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 |
|
|
449003 |
2oj7   |
15157 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2oj7
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 51
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 200.931
_Distance_constraint_stats_list.Viol_max 1.832
_Distance_constraint_stats_list.Viol_rms 0.2513
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0394
_Distance_constraint_stats_list.Viol_average_violations_only 0.4901
_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 G 0.066 0.026 6 0 "[ . 1]"
1 2 C 0.116 0.035 6 0 "[ . 1]"
1 3 U 1.641 0.174 5 0 "[ . 1]"
1 4 G 0.046 0.021 3 0 "[ . 1]"
1 5 U 0.000 0.000 . 0 "[ . 1]"
1 6 U 18.069 1.832 2 10 [-+********]
1 7 G 19.932 1.832 2 10 [-+********]
1 8 U 0.318 0.056 9 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 1 G H1' 1 1 G H2' 2.230 . 3.230 2.772 2.764 2.775 . 0 0 "[ . 1]" 1
2 1 1 G H1' 1 1 G H8 3.500 2.500 4.500 3.764 3.725 3.777 . 0 0 "[ . 1]" 1
3 1 1 G H2' 1 1 G H8 4.200 3.200 5.200 3.913 3.874 4.040 . 0 0 "[ . 1]" 1
4 1 2 C H1' 1 2 C H2' 2.080 . 3.080 2.802 2.780 2.824 . 0 0 "[ . 1]" 1
5 1 2 C H1' 1 2 C H6 3.700 2.700 4.700 3.671 3.658 3.682 . 0 0 "[ . 1]" 1
6 1 2 C H2' 1 2 C H6 3.400 2.400 4.400 3.663 3.625 3.696 . 0 0 "[ . 1]" 1
7 1 2 C H5 1 2 C H6 2.450 . 3.740 2.461 2.459 2.463 . 0 0 "[ . 1]" 1
8 1 3 U H1' 1 3 U H2' 2.100 . 3.100 2.868 2.842 2.924 . 0 0 "[ . 1]" 1
9 1 3 U H1' 1 3 U H5 4.700 3.700 5.700 5.482 5.475 5.490 . 0 0 "[ . 1]" 1
10 1 3 U H1' 1 3 U H6 3.200 2.200 4.200 3.757 3.748 3.770 . 0 0 "[ . 1]" 1
11 1 3 U H2' 1 3 U H6 3.600 2.600 4.600 3.087 2.895 3.218 . 0 0 "[ . 1]" 1
12 1 3 U H5 1 3 U H6 2.450 . 3.740 2.434 2.433 2.435 . 0 0 "[ . 1]" 1
13 1 4 G H1' 1 4 G H2' 2.440 . 3.440 2.918 2.870 2.964 . 0 0 "[ . 1]" 1
14 1 4 G H1' 1 4 G H8 2.900 . 3.900 3.868 3.809 3.896 . 0 0 "[ . 1]" 1
15 1 4 G H2' 1 4 G H8 3.400 2.400 4.400 3.140 2.883 3.569 . 0 0 "[ . 1]" 1
16 1 5 U H1' 1 5 U H2' 2.240 . 3.240 2.926 2.900 2.942 . 0 0 "[ . 1]" 1
17 1 5 U H1' 1 5 U H3' 3.800 2.800 4.800 4.019 4.006 4.045 . 0 0 "[ . 1]" 1
18 1 5 U H1' 1 5 U H5 4.900 3.900 5.900 5.404 5.369 5.422 . 0 0 "[ . 1]" 1
19 1 5 U H1' 1 5 U H6 3.100 2.100 4.100 3.644 3.593 3.672 . 0 0 "[ . 1]" 1
20 1 5 U H2' 1 5 U H6 2.800 . 4.300 3.452 3.340 3.617 . 0 0 "[ . 1]" 1
21 1 5 U H5 1 5 U H6 2.450 . 3.740 2.435 2.434 2.437 . 0 0 "[ . 1]" 1
22 1 6 U H1' 1 6 U H2' 2.340 . 3.340 2.914 2.872 2.951 . 0 0 "[ . 1]" 1
23 1 6 U H1' 1 6 U H3' 3.900 2.900 4.900 4.003 3.993 4.010 . 0 0 "[ . 1]" 1
24 1 6 U H5 1 6 U H6 2.450 . 3.740 2.435 2.433 2.439 . 0 0 "[ . 1]" 1
25 1 7 G H1' 1 7 G H8 4.000 3.000 5.000 3.898 3.868 3.915 . 0 0 "[ . 1]" 1
26 1 8 U H1' 1 8 U H5 4.900 3.900 5.900 5.486 5.483 5.490 . 0 0 "[ . 1]" 1
27 1 8 U H1' 1 8 U H6 3.600 2.600 4.600 3.760 3.755 3.768 . 0 0 "[ . 1]" 1
28 1 8 U H2' 1 8 U H6 3.700 2.700 4.700 2.933 2.861 2.966 . 0 0 "[ . 1]" 1
29 1 8 U H5 1 8 U H6 2.450 . 3.740 2.437 2.436 2.439 . 0 0 "[ . 1]" 1
