NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369280 |
1ba6   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ba6
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 249
_Distance_constraint_stats_list.Viol_count 784
_Distance_constraint_stats_list.Viol_total 989.452
_Distance_constraint_stats_list.Viol_max 0.451
_Distance_constraint_stats_list.Viol_rms 0.0758
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0397
_Distance_constraint_stats_list.Viol_average_violations_only 0.1262
_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 0.099 0.099 2 0 "[ . 1]"
1 2 ALA 1.118 0.219 7 0 "[ . 1]"
1 3 GLU 2.676 0.263 4 0 "[ . 1]"
1 4 PHE 2.928 0.249 2 0 "[ . 1]"
1 5 ARG 2.836 0.451 3 0 "[ . 1]"
1 6 HIS 5.413 0.451 3 0 "[ . 1]"
1 7 ASP 2.203 0.175 5 0 "[ . 1]"
1 8 SER 1.052 0.263 3 0 "[ . 1]"
1 9 GLY 0.026 0.026 6 0 "[ . 1]"
1 10 TYR 3.552 0.261 9 0 "[ . 1]"
1 11 GLU 2.879 0.174 5 0 "[ . 1]"
1 12 VAL 3.280 0.243 3 0 "[ . 1]"
1 13 HIS 5.127 0.257 7 0 "[ . 1]"
1 14 HIS 2.999 0.292 1 0 "[ . 1]"
1 15 GLN 1.764 0.251 3 0 "[ . 1]"
1 16 LYS 2.735 0.221 6 0 "[ . 1]"
1 17 LEU 1.241 0.221 6 0 "[ . 1]"
1 18 VAL 1.693 0.131 7 0 "[ . 1]"
1 19 PHE 1.150 0.121 6 0 "[ . 1]"
1 20 PHE 1.407 0.297 1 0 "[ . 1]"
1 21 ALA 5.948 0.366 8 0 "[ . 1]"
1 22 GLU 11.385 0.295 4 0 "[ . 1]"
1 23 ASP 8.404 0.345 1 0 "[ . 1]"
1 24 VAL 7.870 0.366 8 0 "[ . 1]"
1 25 GLY 5.851 0.332 1 0 "[ . 1]"
1 26 SER 4.599 0.345 1 0 "[ . 1]"
1 27 ASN 7.169 0.310 3 0 "[ . 1]"
1 28 LYS 2.556 0.259 7 0 "[ . 1]"
1 29 GLY 2.569 0.264 6 0 "[ . 1]"
1 30 ALA 1.428 0.244 2 0 "[ . 1]"
1 31 ILE 4.442 0.305 10 0 "[ . 1]"
1 32 ILE 1.209 0.291 2 0 "[ . 1]"
1 33 GLY 0.042 0.021 7 0 "[ . 1]"
1 34 LEU 0.722 0.190 5 0 "[ . 1]"
1 36 VAL 3.527 0.293 9 0 "[ . 1]"
1 37 GLY 1.091 0.169 1 0 "[ . 1]"
1 38 GLY 2.347 0.165 2 0 "[ . 1]"
1 39 VAL 4.496 0.257 4 0 "[ . 1]"
1 40 VAL 2.884 0.227 7 0 "[ . 1]"
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 ALA H 0.000 . 2.700 2.386 2.185 2.799 0.099 2 0 "[ . 1]" 1
2 1 1 ASP HB3 1 2 ALA H 0.000 . 5.000 3.712 2.276 4.467 . 0 0 "[ . 1]" 1
3 1 1 ASP HB2 1 2 ALA H 0.000 . 5.000 3.849 2.375 4.440 . 0 0 "[ . 1]" 1
4 1 2 ALA H 1 2 ALA HA 0.000 . 2.700 2.596 2.316 2.919 0.219 7 0 "[ . 1]" 1
5 1 2 ALA H 1 3 GLU H 0.000 . 3.500 3.069 2.536 3.608 0.108 5 0 "[ . 1]" 1
6 1 2 ALA HA 1 3 GLU H 0.000 . 2.700 2.448 2.142 2.757 0.057 3 0 "[ . 1]" 1
7 1 2 ALA MB 1 3 GLU H 0.000 . 5.000 3.663 3.439 3.738 . 0 0 "[ . 1]" 1
8 1 3 GLU H 1 3 GLU HA 0.000 . 2.700 2.617 2.297 2.939 0.239 2 0 "[ . 1]" 1
9 1 3 GLU H 1 3 GLU HB3 0.000 . 3.500 3.363 2.756 3.763 0.263 4 0 "[ . 1]" 1
10 1 3 GLU H 1 3 GLU HB2 0.000 . 3.500 2.779 2.225 3.548 0.048 4 0 "[ . 1]" 1
11 1 3 GLU H 1 3 GLU QG 0.000 . 4.500 3.881 2.552 4.239 . 0 0 "[ . 1]" 1
12 1 3 GLU H 1 4 PHE H 0.000 . 3.500 3.092 2.083 3.565 0.065 3 0 "[ . 1]" 1
