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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395155 |
1rpv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rpv
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 69
_Distance_constraint_stats_list.Viol_count 156
_Distance_constraint_stats_list.Viol_total 83.474
_Distance_constraint_stats_list.Viol_max 0.199
_Distance_constraint_stats_list.Viol_rms 0.0121
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0268
_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 THR 0.282 0.042 4 0 "[ . 1 . 2]"
1 3 ARG 0.105 0.021 4 0 "[ . 1 . 2]"
1 4 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 0.569 0.199 8 0 "[ . 1 . 2]"
1 6 ARG 0.155 0.060 16 0 "[ . 1 . 2]"
1 7 ARG 1.014 0.075 13 0 "[ . 1 . 2]"
1 8 ASN 1.519 0.199 8 0 "[ . 1 . 2]"
1 9 ARG 0.326 0.060 16 0 "[ . 1 . 2]"
1 10 ALA 0.477 0.087 5 0 "[ . 1 . 2]"
1 11 ARG 0.429 0.092 5 0 "[ . 1 . 2]"
1 12 ARG 0.684 0.058 12 0 "[ . 1 . 2]"
1 13 TRP 1.407 0.087 5 0 "[ . 1 . 2]"
1 14 ARG 0.620 0.092 5 0 "[ . 1 . 2]"
1 15 ALA 0.178 0.038 10 0 "[ . 1 . 2]"
1 16 ARG 0.141 0.053 18 0 "[ . 1 . 2]"
1 17 GLN 0.166 0.040 11 0 "[ . 1 . 2]"
1 18 ARG 0.047 0.026 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 2 THR H 1 3 ARG H 0.000 . 3.500 2.643 2.267 2.919 . 0 0 "[ . 1 . 2]" 1
2 1 2 THR H 1 4 GLN H 0.000 . 5.000 4.207 3.728 4.760 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR HA 1 3 ARG H 0.000 . 3.500 3.471 3.331 3.513 0.013 15 0 "[ . 1 . 2]" 1
4 1 2 THR HA 1 4 GLN H 0.000 . 5.000 4.049 3.406 4.696 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR HA 1 5 ALA H 0.000 . 3.500 3.336 2.962 3.542 0.042 4 0 "[ . 1 . 2]" 1
6 1 2 THR HA 1 5 ALA MB 0.000 . 4.700 2.246 2.004 2.912 . 0 0 "[ . 1 . 2]" 1
7 1 2 THR HB 1 3 ARG H 0.000 . 3.500 2.932 2.466 3.521 0.021 4 0 "[ . 1 . 2]" 1
8 1 3 ARG H 1 4 GLN H 0.000 . 3.500 2.641 2.350 2.963 . 0 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 5 ALA H 0.000 . 5.000 3.975 3.578 4.890 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLN H 1 5 ALA H 0.000 . 3.500 2.315 1.657 2.890 . 0 0 "[ . 1 . 2]" 1
11 1 5 ALA HA 1 7 ARG H 0.000 . 5.000 3.738 3.252 4.318 . 0 0 "[ . 1 . 2]" 1
12 1 5 ALA HA 1 8 ASN H 0.000 . 3.500 3.337 3.046 3.699 0.199 8 0 "[ . 1 . 2]" 1
13 1 5 ALA HA 1 8 ASN QB 0.000 . 4.500 3.044 2.218 3.838 . 0 0 "[ . 1 . 2]" 1
