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 |
|
|
643781 |
6ir0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ir0
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 40
_Distance_constraint_stats_list.Viol_count 84
_Distance_constraint_stats_list.Viol_total 226.570
_Distance_constraint_stats_list.Viol_max 0.729
_Distance_constraint_stats_list.Viol_rms 0.0706
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0142
_Distance_constraint_stats_list.Viol_average_violations_only 0.1349
_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 TYR 0.907 0.187 20 0 "[ . 1 . 2]"
1 5 GLU 0.686 0.144 15 0 "[ . 1 . 2]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 VAL 0.105 0.105 11 0 "[ . 1 . 2]"
1 13 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ILE 0.137 0.076 14 0 "[ . 1 . 2]"
1 16 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 MET 0.137 0.076 14 0 "[ . 1 . 2]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.405 0.220 20 0 "[ . 1 . 2]"
1 31 THR 1.227 0.220 20 0 "[ . 1 . 2]"
1 32 ASP 0.822 0.132 11 0 "[ . 1 . 2]"
1 34 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 SER 0.123 0.079 4 0 "[ . 1 . 2]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.686 0.144 15 0 "[ . 1 . 2]"
1 49 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 LEU 0.279 0.055 20 0 "[ . 1 . 2]"
1 54 LEU 0.123 0.079 4 0 "[ . 1 . 2]"
1 56 LEU 0.165 0.063 1 0 "[ . 1 . 2]"
1 57 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 ALA 0.865 0.170 6 0 "[ . 1 . 2]"
1 59 MET 1.041 0.589 11 1 "[ . 1+ . 2]"
1 60 TYR 0.334 0.066 16 0 "[ . 1 . 2]"
1 61 CYS 2.562 0.572 12 2 "[ . 1 + . -]"
1 62 ASN 0.875 0.589 11 1 "[ . 1+ . 2]"
1 63 GLY 3.883 0.729 17 5 "[ .** *1 - . + 2]"
1 65 LYS 5.580 0.729 17 7 "[ .** *1 *- . + *]"
1 69 LEU 0.334 0.066 16 0 "[ . 1 . 2]"
1 70 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 SER 0.045 0.035 6 0 "[ . 1 . 2]"
1 75 LYS 0.045 0.035 6 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 TYR HA 1 2 TYR QD . . 3.120 2.887 1.995 3.307 0.187 20 0 "[ . 1 . 2]" 1
2 1 5 GLU HA 1 6 LEU H . . 2.870 2.234 2.150 2.373 . 0 0 "[ . 1 . 2]" 1
3 1 5 GLU HA 1 42 GLY H . . 4.810 4.747 4.425 4.954 0.144 15 0 "[ . 1 . 2]" 1
4 1 8 VAL HA 1 8 VAL MG1 . . 3.090 2.290 1.968 3.195 0.105 11 0 "[ . 1 . 2]" 1
5 1 13 ASP HA 1 14 CYS H . . 2.830 2.173 2.139 2.269 . 0 0 "[ . 1 . 2]" 1
6 1 15 ILE HA 1 15 ILE QG . . 3.680 3.007 2.769 3.352 . 0 0 "[ . 1 . 2]" 1
7 1 15 ILE HA 1 18 MET H . . 3.850 3.765 3.565 3.926 0.076 14 0 "[ . 1 . 2]" 1
8 1 16 ILE HA 1 16 ILE MD . . 4.140 3.337 2.217 3.854 . 0 0 "[ . 1 . 2]" 1
