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 |
|
|
650051 |
6nm3   |
30558 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6nm3
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 76
_Distance_constraint_stats_list.Viol_total 50.090
_Distance_constraint_stats_list.Viol_max 0.280
_Distance_constraint_stats_list.Viol_rms 0.0543
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0177
_Distance_constraint_stats_list.Viol_average_violations_only 0.1318
_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 0.104 0.104 2 0 "[ .]"
1 2 LYS 1.286 0.280 3 0 "[ .]"
1 3 ILE 1.819 0.280 3 0 "[ .]"
1 4 TRP 2.102 0.221 3 0 "[ .]"
1 5 TRP 3.634 0.280 2 0 "[ .]"
1 6 TRP 2.748 0.217 3 0 "[ .]"
1 7 TRP 4.478 0.280 2 0 "[ .]"
1 8 LEU 1.582 0.193 2 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 ARG QB 1 1 ARG QD 3.000 . 4.300 2.281 2.100 2.632 . 0 0 "[ .]" 1
2 1 1 ARG QB 1 4 TRP HE1 4.000 . 5.500 3.378 1.696 4.680 0.104 2 0 "[ .]" 1
3 1 1 ARG QB 1 5 TRP HE1 4.000 . 6.500 4.269 4.127 4.492 . 0 0 "[ .]" 1
4 1 1 ARG QB 1 6 TRP HE1 4.000 . 7.500 6.659 6.575 6.702 . 0 0 "[ .]" 1
5 1 2 LYS HA 1 2 LYS QD 3.000 . 4.800 3.985 3.504 4.244 . 0 0 "[ .]" 1
6 1 2 LYS HA 1 3 ILE H 3.000 . 3.800 3.425 3.278 3.515 . 0 0 "[ .]" 1
7 1 2 LYS HA 1 3 ILE HB 4.000 . 6.000 6.257 6.220 6.280 0.280 3 0 "[ .]" 1
8 1 2 LYS QD 1 4 TRP HE1 4.000 . 6.500 3.734 3.073 4.490 . 0 0 "[ .]" 1
9 1 2 LYS QD 1 4 TRP HZ2 4.000 . 6.500 5.154 4.676 5.695 . 0 0 "[ .]" 1
10 1 2 LYS QD 1 5 TRP HD1 4.000 . 7.000 6.288 6.172 6.348 . 0 0 "[ .]" 1
11 1 2 LYS QD 1 5 TRP HE1 4.000 . 6.500 4.736 4.181 4.902 . 0 0 "[ .]" 1
12 1 2 LYS QD 1 6 TRP HE1 4.000 . 6.500 5.620 5.274 5.884 . 0 0 "[ .]" 1
13 1 2 LYS QD 1 7 TRP HE1 4.000 . 7.000 5.460 4.938 5.926 . 0 0 "[ .]" 1
14 1 2 LYS QE 1 4 TRP HE1 4.000 . 6.500 4.770 3.132 5.859 . 0 0 "[ .]" 1
15 1 2 LYS QG 1 4 TRP HE1 4.000 . 6.500 4.155 3.550 5.006 . 0 0 "[ .]" 1
16 1 2 LYS QG 1 4 TRP HZ2 4.000 . 7.000 6.045 5.632 6.322 . 0 0 "[ .]" 1
17 1 2 LYS QG 1 5 TRP HE1 4.000 . 6.500 3.999 3.832 4.124 . 0 0 "[ .]" 1
18 1 2 LYS QG 1 6 TRP HE1 4.000 . 6.500 5.276 4.637 5.494 . 0 0 "[ .]" 1
19 1 3 ILE H 1 3 ILE HB 3.000 . 3.800 3.747 3.707 3.786 . 0 0 "[ .]" 1
20 1 3 ILE H 1 3 ILE MD 4.000 . 6.500 3.504 3.341 3.656 . 0 0 "[ .]" 1
21 1 3 ILE H 1 3 ILE HG12 4.000 . 5.000 2.110 1.807 2.490 . 0 0 "[ .]" 1
