NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652291 |
6v1w   |
30691 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6v1w
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 191
_Distance_constraint_stats_list.Viol_count 479
_Distance_constraint_stats_list.Viol_total 756.597
_Distance_constraint_stats_list.Viol_max 0.384
_Distance_constraint_stats_list.Viol_rms 0.0501
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0176
_Distance_constraint_stats_list.Viol_average_violations_only 0.1053
_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 8 VAL 0.488 0.195 11 0 "[ . 1 .]"
1 9 PHE 0.622 0.195 11 0 "[ . 1 .]"
1 10 ILE 0.359 0.117 11 0 "[ . 1 .]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 16 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 17 SER 0.000 0.000 . 0 "[ . 1 .]"
1 19 PHE 0.133 0.084 6 0 "[ . 1 .]"
1 20 VAL 0.705 0.227 11 0 "[ . 1 .]"
1 21 PHE 2.607 0.273 9 0 "[ . 1 .]"
1 22 SER 2.732 0.224 8 0 "[ . 1 .]"
1 23 ILE 5.480 0.249 14 0 "[ . 1 .]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 25 TYR 0.109 0.052 12 0 "[ . 1 .]"
1 26 ASN 0.636 0.128 14 0 "[ . 1 .]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 28 PHE 0.127 0.101 4 0 "[ . 1 .]"
1 29 THR 2.931 0.224 8 0 "[ . 1 .]"
1 30 LEU 0.116 0.089 8 0 "[ . 1 .]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 32 VAL 3.858 0.248 12 0 "[ . 1 .]"
1 33 TRP 0.691 0.227 11 0 "[ . 1 .]"
1 34 VAL 3.032 0.285 14 0 "[ . 1 .]"
1 35 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 36 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 38 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 40 LEU 2.492 0.244 8 0 "[ . 1 .]"
1 41 MET 3.789 0.285 14 0 "[ . 1 .]"
1 42 TYR 0.490 0.130 12 0 "[ . 1 .]"
1 43 ILE 3.402 0.248 12 0 "[ . 1 .]"
1 44 ASP 0.010 0.010 10 0 "[ . 1 .]"
1 45 THR 0.408 0.119 9 0 "[ . 1 .]"
1 46 ALA 0.086 0.050 13 0 "[ . 1 .]"
1 47 HIS 0.199 0.059 12 0 "[ . 1 .]"
1 51 THR 1.550 0.297 10 0 "[ . 1 .]"
1 53 ASN 1.211 0.123 4 0 "[ . 1 .]"
1 54 VAL 1.417 0.297 10 0 "[ . 1 .]"
1 55 TYR 3.735 0.332 1 0 "[ . 1 .]"
1 56 THR 0.000 0.000 . 0 "[ . 1 .]"
1 57 LEU 2.852 0.249 14 0 "[ . 1 .]"
1 58 THR 0.636 0.128 14 0 "[ . 1 .]"
1 59 THR 6.881 0.381 6 0 "[ . 1 .]"
1 60 ASP 0.893 0.123 14 0 "[ . 1 .]"
1 62 LEU 3.515 0.384 14 0 "[ . 1 .]"
1 65 ASN 0.063 0.063 13 0 "[ . 1 .]"
1 69 ILE 10.250 0.384 14 0 "[ . 1 .]"
1 70 THR 0.000 0.000 . 0 "[ . 1 .]"
1 77 HIS 1.760 0.273 9 0 "[ . 1 .]"
1 78 LEU 0.999 0.120 9 0 "[ . 1 .]"
1 79 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 81 LEU 0.212 0.119 8 0 "[ . 1 .]"
1 82 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 83 SER 0.000 0.000 . 0 "[ . 1 .]"
1 84 ALA 1.894 0.269 2 0 "[ . 1 .]"
1 86 MET 0.000 0.000 . 0 "[ . 1 .]"
1 89 TYR 3.694 0.269 2 0 "[ . 1 .]"
1 90 LEU 0.787 0.174 8 0 "[ . 1 .]"
1 91 ARG 0.135 0.046 10 0 "[ . 1 .]"
1 92 PHE 0.306 0.082 12 0 "[ . 1 .]"
1 94 ASN 0.253 0.117 11 0 "[ . 1 .]"
1 96 VAL 2.564 0.292 8 0 "[ . 1 .]"
1 97 ILE 3.323 0.266 14 0 "[ . 1 .]"
1 98 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 99 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 100 ILE 6.416 0.292 8 0 "[ . 1 .]"
1 101 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 103 GLU 1.741 0.250 4 0 "[ . 1 .]"
1 104 LEU 3.460 0.222 14 0 "[ . 1 .]"
