NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
454451 |
2yyf   |
7397 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yyf
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 82
_Distance_constraint_stats_list.Viol_count 378
_Distance_constraint_stats_list.Viol_total 381.471
_Distance_constraint_stats_list.Viol_max 0.202
_Distance_constraint_stats_list.Viol_rms 0.0271
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.0505
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TRP 1.867 0.202 14 0 "[ . 1 . 2]"
1 3 GLU 2.108 0.202 14 0 "[ . 1 . 2]"
1 4 TYR 2.739 0.087 4 0 "[ . 1 . 2]"
1 5 HIS 2.152 0.081 9 0 "[ . 1 . 2]"
1 6 ALA 1.319 0.089 15 0 "[ . 1 . 2]"
1 7 HIS 1.369 0.089 15 0 "[ . 1 . 2]"
1 8 PRO 2.810 0.112 8 0 "[ . 1 . 2]"
1 9 LYS 0.982 0.137 15 0 "[ . 1 . 2]"
1 10 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 1.931 0.085 11 0 "[ . 1 . 2]"
1 12 SER 2.274 0.085 11 0 "[ . 1 . 2]"
1 14 TRP 5.711 0.133 9 0 "[ . 1 . 2]"
1 15 THR 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 1 ASP HA 1 2 TRP H . . 3.140 2.300 2.189 2.674 . 0 0 "[ . 1 . 2]" 1
2 1 2 TRP H 1 3 GLU H . . 4.070 3.168 2.088 4.212 0.142 15 0 "[ . 1 . 2]" 1
3 1 11 ASN H 1 12 SER H . . 3.450 3.321 3.220 3.389 . 0 0 "[ . 1 . 2]" 1
4 1 7 HIS H 1 7 HIS HB2 . . 3.140 2.942 2.912 2.990 . 0 0 "[ . 1 . 2]" 1
5 1 7 HIS H 1 7 HIS HB3 . . 2.620 2.312 2.295 2.335 . 0 0 "[ . 1 . 2]" 1
6 1 6 ALA HA 1 7 HIS H . . 2.490 2.298 2.263 2.331 . 0 0 "[ . 1 . 2]" 1
7 1 6 ALA H 1 7 HIS H . . 4.510 4.576 4.565 4.599 0.089 15 0 "[ . 1 . 2]" 1
8 1 8 PRO HB2 1 9 LYS H . . 3.760 3.533 3.442 3.780 0.020 1 0 "[ . 1 . 2]" 1
9 1 9 LYS H 1 9 LYS HB2 . . 2.650 2.650 2.134 2.710 0.060 11 0 "[ . 1 . 2]" 1
10 1 9 LYS H 1 9 LYS HB3 . . 3.110 2.544 2.359 3.247 0.137 15 0 "[ . 1 . 2]" 1
11 1 14 TRP H 1 14 TRP HB3 . . 3.420 3.476 3.461 3.489 0.069 9 0 "[ . 1 . 2]" 1
12 1 14 TRP H 1 14 TRP HB2 . . 3.860 2.151 2.130 2.180 . 0 0 "[ . 1 . 2]" 1
13 1 5 HIS HA 1 6 ALA H . . 2.550 2.262 2.229 2.291 . 0 0 "[ . 1 . 2]" 1
14 1 4 TYR HA 1 5 HIS H . . 2.460 2.252 2.177 2.358 . 0 0 "[ . 1 . 2]" 1
15 1 5 HIS HB3 1 6 ALA H . . 4.200 4.111 3.993 4.206 0.006 10 0 "[ . 1 . 2]" 1
16 1 5 HIS HB2 1 6 ALA H . . 3.830 2.978 2.803 3.131 . 0 0 "[ . 1 . 2]" 1
17 1 5 HIS H 1 5 HIS HB3 . . 3.140 3.051 2.658 3.158 0.018 15 0 "[ . 1 . 2]" 1
18 1 5 HIS H 1 5 HIS HB2 . . 3.730 3.750 3.636 3.778 0.048 11 0 "[ . 1 . 2]" 1
19 1 11 ASN QB 1 12 SER H . . 3.280 1.949 1.895 2.030 . 0 0 "[ . 1 . 2]" 1
20 1 12 SER H 1 12 SER HB2 . . 3.390 2.768 2.164 3.425 0.035 15 0 "[ . 1 . 2]" 1
21 1 12 SER H 1 12 SER HA . . 2.750 2.787 2.770 2.812 0.062 11 0 "[ . 1 . 2]" 1
22 1 3 GLU HA 1 4 TYR H . . 2.590 2.258 2.174 2.518 . 0 0 "[ . 1 . 2]" 1
23 1 11 ASN HA 1 12 SER H . . 3.500 3.572 3.556 3.585 0.085 11 0 "[ . 1 . 2]" 1
