NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391428 |
1pbz   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pbz
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 76
_Distance_constraint_stats_list.Viol_count 150
_Distance_constraint_stats_list.Viol_total 677.456
_Distance_constraint_stats_list.Viol_max 1.969
_Distance_constraint_stats_list.Viol_rms 0.1600
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0455
_Distance_constraint_stats_list.Viol_average_violations_only 0.3226
_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
2 2 CYS 0.000 0.000 . 0 "[ . 1 ]"
2 5 GLU 5.606 0.509 10 1 "[ . + ]"
2 6 ALA 6.768 0.492 12 0 "[ . 1 ]"
2 7 ALA 7.437 0.492 12 0 "[ . 1 ]"
2 8 LYS 14.234 0.626 5 13 "[* **+*******-*]"
2 9 ALA 0.000 0.000 . 0 "[ . 1 ]"
2 10 HIS 4.788 0.503 8 1 "[ . + 1 ]"
2 11 ALA 7.804 0.626 5 13 "[* **+*******-*]"
2 12 LYS 0.638 0.087 8 0 "[ . 1 ]"
2 13 ALA 21.537 1.969 11 8 "[ **** *-*1+ ]"
2 14 ALA 4.138 0.553 8 2 "[ - . + 1 ]"
2 15 GLU 0.763 0.280 11 0 "[ . 1 ]"
2 16 ALA 12.533 1.969 11 7 "[ **- ***1+ ]"
2 17 GLY 4.692 0.813 12 5 "[ -*. * + *]"
2 18 CYS 5.291 0.813 12 5 "[ -*. * + *]"
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 2 6 ALA H 2 6 ALA HA 3.060 . 3.060 3.071 3.060 3.084 0.024 8 0 "[ . 1 ]" 1
2 2 10 HIS H 2 10 HIS HA 3.080 . 3.080 3.039 3.021 3.047 . 0 0 "[ . 1 ]" 1
3 2 11 ALA H 2 11 ALA HA 3.120 . 3.120 2.778 2.759 2.806 . 0 0 "[ . 1 ]" 1
4 2 12 LYS H 2 12 LYS HA 3.080 . 3.080 3.008 2.960 3.038 . 0 0 "[ . 1 ]" 1
5 2 13 ALA H 2 13 ALA HA 3.080 . 3.080 2.876 2.702 2.955 . 0 0 "[ . 1 ]" 1
6 2 18 CYS H 2 18 CYS HA 3.080 . 3.080 2.694 2.320 2.957 . 0 0 "[ . 1 ]" 1
7 2 2 CYS H 2 2 CYS QB 3.590 . 3.590 2.569 2.349 2.967 . 0 0 "[ . 1 ]" 1
8 2 5 GLU H 2 5 GLU QB 2.710 . 2.710 2.343 2.193 2.452 . 0 0 "[ . 1 ]" 1
9 2 6 ALA H 2 6 ALA MB 2.880 . 2.880 2.341 2.301 2.414 . 0 0 "[ . 1 ]" 1
10 2 7 ALA H 2 7 ALA MB 2.690 . 2.690 2.165 2.134 2.190 . 0 0 "[ . 1 ]" 1
11 2 8 LYS H 2 8 LYS QB 2.640 . 2.640 2.100 2.015 2.290 . 0 0 "[ . 1 ]" 1
12 2 9 ALA H 2 9 ALA MB 2.600 . 2.600 2.221 2.185 2.258 . 0 0 "[ . 1 ]" 1
13 2 10 HIS H 2 10 HIS QB 2.690 . 2.690 2.282 2.265 2.308 . 0 0 "[ . 1 ]" 1
14 2 11 ALA H 2 11 ALA MB 2.680 . 2.680 2.117 2.084 2.173 . 0 0 "[ . 1 ]" 1
