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 |
|
|
566355 |
2m7i   |
19190 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7i
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 77
_Distance_constraint_stats_list.Viol_count 294
_Distance_constraint_stats_list.Viol_total 401.172
_Distance_constraint_stats_list.Viol_max 0.234
_Distance_constraint_stats_list.Viol_rms 0.0366
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0130
_Distance_constraint_stats_list.Viol_average_violations_only 0.0682
_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 THR 9.682 0.214 20 0 "[ . 1 . 2]"
1 2 TRP 4.817 0.146 16 0 "[ . 1 . 2]"
1 3 LEU 0.271 0.056 12 0 "[ . 1 . 2]"
1 5 ORN 0.038 0.016 7 0 "[ . 1 . 2]"
1 7 ARG 4.353 0.195 4 0 "[ . 1 . 2]"
1 8 TRP 7.180 0.234 15 0 "[ . 1 . 2]"
1 9 ORN 1.824 0.146 16 0 "[ . 1 . 2]"
1 11 ALA 0.948 0.080 9 0 "[ . 1 . 2]"
1 12 LYS 3.452 0.214 20 0 "[ . 1 . 2]"
1 13 DPR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PRO 2.614 0.144 12 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 1 THR H1 1 1 THR HB . . 2.830 2.860 2.844 2.878 0.048 6 0 "[ . 1 . 2]" 1
2 1 1 THR H1 1 1 THR MG . . 4.790 3.946 3.938 3.954 . 0 0 "[ . 1 . 2]" 1
3 1 1 THR H1 1 2 TRP H . . 4.400 4.366 4.362 4.378 . 0 0 "[ . 1 . 2]" 1
4 1 1 THR H1 1 12 LYS H . . 3.520 3.676 3.651 3.734 0.214 20 0 "[ . 1 . 2]" 1
5 1 1 THR H1 1 14 PRO HA . . 3.100 3.231 3.211 3.244 0.144 12 0 "[ . 1 . 2]" 1
6 1 1 THR H1 1 14 PRO HB2 . . 4.850 4.141 4.058 4.254 . 0 0 "[ . 1 . 2]" 1
7 1 1 THR H1 1 14 PRO QB . . 4.630 3.841 3.773 3.932 . 0 0 "[ . 1 . 2]" 1
8 1 1 THR H1 1 14 PRO HB3 . . 4.850 4.550 4.484 4.629 . 0 0 "[ . 1 . 2]" 1
9 1 1 THR H1 1 14 PRO QD . . 4.620 3.197 3.108 3.321 . 0 0 "[ . 1 . 2]" 1
10 1 1 THR H1 1 14 PRO QG . . 4.870 3.474 3.354 3.647 . 0 0 "[ . 1 . 2]" 1
11 1 1 THR HA 1 1 THR HB . . 3.000 3.054 3.053 3.055 0.055 17 0 "[ . 1 . 2]" 1
12 1 1 THR HA 1 2 TRP H . . 2.650 2.700 2.678 2.714 0.064 11 0 "[ . 1 . 2]" 1
13 1 1 THR HA 1 2 TRP HD1 . . 3.890 3.643 3.125 3.916 0.026 11 0 "[ . 1 . 2]" 1
14 1 1 THR HB 1 2 TRP H . . 2.960 3.020 2.998 3.056 0.096 15 0 "[ . 1 . 2]" 1
15 1 1 THR HB 1 12 LYS QB . . 5.020 4.033 3.776 4.268 . 0 0 "[ . 1 . 2]" 1
16 1 1 THR MG 1 2 TRP H . . 5.660 1.831 1.818 1.847 . 0 0 "[ . 1 . 2]" 1
17 1 1 THR MG 1 14 PRO QB . . 7.410 4.130 4.023 4.277 . 0 0 "[ . 1 . 2]" 1
18 1 1 THR MG 1 14 PRO QD . . 6.360 4.675 4.654 4.692 . 0 0 "[ . 1 . 2]" 1
