NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632954 |
6hn9   |
34313 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6hn9
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 3
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 176.580
_Distance_constraint_stats_list.Viol_max 0.334
_Distance_constraint_stats_list.Viol_rms 0.1175
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1472
_Distance_constraint_stats_list.Viol_average_violations_only 0.2102
_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 24 CYS 8.829 0.334 1 0 "[ . 1 . 2]"
1 29 CYS 8.829 0.334 1 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 24 CYS SG 1 29 CYS SG . . 2.000 1.923 1.840 2.194 0.194 9 0 "[ . 1 . 2]" 1
2 1 24 CYS SG 1 29 CYS CB . . 3.000 3.226 3.057 3.310 0.310 8 0 "[ . 1 . 2]" 1
3 1 24 CYS CB 1 29 CYS SG . . 3.000 3.198 2.987 3.334 0.334 1 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 205
_Distance_constraint_stats_list.Viol_count 915
_Distance_constraint_stats_list.Viol_total 2005.221
_Distance_constraint_stats_list.Viol_max 0.554
_Distance_constraint_stats_list.Viol_rms 0.0640
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0245
_Distance_constraint_stats_list.Viol_average_violations_only 0.1096
_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 1 GLY 3.753 0.436 18 0 "[ . 1 . 2]"
1 2 PHE 5.409 0.222 10 0 "[ . 1 . 2]"
1 3 TRP 15.990 0.436 18 0 "[ . 1 . 2]"
1 4 SER 9.823 0.398 17 0 "[ . 1 . 2]"
1 5 SER 4.936 0.405 7 0 "[ . 1 . 2]"
1 6 VAL 9.891 0.256 13 0 "[ . 1 . 2]"
1 7 TRP 9.111 0.256 13 0 "[ . 1 . 2]"
1 8 ASP 4.698 0.115 6 0 "[ . 1 . 2]"
1 9 GLY 0.943 0.041 13 0 "[ . 1 . 2]"
1 10 ALA 8.121 0.215 4 0 "[ . 1 . 2]"
1 11 LYS 0.891 0.104 4 0 "[ . 1 . 2]"
1 12 ASN 2.342 0.136 7 0 "[ . 1 . 2]"
1 13 VAL 7.103 0.215 4 0 "[ . 1 . 2]"
1 14 GLY 0.637 0.067 20 0 "[ . 1 . 2]"
1 15 THR 2.366 0.347 7 0 "[ . 1 . 2]"
1 16 ALA 2.589 0.119 12 0 "[ . 1 . 2]"
1 17 ILE 0.121 0.025 5 0 "[ . 1 . 2]"
1 18 ILE 7.240 0.239 12 0 "[ . 1 . 2]"
1 19 LYS 8.153 0.250 18 0 "[ . 1 . 2]"
1 20 ASN 8.876 0.250 18 0 "[ . 1 . 2]"
1 21 ALA 7.953 0.264 2 0 "[ . 1 . 2]"
1 22 LYS 3.305 0.220 12 0 "[ . 1 . 2]"
1 23 VAL 4.433 0.382 15 0 "[ . 1 . 2]"
1 24 CYS 0.573 0.382 15 0 "[ . 1 . 2]"
1 25 VAL 0.978 0.268 10 0 "[ . 1 . 2]"
1 26 TYR 0.605 0.102 9 0 "[ . 1 . 2]"
1 27 ALA 7.122 0.437 14 0 "[ . 1 . 2]"
1 28 VAL 12.922 0.475 15 0 "[ . 1 . 2]"
1 29 CYS 10.592 0.554 8 1 "[ . + 1 . 2]"
1 30 VAL 6.393 0.554 8 1 "[ . + 1 . 2]"
1 31 SER 5.408 0.437 14 0 "[ . 1 . 2]"
1 32 HIS 3.862 0.220 10 0 "[ . 1 . 2]"
1 33 LYS 3.430 0.206 4 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 14 GLY QA 1 18 ILE MD . . 3.970 3.749 3.168 4.026 0.056 13 0 "[ . 1 . 2]" 2
2 1 6 VAL HA 1 6 VAL QG . . 3.020 2.142 1.968 2.233 . 0 0 "[ . 1 . 2]" 2
