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 |
|
|
573513 |
2md6   |
19476 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2md6
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 36
_Distance_constraint_stats_list.Viol_count 280
_Distance_constraint_stats_list.Viol_total 318.116
_Distance_constraint_stats_list.Viol_max 0.254
_Distance_constraint_stats_list.Viol_rms 0.0572
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0393
_Distance_constraint_stats_list.Viol_average_violations_only 0.0757
_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 GLU 1.275 0.120 6 0 "[ . 1 .]"
1 3 CYS 3.050 0.194 2 0 "[ . 1 .]"
1 4 CYS 2.317 0.184 8 0 "[ . 1 .]"
1 5 SER 0.865 0.069 3 0 "[ . 1 .]"
1 6 ASN 2.105 0.106 14 0 "[ . 1 .]"
1 7 PRO 3.353 0.131 9 0 "[ . 1 .]"
1 9 CYS 0.142 0.035 1 0 "[ . 1 .]"
1 10 ARG 4.110 0.192 9 0 "[ . 1 .]"
1 11 THR 0.154 0.030 13 0 "[ . 1 .]"
1 12 ASN 0.103 0.042 13 0 "[ . 1 .]"
1 13 HIS 9.611 0.254 6 0 "[ . 1 .]"
1 14 PRO 1.591 0.137 8 0 "[ . 1 .]"
1 15 GLU 0.342 0.070 2 0 "[ . 1 .]"
1 16 VAL 0.566 0.086 7 0 "[ . 1 .]"
1 17 CYS 0.794 0.085 13 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 GLU HA 1 1 GLU QB 3.300 2.600 4.000 2.515 2.480 2.574 0.120 6 0 "[ . 1 .]" 1
2 1 3 CYS HA 1 3 CYS QB 3.200 2.600 3.600 2.424 2.406 2.436 0.194 2 0 "[ . 1 .]" 1
3 1 3 CYS HA 1 17 CYS QB 4.000 3.200 4.800 4.756 4.425 4.885 0.085 13 0 "[ . 1 .]" 1
4 1 3 CYS QB 1 14 PRO HA 3.800 3.000 5.300 4.840 4.363 5.330 0.030 13 0 "[ . 1 .]" 1
5 1 4 CYS HA 1 4 CYS QB 3.300 2.600 3.800 2.512 2.416 2.562 0.184 8 0 "[ . 1 .]" 1
6 1 4 CYS HA 1 10 ARG HA 3.600 2.900 4.300 4.265 3.992 4.419 0.119 9 0 "[ . 1 .]" 1
7 1 4 CYS HA 1 10 ARG QB 3.800 3.000 4.100 3.093 2.898 3.639 0.102 8 0 "[ . 1 .]" 1
8 1 4 CYS HA 1 10 ARG QG 3.900 . 4.700 2.583 2.214 3.249 . 0 0 "[ . 1 .]" 1
9 1 4 CYS QB 1 17 CYS HA 4.600 3.100 5.300 4.375 3.122 5.100 . 0 0 "[ . 1 .]" 1
10 1 5 SER HA 1 5 SER QB 2.900 2.300 3.500 2.245 2.231 2.343 0.069 3 0 "[ . 1 .]" 1
11 1 6 ASN HA 1 7 PRO QD 2.700 2.300 3.200 2.236 2.202 2.259 0.098 15 0 "[ . 1 .]" 1
12 1 6 ASN HA 1 7 PRO QG 4.300 3.400 5.200 4.135 4.083 4.193 . 0 0 "[ . 1 .]" 1
13 1 6 ASN QB 1 7 PRO QD 4.500 3.600 5.300 3.529 3.494 3.582 0.106 14 0 "[ . 1 .]" 1
14 1 6 ASN QB 1 9 CYS QB 3.900 3.100 4.700 3.391 3.065 4.179 0.035 1 0 "[ . 1 .]" 1
15 1 7 PRO HA 1 10 ARG QB 3.500 2.800 4.200 2.712 2.669 2.760 0.131 9 0 "[ . 1 .]" 1
16 1 7 PRO HA 1 10 ARG QG 4.400 3.500 5.300 4.727 4.536 4.911 . 0 0 "[ . 1 .]" 1
17 1 9 CYS HA 1 9 CYS QB 2.900 2.300 3.500 2.319 2.292 2.356 0.008 14 0 "[ . 1 .]" 1
18 1 9 CYS HA 1 12 ASN QB 3.800 3.000 4.600 3.407 2.985 4.548 0.015 1 0 "[ . 1 .]" 1
19 1 10 ARG HA 1 13 HIS QB 4.400 3.500 5.300 5.378 5.252 5.492 0.192 9 0 "[ . 1 .]" 1
20 1 10 ARG HA 1 17 CYS QB 4.100 3.300 4.900 4.311 3.263 4.947 0.047 1 0 "[ . 1 .]" 1
21 1 10 ARG QG 1 11 THR HA 4.600 3.700 5.500 3.768 3.670 4.056 0.030 13 0 "[ . 1 .]" 1
22 1 10 ARG QG 1 17 CYS QB 3.900 3.100 4.700 3.676 3.033 4.243 0.067 4 0 "[ . 1 .]" 1
23 1 12 ASN HA 1 14 PRO QD 4.300 3.400 5.200 3.770 3.509 4.310 . 0 0 "[ . 1 .]" 1
24 1 12 ASN QB 1 13 HIS HD2 3.300 2.600 4.000 3.639 2.644 4.042 0.042 13 0 "[ . 1 .]" 1
25 1 13 HIS HA 1 13 HIS QB 3.300 2.600 3.600 2.361 2.346 2.385 0.254 6 0 "[ . 1 .]" 1
26 1 13 HIS HA 1 13 HIS HD2 3.800 3.000 4.600 4.593 4.407 4.658 0.058 2 0 "[ . 1 .]" 1
27 1 13 HIS HA 1 13 HIS HE1 5.000 4.000 6.000 6.125 6.079 6.162 0.162 8 0 "[ . 1 .]" 1
28 1 13 HIS HA 1 14 PRO QD 3.200 2.600 3.400 2.527 2.463 2.569 0.137 8 0 "[ . 1 .]" 1
29 1 13 HIS HA 1 15 GLU QB 4.200 3.400 5.000 4.973 4.684 5.070 0.070 2 0 "[ . 1 .]" 1
30 1 13 HIS QB 1 13 HIS HD2 3.000 . 3.600 2.789 2.279 3.201 . 0 0 "[ . 1 .]" 1
31 1 13 HIS QB 1 14 PRO QD 4.700 3.800 5.600 4.091 4.073 4.114 . 0 0 "[ . 1 .]" 1
32 1 13 HIS QB 1 16 VAL HB 4.100 3.300 4.900 4.298 3.214 4.931 0.086 7 0 "[ . 1 .]" 1
33 1 13 HIS HD2 1 16 VAL HB 4.500 3.600 5.400 5.291 4.793 5.466 0.066 7 0 "[ . 1 .]" 1
34 1 13 HIS HE1 1 14 PRO HA 4.500 3.600 5.400 5.382 5.069 5.475 0.075 3 0 "[ . 1 .]" 1
35 1 15 GLU HA 1 15 GLU QB 2.800 2.300 3.400 2.356 2.288 2.446 0.012 2 0 "[ . 1 .]" 1
36 1 16 VAL HA 1 16 VAL HB 3.200 2.600 3.800 3.022 2.983 3.040 . 0 0 "[ . 1 .]" 1
stop_
save_
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