19 1 1 THR MG 1 14 PRO QG . . 6.490 3.500 3.431 3.578 . 0 0 "[ . 1 . 2]" 1
20 1 2 TRP H 1 2 TRP HD1 . . 4.480 4.079 3.660 4.327 . 0 0 "[ . 1 . 2]" 1
21 1 2 TRP QB 1 3 LEU H . . 5.170 2.999 2.346 3.527 . 0 0 "[ . 1 . 2]" 1
22 1 2 TRP QB 1 11 ALA HA . . 6.380 3.780 3.587 3.955 . 0 0 "[ . 1 . 2]" 1
23 1 2 TRP HD1 1 11 ALA MB . . 4.950 3.644 3.399 3.832 . 0 0 "[ . 1 . 2]" 1
24 1 2 TRP HE1 1 11 ALA MB . . 6.530 2.552 2.367 3.004 . 0 0 "[ . 1 . 2]" 1
25 1 2 TRP HE3 1 9 ORN HB2 . . 4.040 3.113 1.923 4.168 0.128 12 0 "[ . 1 . 2]" 1
26 1 2 TRP HE3 1 9 ORN HB3 . . 4.040 3.360 2.353 4.036 . 0 0 "[ . 1 . 2]" 1
27 1 2 TRP HE3 1 9 ORN HG2 . . 4.200 3.284 1.993 4.299 0.099 17 0 "[ . 1 . 2]" 1
28 1 2 TRP HE3 1 9 ORN HG3 . . 4.200 2.657 1.997 3.136 . 0 0 "[ . 1 . 2]" 1
29 1 2 TRP HE3 1 11 ALA HA . . 3.670 3.693 3.528 3.750 0.080 9 0 "[ . 1 . 2]" 1
30 1 2 TRP HE3 1 11 ALA MB . . 5.910 4.146 3.917 4.297 . 0 0 "[ . 1 . 2]" 1
31 1 2 TRP HZ2 1 11 ALA MB . . 6.060 2.470 2.329 2.961 . 0 0 "[ . 1 . 2]" 1
32 1 2 TRP HZ3 1 9 ORN HB2 . . 4.350 3.649 3.019 4.391 0.041 12 0 "[ . 1 . 2]" 1
33 1 2 TRP HZ3 1 9 ORN HB3 . . 4.350 3.441 2.012 4.496 0.146 16 0 "[ . 1 . 2]" 1
34 1 2 TRP HZ3 1 9 ORN HG2 . . 4.320 3.239 2.877 3.888 . 0 0 "[ . 1 . 2]" 1
35 1 2 TRP HZ3 1 9 ORN HG3 . . 4.320 3.018 1.931 4.332 0.012 15 0 "[ . 1 . 2]" 1
36 1 2 TRP HZ3 1 11 ALA MB . . 5.100 3.911 3.658 4.070 . 0 0 "[ . 1 . 2]" 1
37 1 3 LEU H 1 3 LEU MD1 . . 5.880 3.335 1.937 4.225 . 0 0 "[ . 1 . 2]" 1
38 1 3 LEU H 1 3 LEU HG . . 3.920 3.582 2.293 3.932 0.012 19 0 "[ . 1 . 2]" 1
39 1 3 LEU H 1 11 ALA HA . . 3.360 3.348 3.208 3.416 0.056 12 0 "[ . 1 . 2]" 1
40 1 3 LEU QB 1 8 TRP HH2 . . 6.350 4.530 3.644 5.561 . 0 0 "[ . 1 . 2]" 1
41 1 3 LEU QB 1 8 TRP HZ3 . . 4.800 3.075 1.953 4.053 . 0 0 "[ . 1 . 2]" 1
42 1 3 LEU QD 1 8 TRP HH2 . . 6.760 3.982 2.566 5.028 . 0 0 "[ . 1 . 2]" 1
43 1 3 LEU QD 1 8 TRP HZ3 . . 7.540 3.029 1.862 4.288 . 0 0 "[ . 1 . 2]" 1
44 1 5 ORN HB2 1 8 TRP HE3 . . 3.830 3.450 2.560 3.846 0.016 7 0 "[ . 1 . 2]" 1
45 1 5 ORN HB3 1 8 TRP HE3 . . 3.830 3.075 2.425 3.473 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG H 1 7 ARG HB2 . . 2.960 2.099 2.094 2.103 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG H 1 7 ARG HB3 . . 3.450 3.214 3.210 3.270 . 0 0 "[ . 1 . 2]" 1
48 1 7 ARG H 1 7 ARG HG2 . . 4.260 4.247 4.231 4.304 0.044 19 0 "[ . 1 . 2]" 1
