NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380465 |
1ih9   |
4993 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ih9
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 26
_Distance_constraint_stats_list.Viol_count 84
_Distance_constraint_stats_list.Viol_total 103.709
_Distance_constraint_stats_list.Viol_max 0.536
_Distance_constraint_stats_list.Viol_rms 0.0458
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0617
_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 TRP 0.068 0.045 19 0 "[ . 1 . 2]"
1 3 ILE 0.137 0.045 19 0 "[ . 1 . 2]"
1 4 GLN 0.003 0.003 20 0 "[ . 1 . 2]"
1 6 ILE 3.885 0.536 13 1 "[ . 1 + . 2]"
1 7 THR 0.106 0.019 13 0 "[ . 1 . 2]"
1 9 LEU 3.933 0.536 13 1 "[ . 1 + . 2]"
1 11 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLN 1.113 0.052 13 0 "[ . 1 . 2]"
1 14 HYP 0.925 0.052 13 0 "[ . 1 . 2]"
1 16 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PHL 0.000 0.000 . 0 "[ . 1 . 2]"
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 TRP CB 1 2 TRP H . . 3.140 2.725 2.652 2.808 . 0 0 "[ . 1 . 2]" 1
2 1 2 TRP H 1 3 ILE H . . 3.140 2.686 2.507 2.861 . 0 0 "[ . 1 . 2]" 1
3 1 2 TRP HB3 1 3 ILE H . . 3.950 3.414 2.696 3.995 0.045 19 0 "[ . 1 . 2]" 1
4 1 2 TRP CB 1 3 ILE H . . 3.680 3.157 2.894 3.515 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE H 1 4 GLN H . . 3.080 2.701 2.582 2.862 . 0 0 "[ . 1 . 2]" 1
6 1 3 ILE HA 1 6 ILE H . . 3.730 3.389 3.046 3.576 . 0 0 "[ . 1 . 2]" 1
7 1 3 ILE HA 1 6 ILE HB . . 3.050 2.997 2.879 3.073 0.023 5 0 "[ . 1 . 2]" 1
8 1 4 GLN CB 1 4 GLN H . . 3.020 2.656 2.614 2.714 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLN HA 1 7 THR H . . 3.550 3.470 3.352 3.553 0.003 20 0 "[ . 1 . 2]" 1
10 1 6 ILE H 1 7 THR H . . 3.140 2.750 2.672 2.834 . 0 0 "[ . 1 . 2]" 1
11 1 6 ILE HA 1 9 LEU H . . 3.640 3.482 3.367 3.634 . 0 0 "[ . 1 . 2]" 1
12 1 6 ILE HA 1 9 LEU MD2 . . 5.040 5.231 5.052 5.576 0.536 13 1 "[ . 1 + . 2]" 1
13 1 7 THR HA 1 9 LEU H . . 4.290 4.286 4.237 4.309 0.019 13 0 "[ . 1 . 2]" 1
14 1 9 LEU H 1 9 LEU HG . . 2.990 2.917 2.834 2.999 0.009 13 0 "[ . 1 . 2]" 1
15 1 9 LEU HA 1 9 LEU HG . . 3.610 2.723 2.632 2.808 . 0 0 "[ . 1 . 2]" 1
16 1 9 LEU HA 1 12 GLN H . . 4.790 3.152 3.071 3.214 . 0 0 "[ . 1 . 2]" 1
17 1 9 LEU HA 1 12 GLN QB . . 6.100 2.411 2.365 2.462 . 0 0 "[ . 1 . 2]" 1
18 1 11 HYP HD23 1 12 GLN H . . 5.500 4.357 4.327 4.390 . 0 0 "[ . 1 . 2]" 1
19 1 12 GLN H 1 14 HYP HD22 . . 3.980 3.542 3.504 3.575 . 0 0 "[ . 1 . 2]" 1
20 1 12 GLN H 1 14 HYP HD23 . . 5.500 4.815 4.780 4.850 . 0 0 "[ . 1 . 2]" 1
21 1 12 GLN HA 1 14 HYP HD22 . . 4.200 3.780 3.768 3.789 . 0 0 "[ . 1 . 2]" 1
22 1 12 GLN HA 1 14 HYP HD23 . . 5.270 5.316 5.313 5.322 0.052 13 0 "[ . 1 . 2]" 1
23 1 16 PRO QB 1 17 PHL HA . . 5.500 4.405 4.344 4.451 . 0 0 "[ . 1 . 2]" 1
24 1 12 GLN H 1 12 GLN QB . . 3.650 2.682 2.670 2.697 . 0 0 "[ . 1 . 2]" 1
25 1 12 GLN HA 1 12 GLN HG2 . . 2.620 2.629 2.626 2.633 0.013 15 0 "[ . 1 . 2]" 1
26 1 9 LEU H 1 9 LEU QB . . 2.460 2.338 2.313 2.370 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 196
_Distance_constraint_stats_list.Viol_total 5510.395
_Distance_constraint_stats_list.Viol_max 6.426
_Distance_constraint_stats_list.Viol_rms 1.3516
_Distance_constraint_stats_list.Viol_average_all_restraints 1.1480
_Distance_constraint_stats_list.Viol_average_violations_only 1.4057
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 TRP 33.183 2.751 11 17 "[****.*** *+****** -*]"
1 3 ILE 91.119 6.426 12 20 [****-******+********]
1 4 GLN 171.412 6.426 12 20 [*-*********+********]
1 9 LEU 40.904 1.615 20 20 [*******************+]
