_Distance_constraint_stats_list.Viol_average_violations_only 0.2117
_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 ARG 0.000 0.000 . 0 "[ . 1]"
1 2 ARG 0.000 0.000 . 0 "[ . 1]"
1 3 LEU 0.781 0.118 7 0 "[ . 1]"
1 4 ILE 3.317 0.347 10 0 "[ . 1]"
1 5 ARG 11.052 0.386 9 0 "[ . 1]"
1 6 LEU 1.537 0.166 6 0 "[ . 1]"
1 7 ILE 16.091 0.443 4 0 "[ . 1]"
1 8 LEU 23.591 1.563 1 10 [+******-**]
1 9 ARG 28.124 1.563 1 10 [+******-**]
1 10 LEU 2.232 0.187 8 0 "[ . 1]"
1 11 LEU 4.276 0.187 8 0 "[ . 1]"
1 12 ARG 1.737 0.084 10 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 ARG HA 1 1 ARG HE 4.500 . 6.000 4.402 2.155 5.704 . 0 0 "[ . 1]" 1
2 1 1 ARG HA 1 2 ARG H 4.500 . 6.000 3.057 2.268 3.572 . 0 0 "[ . 1]" 1
3 1 1 ARG HB2 1 1 ARG HD2 3.500 . 4.500 2.241 1.981 3.047 . 0 0 "[ . 1]" 1
4 1 1 ARG HB2 1 1 ARG HE 4.500 . 6.000 3.739 2.579 4.602 . 0 0 "[ . 1]" 1
5 1 1 ARG HB2 1 2 ARG H 4.500 . 6.000 3.135 2.311 4.134 . 0 0 "[ . 1]" 1
6 1 1 ARG HE 1 1 ARG QG 3.500 . 4.500 2.583 2.090 2.929 . 0 0 "[ . 1]" 1
7 1 2 ARG HA 1 2 ARG HE 4.500 . 6.000 4.880 4.007 5.849 . 0 0 "[ . 1]" 1
8 1 2 ARG HA 1 3 LEU H 3.500 . 4.500 2.844 2.570 3.039 . 0 0 "[ . 1]" 1
9 1 2 ARG HA 1 4 ILE H 4.500 . 6.000 4.157 3.930 4.460 . 0 0 "[ . 1]" 1
10 1 2 ARG HA 1 5 ARG H 4.500 . 6.000 3.074 2.960 3.218 . 0 0 "[ . 1]" 1
11 1 2 ARG HA 1 6 LEU H 4.500 . 6.000 3.576 3.422 3.734 . 0 0 "[ . 1]" 1
12 1 2 ARG QB 1 3 LEU H 3.500 . 4.500 3.822 3.703 3.910 . 0 0 "[ . 1]" 1
13 1 3 LEU H 1 3 LEU HB2 2.500 . 3.500 3.573 3.519 3.618 0.118 7 0 "[ . 1]" 1
14 1 3 LEU H 1 4 ILE H 3.500 . 4.500 2.385 2.303 2.502 . 0 0 "[ . 1]" 1
15 1 3 LEU H 1 4 ILE HA 4.500 . 6.000 5.014 4.975 5.069 . 0 0 "[ . 1]" 1
16 1 3 LEU H 1 5 ARG H 4.500 . 6.000 3.150 3.068 3.210 . 0 0 "[ . 1]" 1
17 1 3 LEU H 1 5 ARG QD 4.500 . 6.000 5.479 5.461 5.487 . 0 0 "[ . 1]" 1
18 1 3 LEU H 1 6 LEU H 4.500 . 6.000 4.630 4.463 4.698 . 0 0 "[ . 1]" 1
19 1 3 LEU HA 1 5 ARG H 4.500 . 6.000 3.925 3.883 3.956 . 0 0 "[ . 1]" 1
20 1 3 LEU HG 1 4 ILE HA 3.500 . 4.500 3.851 3.220 4.524 0.024 6 0 "[ . 1]" 1
21 1 4 ILE H 1 5 ARG H 3.500 . 4.500 2.309 2.228 2.422 . 0 0 "[ . 1]" 1
22 1 4 ILE HA 1 5 ARG H 4.500 . 6.000 3.281 3.272 3.289 . 0 0 "[ . 1]" 1
23 1 4 ILE HA 1 5 ARG HG2 3.500 . 4.500 4.826 4.805 4.847 0.347 10 0 "[ . 1]" 1
24 1 4 ILE HA 1 6 LEU H 4.500 . 6.000 5.126 5.078 5.162 . 0 0 "[ . 1]" 1
25 1 4 ILE HA 1 7 ILE H 3.500 . 4.500 3.837 3.799 3.855 . 0 0 "[ . 1]" 1