3 1 13 VAL HA 1 13 VAL MG2 . . 3.260 2.211 2.142 2.263 . 0 0 "[ . 1 . 2]" 2
4 1 18 ILE HA 1 18 ILE HG13 . . 3.710 3.073 2.288 3.793 0.083 19 0 "[ . 1 . 2]" 2
5 1 18 ILE HA 1 18 ILE MD . . 3.700 3.234 1.950 3.824 0.124 6 0 "[ . 1 . 2]" 2
6 1 18 ILE HA 1 18 ILE MG . . 3.180 2.351 2.131 2.433 . 0 0 "[ . 1 . 2]" 2
7 1 25 VAL HA 1 25 VAL QG . . 2.990 1.958 1.920 2.178 . 0 0 "[ . 1 . 2]" 2
8 1 12 ASN HB2 1 13 VAL H . . 3.660 3.696 3.690 3.707 0.047 7 0 "[ . 1 . 2]" 2
9 1 12 ASN H 1 13 VAL H . . 2.840 2.399 2.372 2.541 . 0 0 "[ . 1 . 2]" 2
10 1 13 VAL H 1 13 VAL HB . . 3.150 2.300 2.183 2.319 . 0 0 "[ . 1 . 2]" 2
11 1 13 VAL H 1 13 VAL MG1 . . 3.780 3.684 3.566 3.699 . 0 0 "[ . 1 . 2]" 2
12 1 12 ASN HB3 1 13 VAL H . . 3.470 2.863 2.850 2.886 . 0 0 "[ . 1 . 2]" 2
13 1 13 VAL H 1 13 VAL MG2 . . 3.150 2.622 2.546 2.868 . 0 0 "[ . 1 . 2]" 2
14 1 10 ALA HA 1 13 VAL H . . 3.060 3.184 3.173 3.252 0.192 7 0 "[ . 1 . 2]" 2
15 1 3 TRP HE3 1 6 VAL QG . . 3.460 2.126 1.921 2.696 . 0 0 "[ . 1 . 2]" 2
16 1 6 VAL QG 1 7 TRP HD1 . . 3.810 3.197 2.999 3.979 0.169 13 0 "[ . 1 . 2]" 2
17 1 15 THR H 1 16 ALA H . . 3.180 2.768 2.719 2.824 . 0 0 "[ . 1 . 2]" 2
18 1 15 THR H 1 15 THR HB . . 3.250 2.469 2.371 3.597 0.347 7 0 "[ . 1 . 2]" 2
19 1 15 THR H 1 15 THR MG . . 3.730 2.308 2.027 2.413 . 0 0 "[ . 1 . 2]" 2
20 1 12 ASN HA 1 15 THR H . . 3.930 3.788 3.446 3.955 0.025 20 0 "[ . 1 . 2]" 2
21 1 14 GLY QA 1 15 THR H . . 3.210 2.584 2.554 2.728 . 0 0 "[ . 1 . 2]" 2
22 1 4 SER H 1 4 SER HB3 . . 3.490 3.013 2.656 3.506 0.016 14 0 "[ . 1 . 2]" 2
23 1 3 TRP HA 1 4 SER H . . 3.490 3.436 3.399 3.492 0.002 13 0 "[ . 1 . 2]" 2
24 1 4 SER H 1 4 SER HB2 . . 3.360 2.450 2.241 3.661 0.301 20 0 "[ . 1 . 2]" 2
25 1 3 TRP H 1 4 SER H . . 2.600 2.725 2.683 2.818 0.218 13 0 "[ . 1 . 2]" 2
26 1 3 TRP HB2 1 4 SER H . . 3.610 3.449 3.068 4.008 0.398 17 0 "[ . 1 . 2]" 2
27 1 4 SER H 1 5 SER H . . 3.010 2.232 2.187 2.408 . 0 0 "[ . 1 . 2]" 2
28 1 18 ILE H 1 18 ILE MD . . 4.130 3.148 1.912 3.748 . 0 0 "[ . 1 . 2]" 2
29 1 6 VAL HA 1 9 GLY H . . 3.980 4.004 3.990 4.021 0.041 13 0 "[ . 1 . 2]" 2
30 1 20 ASN H 1 21 ALA H . . 3.060 2.251 2.095 2.619 . 0 0 "[ . 1 . 2]" 2
31 1 20 ASN HB3 1 21 ALA H . . 4.420 3.608 3.479 4.252 . 0 0 "[ . 1 . 2]" 2
32 1 21 ALA H 1 22 LYS H . . 3.600 2.742 2.301 3.195 . 0 0 "[ . 1 . 2]" 2
33 1 20 ASN HA 1 21 ALA H . . 3.370 3.465 3.037 3.512 0.142 1 0 "[ . 1 . 2]" 2
34 1 3 TRP HE3 1 6 VAL HB . . 3.780 3.861 3.426 3.897 0.117 19 0 "[ . 1 . 2]" 2
35 1 23 VAL HB 1 25 VAL H . . 4.330 3.306 2.707 4.435 0.105 16 0 "[ . 1 . 2]" 2
36 1 12 ASN H 1 12 ASN HB2 . . 3.490 2.324 2.248 2.342 . 0 0 "[ . 1 . 2]" 2
37 1 16 ALA H 1 16 ALA MB . . 2.840 2.193 2.117 2.245 . 0 0 "[ . 1 . 2]" 2
