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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481902 |
1i93   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i93
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 35
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 1106.843
_Distance_constraint_stats_list.Viol_max 6.089
_Distance_constraint_stats_list.Viol_rms 0.6193
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1406
_Distance_constraint_stats_list.Viol_average_violations_only 1.3177
_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 CYS 0.986 0.376 8 0 "[ . 1 .]"
1 3 HIS 6.696 1.065 14 6 "[ *** - 1 +*]"
1 4 TRP 54.837 6.089 5 15 [****+**-*******]
1 5 LEU 7.842 1.330 9 7 "[ *-*. +** *.]"
1 6 ARG 7.842 1.330 9 7 "[ *-*. +** *.]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 8 ASP 0.045 0.045 1 0 "[ . 1 .]"
1 9 MET 59.220 6.089 5 15 [****+*******-**]
1 10 ARG 10.008 0.860 8 13 "[** ** *+****-**]"
1 11 ARG 0.031 0.031 10 0 "[ . 1 .]"
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 CYS H 1 2 CYS QB 3.300 . 4.050 2.767 2.165 3.258 . 0 0 "[ . 1 .]" 1
2 1 3 HIS H 1 3 HIS QB 3.300 . 4.050 2.749 2.478 3.014 . 0 0 "[ . 1 .]" 1
3 1 2 CYS QB 1 3 HIS H 3.300 . 4.180 3.786 3.090 4.061 . 0 0 "[ . 1 .]" 1
4 1 3 HIS H 1 4 TRP H 5.000 . 5.000 4.111 2.603 4.619 . 0 0 "[ . 1 .]" 1
5 1 3 HIS HA 1 3 HIS HB2 2.700 . 2.700 2.494 2.461 2.523 . 0 0 "[ . 1 .]" 1
6 1 3 HIS HA 1 3 HIS HD1 5.000 . 5.000 4.478 4.092 4.952 . 0 0 "[ . 1 .]" 1
7 1 2 CYS HA 1 3 HIS H 2.700 . 2.700 2.556 2.197 3.076 0.376 8 0 "[ . 1 .]" 1
8 1 3 HIS HD1 1 4 TRP HA 6.000 3.000 6.000 5.236 3.804 7.065 1.065 14 6 "[ *** - 1 +*]" 1
9 1 3 HIS HA 1 4 TRP H 2.700 . 2.700 2.569 2.214 2.870 0.170 8 0 "[ . 1 .]" 1
10 1 3 HIS QB 1 4 TRP H 3.300 . 4.180 2.936 1.854 4.064 . 0 0 "[ . 1 .]" 1
11 1 4 TRP H 1 4 TRP QB 3.300 . 4.050 2.268 2.093 2.445 . 0 0 "[ . 1 .]" 1
12 1 4 TRP H 1 5 LEU H 5.000 . 5.000 3.949 3.023 4.643 . 0 0 "[ . 1 .]" 1
13 1 4 TRP H 1 4 TRP HD1 5.000 . 5.880 4.842 2.883 5.190 . 0 0 "[ . 1 .]" 1
14 1 4 TRP H 1 9 MET HA 6.000 3.000 6.000 9.161 4.282 12.089 6.089 5 14 "[****+***-**** *]" 1
15 1 4 TRP HA 1 5 LEU H 3.300 . 3.300 2.507 2.200 2.802 . 0 0 "[ . 1 .]" 1
16 1 5 LEU H 1 5 LEU QB 2.700 . 3.320 2.495 2.076 3.042 . 0 0 "[ . 1 .]" 1
17 1 5 LEU H 1 5 LEU HG 3.300 . 4.170 2.572 1.910 3.381 . 0 0 "[ . 1 .]" 1
18 1 5 LEU H 1 6 ARG H 3.300 . 3.300 3.628 2.354 4.630 1.330 9 7 "[ *-*. +** *.]" 1
19 1 5 LEU HA 1 6 ARG HA 5.000 . 5.800 4.839 4.466 5.380 . 0 0 "[ . 1 .]" 1
20 1 5 LEU QB 1 6 ARG H 3.300 . 4.180 3.202 1.977 3.924 . 0 0 "[ . 1 .]" 1
21 1 5 LEU HG 1 6 ARG H 5.000 . 5.880 4.184 1.967 4.940 . 0 0 "[ . 1 .]" 1
22 1 6 ARG HA 1 7 GLY H 3.300 . 4.180 3.064 2.818 3.206 . 0 0 "[ . 1 .]" 1
23 1 7 GLY H 1 8 ASP HA 6.000 3.000 6.000 5.117 4.841 5.511 . 0 0 "[ . 1 .]" 1
24 1 8 ASP H 1 8 ASP QB 3.300 . 3.920 2.224 1.967 2.624 . 0 0 "[ . 1 .]" 1
25 1 8 ASP H 1 9 MET H 5.000 . 5.000 4.351 4.164 4.615 . 0 0 "[ . 1 .]" 1
26 1 8 ASP HA 1 9 MET H 3.300 . 3.300 2.772 2.277 2.931 . 0 0 "[ . 1 .]" 1
27 1 8 ASP QB 1 9 MET H 5.000 . 5.880 2.281 1.755 3.696 0.045 1 0 "[ . 1 .]" 1
28 1 9 MET H 1 9 MET QB 3.300 . 3.920 2.425 2.190 2.675 . 0 0 "[ . 1 .]" 1
29 1 9 MET H 1 9 MET QG 3.300 . 4.180 2.069 1.760 2.416 0.040 6 0 "[ . 1 .]" 1
30 1 9 MET H 1 10 ARG H 3.300 . 3.300 3.836 2.436 4.160 0.860 8 12 "[** ** *+****- *]" 1
31 1 9 MET HA 1 10 ARG H 2.700 . 2.700 2.488 2.294 3.400 0.700 14 1 "[ . 1 +.]" 1
32 1 10 ARG H 1 10 ARG QB 3.300 . 3.920 2.518 2.122 2.969 . 0 0 "[ . 1 .]" 1
33 1 10 ARG H 1 10 ARG QG 3.300 . 4.180 2.216 1.878 3.975 . 0 0 "[ . 1 .]" 1
34 1 10 ARG HA 1 10 ARG QG 2.700 . 3.350 3.173 2.484 3.323 . 0 0 "[ . 1 .]" 1
35 1 11 ARG H 1 11 ARG QB 2.700 . 3.320 2.259 1.986 3.351 0.031 10 0 "[ . 1 .]" 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 2
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 1018.595
_Distance_constraint_stats_list.Viol_max 3.753
_Distance_constraint_stats_list.Viol_rms 0.9270
_Distance_constraint_stats_list.Viol_average_all_restraints 2.2635
_Distance_constraint_stats_list.Viol_average_violations_only 2.2635
_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 4 TRP 67.906 3.753 15 15 [********-*****+]
1 7 GLY 67.906 3.753 15 15 [********-*****+]
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 TRP O 1 7 GLY H 2.300 . 2.300 4.695 2.956 6.053 3.753 15 15 [********-*****+] 2
2 1 4 TRP O 1 7 GLY N 3.300 2.400 3.300 5.432 3.802 6.361 3.061 15 15 [********-*****+] 2
stop_
save_
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