22 1 3 ILE H 1 3 ILE HG13 4.000 . 5.000 3.470 3.081 3.946 . 0 0 "[ .]" 1
23 1 3 ILE H 1 3 ILE MG 4.000 . 6.500 2.514 2.223 2.814 . 0 0 "[ .]" 1
24 1 3 ILE H 1 4 TRP H 4.000 . 5.000 2.060 1.895 2.485 . 0 0 "[ .]" 1
25 1 3 ILE HA 1 3 ILE HG12 4.000 . 5.000 3.617 3.576 3.663 . 0 0 "[ .]" 1
26 1 3 ILE HA 1 3 ILE HG13 4.000 . 5.000 3.757 3.686 3.837 . 0 0 "[ .]" 1
27 1 3 ILE HA 1 4 TRP H 3.000 . 3.800 3.259 3.029 3.470 . 0 0 "[ .]" 1
28 1 3 ILE HB 1 4 TRP H 4.000 . 5.000 4.214 3.941 4.604 . 0 0 "[ .]" 1
29 1 3 ILE MD 1 5 TRP HZ2 4.000 . 8.000 6.687 6.627 6.736 . 0 0 "[ .]" 1
30 1 3 ILE MD 1 6 TRP HZ2 4.000 . 6.500 4.301 3.530 4.858 . 0 0 "[ .]" 1
31 1 3 ILE QG 1 5 TRP HZ2 4.000 . 7.000 5.703 5.479 5.999 . 0 0 "[ .]" 1
32 1 3 ILE QG 1 6 TRP HE1 4.000 . 7.000 5.012 4.718 5.524 . 0 0 "[ .]" 1
33 1 3 ILE QG 1 7 TRP HE1 4.000 . 7.000 1.838 1.646 2.526 0.154 5 0 "[ .]" 1
34 1 3 ILE HG12 1 4 TRP H 4.000 . 6.000 2.794 2.005 3.543 . 0 0 "[ .]" 1
35 1 3 ILE HG12 1 4 TRP HE1 4.000 . 5.000 3.006 2.776 3.349 . 0 0 "[ .]" 1
36 1 3 ILE HG12 1 5 TRP HE1 4.000 . 5.000 4.337 4.148 4.628 . 0 0 "[ .]" 1
37 1 3 ILE HG13 1 4 TRP H 4.000 . 5.000 3.486 2.734 4.556 . 0 0 "[ .]" 1
38 1 3 ILE MG 1 4 TRP H 4.000 . 6.500 3.882 3.538 4.152 . 0 0 "[ .]" 1
39 1 3 ILE MG 1 4 TRP HD1 4.000 . 6.500 4.574 4.320 4.928 . 0 0 "[ .]" 1
40 1 3 ILE MG 1 4 TRP HE1 4.000 . 6.500 4.196 3.738 4.873 . 0 0 "[ .]" 1
41 1 3 ILE MG 1 5 TRP H 4.000 . 6.500 5.122 4.967 5.350 . 0 0 "[ .]" 1
42 1 3 ILE MG 1 5 TRP HD1 4.000 . 6.500 4.402 4.099 4.676 . 0 0 "[ .]" 1
43 1 3 ILE MG 1 5 TRP HE1 4.000 . 6.500 3.529 3.172 3.813 . 0 0 "[ .]" 1
44 1 3 ILE MG 1 5 TRP HZ2 4.000 . 6.500 5.173 4.885 5.386 . 0 0 "[ .]" 1
45 1 3 ILE MG 1 6 TRP HD1 4.000 . 7.500 5.581 5.093 6.031 . 0 0 "[ .]" 1
46 1 3 ILE MG 1 6 TRP HE1 4.000 . 6.500 3.443 2.870 3.932 . 0 0 "[ .]" 1
47 1 3 ILE MG 1 6 TRP HZ2 4.000 . 6.500 2.175 2.014 2.290 . 0 0 "[ .]" 1
48 1 3 ILE MG 1 7 TRP HE1 4.000 . 6.500 3.599 3.452 3.791 . 0 0 "[ .]" 1
49 1 4 TRP H 1 4 TRP HB2 4.000 . 5.000 2.627 2.480 2.747 . 0 0 "[ .]" 1
50 1 4 TRP H 1 4 TRP HB3 4.000 . 5.000 3.560 3.487 3.765 . 0 0 "[ .]" 1
51 1 4 TRP H 1 4 TRP HD1 4.000 . 5.000 2.288 1.861 2.876 . 0 0 "[ .]" 1
52 1 4 TRP H 1 4 TRP HE3 4.000 . 6.000 4.691 4.209 5.054 . 0 0 "[ .]" 1