1 106 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 107 LYS 0.724 0.157 10 0 "[ . 1 .]"
1 108 MET 0.809 0.101 6 0 "[ . 1 .]"
1 110 ILE 3.191 0.222 14 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 8 VAL MG1 1 9 PHE QD 3.500 . 4.800 4.599 4.149 4.995 0.195 11 0 "[ . 1 .]" 1
2 1 8 VAL MG1 1 9 PHE QE 5.000 . 6.300 5.744 4.754 6.347 0.047 7 0 "[ . 1 .]" 1
3 1 9 PHE QD 1 91 ARG HA 5.000 . 5.800 5.509 4.467 5.846 0.046 10 0 "[ . 1 .]" 1
4 1 10 ILE MD 1 92 PHE QD 5.000 . 6.300 5.127 2.551 6.382 0.082 12 0 "[ . 1 .]" 1
5 1 10 ILE MD 1 94 ASN HA 5.000 . 5.500 3.231 2.440 5.525 0.025 13 0 "[ . 1 .]" 1
6 1 10 ILE MG 1 94 ASN HA 3.500 . 4.000 3.437 2.526 4.117 0.117 11 0 "[ . 1 .]" 1
7 1 15 LYS HA 1 16 ASP HA 5.000 . 5.000 4.872 4.829 4.903 . 0 0 "[ . 1 .]" 1
8 1 17 SER HA 1 35 ASP HA 5.000 . 5.000 2.120 1.868 2.298 . 0 0 "[ . 1 .]" 1
9 1 17 SER HA 1 35 ASP QB 5.000 . 5.300 3.938 3.514 4.142 . 0 0 "[ . 1 .]" 1
10 1 17 SER QB 1 35 ASP HA 5.000 . 5.300 2.908 2.431 3.755 . 0 0 "[ . 1 .]" 1
11 1 19 PHE HA 1 20 VAL HA 5.000 . 5.000 4.431 4.415 4.446 . 0 0 "[ . 1 .]" 1
12 1 19 PHE HA 1 20 VAL MG2 5.000 . 5.500 3.643 3.473 3.736 . 0 0 "[ . 1 .]" 1
13 1 19 PHE HA 1 33 TRP HA 3.500 . 3.500 2.317 2.262 2.432 . 0 0 "[ . 1 .]" 1
14 1 19 PHE QE 1 51 THR MG 3.500 . 4.500 4.290 4.109 4.584 0.084 6 0 "[ . 1 .]" 1
15 1 19 PHE QE 1 51 THR HB 5.000 . 6.000 5.242 3.583 6.012 0.012 13 0 "[ . 1 .]" 1
16 1 20 VAL HB 1 33 TRP HA 5.000 . 5.000 4.235 3.878 5.227 0.227 11 0 "[ . 1 .]" 1
17 1 20 VAL MG2 1 33 TRP HA 3.500 . 4.000 2.918 2.343 3.818 . 0 0 "[ . 1 .]" 1
18 1 20 VAL MG1 1 77 HIS HD2 5.000 . 6.000 4.808 2.465 6.078 0.078 12 0 "[ . 1 .]" 1
19 1 21 PHE QD 1 32 VAL MG1 5.000 . 6.300 3.659 2.666 3.917 . 0 0 "[ . 1 .]" 1
20 1 21 PHE QD 1 32 VAL MG2 5.000 . 6.300 3.435 2.701 3.746 . 0 0 "[ . 1 .]" 1
21 1 21 PHE QE 1 32 VAL MG1 3.500 . 4.800 2.867 2.545 4.168 . 0 0 "[ . 1 .]" 1
22 1 21 PHE QE 1 32 VAL MG2 3.500 . 4.800 2.721 2.522 3.154 . 0 0 "[ . 1 .]" 1
23 1 21 PHE QE 1 77 HIS HA 3.500 . 4.300 4.399 4.130 4.573 0.273 9 0 "[ . 1 .]" 1
24 1 21 PHE QE 1 78 LEU MD1 3.500 . 4.800 3.639 2.789 4.879 0.079 15 0 "[ . 1 .]" 1
25 1 21 PHE QE 1 78 LEU MD2 3.500 . 4.800 4.595 3.829 4.920 0.120 9 0 "[ . 1 .]" 1
26 1 22 SER HA 1 29 THR MG 3.500 . 4.000 4.182 4.151 4.224 0.224 8 0 "[ . 1 .]" 1
27 1 22 SER QB 1 29 THR MG 3.500 . 4.000 2.386 2.287 2.473 . 0 0 "[ . 1 .]" 1