13 1 4 PHE HA 1 4 PHE HB3 0.000 . 2.700 2.534 2.392 2.881 0.181 8 0 "[ . 1]" 1
14 1 4 PHE HA 1 4 PHE HB2 0.000 . 2.700 2.584 2.465 2.887 0.187 7 0 "[ . 1]" 1
15 1 2 ALA MB 1 4 PHE QD 0.000 . 8.900 4.027 2.399 6.116 . 0 0 "[ . 1]" 1
16 1 2 ALA MB 1 4 PHE H 0.000 . 6.500 4.153 3.220 5.074 . 0 0 "[ . 1]" 1
17 1 3 GLU HA 1 4 PHE H 0.000 . 2.800 2.615 2.211 3.049 0.249 2 0 "[ . 1]" 1
18 1 4 PHE H 1 4 PHE HA 0.000 . 2.800 2.864 2.727 2.964 0.164 7 0 "[ . 1]" 1
19 1 4 PHE H 1 4 PHE HB3 0.000 . 3.500 2.807 2.450 3.523 0.023 8 0 "[ . 1]" 1
20 1 4 PHE H 1 4 PHE HB2 0.000 . 3.500 3.418 2.498 3.629 0.129 10 0 "[ . 1]" 1
21 1 4 PHE H 1 4 PHE QD 0.000 . 5.500 2.458 1.833 4.293 . 0 0 "[ . 1]" 1
22 1 5 ARG H 1 5 ARG HA 0.000 . 2.700 2.725 2.302 2.927 0.227 1 0 "[ . 1]" 1
23 1 5 ARG H 1 5 ARG HB3 0.000 . 3.500 3.415 2.948 3.603 0.103 2 0 "[ . 1]" 1
24 1 5 ARG H 1 5 ARG HB2 0.000 . 3.500 2.763 2.088 3.162 . 0 0 "[ . 1]" 1
25 1 5 ARG H 1 5 ARG QG 0.000 . 4.500 3.825 2.433 4.187 . 0 0 "[ . 1]" 1
26 1 4 PHE HA 1 5 ARG H 0.000 . 2.700 2.318 2.124 2.760 0.060 7 0 "[ . 1]" 1
27 1 4 PHE HB3 1 5 ARG H 0.000 . 5.000 3.620 1.943 4.221 . 0 0 "[ . 1]" 1
28 1 4 PHE HB2 1 5 ARG H 0.000 . 3.500 3.086 2.079 3.585 0.085 8 0 "[ . 1]" 1
29 1 6 HIS HA 1 6 HIS HB3 0.000 . 2.700 2.683 2.420 2.984 0.284 8 0 "[ . 1]" 1
30 1 6 HIS HA 1 6 HIS HB2 0.000 . 2.700 2.508 2.376 2.646 . 0 0 "[ . 1]" 1
31 1 5 ARG HA 1 6 HIS H 0.000 . 2.700 2.564 2.242 3.151 0.451 3 0 "[ . 1]" 1
32 1 5 ARG HB2 1 6 HIS H 0.000 . 5.000 4.282 2.088 4.627 . 0 0 "[ . 1]" 1
33 1 5 ARG QG 1 6 HIS H 0.000 . 6.000 4.157 3.630 4.528 . 0 0 "[ . 1]" 1
34 1 5 ARG H 1 6 HIS H 0.000 . 3.500 3.035 2.162 3.697 0.197 9 0 "[ . 1]" 1
35 1 6 HIS H 1 6 HIS HA 0.000 . 2.700 2.667 2.273 2.915 0.215 8 0 "[ . 1]" 1
36 1 6 HIS H 1 6 HIS HB3 0.000 . 2.700 2.725 2.533 2.964 0.264 3 0 "[ . 1]" 1
37 1 6 HIS H 1 6 HIS HB2 0.000 . 3.500 3.190 2.304 3.814 0.314 9 0 "[ . 1]" 1
38 1 7 ASP H 1 7 ASP HA 0.000 . 2.700 2.773 2.323 2.871 0.171 10 0 "[ . 1]" 1
39 1 7 ASP H 1 7 ASP HB3 0.000 . 3.500 2.928 2.469 3.618 0.118 6 0 "[ . 1]" 1
40 1 7 ASP H 1 7 ASP HB2 0.000 . 3.500 3.125 2.304 3.566 0.066 10 0 "[ . 1]" 1
41 1 6 HIS HA 1 7 ASP H 0.000 . 2.700 2.714 2.444 2.875 0.175 5 0 "[ . 1]" 1
42 1 6 HIS H 1 7 ASP H 0.000 . 3.500 3.169 2.921 3.508 0.008 4 0 "[ . 1]" 1
43 1 7 ASP HA 1 8 SER H 0.000 . 2.700 2.221 2.081 2.787 0.087 6 0 "[ . 1]" 1
44 1 7 ASP HB3 1 8 SER H 0.000 . 5.000 4.002 2.935 4.396 . 0 0 "[ . 1]" 1
45 1 7 ASP HB2 1 8 SER H 0.000 . 5.000 3.839 2.806 4.614 . 0 0 "[ . 1]" 1
46 1 8 SER H 1 8 SER HA 0.000 . 2.700 2.637 2.284 2.963 0.263 3 0 "[ . 1]" 1
47 1 8 SER H 1 8 SER QB 0.000 . 3.700 2.921 2.267 3.422 . 0 0 "[ . 1]" 1
48 1 8 SER HA 1 9 GLY H 0.000 . 2.700 2.408 2.114 2.726 0.026 6 0 "[ . 1]" 1
