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 |
|
|
585718 |
2mig   |
19678 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mig
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 45
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 123.237
_Distance_constraint_stats_list.Viol_max 0.810
_Distance_constraint_stats_list.Viol_rms 0.0953
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0274
_Distance_constraint_stats_list.Viol_average_violations_only 0.2201
_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 ARG 5.040 0.810 1 3 "[+ * - 1]"
1 2 LYS 3.968 0.738 5 1 "[ + 1]"
1 3 VAL 1.012 0.471 4 0 "[ . 1]"
1 4 PRO 0.000 0.000 . 0 "[ . 1]"
1 5 THR 0.474 0.316 1 0 "[ . 1]"
1 6 GLY 0.919 0.316 1 0 "[ . 1]"
1 7 SER 0.877 0.286 5 0 "[ . 1]"
1 8 ASN 0.457 0.241 9 0 "[ . 1]"
1 9 PRO 1.178 0.206 5 0 "[ . 1]"
1 10 GLN 0.139 0.078 7 0 "[ . 1]"
1 11 LYS 1.267 0.206 5 0 "[ . 1]"
1 12 ASN 0.000 0.000 . 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 ARG H1 1 1 ARG HB2 3.375 . 4.799 3.233 2.389 3.735 . 0 0 "[ . 1]" 1
2 1 1 ARG H1 1 1 ARG QD 2.794 . 3.770 3.841 1.768 4.580 0.810 1 1 "[+ . 1]" 1
3 1 1 ARG H1 1 1 ARG HG3 3.189 . 4.460 3.558 2.029 4.784 0.324 5 0 "[ . 1]" 1
4 1 1 ARG HA 1 2 LYS H 2.627 . 3.489 2.673 2.133 3.557 0.068 5 0 "[ . 1]" 1
5 1 1 ARG HB2 1 1 ARG HG3 1.979 . 2.468 2.599 2.333 3.017 0.549 5 3 "[* + - 1]" 1
6 1 2 LYS H 1 2 LYS QB 2.905 . 3.960 2.657 2.225 3.206 . 0 0 "[ . 1]" 1
7 1 2 LYS HA 1 2 LYS QB 3.151 . 4.392 2.323 2.174 2.475 . 0 0 "[ . 1]" 1
8 1 2 LYS HA 1 3 VAL H 2.049 . 2.574 2.290 1.972 2.786 0.212 8 0 "[ . 1]" 1
9 1 2 LYS HD2 1 2 LYS HE2 1.841 . 2.265 2.517 2.392 3.003 0.738 5 1 "[ + 1]" 1
10 1 2 LYS HD2 1 2 LYS QG 1.967 . 2.451 2.296 2.164 2.384 . 0 0 "[ . 1]" 1
11 1 2 LYS HD2 1 2 LYS HG3 2.058 . 2.587 2.526 2.312 3.016 0.429 1 0 "[ . 1]" 1
12 1 2 LYS HE2 1 2 LYS HG2 2.300 . 2.961 2.432 2.063 3.078 0.117 4 0 "[ . 1]" 1
13 1 3 VAL H 1 3 VAL HB 2.577 . 3.407 2.556 2.379 2.806 . 0 0 "[ . 1]" 1
14 1 3 VAL H 1 3 VAL MG2 2.576 . 3.405 2.662 1.906 3.876 0.471 4 0 "[ . 1]" 1
15 1 3 VAL HA 1 9 PRO QD 2.347 . 3.036 2.466 1.752 3.172 0.136 3 0 "[ . 1]" 1
16 1 3 VAL HB 1 3 VAL QG 2.742 . 3.682 1.897 1.892 1.898 . 0 0 "[ . 1]" 1