14 1 5 ALA HA 1 8 ASN QD 0.000 . 6.000 4.379 1.949 5.266 . 0 0 "[ . 1 . 2]" 1
15 1 5 ALA HA 1 9 ARG H 0.000 . 5.000 4.465 3.902 5.045 0.045 8 0 "[ . 1 . 2]" 1
16 1 6 ARG H 1 7 ARG H 0.000 . 3.500 2.546 2.207 2.845 . 0 0 "[ . 1 . 2]" 1
17 1 6 ARG HA 1 7 ARG H 0.000 . 3.500 3.453 3.298 3.511 0.011 3 0 "[ . 1 . 2]" 1
18 1 6 ARG HA 1 8 ASN H 0.000 . 5.000 4.239 4.011 4.524 . 0 0 "[ . 1 . 2]" 1
19 1 6 ARG HA 1 9 ARG H 0.000 . 3.500 3.328 3.107 3.560 0.060 16 0 "[ . 1 . 2]" 1
20 1 6 ARG HA 1 10 ALA H 0.000 . 5.000 4.339 3.666 5.024 0.024 8 0 "[ . 1 . 2]" 1
21 1 7 ARG H 1 8 ASN H 0.000 . 3.500 2.323 2.116 2.395 . 0 0 "[ . 1 . 2]" 1
22 1 7 ARG H 1 8 ASN HA 0.000 . 5.000 5.038 4.858 5.075 0.075 13 0 "[ . 1 . 2]" 1
23 1 7 ARG HA 1 8 ASN H 0.000 . 3.500 3.484 3.455 3.549 0.049 8 0 "[ . 1 . 2]" 1
24 1 7 ARG HA 1 10 ALA MB 0.000 . 4.700 2.658 2.166 3.205 . 0 0 "[ . 1 . 2]" 1
25 1 8 ASN H 1 9 ARG H 0.000 . 3.500 2.484 2.353 2.813 . 0 0 "[ . 1 . 2]" 1
26 1 8 ASN H 1 10 ALA H 0.000 . 5.000 3.933 3.711 4.358 . 0 0 "[ . 1 . 2]" 1
27 1 8 ASN HA 1 9 ARG H 0.000 . 3.500 3.462 3.350 3.542 0.042 16 0 "[ . 1 . 2]" 1
28 1 8 ASN HA 1 10 ALA H 0.000 . 5.000 4.120 3.878 4.564 . 0 0 "[ . 1 . 2]" 1
29 1 8 ASN HA 1 11 ARG H 0.000 . 3.500 3.322 2.993 3.571 0.071 5 0 "[ . 1 . 2]" 1
30 1 8 ASN HA 1 11 ARG QB 0.000 . 4.500 2.563 1.994 4.006 . 0 0 "[ . 1 . 2]" 1
31 1 8 ASN HA 1 12 ARG H 0.000 . 5.000 4.354 4.022 4.955 . 0 0 "[ . 1 . 2]" 1
32 1 9 ARG H 1 10 ALA H 0.000 . 3.500 2.483 2.232 2.677 . 0 0 "[ . 1 . 2]" 1
33 1 9 ARG HA 1 10 ALA H 0.000 . 3.500 3.471 3.389 3.513 0.013 9 0 "[ . 1 . 2]" 1
34 1 9 ARG HA 1 12 ARG H 0.000 . 3.500 3.281 2.965 3.552 0.052 2 0 "[ . 1 . 2]" 1
35 1 10 ALA H 1 11 ARG H 0.000 . 3.500 2.446 2.268 2.677 . 0 0 "[ . 1 . 2]" 1
36 1 10 ALA HA 1 11 ARG H 0.000 . 3.500 3.446 3.031 3.509 0.009 2 0 "[ . 1 . 2]" 1
37 1 10 ALA HA 1 12 ARG H 0.000 . 5.000 3.999 3.647 4.371 . 0 0 "[ . 1 . 2]" 1
38 1 10 ALA HA 1 13 TRP H 0.000 . 3.500 3.360 3.070 3.587 0.087 5 0 "[ . 1 . 2]" 1
39 1 10 ALA HA 1 13 TRP QB 0.000 . 4.500 3.240 2.251 4.051 . 0 0 "[ . 1 . 2]" 1
40 1 10 ALA HA 1 13 TRP HE3 0.000 . 5.000 4.396 2.964 5.060 0.060 5 0 "[ . 1 . 2]" 1
41 1 10 ALA HA 1 14 ARG H 0.000 . 5.000 4.205 3.882 4.850 . 0 0 "[ . 1 . 2]" 1
