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 |
|
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596089 |
2n0c   |
25520 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0c
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 73
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 13.102
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0168
_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 2 ASN 0.000 0.000 . 0 "[ . 1 . ]"
1 3 HIS 0.029 0.021 2 0 "[ . 1 . ]"
1 4 TRP 0.422 0.043 2 0 "[ . 1 . ]"
1 5 ALA 0.433 0.043 2 0 "[ . 1 . ]"
1 6 VAL 0.134 0.032 2 0 "[ . 1 . ]"
1 7 GLY 0.026 0.021 3 0 "[ . 1 . ]"
1 8 HIS 0.196 0.085 13 0 "[ . 1 . ]"
1 9 LEU 0.019 0.019 17 0 "[ . 1 . ]"
1 10 MET 0.019 0.019 17 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 2 ASN QB 1 3 HIS H . . 4.980 3.065 1.994 3.913 . 0 0 "[ . 1 . ]" 1
2 1 3 HIS H 1 4 TRP H . . 4.110 3.154 2.367 3.959 . 0 0 "[ . 1 . ]" 1
3 1 3 HIS HA 1 4 TRP H . . 2.950 2.690 2.246 2.971 0.021 2 0 "[ . 1 . ]" 1
4 1 3 HIS HB2 1 4 TRP H . . 4.660 4.444 4.171 4.618 . 0 0 "[ . 1 . ]" 1
5 1 3 HIS HB3 1 4 TRP H . . 4.660 4.358 4.095 4.663 0.003 5 0 "[ . 1 . ]" 1
6 1 4 TRP H 1 4 TRP HB2 . . 3.560 2.116 2.050 2.145 . 0 0 "[ . 1 . ]" 1
7 1 4 TRP H 1 4 TRP QB . . 3.050 2.096 2.030 2.127 . 0 0 "[ . 1 . ]" 1
8 1 4 TRP H 1 4 TRP HB3 . . 3.560 3.409 3.249 3.502 . 0 0 "[ . 1 . ]" 1
9 1 4 TRP H 1 4 TRP HD1 . . 4.320 3.909 3.593 4.324 0.004 10 0 "[ . 1 . ]" 1
10 1 4 TRP H 1 4 TRP HE3 . . 4.950 4.944 4.882 4.977 0.027 8 0 "[ . 1 . ]" 1
11 1 4 TRP H 1 5 ALA H . . 3.470 3.027 2.746 3.199 . 0 0 "[ . 1 . ]" 1
12 1 4 TRP HA 1 4 TRP HD1 . . 4.460 4.333 4.279 4.394 . 0 0 "[ . 1 . ]" 1
13 1 4 TRP HA 1 4 TRP HE3 . . 3.890 2.303 2.190 2.374 . 0 0 "[ . 1 . ]" 1
14 1 4 TRP HA 1 5 ALA HA . . 4.700 4.583 4.570 4.604 . 0 0 "[ . 1 . ]" 1
15 1 4 TRP HA 1 5 ALA MB . . 4.670 4.652 4.541 4.713 0.043 2 0 "[ . 1 . ]" 1
16 1 4 TRP QB 1 4 TRP HD1 . . 3.280 2.510 2.506 2.520 . 0 0 "[ . 1 . ]" 1
17 1 4 TRP QB 1 4 TRP HE3 . . 3.580 3.043 2.976 3.163 . 0 0 "[ . 1 . ]" 1
18 1 4 TRP QB 1 5 ALA H . . 3.490 2.139 2.103 2.175 . 0 0 "[ . 1 . ]" 1