49 1 7 ARG H 1 7 ARG HG3 . . 3.730 3.683 3.544 3.697 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG H 1 8 TRP H . . 3.420 2.674 2.661 2.685 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG HA 1 7 ARG HB2 . . 3.000 2.898 2.895 2.925 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG HA 1 7 ARG HB3 . . 3.000 2.887 2.856 2.890 . 0 0 "[ . 1 . 2]" 1
53 1 7 ARG HA 1 7 ARG HG2 . . 3.890 2.202 2.178 2.349 . 0 0 "[ . 1 . 2]" 1
54 1 7 ARG HA 1 7 ARG HG3 . . 3.500 2.735 2.570 2.765 . 0 0 "[ . 1 . 2]" 1
55 1 7 ARG HA 1 8 TRP H . . 3.000 3.186 3.176 3.195 0.195 4 0 "[ . 1 . 2]" 1
56 1 7 ARG HB2 1 8 TRP H . . 4.070 4.076 4.053 4.093 0.023 9 0 "[ . 1 . 2]" 1
57 1 7 ARG HB3 1 8 TRP H . . 4.040 4.061 4.047 4.108 0.068 19 0 "[ . 1 . 2]" 1
58 1 7 ARG HG2 1 8 TRP H . . 5.250 5.130 5.116 5.242 . 0 0 "[ . 1 . 2]" 1
59 1 7 ARG HG3 1 8 TRP H . . 5.440 5.427 5.278 5.449 0.009 2 0 "[ . 1 . 2]" 1
60 1 8 TRP H 1 8 TRP HB2 . . 2.830 2.686 2.479 2.841 0.011 11 0 "[ . 1 . 2]" 1
61 1 8 TRP H 1 8 TRP HB3 . . 2.900 2.725 2.638 2.877 . 0 0 "[ . 1 . 2]" 1
62 1 8 TRP H 1 8 TRP HD1 . . 5.040 4.975 4.783 5.140 0.100 8 0 "[ . 1 . 2]" 1
63 1 8 TRP HB2 1 8 TRP HD1 . . 2.800 2.913 2.869 3.034 0.234 15 0 "[ . 1 . 2]" 1
64 1 8 TRP HB3 1 8 TRP HE3 . . 2.900 2.355 2.329 2.375 . 0 0 "[ . 1 . 2]" 1
65 1 11 ALA HA 1 12 LYS H . . 2.460 2.331 2.189 2.441 . 0 0 "[ . 1 . 2]" 1
66 1 11 ALA MB 1 13 DPR HD2 . . 6.530 3.015 2.843 3.145 . 0 0 "[ . 1 . 2]" 1
67 1 11 ALA MB 1 13 DPR HD3 . . 6.530 4.223 4.033 4.379 . 0 0 "[ . 1 . 2]" 1
68 1 12 LYS H 1 12 LYS HB2 . . 3.420 3.159 3.020 3.608 0.188 20 0 "[ . 1 . 2]" 1
69 1 12 LYS H 1 12 LYS HB3 . . 3.420 3.356 3.121 3.557 0.137 20 0 "[ . 1 . 2]" 1
70 1 12 LYS HA 1 12 LYS HG2 . . 4.070 2.788 2.020 3.670 . 0 0 "[ . 1 . 2]" 1
71 1 12 LYS HA 1 12 LYS QG . . 3.700 2.181 1.977 3.221 . 0 0 "[ . 1 . 2]" 1
72 1 12 LYS HA 1 12 LYS HG3 . . 4.070 2.773 2.000 3.601 . 0 0 "[ . 1 . 2]" 1
73 1 12 LYS HA 1 13 DPR HD2 . . 2.930 2.453 2.388 2.552 . 0 0 "[ . 1 . 2]" 1
74 1 12 LYS HA 1 13 DPR HD3 . . 2.930 2.098 2.072 2.159 . 0 0 "[ . 1 . 2]" 1
75 1 13 DPR HA 1 14 PRO HD2 . . 2.900 2.145 2.117 2.218 . 0 0 "[ . 1 . 2]" 1
76 1 13 DPR HA 1 14 PRO QD . . 2.510 1.833 1.822 1.843 . 0 0 "[ . 1 . 2]" 1
77 1 13 DPR HA 1 14 PRO HD3 . . 2.900 1.992 1.944 2.000 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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