26 1 4 ILE HA 1 7 ILE HB 3.500 . 4.500 2.371 2.338 2.395 . 0 0 "[ . 1]" 1
27 1 4 ILE HA 1 8 LEU H 4.500 . 6.000 3.852 3.800 3.945 . 0 0 "[ . 1]" 1
28 1 5 ARG H 1 5 ARG QB 3.500 . 4.500 2.305 2.275 2.336 . 0 0 "[ . 1]" 1
29 1 5 ARG H 1 5 ARG QD 4.500 . 6.000 3.464 3.405 3.520 . 0 0 "[ . 1]" 1
30 1 5 ARG H 1 5 ARG HG2 3.500 . 4.500 2.094 2.060 2.141 . 0 0 "[ . 1]" 1
31 1 5 ARG H 1 6 LEU H 3.500 . 4.500 2.815 2.790 2.861 . 0 0 "[ . 1]" 1
32 1 5 ARG H 1 7 ILE H 4.500 . 6.000 3.364 3.341 3.397 . 0 0 "[ . 1]" 1
33 1 5 ARG H 1 7 ILE HB 2.500 . 3.500 3.853 3.844 3.870 0.370 9 0 "[ . 1]" 1
34 1 5 ARG H 1 8 LEU H 4.500 . 6.000 3.872 3.830 3.896 . 0 0 "[ . 1]" 1
35 1 5 ARG HA 1 5 ARG QD 4.500 . 6.000 1.848 1.825 1.883 . 0 0 "[ . 1]" 1
36 1 5 ARG HA 1 5 ARG HE 4.500 . 6.000 4.411 4.364 4.542 . 0 0 "[ . 1]" 1
37 1 5 ARG HA 1 6 LEU H 4.500 . 6.000 3.576 3.569 3.586 . 0 0 "[ . 1]" 1
38 1 5 ARG HA 1 8 LEU QB 2.500 . 3.500 1.722 1.658 1.816 0.042 6 0 "[ . 1]" 1
39 1 5 ARG HA 1 8 LEU HG 2.500 . 3.500 3.538 3.516 3.572 0.072 6 0 "[ . 1]" 1
40 1 5 ARG HA 1 9 ARG HG2 2.500 . 3.500 3.152 3.067 3.240 . 0 0 "[ . 1]" 1
41 1 5 ARG QB 1 5 ARG QD 2.500 . 3.500 2.144 2.123 2.162 . 0 0 "[ . 1]" 1
42 1 5 ARG QB 1 5 ARG HE 3.500 . 4.500 3.362 3.166 4.032 . 0 0 "[ . 1]" 1
43 1 5 ARG QB 1 6 LEU H 2.500 . 3.500 2.091 2.045 2.159 . 0 0 "[ . 1]" 1
44 1 5 ARG QD 1 6 LEU H 4.500 . 6.000 4.484 4.474 4.512 . 0 0 "[ . 1]" 1
45 1 5 ARG QD 1 9 ARG HG2 2.500 . 3.500 3.877 3.871 3.886 0.386 9 0 "[ . 1]" 1
46 1 5 ARG HE 1 5 ARG HG2 2.500 . 3.500 3.424 3.369 3.482 . 0 0 "[ . 1]" 1
47 1 6 LEU H 1 6 LEU QB 2.500 . 3.500 2.142 2.126 2.174 . 0 0 "[ . 1]" 1
48 1 6 LEU H 1 7 ILE H 3.500 . 4.500 2.601 2.581 2.612 . 0 0 "[ . 1]" 1
49 1 6 LEU H 1 7 ILE HA 4.500 . 6.000 5.168 5.165 5.170 . 0 0 "[ . 1]" 1
50 1 6 LEU H 1 7 ILE HB 3.500 . 4.500 4.332 4.308 4.346 . 0 0 "[ . 1]" 1
51 1 6 LEU H 1 8 LEU H 4.500 . 6.000 4.145 4.056 4.200 . 0 0 "[ . 1]" 1
52 1 6 LEU H 1 9 ARG H 4.500 . 6.000 4.683 4.664 4.715 . 0 0 "[ . 1]" 1
53 1 6 LEU HA 1 8 LEU H 4.500 . 6.000 4.654 4.569 4.709 . 0 0 "[ . 1]" 1
54 1 6 LEU HA 1 9 ARG H 2.500 . 3.500 3.654 3.641 3.666 0.166 6 0 "[ . 1]" 1
55 1 6 LEU HA 1 9 ARG QB 4.500 . 6.000 2.697 2.654 2.758 . 0 0 "[ . 1]" 1
56 1 7 ILE H 1 7 ILE HB 2.500 . 3.500 2.093 2.080 2.112 . 0 0 "[ . 1]" 1
57 1 7 ILE H 1 8 LEU H 3.500 . 4.500 2.127 2.087 2.155 . 0 0 "[ . 1]" 1
58 1 7 ILE H 1 8 LEU HA 3.500 . 4.500 4.737 4.716 4.751 0.251 5 0 "[ . 1]" 1