1 12 GLN 52.534 1.615 20 20 [*******************+]
1 16 PRO 18.390 1.180 20 20 [************-******+]
1 17 PHL 18.390 1.180 20 20 [************-******+]
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 TRP H 1 2 TRP HE3 . . 3.000 4.659 3.196 5.751 2.751 11 17 "[****.*** *+****** -*]" 2
2 1 3 ILE HB 1 4 GLN QE . . 3.000 7.556 4.639 9.426 6.426 12 20 [****-******+********] 2
3 1 16 PRO QB 1 17 PHL HZ . . 3.000 3.919 3.788 4.180 1.180 20 20 [************-******+] 2
4 1 4 GLN HA 1 4 GLN QE . . 3.000 4.461 2.908 5.608 2.608 2 18 "[-+**. **************]" 2
5 1 4 GLN QB 1 4 GLN QE . . 3.000 3.307 2.822 3.774 0.774 1 8 "[+- **** 1 * * 2]" 2
6 1 4 GLN H 1 4 GLN QE . . 3.000 5.226 3.979 6.025 3.025 7 20 [**-***+*************] 2
7 1 9 LEU HA 1 12 GLN QE . . 3.000 2.951 2.939 2.987 . 0 0 "[ . 1 . 2]" 2
8 1 9 LEU QB 1 12 GLN QE . . 3.000 4.571 4.518 4.615 1.615 20 20 [***-***************+] 2
9 1 9 LEU HG 1 12 GLN QE . . 3.000 3.474 3.264 3.619 0.619 19 10 "[ * .* * *** *.* +-]" 2
10 1 9 LEU MD2 1 12 GLN QE . . 3.000 2.774 2.708 2.844 . 0 0 "[ . 1 . 2]" 2
11 1 12 GLN HB2 1 12 GLN QE . . 3.000 3.437 3.410 3.472 0.472 16 0 "[ . 1 . 2]" 2
12 1 12 GLN QE 1 12 GLN HG2 . . 3.000 3.145 3.119 3.164 0.164 8 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 280
_Distance_constraint_stats_list.Viol_total 3192.818
_Distance_constraint_stats_list.Viol_max 0.837
_Distance_constraint_stats_list.Viol_rms 0.1156
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5701
_Distance_constraint_stats_list.Viol_average_violations_only 0.5701
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 TRP 38.546 0.837 10 20 [*********+***-******]
1 3 ILE 32.228 0.702 2 20 [*+*-****************]
1 4 GLN 9.642 0.539 4 6 "[ +* 1* - .* *2]"
1 6 ILE 38.546 0.837 10 20 [*********+***-******]
1 7 THR 45.612 0.702 2 20 [*+*-****************]
1 8 ABA 9.642 0.539 4 6 "[ +* 1* - .* *2]"
1 9 LEU 26.522 0.547 13 7 "[ -* * *1 + . * *]"
1 10 ABA 27.124 0.699 8 20 [*******+*****-******]
1 11 HYP 12.492 0.637 16 20 [-**************+****]
1 12 GLN 26.522 0.547 13 7 "[ -* * *1 + . * *]"
1 13 ABA 26.826 0.699 8 20 [*******+*********-**]
1 15 ABA 12.492 0.637 16 20 [-**************+****]
1 17 PHL 13.086 0.669 2 20 [*+***************-**]
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 TRP O 1 6 ILE H . . 1.800 2.277 2.165 2.313 0.513 13 7 "[ *. *1* +-.* *]" 3
2 1 2 TRP C 1 6 ILE H . . 2.640 3.366 3.222 3.477 0.837 10 20 [*-*******+**********] 3
3 1 2 TRP O 1 6 ILE N . . 2.560 3.283 3.187 3.317 0.757 20 20 [***********-*******+] 3
4 1 3 ILE O 1 7 THR H . . 1.800 2.274 2.208 2.300 0.500 12 0 "[ . 1 . 2]" 3
5 1 3 ILE C 1 7 THR H . . 2.640 3.282 3.212 3.342 0.702 2 20 [*+***************-**] 3
6 1 3 ILE O 1 7 THR N . . 2.560 3.055 2.962 3.133 0.573 6 10 "[ **-.+ * * * *. * *2]" 3
7 1 4 GLN O 1 8 ABA N . . 2.560 3.042 2.982 3.099 0.539 4 6 "[ +* 1* - .* *2]" 3
8 1 7 THR O 1 10 ABA N . . 2.660 3.329 3.315 3.353 0.693 13 20 [************+-******] 3
9 1 9 LEU O 1 12 GLN H . . 1.900 2.296 2.261 2.337 0.437 13 0 "[ . 1 . 2]" 3
10 1 9 LEU C 1 12 GLN H . . 2.260 2.696 2.682 2.724 0.464 13 0 "[ . 1 . 2]" 3
11 1 9 LEU O 1 12 GLN N . . 2.660 3.154 3.122 3.207 0.547 13 7 "[ -* * *1 + . * *]" 3
12 1 10 ABA O 1 13 ABA N . . 2.660 3.347 3.331 3.359 0.699 8 20 [*******+***********-] 3
13 1 11 HYP O 1 15 ABA N . . 2.560 3.185 3.172 3.197 0.637 16 20 [-**************+****] 3
14 1 13 ABA O 1 17 PHL N . . 2.560 3.214 3.200 3.229 0.669 2 20 [*+***************-**] 3
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 6:43:40 AM GMT (wattos1)