15 2 12 LYS H 2 12 LYS QB 2.670 . 2.670 2.298 2.199 2.400 . 0 0 "[ . 1 ]" 1
16 2 13 ALA H 2 13 ALA MB 2.600 . 2.600 2.261 2.188 2.288 . 0 0 "[ . 1 ]" 1
17 2 14 ALA H 2 14 ALA MB 2.760 . 2.760 2.200 2.132 2.240 . 0 0 "[ . 1 ]" 1
18 2 15 GLU H 2 15 GLU QB 2.620 . 2.620 2.303 2.163 2.501 . 0 0 "[ . 1 ]" 1
19 2 16 ALA H 2 16 ALA MB 2.620 . 2.620 2.405 2.207 2.835 0.215 11 0 "[ . 1 ]" 1
20 2 5 GLU HA 2 6 ALA H 3.820 . 3.820 3.424 3.382 3.462 . 0 0 "[ . 1 ]" 1
21 2 6 ALA HA 2 7 ALA H 3.240 . 3.240 3.712 3.683 3.732 0.492 12 0 "[ . 1 ]" 1
22 2 7 ALA HA 2 8 LYS H 4.140 . 4.140 3.564 3.549 3.585 . 0 0 "[ . 1 ]" 1
23 2 8 LYS HA 2 9 ALA H 4.410 . 4.410 3.659 3.626 3.673 . 0 0 "[ . 1 ]" 1
24 2 9 ALA HA 2 10 HIS H 4.150 . 4.150 3.592 3.559 3.633 . 0 0 "[ . 1 ]" 1
25 2 10 HIS HA 2 11 ALA H 4.020 . 4.020 3.677 3.651 3.697 . 0 0 "[ . 1 ]" 1
26 2 11 ALA HA 2 12 LYS H 3.800 . 3.800 3.560 3.538 3.571 . 0 0 "[ . 1 ]" 1
27 2 12 LYS HA 2 13 ALA H 3.480 . 3.480 3.526 3.483 3.567 0.087 8 0 "[ . 1 ]" 1
28 2 13 ALA HA 2 14 ALA H 3.740 . 3.740 3.543 3.224 3.649 . 0 0 "[ . 1 ]" 1
29 2 14 ALA HA 2 15 GLU H 3.830 . 3.830 3.358 3.249 3.476 . 0 0 "[ . 1 ]" 1
30 2 15 GLU HA 2 16 ALA H 3.830 . 3.830 3.519 2.776 3.638 . 0 0 "[ . 1 ]" 1
31 2 16 ALA HA 2 17 GLY H 3.830 . 3.830 3.102 2.522 3.528 . 0 0 "[ . 1 ]" 1
32 2 5 GLU H 2 6 ALA H 3.460 . 3.460 2.801 2.741 3.031 . 0 0 "[ . 1 ]" 1
33 2 6 ALA H 2 7 ALA H 3.480 . 3.480 2.796 2.758 2.887 . 0 0 "[ . 1 ]" 1
34 2 7 ALA H 2 8 LYS H 3.460 . 3.460 2.883 2.839 2.942 . 0 0 "[ . 1 ]" 1
35 2 10 HIS H 2 11 ALA H 3.230 . 3.230 2.817 2.791 2.850 . 0 0 "[ . 1 ]" 1
36 2 11 ALA H 2 12 LYS H 4.790 . 4.790 3.110 3.068 3.166 . 0 0 "[ . 1 ]" 1
37 2 12 LYS H 2 13 ALA H 3.790 . 3.790 2.768 2.584 3.025 . 0 0 "[ . 1 ]" 1
38 2 13 ALA H 2 14 ALA H 3.000 . 3.000 3.296 3.033 3.553 0.553 8 2 "[ - . + 1 ]" 1
39 2 14 ALA H 2 15 GLU H 3.530 . 3.530 3.105 2.667 3.351 . 0 0 "[ . 1 ]" 1
40 2 15 GLU H 2 16 ALA H 3.620 . 3.620 2.809 2.374 3.169 . 0 0 "[ . 1 ]" 1
41 2 16 ALA H 2 17 GLY H 3.090 . 3.090 2.682 2.312 3.253 0.163 2 0 "[ . 1 ]" 1
42 2 17 GLY H 2 18 CYS H 3.290 . 3.290 3.315 2.300 4.103 0.813 12 5 "[ -*. * + *]" 1
