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 |
|
|
582962 |
2mj1   |
19701 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mj1
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 19
_Distance_constraint_stats_list.Viol_count 58
_Distance_constraint_stats_list.Viol_total 49.696
_Distance_constraint_stats_list.Viol_max 0.488
_Distance_constraint_stats_list.Viol_rms 0.0561
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0216
_Distance_constraint_stats_list.Viol_average_violations_only 0.0779
_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 VAL 0.570 0.185 7 0 "[ . 1 ]"
1 3 PHE 2.085 0.488 6 0 "[ . 1 ]"
1 4 PHE 1.468 0.488 6 0 "[ . 1 ]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 7 ASP 0.609 0.211 9 0 "[ . 1 ]"
1 8 VAL 0.498 0.140 9 0 "[ . 1 ]"
1 9 GLY 0.110 0.091 10 0 "[ . 1 ]"
1 10 SER 0.122 0.122 10 0 "[ . 1 ]"
1 11 ASN 0.920 0.175 7 0 "[ . 1 ]"
1 12 LYS 0.344 0.090 9 0 "[ . 1 ]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 14 ALA 0.671 0.122 10 0 "[ . 1 ]"
1 15 ILE 0.745 0.175 7 0 "[ . 1 ]"
1 16 ILE 0.344 0.090 9 0 "[ . 1 ]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 18 LEU 0.549 0.083 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 14 ALA HA 1 18 LEU H 4.000 3.600 4.400 3.550 3.517 3.575 0.083 9 0 "[ . 1 ]" 1
2 1 12 LYS HA 1 16 ILE H 4.000 3.600 4.400 3.632 3.510 3.820 0.090 9 0 "[ . 1 ]" 1
3 1 11 ASN HA 1 15 ILE H 4.000 3.600 4.400 4.224 3.782 4.575 0.175 7 0 "[ . 1 ]" 1
4 1 10 SER HA 1 14 ALA H 4.000 3.600 4.400 3.987 3.687 4.522 0.122 10 0 "[ . 1 ]" 1
5 1 7 ASP HA 1 11 ASN H 4.000 3.600 4.400 3.661 3.555 4.096 0.045 9 0 "[ . 1 ]" 1
6 1 4 PHE HA 1 8 VAL H 4.000 3.600 4.400 3.578 3.460 3.707 0.140 9 0 "[ . 1 ]" 1
7 1 3 PHE HA 1 7 ASP H 4.000 3.600 4.400 4.162 3.730 4.611 0.211 9 0 "[ . 1 ]" 1
8 1 16 ILE HA 1 17 GLY H 3.500 3.100 4.000 3.527 3.494 3.543 . 0 0 "[ . 1 ]" 1
9 1 15 ILE HA 1 16 ILE H 3.500 3.100 4.000 3.541 3.509 3.588 . 0 0 "[ . 1 ]" 1
10 1 14 ALA HA 1 15 ILE H 3.500 3.100 4.000 3.578 3.548 3.599 . 0 0 "[ . 1 ]" 1
11 1 12 LYS HA 1 13 GLY H 3.500 3.100 4.000 3.554 3.533 3.570 . 0 0 "[ . 1 ]" 1
12 1 11 ASN HA 1 12 LYS H 3.500 . 4.000 3.165 2.710 3.582 . 0 0 "[ . 1 ]" 1
13 1 8 VAL HA 1 9 GLY H 3.500 3.100 4.000 3.386 3.009 3.504 0.091 10 0 "[ . 1 ]" 1
14 1 7 ASP HA 1 8 VAL H 3.500 3.100 4.000 3.477 3.371 3.521 . 0 0 "[ . 1 ]" 1