28 1 22 SER HA 1 31 GLY QA 3.500 . 3.800 2.599 2.502 2.726 . 0 0 "[ . 1 .]" 1
29 1 22 SER QB 1 31 GLY QA 3.500 . 3.800 2.596 2.200 3.050 . 0 0 "[ . 1 .]" 1
30 1 22 SER HA 1 32 VAL MG2 5.000 . 5.500 2.985 2.683 3.234 . 0 0 "[ . 1 .]" 1
31 1 22 SER HA 1 51 THR MG 5.000 . 5.500 4.510 4.186 4.812 . 0 0 "[ . 1 .]" 1
32 1 22 SER QB 1 51 THR MG 3.500 . 4.300 2.625 2.483 2.954 . 0 0 "[ . 1 .]" 1
33 1 22 SER HA 1 54 VAL QG 5.000 . 6.000 4.588 4.250 4.870 . 0 0 "[ . 1 .]" 1
34 1 22 SER QB 1 54 VAL HA 5.000 . 5.300 4.208 3.381 4.682 . 0 0 "[ . 1 .]" 1
35 1 22 SER QB 1 54 VAL QG 3.500 . 4.800 2.921 2.212 3.493 . 0 0 "[ . 1 .]" 1
36 1 23 ILE HA 1 23 ILE MG 3.500 . 4.000 2.475 2.462 2.481 . 0 0 "[ . 1 .]" 1
37 1 23 ILE HA 1 24 VAL MG2 3.500 . 4.000 3.613 3.562 3.653 . 0 0 "[ . 1 .]" 1
38 1 23 ILE MD 1 30 LEU MD1 5.000 . 6.000 4.058 3.409 5.562 . 0 0 "[ . 1 .]" 1
39 1 23 ILE HA 1 32 VAL MG2 5.000 . 5.500 5.596 5.519 5.705 0.205 8 0 "[ . 1 .]" 1
40 1 23 ILE MD 1 57 LEU MD1 5.000 . 6.000 5.994 5.861 6.129 0.129 14 0 "[ . 1 .]" 1
41 1 23 ILE MG 1 57 LEU MD1 3.500 . 4.500 4.620 4.536 4.749 0.249 14 0 "[ . 1 .]" 1
42 1 23 ILE MD 1 78 LEU MD2 3.500 . 4.500 3.064 2.532 4.371 . 0 0 "[ . 1 .]" 1
43 1 23 ILE MG 1 78 LEU MD2 5.000 . 6.000 4.258 3.857 4.937 . 0 0 "[ . 1 .]" 1
44 1 23 ILE MD 1 81 LEU MD1 3.500 . 4.500 4.270 3.747 4.619 0.119 8 0 "[ . 1 .]" 1
45 1 23 ILE HA 1 104 LEU MD1 5.000 . 5.500 5.605 5.545 5.696 0.196 2 0 "[ . 1 .]" 1
46 1 23 ILE MD 1 104 LEU MD2 5.000 . 6.000 4.271 3.781 5.069 . 0 0 "[ . 1 .]" 1
47 1 23 ILE MG 1 104 LEU MD2 3.500 . 4.500 3.578 3.026 3.780 . 0 0 "[ . 1 .]" 1
48 1 23 ILE MG 1 104 LEU MD1 3.500 . 4.500 2.545 2.434 2.693 . 0 0 "[ . 1 .]" 1
49 1 24 VAL QG 1 25 TYR HA 3.500 . 4.500 3.674 3.557 3.833 . 0 0 "[ . 1 .]" 1
50 1 24 VAL QG 1 27 GLY QA 3.500 . 4.800 3.144 2.848 3.846 . 0 0 "[ . 1 .]" 1
51 1 24 VAL HA 1 29 THR HA 3.500 . 3.500 2.335 2.226 2.521 . 0 0 "[ . 1 .]" 1
52 1 24 VAL HA 1 29 THR MG 3.500 . 4.000 3.309 3.045 3.841 . 0 0 "[ . 1 .]" 1
53 1 24 VAL QG 1 29 THR HA 3.500 . 4.500 3.093 2.704 3.251 . 0 0 "[ . 1 .]" 1
54 1 24 VAL QG 1 29 THR MG 3.500 . 5.000 2.469 2.354 3.025 . 0 0 "[ . 1 .]" 1
55 1 24 VAL QG 1 56 THR HA 5.000 . 6.000 3.399 3.179 3.593 . 0 0 "[ . 1 .]" 1
56 1 24 VAL QG 1 56 THR MG 3.500 . 5.000 3.521 2.559 4.650 . 0 0 "[ . 1 .]" 1