49 1 10 TYR HA 1 11 GLU H 0.000 . 5.000 2.712 2.139 3.450 . 0 0 "[ . 1]" 1
50 1 10 TYR H 1 11 GLU HB3 0.000 . 5.000 4.862 4.255 5.124 0.124 10 0 "[ . 1]" 1
51 1 10 TYR H 1 11 GLU HB2 0.000 . 3.500 3.587 3.487 3.647 0.147 3 0 "[ . 1]" 1
52 1 10 TYR H 1 11 GLU QG 0.000 . 6.000 4.718 3.146 5.229 . 0 0 "[ . 1]" 1
53 1 10 TYR H 1 10 TYR HA 0.000 . 2.700 2.936 2.880 2.961 0.261 9 0 "[ . 1]" 1
54 1 10 TYR H 1 10 TYR QB 0.000 . 2.700 2.502 2.252 2.700 . 0 0 "[ . 1]" 1
55 1 10 TYR HA 1 11 GLU QG 0.000 . 6.000 5.350 5.117 5.531 . 0 0 "[ . 1]" 1
56 1 11 GLU H 1 11 GLU HA 0.000 . 2.700 2.851 2.802 2.874 0.174 5 0 "[ . 1]" 1
57 1 11 GLU H 1 11 GLU HB3 0.000 . 3.500 3.471 3.384 3.557 0.057 10 0 "[ . 1]" 1
58 1 11 GLU H 1 11 GLU HB2 0.000 . 3.500 2.925 2.450 3.153 . 0 0 "[ . 1]" 1
59 1 10 TYR QB 1 11 GLU H 0.000 . 6.000 3.647 2.464 4.025 . 0 0 "[ . 1]" 1
60 1 12 VAL H 1 12 VAL HA 0.000 . 2.700 2.792 2.347 2.943 0.243 3 0 "[ . 1]" 1
61 1 12 VAL H 1 12 VAL HB 0.000 . 2.700 2.628 2.304 2.818 0.118 3 0 "[ . 1]" 1
62 1 13 HIS HA 1 13 HIS HD2 0.000 . 3.500 2.653 2.327 3.143 . 0 0 "[ . 1]" 1
63 1 13 HIS HD2 1 15 GLN QB 0.000 . 6.000 4.228 2.380 5.361 . 0 0 "[ . 1]" 1
64 1 13 HIS HD2 1 15 GLN QG 0.000 . 6.000 4.798 3.497 5.340 . 0 0 "[ . 1]" 1
65 1 13 HIS H 1 13 HIS HA 0.000 . 2.700 2.759 2.323 2.957 0.257 7 0 "[ . 1]" 1
66 1 13 HIS H 1 13 HIS QB 0.000 . 2.700 2.527 2.363 2.707 0.007 2 0 "[ . 1]" 1
67 1 13 HIS H 1 13 HIS HD2 0.000 . 5.000 4.932 4.662 5.058 0.058 1 0 "[ . 1]" 1
68 1 13 HIS H 1 14 HIS H 0.000 . 2.700 2.814 2.704 2.942 0.242 4 0 "[ . 1]" 1
69 1 12 VAL HA 1 13 HIS H 0.000 . 2.700 2.379 2.190 2.911 0.211 7 0 "[ . 1]" 1
70 1 12 VAL HB 1 13 HIS H 0.000 . 3.500 3.652 3.527 3.742 0.242 10 0 "[ . 1]" 1
71 1 12 VAL QG 1 13 HIS H 0.000 . 5.900 1.927 1.711 2.106 . 0 0 "[ . 1]" 1
72 1 12 VAL H 1 13 HIS H 0.000 . 5.000 4.567 4.393 4.664 . 0 0 "[ . 1]" 1
73 1 14 HIS HA 1 14 HIS HB3 0.000 . 2.700 2.514 2.335 2.992 0.292 1 0 "[ . 1]" 1
74 1 14 HIS HA 1 14 HIS HB2 0.000 . 2.700 2.585 2.456 2.972 0.272 5 0 "[ . 1]" 1
75 1 13 HIS HA 1 14 HIS H 0.000 . 2.700 2.705 2.504 2.853 0.153 1 0 "[ . 1]" 1
76 1 13 HIS QB 1 14 HIS H 0.000 . 4.500 3.851 3.764 3.940 . 0 0 "[ . 1]" 1
77 1 14 HIS H 1 14 HIS HB3 0.000 . 3.500 2.792 2.533 3.538 0.038 5 0 "[ . 1]" 1
78 1 14 HIS H 1 14 HIS HB2 0.000 . 3.500 3.364 2.223 3.625 0.125 10 0 "[ . 1]" 1
79 1 15 GLN HA 1 15 GLN QG 0.000 . 3.500 2.493 2.170 3.326 . 0 0 "[ . 1]" 1
80 1 15 GLN HA 1 17 LEU H 0.000 . 6.000 4.085 3.455 5.265 . 0 0 "[ . 1]" 1
81 1 15 GLN H 1 15 GLN HA 0.000 . 2.700 2.847 2.766 2.951 0.251 3 0 "[ . 1]" 1
82 1 15 GLN H 1 15 GLN QB 0.000 . 3.700 2.588 2.146 2.932 . 0 0 "[ . 1]" 1
83 1 15 GLN H 1 15 GLN QG 0.000 . 4.500 3.386 2.077 4.155 . 0 0 "[ . 1]" 1
84 1 14 HIS HA 1 15 GLN H 0.000 . 2.700 2.390 2.077 2.800 0.100 3 0 "[ . 1]" 1
