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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654282 |
7d37   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7d37
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 50
_Distance_constraint_stats_list.Viol_count 213
_Distance_constraint_stats_list.Viol_total 634.594
_Distance_constraint_stats_list.Viol_max 1.625
_Distance_constraint_stats_list.Viol_rms 0.2858
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1269
_Distance_constraint_stats_list.Viol_average_violations_only 0.2979
_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 CYS 0.000 0.000 . 0 "[ . 1]"
1 3 GLU 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 6.607 0.629 3 1 "[ + . 1]"
1 5 CYS 10.448 0.448 8 0 "[ . 1]"
1 6 CYS 9.666 0.448 8 0 "[ . 1]"
1 7 ASN 9.788 0.477 10 0 "[ . 1]"
1 8 PRO 26.951 1.625 7 10 [******+**-]
1 9 ALA 31.230 1.625 7 10 [****-*+***]
1 11 THR 16.373 1.194 3 10 [**+*-*****]
1 12 GLY 0.691 0.067 5 0 "[ . 1]"
1 13 CYS 3.863 0.378 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 1 CYS HA 1 1 CYS QB 2.800 . 2.800 2.292 2.226 2.385 . 0 0 "[ . 1]" 1
2 1 1 CYS QB 1 6 CYS QB 4.000 . 4.000 3.009 2.679 3.296 . 0 0 "[ . 1]" 1
3 1 3 GLU HA 1 3 GLU QG 2.800 . 2.800 2.364 2.236 2.663 . 0 0 "[ . 1]" 1
4 1 4 LEU H 1 4 LEU HA 2.800 . 2.800 2.886 2.875 2.900 0.100 7 0 "[ . 1]" 1
5 1 4 LEU HA 1 4 LEU QD 2.800 . 2.800 2.785 2.415 3.429 0.629 3 1 "[ + . 1]" 1
6 1 4 LEU HA 1 4 LEU HG 3.600 . 3.600 2.704 2.390 3.619 0.019 3 0 "[ . 1]" 1
7 1 4 LEU HA 1 5 CYS H 2.800 . 2.800 2.702 2.620 2.798 . 0 0 "[ . 1]" 1
8 1 4 LEU HA 1 5 CYS HA 4.000 . 4.000 4.152 4.141 4.161 0.161 10 0 "[ . 1]" 1
9 1 4 LEU HA 1 5 CYS QB 4.000 . 4.000 4.255 4.236 4.268 0.268 6 0 "[ . 1]" 1
10 1 5 CYS H 1 5 CYS QB 3.600 . 3.600 2.822 2.791 2.837 . 0 0 "[ . 1]" 1
11 1 5 CYS H 1 6 CYS H 3.600 . 3.600 4.033 4.007 4.048 0.448 8 0 "[ . 1]" 1
12 1 5 CYS HA 1 5 CYS QB . . 2.800 2.525 2.521 2.528 . 0 0 "[ . 1]" 1
13 1 5 CYS HA 1 6 CYS H 2.800 . 2.800 2.854 2.833 2.902 0.102 3 0 "[ . 1]" 1
14 1 5 CYS QB 1 6 CYS H . . 2.800 1.711 1.678 1.732 0.122 3 0 "[ . 1]" 1
15 1 5 CYS QB 1 6 CYS HA 3.600 . 3.600 3.662 3.656 3.680 0.080 3 0 "[ . 1]" 1
16 1 5 CYS QB 1 13 CYS H 2.800 . 2.800 2.546 2.377 2.681 . 0 0 "[ . 1]" 1
17 1 5 CYS QB 1 13 CYS HA 2.800 . 2.800 2.462 2.403 2.489 . 0 0 "[ . 1]" 1
18 1 5 CYS QB 1 13 CYS QB 4.000 . 4.000 3.594 3.524 3.651 . 0 0 "[ . 1]" 1
19 1 6 CYS H 1 6 CYS HA 2.800 . 2.800 2.811 2.806 2.813 0.013 2 0 "[ . 1]" 1
