NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647615 |
6u7u   |
30669 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6u7u
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 79
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 7.793
_Distance_constraint_stats_list.Viol_max 0.079
_Distance_constraint_stats_list.Viol_rms 0.0031
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0156
_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 ARG 0.046 0.020 8 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.231 0.079 16 0 "[ . 1 . 2]"
1 5 LYS 0.094 0.074 16 0 "[ . 1 . 2]"
1 6 SER 0.013 0.010 3 0 "[ . 1 . 2]"
1 7 ILE 0.058 0.013 7 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.051 0.025 2 0 "[ . 1 . 2]"
1 10 ARG 0.067 0.025 2 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.140 0.079 16 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.004 0.004 20 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 ARG H 1 2 ARG HB2 2.970 . 4.140 2.940 2.344 3.927 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 2 ARG HB3 2.970 . 4.140 3.187 2.424 3.834 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG HG2 3.585 . 5.370 3.943 2.363 5.229 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 2 ARG HG3 3.585 . 5.370 4.181 2.867 4.835 . 0 0 "[ . 1 . 2]" 1
5 1 3 ALA HA 1 4 THR H 2.375 . 2.950 2.178 2.131 2.278 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 3 ALA H 2.410 . 3.020 2.134 2.023 2.245 . 0 0 "[ . 1 . 2]" 1
7 1 4 THR H 1 4 THR MG 2.800 . 3.800 2.541 2.280 3.592 . 0 0 "[ . 1 . 2]" 1
8 1 4 THR HA 1 5 LYS H 2.415 . 3.030 2.166 2.065 2.267 . 0 0 "[ . 1 . 2]" 1
9 1 4 THR HB 1 5 LYS H 2.565 . 3.330 3.099 2.782 3.404 0.074 16 0 "[ . 1 . 2]" 1
10 1 6 SER HA 1 7 ILE H 2.575 . 3.350 2.340 2.183 2.571 . 0 0 "[ . 1 . 2]" 1
11 1 6 SER HB2 1 7 ILE H 2.920 . 4.040 2.737 2.279 3.100 . 0 0 "[ . 1 . 2]" 1
12 1 7 ILE H 1 7 ILE HB 2.735 . 3.670 3.491 2.463 3.683 0.013 7 0 "[ . 1 . 2]" 1
13 1 7 ILE H 1 7 ILE HG12 3.505 . 5.210 2.339 1.982 4.484 . 0 0 "[ . 1 . 2]" 1
14 1 7 ILE H 1 7 ILE MG 3.525 . 5.250 2.687 2.259 3.831 . 0 0 "[ . 1 . 2]" 1
15 1 7 ILE H 1 7 ILE MD 3.650 . 5.500 3.584 2.543 3.754 . 0 0 "[ . 1 . 2]" 1
16 1 7 ILE HA 1 8 PRO HA 2.735 . 3.670 2.242 1.942 2.525 . 0 0 "[ . 1 . 2]" 1
17 1 8 PRO HA 1 9 PRO HD2 2.605 . 3.410 2.617 2.206 2.954 . 0 0 "[ . 1 . 2]" 1
18 1 8 PRO HA 1 9 PRO HD3 2.605 . 3.410 2.081 1.898 2.423 . 0 0 "[ . 1 . 2]" 1
19 1 9 PRO HA 1 10 ARG H 2.425 . 3.050 2.138 2.098 2.185 . 0 0 "[ . 1 . 2]" 1
20 1 10 ARG H 1 10 ARG HB2 2.995 . 4.190 2.663 2.312 3.251 . 0 0 "[ . 1 . 2]" 1
21 1 10 ARG H 1 10 ARG HB3 2.995 . 4.190 3.335 2.447 3.768 . 0 0 "[ . 1 . 2]" 1