38 1 15 THR HB 1 16 ALA H . . 3.850 3.912 3.758 3.936 0.086 14 0 "[ . 1 . 2]" 2
39 1 13 VAL HA 1 16 ALA H . . 3.920 3.904 3.774 3.946 0.026 1 0 "[ . 1 . 2]" 2
40 1 15 THR HA 1 16 ALA H . . 3.500 3.506 3.494 3.550 0.050 7 0 "[ . 1 . 2]" 2
41 1 12 ASN HA 1 16 ALA H . . 4.370 3.937 3.750 4.399 0.029 7 0 "[ . 1 . 2]" 2
42 1 14 GLY QA 1 16 ALA H . . 4.660 3.802 3.707 4.103 . 0 0 "[ . 1 . 2]" 2
43 1 10 ALA MB 1 12 ASN H . . 4.690 4.510 4.301 4.641 . 0 0 "[ . 1 . 2]" 2
44 1 12 ASN H 1 12 ASN HB3 . . 3.320 2.853 2.848 2.880 . 0 0 "[ . 1 . 2]" 2
45 1 11 LYS HB3 1 12 ASN H . . 5.010 2.663 2.354 3.838 . 0 0 "[ . 1 . 2]" 2
46 1 11 LYS HB2 1 12 ASN H . . 4.460 3.849 2.770 3.940 . 0 0 "[ . 1 . 2]" 2
47 1 19 LYS QD 1 20 ASN H . . 4.540 4.563 3.413 4.790 0.250 18 0 "[ . 1 . 2]" 2
48 1 19 LYS HA 1 20 ASN H . . 3.360 3.493 3.445 3.548 0.188 12 0 "[ . 1 . 2]" 2
49 1 20 ASN H 1 20 ASN HB3 . . 3.480 3.519 3.483 3.673 0.193 3 0 "[ . 1 . 2]" 2
50 1 18 ILE HA 1 20 ASN H . . 4.180 4.053 3.852 4.219 0.039 12 0 "[ . 1 . 2]" 2
51 1 19 LYS QB 1 20 ASN H . . 3.330 2.869 2.608 3.557 0.227 17 0 "[ . 1 . 2]" 2
52 1 25 VAL H 1 25 VAL QG . . 3.400 2.064 1.912 2.521 . 0 0 "[ . 1 . 2]" 2
53 1 14 GLY H 1 15 THR H . . 2.780 2.747 2.643 2.847 0.067 20 0 "[ . 1 . 2]" 2
54 1 13 VAL HB 1 14 GLY H . . 3.700 2.627 2.419 2.857 . 0 0 "[ . 1 . 2]" 2
55 1 13 VAL MG2 1 14 GLY H . . 4.430 4.008 3.911 4.137 . 0 0 "[ . 1 . 2]" 2
56 1 11 LYS HA 1 14 GLY H . . 4.590 3.988 3.811 4.150 . 0 0 "[ . 1 . 2]" 2
57 1 2 PHE HZ 1 6 VAL QG . . 4.250 3.154 2.757 3.896 . 0 0 "[ . 1 . 2]" 2
58 1 6 VAL QG 1 7 TRP H . . 3.870 1.925 1.856 3.043 . 0 0 "[ . 1 . 2]" 2
59 1 6 VAL H 1 7 TRP H . . 2.990 2.498 2.451 2.574 . 0 0 "[ . 1 . 2]" 2
60 1 7 TRP H 1 7 TRP HB3 . . 3.500 3.626 3.614 3.633 0.133 20 0 "[ . 1 . 2]" 2
61 1 6 VAL HB 1 7 TRP H . . 3.600 3.700 2.292 3.835 0.235 6 0 "[ . 1 . 2]" 2
62 1 4 SER HA 1 7 TRP H . . 3.790 3.690 3.471 3.811 0.021 15 0 "[ . 1 . 2]" 2
63 1 7 TRP H 1 7 TRP HB2 . . 3.120 2.529 2.471 2.675 . 0 0 "[ . 1 . 2]" 2
64 1 27 ALA H 1 27 ALA MB . . 3.500 2.199 2.127 2.222 . 0 0 "[ . 1 . 2]" 2
65 1 25 VAL QG 1 26 TYR QD . . 3.710 2.441 1.978 3.756 0.046 10 0 "[ . 1 . 2]" 2
66 1 25 VAL HB 1 26 TYR QD . . 4.820 4.082 3.176 4.892 0.072 9 0 "[ . 1 . 2]" 2
67 1 26 TYR HA 1 26 TYR QD . . 3.430 2.814 2.660 2.950 . 0 0 "[ . 1 . 2]" 2
68 1 25 VAL HA 1 26 TYR QD . . 4.980 4.491 4.191 4.682 . 0 0 "[ . 1 . 2]" 2
69 1 6 VAL QG 1 7 TRP HZ2 . . 4.750 3.665 3.500 4.415 . 0 0 "[ . 1 . 2]" 2
70 1 30 VAL QG 1 32 HIS HD2 . . 3.780 2.762 1.930 3.970 0.190 10 0 "[ . 1 . 2]" 2
71 1 24 CYS HB3 1 25 VAL H . . 4.210 3.733 3.235 4.196 . 0 0 "[ . 1 . 2]" 2
72 1 24 CYS H 1 24 CYS HB3 . . 4.140 3.560 2.730 3.612 . 0 0 "[ . 1 . 2]" 2
73 1 10 ALA HA 1 13 VAL HB . . 3.720 2.003 1.990 2.164 . 0 0 "[ . 1 . 2]" 2
