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 |
|
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589638 |
2mzx   |
25505 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mzx
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 49
_Distance_constraint_stats_list.Viol_count 104
_Distance_constraint_stats_list.Viol_total 527.845
_Distance_constraint_stats_list.Viol_max 1.821
_Distance_constraint_stats_list.Viol_rms 0.2413
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0890
_Distance_constraint_stats_list.Viol_average_violations_only 0.4614
_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 GLN 2.706 0.459 11 0 "[ . 1 ]"
1 2 TYR 5.639 0.571 7 7 "[ **. +*-**]"
1 3 GLN 8.403 0.571 7 7 "[ **. +*-**]"
1 4 PHE 0.017 0.017 8 0 "[ . 1 ]"
1 5 TRP 6.294 0.506 8 2 "[- . + 1 ]"
1 6 LYS 9.977 0.506 8 2 "[- . + 1 ]"
1 7 ASN 24.060 1.821 10 11 [****-****+*]
1 8 PHE 9.228 0.926 8 3 "[ * . +-1 ]"
1 9 GLN 6.804 0.463 5 0 "[ . 1 ]"
1 10 THR 19.421 1.821 10 11 [****-****+*]
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 GLN HB2 1 2 TYR H 3.749 . 4.874 4.165 3.466 4.603 . 0 0 "[ . 1 ]" 1
2 1 1 GLN HB2 1 3 GLN H 4.581 . 5.955 6.037 5.281 6.414 0.459 11 0 "[ . 1 ]" 1
3 1 1 GLN HB3 1 2 TYR H 3.606 . 4.688 4.302 3.676 4.562 . 0 0 "[ . 1 ]" 1
4 1 1 GLN QG 1 2 TYR H 3.937 . 5.118 3.615 2.774 4.432 . 0 0 "[ . 1 ]" 1
5 1 2 TYR H 1 2 TYR HA 2.406 . 3.128 2.980 2.943 3.005 . 0 0 "[ . 1 ]" 1
6 1 2 TYR H 1 2 TYR QB 2.765 . 3.595 2.774 2.105 3.032 . 0 0 "[ . 1 ]" 1
7 1 2 TYR HA 1 3 GLN H 2.329 . 3.028 3.540 3.402 3.599 0.571 7 7 "[ **. +*-**]" 1
8 1 2 TYR QB 1 3 GLN H 3.087 . 4.013 3.177 2.409 3.730 . 0 0 "[ . 1 ]" 1
9 1 2 TYR QB 1 4 PHE H 4.143 . 5.386 4.672 4.406 5.135 . 0 0 "[ . 1 ]" 1
10 1 2 TYR QB 1 5 TRP H 4.312 . 5.606 4.925 4.181 5.516 . 0 0 "[ . 1 ]" 1
11 1 3 GLN H 1 3 GLN HB2 2.730 . 3.549 3.474 3.380 3.581 0.032 7 0 "[ . 1 ]" 1
12 1 3 GLN H 1 3 GLN QG 3.080 . 4.004 3.239 2.550 3.586 . 0 0 "[ . 1 ]" 1
13 1 3 GLN HB2 1 4 PHE H 3.482 . 4.527 4.219 3.855 4.434 . 0 0 "[ . 1 ]" 1
14 1 3 GLN QG 1 4 PHE H 3.804 . 4.945 2.671 1.783 3.434 0.017 8 0 "[ . 1 ]" 1
15 1 4 PHE H 1 4 PHE HA 2.442 . 3.175 2.839 2.767 2.886 . 0 0 "[ . 1 ]" 1
16 1 4 PHE HB2 1 5 TRP H 3.402 . 4.423 3.017 2.049 3.723 . 0 0 "[ . 1 ]" 1
17 1 4 PHE HB3 1 5 TRP H 3.364 . 4.373 3.969 3.224 4.269 . 0 0 "[ . 1 ]" 1
18 1 4 PHE QD 1 5 TRP H 4.200 . 5.460 3.156 1.879 4.199 . 0 0 "[ . 1 ]" 1