57 1 24 VAL HA 1 104 LEU QD 5.000 . 6.000 5.364 5.135 5.672 . 0 0 "[ . 1 .]" 1
58 1 25 TYR QD 1 57 LEU MD1 5.000 . 6.300 4.504 4.145 5.435 . 0 0 "[ . 1 .]" 1
59 1 25 TYR QE 1 57 LEU MD1 5.000 . 6.300 5.065 4.586 6.320 0.020 13 0 "[ . 1 .]" 1
60 1 25 TYR QD 1 58 THR MG 5.000 . 6.300 4.558 3.816 5.278 . 0 0 "[ . 1 .]" 1
61 1 25 TYR QE 1 58 THR MG 5.000 . 6.300 5.431 4.877 6.001 . 0 0 "[ . 1 .]" 1
62 1 25 TYR QD 1 104 LEU MD2 3.500 . 4.800 3.861 2.715 4.488 . 0 0 "[ . 1 .]" 1
63 1 25 TYR QE 1 104 LEU MD2 3.500 . 4.800 4.307 3.278 4.852 0.052 12 0 "[ . 1 .]" 1
64 1 26 ASN HA 1 58 THR MG 3.500 . 4.000 3.638 2.984 4.061 0.061 12 0 "[ . 1 .]" 1
65 1 26 ASN HA 1 58 THR HA 5.000 . 5.000 4.665 4.337 5.022 0.022 13 0 "[ . 1 .]" 1
66 1 26 ASN HA 1 58 THR HB 5.000 . 5.000 4.927 4.249 5.128 0.128 14 0 "[ . 1 .]" 1
67 1 28 PHE QE 1 97 ILE MD 3.500 . 4.800 4.047 3.335 4.826 0.026 4 0 "[ . 1 .]" 1
68 1 28 PHE QE 1 45 THR MG 3.500 . 4.800 3.657 2.440 4.901 0.101 4 0 "[ . 1 .]" 1
69 1 28 PHE QE 1 100 ILE MD 3.500 . 4.800 3.674 2.992 4.794 . 0 0 "[ . 1 .]" 1
70 1 28 PHE QE 1 100 ILE MG 5.000 . 6.300 2.724 2.354 4.876 . 0 0 "[ . 1 .]" 1
71 1 29 THR MG 1 47 HIS HA 5.000 . 5.500 3.104 2.591 5.476 . 0 0 "[ . 1 .]" 1
72 1 29 THR MG 1 47 HIS HD2 5.000 . 5.500 4.813 3.337 5.559 0.059 12 0 "[ . 1 .]" 1
73 1 30 LEU MD1 1 43 ILE MG 5.000 . 6.000 3.850 2.159 5.405 . 0 0 "[ . 1 .]" 1
74 1 30 LEU MD2 1 43 ILE MG 5.000 . 6.000 2.784 2.281 3.906 . 0 0 "[ . 1 .]" 1
75 1 30 LEU MD2 1 45 THR MG 5.000 . 6.000 4.362 2.929 5.793 . 0 0 "[ . 1 .]" 1
76 1 30 LEU HA 1 97 ILE MD 5.000 . 5.500 3.636 3.101 4.345 . 0 0 "[ . 1 .]" 1
77 1 30 LEU MD2 1 97 ILE MD 5.000 . 6.000 2.684 2.254 4.552 . 0 0 "[ . 1 .]" 1
78 1 30 LEU MD2 1 97 ILE MG 5.000 . 6.000 4.395 3.788 5.592 . 0 0 "[ . 1 .]" 1
79 1 30 LEU MD2 1 100 ILE MD 5.000 . 6.000 5.193 4.768 6.027 0.027 8 0 "[ . 1 .]" 1
80 1 30 LEU MD1 1 104 LEU MD1 5.000 . 6.000 2.516 2.136 4.114 . 0 0 "[ . 1 .]" 1
81 1 30 LEU MD1 1 104 LEU MD2 5.000 . 6.000 4.511 3.971 6.089 0.089 8 0 "[ . 1 .]" 1
82 1 32 VAL HA 1 33 TRP HD1 3.500 . 3.500 3.080 2.976 3.201 . 0 0 "[ . 1 .]" 1
83 1 32 VAL MG1 1 41 MET ME 3.500 . 4.500 3.178 2.078 4.561 0.061 5 0 "[ . 1 .]" 1
84 1 32 VAL MG1 1 41 MET QB 5.000 . 5.800 3.349 2.536 4.238 . 0 0 "[ . 1 .]" 1
85 1 32 VAL MG1 1 41 MET HA 5.000 . 5.500 4.674 4.227 5.166 . 0 0 "[ . 1 .]" 1