74 1 27 ALA MB 1 32 HIS H . . 4.400 3.357 2.581 4.422 0.022 10 0 "[ . 1 . 2]" 2
75 1 31 SER HB3 1 32 HIS H . . 4.910 4.324 3.994 4.627 . 0 0 "[ . 1 . 2]" 2
76 1 31 SER HB2 1 32 HIS H . . 4.100 3.728 3.184 4.320 0.220 10 0 "[ . 1 . 2]" 2
77 1 6 VAL QG 1 7 TRP HZ3 . . 4.720 3.855 3.622 4.787 0.067 13 0 "[ . 1 . 2]" 2
78 1 6 VAL H 1 6 VAL QG . . 3.700 2.195 1.983 2.310 . 0 0 "[ . 1 . 2]" 2
79 1 5 SER HA 1 6 VAL H . . 3.360 3.387 3.360 3.413 0.053 6 0 "[ . 1 . 2]" 2
80 1 6 VAL H 1 6 VAL HB . . 3.160 2.500 2.432 2.854 . 0 0 "[ . 1 . 2]" 2
81 1 6 VAL H 1 7 TRP HB2 . . 4.720 4.801 4.766 4.976 0.256 13 0 "[ . 1 . 2]" 2
82 1 21 ALA H 1 21 ALA MB . . 3.030 2.355 2.070 2.814 . 0 0 "[ . 1 . 2]" 2
83 1 21 ALA MB 1 22 LYS H . . 3.500 3.181 1.906 3.690 0.190 14 0 "[ . 1 . 2]" 2
84 1 19 LYS H 1 19 LYS QE . . 5.430 4.841 4.148 5.462 0.032 16 0 "[ . 1 . 2]" 2
85 1 18 ILE H 1 18 ILE HB . . 3.020 2.527 2.428 2.731 . 0 0 "[ . 1 . 2]" 2
86 1 16 ALA MB 1 18 ILE H . . 4.780 4.367 4.229 4.510 . 0 0 "[ . 1 . 2]" 2
87 1 18 ILE H 1 18 ILE HG12 . . 3.700 3.210 1.943 3.939 0.239 12 0 "[ . 1 . 2]" 2
88 1 15 THR HA 1 18 ILE H . . 4.190 3.659 3.400 3.762 . 0 0 "[ . 1 . 2]" 2
89 1 18 ILE H 1 18 ILE MG . . 3.660 3.764 3.747 3.774 0.114 17 0 "[ . 1 . 2]" 2
90 1 16 ALA HA 1 18 ILE H . . 4.190 4.227 4.100 4.309 0.119 12 0 "[ . 1 . 2]" 2
91 1 18 ILE H 1 19 LYS QB . . 4.430 4.265 4.051 4.571 0.141 2 0 "[ . 1 . 2]" 2
92 1 13 VAL MG1 1 14 GLY H . . 3.310 2.896 2.650 3.139 . 0 0 "[ . 1 . 2]" 2
93 1 17 ILE H 1 17 ILE QG . . 3.880 1.975 1.903 2.273 . 0 0 "[ . 1 . 2]" 2
94 1 29 CYS H 1 29 CYS HB2 . . 3.930 3.230 3.016 3.585 . 0 0 "[ . 1 . 2]" 2
95 1 28 VAL MG2 1 29 CYS H . . 3.890 3.992 3.370 4.365 0.475 15 0 "[ . 1 . 2]" 2
96 1 28 VAL HA 1 29 CYS H . . 3.380 2.416 2.281 2.778 . 0 0 "[ . 1 . 2]" 2
97 1 25 VAL HB 1 29 CYS H . . 4.160 3.720 3.028 4.428 0.268 10 0 "[ . 1 . 2]" 2
98 1 17 ILE MG 1 19 LYS H . . 5.090 5.032 4.937 5.115 0.025 5 0 "[ . 1 . 2]" 2
99 1 23 VAL H 1 23 VAL QG . . 3.800 1.974 1.838 2.457 . 0 0 "[ . 1 . 2]" 2
100 1 23 VAL H 1 28 VAL HA . . 4.850 4.822 3.827 4.999 0.149 16 0 "[ . 1 . 2]" 2
101 1 21 ALA MB 1 23 VAL H . . 3.980 4.122 3.975 4.244 0.264 2 0 "[ . 1 . 2]" 2
102 1 20 ASN HB2 1 21 ALA H . . 4.210 3.068 2.839 4.032 . 0 0 "[ . 1 . 2]" 2
103 1 20 ASN H 1 20 ASN HB2 . . 3.640 2.270 2.181 2.795 . 0 0 "[ . 1 . 2]" 2
104 1 17 ILE H 1 17 ILE MD . . 4.350 3.157 3.055 3.238 . 0 0 "[ . 1 . 2]" 2
105 1 16 ALA H 1 17 ILE H . . 3.170 2.710 2.466 2.833 . 0 0 "[ . 1 . 2]" 2
106 1 16 ALA MB 1 17 ILE H . . 3.350 2.400 2.221 2.676 . 0 0 "[ . 1 . 2]" 2
107 1 17 ILE H 1 17 ILE MG . . 3.830 3.766 3.763 3.772 . 0 0 "[ . 1 . 2]" 2
108 1 16 ALA HA 1 17 ILE H . . 3.560 3.560 3.516 3.572 0.012 5 0 "[ . 1 . 2]" 2
