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 |
|
|
621695 |
5x6t   |
36062 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5x6t
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 56
_Distance_constraint_stats_list.Viol_count 134
_Distance_constraint_stats_list.Viol_total 605.789
_Distance_constraint_stats_list.Viol_max 0.608
_Distance_constraint_stats_list.Viol_rms 0.0875
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0270
_Distance_constraint_stats_list.Viol_average_violations_only 0.2260
_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 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 7.232 0.444 18 0 "[ . 1 . 2]"
1 6 ALA 0.095 0.048 7 0 "[ . 1 . 2]"
1 9 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 2.711 0.444 18 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LEU 10.686 0.480 14 0 "[ . 1 . 2]"
1 13 GLY 0.741 0.149 1 0 "[ . 1 . 2]"
1 27 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 0.095 0.048 7 0 "[ . 1 . 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 CYS 5.529 0.480 14 0 "[ . 1 . 2]"
1 33 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ILE 0.181 0.081 12 0 "[ . 1 . 2]"
1 36 GLN 0.445 0.081 12 0 "[ . 1 . 2]"
1 37 GLU 5.595 0.608 14 3 "[ . 1 +.- *]"
1 42 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 VAL 6.010 0.419 6 0 "[ . 1 . 2]"
1 47 CYS 6.235 0.419 6 0 "[ . 1 . 2]"
1 48 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 LYS 0.063 0.052 4 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 4 THR MG 1 5 CYS H . . 3.460 2.558 2.307 2.826 . 0 0 "[ . 1 . 2]" 1
2 1 4 THR MG 1 12 LEU H . . 4.360 3.832 3.615 4.057 . 0 0 "[ . 1 . 2]" 1
3 1 5 CYS H 1 5 CYS HB2 . . 3.050 2.364 2.283 2.494 . 0 0 "[ . 1 . 2]" 1
4 1 5 CYS H 1 5 CYS HB3 . . 2.490 2.716 2.562 2.856 0.366 1 0 "[ . 1 . 2]" 1
5 1 5 CYS H 1 6 ALA H . . 5.890 4.632 4.598 4.644 . 0 0 "[ . 1 . 2]" 1
6 1 5 CYS H 1 9 GLN HA . . 4.260 3.482 3.195 3.807 . 0 0 "[ . 1 . 2]" 1
7 1 5 CYS H 1 10 GLU H . . 3.580 2.589 2.118 2.974 . 0 0 "[ . 1 . 2]" 1
8 1 5 CYS H 1 10 GLU HA . . 5.110 4.449 4.212 4.666 . 0 0 "[ . 1 . 2]" 1
9 1 5 CYS H 1 10 GLU HB2 . . 4.100 4.131 3.659 4.544 0.444 18 0 "[ . 1 . 2]" 1
10 1 5 CYS H 1 11 SER HA . . 5.520 4.354 4.180 4.532 . 0 0 "[ . 1 . 2]" 1
11 1 5 CYS H 1 12 LEU MD2 . . 3.650 2.045 1.907 2.218 . 0 0 "[ . 1 . 2]" 1
12 1 5 CYS HA 1 30 CYS H . . 3.740 3.523 3.220 3.741 0.001 17 0 "[ . 1 . 2]" 1
13 1 6 ALA MB 1 28 LEU H . . 3.380 3.042 2.542 3.428 0.048 7 0 "[ . 1 . 2]" 1
14 1 11 SER HB2 1 12 LEU H . . 4.700 3.744 2.925 4.201 . 0 0 "[ . 1 . 2]" 1
15 1 12 LEU H 1 12 LEU HB2 . . 3.000 2.291 2.243 2.368 . 0 0 "[ . 1 . 2]" 1
16 1 12 LEU H 1 12 LEU HB3 . . 3.340 3.561 3.513 3.603 0.263 11 0 "[ . 1 . 2]" 1
17 1 12 LEU H 1 12 LEU MD2 . . 3.130 2.324 2.152 2.572 . 0 0 "[ . 1 . 2]" 1
18 1 12 LEU H 1 13 GLY H . . 3.200 2.586 2.180 2.959 . 0 0 "[ . 1 . 2]" 1
19 1 12 LEU HA 1 13 GLY H . . 3.400 3.174 2.901 3.549 0.149 1 0 "[ . 1 . 2]" 1
