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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371980 |
1d1f   |
5216 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d1f
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 51
_Distance_constraint_stats_list.Viol_count 214
_Distance_constraint_stats_list.Viol_total 772.229
_Distance_constraint_stats_list.Viol_max 0.997
_Distance_constraint_stats_list.Viol_rms 0.0978
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0379
_Distance_constraint_stats_list.Viol_average_violations_only 0.1804
_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 ALA 4.255 0.997 5 5 "[ + * 1 * . * -]"
1 3 ARG 6.494 0.432 20 0 "[ . 1 . 2]"
1 4 HIS 13.582 0.490 5 0 "[ . 1 . 2]"
1 5 TYR 13.708 0.997 5 5 "[ + * 1 * . * -]"
1 6 LYS 2.817 0.153 8 0 "[ . 1 . 2]"
1 7 ASN 0.018 0.018 8 0 "[ . 1 . 2]"
1 8 LEU 7.131 0.452 4 0 "[ . 1 . 2]"
1 9 ILE 8.545 0.290 10 0 "[ . 1 . 2]"
1 10 GLU 4.511 0.290 10 0 "[ . 1 . 2]"
1 11 ARG 2.928 0.452 4 0 "[ . 1 . 2]"
1 12 GLN 5.139 0.304 1 0 "[ . 1 . 2]"
1 13 ARG 5.690 0.304 1 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 ALA HA 1 5 TYR H 0.000 . 4.200 4.240 3.463 5.197 0.997 5 5 "[ + * 1 * . * -]" 1
2 1 2 ALA HA 1 5 TYR QB 0.000 . 5.380 3.709 2.411 4.713 . 0 0 "[ . 1 . 2]" 1
3 1 3 ARG HA 1 4 HIS H 0.000 . 3.200 3.525 3.459 3.632 0.432 20 0 "[ . 1 . 2]" 1
4 1 3 ARG HA 1 6 LYS H 0.000 . 4.600 3.814 3.510 4.204 . 0 0 "[ . 1 . 2]" 1
5 1 3 ARG HA 1 6 LYS QB 0.000 . 5.700 2.902 2.133 3.991 . 0 0 "[ . 1 . 2]" 1
6 1 4 HIS H 1 4 HIS HB2 0.000 . 3.600 2.597 2.272 3.589 . 0 0 "[ . 1 . 2]" 1
7 1 4 HIS H 1 4 HIS HB3 0.000 . 3.600 3.249 2.500 3.654 0.054 1 0 "[ . 1 . 2]" 1
8 1 4 HIS H 1 5 TYR H 0.000 . 3.300 2.807 2.484 3.108 . 0 0 "[ . 1 . 2]" 1
9 1 4 HIS HA 1 5 TYR H 0.000 . 3.000 3.177 2.920 3.292 0.292 14 0 "[ . 1 . 2]" 1
10 1 4 HIS HA 1 7 ASN QB 0.000 . 5.700 4.725 4.056 5.041 . 0 0 "[ . 1 . 2]" 1
11 1 4 HIS QB 1 5 TYR H 0.000 . 3.900 3.358 2.746 3.819 . 0 0 "[ . 1 . 2]" 1
12 1 4 HIS HB2 1 5 TYR H 0.000 . 4.100 3.753 2.826 4.590 0.490 5 0 "[ . 1 . 2]" 1
13 1 4 HIS HB3 1 5 TYR H 0.000 . 4.100 3.991 2.962 4.423 0.323 15 0 "[ . 1 . 2]" 1
14 1 4 HIS HD1 1 5 TYR H 0.000 . 9.100 4.416 1.894 4.988 . 0 0 "[ . 1 . 2]" 1
15 1 5 TYR H 1 5 TYR HB2 0.000 . 3.500 2.506 2.188 2.839 . 0 0 "[ . 1 . 2]" 1
16 1 5 TYR H 1 5 TYR HB3 0.000 . 3.500 3.285 2.646 3.630 0.130 8 0 "[ . 1 . 2]" 1
17 1 5 TYR H 1 6 LYS H 0.000 . 3.200 2.155 1.788 2.541 . 0 0 "[ . 1 . 2]" 1
18 1 5 TYR HA 1 5 TYR HD1 0.000 . 4.600 2.810 2.070 3.580 . 0 0 "[ . 1 . 2]" 1
19 1 5 TYR HA 1 5 TYR HD2 0.000 . 4.600 3.937 3.324 4.580 . 0 0 "[ . 1 . 2]" 1
