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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455052 |
8psh   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_8psh
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 46
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 35.690
_Distance_constraint_stats_list.Viol_max 10.198
_Distance_constraint_stats_list.Viol_rms 2.2860
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7759
_Distance_constraint_stats_list.Viol_average_violations_only 1.3219
_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 DG 33.210 10.198 1 1 [+]
1 2 SC 3.395 1.335 1 1 [+]
2 1 C 0.293 0.257 1 0 "[ ]"
2 2 C 0.278 0.176 1 0 "[ ]"
2 3 U 0.846 0.240 1 0 "[ ]"
2 4 G 1.116 0.631 1 1 [+]
2 5 A 0.809 0.631 1 1 [+]
2 6 C 27.443 10.198 1 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 DG H1' 1 1 DG H4' . 2.870 3.170 3.508 3.508 3.508 0.338 1 0 "[ ]" 1
2 1 1 DG H1' 1 1 DG H8 . 3.230 3.780 3.901 3.901 3.901 0.121 1 0 "[ ]" 1
3 1 1 DG H1' 1 2 SC H5 . 3.300 4.400 4.965 4.965 4.965 0.565 1 1 [+] 1
4 1 1 DG H1' 1 2 SC H6 . 3.410 4.210 4.211 4.211 4.211 0.001 1 0 "[ ]" 1
5 1 1 DG H1' 2 6 C H1' . 4.490 5.070 15.268 15.268 15.268 10.198 1 1 [+] 1
6 1 1 DG H3' 1 1 DG H8 . 2.550 2.900 4.491 4.491 4.491 1.591 1 1 [+] 1
7 1 1 DG H3' 1 2 SC H5 . 3.310 3.750 5.078 5.078 5.078 1.328 1 1 [+] 1
8 1 1 DG H3' 1 2 SC H6 . 2.810 3.180 4.515 4.515 4.515 1.335 1 1 [+] 1
9 1 1 DG Q5' 1 1 DG H8 . 2.950 4.400 2.283 2.283 2.283 0.667 1 1 [+] 1
10 1 1 DG H8 2 6 C H1' . 3.360 4.390 14.143 14.143 14.143 9.753 1 1 [+] 1
11 1 1 DG H8 2 6 C H6 . 3.410 5.280 12.594 12.594 12.594 7.314 1 1 [+] 1
12 1 2 SC H1' 1 2 SC H5 . 3.330 6.050 5.469 5.469 5.469 . 0 0 "[ ]" 1
13 1 2 SC H1' 1 2 SC H6 . 3.230 3.570 3.737 3.737 3.737 0.167 1 0 "[ ]" 1
14 1 2 SC H3' 1 2 SC H5 . 3.420 4.770 4.646 4.646 4.646 . 0 0 "[ ]" 1
15 1 2 SC H3' 1 2 SC H6 . 2.170 2.490 2.398 2.398 2.398 . 0 0 "[ ]" 1
16 2 1 C H1' 2 1 C H2' . 2.270 2.980 2.755 2.755 2.755 . 0 0 "[ ]" 1
17 2 1 C H1' 2 1 C H4' . 3.320 3.950 3.284 3.284 3.284 0.036 1 0 "[ ]" 1
18 2 1 C H1' 2 2 C H5 . 2.940 5.600 5.391 5.391 5.391 . 0 0 "[ ]" 1
19 2 1 C H2' 2 2 C H5 . 2.510 3.720 3.629 3.629 3.629 . 0 0 "[ ]" 1
20 2 1 C H3' 2 2 C H5 . 3.040 3.360 3.301 3.301 3.301 . 0 0 "[ ]" 1
21 2 1 C H4' 2 1 C H6 . 3.150 3.830 4.087 4.087 4.087 0.257 1 0 "[ ]" 1
22 2 1 C H5' 2 1 C H6 . 2.300 4.650 3.474 3.474 3.474 . 0 0 "[ ]" 1
23 2 2 C H1' 2 2 C H2' . 2.260 2.600 2.776 2.776 2.776 0.176 1 0 "[ ]" 1
24 2 2 C H2' 2 2 C H5 . 3.850 5.120 5.222 5.222 5.222 0.102 1 0 "[ ]" 1
25 2 2 C H5 2 3 U H6 . 4.080 10.000 5.113 5.113 5.113 . 0 0 "[ ]" 1
26 2 3 U H1' 2 3 U H2' . 2.340 2.700 2.775 2.775 2.775 0.075 1 0 "[ ]" 1
27 2 3 U H1' 2 4 G H8 . 3.350 4.590 4.742 4.742 4.742 0.152 1 0 "[ ]" 1
28 2 3 U H2' 2 3 U H4' . 2.810 3.540 3.673 3.673 3.673 0.133 1 0 "[ ]" 1
29 2 3 U H2' 2 3 U H6 . 3.020 3.450 3.690 3.690 3.690 0.240 1 0 "[ ]" 1
30 2 3 U H2' 2 4 G H1' . 3.350 3.740 3.847 3.847 3.847 0.107 1 0 "[ ]" 1
31 2 3 U H2' 2 4 G H8 . 2.300 2.580 2.160 2.160 2.160 0.140 1 0 "[ ]" 1
32 2 3 U H3 2 4 G H1 . . 7.300 4.802 4.802 4.802 . 0 0 "[ ]" 1
33 2 3 U H3 2 4 G H1' . . 5.790 4.703 4.703 4.703 . 0 0 "[ ]" 1
34 2 4 G H1 2 5 A H1' . . 4.420 4.506 4.506 4.506 0.086 1 0 "[ ]" 1
35 2 4 G H1' 2 4 G H8 . 3.500 3.920 3.794 3.794 3.794 . 0 0 "[ ]" 1
36 2 4 G H1' 2 5 A H8 . 3.160 3.980 4.611 4.611 4.611 0.631 1 1 [+] 1
37 2 5 A H1' 2 5 A H2 . 4.350 4.920 4.761 4.761 4.761 . 0 0 "[ ]" 1
38 2 5 A H1' 2 5 A H8 . 3.380 3.810 3.756 3.756 3.756 . 0 0 "[ ]" 1
39 2 5 A H1' 2 6 C H6 . 3.480 4.750 4.833 4.833 4.833 0.083 1 0 "[ ]" 1
40 2 5 A H2 2 6 C H1' . 2.930 3.470 3.208 3.208 3.208 . 0 0 "[ ]" 1
41 2 5 A H2' 2 6 C H1' . 3.170 4.320 4.037 4.037 4.037 . 0 0 "[ ]" 1
42 2 5 A H2' 2 6 C H5 . 2.800 4.480 3.674 3.674 3.674 . 0 0 "[ ]" 1
43 2 5 A H8 2 6 C H5 . 3.940 4.650 3.932 3.932 3.932 0.008 1 0 "[ ]" 1
44 2 5 A H8 2 6 C H6 . 3.740 5.230 4.969 4.969 4.969 . 0 0 "[ ]" 1
45 2 6 C H1' 2 6 C H6 . 3.230 3.570 3.657 3.657 3.657 0.087 1 0 "[ ]" 1
46 2 6 C Q5' 2 6 C H6 . 2.860 3.570 3.434 3.434 3.434 . 0 0 "[ ]" 1
stop_
save_
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