19 1 4 TRP HB2 1 4 TRP HD1 . . 3.770 2.570 2.560 2.592 . 0 0 "[ . 1 . ]" 1
20 1 4 TRP HB2 1 5 ALA H . . 3.990 2.558 2.408 2.844 . 0 0 "[ . 1 . ]" 1
21 1 4 TRP HB3 1 4 TRP HD1 . . 3.770 3.526 3.435 3.578 . 0 0 "[ . 1 . ]" 1
22 1 4 TRP HB3 1 5 ALA H . . 3.990 2.315 2.198 2.381 . 0 0 "[ . 1 . ]" 1
23 1 4 TRP HD1 1 5 ALA H . . 5.380 5.071 4.953 5.303 . 0 0 "[ . 1 . ]" 1
24 1 4 TRP HE3 1 5 ALA H . . 4.750 4.630 4.379 4.755 0.005 2 0 "[ . 1 . ]" 1
25 1 4 TRP HE3 1 5 ALA HA . . 5.040 4.834 4.334 5.066 0.026 2 0 "[ . 1 . ]" 1
26 1 5 ALA H 1 5 ALA MB . . 3.300 2.464 2.392 2.585 . 0 0 "[ . 1 . ]" 1
27 1 5 ALA H 1 6 VAL H . . 4.100 3.984 3.585 4.132 0.032 2 0 "[ . 1 . ]" 1
28 1 5 ALA HA 1 6 VAL H . . 2.820 2.203 2.121 2.340 . 0 0 "[ . 1 . ]" 1
29 1 5 ALA HA 1 6 VAL HA . . 4.600 4.384 4.357 4.419 . 0 0 "[ . 1 . ]" 1
30 1 5 ALA HA 1 6 VAL HB . . 5.070 4.817 4.619 4.979 . 0 0 "[ . 1 . ]" 1
31 1 5 ALA HA 1 6 VAL QG . . 5.440 3.847 3.690 3.950 . 0 0 "[ . 1 . ]" 1
32 1 5 ALA HA 1 8 HIS HE1 . . 5.070 3.608 2.412 4.928 . 0 0 "[ . 1 . ]" 1
33 1 5 ALA MB 1 6 VAL H . . 3.860 3.538 3.341 3.676 . 0 0 "[ . 1 . ]" 1
34 1 5 ALA MB 1 6 VAL HA . . 5.240 4.155 4.085 4.207 . 0 0 "[ . 1 . ]" 1
35 1 5 ALA MB 1 6 VAL HB . . 5.400 5.224 4.788 5.411 0.011 11 0 "[ . 1 . ]" 1
36 1 5 ALA MB 1 6 VAL MG1 . . 5.380 5.053 4.626 5.338 . 0 0 "[ . 1 . ]" 1
37 1 5 ALA MB 1 6 VAL QG . . 4.530 4.040 3.615 4.501 . 0 0 "[ . 1 . ]" 1
38 1 5 ALA MB 1 6 VAL MG2 . . 5.380 4.505 3.678 5.392 0.012 2 0 "[ . 1 . ]" 1
39 1 5 ALA MB 1 8 HIS HE1 . . 5.260 3.072 2.175 4.733 . 0 0 "[ . 1 . ]" 1
40 1 6 VAL H 1 6 VAL HB . . 3.340 3.018 2.880 3.327 . 0 0 "[ . 1 . ]" 1
41 1 6 VAL H 1 6 VAL MG1 . . 4.140 3.100 1.974 3.970 . 0 0 "[ . 1 . ]" 1
42 1 6 VAL H 1 6 VAL QG . . 3.400 2.565 1.969 2.984 . 0 0 "[ . 1 . ]" 1
43 1 6 VAL H 1 6 VAL MG2 . . 4.140 3.469 3.028 4.018 . 0 0 "[ . 1 . ]" 1
44 1 6 VAL H 1 7 GLY H . . 4.530 4.366 4.227 4.551 0.021 3 0 "[ . 1 . ]" 1
45 1 6 VAL HA 1 6 VAL MG1 . . 3.730 2.744 2.316 3.220 . 0 0 "[ . 1 . ]" 1
46 1 6 VAL HA 1 6 VAL MG2 . . 3.730 2.319 2.266 2.370 . 0 0 "[ . 1 . ]" 1