22 1 10 ARG HA 1 11 ALA H 2.455 . 3.110 2.187 2.140 2.289 . 0 0 "[ . 1 . 2]" 1
23 1 11 ALA HA 1 12 PHE H 2.410 . 3.020 2.115 1.958 2.241 . 0 0 "[ . 1 . 2]" 1
24 1 3 ALA HA 1 12 PHE H 3.150 . 4.500 3.571 3.258 3.787 . 0 0 "[ . 1 . 2]" 1
25 1 4 THR H 1 11 ALA HA 3.235 . 4.670 3.627 3.215 3.822 . 0 0 "[ . 1 . 2]" 1
26 1 12 PHE HA 1 13 PRO HD2 2.700 . 3.600 2.518 2.118 3.140 . 0 0 "[ . 1 . 2]" 1
27 1 12 PHE HA 1 13 PRO HD3 2.700 . 3.600 2.227 1.927 2.481 . 0 0 "[ . 1 . 2]" 1
28 1 12 PHE HA 1 12 PHE QD 3.125 . 4.450 2.941 2.709 3.174 . 0 0 "[ . 1 . 2]" 1
29 1 12 PHE HB2 1 14 ASP H 3.020 . 4.240 3.376 3.070 4.244 0.004 20 0 "[ . 1 . 2]" 1
30 1 12 PHE HB3 1 14 ASP H 3.020 . 4.240 3.057 2.612 3.640 . 0 0 "[ . 1 . 2]" 1
31 1 10 ARG HB2 1 11 ALA H 3.485 . 5.170 4.193 3.857 4.455 . 0 0 "[ . 1 . 2]" 1
32 1 10 ARG HB3 1 11 ALA H 3.485 . 5.170 3.562 2.768 4.346 . 0 0 "[ . 1 . 2]" 1
33 1 4 THR H 1 10 ARG HB2 3.650 . 5.500 4.320 3.493 5.516 0.016 15 0 "[ . 1 . 2]" 1
34 1 4 THR H 1 10 ARG HB3 3.650 . 5.500 4.745 3.751 5.450 . 0 0 "[ . 1 . 2]" 1
35 1 2 ARG HG2 1 3 ALA H 3.650 . 5.500 4.184 2.608 5.184 . 0 0 "[ . 1 . 2]" 1
36 1 2 ARG HG3 1 3 ALA H 3.650 . 5.500 4.136 2.990 5.337 . 0 0 "[ . 1 . 2]" 1
37 1 7 ILE H 1 7 ILE HG13 3.505 . 5.210 3.021 1.889 3.995 . 0 0 "[ . 1 . 2]" 1
38 1 2 ARG HB2 1 12 PHE QD 3.310 . 4.820 3.291 1.870 4.569 . 0 0 "[ . 1 . 2]" 1
39 1 2 ARG HB3 1 12 PHE QD 3.310 . 4.820 2.677 2.149 4.835 0.015 13 0 "[ . 1 . 2]" 1
40 1 4 THR MG 1 6 SER H 3.465 . 5.130 4.073 2.258 5.096 . 0 0 "[ . 1 . 2]" 1
41 1 4 THR MG 1 12 PHE QD 3.545 . 5.290 4.283 3.640 5.369 0.079 16 0 "[ . 1 . 2]" 1
42 1 4 THR MG 1 10 ARG H 3.340 . 4.880 3.163 2.665 3.454 . 0 0 "[ . 1 . 2]" 1
43 1 12 PHE H 1 12 PHE QD 3.075 . 4.350 2.798 2.152 3.152 . 0 0 "[ . 1 . 2]" 1
44 1 5 LYS H 1 6 SER H 2.970 . 4.140 2.336 2.102 3.783 . 0 0 "[ . 1 . 2]" 1
45 1 3 ALA HA 1 11 ALA HA 2.585 . 3.370 2.225 2.095 2.394 . 0 0 "[ . 1 . 2]" 1
46 1 4 THR H 1 10 ARG H 2.830 . 3.860 2.821 2.606 2.998 . 0 0 "[ . 1 . 2]" 1
47 1 10 ARG H 1 11 ALA H 3.480 . 5.160 4.309 4.169 4.421 . 0 0 "[ . 1 . 2]" 1
48 1 2 ARG H 1 12 PHE H 3.640 . 5.480 3.196 2.709 3.906 . 0 0 "[ . 1 . 2]" 1
49 1 4 THR HA 1 4 THR MG 2.605 . 3.410 2.312 2.150 2.389 . 0 0 "[ . 1 . 2]" 1
50 1 7 ILE HA 1 7 ILE MG 2.620 . 3.440 2.352 2.240 2.519 . 0 0 "[ . 1 . 2]" 1
51 1 7 ILE MG 1 8 PRO HA 2.735 . 3.670 2.958 1.966 3.288 . 0 0 "[ . 1 . 2]" 1
52 1 9 PRO HB2 1 10 ARG HA 3.185 . 4.570 4.487 4.305 4.595 0.025 2 0 "[ . 1 . 2]" 1
53 1 6 SER HB3 1 7 ILE H 2.920 . 4.040 3.834 3.646 4.050 0.010 3 0 "[ . 1 . 2]" 1
54 1 4 THR MG 1 12 PHE QE 2.870 . 3.940 3.255 2.177 3.965 0.025 11 0 "[ . 1 . 2]" 1