9 1 16 ILE HA 1 16 ILE HG13 . . 4.120 3.499 2.681 3.840 . 0 0 "[ . 1 . 2]" 1
10 1 18 MET HA 1 18 MET HG2 . . 4.220 2.489 2.057 3.421 . 0 0 "[ . 1 . 2]" 1
11 1 20 LYS HA 1 21 LEU H . . 3.060 2.185 2.143 2.262 . 0 0 "[ . 1 . 2]" 1
12 1 21 LEU HA 1 21 LEU MD2 . . 2.860 1.989 1.897 2.104 . 0 0 "[ . 1 . 2]" 1
13 1 23 THR HA 1 24 ALA HA . . 5.160 4.893 4.814 4.987 . 0 0 "[ . 1 . 2]" 1
14 1 25 SER HA 1 26 GLY HA3 . . 4.850 4.382 4.374 4.398 . 0 0 "[ . 1 . 2]" 1
15 1 25 SER HA 1 52 HIS HB3 . . 4.110 3.087 2.536 3.556 . 0 0 "[ . 1 . 2]" 1
16 1 27 TYR HA 1 28 SER H . . 3.550 3.343 3.210 3.455 . 0 0 "[ . 1 . 2]" 1
17 1 28 SER HA 1 31 THR H . . 4.730 4.061 2.947 4.950 0.220 20 0 "[ . 1 . 2]" 1
18 1 28 SER HA 1 54 LEU HG . . 4.700 3.508 2.297 4.110 . 0 0 "[ . 1 . 2]" 1
19 1 31 THR HA 1 32 ASP H . . 3.430 2.902 2.142 3.562 0.132 11 0 "[ . 1 . 2]" 1
20 1 34 LYS HA 1 34 LYS QD . . 4.210 3.539 1.956 4.170 . 0 0 "[ . 1 . 2]" 1
21 1 38 SER HA 1 54 LEU HG . . 4.560 4.090 2.471 4.639 0.079 4 0 "[ . 1 . 2]" 1
22 1 40 ALA HA 1 41 VAL H . . 2.670 2.207 2.142 2.482 . 0 0 "[ . 1 . 2]" 1
23 1 49 HIS HA 1 50 ALA MB . . 4.220 3.867 3.779 3.987 . 0 0 "[ . 1 . 2]" 1
24 1 50 ALA HA 1 51 PHE H . . 2.630 2.281 2.163 2.428 . 0 0 "[ . 1 . 2]" 1
25 1 53 LEU HA 1 53 LEU MD1 . . 3.880 3.863 3.720 3.935 0.055 20 0 "[ . 1 . 2]" 1
26 1 53 LEU HA 1 56 LEU HB2 . . 4.550 2.982 2.542 3.203 . 0 0 "[ . 1 . 2]" 1
27 1 56 LEU HA 1 56 LEU HG . . 3.880 3.087 2.413 3.565 . 0 0 "[ . 1 . 2]" 1
28 1 56 LEU HA 1 59 MET H . . 4.020 3.473 3.079 3.674 . 0 0 "[ . 1 . 2]" 1
29 1 56 LEU HA 1 59 MET HB3 . . 5.230 4.563 2.756 5.293 0.063 1 0 "[ . 1 . 2]" 1
30 1 56 LEU HA 1 69 LEU MD2 . . 5.600 5.390 5.056 5.513 . 0 0 "[ . 1 . 2]" 1
31 1 57 LEU HA 1 60 TYR HB3 . . 4.180 2.204 1.997 2.766 . 0 0 "[ . 1 . 2]" 1
32 1 58 ALA HA 1 61 CYS H . . 4.440 4.342 3.690 4.610 0.170 6 0 "[ . 1 . 2]" 1
33 1 59 MET HA 1 62 ASN HB2 . . 4.910 4.201 3.711 5.499 0.589 11 1 "[ . 1+ . 2]" 1
34 1 59 MET HA 1 62 ASN HD21 . . 5.420 4.959 3.950 5.624 0.204 7 0 "[ . 1 . 2]" 1
35 1 60 TYR HA 1 69 LEU MD2 . . 5.490 5.466 5.217 5.556 0.066 16 0 "[ . 1 . 2]" 1
36 1 61 CYS HA 1 65 LYS HG3 . . 3.910 3.367 2.173 4.482 0.572 12 2 "[ . 1 + . -]" 1
37 1 63 GLY HA2 1 65 LYS H . . 4.530 4.197 3.271 5.259 0.729 17 5 "[ .** *1 - . + 2]" 1
38 1 70 GLN HA 1 71 CYS HB2 . . 4.780 4.586 4.381 4.698 . 0 0 "[ . 1 . 2]" 1
39 1 71 CYS HA 1 72 PRO HG3 . . 4.550 4.350 4.321 4.389 . 0 0 "[ . 1 . 2]" 1
40 1 73 SER HA 1 75 LYS H . . 4.530 4.305 3.986 4.565 0.035 6 0 "[ . 1 . 2]" 1
stop_
save_
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