109 1 17 ILE H 1 17 ILE HB . . 3.120 2.608 2.507 2.634 . 0 0 "[ . 1 . 2]" 2
110 1 14 GLY QA 1 17 ILE H . . 4.320 3.445 3.159 3.623 . 0 0 "[ . 1 . 2]" 2
111 1 2 PHE HB2 1 3 TRP H . . 3.750 3.840 3.674 3.896 0.146 12 0 "[ . 1 . 2]" 2
112 1 1 GLY HA2 1 3 TRP H . . 4.480 4.261 4.044 4.508 0.028 17 0 "[ . 1 . 2]" 2
113 1 1 GLY HA3 1 3 TRP H . . 4.120 4.288 3.952 4.556 0.436 18 0 "[ . 1 . 2]" 2
114 1 3 TRP H 1 3 TRP HB3 . . 3.310 3.299 2.814 3.526 0.216 1 0 "[ . 1 . 2]" 2
115 1 2 PHE HB3 1 3 TRP H . . 3.870 2.434 2.271 2.525 . 0 0 "[ . 1 . 2]" 2
116 1 2 PHE QE 1 3 TRP H . . 4.910 4.874 4.213 5.111 0.201 13 0 "[ . 1 . 2]" 2
117 1 3 TRP H 1 3 TRP HB2 . . 3.620 2.215 2.098 2.275 . 0 0 "[ . 1 . 2]" 2
118 1 2 PHE H 1 3 TRP H . . 3.770 2.812 2.674 3.830 0.060 18 0 "[ . 1 . 2]" 2
119 1 2 PHE QD 1 3 TRP H . . 3.920 2.907 2.337 3.427 . 0 0 "[ . 1 . 2]" 2
120 1 26 TYR H 1 26 TYR HB2 . . 3.720 2.660 2.572 2.819 . 0 0 "[ . 1 . 2]" 2
121 1 26 TYR H 1 26 TYR HB3 . . 3.860 3.585 3.567 3.606 . 0 0 "[ . 1 . 2]" 2
122 1 7 TRP HE3 1 8 ASP H . . 6.000 5.484 5.425 5.851 . 0 0 "[ . 1 . 2]" 2
123 1 2 PHE QE 1 6 VAL QG . . 4.080 2.825 2.159 3.223 . 0 0 "[ . 1 . 2]" 2
124 1 2 PHE QE 1 3 TRP HA . . 4.810 3.979 3.648 4.426 . 0 0 "[ . 1 . 2]" 2
125 1 19 LYS HA 1 20 ASN HD21 . . 4.560 4.583 4.377 4.762 0.202 17 0 "[ . 1 . 2]" 2
126 1 20 ASN HA 1 20 ASN HD21 . . 4.880 2.603 2.186 3.139 . 0 0 "[ . 1 . 2]" 2
127 1 27 ALA H 1 28 VAL H . . 3.210 3.334 3.208 3.385 0.175 10 0 "[ . 1 . 2]" 2
128 1 22 LYS H 1 22 LYS QE . . 5.220 4.578 3.488 5.222 0.002 17 0 "[ . 1 . 2]" 2
129 1 22 LYS H 1 22 LYS QB . . 3.270 2.419 2.120 2.870 . 0 0 "[ . 1 . 2]" 2
130 1 22 LYS H 1 22 LYS QD . . 3.890 3.403 2.007 3.978 0.088 5 0 "[ . 1 . 2]" 2
131 1 21 ALA HA 1 22 LYS H . . 3.350 3.064 2.313 3.570 0.220 12 0 "[ . 1 . 2]" 2
132 1 22 LYS H 1 22 LYS QG . . 3.980 2.566 1.844 4.033 0.053 19 0 "[ . 1 . 2]" 2
133 1 27 ALA MB 1 28 VAL H . . 3.620 1.845 1.810 1.890 . 0 0 "[ . 1 . 2]" 2
134 1 28 VAL H 1 28 VAL MG2 . . 3.850 3.237 2.239 3.968 0.118 17 0 "[ . 1 . 2]" 2
135 1 27 ALA HA 1 28 VAL H . . 3.570 3.473 3.439 3.494 . 0 0 "[ . 1 . 2]" 2
136 1 28 VAL H 1 28 VAL MG1 . . 3.590 3.213 2.218 4.002 0.412 10 0 "[ . 1 . 2]" 2
137 1 28 VAL H 1 28 VAL HB . . 3.520 3.332 2.912 3.828 0.308 20 0 "[ . 1 . 2]" 2
138 1 24 CYS HB2 1 25 VAL H . . 4.250 2.433 1.963 3.465 . 0 0 "[ . 1 . 2]" 2
139 1 18 ILE H 1 18 ILE HG13 . . 3.750 2.800 2.228 3.766 0.016 17 0 "[ . 1 . 2]" 2
140 1 18 ILE HA 1 22 LYS QD . . 5.550 4.948 3.298 5.688 0.138 11 0 "[ . 1 . 2]" 2
141 1 4 SER HA 1 7 TRP HD1 . . 4.410 3.081 2.650 3.349 . 0 0 "[ . 1 . 2]" 2
142 1 8 ASP H 1 9 GLY H . . 3.030 2.528 2.467 2.594 . 0 0 "[ . 1 . 2]" 2
143 1 8 ASP H 1 8 ASP HB3 . . 3.550 2.654 2.275 3.551 0.001 7 0 "[ . 1 . 2]" 2
