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 |
|
|
393128 |
1qfb   |
4406 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qfb
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 49
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 49.636
_Distance_constraint_stats_list.Viol_max 0.103
_Distance_constraint_stats_list.Viol_rms 0.0109
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0370
_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 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 DTR 1.117 0.103 11 0 "[ . 1 . 2]"
1 5 GLU 0.515 0.066 10 0 "[ . 1 . 2]"
1 6 PRO 1.351 0.103 11 0 "[ . 1 . 2]"
1 7 TRP 0.705 0.066 10 0 "[ . 1 . 2]"
1 8 CYS 0.850 0.069 2 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 1 GLY QA 1 2 CYS H 0.000 . 4.940 2.386 2.215 2.808 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 3 HYP HA 0.000 . 2.900 2.395 2.194 2.623 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 5 GLU H 0.000 . 4.300 3.837 3.612 4.199 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS QB 1 3 HYP HA 0.000 . 4.900 2.315 2.037 2.633 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS QB 1 8 CYS HA 0.000 . 5.700 4.724 4.174 5.095 . 0 0 "[ . 1 . 2]" 1
6 1 3 HYP HA 1 3 HYP HB2 0.000 . 4.100 2.285 2.268 2.306 . 0 0 "[ . 1 . 2]" 1
7 1 3 HYP HA 1 5 GLU H 0.000 . 4.100 3.433 3.146 3.621 . 0 0 "[ . 1 . 2]" 1
8 1 3 HYP HB2 1 4 DTR HE1 0.000 . 4.900 4.036 3.861 4.259 . 0 0 "[ . 1 . 2]" 1
9 1 4 DTR HA 1 4 DTR HB2 0.000 . 8.000 2.692 2.633 2.753 . 0 0 "[ . 1 . 2]" 1
10 1 4 DTR HA 1 4 DTR HE3 0.000 . 6.900 4.093 4.008 4.162 . 0 0 "[ . 1 . 2]" 1
11 1 4 DTR HD1 1 4 DTR HE1 0.000 . 3.400 2.502 2.476 2.524 . 0 0 "[ . 1 . 2]" 1
12 1 4 DTR HE1 1 4 DTR HZ2 0.000 . 3.400 2.883 2.824 2.929 . 0 0 "[ . 1 . 2]" 1
13 1 4 DTR HE3 1 5 GLU HA 0.000 . 6.900 2.673 2.433 2.969 . 0 0 "[ . 1 . 2]" 1
14 1 4 DTR HE3 1 6 PRO HD3 0.000 . 8.000 4.129 4.025 4.230 . 0 0 "[ . 1 . 2]" 1
15 1 4 DTR HZ3 1 6 PRO HD3 0.000 . 3.800 3.856 3.834 3.903 0.103 11 0 "[ . 1 . 2]" 1
16 1 5 GLU H 1 5 GLU HG2 0.000 . 5.200 4.361 3.903 5.084 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLU H 1 5 GLU QG 0.000 . 4.700 3.823 3.280 4.218 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLU H 1 5 GLU HG3 0.000 . 5.200 4.278 3.425 5.003 . 0 0 "[ . 1 . 2]" 1
19 1 5 GLU HA 1 6 PRO HD2 0.000 . 3.500 2.890 2.706 3.107 . 0 0 "[ . 1 . 2]" 1
20 1 5 GLU HA 1 6 PRO QD 0.000 . 3.450 1.969 1.927 2.029 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLU HA 1 6 PRO HD3 0.000 . 3.500 2.005 1.964 2.066 . 0 0 "[ . 1 . 2]" 1
22 1 5 GLU QB 1 6 PRO QD 0.000 . 4.400 1.814 1.787 1.891 . 0 0 "[ . 1 . 2]" 1
23 1 5 GLU QB 1 7 TRP H 0.000 . 4.600 2.474 2.232 2.737 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLU QB 1 7 TRP HD1 0.000 . 4.600 4.046 4.006 4.121 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLU QB 1 7 TRP HE1 0.000 . 5.400 3.563 3.496 3.690 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLU QB 1 7 TRP HE3 0.000 . 6.400 2.860 2.765 2.989 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLU QB 1 7 TRP HZ2 0.000 . 6.000 2.905 2.784 3.047 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLU QB 1 7 TRP HZ3 0.000 . 4.700 2.867 2.755 2.958 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLU QB 1 8 CYS H 0.000 . 4.700 4.295 4.209 4.374 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLU QG 1 7 TRP HE1 0.000 . 8.000 4.065 3.187 4.613 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLU QG 1 7 TRP HZ2 0.000 . 4.200 3.432 3.224 3.696 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLU HG2 1 7 TRP HZ2 0.000 . 4.900 4.722 3.304 4.966 0.066 10 0 "[ . 1 . 2]" 1
33 1 5 GLU HG3 1 7 TRP HZ2 0.000 . 4.900 3.682 3.314 4.908 0.008 14 0 "[ . 1 . 2]" 1
34 1 6 PRO HA 1 7 TRP H 0.000 . 3.700 3.252 3.151 3.329 . 0 0 "[ . 1 . 2]" 1
35 1 6 PRO HA 1 8 CYS H 0.000 . 3.700 3.681 3.573 3.762 0.062 17 0 "[ . 1 . 2]" 1
36 1 6 PRO QB 1 7 TRP H 0.000 . 6.400 3.578 3.505 3.717 . 0 0 "[ . 1 . 2]" 1
37 1 6 PRO QD 1 7 TRP H 0.000 . 4.600 2.185 1.998 2.548 . 0 0 "[ . 1 . 2]" 1
38 1 6 PRO QD 1 7 TRP HE3 0.000 . 5.300 3.723 3.534 3.891 . 0 0 "[ . 1 . 2]" 1
39 1 6 PRO QD 1 7 TRP HZ3 0.000 . 5.300 4.831 4.793 4.865 . 0 0 "[ . 1 . 2]" 1
40 1 6 PRO QG 1 7 TRP H 0.000 . 4.700 2.470 2.380 2.708 . 0 0 "[ . 1 . 2]" 1
41 1 6 PRO QG 1 7 TRP HD1 0.000 . 5.100 4.483 4.450 4.500 . 0 0 "[ . 1 . 2]" 1
42 1 6 PRO QG 1 7 TRP HE3 0.000 . 5.100 4.411 4.345 4.481 . 0 0 "[ . 1 . 2]" 1
43 1 7 TRP H 1 7 TRP HA 0.000 . 3.100 2.928 2.906 2.952 . 0 0 "[ . 1 . 2]" 1
44 1 7 TRP H 1 7 TRP HE3 0.000 . 3.600 2.066 1.807 2.170 . 0 0 "[ . 1 . 2]" 1
45 1 7 TRP H 1 8 CYS H 0.000 . 3.400 2.768 2.531 2.863 . 0 0 "[ . 1 . 2]" 1
46 1 7 TRP HA 1 8 CYS H 0.000 . 3.100 3.081 2.994 3.145 0.045 6 0 "[ . 1 . 2]" 1
47 1 7 TRP HE3 1 8 CYS HA 0.000 . 5.500 3.238 2.973 3.527 . 0 0 "[ . 1 . 2]" 1
48 1 8 CYS H 1 8 CYS HA 0.000 . 2.900 2.889 2.725 2.969 0.069 2 0 "[ . 1 . 2]" 1
49 1 8 CYS H 1 8 CYS QB 0.000 . 3.900 2.388 2.266 2.594 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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