53 1 4 TRP H 1 5 TRP H 3.000 . 4.300 3.231 2.675 3.439 . 0 0 "[ .]" 1
54 1 4 TRP HA 1 4 TRP HZ3 4.000 . 5.000 4.856 4.675 5.059 0.059 1 0 "[ .]" 1
55 1 4 TRP HA 1 5 TRP H 4.000 . 5.000 2.907 2.896 2.919 . 0 0 "[ .]" 1
56 1 4 TRP HA 1 6 TRP HE1 4.000 . 6.000 6.144 6.111 6.178 0.178 2 0 "[ .]" 1
57 1 4 TRP HB2 1 4 TRP HD1 2.500 . 2.800 2.603 2.572 2.660 . 0 0 "[ .]" 1
58 1 4 TRP HB2 1 4 TRP HE1 4.000 . 5.000 4.768 4.755 4.788 . 0 0 "[ .]" 1
59 1 4 TRP HB2 1 5 TRP H 4.000 . 5.000 4.168 4.143 4.202 . 0 0 "[ .]" 1
60 1 4 TRP HB2 1 5 TRP HE3 4.000 . 5.000 5.103 5.040 5.192 0.192 3 0 "[ .]" 1
61 1 4 TRP HB3 1 4 TRP HD1 3.000 . 3.800 3.758 3.717 3.812 0.012 1 0 "[ .]" 1
62 1 4 TRP HB3 1 5 TRP H 4.000 . 5.000 4.546 4.511 4.591 . 0 0 "[ .]" 1
63 1 4 TRP HE1 1 5 TRP HD1 4.000 . 7.000 7.138 7.024 7.221 0.221 3 0 "[ .]" 1
64 1 4 TRP HE3 1 8 LEU MD1 4.000 . 6.500 3.415 3.397 3.444 . 0 0 "[ .]" 1
65 1 4 TRP HZ2 1 8 LEU MD2 4.000 . 7.500 6.337 6.308 6.363 . 0 0 "[ .]" 1
66 1 4 TRP HZ3 1 8 LEU MD1 4.000 . 6.500 5.256 5.215 5.281 . 0 0 "[ .]" 1
67 1 5 TRP H 1 5 TRP HB3 4.000 . 5.000 3.779 3.723 3.830 . 0 0 "[ .]" 1
68 1 5 TRP HA 1 5 TRP HD1 4.000 . 5.000 4.042 4.032 4.056 . 0 0 "[ .]" 1
69 1 5 TRP HA 1 5 TRP HE3 4.000 . 5.000 4.085 4.035 4.124 . 0 0 "[ .]" 1
70 1 5 TRP HA 1 6 TRP H 3.000 . 3.500 3.535 3.531 3.542 0.042 1 0 "[ .]" 1
71 1 5 TRP HA 1 7 TRP HE1 4.000 . 6.000 6.047 6.007 6.099 0.099 4 0 "[ .]" 1
72 1 5 TRP HB2 1 5 TRP HD1 3.000 . 3.800 2.868 2.824 2.908 . 0 0 "[ .]" 1
73 1 5 TRP HB2 1 5 TRP HE3 4.000 . 5.000 3.931 3.900 3.952 . 0 0 "[ .]" 1
74 1 5 TRP HB2 1 6 TRP H 4.000 . 5.000 2.156 2.113 2.199 . 0 0 "[ .]" 1
75 1 5 TRP HB2 1 7 TRP HE1 4.000 . 6.000 6.256 6.226 6.280 0.280 2 0 "[ .]" 1
76 1 5 TRP HB3 1 5 TRP HE3 4.000 . 5.000 2.518 2.499 2.530 . 0 0 "[ .]" 1
77 1 5 TRP HB3 1 6 TRP H 3.000 . 3.500 3.647 3.617 3.674 0.174 3 0 "[ .]" 1
78 1 5 TRP HD1 1 8 LEU MD1 4.000 . 5.500 4.505 4.446 4.538 . 0 0 "[ .]" 1
79 1 5 TRP HE1 1 6 TRP QB 4.000 . 7.000 6.416 6.378 6.454 . 0 0 "[ .]" 1
80 1 5 TRP HE3 1 8 LEU MD1 4.000 . 7.500 5.514 5.442 5.592 . 0 0 "[ .]" 1
81 1 6 TRP HA 1 6 TRP HD1 4.000 . 5.000 3.882 3.865 3.905 . 0 0 "[ .]" 1
82 1 6 TRP HA 1 6 TRP HE1 4.000 . 6.000 6.008 5.996 6.028 0.028 1 0 "[ .]" 1
83 1 6 TRP HA 1 7 TRP H 4.000 . 5.000 3.591 3.588 3.594 . 0 0 "[ .]" 1