24 1 2 TRP HA 1 3 GLU H . . 2.800 2.666 2.073 3.002 0.202 14 0 "[ . 1 . 2]" 1
25 1 14 TRP HA 1 15 THR H . . 3.830 3.484 3.386 3.527 . 0 0 "[ . 1 . 2]" 1
26 1 2 TRP QB 1 3 GLU H . . 5.230 4.053 3.859 4.113 . 0 0 "[ . 1 . 2]" 1
27 1 3 GLU H 1 3 GLU HB3 . . 3.450 2.911 2.443 3.544 0.094 14 0 "[ . 1 . 2]" 1
28 1 3 GLU H 1 3 GLU HB2 . . 3.050 2.433 2.157 2.932 . 0 0 "[ . 1 . 2]" 1
29 1 11 ASN H 1 11 ASN HA . . 2.740 2.765 2.754 2.777 0.037 15 0 "[ . 1 . 2]" 1
30 1 12 SER H 1 12 SER HB3 . . 3.790 3.354 2.742 3.504 . 0 0 "[ . 1 . 2]" 1
31 1 4 TYR HB3 1 5 HIS H . . 3.920 3.928 3.845 3.984 0.064 2 0 "[ . 1 . 2]" 1
32 1 4 TYR HB2 1 5 HIS H . . 3.950 3.994 3.962 4.031 0.081 9 0 "[ . 1 . 2]" 1
33 1 4 TYR H 1 4 TYR HB3 . . 2.460 2.389 2.347 2.441 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR H 1 4 TYR HB2 . . 2.430 2.473 2.439 2.517 0.087 4 0 "[ . 1 . 2]" 1
35 1 4 TYR HA 1 4 TYR HB3 . . 3.000 3.030 3.022 3.035 0.035 18 0 "[ . 1 . 2]" 1
36 1 4 TYR HA 1 4 TYR HB2 . . 2.550 2.442 2.433 2.451 . 0 0 "[ . 1 . 2]" 1
37 1 1 ASP QB 1 2 TRP H . . 4.740 3.229 2.152 3.927 . 0 0 "[ . 1 . 2]" 1
38 1 5 HIS HA 1 5 HIS HB3 . . 3.050 2.450 2.420 2.476 . 0 0 "[ . 1 . 2]" 1
39 1 5 HIS HA 1 5 HIS HB2 . . 2.740 2.421 2.402 2.448 . 0 0 "[ . 1 . 2]" 1
40 1 10 HYP HG 1 11 ASN H . . 4.630 4.255 4.165 4.314 . 0 0 "[ . 1 . 2]" 1
41 1 2 TRP H 1 2 TRP HD1 . . 5.500 3.409 2.075 4.990 . 0 0 "[ . 1 . 2]" 1
42 1 8 PRO HD2 1 9 LYS H . . 4.790 2.746 2.719 2.799 . 0 0 "[ . 1 . 2]" 1
43 1 8 PRO HD3 1 9 LYS H . . 5.470 3.932 3.905 3.966 . 0 0 "[ . 1 . 2]" 1
44 1 8 PRO HG2 1 9 LYS H . . 4.510 2.303 2.209 2.581 . 0 0 "[ . 1 . 2]" 1
45 1 14 TRP H 1 14 TRP HZ3 . . 5.500 5.611 5.594 5.633 0.133 9 0 "[ . 1 . 2]" 1
46 1 4 TYR QD 1 6 ALA H . . 7.630 5.072 4.690 5.765 . 0 0 "[ . 1 . 2]" 1
47 1 5 HIS H 1 14 TRP HZ3 . . 5.500 5.347 4.900 5.525 0.025 9 0 "[ . 1 . 2]" 1
48 1 4 TYR QD 1 5 HIS H . . 6.630 2.950 2.765 3.050 . 0 0 "[ . 1 . 2]" 1
49 1 10 HYP HG 1 12 SER H . . 5.310 4.860 4.650 4.999 . 0 0 "[ . 1 . 2]" 1
50 1 14 TRP HA 1 14 TRP HE3 . . 4.940 4.900 4.834 4.966 0.026 9 0 "[ . 1 . 2]" 1
51 1 2 TRP HA 1 2 TRP HE3 . . 5.310 4.336 2.186 4.853 . 0 0 "[ . 1 . 2]" 1
52 1 2 TRP HE3 1 3 GLU HA . . 5.500 4.979 4.618 5.577 0.077 15 0 "[ . 1 . 2]" 1
53 1 7 HIS HB3 1 7 HIS HD2 . . 3.900 2.701 2.560 3.928 0.028 12 0 "[ . 1 . 2]" 1
54 1 7 HIS H 1 7 HIS HD2 . . 5.500 4.766 4.677 5.162 . 0 0 "[ . 1 . 2]" 1
55 1 8 PRO HA 1 8 PRO HG2 . . 3.670 3.778 3.766 3.782 0.112 8 0 "[ . 1 . 2]" 1
56 1 7 HIS H 1 8 PRO HD2 . . 5.040 2.202 2.150 2.256 . 0 0 "[ . 1 . 2]" 1
57 1 7 HIS H 1 8 PRO HD3 . . 5.380 3.119 3.015 3.167 . 0 0 "[ . 1 . 2]" 1
58 1 5 HIS HB2 1 14 TRP HZ3 . . 4.570 4.457 4.295 4.620 0.050 17 0 "[ . 1 . 2]" 1
59 1 5 HIS HB3 1 14 TRP HZ3 . . 4.450 4.367 4.073 4.466 0.016 16 0 "[ . 1 . 2]" 1