43 2 5 GLU QB 2 6 ALA H 3.870 . 3.870 2.823 2.600 3.042 . 0 0 "[ . 1 ]" 1
44 2 6 ALA MB 2 7 ALA H 3.240 . 3.240 2.266 2.183 2.322 . 0 0 "[ . 1 ]" 1
45 2 7 ALA MB 2 8 LYS H 3.040 . 3.040 2.189 2.144 2.216 . 0 0 "[ . 1 ]" 1
46 2 8 LYS QB 2 9 ALA H 2.910 . 2.910 2.427 2.322 2.539 . 0 0 "[ . 1 ]" 1
47 2 9 ALA MB 2 10 HIS H 3.170 . 3.170 2.573 2.479 2.655 . 0 0 "[ . 1 ]" 1
48 2 10 HIS QB 2 11 ALA H 3.710 . 3.710 2.572 2.453 2.707 . 0 0 "[ . 1 ]" 1
49 2 11 ALA MB 2 12 LYS H 3.490 . 3.490 2.475 2.434 2.525 . 0 0 "[ . 1 ]" 1
50 2 12 LYS QB 2 13 ALA H 3.180 . 3.180 2.472 2.187 2.621 . 0 0 "[ . 1 ]" 1
51 2 13 ALA MB 2 14 ALA H 3.060 . 3.060 2.166 2.041 2.284 . 0 0 "[ . 1 ]" 1
52 2 14 ALA MB 2 15 GLU H 3.370 . 3.370 2.941 2.689 3.328 . 0 0 "[ . 1 ]" 1
53 2 5 GLU HA 2 8 LYS H 4.520 . 4.520 3.672 3.469 3.844 . 0 0 "[ . 1 ]" 1
54 2 6 ALA HA 2 9 ALA H 4.350 . 4.350 3.852 3.723 4.238 . 0 0 "[ . 1 ]" 1
55 2 7 ALA HA 2 10 HIS H 4.590 . 4.590 3.625 3.589 3.704 . 0 0 "[ . 1 ]" 1
56 2 8 LYS HA 2 11 ALA H 4.690 . 4.690 4.030 3.980 4.107 . 0 0 "[ . 1 ]" 1
57 2 9 ALA HA 2 12 LYS H 4.960 . 4.960 3.640 3.572 3.666 . 0 0 "[ . 1 ]" 1
58 2 10 HIS HA 2 13 ALA H 4.690 . 4.690 3.789 3.734 3.845 . 0 0 "[ . 1 ]" 1
59 2 11 ALA HA 2 14 ALA H 4.780 . 4.780 4.069 3.735 4.412 . 0 0 "[ . 1 ]" 1
60 2 12 LYS HA 2 15 GLU H 4.630 . 4.630 3.753 3.363 4.005 . 0 0 "[ . 1 ]" 1
61 2 13 ALA HA 2 16 ALA H 3.950 . 3.950 4.130 3.614 4.685 0.735 11 1 "[ . 1+ ]" 1
62 2 15 GLU H 2 18 CYS HA 5.000 . 5.000 4.905 4.683 5.280 0.280 11 0 "[ . 1 ]" 1
63 2 5 GLU QB 2 8 LYS H 3.900 . 4.990 5.390 5.271 5.499 0.509 10 1 "[ . + ]" 1
64 2 6 ALA MB 2 9 ALA H 6.790 . 6.790 4.874 4.787 5.093 . 0 0 "[ . 1 ]" 1
65 2 8 LYS QB 2 11 ALA H 3.900 . 4.990 5.547 5.487 5.616 0.626 5 13 "[* **+*******-*]" 1
66 2 10 HIS QB 2 13 ALA H 4.200 . 4.990 5.332 5.233 5.493 0.503 8 1 "[ . + 1 ]" 1
67 2 5 GLU HA 2 8 LYS QB 3.770 . 3.770 2.512 2.109 2.841 . 0 0 "[ . 1 ]" 1
68 2 6 ALA HA 2 9 ALA MB 3.140 . 3.140 2.602 2.525 2.808 . 0 0 "[ . 1 ]" 1
69 2 7 ALA HA 2 10 HIS QB 3.790 . 3.790 2.554 2.392 2.710 . 0 0 "[ . 1 ]" 1
70 2 8 LYS HA 2 11 ALA MB 3.420 . 3.420 2.672 2.563 2.753 . 0 0 "[ . 1 ]" 1
71 2 9 ALA HA 2 12 LYS QB 3.420 . 3.420 2.440 2.243 2.730 . 0 0 "[ . 1 ]" 1