85 1 14 HIS HB3 1 15 GLN H 0.000 . 5.000 4.358 3.325 4.673 . 0 0 "[ . 1]" 1
86 1 14 HIS HB2 1 15 GLN H 0.000 . 5.000 4.190 3.599 4.561 . 0 0 "[ . 1]" 1
87 1 14 HIS H 1 15 GLN H 0.000 . 5.000 3.861 3.054 4.637 . 0 0 "[ . 1]" 1
88 1 15 GLN H 1 16 LYS H 0.000 . 3.500 2.777 1.987 3.655 0.155 5 0 "[ . 1]" 1
89 1 16 LYS HA 1 16 LYS HD3 0.000 . 5.000 3.360 2.162 4.460 . 0 0 "[ . 1]" 1
90 1 16 LYS HA 1 16 LYS HD2 0.000 . 5.000 3.376 2.537 4.835 . 0 0 "[ . 1]" 1
91 1 15 GLN HA 1 16 LYS H 0.000 . 3.500 3.330 2.367 3.529 0.029 7 0 "[ . 1]" 1
92 1 16 LYS H 1 17 LEU H 0.000 . 2.700 2.739 2.405 2.921 0.221 6 0 "[ . 1]" 1
93 1 16 LYS H 1 16 LYS HA 0.000 . 2.700 2.751 2.306 2.880 0.180 1 0 "[ . 1]" 1
94 1 16 LYS H 1 16 LYS HB3 0.000 . 3.500 3.566 3.505 3.704 0.204 2 0 "[ . 1]" 1
95 1 16 LYS H 1 16 LYS HB2 0.000 . 2.700 2.421 2.201 2.841 0.141 2 0 "[ . 1]" 1
96 1 16 LYS H 1 16 LYS HD3 0.000 . 3.500 2.745 2.073 3.550 0.050 5 0 "[ . 1]" 1
97 1 16 LYS H 1 16 LYS HD2 0.000 . 5.000 3.415 2.064 4.865 . 0 0 "[ . 1]" 1
98 1 14 HIS HA 1 17 LEU H 0.000 . 5.000 4.344 3.732 5.040 0.040 10 0 "[ . 1]" 1
99 1 16 LYS HA 1 17 LEU H 0.000 . 5.000 3.400 3.104 3.543 . 0 0 "[ . 1]" 1
100 1 18 VAL HA 1 18 VAL HB 0.000 . 2.700 2.526 2.511 2.545 . 0 0 "[ . 1]" 1
101 1 18 VAL H 1 18 VAL HA 0.000 . 2.700 2.812 2.777 2.831 0.131 7 0 "[ . 1]" 1
102 1 17 LEU HA 1 18 VAL H 0.000 . 5.000 3.544 3.523 3.599 . 0 0 "[ . 1]" 1
103 1 17 LEU H 1 18 VAL H 0.000 . 5.000 2.970 2.854 3.109 . 0 0 "[ . 1]" 1
104 1 18 VAL H 1 18 VAL HB 0.000 . 3.500 3.557 3.545 3.574 0.074 6 0 "[ . 1]" 1
105 1 18 VAL H 1 18 VAL MG1 0.000 . 2.700 2.021 1.983 2.059 . 0 0 "[ . 1]" 1
106 1 18 VAL H 1 18 VAL MG2 0.000 . 2.700 1.974 1.903 2.024 . 0 0 "[ . 1]" 1
107 1 16 LYS HA 1 19 PHE QB 0.000 . 4.500 3.653 3.370 3.771 . 0 0 "[ . 1]" 1
108 1 18 VAL MG1 1 19 PHE QD 0.000 . 6.200 4.858 4.506 4.939 . 0 0 "[ . 1]" 1
109 1 19 PHE QD 1 24 VAL MG1 0.000 . 8.500 6.289 6.063 6.728 . 0 0 "[ . 1]" 1
110 1 19 PHE H 1 19 PHE HA 0.000 . 2.700 2.811 2.800 2.821 0.121 6 0 "[ . 1]" 1
111 1 19 PHE H 1 19 PHE QD 0.000 . 5.500 2.771 2.249 2.963 . 0 0 "[ . 1]" 1
112 1 18 VAL HA 1 19 PHE H 0.000 . 5.000 3.562 3.541 3.593 . 0 0 "[ . 1]" 1
113 1 18 VAL H 1 19 PHE H 0.000 . 3.500 2.849 2.676 3.044 . 0 0 "[ . 1]" 1
114 1 17 LEU HA 1 20 PHE QB 0.000 . 2.700 2.178 2.047 2.386 . 0 0 "[ . 1]" 1
115 1 20 PHE HA 1 20 PHE QB 0.000 . 2.700 2.533 2.439 2.570 . 0 0 "[ . 1]" 1
116 1 18 VAL MG2 1 20 PHE QD 0.000 . 8.500 5.538 5.002 6.459 . 0 0 "[ . 1]" 1
117 1 20 PHE QD 1 24 VAL MG1 0.000 . 6.200 3.871 3.162 4.491 . 0 0 "[ . 1]" 1
118 1 20 PHE QD 1 24 VAL MG2 0.000 . 8.500 5.198 4.594 5.967 . 0 0 "[ . 1]" 1
119 1 17 LEU HA 1 20 PHE H 0.000 . 5.000 3.592 3.397 3.749 . 0 0 "[ . 1]" 1
