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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647252 |
6kn2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6kn2
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 50
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 919.829
_Distance_constraint_stats_list.Viol_max 1.001
_Distance_constraint_stats_list.Viol_rms 0.1129
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0252
_Distance_constraint_stats_list.Viol_average_violations_only 0.3340
_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 GLY 0.114 0.063 11 0 "[ . 1 . 2 . ]"
1 2 PHE 25.044 1.001 10 18 "[******* +* * ** *-2* * ** ]"
1 3 ARG 24.930 1.001 10 18 "[******* +* * ** *-2* * ** ]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 5 PRO 9.024 0.576 8 3 "[ . + 1 . 2-* . ]"
1 6 CYS 9.024 0.576 8 3 "[ . + 1 . 2-* . ]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 10 CYS 0.000 0.000 . 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 GLY HA2 1 2 PHE H . . 3.500 2.474 2.138 3.563 0.063 11 0 "[ . 1 . 2 . ]" 1
2 1 2 PHE H 1 2 PHE QD . . 5.000 4.197 4.126 4.298 . 0 0 "[ . 1 . 2 . ]" 1
3 1 2 PHE H 1 3 ARG H . . 4.200 4.337 3.901 4.504 0.304 12 0 "[ . 1 . 2 . ]" 1
4 1 2 PHE HA 1 2 PHE QE . . 5.000 4.667 4.560 4.762 . 0 0 "[ . 1 . 2 . ]" 1
5 1 2 PHE HB3 1 2 PHE QE . . 5.000 4.399 4.364 4.438 . 0 0 "[ . 1 . 2 . ]" 1
6 1 2 PHE HB3 1 4 SER H . . 5.500 4.420 4.346 4.511 . 0 0 "[ . 1 . 2 . ]" 1
7 1 2 PHE QD 1 3 ARG HA . . 5.500 4.052 3.687 4.281 . 0 0 "[ . 1 . 2 . ]" 1
8 1 2 PHE QD 1 3 ARG QB . . 5.500 4.592 4.535 4.668 . 0 0 "[ . 1 . 2 . ]" 1
9 1 2 PHE QD 1 3 ARG QD . . 5.500 6.054 5.326 6.501 1.001 10 18 "[******* +* * ** *-2* * ** ]" 1
10 1 2 PHE QD 1 3 ARG HG2 . . 5.500 5.703 5.530 5.945 0.445 12 0 "[ . 1 . 2 . ]" 1
11 1 2 PHE HA 1 3 ARG H . . 2.400 2.204 2.163 2.245 . 0 0 "[ . 1 . 2 . ]" 1
12 1 2 PHE HB3 1 3 ARG H . . 5.500 4.183 4.096 4.362 . 0 0 "[ . 1 . 2 . ]" 1
13 1 2 PHE QD 1 3 ARG H . . 5.500 3.610 3.526 3.688 . 0 0 "[ . 1 . 2 . ]" 1
14 1 3 ARG H 1 3 ARG QD . . 5.000 4.136 3.865 4.257 . 0 0 "[ . 1 . 2 . ]" 1
15 1 3 ARG H 1 3 ARG HG2 . . 5.000 3.846 2.649 4.351 . 0 0 "[ . 1 . 2 . ]" 1
16 1 3 ARG HA 1 3 ARG QD . . 5.000 3.281 1.862 4.022 . 0 0 "[ . 1 . 2 . ]" 1
17 1 3 ARG HA 1 4 SER H . . 2.800 2.203 2.121 2.254 . 0 0 "[ . 1 . 2 . ]" 1
18 1 3 ARG QB 1 3 ARG HE . . 5.000 3.328 1.864 3.952 . 0 0 "[ . 1 . 2 . ]" 1
19 1 3 ARG QB 1 4 SER H . . 5.000 3.852 3.604 3.957 . 0 0 "[ . 1 . 2 . ]" 1
20 1 3 ARG HG2 1 4 SER H . . 5.000 4.224 3.707 4.989 . 0 0 "[ . 1 . 2 . ]" 1
21 1 2 PHE QE 1 4 SER QB . . 6.000 3.029 1.954 3.931 . 0 0 "[ . 1 . 2 . ]" 1
22 1 4 SER HA 1 5 PRO QD . . 5.000 2.020 1.936 2.187 . 0 0 "[ . 1 . 2 . ]" 1