72 2 10 HIS HA 2 13 ALA MB 3.200 . 3.200 2.684 2.347 2.913 . 0 0 "[ . 1 ]" 1
73 2 11 ALA HA 2 14 ALA MB 3.860 . 3.860 2.407 2.340 2.502 . 0 0 "[ . 1 ]" 1
74 2 12 LYS HA 2 15 GLU QB 3.340 . 3.340 2.477 2.321 2.967 . 0 0 "[ . 1 ]" 1
75 2 13 ALA HA 2 16 ALA MB 3.790 . 3.790 4.409 3.704 5.759 1.969 11 7 "[ **- ***1+ ]" 1
76 2 7 ALA MB 2 8 LYS HA 3.980 . 3.980 4.038 3.965 4.101 0.121 13 0 "[ . 1 ]" 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 10
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 865.456
_Distance_constraint_stats_list.Viol_max 4.896
_Distance_constraint_stats_list.Viol_rms 1.1591
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4416
_Distance_constraint_stats_list.Viol_average_violations_only 0.6244
_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
2 5 GLU 0.275 0.053 11 0 "[ . 1 ]"
2 6 ALA 0.179 0.045 2 0 "[ . 1 ]"
2 7 ALA 0.035 0.032 10 0 "[ . 1 ]"
2 8 LYS 0.342 0.064 8 0 "[ . 1 ]"
2 9 ALA 0.496 0.088 9 0 "[ . 1 ]"
2 10 HIS 1.393 0.144 5 0 "[ . 1 ]"
2 11 ALA 2.499 0.230 8 0 "[ . 1 ]"
2 12 LYS 2.263 0.669 11 1 "[ . 1+ ]"
2 13 ALA 1.547 0.238 9 0 "[ . 1 ]"
2 14 ALA 55.056 4.896 2 14 [*+***-********]
2 15 GLU 2.464 0.230 8 0 "[ . 1 ]"
2 16 ALA 1.920 0.669 11 1 "[ . 1+ ]"
2 17 GLY 1.325 0.238 9 0 "[ . 1 ]"
2 18 CYS 53.842 4.896 2 14 [*+***-********]
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 2 5 GLU O 2 9 ALA H . . 2.100 2.077 1.879 2.153 0.053 11 0 "[ . 1 ]" 2
2 2 6 ALA O 2 10 HIS H . . 2.100 2.093 1.899 2.145 0.045 2 0 "[ . 1 ]" 2
3 2 7 ALA O 2 11 ALA H . . 2.100 2.029 1.958 2.132 0.032 10 0 "[ . 1 ]" 2
4 2 8 LYS O 2 12 LYS H . . 2.100 2.094 1.873 2.164 0.064 8 0 "[ . 1 ]" 2
5 2 9 ALA O 2 13 ALA H . . 2.100 2.060 1.939 2.188 0.088 9 0 "[ . 1 ]" 2
6 2 10 HIS O 2 14 ALA H . . 2.100 2.187 2.130 2.244 0.144 5 0 "[ . 1 ]" 2
7 2 11 ALA O 2 15 GLU H . . 2.100 2.276 2.216 2.330 0.230 8 0 "[ . 1 ]" 2
8 2 12 LYS O 2 16 ALA H . . 2.100 2.237 2.126 2.769 0.669 11 1 "[ . 1+ ]" 2
9 2 13 ALA O 2 17 GLY H . . 2.100 2.131 1.892 2.338 0.238 9 0 "[ . 1 ]" 2
10 2 14 ALA O 2 18 CYS H . . 2.100 5.946 4.964 6.996 4.896 2 14 [*+***-********] 2
stop_
save_
Contact the webmaster for help, if required. Friday, June 28, 2024 11:17:42 AM GMT (wattos1)