120 1 19 PHE H 1 20 PHE H 0.000 . 2.700 2.678 2.627 2.727 0.027 6 0 "[ . 1]" 1
121 1 20 PHE H 1 20 PHE HA 0.000 . 2.700 2.739 2.699 2.761 0.061 8 0 "[ . 1]" 1
122 1 21 ALA HA 1 24 VAL MG1 0.000 . 6.500 3.038 2.049 3.496 . 0 0 "[ . 1]" 1
123 1 21 ALA H 1 21 ALA HA 0.000 . 2.700 2.947 2.939 2.957 0.257 7 0 "[ . 1]" 1
124 1 21 ALA H 1 22 GLU H 0.000 . 2.700 2.008 1.957 2.097 . 0 0 "[ . 1]" 1
125 1 20 PHE HA 1 21 ALA H 0.000 . 5.000 3.428 3.326 3.464 . 0 0 "[ . 1]" 1
126 1 20 PHE QB 1 21 ALA H 0.000 . 3.700 3.087 2.747 3.252 . 0 0 "[ . 1]" 1
127 1 20 PHE QD 1 21 ALA H 0.000 . 7.000 4.649 3.912 4.901 . 0 0 "[ . 1]" 1
128 1 18 VAL HA 1 21 ALA H 0.000 . 5.000 4.164 4.085 4.270 . 0 0 "[ . 1]" 1
129 1 17 LEU HA 1 21 ALA H 0.000 . 5.000 5.042 5.004 5.117 0.117 7 0 "[ . 1]" 1
130 1 22 GLU HA 1 22 GLU HG3 0.000 . 2.700 2.665 2.521 2.804 0.104 8 0 "[ . 1]" 1
131 1 22 GLU HA 1 22 GLU HG2 0.000 . 2.700 2.771 2.586 2.814 0.114 4 0 "[ . 1]" 1
132 1 22 GLU HB2 1 22 GLU HG2 0.000 . 2.700 2.942 2.925 2.966 0.266 8 0 "[ . 1]" 1
133 1 19 PHE HA 1 22 GLU HB3 0.000 . 5.000 4.165 3.882 4.456 . 0 0 "[ . 1]" 1
134 1 19 PHE HA 1 22 GLU HB2 0.000 . 5.000 2.579 2.225 2.928 . 0 0 "[ . 1]" 1
135 1 22 GLU HA 1 22 GLU HB3 0.000 . 2.700 2.496 2.486 2.512 . 0 0 "[ . 1]" 1
136 1 22 GLU HA 1 22 GLU HB2 0.000 . 2.700 2.987 2.972 2.995 0.295 4 0 "[ . 1]" 1
137 1 21 ALA HA 1 22 GLU H 0.000 . 3.500 3.527 3.510 3.554 0.054 7 0 "[ . 1]" 1
138 1 22 GLU H 1 23 ASP H 0.000 . 3.500 2.679 2.541 2.848 . 0 0 "[ . 1]" 1
139 1 22 GLU H 1 22 GLU HA 0.000 . 2.700 2.839 2.785 2.865 0.165 8 0 "[ . 1]" 1
140 1 22 GLU H 1 22 GLU HG3 0.000 . 3.500 2.209 2.143 2.312 . 0 0 "[ . 1]" 1
141 1 22 GLU H 1 22 GLU HG2 0.000 . 3.500 3.619 3.586 3.684 0.184 2 0 "[ . 1]" 1
142 1 18 VAL HA 1 22 GLU H 0.000 . 5.000 4.186 4.120 4.289 . 0 0 "[ . 1]" 1
143 1 23 ASP HA 1 23 ASP HB3 0.000 . 2.700 2.911 2.731 2.977 0.277 9 0 "[ . 1]" 1
144 1 23 ASP HA 1 23 ASP HB2 0.000 . 2.700 2.741 2.434 2.903 0.203 6 0 "[ . 1]" 1
145 1 20 PHE HA 1 23 ASP HB3 0.000 . 5.000 4.733 4.155 5.094 0.094 6 0 "[ . 1]" 1
146 1 20 PHE HA 1 23 ASP HB2 0.000 . 5.000 5.019 4.556 5.297 0.297 1 0 "[ . 1]" 1
147 1 21 ALA MB 1 23 ASP H 0.000 . 6.000 4.643 4.418 4.756 . 0 0 "[ . 1]" 1
148 1 23 ASP H 1 23 ASP HA 0.000 . 2.700 2.833 2.821 2.854 0.154 5 0 "[ . 1]" 1
149 1 23 ASP H 1 23 ASP HB3 0.000 . 3.500 3.030 2.179 3.386 . 0 0 "[ . 1]" 1
150 1 23 ASP H 1 23 ASP HB2 0.000 . 3.500 2.276 2.058 3.480 . 0 0 "[ . 1]" 1
151 1 22 GLU QB 1 23 ASP H 0.000 . 6.000 2.294 2.154 2.562 . 0 0 "[ . 1]" 1
152 1 20 PHE HA 1 23 ASP H 0.000 . 5.000 4.957 4.378 5.080 0.080 7 0 "[ . 1]" 1
153 1 23 ASP H 1 24 VAL MG1 0.000 . 6.500 4.005 3.271 4.267 . 0 0 "[ . 1]" 1
154 1 24 VAL HA 1 24 VAL HB 0.000 . 2.700 2.430 2.277 2.508 . 0 0 "[ . 1]" 1