23 1 4 SER QB 1 6 CYS H . . 6.000 3.322 2.768 3.880 . 0 0 "[ . 1 . 2 . ]" 1
24 1 5 PRO HA 1 6 CYS H . . 3.400 2.788 2.438 2.880 . 0 0 "[ . 1 . 2 . ]" 1
25 1 5 PRO QB 1 6 CYS H . . 5.000 3.937 3.879 3.958 . 0 0 "[ . 1 . 2 . ]" 1
26 1 6 CYS HA 1 7 PRO HB2 . . 5.000 4.571 4.479 4.630 . 0 0 "[ . 1 . 2 . ]" 1
27 1 5 PRO HG2 1 6 CYS QB . . 3.500 3.834 3.557 4.076 0.576 8 3 "[ . + 1 . 2-* . ]" 1
28 1 7 PRO HB2 1 8 PRO HA . . 5.000 2.360 2.054 3.001 . 0 0 "[ . 1 . 2 . ]" 1
29 1 8 PRO HA 1 9 PHE HA . . 5.000 4.280 4.260 4.304 . 0 0 "[ . 1 . 2 . ]" 1
30 1 8 PRO HB2 1 9 PHE QD . . 5.500 4.220 4.127 4.298 . 0 0 "[ . 1 . 2 . ]" 1
31 1 5 PRO QB 1 8 PRO HD2 . . 5.500 3.526 3.375 3.787 . 0 0 "[ . 1 . 2 . ]" 1
32 1 8 PRO HD2 1 9 PHE QD . . 5.500 3.250 3.160 3.317 . 0 0 "[ . 1 . 2 . ]" 1
33 1 3 ARG HE 1 8 PRO HD3 . . 5.500 4.429 3.721 4.711 . 0 0 "[ . 1 . 2 . ]" 1
34 1 5 PRO QB 1 8 PRO HD3 . . 5.500 4.682 4.623 4.807 . 0 0 "[ . 1 . 2 . ]" 1
35 1 8 PRO HD3 1 9 PHE QD . . 5.500 4.780 4.554 4.883 . 0 0 "[ . 1 . 2 . ]" 1
36 1 8 PRO HD3 1 9 PHE QE . . 5.500 4.635 4.328 4.819 . 0 0 "[ . 1 . 2 . ]" 1
37 1 8 PRO HG2 1 9 PHE QD . . 5.500 3.535 3.477 3.587 . 0 0 "[ . 1 . 2 . ]" 1
38 1 8 PRO HG2 1 9 PHE QE . . 5.500 3.134 2.976 3.222 . 0 0 "[ . 1 . 2 . ]" 1
39 1 8 PRO HG3 1 9 PHE QD . . 5.500 4.952 4.901 4.995 . 0 0 "[ . 1 . 2 . ]" 1
40 1 8 PRO HA 1 9 PHE H . . 3.800 3.073 3.059 3.095 . 0 0 "[ . 1 . 2 . ]" 1
41 1 8 PRO HB2 1 9 PHE H . . 5.500 4.383 4.367 4.394 . 0 0 "[ . 1 . 2 . ]" 1
42 1 8 PRO HD2 1 9 PHE H . . 5.500 3.061 2.916 3.146 . 0 0 "[ . 1 . 2 . ]" 1
43 1 8 PRO HD3 1 9 PHE H . . 5.500 4.212 4.089 4.284 . 0 0 "[ . 1 . 2 . ]" 1
44 1 8 PRO HG2 1 9 PHE H . . 5.500 4.054 3.943 4.241 . 0 0 "[ . 1 . 2 . ]" 1
45 1 9 PHE H 1 9 PHE QD . . 5.000 3.689 3.630 3.772 . 0 0 "[ . 1 . 2 . ]" 1
46 1 5 PRO QB 1 9 PHE QD . . 5.500 1.849 1.811 1.931 . 0 0 "[ . 1 . 2 . ]" 1
47 1 5 PRO QD 1 9 PHE QD . . 6.500 4.875 4.764 4.964 . 0 0 "[ . 1 . 2 . ]" 1
48 1 6 CYS HA 1 10 CYS H . . 5.000 4.174 4.061 4.254 . 0 0 "[ . 1 . 2 . ]" 1
49 1 9 PHE H 1 10 CYS H . . 5.000 3.428 3.393 3.489 . 0 0 "[ . 1 . 2 . ]" 1
50 1 9 PHE HA 1 10 CYS H . . 3.500 2.311 2.272 2.346 . 0 0 "[ . 1 . 2 . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 6 CYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 10 CYS 0.000 0.000 . 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 6 CYS SG 1 10 CYS SG . . 2.050 2.020 2.017 2.022 . 0 0 "[ . 1 . 2 . ]" 2
2 1 6 CYS SG 1 10 CYS CB . . 3.050 3.029 3.015 3.038 . 0 0 "[ . 1 . 2 . ]" 2
3 1 6 CYS CB 1 10 CYS SG . . 3.050 3.010 2.992 3.028 . 0 0 "[ . 1 . 2 . ]" 2
stop_
save_
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