59 1 7 ILE H 1 8 LEU QB 2.500 . 3.500 3.602 3.593 3.617 0.117 10 0 "[ . 1]" 1
60 1 7 ILE H 1 9 ARG HG2 2.500 . 3.500 3.531 3.518 3.556 0.056 9 0 "[ . 1]" 1
61 1 7 ILE HA 1 8 LEU H 4.500 . 6.000 3.392 3.389 3.395 . 0 0 "[ . 1]" 1
62 1 7 ILE HA 1 8 LEU QB 3.500 . 4.500 4.920 4.914 4.930 0.430 9 0 "[ . 1]" 1
63 1 7 ILE HA 1 9 ARG H 4.500 . 6.000 3.523 3.488 3.545 . 0 0 "[ . 1]" 1
64 1 7 ILE HA 1 9 ARG HG2 3.500 . 4.500 4.916 4.877 4.943 0.443 4 0 "[ . 1]" 1
65 1 7 ILE HA 1 10 LEU HG 4.500 . 6.000 4.239 4.047 4.395 . 0 0 "[ . 1]" 1
66 1 7 ILE HA 1 11 LEU H 4.500 . 6.000 3.992 3.950 4.085 . 0 0 "[ . 1]" 1
67 1 7 ILE HA 1 12 ARG H 4.500 . 6.000 6.051 6.039 6.060 0.060 9 0 "[ . 1]" 1
68 1 7 ILE HB 1 8 LEU H 3.500 . 4.500 2.448 2.417 2.481 . 0 0 "[ . 1]" 1
69 1 7 ILE HB 1 11 LEU HG 4.500 . 6.000 4.505 4.429 4.585 . 0 0 "[ . 1]" 1
70 1 8 LEU H 1 8 LEU QB 3.500 . 4.500 1.970 1.918 2.045 . 0 0 "[ . 1]" 1
71 1 8 LEU H 1 8 LEU HG 3.500 . 4.500 4.389 4.295 4.425 . 0 0 "[ . 1]" 1
72 1 8 LEU H 1 9 ARG H 3.500 . 4.500 2.514 2.499 2.529 . 0 0 "[ . 1]" 1
73 1 8 LEU H 1 10 LEU H 3.500 . 4.500 4.505 4.475 4.522 0.022 8 0 "[ . 1]" 1
74 1 8 LEU HA 1 8 LEU QB 2.500 . 3.500 2.286 2.206 2.451 . 0 0 "[ . 1]" 1
75 1 8 LEU HA 1 8 LEU HG 3.500 . 4.500 3.797 3.637 3.886 . 0 0 "[ . 1]" 1
76 1 8 LEU HA 1 9 ARG H 2.500 . 3.500 3.241 3.237 3.245 . 0 0 "[ . 1]" 1
77 1 8 LEU HA 1 9 ARG QB 2.500 . 3.500 5.042 5.021 5.063 1.563 1 10 [+******-**] 1
78 1 8 LEU HA 1 11 LEU H 3.500 . 4.500 3.355 3.305 3.417 . 0 0 "[ . 1]" 1
79 1 8 LEU HA 1 12 ARG H 2.500 . 3.500 3.269 3.219 3.415 . 0 0 "[ . 1]" 1
80 1 9 ARG H 1 9 ARG HA 2.500 . 3.500 2.833 2.831 2.837 . 0 0 "[ . 1]" 1
81 1 9 ARG H 1 9 ARG QB 2.500 . 3.500 2.138 2.124 2.152 . 0 0 "[ . 1]" 1
82 1 9 ARG H 1 9 ARG HD2 4.500 . 6.000 3.507 3.467 3.525 . 0 0 "[ . 1]" 1
83 1 9 ARG H 1 9 ARG HG2 2.500 . 3.500 2.057 2.033 2.081 . 0 0 "[ . 1]" 1
84 1 9 ARG H 1 10 LEU H 3.500 . 4.500 2.528 2.511 2.543 . 0 0 "[ . 1]" 1
85 1 9 ARG H 1 11 LEU QB 2.500 . 3.500 3.612 3.605 3.618 0.118 4 0 "[ . 1]" 1
86 1 9 ARG H 1 11 LEU HG 3.500 . 4.500 4.587 4.576 4.595 0.095 8 0 "[ . 1]" 1
87 1 9 ARG HA 1 9 ARG HE 2.500 . 3.500 2.608 2.510 2.811 . 0 0 "[ . 1]" 1
88 1 9 ARG HA 1 9 ARG HG2 3.500 . 4.500 3.015 3.005 3.032 . 0 0 "[ . 1]" 1
89 1 9 ARG HA 1 10 LEU H 2.500 . 3.500 3.539 3.537 3.543 0.043 9 0 "[ . 1]" 1
90 1 9 ARG HA 1 12 ARG H 2.500 . 3.500 3.555 3.546 3.562 0.062 9 0 "[ . 1]" 1
