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 |
|
|
490544 |
2ks9   |
20115 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ks9
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 36
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 156.520
_Distance_constraint_stats_list.Viol_max 2.865
_Distance_constraint_stats_list.Viol_rms 0.5377
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1739
_Distance_constraint_stats_list.Viol_average_violations_only 0.6956
_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
2 1 ARG 22.299 2.865 3 5 [**+*-]
2 2 PRO 5.825 1.799 5 4 "[-** +]"
2 3 LYS 26.806 2.865 3 5 [-*+**]
2 4 PRO 2.194 0.240 3 0 "[ .]"
2 5 GLN 1.194 0.240 3 0 "[ .]"
2 6 GLN 0.000 0.000 . 0 "[ .]"
2 7 PHE 0.000 0.000 . 0 "[ .]"
2 8 PHE 0.694 0.382 1 0 "[ .]"
2 9 GLY 0.000 0.000 . 0 "[ .]"
2 10 LEU 0.514 0.117 5 0 "[ .]"
2 11 MET 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 2 1 ARG HA 2 1 ARG QD 3.000 . 4.000 3.585 1.443 4.792 0.792 5 1 "[ +]" 1
2 2 1 ARG HA 2 1 ARG QG 3.000 . 3.500 2.555 2.075 3.393 . 0 0 "[ .]" 1
3 2 1 ARG HA 2 2 PRO QD 4.000 . 4.000 2.258 2.258 2.259 . 0 0 "[ .]" 1
4 2 1 ARG HA 2 3 LYS QD 4.000 . 6.000 7.854 7.132 8.300 2.300 3 5 [**+-*] 1
5 2 1 ARG QB 2 1 ARG QD 3.000 . 3.500 2.608 2.122 2.940 . 0 0 "[ .]" 1
6 2 1 ARG QD 2 2 PRO QD 4.000 . 6.000 4.915 2.993 5.656 . 0 0 "[ .]" 1
7 2 1 ARG QD 2 3 LYS HA 4.000 . 4.000 6.324 5.061 6.865 2.865 3 5 [*-+**] 1
8 2 2 PRO HA 2 3 LYS HA 4.000 . 5.000 4.397 4.396 4.398 . 0 0 "[ .]" 1
9 2 2 PRO QD 2 3 LYS QD 4.000 . 6.000 7.083 6.060 7.799 1.799 5 4 "[-** +]" 1
10 2 2 PRO QG 2 4 PRO HA 4.000 . 5.000 5.082 5.081 5.083 0.083 4 0 "[ .]" 1
11 2 3 LYS H 2 3 LYS HA 3.000 . 3.500 2.860 2.859 2.860 . 0 0 "[ .]" 1
12 2 3 LYS HA 2 3 LYS QD 4.000 . 4.000 3.983 3.537 4.218 0.218 3 0 "[ .]" 1
13 2 3 LYS HA 2 3 LYS QE 4.000 . 5.000 4.249 3.746 4.872 . 0 0 "[ .]" 1
14 2 3 LYS HA 2 3 LYS QG 4.000 . 4.000 2.377 2.275 2.523 . 0 0 "[ .]" 1
15 2 3 LYS HA 2 4 PRO QD 4.000 . 4.000 2.028 2.027 2.028 . 0 0 "[ .]" 1
16 2 4 PRO HA 2 4 PRO QG 3.000 . 3.500 3.618 3.617 3.618 0.118 5 0 "[ .]" 1
17 2 4 PRO HA 2 5 GLN H 4.000 . 5.000 2.283 2.281 2.284 . 0 0 "[ .]" 1
18 2 4 PRO QB 2 5 GLN HA 4.000 . 5.000 4.711 4.711 4.712 . 0 0 "[ .]" 1
19 2 4 PRO QG 2 5 GLN HA 4.000 . 5.000 5.239 5.238 5.240 0.240 3 0 "[ .]" 1
20 2 4 PRO QG 2 6 GLN QG 4.000 . 5.000 4.301 3.662 4.683 . 0 0 "[ .]" 1
21 2 5 GLN HA 2 5 GLN QG 4.000 . 4.000 2.542 1.996 3.173 . 0 0 "[ .]" 1
22 2 6 GLN HA 2 6 GLN QG 4.000 . 4.000 2.657 2.113 3.106 . 0 0 "[ .]" 1
23 2 6 GLN HA 2 7 PHE H 4.000 . 5.000 2.142 2.141 2.142 . 0 0 "[ .]" 1
24 2 6 GLN HA 2 8 PHE H 4.000 . 5.000 3.838 3.838 3.839 . 0 0 "[ .]" 1
25 2 6 GLN QB 2 6 GLN HE22 4.000 . 5.000 4.132 3.818 4.296 . 0 0 "[ .]" 1
26 2 7 PHE H 2 7 PHE HA 3.000 . 3.500 2.856 2.856 2.856 . 0 0 "[ .]" 1
27 2 7 PHE HA 2 9 GLY H 4.000 . 5.000 4.328 4.327 4.329 . 0 0 "[ .]" 1
28 2 7 PHE HA 2 10 LEU H 4.000 . 4.000 3.589 3.588 3.589 . 0 0 "[ .]" 1
29 2 8 PHE H 2 8 PHE HA 3.000 . 3.500 2.858 2.858 2.859 . 0 0 "[ .]" 1
30 2 8 PHE HA 2 8 PHE QD 4.000 . 4.000 2.168 1.418 2.540 0.382 1 0 "[ .]" 1
31 2 8 PHE HA 2 9 GLY H 4.000 . 6.000 3.554 3.553 3.556 . 0 0 "[ .]" 1
32 2 8 PHE HA 2 10 LEU H 4.000 . 4.000 4.062 4.062 4.063 0.063 2 0 "[ .]" 1
33 2 10 LEU HA 2 10 LEU QD 4.000 . 5.000 2.280 1.683 2.864 0.117 5 0 "[ .]" 1
34 2 10 LEU HA 2 10 LEU HG 4.000 . 4.000 2.655 1.958 3.582 . 0 0 "[ .]" 1
35 2 10 LEU HA 2 11 MET H 4.000 . 5.000 2.158 2.157 2.158 . 0 0 "[ .]" 1
36 2 11 MET H 2 11 MET HA 3.000 . 3.500 2.956 2.956 2.957 . 0 0 "[ .]" 1
stop_
save_
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