47 1 6 VAL HA 1 7 GLY H . . 2.800 2.176 2.133 2.242 . 0 0 "[ . 1 . ]" 1
48 1 6 VAL HB 1 7 GLY H . . 4.250 4.102 3.999 4.190 . 0 0 "[ . 1 . ]" 1
49 1 6 VAL QG 1 7 GLY H . . 3.810 2.374 2.121 2.606 . 0 0 "[ . 1 . ]" 1
50 1 6 VAL MG1 1 7 GLY H . . 4.350 3.090 2.419 3.847 . 0 0 "[ . 1 . ]" 1
51 1 6 VAL MG2 1 7 GLY H . . 4.350 3.163 2.135 4.031 . 0 0 "[ . 1 . ]" 1
52 1 7 GLY H 1 8 HIS H . . 3.630 2.621 1.984 3.559 . 0 0 "[ . 1 . ]" 1
53 1 7 GLY H 1 8 HIS HA . . 5.500 5.055 4.743 5.339 . 0 0 "[ . 1 . ]" 1
54 1 7 GLY QA 1 8 HIS H . . 3.290 2.549 2.132 2.860 . 0 0 "[ . 1 . ]" 1
55 1 8 HIS H 1 8 HIS HB2 . . 3.850 2.462 2.297 2.711 . 0 0 "[ . 1 . ]" 1
56 1 8 HIS H 1 8 HIS QB . . 3.380 2.427 2.272 2.658 . 0 0 "[ . 1 . ]" 1
57 1 8 HIS H 1 8 HIS HB3 . . 3.850 3.689 3.589 3.823 . 0 0 "[ . 1 . ]" 1
58 1 8 HIS H 1 8 HIS HD2 . . 5.140 4.388 2.998 5.225 0.085 13 0 "[ . 1 . ]" 1
59 1 8 HIS H 1 9 LEU H . . 3.360 2.905 2.615 3.340 . 0 0 "[ . 1 . ]" 1
60 1 8 HIS HA 1 8 HIS HE1 . . 5.500 5.142 4.677 5.490 . 0 0 "[ . 1 . ]" 1
61 1 8 HIS HA 1 9 LEU H . . 3.070 2.847 2.575 2.999 . 0 0 "[ . 1 . ]" 1
62 1 8 HIS QB 1 9 LEU H . . 4.130 3.844 3.756 3.928 . 0 0 "[ . 1 . ]" 1
63 1 8 HIS HB2 1 9 LEU H . . 4.800 4.226 4.092 4.450 . 0 0 "[ . 1 . ]" 1
64 1 8 HIS HB3 1 9 LEU H . . 4.800 4.426 4.363 4.517 . 0 0 "[ . 1 . ]" 1
65 1 9 LEU H 1 9 LEU HB2 . . 3.900 2.745 2.191 3.865 . 0 0 "[ . 1 . ]" 1
66 1 9 LEU H 1 9 LEU QB . . 3.340 2.478 2.140 3.233 . 0 0 "[ . 1 . ]" 1
67 1 9 LEU H 1 9 LEU HB3 . . 3.900 3.205 2.529 3.668 . 0 0 "[ . 1 . ]" 1
68 1 9 LEU H 1 9 LEU MD1 . . 5.500 3.936 2.506 4.501 . 0 0 "[ . 1 . ]" 1
69 1 9 LEU H 1 9 LEU MD2 . . 5.500 3.662 1.875 4.748 . 0 0 "[ . 1 . ]" 1
70 1 9 LEU HA 1 10 MET H . . 3.530 2.409 2.126 3.549 0.019 17 0 "[ . 1 . ]" 1
71 1 9 LEU QB 1 10 MET H . . 4.140 3.405 2.272 4.022 . 0 0 "[ . 1 . ]" 1
72 1 9 LEU MD1 1 10 MET H . . 5.500 4.047 2.624 5.389 . 0 0 "[ . 1 . ]" 1
73 1 9 LEU MD2 1 10 MET H . . 5.500 4.037 1.866 5.244 . 0 0 "[ . 1 . ]" 1
stop_
save_
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