144 1 8 ASP H 1 8 ASP HB2 . . 3.250 2.542 2.213 2.892 . 0 0 "[ . 1 . 2]" 2
145 1 6 VAL H 1 8 ASP H . . 3.770 3.849 3.609 3.885 0.115 6 0 "[ . 1 . 2]" 2
146 1 5 SER HA 1 8 ASP H . . 3.830 3.440 3.386 3.773 . 0 0 "[ . 1 . 2]" 2
147 1 7 TRP HB3 1 8 ASP H . . 4.300 3.783 3.733 3.939 . 0 0 "[ . 1 . 2]" 2
148 1 7 TRP HD1 1 8 ASP H . . 4.660 4.704 4.173 4.769 0.109 15 0 "[ . 1 . 2]" 2
149 1 4 SER HA 1 8 ASP H . . 4.220 4.228 3.663 4.293 0.073 20 0 "[ . 1 . 2]" 2
150 1 7 TRP HB2 1 8 ASP H . . 3.620 2.675 2.632 2.733 . 0 0 "[ . 1 . 2]" 2
151 1 8 ASP H 1 11 LYS H . . 4.600 4.645 4.621 4.704 0.104 4 0 "[ . 1 . 2]" 2
152 1 6 VAL HA 1 10 ALA H . . 4.010 3.631 3.493 4.019 0.009 4 0 "[ . 1 . 2]" 2
153 1 9 GLY H 1 10 ALA H . . 2.730 2.742 2.577 2.763 0.033 16 0 "[ . 1 . 2]" 2
154 1 10 ALA H 1 12 ASN H . . 4.180 4.240 3.850 4.316 0.136 7 0 "[ . 1 . 2]" 2
155 1 10 ALA H 1 13 VAL HB . . 4.300 4.482 4.474 4.515 0.215 4 0 "[ . 1 . 2]" 2
156 1 10 ALA H 1 10 ALA MB . . 2.840 2.228 2.199 2.269 . 0 0 "[ . 1 . 2]" 2
157 1 9 GLY HA3 1 10 ALA H . . 3.050 2.720 2.694 2.911 . 0 0 "[ . 1 . 2]" 2
158 1 10 ALA H 1 11 LYS H . . 4.550 2.701 2.596 2.729 . 0 0 "[ . 1 . 2]" 2
159 1 13 VAL MG1 1 14 GLY QA . . 4.750 2.923 2.804 3.020 . 0 0 "[ . 1 . 2]" 2
160 1 33 LYS H 1 33 LYS QB . . 3.740 2.371 2.138 2.986 . 0 0 "[ . 1 . 2]" 2
161 1 25 VAL HB 1 26 TYR QE . . 5.770 5.644 4.748 5.872 0.102 9 0 "[ . 1 . 2]" 2
162 1 31 SER HB2 1 33 LYS QB . . 3.870 3.496 2.855 3.823 . 0 0 "[ . 1 . 2]" 2
163 1 15 THR MG 1 16 ALA H . . 3.740 2.227 2.052 3.644 . 0 0 "[ . 1 . 2]" 2
164 1 1 GLY HA2 1 2 PHE H . . 3.420 2.249 2.141 3.406 . 0 0 "[ . 1 . 2]" 2
165 1 18 ILE H 1 19 LYS H . . 2.950 2.462 2.396 2.537 . 0 0 "[ . 1 . 2]" 2
166 1 14 GLY QA 1 17 ILE HB . . 3.890 3.137 2.752 3.332 . 0 0 "[ . 1 . 2]" 2
167 1 2 PHE QD 1 6 VAL QG . . 4.210 3.656 2.497 3.949 . 0 0 "[ . 1 . 2]" 2
168 1 1 GLY HA3 1 2 PHE H . . 3.360 3.108 2.180 3.392 0.032 13 0 "[ . 1 . 2]" 2
169 1 23 VAL QG 1 24 CYS H . . 4.230 2.951 1.857 3.502 . 0 0 "[ . 1 . 2]" 2
170 1 33 LYS H 1 33 LYS QG . . 4.050 3.021 1.973 4.044 . 0 0 "[ . 1 . 2]" 2
171 1 2 PHE QD 1 4 SER H . . 4.650 4.751 4.591 4.872 0.222 10 0 "[ . 1 . 2]" 2
172 1 30 VAL HA 1 31 SER H . . 3.280 2.619 2.164 3.539 0.259 10 0 "[ . 1 . 2]" 2
173 1 2 PHE H 1 2 PHE HB3 . . 3.200 2.382 2.245 3.387 0.187 18 0 "[ . 1 . 2]" 2
174 1 17 ILE QG 1 19 LYS H . . 5.760 5.542 5.482 5.664 . 0 0 "[ . 1 . 2]" 2
175 1 23 VAL H 1 23 VAL HB . . 3.900 3.433 2.465 3.614 . 0 0 "[ . 1 . 2]" 2
176 1 4 SER HB3 1 5 SER H . . 3.540 3.022 2.743 3.778 0.238 20 0 "[ . 1 . 2]" 2
177 1 5 SER H 1 5 SER HB3 . . 3.290 2.752 2.193 3.533 0.243 12 0 "[ . 1 . 2]" 2
178 1 33 LYS H 1 33 LYS QE . . 4.740 4.447 3.989 4.738 . 0 0 "[ . 1 . 2]" 2
