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 |
|
|
634666 |
6hvb   |
34319 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6hvb
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 41
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 121.858
_Distance_constraint_stats_list.Viol_max 0.614
_Distance_constraint_stats_list.Viol_rms 0.0999
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0297
_Distance_constraint_stats_list.Viol_average_violations_only 0.2708
_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 ASP 0.000 0.000 . 0 "[ . 1]"
1 2 CYS 2.194 0.255 10 0 "[ . 1]"
1 3 PHE 1.986 0.614 3 3 "[ +-. *]"
1 5 LYS 3.378 0.388 7 0 "[ . 1]"
1 6 TYR 4.387 0.442 8 0 "[ . 1]"
1 7 CYS 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.511 0.133 7 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 1 ASP HA 1 2 CYS H . . 2.800 2.245 2.201 2.333 . 0 0 "[ . 1]" 1
2 1 1 ASP QB 1 2 CYS H . . 4.610 3.089 2.719 3.277 . 0 0 "[ . 1]" 1
3 1 1 ASP QB 1 3 PHE QD . . 5.500 4.208 2.767 4.751 . 0 0 "[ . 1]" 1
4 1 1 ASP QB 1 8 VAL QG . . 8.500 5.228 4.593 5.844 . 0 0 "[ . 1]" 1
5 1 2 CYS H 1 2 CYS HB2 . . 3.550 2.592 2.555 2.639 . 0 0 "[ . 1]" 1
6 1 2 CYS H 1 2 CYS QB . . 3.040 2.548 2.513 2.593 . 0 0 "[ . 1]" 1
7 1 2 CYS H 1 2 CYS HB3 . . 3.550 3.762 3.717 3.805 0.255 10 0 "[ . 1]" 1
8 1 2 CYS HA 1 3 PHE H . . 2.740 2.061 2.032 2.081 . 0 0 "[ . 1]" 1
9 1 2 CYS HA 1 3 PHE QD . . 7.620 5.067 3.094 5.782 . 0 0 "[ . 1]" 1
10 1 2 CYS HA 1 7 CYS HA . . 2.860 2.079 2.024 2.115 . 0 0 "[ . 1]" 1
11 1 2 CYS HA 1 8 VAL H . . 3.550 3.136 3.005 3.279 . 0 0 "[ . 1]" 1
12 1 2 CYS QB 1 3 PHE H . . 3.100 3.074 3.028 3.137 0.037 8 0 "[ . 1]" 1
13 1 3 PHE H 1 3 PHE HB2 . . 3.450 3.516 3.015 4.064 0.614 3 2 "[ + . -]" 1
14 1 3 PHE H 1 3 PHE HB3 . . 3.450 3.174 2.941 4.039 0.589 4 1 "[ +. 1]" 1
15 1 3 PHE H 1 6 TYR H . . 3.760 3.470 3.414 3.546 . 0 0 "[ . 1]" 1
16 1 3 PHE H 1 7 CYS HA . . 3.610 3.398 3.339 3.439 . 0 0 "[ . 1]" 1
17 1 5 LYS H 1 5 LYS HB2 . . 3.450 3.408 2.498 3.838 0.388 7 0 "[ . 1]" 1
18 1 5 LYS H 1 5 LYS HB3 . . 3.450 3.231 2.949 3.728 0.278 5 0 "[ . 1]" 1
19 1 5 LYS H 1 5 LYS HG2 . . 4.260 2.863 2.129 3.999 . 0 0 "[ . 1]" 1
20 1 5 LYS H 1 5 LYS QG . . 3.490 2.337 2.102 2.861 . 0 0 "[ . 1]" 1
21 1 5 LYS H 1 5 LYS HG3 . . 4.260 3.029 2.332 3.395 . 0 0 "[ . 1]" 1
22 1 5 LYS H 1 6 TYR H . . 3.240 2.565 2.401 2.662 . 0 0 "[ . 1]" 1
23 1 5 LYS H 1 6 TYR QD . . 7.640 3.066 2.884 3.523 . 0 0 "[ . 1]" 1
24 1 5 LYS HA 1 6 TYR H . . 3.520 3.265 3.058 3.430 . 0 0 "[ . 1]" 1
25 1 5 LYS HE2 1 6 TYR QE . . 7.630 4.128 2.719 5.217 . 0 0 "[ . 1]" 1
26 1 5 LYS HE3 1 6 TYR QE . . 7.630 3.828 2.875 4.943 . 0 0 "[ . 1]" 1
27 1 5 LYS HG2 1 6 TYR H . . 5.500 4.593 3.847 5.699 0.199 7 0 "[ . 1]" 1
28 1 5 LYS HG2 1 6 TYR QD . . 7.640 4.518 3.198 6.026 . 0 0 "[ . 1]" 1
29 1 5 LYS HG2 1 6 TYR QE . . 7.630 4.163 2.910 5.752 . 0 0 "[ . 1]" 1
30 1 5 LYS HG3 1 6 TYR H . . 5.500 4.338 3.809 4.935 . 0 0 "[ . 1]" 1
31 1 5 LYS HG3 1 6 TYR QD . . 7.640 4.172 3.429 5.266 . 0 0 "[ . 1]" 1
32 1 5 LYS HG3 1 6 TYR QE . . 7.630 3.915 3.298 4.713 . 0 0 "[ . 1]" 1
33 1 6 TYR H 1 6 TYR HB2 . . 3.270 2.507 2.460 2.564 . 0 0 "[ . 1]" 1
34 1 6 TYR H 1 6 TYR QB . . 2.790 2.468 2.425 2.520 . 0 0 "[ . 1]" 1
35 1 6 TYR H 1 6 TYR HB3 . . 3.270 3.689 3.674 3.712 0.442 8 0 "[ . 1]" 1
36 1 6 TYR HA 1 7 CYS H . . 2.770 2.210 2.181 2.227 . 0 0 "[ . 1]" 1
37 1 6 TYR QB 1 7 CYS H . . 3.430 3.102 3.046 3.216 . 0 0 "[ . 1]" 1
38 1 6 TYR QD 1 7 CYS H . . 7.640 4.110 3.998 4.184 . 0 0 "[ . 1]" 1
39 1 7 CYS HA 1 8 VAL QG . . 7.620 4.185 3.995 4.363 . 0 0 "[ . 1]" 1
40 1 7 CYS QB 1 8 VAL QG . . 8.500 4.438 4.095 4.828 . 0 0 "[ . 1]" 1
41 1 8 VAL H 1 8 VAL HB . . 3.890 3.664 3.058 4.023 0.133 7 0 "[ . 1]" 1
stop_
save_
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