155 1 21 ALA HA 1 24 VAL H 0.000 . 3.500 3.779 3.625 3.866 0.366 8 0 "[ . 1]" 1
156 1 21 ALA MB 1 24 VAL H 0.000 . 6.000 4.824 4.690 4.904 . 0 0 "[ . 1]" 1
157 1 23 ASP HA 1 24 VAL H 0.000 . 3.500 3.541 3.441 3.571 0.071 4 0 "[ . 1]" 1
158 1 23 ASP HB3 1 24 VAL H 0.000 . 5.000 2.928 2.582 3.548 . 0 0 "[ . 1]" 1
159 1 23 ASP HB2 1 24 VAL H 0.000 . 5.000 3.527 3.191 3.996 . 0 0 "[ . 1]" 1
160 1 20 PHE HA 1 24 VAL H 0.000 . 5.000 4.370 4.009 4.971 . 0 0 "[ . 1]" 1
161 1 24 VAL H 1 24 VAL HA 0.000 . 2.700 2.842 2.810 2.862 0.162 6 0 "[ . 1]" 1
162 1 24 VAL H 1 24 VAL HB 0.000 . 3.500 3.600 3.490 3.631 0.131 6 0 "[ . 1]" 1
163 1 22 GLU HA 1 25 GLY H 0.000 . 3.500 3.732 3.672 3.782 0.282 3 0 "[ . 1]" 1
164 1 25 GLY H 1 25 GLY HA3 0.000 . 2.700 2.345 2.339 2.351 . 0 0 "[ . 1]" 1
165 1 25 GLY H 1 25 GLY HA2 0.000 . 2.700 2.842 2.811 2.871 0.171 10 0 "[ . 1]" 1
166 1 25 GLY H 1 26 SER H 0.000 . 3.500 2.718 2.579 2.851 . 0 0 "[ . 1]" 1
167 1 24 VAL HA 1 25 GLY H 0.000 . 3.500 3.446 3.414 3.480 . 0 0 "[ . 1]" 1
168 1 24 VAL HB 1 25 GLY H 0.000 . 3.500 3.712 3.635 3.832 0.332 1 0 "[ . 1]" 1
169 1 24 VAL MG1 1 25 GLY H 0.000 . 4.200 3.559 3.095 3.720 . 0 0 "[ . 1]" 1
170 1 24 VAL MG2 1 25 GLY H 0.000 . 4.200 1.984 1.815 2.071 . 0 0 "[ . 1]" 1
171 1 24 VAL H 1 25 GLY H 0.000 . 2.700 2.502 2.380 2.646 . 0 0 "[ . 1]" 1
172 1 23 ASP HA 1 26 SER H 0.000 . 2.700 2.984 2.898 3.045 0.345 1 0 "[ . 1]" 1
173 1 25 GLY HA3 1 26 SER H 0.000 . 3.500 2.695 2.619 2.776 . 0 0 "[ . 1]" 1
174 1 26 SER H 1 26 SER HA 0.000 . 2.700 2.865 2.771 2.929 0.229 3 0 "[ . 1]" 1
175 1 26 SER H 1 26 SER QB 0.000 . 3.700 2.460 2.281 2.635 . 0 0 "[ . 1]" 1
176 1 27 ASN HA 1 27 ASN HB3 0.000 . 2.700 2.379 2.283 2.672 . 0 0 "[ . 1]" 1
177 1 27 ASN HA 1 27 ASN HB2 0.000 . 2.700 2.733 2.560 2.988 0.288 7 0 "[ . 1]" 1
178 1 24 VAL HA 1 27 ASN HB3 0.000 . 5.000 3.972 3.032 5.036 0.036 8 0 "[ . 1]" 1
179 1 24 VAL HA 1 27 ASN HB2 0.000 . 5.000 4.413 2.768 5.030 0.030 9 0 "[ . 1]" 1
180 1 27 ASN HB2 1 28 LYS QG 0.000 . 6.000 4.161 2.206 5.191 . 0 0 "[ . 1]" 1
181 1 27 ASN HB3 1 27 ASN HD21 0.000 . 3.500 2.407 2.188 2.883 . 0 0 "[ . 1]" 1
182 1 27 ASN HB2 1 27 ASN HD21 0.000 . 3.500 2.827 2.344 3.128 . 0 0 "[ . 1]" 1
183 1 27 ASN HA 1 27 ASN HD22 0.000 . 5.000 5.046 4.510 5.262 0.262 5 0 "[ . 1]" 1
184 1 27 ASN HB3 1 27 ASN HD22 0.000 . 3.500 3.531 3.434 3.727 0.227 7 0 "[ . 1]" 1
185 1 27 ASN HB2 1 27 ASN HD22 0.000 . 3.500 3.693 3.520 3.810 0.310 3 0 "[ . 1]" 1
186 1 27 ASN H 1 27 ASN HA 0.000 . 2.700 2.817 2.755 2.896 0.196 8 0 "[ . 1]" 1
187 1 27 ASN H 1 27 ASN HD22 0.000 . 5.000 3.742 3.387 4.720 . 0 0 "[ . 1]" 1
188 1 27 ASN H 1 27 ASN HB3 0.000 . 3.500 3.037 2.785 3.558 0.058 4 0 "[ . 1]" 1
189 1 27 ASN H 1 27 ASN HB2 0.000 . 3.500 3.233 2.194 3.595 0.095 9 0 "[ . 1]" 1
190 1 26 SER HA 1 27 ASN H 0.000 . 3.500 3.112 2.609 3.560 0.060 9 0 "[ . 1]" 1