15 1 6 GLU HA 1 7 ASP H 3.500 3.100 4.000 3.551 3.513 3.623 . 0 0 "[ . 1 ]" 1
16 1 5 ALA HA 1 6 GLU H 3.500 3.100 4.000 3.484 3.458 3.531 . 0 0 "[ . 1 ]" 1
17 1 4 PHE HA 1 5 ALA H 3.500 3.100 4.000 3.563 3.546 3.582 . 0 0 "[ . 1 ]" 1
18 1 3 PHE HA 1 4 PHE H 3.500 3.100 4.000 3.198 2.612 3.591 0.488 6 0 "[ . 1 ]" 1
19 1 2 VAL HA 1 3 PHE H 3.500 3.100 4.000 3.267 2.915 3.600 0.185 7 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 14
_Distance_constraint_stats_list.Viol_count 148
_Distance_constraint_stats_list.Viol_total 173.307
_Distance_constraint_stats_list.Viol_max 0.213
_Distance_constraint_stats_list.Viol_rms 0.0593
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1023
_Distance_constraint_stats_list.Viol_average_violations_only 0.1065
_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 3 PHE 1.569 0.158 11 0 "[ . 1 ]"
1 4 PHE 2.316 0.175 9 0 "[ . 1 ]"
1 7 ASP 3.431 0.202 7 0 "[ . 1 ]"
1 8 VAL 2.316 0.175 9 0 "[ . 1 ]"
1 10 SER 2.780 0.213 1 0 "[ . 1 ]"
1 11 ASN 3.944 0.202 7 0 "[ . 1 ]"
1 12 LYS 2.882 0.212 6 0 "[ . 1 ]"
1 14 ALA 5.043 0.213 1 0 "[ . 1 ]"
1 15 ILE 2.083 0.199 4 0 "[ . 1 ]"
1 16 ILE 2.882 0.212 6 0 "[ . 1 ]"
1 18 LEU 2.263 0.167 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 14 ALA O 1 18 LEU H 1.200 . 1.700 1.751 1.713 1.786 0.086 9 0 "[ . 1 ]" 2
2 1 12 LYS O 1 16 ILE H 1.200 . 1.700 1.777 1.735 1.824 0.124 9 0 "[ . 1 ]" 2
3 1 11 ASN O 1 15 ILE H 1.200 . 1.700 1.715 1.676 1.748 0.048 3 0 "[ . 1 ]" 2
4 1 10 SER O 1 14 ALA H 1.200 . 1.700 1.799 1.741 1.838 0.138 1 0 "[ . 1 ]" 2
5 1 7 ASP O 1 11 ASN H 1.200 . 1.700 1.763 1.707 1.833 0.133 11 0 "[ . 1 ]" 2
6 1 4 PHE O 1 8 VAL H 1.200 . 1.700 1.791 1.760 1.870 0.170 7 0 "[ . 1 ]" 2
7 1 3 PHE O 1 7 ASP H 1.200 . 1.700 1.706 1.659 1.744 0.044 6 0 "[ . 1 ]" 2
8 1 14 ALA O 1 18 LEU N 2.000 . 2.500 2.655 2.627 2.667 0.167 7 0 "[ . 1 ]" 2
9 1 12 LYS O 1 16 ILE N 2.000 . 2.500 2.685 2.632 2.712 0.212 6 0 "[ . 1 ]" 2
10 1 11 ASN O 1 15 ILE N 2.000 . 2.500 2.670 2.639 2.699 0.199 4 0 "[ . 1 ]" 2
11 1 10 SER O 1 14 ALA N 2.000 . 2.500 2.654 2.581 2.713 0.213 1 0 "[ . 1 ]" 2
12 1 7 ASP O 1 11 ASN N 2.000 . 2.500 2.606 2.524 2.702 0.202 7 0 "[ . 1 ]" 2
13 1 4 PHE O 1 8 VAL N 2.000 . 2.500 2.620 2.560 2.675 0.175 9 0 "[ . 1 ]" 2
14 1 3 PHE O 1 7 ASP N 2.000 . 2.500 2.629 2.597 2.658 0.158 11 0 "[ . 1 ]" 2
stop_
save_
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