20 1 12 LEU HB2 1 13 GLY H . . 4.530 3.624 2.658 4.154 . 0 0 "[ . 1 . 2]" 1
21 1 12 LEU HB3 1 13 GLY H . . 4.550 4.056 3.322 4.343 . 0 0 "[ . 1 . 2]" 1
22 1 12 LEU MD1 1 30 CYS H . . 3.210 3.486 3.194 3.690 0.480 14 0 "[ . 1 . 2]" 1
23 1 27 HIS HA 1 28 LEU H . . 2.530 2.399 2.338 2.502 . 0 0 "[ . 1 . 2]" 1
24 1 27 HIS HB2 1 28 LEU H . . 4.000 3.635 3.472 3.749 . 0 0 "[ . 1 . 2]" 1
25 1 27 HIS HB3 1 28 LEU H . . 3.250 2.454 2.217 2.595 . 0 0 "[ . 1 . 2]" 1
26 1 28 LEU H 1 28 LEU HB2 . . 3.030 2.295 2.162 2.427 . 0 0 "[ . 1 . 2]" 1
27 1 28 LEU H 1 28 LEU MD1 . . 4.400 3.841 3.651 3.990 . 0 0 "[ . 1 . 2]" 1
28 1 28 LEU H 1 28 LEU MD2 . . 4.160 3.608 3.173 3.969 . 0 0 "[ . 1 . 2]" 1
29 1 28 LEU H 1 28 LEU HG . . 3.340 2.740 2.452 3.057 . 0 0 "[ . 1 . 2]" 1
30 1 28 LEU H 1 29 VAL MG2 . . 4.340 4.169 4.092 4.290 . 0 0 "[ . 1 . 2]" 1
31 1 29 VAL HA 1 30 CYS H . . 2.430 2.142 2.139 2.148 . 0 0 "[ . 1 . 2]" 1
32 1 29 VAL MG1 1 30 CYS H . . 3.340 3.114 3.006 3.297 . 0 0 "[ . 1 . 2]" 1
33 1 30 CYS H 1 30 CYS HB2 . . 3.640 3.590 3.580 3.596 . 0 0 "[ . 1 . 2]" 1
34 1 30 CYS H 1 30 CYS HB3 . . 3.220 2.467 2.403 2.519 . 0 0 "[ . 1 . 2]" 1
35 1 30 CYS H 1 33 CYS HB2 . . 4.150 3.303 3.174 3.450 . 0 0 "[ . 1 . 2]" 1
36 1 35 ILE H 1 36 GLN H . . 4.320 4.173 3.995 4.401 0.081 12 0 "[ . 1 . 2]" 1
37 1 35 ILE HA 1 36 GLN H . . 2.530 2.164 2.140 2.214 . 0 0 "[ . 1 . 2]" 1
38 1 35 ILE MG 1 36 GLN H . . 3.210 3.032 2.683 3.270 0.060 13 0 "[ . 1 . 2]" 1
39 1 36 GLN H 1 36 GLN HB2 . . 3.240 2.332 2.088 3.048 . 0 0 "[ . 1 . 2]" 1
40 1 36 GLN H 1 36 GLN HB3 . . 3.520 3.485 3.377 3.583 0.063 5 0 "[ . 1 . 2]" 1
41 1 36 GLN H 1 36 GLN QG . . 3.340 2.861 2.000 3.260 . 0 0 "[ . 1 . 2]" 1
42 1 36 GLN HA 1 37 GLU H . . 2.450 2.157 2.140 2.236 . 0 0 "[ . 1 . 2]" 1
43 1 37 GLU H 1 37 GLU HB2 . . 3.240 2.439 2.287 2.630 . 0 0 "[ . 1 . 2]" 1
44 1 37 GLU H 1 37 GLU HG2 . . 3.460 2.745 2.390 3.121 . 0 0 "[ . 1 . 2]" 1
45 1 37 GLU H 1 37 GLU HG3 . . 3.360 3.621 3.138 3.968 0.608 14 3 "[ . 1 +.- *]" 1
46 1 37 GLU H 1 42 TRP HA . . 3.300 2.420 1.956 2.720 . 0 0 "[ . 1 . 2]" 1
47 1 43 ARG HB3 1 47 CYS H . . 4.780 3.975 3.864 4.107 . 0 0 "[ . 1 . 2]" 1
48 1 46 VAL HA 1 49 LYS H . . 4.200 4.003 3.854 4.187 . 0 0 "[ . 1 . 2]" 1
49 1 46 VAL HB 1 47 CYS H . . 3.780 3.089 2.606 3.163 . 0 0 "[ . 1 . 2]" 1
50 1 46 VAL MG1 1 47 CYS H . . 4.460 4.008 3.705 4.137 . 0 0 "[ . 1 . 2]" 1
51 1 46 VAL MG2 1 47 CYS H . . 3.450 3.750 3.563 3.869 0.419 6 0 "[ . 1 . 2]" 1
52 1 47 CYS H 1 47 CYS QB . . 2.340 2.310 2.185 2.386 0.046 12 0 "[ . 1 . 2]" 1
53 1 47 CYS H 1 48 ALA H . . 3.270 2.236 2.044 2.591 . 0 0 "[ . 1 . 2]" 1
54 1 47 CYS HA 1 49 LYS H . . 4.400 4.077 3.801 4.452 0.052 4 0 "[ . 1 . 2]" 1
55 1 48 ALA H 1 49 LYS H . . 3.200 2.528 2.302 2.737 . 0 0 "[ . 1 . 2]" 1
56 1 48 ALA MB 1 49 LYS H . . 3.300 2.924 2.655 3.181 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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