191 1 24 VAL HA 1 27 ASN H 0.000 . 5.000 3.982 3.588 4.269 . 0 0 "[ . 1]" 1
192 1 27 ASN HA 1 28 LYS H 0.000 . 2.700 2.369 2.181 2.676 . 0 0 "[ . 1]" 1
193 1 27 ASN HB3 1 28 LYS H 0.000 . 3.500 3.170 2.122 3.580 0.080 3 0 "[ . 1]" 1
194 1 27 ASN HB2 1 28 LYS H 0.000 . 3.500 2.781 2.089 3.664 0.164 10 0 "[ . 1]" 1
195 1 28 LYS H 1 28 LYS HA 0.000 . 2.700 2.647 2.284 2.959 0.259 7 0 "[ . 1]" 1
196 1 28 LYS H 1 28 LYS QB 0.000 . 3.700 3.295 2.939 3.440 . 0 0 "[ . 1]" 1
197 1 28 LYS H 1 28 LYS QD 0.000 . 6.000 4.338 3.080 5.016 . 0 0 "[ . 1]" 1
198 1 28 LYS H 1 28 LYS QG 0.000 . 3.700 2.565 2.083 3.463 . 0 0 "[ . 1]" 1
199 1 29 GLY H 1 29 GLY HA3 0.000 . 2.700 2.764 2.439 2.860 0.160 10 0 "[ . 1]" 1
200 1 29 GLY H 1 29 GLY HA2 0.000 . 2.700 2.644 2.329 2.964 0.264 6 0 "[ . 1]" 1
201 1 28 LYS HA 1 29 GLY H 0.000 . 2.700 2.670 2.310 2.908 0.208 6 0 "[ . 1]" 1
202 1 28 LYS QB 1 29 GLY H 0.000 . 4.500 3.941 3.660 4.061 . 0 0 "[ . 1]" 1
203 1 28 LYS QG 1 29 GLY H 0.000 . 4.500 3.931 3.714 4.232 . 0 0 "[ . 1]" 1
204 1 28 LYS H 1 29 GLY H 0.000 . 2.700 2.401 1.793 2.876 0.176 4 0 "[ . 1]" 1
205 1 30 ALA H 1 30 ALA HA 0.000 . 2.700 2.707 2.302 2.944 0.244 2 0 "[ . 1]" 1
206 1 27 ASN HA 1 30 ALA MB 0.000 . 6.500 4.701 2.869 5.375 . 0 0 "[ . 1]" 1
207 1 29 GLY HA3 1 30 ALA H 0.000 . 3.500 3.394 2.793 3.518 0.018 3 0 "[ . 1]" 1
208 1 30 ALA H 1 31 ILE H 0.000 . 3.500 2.366 1.547 2.882 . 0 0 "[ . 1]" 1
209 1 31 ILE HA 1 31 ILE HB 0.000 . 2.700 2.988 2.973 3.005 0.305 10 0 "[ . 1]" 1
210 1 30 ALA HA 1 31 ILE H 0.000 . 3.500 3.347 2.856 3.538 0.038 10 0 "[ . 1]" 1
211 1 30 ALA MB 1 31 ILE H 0.000 . 5.000 2.749 2.044 3.691 . 0 0 "[ . 1]" 1
212 1 31 ILE H 1 31 ILE HA 0.000 . 2.700 2.771 2.703 2.833 0.133 10 0 "[ . 1]" 1
213 1 31 ILE H 1 31 ILE HB 0.000 . 2.700 2.578 2.355 2.754 0.054 6 0 "[ . 1]" 1
214 1 31 ILE H 1 31 ILE HG13 0.000 . 3.500 2.686 2.053 3.548 0.048 2 0 "[ . 1]" 1
215 1 31 ILE H 1 31 ILE HG12 0.000 . 3.500 2.910 1.877 3.631 0.131 4 0 "[ . 1]" 1
216 1 31 ILE H 1 32 ILE H 0.000 . 3.500 2.830 2.679 3.027 . 0 0 "[ . 1]" 1
217 1 28 LYS HA 1 31 ILE H 0.000 . 5.000 4.760 3.643 5.120 0.120 2 0 "[ . 1]" 1
218 1 32 ILE HA 1 32 ILE HB 0.000 . 2.700 2.526 2.438 2.991 0.291 2 0 "[ . 1]" 1
219 1 31 ILE HA 1 32 ILE H 0.000 . 3.500 3.469 3.429 3.552 0.052 7 0 "[ . 1]" 1
220 1 31 ILE HB 1 32 ILE H 0.000 . 3.500 2.649 1.959 2.909 . 0 0 "[ . 1]" 1
221 1 32 ILE H 1 32 ILE HA 0.000 . 2.700 2.780 2.751 2.842 0.142 10 0 "[ . 1]" 1
222 1 32 ILE H 1 32 ILE HB 0.000 . 2.700 2.450 2.370 2.714 0.014 2 0 "[ . 1]" 1
223 1 32 ILE HA 1 34 LEU H 0.000 . 6.000 4.574 3.480 5.193 . 0 0 "[ . 1]" 1
224 1 32 ILE HA 1 33 GLY H 0.000 . 3.500 3.485 3.454 3.521 0.021 7 0 "[ . 1]" 1
225 1 30 ALA HA 1 33 GLY H 0.000 . 5.000 4.024 3.486 4.539 . 0 0 "[ . 1]" 1