179 1 2 PHE HA 1 2 PHE QD . . 3.470 2.804 2.354 3.173 . 0 0 "[ . 1 . 2]" 2
180 1 18 ILE HA 1 19 LYS H . . 3.450 3.506 3.489 3.524 0.074 5 0 "[ . 1 . 2]" 2
181 1 5 SER H 1 5 SER HB2 . . 3.180 2.756 2.176 3.585 0.405 7 0 "[ . 1 . 2]" 2
182 1 33 LYS H 1 33 LYS QD . . 4.540 3.945 2.094 4.538 . 0 0 "[ . 1 . 2]" 2
183 1 2 PHE QD 1 3 TRP HA . . 3.960 3.211 2.460 4.041 0.081 6 0 "[ . 1 . 2]" 2
184 1 30 VAL HB 1 31 SER H . . 3.810 2.813 1.880 3.998 0.188 20 0 "[ . 1 . 2]" 2
185 1 18 ILE HB 1 19 LYS H . . 3.500 2.794 2.708 2.871 . 0 0 "[ . 1 . 2]" 2
186 1 19 LYS H 1 19 LYS QG . . 3.890 3.165 2.386 4.062 0.172 9 0 "[ . 1 . 2]" 2
187 1 29 CYS HB3 1 30 VAL H . . 3.920 4.098 3.597 4.474 0.554 8 1 "[ . + 1 . 2]" 2
188 1 23 VAL HA 1 24 CYS H . . 3.170 2.520 2.160 3.552 0.382 15 0 "[ . 1 . 2]" 2
189 1 2 PHE HA 1 5 SER H . . 3.700 3.123 3.048 3.312 . 0 0 "[ . 1 . 2]" 2
190 1 30 VAL H 1 30 VAL QG . . 3.910 2.433 1.898 2.841 . 0 0 "[ . 1 . 2]" 2
191 1 29 CYS HB2 1 30 VAL H . . 4.170 4.143 3.896 4.424 0.254 10 0 "[ . 1 . 2]" 2
192 1 32 HIS H 1 32 HIS HB2 . . 4.020 2.271 2.183 2.498 . 0 0 "[ . 1 . 2]" 2
193 1 27 ALA MB 1 31 SER H . . 4.400 4.546 2.699 4.837 0.437 14 0 "[ . 1 . 2]" 2
194 1 19 LYS H 1 19 LYS QD . . 3.730 3.263 2.520 3.915 0.185 16 0 "[ . 1 . 2]" 2
195 1 19 LYS H 1 19 LYS QB . . 2.950 2.197 2.044 2.417 . 0 0 "[ . 1 . 2]" 2
196 1 24 CYS H 1 24 CYS HB2 . . 3.830 2.803 2.690 3.598 . 0 0 "[ . 1 . 2]" 2
197 1 32 HIS HA 1 33 LYS H . . 3.290 3.297 2.174 3.496 0.206 4 0 "[ . 1 . 2]" 2
198 1 13 VAL H 1 15 THR MG . . 4.260 4.044 3.881 4.400 0.140 7 0 "[ . 1 . 2]" 2
199 1 30 VAL QG 1 31 SER H . . 3.840 2.289 1.862 2.680 . 0 0 "[ . 1 . 2]" 2
200 1 11 LYS H 1 11 LYS QD . . 4.400 4.235 4.052 4.395 . 0 0 "[ . 1 . 2]" 2
201 1 23 VAL HB 1 24 CYS H . . 4.080 2.461 1.912 4.271 0.191 16 0 "[ . 1 . 2]" 2
202 1 4 SER HB2 1 5 SER H . . 3.550 3.495 2.948 3.767 0.217 20 0 "[ . 1 . 2]" 2
203 1 10 ALA MB 1 11 LYS H . . 4.510 2.430 2.257 2.512 . 0 0 "[ . 1 . 2]" 2
204 1 25 VAL QG 1 26 TYR QE . . 4.300 3.299 2.924 4.349 0.049 10 0 "[ . 1 . 2]" 2
205 1 2 PHE H 1 2 PHE HB2 . . 3.290 2.797 2.517 3.381 0.091 18 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 24
_Distance_constraint_stats_list.Viol_count 471
_Distance_constraint_stats_list.Viol_total 3692.455
_Distance_constraint_stats_list.Viol_max 0.829
_Distance_constraint_stats_list.Viol_rms 0.1978
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3846
_Distance_constraint_stats_list.Viol_average_violations_only 0.3920
_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 PHE 13.667 0.654 20 17 "[*********1-* *****+]"
1 5 SER 20.868 0.654 20 18 "[*********1-** *****+]"
1 7 TRP 16.625 0.526 13 10 "[ * - ***+*. ***]"
