Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597704 | 2n7n RC | 25813 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n7n
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 54
_Distance_constraint_stats_list.Viol_count 170
_Distance_constraint_stats_list.Viol_total 366.068
_Distance_constraint_stats_list.Viol_max 0.686
_Distance_constraint_stats_list.Viol_rms 0.1332
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0678
_Distance_constraint_stats_list.Viol_average_violations_only 0.2153
_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 NLE 8.359 0.686 3 7 "[* + -*** *]"
1 3 ASP 11.677 0.686 3 7 "[* + -*** *]"
1 4 PRO 0.127 0.115 6 0 "[ . 1]"
1 5 PRO 0.115 0.115 6 0 "[ . 1]"
1 7 ARG 6.166 0.485 2 0 "[ . 1]"
1 8 TRP 17.524 0.588 2 2 "[ + . -1]"
1 9 LYS 10.622 0.476 6 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 NLE HA 1 3 ASP H . . 2.620 2.104 2.058 2.159 . 0 0 "[ . 1]" 1
2 1 2 NLE HA 1 8 TRP HA . . 3.170 2.666 2.492 2.875 . 0 0 "[ . 1]" 1
3 1 2 NLE HA 1 8 TRP HE3 . . 4.380 3.200 2.828 3.611 . 0 0 "[ . 1]" 1
4 1 2 NLE HA 1 9 LYS H . . 3.450 3.536 3.021 3.780 0.330 3 0 "[ . 1]" 1
5 1 2 NLE HB2 1 3 ASP H . . 3.730 3.883 3.461 4.218 0.488 9 0 "[ . 1]" 1
6 1 2 NLE HB3 1 3 ASP H . . 3.730 4.170 3.544 4.416 0.686 3 7 "[* + -*** *]" 1
7 1 3 ASP H 1 3 ASP HB2 . . 3.390 2.916 2.439 3.876 0.486 6 0 "[ . 1]" 1
8 1 3 ASP H 1 3 ASP QB . . 2.890 2.635 2.406 3.064 0.174 6 0 "[ . 1]" 1
9 1 3 ASP H 1 3 ASP HB3 . . 3.390 3.546 2.992 3.788 0.398 5 0 "[ . 1]" 1
10 1 3 ASP H 1 9 LYS H . . 4.230 4.195 3.840 4.405 0.175 5 0 "[ . 1]" 1
11 1 3 ASP HA 1 4 PRO HD2 . . 3.390 2.481 2.300 2.619 . 0 0 "[ . 1]" 1
12 1 3 ASP HA 1 4 PRO QD . . 2.930 2.125 2.069 2.197 . 0 0 "[ . 1]" 1
13 1 3 ASP HA 1 4 PRO HD3 . . 3.390 2.331 2.188 2.466 . 0 0 "[ . 1]" 1
14 1 3 ASP QB 1 4 PRO QD . . 3.790 2.917 2.169 3.451 . 0 0 "[ . 1]" 1
15 1 4 PRO HA 1 5 PRO HA . . 2.490 2.385 2.201 2.605 0.115 6 0 "[ . 1]" 1
16 1 4 PRO HA 1 7 ARG H . . 4.170 4.015 3.813 4.181 0.011 1 0 "[ . 1]" 1
17 1 7 ARG H 1 7 ARG HB2 . . 3.580 2.937 2.613 3.908 0.328 6 0 "[ . 1]" 1
18 1 7 ARG H 1 7 ARG QB . . 3.010 2.689 2.554 3.079 0.069 6 0 "[ . 1]" 1
19 1 7 ARG H 1 7 ARG HB3 . . 3.580 3.495 2.679 3.892 0.312 8 0 "[ . 1]" 1
20 1 7 ARG H 1 7 ARG HG2 . . 4.880 4.012 2.770 5.023 0.143 10 0 "[ . 1]" 1
21 1 7 ARG H 1 7 ARG HG3 . . 4.880 4.412 2.916 4.997 0.117 10 0 "[ . 1]" 1
