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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368996 |
1b5k   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b5k
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 22
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 48.768
_Distance_constraint_stats_list.Viol_max 3.432
_Distance_constraint_stats_list.Viol_rms 1.0168
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5542
_Distance_constraint_stats_list.Viol_average_violations_only 1.5240
_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 DG 0.000 0.000 . 0 "[ ]"
1 5 DC 15.890 3.432 1 2 [+*]
1 6 EDC 20.522 3.432 1 2 [+-]
1 10 DG 0.000 0.000 . 0 "[ ]"
1 11 DC 0.000 0.000 . 0 "[ ]"
2 1 DG 0.000 0.000 . 0 "[ ]"
2 2 DC 0.108 0.054 1 0 "[ ]"
2 5 DG 1.803 0.929 2 2 [-+]
2 6 DT 3.755 0.981 2 2 [-+]
2 7 DG 0.000 0.000 . 0 "[ ]"
2 9 DA 0.000 0.000 . 0 "[ ]"
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 2 DG H1' 1 2 DG H2' 2.740 2.240 3.240 3.023 3.017 3.029 . 0 0 "[ ]" 1
2 1 2 DG H1' 1 2 DG H2'' 2.240 . 2.740 2.484 2.481 2.487 . 0 0 "[ ]" 1
3 1 5 DC H1' 1 6 EDC H6 3.370 2.870 3.870 5.215 5.215 5.216 1.346 2 2 [-+] 1
4 1 5 DC Q2' 1 6 EDC H6 3.050 2.550 3.130 6.307 6.294 6.319 3.189 1 2 [+-] 1
5 1 5 DC H3' 1 6 EDC H6 4.870 4.370 5.370 8.793 8.784 8.802 3.432 1 2 [+-] 1
6 1 6 EDC H1' 1 6 EDC H6 3.170 2.670 3.670 2.086 2.086 2.086 0.584 1 2 [+-] 1
7 1 6 EDC H3' 1 6 EDC H6 3.300 2.800 3.800 5.532 5.530 5.535 1.735 2 2 [-+] 1
8 1 10 DG H1' 1 10 DG H2' 3.170 2.670 3.670 3.029 3.020 3.038 . 0 0 "[ ]" 1
9 1 10 DG H1' 1 10 DG H2'' 2.240 . 2.740 2.484 2.453 2.515 . 0 0 "[ ]" 1
10 1 11 DC H1' 1 11 DC H2' 2.890 2.390 3.390 3.028 3.028 3.029 . 0 0 "[ ]" 1
11 1 11 DC H1' 1 11 DC H2'' 2.220 . 2.720 2.437 2.434 2.439 . 0 0 "[ ]" 1
12 2 1 DG H1' 2 1 DG H2'' 2.350 . 2.850 2.461 2.461 2.461 . 0 0 "[ ]" 1
13 2 2 DC H1' 2 2 DC H3' 4.550 3.750 5.050 3.696 3.696 3.697 0.054 1 0 "[ ]" 1
14 2 5 DG H1' 2 5 DG H2' 2.790 2.290 3.290 3.032 3.032 3.032 . 0 0 "[ ]" 1
15 2 5 DG H1' 2 5 DG H2'' 2.280 . 2.780 2.466 2.466 2.467 . 0 0 "[ ]" 1
16 2 5 DG H1' 2 6 DT H6 4.660 4.160 5.160 3.259 3.231 3.286 0.929 2 2 [-+] 1
17 2 6 DT H1' 2 6 DT H3' 3.600 3.100 4.100 3.703 3.687 3.719 . 0 0 "[ ]" 1
18 2 6 DT H1' 2 6 DT H6 2.300 . 2.800 3.776 3.771 3.781 0.981 2 2 [-+] 1
19 2 7 DG H1' 2 7 DG H2' 2.890 2.390 3.390 3.024 3.021 3.028 . 0 0 "[ ]" 1
20 2 7 DG H1' 2 7 DG H2'' 2.410 . 2.910 2.446 2.440 2.452 . 0 0 "[ ]" 1
21 2 7 DG H1' 2 7 DG H3' 3.950 3.450 4.450 3.720 3.705 3.734 . 0 0 "[ ]" 1
22 2 9 DA H1' 2 9 DA H2' 3.190 2.690 3.690 3.033 3.032 3.034 . 0 0 "[ ]" 1
stop_
save_
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