42 1 11 ARG H 1 12 ARG H 0.000 . 3.500 2.388 1.497 2.590 . 0 0 "[ . 1 . 2]" 1
43 1 11 ARG HA 1 14 ARG H 0.000 . 3.500 3.405 3.112 3.592 0.092 5 0 "[ . 1 . 2]" 1
44 1 12 ARG H 1 13 TRP H 0.000 . 3.500 2.480 2.061 2.688 . 0 0 "[ . 1 . 2]" 1
45 1 12 ARG HA 1 13 TRP H 0.000 . 3.500 3.517 3.436 3.558 0.058 12 0 "[ . 1 . 2]" 1
46 1 12 ARG HA 1 14 ARG H 0.000 . 5.000 4.204 3.977 4.526 . 0 0 "[ . 1 . 2]" 1
47 1 12 ARG HA 1 15 ALA H 0.000 . 3.500 3.372 3.091 3.538 0.038 10 0 "[ . 1 . 2]" 1
48 1 12 ARG HA 1 15 ALA MB 0.000 . 4.700 2.576 2.159 2.870 . 0 0 "[ . 1 . 2]" 1
49 1 13 TRP H 1 13 TRP HD1 0.000 . 5.000 4.053 1.949 5.052 0.052 7 0 "[ . 1 . 2]" 1
50 1 13 TRP H 1 15 ALA H 0.000 . 5.000 3.952 3.697 4.236 . 0 0 "[ . 1 . 2]" 1
51 1 13 TRP HA 1 14 ARG H 0.000 . 3.500 3.474 3.388 3.527 0.027 16 0 "[ . 1 . 2]" 1
52 1 13 TRP HA 1 15 ALA H 0.000 . 5.000 4.172 3.725 4.511 . 0 0 "[ . 1 . 2]" 1
53 1 13 TRP HA 1 16 ARG H 0.000 . 3.500 3.328 3.071 3.553 0.053 18 0 "[ . 1 . 2]" 1
54 1 13 TRP HA 1 16 ARG QB 0.000 . 6.000 2.576 1.978 4.303 . 0 0 "[ . 1 . 2]" 1
55 1 13 TRP HE3 1 14 ARG H 0.000 . 5.000 3.361 2.782 4.999 . 0 0 "[ . 1 . 2]" 1
56 1 13 TRP HE3 1 14 ARG HA 0.000 . 5.000 3.166 2.190 5.041 0.041 11 0 "[ . 1 . 2]" 1
57 1 13 TRP HE3 1 14 ARG QB 0.000 . 6.000 3.723 2.731 5.296 . 0 0 "[ . 1 . 2]" 1
58 1 13 TRP HE3 1 14 ARG QG 0.000 . 6.000 3.797 2.061 5.396 . 0 0 "[ . 1 . 2]" 1
59 1 14 ARG H 1 15 ALA H 0.000 . 3.500 2.439 2.155 2.734 . 0 0 "[ . 1 . 2]" 1
60 1 14 ARG H 1 16 ARG H 0.000 . 5.000 3.840 3.522 4.542 . 0 0 "[ . 1 . 2]" 1
61 1 14 ARG HA 1 15 ALA H 0.000 . 3.500 3.476 3.322 3.521 0.021 14 0 "[ . 1 . 2]" 1
62 1 14 ARG HA 1 16 ARG H 0.000 . 5.000 4.129 3.713 4.787 . 0 0 "[ . 1 . 2]" 1
63 1 14 ARG HA 1 17 GLN H 0.000 . 3.500 3.236 2.924 3.540 0.040 11 0 "[ . 1 . 2]" 1
64 1 14 ARG HA 1 17 GLN QB 0.000 . 4.500 2.950 2.075 4.100 . 0 0 "[ . 1 . 2]" 1
65 1 15 ALA H 1 16 ARG H 0.000 . 3.500 2.426 1.957 2.732 . 0 0 "[ . 1 . 2]" 1
66 1 16 ARG H 1 17 GLN H 0.000 . 3.500 2.323 2.022 2.646 . 0 0 "[ . 1 . 2]" 1
67 1 16 ARG HA 1 17 GLN H 0.000 . 3.500 3.408 3.192 3.507 0.007 7 0 "[ . 1 . 2]" 1
68 1 17 GLN H 1 18 ARG H 0.000 . 3.500 2.733 2.253 3.502 0.002 13 0 "[ . 1 . 2]" 1
69 1 17 GLN HA 1 18 ARG H 0.000 . 3.500 3.120 2.290 3.526 0.026 4 0 "[ . 1 . 2]" 1
stop_
save_
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