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 |
|
|
623739 |
6be9   |
30356 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6be9
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 26
_Distance_constraint_stats_list.Viol_count 128
_Distance_constraint_stats_list.Viol_total 661.780
_Distance_constraint_stats_list.Viol_max 0.812
_Distance_constraint_stats_list.Viol_rms 0.1488
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0636
_Distance_constraint_stats_list.Viol_average_violations_only 0.2585
_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 3 ASN 23.917 0.812 12 17 "[****** * -*+ *******]"
1 4 ASP 9.227 0.783 3 8 "[ *+*. - * ** * 2]"
1 5 THR 3.319 0.812 12 2 "[ . 1 + . - 2]"
1 7 DPR 8.196 0.307 15 0 "[ . 1 . 2]"
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 3 ASN H 1 3 ASN HB2 4.500 2.900 6.100 2.724 2.411 3.480 0.489 9 0 "[ . 1 . 2]" 1
2 1 3 ASN H 1 3 ASN HB3 4.500 2.900 6.100 3.508 2.520 3.953 0.380 17 0 "[ . 1 . 2]" 1
3 1 3 ASN H 1 3 ASN HD21 4.500 2.900 6.100 4.390 3.017 5.570 . 0 0 "[ . 1 . 2]" 1
4 1 3 ASN H 1 4 ASP H 4.500 2.900 6.100 2.741 2.117 4.401 0.783 3 8 "[ *+*. - * ** * 2]" 1
5 1 3 ASN H 1 4 ASP HB2 4.500 2.900 6.100 5.043 4.286 6.407 0.307 9 0 "[ . 1 . 2]" 1
6 1 3 ASN HB2 1 3 ASN HD21 4.500 2.900 6.100 3.142 2.115 3.792 0.785 6 5 "[*- .+ * 1 *. 2]" 1
7 1 3 ASN HB2 1 4 ASP H 3.200 . 4.400 2.984 2.159 4.177 . 0 0 "[ . 1 . 2]" 1
8 1 3 ASN HB3 1 3 ASN HD21 4.500 2.900 6.100 2.875 2.195 3.725 0.705 5 5 "[ + ** . *-]" 1
9 1 3 ASN HB3 1 4 ASP H 3.200 . 4.400 3.298 2.021 4.148 . 0 0 "[ . 1 . 2]" 1
10 1 3 ASN HB3 1 5 THR H 4.500 2.900 6.100 5.953 5.165 6.912 0.812 12 2 "[ . 1 + . - 2]" 1
11 1 4 ASP H 1 4 ASP HB2 3.200 . 4.400 2.664 2.248 3.402 . 0 0 "[ . 1 . 2]" 1
12 1 4 ASP H 1 4 ASP HB3 3.200 . 4.400 2.671 2.163 3.573 . 0 0 "[ . 1 . 2]" 1
13 1 4 ASP H 1 5 THR H 3.200 . 4.400 4.224 3.206 4.657 0.257 9 0 "[ . 1 . 2]" 1
14 1 4 ASP HB2 1 5 THR H 4.500 2.900 6.100 4.343 4.095 4.646 . 0 0 "[ . 1 . 2]" 1
15 1 5 THR H 1 5 THR HB 4.500 2.900 6.100 3.683 2.994 4.067 . 0 0 "[ . 1 . 2]" 1
16 1 7 DPR HA 1 7 DPR HB2 4.500 2.900 6.100 2.880 2.603 3.065 0.297 14 0 "[ . 1 . 2]" 1
17 1 7 DPR HA 1 7 DPR HB3 3.200 . 4.400 2.304 2.177 2.475 . 0 0 "[ . 1 . 2]" 1
18 1 7 DPR HA 1 7 DPR HG3 4.500 2.900 6.100 3.414 2.659 4.094 0.241 15 0 "[ . 1 . 2]" 1
19 1 7 DPR HB2 1 7 DPR HD2 4.500 2.900 6.100 3.461 2.668 4.215 0.232 15 0 "[ . 1 . 2]" 1
20 1 7 DPR HB2 1 7 DPR HD3 4.500 2.900 6.100 3.859 3.690 3.989 . 0 0 "[ . 1 . 2]" 1
21 1 7 DPR HB3 1 7 DPR HD2 4.500 2.900 6.100 3.897 3.717 4.130 . 0 0 "[ . 1 . 2]" 1
22 1 7 DPR HB3 1 7 DPR HD3 4.500 2.900 6.100 3.543 2.596 4.232 0.304 8 0 "[ . 1 . 2]" 1
23 1 7 DPR HD2 1 7 DPR HG2 3.500 2.300 4.700 2.382 2.210 2.526 0.090 2 0 "[ . 1 . 2]" 1
24 1 7 DPR HD2 1 7 DPR HG3 4.500 2.900 6.100 2.890 2.649 3.106 0.251 3 0 "[ . 1 . 2]" 1
25 1 7 DPR HD3 1 7 DPR HG2 4.500 2.900 6.100 2.843 2.593 3.060 0.307 15 0 "[ . 1 . 2]" 1
26 1 7 DPR HD3 1 7 DPR HG3 3.500 2.300 4.700 2.325 2.041 2.570 0.259 13 0 "[ . 1 . 2]" 1
stop_
save_
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