226 1 32 ILE QG 1 33 GLY H 0.000 . 3.700 2.354 2.076 3.089 . 0 0 "[ . 1]" 1
227 1 32 ILE H 1 33 GLY H 0.000 . 3.500 2.832 2.501 2.958 . 0 0 "[ . 1]" 1
228 1 33 GLY H 1 34 LEU H 0.000 . 3.500 2.211 1.610 2.869 . 0 0 "[ . 1]" 1
229 1 33 GLY QA 1 34 LEU H 0.000 . 3.700 2.739 2.545 2.918 . 0 0 "[ . 1]" 1
230 1 34 LEU H 1 34 LEU HA 0.000 . 2.700 2.531 2.282 2.890 0.190 5 0 "[ . 1]" 1
231 1 31 ILE HA 1 34 LEU QB 0.000 . 4.700 3.115 2.037 4.075 . 0 0 "[ . 1]" 1
232 1 36 VAL HA 1 36 VAL HB 0.000 . 2.700 2.722 2.514 2.993 0.293 9 0 "[ . 1]" 1
233 1 36 VAL H 1 36 VAL HA 0.000 . 2.700 2.832 2.796 2.907 0.207 8 0 "[ . 1]" 1
234 1 36 VAL H 1 36 VAL HB 0.000 . 2.700 2.372 2.172 2.702 0.002 8 0 "[ . 1]" 1
235 1 36 VAL HA 1 37 GLY H 0.000 . 3.700 3.427 3.180 3.537 . 0 0 "[ . 1]" 1
236 1 36 VAL HB 1 37 GLY H 0.000 . 3.500 3.375 2.251 3.669 0.169 1 0 "[ . 1]" 1
237 1 36 VAL QG 1 37 GLY H 0.000 . 5.100 2.503 1.771 3.656 . 0 0 "[ . 1]" 1
238 1 36 VAL H 1 37 GLY H 0.000 . 2.700 2.630 2.549 2.714 0.014 10 0 "[ . 1]" 1
239 1 37 GLY H 1 38 GLY H 0.000 . 2.700 2.193 1.636 2.713 0.013 8 0 "[ . 1]" 1
240 1 38 GLY H 1 38 GLY HA3 0.000 . 2.700 2.799 2.756 2.858 0.158 5 0 "[ . 1]" 1
241 1 38 GLY H 1 38 GLY HA2 0.000 . 2.700 2.577 2.307 2.865 0.165 2 0 "[ . 1]" 1
242 1 38 GLY H 1 39 VAL H 0.000 . 2.700 2.429 1.788 2.770 0.070 5 0 "[ . 1]" 1
243 1 38 GLY HA2 1 39 VAL H 0.000 . 2.700 2.704 2.436 2.803 0.103 9 0 "[ . 1]" 1
244 1 39 VAL H 1 39 VAL HA 0.000 . 2.700 2.813 2.308 2.957 0.257 4 0 "[ . 1]" 1
245 1 39 VAL H 1 39 VAL HB 0.000 . 2.700 2.689 2.508 2.805 0.105 5 0 "[ . 1]" 1
246 1 39 VAL H 1 40 VAL H 0.000 . 2.700 2.780 2.635 2.927 0.227 7 0 "[ . 1]" 1
247 1 39 VAL HA 1 40 VAL H 0.000 . 2.700 2.763 2.606 2.849 0.149 9 0 "[ . 1]" 1
248 1 40 VAL H 1 40 VAL HA 0.000 . 2.700 2.673 2.303 2.919 0.219 5 0 "[ . 1]" 1
249 1 40 VAL H 1 40 VAL HB 0.000 . 3.500 2.948 2.269 3.586 0.086 10 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 6
_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 16 LYS 0.000 0.000 . 0 "[ . 1]"
1 18 VAL 0.000 0.000 . 0 "[ . 1]"
1 19 PHE 0.000 0.000 . 0 "[ . 1]"
1 20 PHE 0.000 0.000 . 0 "[ . 1]"
1 22 GLU 0.000 0.000 . 0 "[ . 1]"
1 23 ASP 0.000 0.000 . 0 "[ . 1]"
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 16 LYS O 1 20 PHE H 1.880 . 2.300 2.008 1.924 2.138 . 0 0 "[ . 1]" 2
2 1 16 LYS O 1 20 PHE N 1.880 . 3.200 2.974 2.894 3.104 . 0 0 "[ . 1]" 2
3 1 18 VAL O 1 22 GLU H 1.880 . 2.300 1.963 1.906 2.024 . 0 0 "[ . 1]" 2
4 1 18 VAL O 1 22 GLU N 1.880 . 3.200 2.921 2.863 2.997 . 0 0 "[ . 1]" 2
5 1 19 PHE O 1 23 ASP H 1.880 . 2.300 2.046 1.831 2.149 . 0 0 "[ . 1]" 2
6 1 19 PHE O 1 23 ASP N 1.880 . 3.200 2.745 2.699 2.789 . 0 0 "[ . 1]" 2
stop_
save_
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