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 |
|
|
385945 |
1lb7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lb7
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 50
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 10.599
_Distance_constraint_stats_list.Viol_max 0.065
_Distance_constraint_stats_list.Viol_rms 0.0048
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0379
_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 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.070 0.029 16 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ARG 0.070 0.029 16 0 "[ . 1 . 2]"
1 13 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 MET 0.460 0.065 19 0 "[ . 1 . 2]"
1 15 TYR 0.026 0.026 20 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 3 CYS HA 1 9 ALA MB 5.500 . 6.500 3.037 2.290 4.089 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASN HA 1 3 CYS H 2.900 . 2.900 2.381 2.176 2.682 . 0 0 "[ . 1 . 2]" 1
3 1 4 PHE HA 1 9 ALA MB 5.500 . 6.500 4.288 3.817 4.513 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN HA 1 4 PHE H 5.500 . 5.500 4.157 3.245 4.905 . 0 0 "[ . 1 . 2]" 1
5 1 4 PHE H 1 4 PHE HB2 3.400 . 3.400 2.598 2.418 2.877 . 0 0 "[ . 1 . 2]" 1
6 1 4 PHE HZ 1 10 LEU QD 5.500 . 8.400 3.888 2.865 4.990 . 0 0 "[ . 1 . 2]" 1
7 1 5 GLU HG2 1 9 ALA MB 5.500 . 6.500 3.400 2.144 5.410 . 0 0 "[ . 1 . 2]" 1
8 1 5 GLU HG3 1 9 ALA MB 5.500 . 6.500 3.582 2.232 5.425 . 0 0 "[ . 1 . 2]" 1
9 1 5 GLU H 1 5 GLU HG2 5.500 . 5.500 3.315 2.005 4.647 . 0 0 "[ . 1 . 2]" 1
10 1 5 GLU H 1 5 GLU HG3 5.500 . 5.500 3.710 2.342 4.863 . 0 0 "[ . 1 . 2]" 1
11 1 6 SER HA 1 7 VAL MG2 5.500 . 6.500 4.283 3.574 5.507 . 0 0 "[ . 1 . 2]" 1
12 1 6 SER HA 1 7 VAL MG1 5.500 . 6.500 4.002 3.732 5.522 . 0 0 "[ . 1 . 2]" 1
13 1 6 SER H 1 9 ALA MB 5.500 . 6.500 2.144 1.916 2.272 . 0 0 "[ . 1 . 2]" 1
14 1 6 SER HA 1 7 VAL H 3.400 . 3.400 2.401 2.322 2.503 . 0 0 "[ . 1 . 2]" 1
15 1 8 ALA HA 1 11 ARG HB2 5.500 . 5.500 3.358 2.656 5.323 . 0 0 "[ . 1 . 2]" 1
16 1 8 ALA HA 1 11 ARG HB3 5.500 . 5.500 3.553 2.588 5.057 . 0 0 "[ . 1 . 2]" 1
17 1 7 VAL QG 1 8 ALA HA 5.500 . 8.400 3.429 3.228 3.618 . 0 0 "[ . 1 . 2]" 1
18 1 7 VAL HB 1 8 ALA H 4.300 . 4.300 3.751 2.567 3.988 . 0 0 "[ . 1 . 2]" 1
19 1 7 VAL MG2 1 8 ALA H 5.500 . 6.500 2.670 2.240 3.887 . 0 0 "[ . 1 . 2]" 1
20 1 7 VAL MG1 1 8 ALA H 5.500 . 6.500 3.690 2.185 4.033 . 0 0 "[ . 1 . 2]" 1
21 1 9 ALA HA 1 12 ARG HG2 5.500 . 5.500 4.611 4.023 5.513 0.013 5 0 "[ . 1 . 2]" 1
22 1 9 ALA HA 1 12 ARG HG3 5.500 . 5.500 4.916 4.110 5.529 0.029 16 0 "[ . 1 . 2]" 1
23 1 9 ALA H 1 10 LEU H 4.300 . 4.300 2.795 2.688 2.874 . 0 0 "[ . 1 . 2]" 1
24 1 7 VAL HA 1 9 ALA H 5.500 . 5.500 4.642 4.517 4.763 . 0 0 "[ . 1 . 2]" 1
25 1 10 LEU HA 1 13 CYS HB3 4.300 . 4.300 2.786 2.361 3.411 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HB3 1 10 LEU HA 3.400 . 3.400 2.600 2.354 2.892 . 0 0 "[ . 1 . 2]" 1
27 1 7 VAL MG2 1 10 LEU QD 5.500 . 9.400 4.671 3.045 5.494 . 0 0 "[ . 1 . 2]" 1
28 1 7 VAL MG1 1 10 LEU QD 5.500 . 9.400 3.912 2.687 5.288 . 0 0 "[ . 1 . 2]" 1
29 1 8 ALA HA 1 10 LEU H 5.500 . 5.500 4.688 4.532 4.850 . 0 0 "[ . 1 . 2]" 1
30 1 10 LEU H 1 10 LEU HG 5.500 . 5.500 4.309 2.698 4.531 . 0 0 "[ . 1 . 2]" 1