17 1 4 PRO HB2 1 4 PRO QG 2.155 . 2.735 2.193 2.178 2.246 . 0 0 "[ . 1]" 1
18 1 4 PRO QG 1 5 THR H 3.335 . 4.725 2.857 1.990 3.951 . 0 0 "[ . 1]" 1
19 1 4 PRO QG 1 9 PRO HA 4.230 . 6.467 4.556 3.312 5.369 . 0 0 "[ . 1]" 1
20 1 4 PRO QG 1 9 PRO QB 2.372 . 3.075 2.671 2.260 2.913 . 0 0 "[ . 1]" 1
21 1 5 THR H 1 5 THR HA 2.382 . 3.091 2.688 2.590 2.747 . 0 0 "[ . 1]" 1
22 1 5 THR H 1 5 THR MG 2.779 . 3.745 2.865 1.986 3.809 0.064 4 0 "[ . 1]" 1
23 1 5 THR HA 1 6 GLY H 2.367 . 3.067 2.371 2.143 3.383 0.316 1 0 "[ . 1]" 1
24 1 5 THR HB 1 5 THR MG 3.099 . 4.300 2.133 2.132 2.135 . 0 0 "[ . 1]" 1
25 1 5 THR HB 1 6 GLY H 4.614 . 7.275 3.919 1.906 4.424 0.047 3 0 "[ . 1]" 1
26 1 6 GLY H 1 6 GLY HA2 2.490 . 3.265 2.611 2.290 2.896 . 0 0 "[ . 1]" 1
27 1 6 GLY HA2 1 7 SER H 2.496 . 3.275 2.875 2.544 3.561 0.286 5 0 "[ . 1]" 1
28 1 7 SER H 1 7 SER HB2 3.174 . 4.434 2.933 2.508 4.054 . 0 0 "[ . 1]" 1
29 1 7 SER HA 1 8 ASN H 2.467 . 3.228 2.693 2.133 3.469 0.241 9 0 "[ . 1]" 1
30 1 7 SER HB2 1 8 ASN H 3.502 . 5.035 4.251 3.885 4.627 . 0 0 "[ . 1]" 1
31 1 8 ASN H 1 8 ASN HB2 3.293 . 4.649 3.371 2.418 3.947 . 0 0 "[ . 1]" 1
32 1 8 ASN H 1 8 ASN HB3 2.961 . 4.057 3.708 3.071 4.141 0.084 2 0 "[ . 1]" 1
33 1 9 PRO HA 1 11 LYS H 2.253 . 2.888 2.992 2.911 3.094 0.206 5 0 "[ . 1]" 1
34 1 9 PRO QD 1 10 GLN HA 3.756 . 5.520 4.768 4.009 5.276 . 0 0 "[ . 1]" 1
35 1 10 GLN H 1 10 GLN HB2 2.701 . 3.613 3.219 2.529 3.691 0.078 7 0 "[ . 1]" 1
36 1 10 GLN HB3 1 10 GLN HG2 2.471 . 3.234 2.631 2.212 2.995 . 0 0 "[ . 1]" 1
37 1 10 GLN QE 1 10 GLN HG2 3.098 . 4.297 2.762 2.198 3.307 . 0 0 "[ . 1]" 1
38 1 10 GLN QE 1 11 LYS QD 3.255 . 4.579 4.032 3.533 4.333 . 0 0 "[ . 1]" 1
39 1 10 GLN QE 1 11 LYS QE 2.632 . 3.498 3.009 2.251 3.391 . 0 0 "[ . 1]" 1
40 1 10 GLN QE 1 12 ASN HB2 3.111 . 4.321 3.597 2.598 4.141 . 0 0 "[ . 1]" 1
41 1 10 GLN QE 1 12 ASN HB3 3.050 . 4.213 3.588 2.206 4.210 . 0 0 "[ . 1]" 1
42 1 11 LYS H 1 11 LYS HB3 2.992 . 4.111 3.702 3.466 4.219 0.108 10 0 "[ . 1]" 1
43 1 11 LYS HA 1 12 ASN H 3.532 . 5.092 2.952 2.104 3.562 . 0 0 "[ . 1]" 1
44 1 12 ASN HA 1 12 ASN HB2 2.721 . 3.646 2.511 2.379 3.011 . 0 0 "[ . 1]" 1
45 1 12 ASN HA 1 12 ASN HB3 2.941 . 4.022 2.985 2.597 3.032 . 0 0 "[ . 1]" 1
stop_
save_
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