22 1 7 ARG H 1 8 TRP H . . 4.320 4.445 4.298 4.536 0.216 6 0 "[ . 1]" 1
23 1 7 ARG HA 1 8 TRP H . . 2.620 2.178 2.046 2.298 . 0 0 "[ . 1]" 1
24 1 7 ARG QB 1 8 TRP H . . 3.230 3.121 2.597 3.715 0.485 2 0 "[ . 1]" 1
25 1 7 ARG HB2 1 8 TRP H . . 3.950 3.983 2.636 4.209 0.259 10 0 "[ . 1]" 1
26 1 7 ARG HB3 1 8 TRP H . . 3.950 3.404 2.965 4.200 0.250 2 0 "[ . 1]" 1
27 1 8 TRP H 1 8 TRP HB2 . . 3.080 2.948 2.831 3.171 0.091 10 0 "[ . 1]" 1
28 1 8 TRP H 1 8 TRP HB3 . . 3.080 2.527 2.440 2.633 . 0 0 "[ . 1]" 1
29 1 8 TRP H 1 8 TRP HD1 . . 4.320 4.804 4.763 4.908 0.588 2 2 "[ + . -1]" 1
30 1 8 TRP H 1 8 TRP HE3 . . 5.500 5.113 5.015 5.316 . 0 0 "[ . 1]" 1
31 1 8 TRP H 1 9 LYS H . . 4.350 4.446 4.282 4.541 0.191 7 0 "[ . 1]" 1
32 1 8 TRP HA 1 8 TRP HD1 . . 4.850 4.390 4.241 4.505 . 0 0 "[ . 1]" 1
33 1 8 TRP HA 1 8 TRP HE3 . . 2.930 2.758 2.567 2.950 0.020 6 0 "[ . 1]" 1
34 1 8 TRP HA 1 9 LYS H . . 2.650 2.064 2.008 2.103 . 0 0 "[ . 1]" 1
35 1 8 TRP QB 1 8 TRP HE3 . . 3.460 2.673 2.586 2.775 . 0 0 "[ . 1]" 1
36 1 8 TRP QB 1 9 LYS H . . 3.540 3.732 3.678 3.806 0.266 10 0 "[ . 1]" 1
37 1 8 TRP HB2 1 8 TRP HD1 . . 3.520 3.747 3.706 3.795 0.275 6 0 "[ . 1]" 1
38 1 8 TRP HB2 1 8 TRP HE3 . . 4.010 2.707 2.614 2.815 . 0 0 "[ . 1]" 1
39 1 8 TRP HB2 1 9 LYS H . . 4.110 4.168 4.093 4.255 0.145 9 0 "[ . 1]" 1
40 1 8 TRP HB3 1 8 TRP HD1 . . 3.520 2.584 2.541 2.634 . 0 0 "[ . 1]" 1
41 1 8 TRP HB3 1 8 TRP HE3 . . 4.010 4.147 4.106 4.203 0.193 4 0 "[ . 1]" 1
42 1 8 TRP HB3 1 9 LYS H . . 4.110 4.210 4.121 4.312 0.202 10 0 "[ . 1]" 1
43 1 8 TRP HD1 1 9 LYS H . . 5.500 4.423 4.021 4.715 . 0 0 "[ . 1]" 1
44 1 8 TRP HE3 1 9 LYS H . . 4.110 3.925 3.597 4.278 0.168 9 0 "[ . 1]" 1
45 1 9 LYS H 1 9 LYS HB2 . . 3.520 3.220 2.421 3.996 0.476 6 0 "[ . 1]" 1
46 1 9 LYS H 1 9 LYS QB . . 2.990 2.788 2.390 3.147 0.157 1 0 "[ . 1]" 1
47 1 9 LYS H 1 9 LYS HB3 . . 3.520 3.485 3.179 3.746 0.226 9 0 "[ . 1]" 1
48 1 9 LYS H 1 9 LYS QD . . 6.000 4.332 3.861 4.823 . 0 0 "[ . 1]" 1
49 1 9 LYS H 1 9 LYS HG2 . . 4.320 3.041 2.341 4.452 0.132 9 0 "[ . 1]" 1
50 1 9 LYS H 1 9 LYS QG . . 3.730 2.649 2.291 3.341 . 0 0 "[ . 1]" 1
51 1 9 LYS H 1 9 LYS HG3 . . 4.320 3.460 3.081 3.895 . 0 0 "[ . 1]" 1
52 1 9 LYS HA 1 9 LYS QD . . 5.070 3.954 2.235 4.643 . 0 0 "[ . 1]" 1
53 1 9 LYS HA 1 9 LYS QG . . 3.660 3.057 2.353 3.465 . 0 0 "[ . 1]" 1
54 1 9 LYS QB 1 9 LYS QG . . 2.290 2.121 2.032 2.155 . 0 0 "[ . 1]" 1
stop_
save_