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 |
|
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412484 |
2bc8   |
6896 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2bc8
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 28
_Distance_constraint_stats_list.Viol_count 108
_Distance_constraint_stats_list.Viol_total 278.555
_Distance_constraint_stats_list.Viol_max 0.446
_Distance_constraint_stats_list.Viol_rms 0.0643
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0249
_Distance_constraint_stats_list.Viol_average_violations_only 0.1290
_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 SER 0.039 0.039 19 0 "[ . 1 . 2]"
1 5 ASP 0.465 0.148 6 0 "[ . 1 . 2]"
1 6 PRO 1.453 0.099 6 0 "[ . 1 . 2]"
1 7 ARG 8.575 0.446 12 0 "[ . 1 . 2]"
1 9 ALA 1.792 0.130 9 0 "[ . 1 . 2]"
1 10 TRP 12.133 0.446 12 0 "[ . 1 . 2]"
1 11 ARG 3.399 0.423 12 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 SER HA 1 5 ASP H 2.455 . 3.110 2.973 2.884 3.092 . 0 0 "[ . 1 . 2]" 1
2 1 4 SER QB 1 5 ASP H 2.925 . 4.050 3.818 3.687 3.991 . 0 0 "[ . 1 . 2]" 1
3 1 4 SER HB2 1 5 ASP H 3.185 . 4.570 4.115 3.915 4.372 . 0 0 "[ . 1 . 2]" 1
4 1 4 SER HB3 1 5 ASP H 3.185 . 4.570 4.527 4.500 4.609 0.039 19 0 "[ . 1 . 2]" 1
5 1 5 ASP H 1 6 PRO QD 4.090 . 6.380 4.201 4.055 4.261 . 0 0 "[ . 1 . 2]" 1
6 1 5 ASP H 1 9 ALA MB 3.545 . 5.290 3.941 3.520 4.440 . 0 0 "[ . 1 . 2]" 1
7 1 5 ASP HA 1 6 PRO HD2 2.520 . 3.240 2.461 2.061 2.689 . 0 0 "[ . 1 . 2]" 1
8 1 5 ASP HA 1 6 PRO QD 2.425 . 3.050 1.952 1.867 2.032 . 0 0 "[ . 1 . 2]" 1
9 1 5 ASP HA 1 6 PRO HD3 2.520 . 3.240 2.167 1.907 2.581 . 0 0 "[ . 1 . 2]" 1
10 1 5 ASP HA 1 7 ARG H 3.015 . 4.230 4.188 4.037 4.378 0.148 6 0 "[ . 1 . 2]" 1
11 1 5 ASP QB 1 7 ARG H 4.040 . 6.280 3.629 3.397 3.977 . 0 0 "[ . 1 . 2]" 1
12 1 6 PRO HA 1 7 ARG H 2.640 . 3.480 3.543 3.505 3.579 0.099 6 0 "[ . 1 . 2]" 1
13 1 6 PRO HA 1 9 ALA H 2.750 . 3.700 3.533 3.374 3.739 0.039 9 0 "[ . 1 . 2]" 1
14 1 6 PRO HA 1 9 ALA MB 3.360 . 4.920 2.723 2.253 3.009 . 0 0 "[ . 1 . 2]" 1
15 1 6 PRO HA 1 10 TRP H 3.650 . 5.500 5.153 4.893 5.566 0.066 19 0 "[ . 1 . 2]" 1
16 1 6 PRO QB 1 9 ALA MB 4.600 . 7.400 4.219 3.727 4.524 . 0 0 "[ . 1 . 2]" 1
17 1 6 PRO QD 1 7 ARG H 3.175 . 4.550 2.949 2.640 3.284 . 0 0 "[ . 1 . 2]" 1
18 1 7 ARG HA 1 9 ALA H 3.570 . 5.340 3.884 3.643 4.051 . 0 0 "[ . 1 . 2]" 1
19 1 7 ARG QB 1 10 TRP HE3 0.000 . 5.000 5.121 4.625 5.307 0.307 4 0 "[ . 1 . 2]" 1
20 1 7 ARG QG 1 10 TRP HE3 3.685 . 5.570 5.661 4.209 6.016 0.446 12 0 "[ . 1 . 2]" 1
21 1 9 ALA H 1 11 ARG H 3.200 . 4.600 4.031 3.833 4.172 . 0 0 "[ . 1 . 2]" 1
22 1 9 ALA HA 1 10 TRP H 2.595 . 3.390 3.476 3.411 3.520 0.130 9 0 "[ . 1 . 2]" 1
23 1 9 ALA HA 1 11 ARG H 2.935 . 4.070 3.517 3.463 3.665 . 0 0 "[ . 1 . 2]" 1
24 1 10 TRP HA 1 11 ARG H 0.000 . 3.500 2.840 2.707 3.364 . 0 0 "[ . 1 . 2]" 1
25 1 10 TRP QB 1 11 ARG H 3.095 . 4.390 3.921 3.555 3.994 . 0 0 "[ . 1 . 2]" 1
26 1 10 TRP HB2 1 11 ARG H 3.230 . 4.660 4.358 4.332 4.457 . 0 0 "[ . 1 . 2]" 1
27 1 10 TRP HB3 1 11 ARG H 3.230 . 4.660 4.483 3.765 4.619 . 0 0 "[ . 1 . 2]" 1
28 1 10 TRP HE3 1 11 ARG HA 0.000 . 3.500 3.670 3.550 3.923 0.423 12 0 "[ . 1 . 2]" 1
stop_
save_
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