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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396183 |
1sbu   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sbu
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 39
_Distance_constraint_stats_list.Viol_count 259
_Distance_constraint_stats_list.Viol_total 399.052
_Distance_constraint_stats_list.Viol_max 1.624
_Distance_constraint_stats_list.Viol_rms 0.1967
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1023
_Distance_constraint_stats_list.Viol_average_violations_only 0.1541
_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 PHE 1.456 0.067 7 0 "[ . 1]"
1 3 ALA 7.969 0.720 7 10 [****-*+***]
1 4 SER 2.206 0.407 9 0 "[ . 1]"
1 5 LEU 6.448 0.615 8 1 "[ . + 1]"
1 7 ILE 7.968 0.598 1 9 "[+****- ***]"
1 8 LEU 9.561 1.624 4 9 [***+**-**1]
1 9 LYS 4.065 0.251 1 0 "[ . 1]"
1 10 ASN 2.102 0.302 10 0 "[ . 1]"
1 11 GLY 0.889 0.205 5 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 2 PHE H 1 2 PHE HA 3.204 2.621 3.204 2.951 2.933 2.970 . 0 0 "[ . 1]" 1
2 1 2 PHE H 1 2 PHE HB2 3.327 2.722 3.327 3.320 3.283 3.351 0.024 7 0 "[ . 1]" 1
3 1 2 PHE H 1 2 PHE HB3 3.288 2.690 3.288 3.329 3.317 3.355 0.067 2 0 "[ . 1]" 1
4 1 2 PHE H 1 3 ALA H 3.120 2.597 3.120 3.171 3.158 3.184 0.064 2 0 "[ . 1]" 1
5 1 2 PHE HA 1 3 ALA H 2.600 2.272 2.600 2.224 2.205 2.241 0.067 7 0 "[ . 1]" 1
6 1 3 ALA H 1 3 ALA MB 3.714 3.400 3.714 2.724 2.680 2.763 0.720 7 10 [****-*+***] 1
7 1 3 ALA HA 1 4 SER H 3.133 2.221 3.133 2.204 2.178 2.269 0.043 8 0 "[ . 1]" 1
8 1 4 SER H 1 4 SER HA 3.133 2.221 3.133 2.970 2.903 3.027 . 0 0 "[ . 1]" 1
9 1 4 SER H 1 4 SER QB 3.546 2.902 3.546 2.890 2.495 3.280 0.407 9 0 "[ . 1]" 1
10 1 4 SER HA 1 4 SER QB 2.829 2.314 2.829 2.313 2.187 2.447 0.127 6 0 "[ . 1]" 1
11 1 4 SER HA 1 5 LEU H 2.334 2.106 2.334 2.184 2.130 2.215 . 0 0 "[ . 1]" 1
12 1 4 SER QB 1 5 LEU H 3.859 3.157 3.859 3.316 3.017 3.594 0.140 5 0 "[ . 1]" 1
13 1 5 LEU H 1 5 LEU HA 3.333 2.248 3.333 2.916 2.743 2.988 . 0 0 "[ . 1]" 1
14 1 5 LEU H 1 5 LEU QB 2.815 2.303 2.815 2.253 2.242 2.271 0.061 10 0 "[ . 1]" 1
15 1 5 LEU H 1 5 LEU HG 3.650 2.900 3.650 2.993 2.891 3.729 0.079 8 0 "[ . 1]" 1
16 1 5 LEU HA 1 5 LEU QB 3.229 2.642 3.229 2.533 2.518 2.548 0.124 2 0 "[ . 1]" 1
17 1 5 LEU HA 1 5 LEU MD2 3.220 2.640 3.220 2.404 2.213 3.835 0.615 8 1 "[ . + 1]" 1
18 1 5 LEU HA 1 5 LEU HG 3.129 2.429 3.129 2.708 2.415 2.811 0.014 8 0 "[ . 1]" 1
19 1 5 LEU HA 1 7 ILE H 3.600 3.000 3.600 3.620 3.599 3.641 0.041 8 0 "[ . 1]" 1
20 1 7 ILE H 1 7 ILE HB 2.607 2.400 2.607 2.358 2.348 2.377 0.052 7 0 "[ . 1]" 1
21 1 7 ILE H 1 7 ILE MG 4.270 3.550 4.270 3.709 3.699 3.720 . 0 0 "[ . 1]" 1
22 1 7 ILE HA 1 7 ILE HB 3.624 2.747 3.624 3.088 3.071 3.115 . 0 0 "[ . 1]" 1
23 1 7 ILE HA 1 7 ILE QG . 2.745 3.366 2.689 2.448 2.993 0.297 4 0 "[ . 1]" 1
24 1 7 ILE HA 1 7 ILE MG 3.554 3.109 3.554 2.560 2.511 2.644 0.598 1 9 "[+****- ***]" 1
25 1 7 ILE HA 1 8 LEU H 2.160 2.004 2.160 2.200 2.174 2.268 0.108 2 0 "[ . 1]" 1
26 1 8 LEU H 1 8 LEU HA 2.788 2.543 2.788 2.848 2.765 2.913 0.125 7 0 "[ . 1]" 1
27 1 8 LEU H 1 8 LEU QB 2.786 2.279 2.786 2.257 2.240 2.341 0.039 5 0 "[ . 1]" 1
28 1 8 LEU H 1 8 LEU QD 3.751 3.400 3.751 2.665 1.776 2.967 1.624 4 9 [***+**-**1] 1
29 1 8 LEU H 1 8 LEU HG 3.136 2.605 3.136 2.716 2.484 3.258 0.122 2 0 "[ . 1]" 1
30 1 8 LEU HA 1 8 LEU QB 2.900 2.500 2.900 2.455 2.376 2.483 0.124 10 0 "[ . 1]" 1
31 1 8 LEU HA 1 9 LYS H 2.386 2.106 2.386 2.202 2.127 2.377 . 0 0 "[ . 1]" 1
32 1 9 LYS H 1 9 LYS QB 3.372 2.759 3.372 2.585 2.508 2.888 0.251 1 0 "[ . 1]" 1
33 1 9 LYS H 1 9 LYS QG 4.963 4.061 4.963 4.255 4.196 4.382 . 0 0 "[ . 1]" 1
34 1 9 LYS HA 1 9 LYS QB 3.116 2.550 3.116 2.391 2.363 2.413 0.187 1 0 "[ . 1]" 1
35 1 9 LYS HA 1 10 ASN H 2.643 2.401 2.643 2.341 2.314 2.385 0.087 6 0 "[ . 1]" 1
36 1 10 ASN H 1 10 ASN HA 2.959 2.780 2.959 2.961 2.725 3.010 0.055 10 0 "[ . 1]" 1
37 1 10 ASN H 1 10 ASN HB2 2.959 2.780 2.959 2.809 2.706 3.238 0.279 7 0 "[ . 1]" 1
38 1 10 ASN H 1 10 ASN HB3 2.959 2.780 2.959 2.794 2.739 3.261 0.302 10 0 "[ . 1]" 1
39 1 11 GLY H 1 11 GLY QA 3.101 2.537 3.101 2.483 2.332 2.608 0.205 5 0 "[ . 1]" 1
stop_
save_
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