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 |
|
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570117 |
2mfm   |
19555 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfm
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 33
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 61.759
_Distance_constraint_stats_list.Viol_max 0.952
_Distance_constraint_stats_list.Viol_rms 0.0966
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0187
_Distance_constraint_stats_list.Viol_average_violations_only 0.1470
_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 ALA 0.000 0.000 . 0 "[ . 1]"
1 2 PHE 1.415 0.413 3 0 "[ . 1]"
1 3 ARG 0.062 0.033 9 0 "[ . 1]"
1 5 THR 0.064 0.064 4 0 "[ . 1]"
1 6 ALA 0.000 0.000 . 0 "[ . 1]"
1 7 PRO 3.000 0.826 2 2 "[ + . - 1]"
1 8 GLY 1.294 0.952 8 1 "[ . + 1]"
1 9 HIS 0.039 0.026 6 0 "[ . 1]"
1 10 SER 0.039 0.026 6 0 "[ . 1]"
1 12 GLY 1.069 0.712 8 1 "[ . + 1]"
1 13 VAL 1.298 0.952 8 1 "[ . + 1]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 HIS 2.166 0.826 2 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 ALA HA 1 1 ALA MB 2.295 . 2.953 2.128 2.125 2.131 . 0 0 "[ . 1]" 1
2 1 1 ALA HA 1 2 PHE H 2.776 . 3.739 2.735 2.177 3.581 . 0 0 "[ . 1]" 1
3 1 2 PHE H 1 2 PHE HB3 2.728 . 3.658 3.746 3.346 4.071 0.413 3 0 "[ . 1]" 1
4 1 2 PHE HA 1 3 ARG H 2.168 . 2.755 2.418 2.124 2.784 0.029 4 0 "[ . 1]" 1
5 1 2 PHE HB3 1 3 ARG H 4.899 . 7.899 3.751 2.131 4.630 . 0 0 "[ . 1]" 1
6 1 2 PHE HB3 1 5 THR H 3.634 . 5.285 4.249 3.381 5.349 0.064 4 0 "[ . 1]" 1
7 1 3 ARG H 1 3 ARG QB 2.781 . 3.748 2.421 2.351 2.474 . 0 0 "[ . 1]" 1
8 1 3 ARG H 1 3 ARG HG3 2.211 . 2.822 2.412 2.208 2.737 . 0 0 "[ . 1]" 1
9 1 3 ARG HA 1 3 ARG QB 3.138 . 4.369 2.376 2.354 2.414 . 0 0 "[ . 1]" 1
10 1 3 ARG HA 1 5 THR H 1.992 . 6.000 3.727 3.474 3.937 . 0 0 "[ . 1]" 1
11 1 3 ARG HA 1 8 GLY H 2.563 . 6.000 5.583 5.412 6.033 0.033 9 0 "[ . 1]" 1
12 1 5 THR H 1 5 THR HB 4.017 . 6.034 3.200 2.622 3.847 . 0 0 "[ . 1]" 1
13 1 5 THR H 1 5 THR HB 3.359 . 4.770 3.051 2.603 3.511 . 0 0 "[ . 1]" 1
14 1 5 THR HA 1 5 THR MG 3.709 . 5.428 2.501 2.267 3.228 . 0 0 "[ . 1]" 1
15 1 5 THR HA 1 6 ALA H 2.118 . 2.679 2.199 2.127 2.304 . 0 0 "[ . 1]" 1
16 1 5 THR HB 1 5 THR MG 2.817 . 3.809 2.134 2.131 2.138 . 0 0 "[ . 1]" 1
17 1 6 ALA H 1 6 ALA MB 2.130 . 6.000 2.851 2.797 2.935 . 0 0 "[ . 1]" 1
18 1 6 ALA HA 1 6 ALA MB 3.241 . 4.554 2.132 2.125 2.136 . 0 0 "[ . 1]" 1
19 1 7 PRO HB3 1 7 PRO HG3 1.853 . 2.282 2.306 2.260 2.323 0.041 10 0 "[ . 1]" 1
20 1 7 PRO HB3 1 12 GLY H 3.103 . 4.307 3.453 1.993 5.019 0.712 8 1 "[ . + 1]" 1
21 1 7 PRO HD2 1 7 PRO HG2 2.900 . 3.951 2.317 2.282 2.335 . 0 0 "[ . 1]" 1
22 1 7 PRO HD3 1 7 PRO HG2 2.875 . 3.908 2.778 2.667 2.996 . 0 0 "[ . 1]" 1
23 1 7 PRO HG3 1 12 GLY H 2.723 . 6.000 5.069 3.524 6.203 0.203 3 0 "[ . 1]" 1
24 1 7 PRO HG3 1 15 HIS H 3.240 . 6.000 5.817 4.063 6.826 0.826 2 1 "[ + . 1]" 1
25 1 8 GLY H 1 8 GLY HA2 2.540 . 3.346 2.909 2.789 2.941 . 0 0 "[ . 1]" 1
26 1 8 GLY HA2 1 13 VAL H 2.778 . 6.000 5.868 5.005 6.952 0.952 8 1 "[ . + 1]" 1
27 1 9 HIS HB2 1 10 SER H 3.621 . 5.260 3.185 1.979 4.043 0.003 10 0 "[ . 1]" 1
28 1 9 HIS HB3 1 10 SER H 3.980 . 5.960 2.692 1.974 3.592 0.026 6 0 "[ . 1]" 1
29 1 12 GLY H 1 12 GLY QA 2.233 . 2.856 2.419 2.256 2.501 . 0 0 "[ . 1]" 1
30 1 12 GLY QA 1 15 HIS H 2.226 . 2.845 2.778 2.551 2.902 0.057 2 0 "[ . 1]" 1
31 1 13 VAL H 1 13 VAL HB 2.744 . 3.685 3.077 2.555 3.702 0.017 1 0 "[ . 1]" 1
32 1 13 VAL HA 1 14 GLY H 4.037 . 6.074 3.148 2.246 3.554 . 0 0 "[ . 1]" 1
33 1 15 HIS H 1 15 HIS HB3 2.801 . 3.782 3.064 2.467 4.065 0.283 9 0 "[ . 1]" 1
stop_
save_
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