30 1 1 G H8 1 2 C H5 3.500 2.500 4.500 4.474 4.320 4.526 0.026 6 0 "[ . 1]" 1
31 1 1 G H1' 1 2 C H6 4.500 3.500 5.500 5.330 5.245 5.377 . 0 0 "[ . 1]" 1
32 1 1 G H2' 1 2 C H6 2.290 . 3.290 2.612 2.532 2.663 . 0 0 "[ . 1]" 1
33 1 2 C H6 1 3 U H5 3.500 2.500 4.500 4.350 4.060 4.535 0.035 6 0 "[ . 1]" 1
34 1 2 C H5 1 3 U H5 3.500 . 4.500 4.171 3.758 4.394 . 0 0 "[ . 1]" 1
35 1 2 C H1' 1 3 U H6 4.500 3.000 5.500 5.289 5.222 5.352 . 0 0 "[ . 1]" 1
36 1 2 C H2' 1 3 U H6 2.260 . 3.260 2.531 2.509 2.559 . 0 0 "[ . 1]" 1
37 1 2 C H5 1 3 U H6 6.000 5.000 7.000 5.567 5.240 5.819 . 0 0 "[ . 1]" 1
38 1 2 C H6 1 3 U H6 5.000 4.000 6.000 5.022 4.753 5.224 . 0 0 "[ . 1]" 1
39 1 3 U H1' 1 4 G H8 4.500 3.500 5.500 5.306 4.628 5.521 0.021 3 0 "[ . 1]" 1
40 1 3 U H2' 1 4 G H8 2.200 . 3.200 2.638 2.593 2.703 . 0 0 "[ . 1]" 1
41 1 3 U H6 1 4 G H8 5.000 4.000 6.000 4.618 3.992 5.474 0.008 8 0 "[ . 1]" 1
42 1 6 U H6 1 7 G H8 3.500 2.500 3.800 5.607 5.578 5.632 1.832 2 10 [-+********] 1
43 1 3 U H1' 1 7 G H1' 4.500 3.500 5.500 5.654 5.616 5.674 0.174 5 0 "[ . 1]" 1
44 1 6 U H1' 1 7 G H8 4.500 3.500 5.500 4.036 3.701 4.991 . 0 0 "[ . 1]" 1
45 1 7 G H8 1 8 U H5 3.500 2.500 4.500 4.532 4.509 4.556 0.056 9 0 "[ . 1]" 1
46 1 7 G H1' 1 8 U H6 4.500 3.500 5.500 4.787 4.577 5.287 . 0 0 "[ . 1]" 1
47 1 7 G H8 1 8 U H6 5.000 4.000 6.000 5.687 5.611 5.743 . 0 0 "[ . 1]" 1
48 1 1 G H1 1 7 G H1 3.000 . 5.000 4.852 4.792 4.910 . 0 0 "[ . 1]" 1
49 1 3 U H3 1 7 G H1 3.000 . 5.000 3.574 3.384 3.867 . 0 0 "[ . 1]" 1
50 1 7 G H1 1 8 U H3 3.000 . 5.000 4.464 4.286 4.657 . 0 0 "[ . 1]" 1
51 1 1 G H1 1 8 U H3 3.000 . 5.000 2.504 2.499 2.509 . 0 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 10
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 47.455
_Distance_constraint_stats_list.Viol_max 0.130
_Distance_constraint_stats_list.Viol_rms 0.0439
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0475
_Distance_constraint_stats_list.Viol_average_violations_only 0.0624
_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 1 G 3.128 0.116 7 0 "[ . 1]"
1 2 C 1.617 0.130 4 0 "[ . 1]"
1 7 G 1.617 0.130 4 0 "[ . 1]"
1 8 U 3.128 0.116 7 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 1 G N2 1 8 U O4 7.270 7.120 7.420 7.433 7.424 7.438 0.018 2 0 "[ . 1]" 2
2 1 1 G N1 1 8 U N3 3.540 3.390 3.690 3.800 3.796 3.803 0.113 9 0 "[ . 1]" 2
3 1 1 G O6 1 8 U O2 3.500 3.350 3.650 3.696 3.689 3.711 0.061 9 0 "[ . 1]" 2
4 1 1 G N2 1 8 U O2 3.400 3.250 3.550 3.656 3.636 3.666 0.116 7 0 "[ . 1]" 2
5 1 1 G O6 1 8 U O4 3.560 3.410 3.710 3.747 3.738 3.767 0.057 2 0 "[ . 1]" 2
6 1 2 C N4 1 7 G O6 2.910 2.760 3.060 3.164 3.143 3.190 0.130 4 0 "[ . 1]" 2
7 1 2 C N3 1 7 G N1 2.950 2.800 3.100 2.983 2.972 2.993 . 0 0 "[ . 1]" 2
8 1 2 C O2 1 7 G N2 2.860 2.710 3.010 2.654 2.640 2.678 0.070 4 0 "[ . 1]" 2
9 1 2 C N4 1 7 G N2 4.900 4.400 5.400 5.394 5.371 5.412 0.012 8 0 "[ . 1]" 2
10 1 2 C O2 1 7 G O6 5.800 5.300 6.300 5.431 5.417 5.453 . 0 0 "[ . 1]" 2
stop_
save_
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