55 1 4 THR MG 1 5 LYS H 3.165 . 4.530 3.729 2.261 3.969 . 0 0 "[ . 1 . 2]" 1
56 1 2 ARG H 1 2 ARG QB 2.590 . 3.380 2.603 2.252 3.265 . 0 0 "[ . 1 . 2]" 1
57 1 2 ARG H 1 2 ARG QG 3.215 . 4.630 3.488 2.338 4.279 . 0 0 "[ . 1 . 2]" 1
58 1 2 ARG H 1 12 PHE QB 3.080 . 4.360 3.118 2.700 3.893 . 0 0 "[ . 1 . 2]" 1
59 1 2 ARG QB 1 2 ARG HE 3.160 . 4.520 3.254 1.780 3.996 0.020 8 0 "[ . 1 . 2]" 1
60 1 2 ARG QB 1 3 ALA H 3.015 . 4.230 3.442 2.765 3.899 . 0 0 "[ . 1 . 2]" 1
61 1 2 ARG QB 1 12 PHE QD 2.960 . 4.120 2.357 1.835 3.647 . 0 0 "[ . 1 . 2]" 1
62 1 2 ARG QG 1 3 ALA H 3.325 . 4.850 3.634 2.454 4.683 . 0 0 "[ . 1 . 2]" 1
63 1 5 LYS H 1 5 LYS QB 2.625 . 3.450 2.514 2.226 2.785 . 0 0 "[ . 1 . 2]" 1
64 1 5 LYS H 1 5 LYS QG 3.475 . 5.150 2.536 1.959 3.992 . 0 0 "[ . 1 . 2]" 1
65 1 6 SER QB 1 7 ILE H 2.565 . 3.330 2.677 2.257 3.006 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE H 1 7 ILE QG 3.070 . 4.340 2.133 1.881 3.723 . 0 0 "[ . 1 . 2]" 1
67 1 7 ILE HA 1 9 PRO QD 3.090 . 4.380 2.431 2.112 3.000 . 0 0 "[ . 1 . 2]" 1
68 1 7 ILE QG 1 7 ILE MG 2.450 . 3.100 2.310 2.090 2.369 . 0 0 "[ . 1 . 2]" 1
69 1 8 PRO HA 1 9 PRO QD 2.395 . 2.990 1.962 1.872 2.110 . 0 0 "[ . 1 . 2]" 1
70 1 8 PRO QB 1 9 PRO QD 2.730 . 3.660 2.823 2.497 3.133 . 0 0 "[ . 1 . 2]" 1
71 1 10 ARG H 1 10 ARG QB 2.660 . 3.520 2.455 2.284 2.606 . 0 0 "[ . 1 . 2]" 1
72 1 10 ARG QB 1 11 ALA H 3.140 . 4.480 3.348 2.711 3.909 . 0 0 "[ . 1 . 2]" 1
73 1 12 PHE H 1 12 PHE QB 2.530 . 3.260 2.573 2.357 2.712 . 0 0 "[ . 1 . 2]" 1
74 1 12 PHE HA 1 13 PRO QD 2.455 . 3.110 2.023 1.898 2.185 . 0 0 "[ . 1 . 2]" 1
75 1 12 PHE QB 1 13 PRO QD 2.580 . 3.360 2.389 2.038 2.765 . 0 0 "[ . 1 . 2]" 1
76 1 12 PHE QB 1 14 ASP H 2.750 . 3.700 2.831 2.482 3.442 . 0 0 "[ . 1 . 2]" 1
77 1 13 PRO QB 1 14 ASP H 2.915 . 4.030 3.343 2.157 3.824 . 0 0 "[ . 1 . 2]" 1
78 1 13 PRO QD 1 14 ASP H 3.030 . 4.260 3.075 2.744 3.410 . 0 0 "[ . 1 . 2]" 1
79 1 14 ASP H 1 14 ASP QB 2.660 . 3.520 2.652 2.522 2.892 . 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 2
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.945
_Distance_constraint_stats_list.Viol_max 0.047
_Distance_constraint_stats_list.Viol_rms 0.0075
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0473
_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 4 THR 0.047 0.047 16 0 "[ . 1 . 2]"
1 10 ARG 0.047 0.047 16 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 4 THR OG1 1 10 ARG H 0.000 . 2.000 1.809 1.719 2.047 0.047 16 0 "[ . 1 . 2]" 2
2 1 4 THR OG1 1 10 ARG N 0.000 . 3.000 2.780 2.703 2.959 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 1:40:25 AM GMT (wattos1)