1 8 ASP 21.066 0.572 7 20 [******+*************]
1 9 GLY 10.793 0.517 13 2 "[ . - 1 + . 2]"
1 11 LYS 40.342 0.648 7 20 [****-*+*************]
1 12 ASN 36.843 0.598 7 20 [******+*************]
1 13 VAL 25.920 0.612 7 20 [******+*************]
1 14 GLY 18.632 0.633 18 13 "[****. * **** * +-*]"
1 15 THR 36.090 0.648 7 20 [******+************-]
1 16 ALA 31.555 0.598 7 16 "[****. +****** * -***]"
1 17 ILE 22.327 0.612 7 20 [******+*********-***]
1 18 ILE 32.499 0.829 5 18 "[****+*** ******* *-*]"
1 19 LYS 12.373 0.532 2 6 "[ +* . 1 * * * -]"
1 20 ASN 15.778 0.577 7 10 "[****. + **- * *2]"
1 22 LYS 13.867 0.829 5 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 1 2 PHE O 1 5 SER H . . 1.800 2.317 2.140 2.454 0.654 20 17 "[*********1-* *****+]" 3
2 1 2 PHE O 1 5 SER N . . 2.700 2.865 2.684 2.943 0.243 17 0 "[ . 1 . 2]" 3
3 1 5 SER O 1 9 GLY H . . 1.800 2.038 1.917 2.317 0.517 13 1 "[ . 1 + . 2]" 3
4 1 5 SER O 1 9 GLY N . . 2.700 2.822 2.746 3.006 0.306 4 0 "[ . 1 . 2]" 3
5 1 7 TRP O 1 11 LYS H . . 1.800 2.231 1.906 2.326 0.526 13 10 "[ * - ***+*. ***]" 3
6 1 7 TRP O 1 11 LYS N . . 2.700 3.100 2.820 3.182 0.482 13 0 "[ . 1 . 2]" 3
7 1 8 ASP O 1 12 ASN H . . 1.800 2.320 2.303 2.346 0.546 4 20 [***+**-*************] 3
8 1 8 ASP O 1 12 ASN N . . 2.700 3.233 3.207 3.272 0.572 7 20 [***-**+*************] 3
9 1 9 GLY O 1 13 VAL H . . 1.800 1.917 1.868 2.311 0.511 7 1 "[ . + 1 . 2]" 3
10 1 9 GLY O 1 13 VAL N . . 2.700 2.763 2.726 3.088 0.388 7 0 "[ . 1 . 2]" 3
11 1 11 LYS O 1 15 THR H . . 1.800 2.384 2.344 2.425 0.625 7 20 [******+********-****] 3
12 1 11 LYS O 1 15 THR N . . 2.700 3.302 3.275 3.348 0.648 7 20 [***-**+*************] 3
13 1 12 ASN O 1 16 ALA H . . 1.800 2.236 2.084 2.356 0.556 7 8 "[* . +* 1 ** . -* *]" 3
14 1 12 ASN O 1 16 ALA N . . 2.700 3.053 2.931 3.298 0.598 7 1 "[ . + 1 . 2]" 3
15 1 13 VAL O 1 17 ILE H . . 1.800 2.338 2.318 2.367 0.567 18 20 [****************-+**] 3
16 1 13 VAL O 1 17 ILE N . . 2.700 3.279 3.142 3.312 0.612 7 19 "[******+-******** ***]" 3
17 1 14 GLY O 1 18 ILE H . . 1.800 2.258 1.827 2.409 0.609 18 11 "[** . * **** * +-*]" 3
18 1 14 GLY O 1 18 ILE N . . 2.700 3.174 2.738 3.333 0.633 18 12 "[* **. * **** - +**]" 3
19 1 15 THR O 1 19 LYS H . . 1.800 2.150 1.856 2.332 0.532 2 6 "[ +* . 1 * * * -]" 3
20 1 15 THR O 1 19 LYS N . . 2.700 2.969 2.729 3.160 0.460 20 0 "[ . 1 . 2]" 3
21 1 16 ALA O 1 20 ASN H . . 1.800 2.221 1.880 2.377 0.577 7 10 "[*-**. + *** * *2]" 3
22 1 16 ALA O 1 20 ASN N . . 2.700 3.068 2.735 3.223 0.523 7 3 "[ . + *1- . 2]" 3
23 1 18 ILE O 1 22 LYS H . . 1.800 2.356 1.887 2.629 0.829 5 14 "[*- *+*** *** *.* **]" 3
24 1 18 ILE O 1 22 LYS N . . 2.700 2.823 2.642 3.286 0.586 12 1 "[ . 1 + . 2]" 3
stop_
save_
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