20 1 5 TYR HA 1 6 LYS H 0.000 . 3.500 3.043 2.961 3.118 . 0 0 "[ . 1 . 2]" 1
21 1 5 TYR HA 1 8 LEU H 0.000 . 4.200 3.771 3.204 4.287 0.087 18 0 "[ . 1 . 2]" 1
22 1 5 TYR QB 1 6 LYS H 0.000 . 3.650 3.483 3.239 3.598 . 0 0 "[ . 1 . 2]" 1
23 1 5 TYR HB2 1 6 LYS H 0.000 . 4.000 3.941 3.604 4.149 0.149 10 0 "[ . 1 . 2]" 1
24 1 5 TYR HB3 1 6 LYS H 0.000 . 4.000 3.925 3.392 4.153 0.153 8 0 "[ . 1 . 2]" 1
25 1 6 LYS H 1 6 LYS HA 0.000 . 2.900 2.942 2.878 2.997 0.097 11 0 "[ . 1 . 2]" 1
26 1 6 LYS HA 1 9 ILE HB 0.000 . 5.100 3.470 2.402 4.067 . 0 0 "[ . 1 . 2]" 1
27 1 7 ASN H 1 8 LEU H 0.000 . 3.300 3.088 2.893 3.318 0.018 8 0 "[ . 1 . 2]" 1
28 1 7 ASN HA 1 10 GLU QB 0.000 . 3.800 2.596 2.061 3.371 . 0 0 "[ . 1 . 2]" 1
29 1 8 LEU HA 1 9 ILE H 0.000 . 3.300 3.502 3.435 3.559 0.259 14 0 "[ . 1 . 2]" 1
30 1 8 LEU HA 1 11 ARG H 0.000 . 4.000 4.023 3.283 4.452 0.452 4 0 "[ . 1 . 2]" 1
31 1 8 LEU HA 1 11 ARG QB 0.000 . 5.300 2.816 2.140 3.492 . 0 0 "[ . 1 . 2]" 1
32 1 8 LEU HA 1 11 ARG HG2 0.000 . 7.400 4.916 3.790 6.028 . 0 0 "[ . 1 . 2]" 1
33 1 8 LEU HA 1 11 ARG QG 0.000 . 7.200 4.507 3.639 5.482 . 0 0 "[ . 1 . 2]" 1
34 1 8 LEU HA 1 11 ARG HG3 0.000 . 7.400 5.446 3.900 6.299 . 0 0 "[ . 1 . 2]" 1
35 1 9 ILE HA 1 10 GLU H 0.000 . 3.100 3.325 3.088 3.390 0.290 10 0 "[ . 1 . 2]" 1
36 1 9 ILE QG 1 10 GLU H 0.000 . 8.000 3.481 3.047 3.709 . 0 0 "[ . 1 . 2]" 1
37 1 10 GLU H 1 10 GLU QB 0.000 . 3.600 2.417 2.215 2.656 . 0 0 "[ . 1 . 2]" 1
38 1 10 GLU H 1 11 ARG H 0.000 . 3.000 2.514 2.222 2.921 . 0 0 "[ . 1 . 2]" 1
39 1 10 GLU HA 1 11 ARG H 0.000 . 3.400 3.049 2.861 3.244 . 0 0 "[ . 1 . 2]" 1
40 1 10 GLU HA 1 13 ARG H 0.000 . 4.600 3.844 3.051 4.538 . 0 0 "[ . 1 . 2]" 1
41 1 10 GLU QB 1 11 ARG H 0.000 . 4.060 3.466 2.400 3.730 . 0 0 "[ . 1 . 2]" 1
42 1 10 GLU QG 1 11 ARG H 0.000 . 7.800 4.375 4.063 4.939 . 0 0 "[ . 1 . 2]" 1
43 1 11 ARG H 1 12 GLN H 0.000 . 3.500 2.206 1.990 2.773 . 0 0 "[ . 1 . 2]" 1
44 1 12 GLN H 1 12 GLN HA 0.000 . 2.900 2.771 2.673 2.983 0.083 7 0 "[ . 1 . 2]" 1
45 1 12 GLN H 1 12 GLN HB2 0.000 . 3.900 2.717 2.317 3.712 . 0 0 "[ . 1 . 2]" 1
46 1 12 GLN H 1 12 GLN QB 0.000 . 3.650 2.480 2.221 2.742 . 0 0 "[ . 1 . 2]" 1
47 1 12 GLN H 1 12 GLN HB3 0.000 . 3.900 3.284 2.501 3.714 . 0 0 "[ . 1 . 2]" 1
48 1 12 GLN H 1 13 ARG H 0.000 . 3.200 3.014 2.361 3.504 0.304 1 0 "[ . 1 . 2]" 1
49 1 12 GLN HA 1 13 ARG H 0.000 . 3.300 3.508 3.401 3.597 0.297 1 0 "[ . 1 . 2]" 1
50 1 13 ARG H 1 13 ARG HA 0.000 . 2.900 2.921 2.705 2.953 0.053 4 0 "[ . 1 . 2]" 1
51 1 13 ARG H 1 13 ARG QB 0.000 . 3.840 2.388 2.172 2.774 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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