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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373051 |
1diu   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1diu
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 55
_Distance_constraint_stats_list.Viol_count 159
_Distance_constraint_stats_list.Viol_total 690.223
_Distance_constraint_stats_list.Viol_max 0.984
_Distance_constraint_stats_list.Viol_rms 0.1319
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0387
_Distance_constraint_stats_list.Viol_average_violations_only 0.2412
_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 LEU 0.140 0.033 10 0 "[ . 1 . ]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 21 TRP 0.000 0.000 . 0 "[ . 1 . ]"
1 23 LEU 0.000 0.000 . 0 "[ . 1 . ]"
1 25 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 26 ASP 5.077 0.270 9 0 "[ . 1 . ]"
1 27 LEU 1.595 0.108 5 0 "[ . 1 . ]"
1 28 HIS 0.000 0.000 . 0 "[ . 1 . ]"
1 29 TYR 5.656 0.270 9 0 "[ . 1 . ]"
1 30 PHE 0.002 0.002 11 0 "[ . 1 . ]"
1 31 ARG 1.007 0.080 6 0 "[ . 1 . ]"
1 32 ALA 18.459 0.984 13 18 [******-*****+*****]
1 33 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 34 THR 0.403 0.119 9 0 "[ . 1 . ]"
1 35 VAL 22.279 0.984 13 18 [******-*****+*****]
1 36 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 39 MET 0.000 0.000 . 0 "[ . 1 . ]"
1 41 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 45 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 49 PHE 2.499 0.176 5 0 "[ . 1 . ]"
1 54 LEU 7.669 0.394 12 0 "[ . 1 . ]"
1 57 ARG 11.905 0.418 4 0 "[ . 1 . ]"
1 97 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 116 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 153 HIS 0.000 0.000 . 0 "[ . 1 . ]"
1 155 TYR 0.000 0.000 . 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 4 LEU MD1 1 29 TYR QE 0.000 . 6.400 3.860 3.662 4.150 . 0 0 "[ . 1 . ]" 1
2 1 4 LEU MD2 1 34 THR MG 0.000 . 4.500 1.836 1.767 1.984 0.033 10 0 "[ . 1 . ]" 1
3 1 4 LEU MD2 1 39 MET ME 0.000 . 4.500 4.336 4.312 4.352 . 0 0 "[ . 1 . ]" 1
4 1 19 LEU MD1 1 21 TRP HD1 0.000 . 5.000 3.906 3.858 3.968 . 0 0 "[ . 1 . ]" 1
5 1 19 LEU MD1 1 27 LEU MD1 0.000 . 4.500 2.161 1.972 2.269 . 0 0 "[ . 1 . ]" 1
6 1 19 LEU MD2 1 21 TRP HE1 0.000 . 5.000 2.470 2.341 2.583 . 0 0 "[ . 1 . ]" 1
7 1 19 LEU MD2 1 27 LEU MD1 0.000 . 5.000 3.221 3.160 3.278 . 0 0 "[ . 1 . ]" 1
8 1 23 LEU MD2 1 26 ASP HB2 0.000 . 4.000 2.367 2.292 2.453 . 0 0 "[ . 1 . ]" 1
9 1 23 LEU MD2 1 26 ASP HB3 0.000 . 4.000 2.390 2.328 2.440 . 0 0 "[ . 1 . ]" 1
10 1 25 ASP HA 1 28 HIS HD2 0.000 . 3.000 2.428 2.167 2.997 . 0 0 "[ . 1 . ]" 1
11 1 26 ASP H 1 27 LEU H 0.000 . 2.900 2.468 2.408 2.505 . 0 0 "[ . 1 . ]" 1
12 1 26 ASP HA 1 29 TYR H 0.000 . 3.000 3.194 3.147 3.270 0.270 9 0 "[ . 1 . ]" 1
13 1 26 ASP HA 1 155 TYR HE1 0.000 . 3.000 2.738 2.631 2.856 . 0 0 "[ . 1 . ]" 1
14 1 26 ASP HB2 1 27 LEU H 0.000 . 4.000 4.089 4.061 4.108 0.108 5 0 "[ . 1 . ]" 1
15 1 26 ASP HB3 1 27 LEU H 0.000 . 4.000 2.979 2.896 3.079 . 0 0 "[ . 1 . ]" 1
16 1 27 LEU H 1 28 HIS H 0.000 . 2.900 2.495 2.443 2.608 . 0 0 "[ . 1 . ]" 1
17 1 27 LEU HA 1 30 PHE H 0.000 . 3.000 2.713 2.549 3.002 0.002 11 0 "[ . 1 . ]" 1