31 1 7 VAL HA 1 10 LEU H 5.500 . 5.500 3.561 3.376 3.736 . 0 0 "[ . 1 . 2]" 1
32 1 11 ARG HA 1 14 MET ME 5.500 . 6.500 3.432 2.320 5.285 . 0 0 "[ . 1 . 2]" 1
33 1 8 ALA HA 1 11 ARG H 5.500 . 5.500 3.737 3.521 3.980 . 0 0 "[ . 1 . 2]" 1
34 1 7 VAL HA 1 11 ARG H 5.500 . 5.500 3.812 3.654 3.989 . 0 0 "[ . 1 . 2]" 1
35 1 12 ARG HA 1 15 TYR QB 5.500 . 6.500 3.096 2.610 3.710 . 0 0 "[ . 1 . 2]" 1
36 1 8 ALA HA 1 12 ARG H 5.500 . 5.500 3.946 3.798 4.107 . 0 0 "[ . 1 . 2]" 1
37 1 9 ALA HA 1 12 ARG H 5.500 . 5.500 3.792 3.475 4.078 . 0 0 "[ . 1 . 2]" 1
38 1 12 ARG H 1 12 ARG HG2 5.500 . 5.500 3.465 2.134 4.590 . 0 0 "[ . 1 . 2]" 1
39 1 12 ARG H 1 12 ARG HG3 5.500 . 5.500 4.046 3.557 4.507 . 0 0 "[ . 1 . 2]" 1
40 1 13 CYS H 1 13 CYS HB3 3.400 . 3.400 2.386 2.248 3.006 . 0 0 "[ . 1 . 2]" 1
41 1 10 LEU HA 1 13 CYS H 5.500 . 5.500 3.789 3.433 4.060 . 0 0 "[ . 1 . 2]" 1
42 1 14 MET HA 1 14 MET ME 5.500 . 6.500 4.605 4.011 5.407 . 0 0 "[ . 1 . 2]" 1
43 1 10 LEU QD 1 14 MET HG2 5.500 . 8.400 3.695 2.503 5.333 . 0 0 "[ . 1 . 2]" 1
44 1 10 LEU QD 1 14 MET HG3 5.500 . 8.400 4.195 2.608 5.545 . 0 0 "[ . 1 . 2]" 1
45 1 11 ARG HA 1 14 MET H 5.500 . 5.500 3.864 3.569 4.401 . 0 0 "[ . 1 . 2]" 1
46 1 14 MET H 1 14 MET HG2 4.300 . 4.300 3.079 2.215 4.347 0.047 13 0 "[ . 1 . 2]" 1
47 1 14 MET H 1 14 MET HG3 4.300 . 4.300 3.727 2.282 4.365 0.065 19 0 "[ . 1 . 2]" 1
48 1 13 CYS HA 1 15 TYR H 5.500 . 5.500 4.641 4.291 5.181 . 0 0 "[ . 1 . 2]" 1
49 1 14 MET HB2 1 15 TYR H 4.300 . 4.300 3.783 2.288 4.326 0.026 20 0 "[ . 1 . 2]" 1
50 1 14 MET HB3 1 15 TYR H 4.300 . 4.300 3.565 2.308 4.189 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 19
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 TYR 0.000 0.000 . 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 4 PHE HA 1 10 LEU QB . . 5.500 2.972 2.470 3.320 . 0 0 "[ . 1 . 2]" 2
2 1 4 PHE QD 1 10 LEU QB . . 5.500 3.533 2.574 3.912 . 0 0 "[ . 1 . 2]" 2
3 1 4 PHE QD 1 10 LEU HG . . 5.500 3.495 2.481 4.934 . 0 0 "[ . 1 . 2]" 2
4 1 4 PHE QE 1 10 LEU QB . . 5.500 4.295 2.818 4.398 . 0 0 "[ . 1 . 2]" 2
5 1 4 PHE QE 1 10 LEU HG . . 5.500 3.198 2.464 4.918 . 0 0 "[ . 1 . 2]" 2
6 1 5 GLU QB 1 9 ALA MB . . 6.500 3.082 2.170 3.950 . 0 0 "[ . 1 . 2]" 2
7 1 7 VAL HA 1 10 LEU QB . . 4.300 2.600 2.395 3.846 . 0 0 "[ . 1 . 2]" 2
8 1 9 ALA HA 1 12 ARG QB . . 5.500 2.968 2.463 3.570 . 0 0 "[ . 1 . 2]" 2
9 1 10 LEU H 1 10 LEU QB . . 3.400 2.169 2.125 2.331 . 0 0 "[ . 1 . 2]" 2
10 1 11 ARG H 1 11 ARG QD . . 5.500 4.075 2.468 4.683 . 0 0 "[ . 1 . 2]" 2
11 1 12 ARG HA 1 12 ARG QD . . 4.300 2.695 2.142 3.883 . 0 0 "[ . 1 . 2]" 2
12 1 11 ARG HA 1 15 TYR QD . . 5.500 4.092 2.472 4.922 . 0 0 "[ . 1 . 2]" 2
13 1 11 ARG QB 1 15 TYR QD . . 6.500 3.971 2.720 5.163 . 0 0 "[ . 1 . 2]" 2
14 1 11 ARG QG 1 15 TYR QD . . 6.500 3.582 2.179 5.091 . 0 0 "[ . 1 . 2]" 2
15 1 12 ARG HA 1 15 TYR QD . . 5.500 3.587 2.513 4.791 . 0 0 "[ . 1 . 2]" 2
16 1 11 ARG QB 1 15 TYR QE . . 6.500 3.580 2.344 4.531 . 0 0 "[ . 1 . 2]" 2
17 1 14 MET ME 1 15 TYR QE . . 6.500 3.426 2.242 4.847 . 0 0 "[ . 1 . 2]" 2
18 1 14 MET HG3 1 15 TYR QE . . 5.500 3.996 3.118 4.919 . 0 0 "[ . 1 . 2]" 2
19 1 14 MET HG2 1 15 TYR QE . . 5.500 4.087 3.205 4.914 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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