91 1 9 ARG QB 1 9 ARG HD2 3.500 . 4.500 3.057 2.988 3.085 . 0 0 "[ . 1]" 1
92 1 9 ARG QB 1 9 ARG HE 3.500 . 4.500 2.700 2.637 2.718 . 0 0 "[ . 1]" 1
93 1 9 ARG QB 1 10 LEU H 2.500 . 3.500 2.245 2.212 2.273 . 0 0 "[ . 1]" 1
94 1 9 ARG QB 1 11 LEU H 4.500 . 6.000 3.936 3.883 3.958 . 0 0 "[ . 1]" 1
95 1 10 LEU H 1 10 LEU QB 2.500 . 3.500 2.441 2.409 2.474 . 0 0 "[ . 1]" 1
96 1 10 LEU H 1 10 LEU HG 3.500 . 4.500 2.530 2.464 2.598 . 0 0 "[ . 1]" 1
97 1 10 LEU H 1 11 LEU H 3.500 . 4.500 2.043 2.037 2.064 . 0 0 "[ . 1]" 1
98 1 10 LEU H 1 11 LEU QB 2.500 . 3.500 3.674 3.667 3.687 0.187 8 0 "[ . 1]" 1
99 1 10 LEU H 1 11 LEU HG 3.500 . 4.500 4.111 4.086 4.129 . 0 0 "[ . 1]" 1
100 1 10 LEU HA 1 10 LEU HG 3.500 . 4.500 3.209 3.167 3.265 . 0 0 "[ . 1]" 1
101 1 11 LEU H 1 11 LEU QB 2.500 . 3.500 2.050 2.038 2.058 . 0 0 "[ . 1]" 1
102 1 11 LEU H 1 11 LEU HG 3.500 . 4.500 2.813 2.779 2.876 . 0 0 "[ . 1]" 1
103 1 11 LEU H 1 12 ARG H 3.500 . 4.500 2.432 2.321 2.482 . 0 0 "[ . 1]" 1
104 1 11 LEU H 1 12 ARG HA 4.500 . 6.000 4.663 4.555 4.707 . 0 0 "[ . 1]" 1
105 1 11 LEU HA 1 11 LEU HG 2.500 . 3.500 3.226 3.205 3.251 . 0 0 "[ . 1]" 1
106 1 11 LEU HA 1 12 ARG H 3.500 . 4.500 3.519 3.494 3.534 . 0 0 "[ . 1]" 1
107 1 11 LEU HA 1 12 ARG QH1 4.500 . 6.000 4.427 4.128 5.352 . 0 0 "[ . 1]" 1
108 1 11 LEU HA 1 12 ARG QH2 4.500 . 6.000 4.962 4.187 5.347 . 0 0 "[ . 1]" 1
109 1 11 LEU HG 1 12 ARG H 3.500 . 4.500 4.554 4.546 4.584 0.084 10 0 "[ . 1]" 1
110 1 12 ARG H 1 12 ARG HB2 2.500 . 3.500 3.189 3.130 3.341 . 0 0 "[ . 1]" 1
111 1 12 ARG H 1 12 ARG QD 4.500 . 6.000 5.053 4.274 5.244 . 0 0 "[ . 1]" 1
112 1 12 ARG H 1 12 ARG QG 3.500 . 4.500 3.994 3.762 4.395 . 0 0 "[ . 1]" 1
113 1 12 ARG H 1 12 ARG QH1 3.500 . 4.500 4.261 2.687 4.514 0.014 7 0 "[ . 1]" 1
114 1 12 ARG H 1 12 ARG QH2 3.500 . 4.500 4.499 4.420 4.525 0.025 10 0 "[ . 1]" 1
115 1 12 ARG HA 1 12 ARG HE 4.500 . 6.000 4.066 3.689 4.977 . 0 0 "[ . 1]" 1
116 1 12 ARG HA 1 12 ARG QH1 4.500 . 6.000 4.057 1.967 4.457 . 0 0 "[ . 1]" 1
117 1 12 ARG HA 1 12 ARG QH2 4.500 . 6.000 4.700 4.465 5.005 . 0 0 "[ . 1]" 1
118 1 12 ARG HB2 1 12 ARG HE 4.500 . 6.000 3.167 2.495 3.346 . 0 0 "[ . 1]" 1
119 1 12 ARG HB2 1 12 ARG QH2 4.500 . 6.000 3.531 3.240 3.639 . 0 0 "[ . 1]" 1
120 1 12 ARG HE 1 12 ARG QG 3.500 . 4.500 2.799 2.685 3.420 . 0 0 "[ . 1]" 1
stop_
save_
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