18 1 28 HIS H 1 29 TYR H 0.000 . 2.900 2.790 2.730 2.866 . 0 0 "[ . 1 . ]" 1
19 1 29 TYR H 1 30 PHE H 0.000 . 2.900 2.621 2.587 2.649 . 0 0 "[ . 1 . ]" 1
20 1 29 TYR HA 1 32 ALA H 0.000 . 3.000 3.121 3.081 3.169 0.169 7 0 "[ . 1 . ]" 1
21 1 29 TYR HA 1 32 ALA MB 0.000 . 3.500 2.810 2.776 2.847 . 0 0 "[ . 1 . ]" 1
22 1 29 TYR QB 1 30 PHE H 0.000 . 4.000 3.150 3.064 3.265 . 0 0 "[ . 1 . ]" 1
23 1 29 TYR QD 1 30 PHE H 0.000 . 5.400 3.579 3.457 3.740 . 0 0 "[ . 1 . ]" 1
24 1 29 TYR QD 1 33 GLN QG 0.000 . 6.400 3.058 2.994 3.136 . 0 0 "[ . 1 . ]" 1
25 1 30 PHE H 1 31 ARG H 0.000 . 2.900 2.678 2.606 2.724 . 0 0 "[ . 1 . ]" 1
26 1 30 PHE QD 1 54 LEU MD1 0.000 . 6.400 2.753 2.638 2.931 . 0 0 "[ . 1 . ]" 1
27 1 30 PHE QE 1 34 THR MG 0.000 . 6.400 3.942 3.744 4.080 . 0 0 "[ . 1 . ]" 1
28 1 30 PHE QE 1 54 LEU MD1 0.000 . 6.400 2.235 2.122 2.357 . 0 0 "[ . 1 . ]" 1
29 1 30 PHE QE 1 97 ALA MB 0.000 . 5.900 2.426 2.275 2.551 . 0 0 "[ . 1 . ]" 1
30 1 30 PHE HZ 1 54 LEU MD1 0.000 . 7.000 3.780 3.604 4.007 . 0 0 "[ . 1 . ]" 1
31 1 30 PHE HZ 1 97 ALA MB 0.000 . 5.500 2.430 2.332 2.504 . 0 0 "[ . 1 . ]" 1
32 1 31 ARG H 1 32 ALA H 0.000 . 2.900 2.956 2.935 2.980 0.080 6 0 "[ . 1 . ]" 1
33 1 32 ALA H 1 33 GLN H 0.000 . 2.900 2.508 2.276 2.755 . 0 0 "[ . 1 . ]" 1
34 1 32 ALA HA 1 35 VAL HA 0.000 . 3.000 3.849 3.750 3.984 0.984 13 18 [******-*****+*****] 1
35 1 33 GLN H 1 34 THR H 0.000 . 2.900 2.591 2.474 2.646 . 0 0 "[ . 1 . ]" 1
36 1 34 THR H 1 35 VAL H 0.000 . 2.900 2.562 2.171 3.019 0.119 9 0 "[ . 1 . ]" 1
37 1 35 VAL HA 1 36 GLY H 0.000 . 3.000 2.727 2.661 2.829 . 0 0 "[ . 1 . ]" 1
38 1 35 VAL HA 1 57 ARG HE 0.000 . 4.000 4.374 4.327 4.418 0.418 4 0 "[ . 1 . ]" 1
39 1 39 MET ME 1 49 PHE QE 0.000 . 5.900 2.964 2.668 3.055 . 0 0 "[ . 1 . ]" 1
40 1 39 MET ME 1 49 PHE HZ 0.000 . 5.500 3.504 3.183 3.608 . 0 0 "[ . 1 . ]" 1
41 1 39 MET ME 1 54 LEU MD2 0.000 . 5.000 2.057 2.010 2.123 . 0 0 "[ . 1 . ]" 1
42 1 39 MET ME 1 54 LEU HG 0.000 . 4.000 2.774 2.553 2.899 . 0 0 "[ . 1 . ]" 1
43 1 41 VAL MG1 1 49 PHE QE 0.000 . 6.400 2.177 2.133 2.277 . 0 0 "[ . 1 . ]" 1
44 1 41 VAL MG2 1 49 PHE QD 0.000 . 5.900 3.596 3.573 3.608 . 0 0 "[ . 1 . ]" 1
45 1 41 VAL MG2 1 49 PHE QE 0.000 . 6.400 2.115 2.037 2.190 . 0 0 "[ . 1 . ]" 1
46 1 45 THR MG 1 49 PHE QE 0.000 . 6.400 2.816 2.722 3.100 . 0 0 "[ . 1 . ]" 1
47 1 49 PHE QD 1 54 LEU MD1 0.000 . 7.400 2.934 2.723 3.207 . 0 0 "[ . 1 . ]" 1
48 1 49 PHE QD 1 54 LEU HG 0.000 . 4.900 5.039 4.973 5.076 0.176 5 0 "[ . 1 . ]" 1
49 1 49 PHE QE 1 54 LEU MD1 0.000 . 6.400 3.061 2.833 3.200 . 0 0 "[ . 1 . ]" 1
50 1 49 PHE QE 1 54 LEU MD2 0.000 . 6.400 2.917 2.797 2.976 . 0 0 "[ . 1 . ]" 1
51 1 49 PHE QE 1 54 LEU HG 0.000 . 5.400 5.042 4.929 5.136 . 0 0 "[ . 1 . ]" 1
52 1 54 LEU QB 1 57 ARG HE 0.000 . 4.000 3.366 3.270 3.441 . 0 0 "[ . 1 . ]" 1
53 1 54 LEU HG 1 57 ARG HE 0.000 . 3.000 3.287 3.180 3.394 0.394 12 0 "[ . 1 . ]" 1
54 1 116 THR MG 1 153 HIS HD2 0.000 . 5.500 2.624 2.618 2.633 . 0 0 "[ . 1 . ]" 1
55 1 116 THR MG 1 155 TYR QD 0.000 . 5.900 2.921 2.915 2.926 . 0 0 "[ . 1 . ]" 1
stop_
save_
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