60 1 8 PRO HB2 1 8 PRO HG2 . . 2.400 2.386 2.383 2.392 . 0 0 "[ . 1 . 2]" 1
61 1 8 PRO HB2 1 8 PRO HG3 . . 2.660 2.680 2.676 2.682 0.022 13 0 "[ . 1 . 2]" 1
62 1 8 PRO HD3 1 8 PRO HG2 . . 3.000 3.011 3.010 3.013 0.013 17 0 "[ . 1 . 2]" 1
63 1 8 PRO HD3 1 8 PRO HG3 . . 3.050 2.363 2.358 2.366 . 0 0 "[ . 1 . 2]" 1
64 1 8 PRO HD2 1 8 PRO HG3 . . 2.900 2.706 2.702 2.709 . 0 0 "[ . 1 . 2]" 1
65 1 8 PRO HB2 1 8 PRO HD2 . . 4.260 4.130 4.126 4.132 . 0 0 "[ . 1 . 2]" 1
66 1 8 PRO HA 1 8 PRO HG3 . . 4.170 4.095 4.085 4.111 . 0 0 "[ . 1 . 2]" 1
67 1 3 GLU QG 1 4 TYR H . . 6.380 2.977 1.899 4.083 . 0 0 "[ . 1 . 2]" 1
68 1 8 PRO HG3 1 9 LYS H . . 5.470 3.917 3.839 4.128 . 0 0 "[ . 1 . 2]" 1
69 1 4 TYR QE 1 6 ALA HA . . 7.630 3.329 2.847 4.765 . 0 0 "[ . 1 . 2]" 1
70 1 14 TRP HB2 1 14 TRP HZ3 . . 4.800 4.819 4.805 4.824 0.024 9 0 "[ . 1 . 2]" 1
71 1 14 TRP HB3 1 14 TRP HZ3 . . 5.850 5.934 5.905 5.952 0.102 8 0 "[ . 1 . 2]" 1
72 1 4 TYR QE 1 6 ALA H . . 6.630 5.239 4.839 6.257 . 0 0 "[ . 1 . 2]" 1
73 1 14 TRP H 1 14 TRP HD1 . . 5.500 4.690 4.551 4.779 . 0 0 "[ . 1 . 2]" 1
74 1 2 TRP HD1 1 3 GLU H . . 5.500 4.974 4.680 5.530 0.030 15 0 "[ . 1 . 2]" 1
75 1 6 ALA MB 1 7 HIS H . . 5.120 2.569 2.487 2.641 . 0 0 "[ . 1 . 2]" 1
76 1 6 ALA MB 1 7 HIS HD2 . . 6.520 6.116 6.047 6.400 . 0 0 "[ . 1 . 2]" 1
77 1 4 TYR QE 1 6 ALA MB . . 6.650 4.229 3.615 5.934 . 0 0 "[ . 1 . 2]" 1
78 1 6 ALA MB 1 7 HIS HA . . 6.520 4.307 4.272 4.352 . 0 0 "[ . 1 . 2]" 1
79 1 5 HIS HA 1 6 ALA MB . . 6.240 4.059 4.021 4.077 . 0 0 "[ . 1 . 2]" 1
80 1 5 HIS HB2 1 6 ALA MB . . 6.490 4.568 4.321 4.708 . 0 0 "[ . 1 . 2]" 1
81 1 6 ALA MB 1 9 LYS QE . . 6.400 5.065 4.520 5.746 . 0 0 "[ . 1 . 2]" 1
82 1 4 TYR QD 1 6 ALA MB . . 6.650 4.678 4.176 5.603 . 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 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 7 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 HYP 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 7 HIS HA 1 8 PRO HD3 . . 4.230 4.202 4.167 4.211 . 0 0 "[ . 1 . 2]" 2
2 1 7 HIS HA 1 8 PRO HD2 . . 4.100 4.076 4.066 4.094 . 0 0 "[ . 1 . 2]" 2
3 1 9 LYS QG 1 10 HYP HA . . 6.380 4.585 4.378 5.734 . 0 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 2
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 49.903
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0624
_Distance_constraint_stats_list.Viol_average_violations_only 0.0624
_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 11 ASN 2.495 0.089 15 0 "[ . 1 . 2]"
1 14 TRP 2.495 0.089 15 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 11 ASN O 1 14 TRP H . . 2.200 2.257 2.240 2.278 0.078 15 0 "[ . 1 . 2]" 3
2 1 11 ASN O 1 14 TRP N . . 3.200 3.268 3.254 3.289 0.089 15 0 "[ . 1 . 2]" 3
stop_
save_
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