19 1 5 TRP H 1 5 TRP HA 2.200 . 2.860 2.947 2.935 2.954 0.094 10 0 "[ . 1 ]" 1
20 1 5 TRP H 1 5 TRP QB 2.673 . 3.475 2.312 2.135 2.664 . 0 0 "[ . 1 ]" 1
21 1 5 TRP HA 1 6 LYS H 2.329 . 3.028 3.513 3.481 3.534 0.506 8 2 "[- . + 1 ]" 1
22 1 5 TRP QB 1 6 LYS H 3.439 . 4.471 2.964 2.539 3.684 . 0 0 "[ . 1 ]" 1
23 1 6 LYS H 1 6 LYS HA 2.405 . 3.126 2.907 2.867 2.946 . 0 0 "[ . 1 ]" 1
24 1 6 LYS H 1 7 ASN H 3.617 . 4.702 2.702 2.626 2.864 . 0 0 "[ . 1 ]" 1
25 1 6 LYS HA 1 7 ASN H 2.418 . 3.143 3.565 3.538 3.591 0.448 4 0 "[ . 1 ]" 1
26 1 6 LYS HA 1 8 PHE H 4.337 . 5.638 3.736 3.618 3.934 . 0 0 "[ . 1 ]" 1
27 1 7 ASN H 1 7 ASN HA 2.876 . 3.739 2.821 2.785 2.877 . 0 0 "[ . 1 ]" 1
28 1 7 ASN H 1 7 ASN QB 2.390 . 3.107 2.312 2.135 2.850 . 0 0 "[ . 1 ]" 1
29 1 7 ASN H 1 7 ASN QD 4.070 . 5.291 1.923 1.796 2.249 0.004 5 0 "[ . 1 ]" 1
30 1 7 ASN H 1 8 PHE H 3.938 . 5.119 2.891 2.791 3.019 . 0 0 "[ . 1 ]" 1
31 1 7 ASN H 1 10 THR H 3.488 . 4.534 5.897 5.689 6.355 1.821 10 11 [****-****+*] 1
32 1 7 ASN HA 1 8 PHE H 2.369 . 3.080 3.480 3.421 3.506 0.426 10 0 "[ . 1 ]" 1
33 1 7 ASN QB 1 8 PHE H 3.438 . 4.469 3.772 3.616 3.862 . 0 0 "[ . 1 ]" 1
34 1 7 ASN QD 1 8 PHE H 4.367 . 5.677 2.000 1.775 2.261 0.025 2 0 "[ . 1 ]" 1
35 1 8 PHE H 1 8 PHE HA 2.962 . 3.851 3.007 2.982 3.019 . 0 0 "[ . 1 ]" 1
36 1 8 PHE H 1 8 PHE HB2 2.946 . 3.830 3.685 3.622 3.824 . 0 0 "[ . 1 ]" 1
37 1 8 PHE H 1 8 PHE HB3 3.205 . 4.167 2.582 2.366 3.448 . 0 0 "[ . 1 ]" 1
38 1 8 PHE H 1 8 PHE HE1 4.234 . 5.504 5.215 4.617 6.430 0.926 8 3 "[ * . +-1 ]" 1
39 1 8 PHE H 1 9 GLN H 4.064 . 5.283 1.980 1.799 2.126 0.001 10 0 "[ . 1 ]" 1
40 1 8 PHE HA 1 9 GLN H 2.510 . 3.263 3.479 3.416 3.511 0.248 5 0 "[ . 1 ]" 1
41 1 8 PHE HB3 1 9 GLN H 3.582 . 4.657 3.534 3.318 4.333 . 0 0 "[ . 1 ]" 1
42 1 9 GLN H 1 9 GLN HA 2.749 . 3.574 2.763 2.745 2.781 . 0 0 "[ . 1 ]" 1
43 1 9 GLN H 1 9 GLN HB2 2.927 . 3.805 3.144 2.079 3.577 . 0 0 "[ . 1 ]" 1
44 1 9 GLN H 1 9 GLN HB3 3.313 . 4.307 2.551 2.071 3.547 . 0 0 "[ . 1 ]" 1
45 1 9 GLN HA 1 10 THR H 2.403 . 3.124 3.527 3.497 3.587 0.463 5 0 "[ . 1 ]" 1
46 1 9 GLN HB2 1 10 THR H 3.542 . 4.605 3.706 2.498 4.204 . 0 0 "[ . 1 ]" 1
47 1 9 GLN HB3 1 10 THR H 3.356 . 4.363 3.606 2.816 3.989 . 0 0 "[ . 1 ]" 1
48 1 10 THR H 1 10 THR HB 3.292 . 4.280 2.406 2.171 2.920 . 0 0 "[ . 1 ]" 1
49 1 10 THR H 1 10 THR MG 3.777 . 4.910 3.358 1.861 3.759 . 0 0 "[ . 1 ]" 1
stop_
save_
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