84 1 6 TRP HB2 1 6 TRP HE1 4.000 . 5.000 5.214 5.208 5.217 0.217 3 0 "[ .]" 1
85 1 6 TRP HB2 1 7 TRP H 4.000 . 6.000 2.709 2.671 2.744 . 0 0 "[ .]" 1
86 1 6 TRP HB3 1 6 TRP HE1 4.000 . 5.000 4.775 4.766 4.782 . 0 0 "[ .]" 1
87 1 6 TRP HE1 1 7 TRP HD1 4.000 . 6.000 3.824 3.648 4.014 . 0 0 "[ .]" 1
88 1 6 TRP HE3 1 8 LEU MD2 4.000 . 7.000 5.850 5.826 5.861 . 0 0 "[ .]" 1
89 1 7 TRP H 1 7 TRP HB2 4.000 . 5.000 3.594 3.589 3.602 . 0 0 "[ .]" 1
90 1 7 TRP H 1 7 TRP HB3 4.000 . 5.000 2.481 2.469 2.492 . 0 0 "[ .]" 1
91 1 7 TRP HA 1 7 TRP HD1 4.000 . 5.000 4.266 4.236 4.279 . 0 0 "[ .]" 1
92 1 7 TRP HA 1 7 TRP HE3 4.000 . 7.000 4.251 4.232 4.271 . 0 0 "[ .]" 1
93 1 7 TRP HA 1 8 LEU H 4.000 . 5.000 3.297 3.276 3.317 . 0 0 "[ .]" 1
94 1 7 TRP HB2 1 7 TRP HD1 3.000 . 3.800 3.785 3.772 3.793 . 0 0 "[ .]" 1
95 1 7 TRP HB2 1 7 TRP HE1 4.000 . 5.000 5.194 5.192 5.197 0.197 2 0 "[ .]" 1
96 1 7 TRP HB2 1 7 TRP HE3 4.000 . 5.000 2.547 2.531 2.580 . 0 0 "[ .]" 1
97 1 7 TRP HB3 1 7 TRP HD1 3.000 . 3.800 2.641 2.620 2.653 . 0 0 "[ .]" 1
98 1 7 TRP HB3 1 7 TRP HE1 4.000 . 5.000 4.740 4.731 4.747 . 0 0 "[ .]" 1
99 1 7 TRP HD1 1 8 LEU MD2 4.000 . 6.500 3.761 3.654 3.856 . 0 0 "[ .]" 1
100 1 7 TRP HD1 1 8 LEU HG 4.000 . 5.000 4.504 4.410 4.700 . 0 0 "[ .]" 1
101 1 7 TRP HE1 1 8 LEU MD2 4.000 . 6.500 2.709 2.623 2.802 . 0 0 "[ .]" 1
102 1 7 TRP HE1 1 8 LEU HG 4.000 . 6.000 4.420 4.280 4.639 . 0 0 "[ .]" 1
103 1 7 TRP HE3 1 8 LEU HA 4.000 . 5.000 3.296 3.201 3.336 . 0 0 "[ .]" 1
104 1 7 TRP HE3 1 8 LEU MD2 4.000 . 5.500 3.076 2.984 3.179 . 0 0 "[ .]" 1
105 1 7 TRP HE3 1 8 LEU HG 4.000 . 5.000 5.184 5.175 5.193 0.193 2 0 "[ .]" 1
106 1 7 TRP HH2 1 8 LEU HA 4.000 . 5.000 5.107 5.073 5.147 0.147 1 0 "[ .]" 1
107 1 7 TRP HH2 1 8 LEU MD2 4.000 . 5.500 3.071 3.061 3.086 . 0 0 "[ .]" 1
108 1 7 TRP HZ3 1 8 LEU MD2 4.000 . 5.500 3.302 3.246 3.340 . 0 0 "[ .]" 1
109 1 8 LEU H 1 8 LEU QB 3.000 . 4.800 2.786 2.749 2.834 . 0 0 "[ .]" 1
110 1 8 LEU H 1 8 LEU MD1 4.000 . 5.500 3.489 3.468 3.512 . 0 0 "[ .]" 1
111 1 8 LEU H 1 8 LEU HG 3.000 . 3.500 1.775 1.754 1.794 0.046 3 0 "[ .]" 1
112 1 8 LEU HA 1 8 LEU MD2 4.000 . 5.500 2.217 2.179 2.247 . 0 0 "[ .]" 1
113 1 8 LEU HA 1 8 LEU HG 4.000 . 5.000 3.351 3.318 3.410 . 0 0 "[ .]" 1
stop_
save_
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