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 |
|
|
628755 |
6cxn   |
30446 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cxn
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 47
_Distance_constraint_stats_list.Viol_count 139
_Distance_constraint_stats_list.Viol_total 108.818
_Distance_constraint_stats_list.Viol_max 0.133
_Distance_constraint_stats_list.Viol_rms 0.0219
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0391
_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 HIS 0.000 0.000 4 0 "[ . 1 . 2]"
1 2 ARG 0.152 0.015 8 0 "[ . 1 . 2]"
1 3 PHE 2.702 0.104 11 0 "[ . 1 . 2]"
1 4 LEU 3.212 0.133 13 0 "[ . 1 . 2]"
1 5 ARG 0.096 0.012 1 0 "[ . 1 . 2]"
1 6 HIS 0.021 0.004 19 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 HIS HA 1 1 HIS QB . . 2.800 2.440 2.187 2.544 . 0 0 "[ . 1 . 2]" 1
2 1 1 HIS HA 1 1 HIS HD2 5.000 . 5.000 3.622 2.085 4.835 . 0 0 "[ . 1 . 2]" 1
3 1 1 HIS HA 1 2 ARG H 5.000 . 5.000 2.591 2.143 3.573 . 0 0 "[ . 1 . 2]" 1
4 1 1 HIS HA 1 2 ARG QB 5.000 . 5.000 4.383 3.942 5.000 0.000 4 0 "[ . 1 . 2]" 1
5 1 1 HIS QB 1 1 HIS HD2 3.400 . 3.400 2.896 2.631 3.279 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 2 ARG QB 2.800 . 2.800 2.433 2.175 2.534 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 2 ARG QD 5.000 . 5.000 3.417 2.201 4.367 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG HA 1 3 PHE H 2.800 . 2.800 2.506 2.360 2.556 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG HA 1 3 PHE HD1 5.000 . 5.000 4.998 4.853 5.015 0.015 8 0 "[ . 1 . 2]" 1
10 1 2 ARG QB 1 2 ARG QD 2.800 . 2.800 2.158 1.991 2.598 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG QB 1 3 PHE H 5.000 . 5.000 2.451 2.112 3.224 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 3 PHE HB2 3.400 . 3.400 2.305 2.164 2.538 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE H 1 3 PHE HB3 3.400 . 3.400 3.096 3.064 3.175 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE H 1 3 PHE QD 5.000 . 5.000 3.912 3.732 4.048 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE HA 1 3 PHE HB2 2.800 . 2.800 2.770 2.759 2.798 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE HA 1 3 PHE HB3 2.800 . 2.800 2.898 2.883 2.904 0.104 11 0 "[ . 1 . 2]" 1
17 1 3 PHE HA 1 4 LEU H 2.800 . 2.800 2.460 2.457 2.464 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE HB2 1 3 PHE QD 2.800 . 2.800 2.763 2.759 2.764 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE HB2 1 4 LEU H 5.000 . 5.000 3.918 3.912 3.926 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE HB3 1 3 PHE QD 2.800 . 2.800 2.342 2.325 2.355 . 0 0 "[ . 1 . 2]" 1
21 1 3 PHE HB3 1 4 LEU H 5.000 . 5.000 2.773 2.722 2.803 . 0 0 "[ . 1 . 2]" 1
22 1 3 PHE HD1 1 4 LEU HG 5.000 . 5.000 5.029 5.021 5.036 0.036 8 0 "[ . 1 . 2]" 1
23 1 4 LEU H 1 4 LEU QB 3.400 . 3.400 2.653 2.574 2.805 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 4 LEU HG 2.800 . 2.800 2.818 2.806 2.839 0.039 11 0 "[ . 1 . 2]" 1
25 1 4 LEU HA 1 4 LEU QB . . 2.800 2.262 2.214 2.292 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 4 LEU MD1 3.400 . 3.400 3.513 3.497 3.533 0.133 13 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 4 LEU HG . . 2.800 2.665 2.583 2.808 0.008 13 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 5 ARG H 2.800 . 2.800 2.221 2.142 2.333 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU QB 1 4 LEU MD2 2.800 . 2.800 2.027 1.944 2.087 . 0 0 "[ . 1 . 2]" 1
30 1 5 ARG H 1 5 ARG HB3 . . 3.400 2.981 2.775 3.220 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 5 ARG HG2 5.000 . 5.000 4.470 4.301 4.615 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG HA 1 5 ARG HB2 . . 2.800 2.668 2.593 2.802 0.002 19 0 "[ . 1 . 2]" 1
33 1 5 ARG HA 1 5 ARG QD 3.400 . 3.400 3.380 3.316 3.412 0.012 1 0 "[ . 1 . 2]" 1
34 1 5 ARG HA 1 5 ARG HG2 3.400 . 3.400 2.137 2.066 2.200 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG HA 1 5 ARG HG3 3.400 . 3.400 3.396 3.320 3.411 0.011 1 0 "[ . 1 . 2]" 1
36 1 5 ARG HA 1 6 HIS H 2.800 . 2.800 2.275 2.181 2.430 . 0 0 "[ . 1 . 2]" 1
37 1 5 ARG HA 1 6 HIS HD2 5.000 . 5.000 3.627 2.719 4.752 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG HB2 1 5 ARG QD 3.400 . 3.400 3.221 3.160 3.411 0.011 18 0 "[ . 1 . 2]" 1
39 1 5 ARG HB2 1 5 ARG HG2 2.800 . 2.800 2.707 2.689 2.758 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG HB2 1 5 ARG HG3 2.800 . 2.800 2.237 2.218 2.245 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG HB3 1 5 ARG QD 2.800 . 2.800 2.148 1.980 2.345 . 0 0 "[ . 1 . 2]" 1
42 1 5 ARG HB3 1 6 HIS H 5.000 . 5.000 3.499 3.059 3.845 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG HE 1 6 HIS HA 5.000 . 5.000 4.687 4.180 5.004 0.004 18 0 "[ . 1 . 2]" 1
44 1 6 HIS H 1 6 HIS HB3 3.400 . 3.400 3.271 3.033 3.404 0.004 19 0 "[ . 1 . 2]" 1
45 1 6 HIS HA 1 6 HIS HB2 2.800 . 2.800 2.480 2.444 2.532 . 0 0 "[ . 1 . 2]" 1
46 1 6 HIS HA 1 6 HIS HB3 2.800 . 2.800 2.432 2.385 2.466 . 0 0 "[ . 1 . 2]" 1
47 1 6 HIS HA 1 6 HIS HD2 5.000 . 5.000 4.212 3.906 4.801 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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