20 1 6 CYS H 1 7 ASN H 2.800 . 2.800 2.827 2.816 2.843 0.043 3 0 "[ . 1]" 1
21 1 6 CYS HA 1 6 CYS QB 2.800 . 2.800 2.401 2.352 2.481 . 0 0 "[ . 1]" 1
22 1 6 CYS HA 1 7 ASN H 2.800 . 2.800 2.225 2.203 2.251 . 0 0 "[ . 1]" 1
23 1 6 CYS HA 1 7 ASN HB2 4.000 . 4.000 4.291 4.242 4.342 0.342 7 0 "[ . 1]" 1
24 1 7 ASN H 1 7 ASN HB2 4.000 . 4.000 2.095 2.022 2.138 . 0 0 "[ . 1]" 1
25 1 7 ASN H 1 8 PRO QD 4.000 . 4.000 4.433 4.373 4.477 0.477 10 0 "[ . 1]" 1
26 1 7 ASN HA 1 8 PRO QD 2.800 . 2.800 2.104 2.079 2.123 . 0 0 "[ . 1]" 1
27 1 7 ASN HA 1 8 PRO QG 4.000 . 4.000 4.023 3.997 4.048 0.048 10 0 "[ . 1]" 1
28 1 7 ASN HB2 1 8 PRO QD 4.000 . 4.000 4.204 4.153 4.305 0.305 3 0 "[ . 1]" 1
29 1 7 ASN HB3 1 8 PRO QD 3.600 . 3.600 3.058 2.955 3.276 . 0 0 "[ . 1]" 1
30 1 8 PRO HA 1 8 PRO QD 4.000 . 4.000 3.471 3.459 3.483 . 0 0 "[ . 1]" 1
31 1 8 PRO HA 1 9 ALA H 2.800 . 2.800 2.009 1.992 2.028 . 0 0 "[ . 1]" 1
32 1 8 PRO HA 1 9 ALA HA 3.600 . 3.600 4.053 4.041 4.061 0.461 10 0 "[ . 1]" 1
33 1 8 PRO HA 1 9 ALA MB 5.000 . 5.000 3.781 3.770 3.806 . 0 0 "[ . 1]" 1
34 1 8 PRO QD 1 9 ALA H 2.800 . 2.800 4.382 4.341 4.425 1.625 7 10 [******+**-] 1
35 1 9 ALA H 1 9 ALA HA 2.800 . 2.800 2.141 2.136 2.146 . 0 0 "[ . 1]" 1
36 1 9 ALA HA 1 11 THR H 3.600 . 3.600 4.689 4.574 4.794 1.194 3 10 [**+*-*****] 1
37 1 11 THR H 1 11 THR HA 2.800 . 2.800 2.204 2.195 2.221 . 0 0 "[ . 1]" 1
38 1 11 THR H 1 11 THR HB 3.600 . 3.600 3.552 3.350 3.753 0.153 9 0 "[ . 1]" 1
39 1 11 THR H 1 11 THR MG 3.600 . 3.600 3.699 3.421 3.984 0.384 6 0 "[ . 1]" 1
40 1 11 THR H 1 12 GLY H 2.800 . 2.800 2.814 2.800 2.826 0.026 8 0 "[ . 1]" 1
41 1 11 THR HA 1 11 THR HB 2.800 . 2.800 2.681 2.411 2.949 0.149 6 0 "[ . 1]" 1
42 1 11 THR HA 1 11 THR MG 2.800 . 2.800 2.768 2.281 3.250 0.450 10 0 "[ . 1]" 1
43 1 11 THR HA 1 12 GLY H 3.600 . 3.600 2.140 2.093 2.199 . 0 0 "[ . 1]" 1
44 1 11 THR HA 1 12 GLY QA 4.000 . 4.000 3.739 3.730 3.750 . 0 0 "[ . 1]" 1
45 1 12 GLY H 1 12 GLY QA 2.800 . 2.800 2.465 2.460 2.467 . 0 0 "[ . 1]" 1
46 1 12 GLY H 1 13 CYS H 2.800 . 2.800 1.745 1.733 1.753 0.067 5 0 "[ . 1]" 1
47 1 12 GLY QA 1 13 CYS H 2.800 . 2.800 2.687 2.678 2.698 . 0 0 "[ . 1]" 1
48 1 13 CYS H 1 13 CYS HA 2.800 . 2.800 2.266 2.263 2.269 . 0 0 "[ . 1]" 1
49 1 13 CYS H 1 13 CYS QB 2.800 . 2.800 3.131 3.104 3.178 0.378 7 0 "[ . 1]" 1
50 1 13 CYS HA 1 13 CYS QB 2.800 . 2.800 2.495 2.471 2.509 . 0 0 "[ . 1]" 1
stop_
save_
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