86 1 32 VAL HA 1 43 ILE HA 3.500 . 3.500 2.911 2.709 3.100 . 0 0 "[ . 1 .]" 1
87 1 32 VAL HA 1 43 ILE MD 3.500 . 4.000 4.006 2.768 4.248 0.248 12 0 "[ . 1 .]" 1
88 1 32 VAL MG1 1 43 ILE HA 5.000 . 5.500 4.430 4.171 4.714 . 0 0 "[ . 1 .]" 1
89 1 32 VAL MG2 1 43 ILE HA 5.000 . 5.500 4.271 4.160 4.444 . 0 0 "[ . 1 .]" 1
90 1 32 VAL MG1 1 43 ILE MD 5.000 . 6.000 3.643 2.868 4.061 . 0 0 "[ . 1 .]" 1
91 1 32 VAL MG2 1 43 ILE MD 3.500 . 4.500 3.052 2.394 3.288 . 0 0 "[ . 1 .]" 1
92 1 32 VAL MG2 1 43 ILE MG 3.500 . 4.500 3.524 2.877 3.999 . 0 0 "[ . 1 .]" 1
93 1 32 VAL MG1 1 81 LEU MD1 3.500 . 4.500 2.134 2.063 2.308 . 0 0 "[ . 1 .]" 1
94 1 32 VAL MG2 1 81 LEU MD1 3.500 . 4.500 2.430 2.311 2.586 . 0 0 "[ . 1 .]" 1
95 1 33 TRP HE1 1 44 ASP QB 3.500 . 3.800 2.467 1.953 2.949 . 0 0 "[ . 1 .]" 1
96 1 33 TRP HD1 1 44 ASP QB 3.500 . 3.800 3.490 3.003 3.810 0.010 10 0 "[ . 1 .]" 1
97 1 33 TRP HE1 1 46 ALA MB 3.500 . 4.000 3.025 2.053 4.050 0.050 13 0 "[ . 1 .]" 1
98 1 33 TRP HZ2 1 46 ALA MB 3.500 . 4.000 2.573 2.328 3.267 . 0 0 "[ . 1 .]" 1
99 1 34 VAL HA 1 41 MET HA 3.500 . 3.500 2.317 2.226 2.474 . 0 0 "[ . 1 .]" 1
100 1 34 VAL HB 1 41 MET HA 5.000 . 5.000 4.817 4.201 5.270 0.270 9 0 "[ . 1 .]" 1
101 1 34 VAL MG2 1 41 MET HA 3.500 . 4.000 3.390 3.032 3.640 . 0 0 "[ . 1 .]" 1
102 1 34 VAL HA 1 41 MET QB 3.500 . 3.800 3.911 3.740 4.085 0.285 14 0 "[ . 1 .]" 1
103 1 34 VAL MG2 1 41 MET ME 3.500 . 4.500 3.238 2.238 4.475 . 0 0 "[ . 1 .]" 1
104 1 34 VAL MG1 1 41 MET ME 5.000 . 6.000 4.589 3.505 6.146 0.146 8 0 "[ . 1 .]" 1
105 1 36 VAL HA 1 39 GLY QA 3.500 . 3.800 3.214 3.053 3.379 . 0 0 "[ . 1 .]" 1
106 1 36 VAL QG 1 39 GLY QA 5.000 . 6.300 4.322 4.111 4.498 . 0 0 "[ . 1 .]" 1
107 1 38 GLN QB 1 40 LEU QB 5.000 . 5.600 3.101 2.594 3.776 . 0 0 "[ . 1 .]" 1
108 1 38 GLN QB 1 40 LEU MD1 5.000 . 5.800 2.868 2.470 3.688 . 0 0 "[ . 1 .]" 1
109 1 40 LEU HA 1 40 LEU MD2 3.500 . 4.000 2.894 2.265 4.107 0.107 2 0 "[ . 1 .]" 1
110 1 40 LEU MD1 1 42 TYR QE 3.500 . 4.800 4.268 3.383 4.930 0.130 12 0 "[ . 1 .]" 1
111 1 40 LEU HA 1 89 TYR HA 5.000 . 5.000 4.742 4.401 5.024 0.024 2 0 "[ . 1 .]" 1
112 1 40 LEU HA 1 89 TYR QB 5.000 . 5.300 2.888 2.626 3.433 . 0 0 "[ . 1 .]" 1
113 1 40 LEU MD1 1 89 TYR HA 3.500 . 4.000 3.916 3.256 4.197 0.197 15 0 "[ . 1 .]" 1
114 1 40 LEU MD1 1 89 TYR QB 3.500 . 4.300 3.847 2.533 4.544 0.244 8 0 "[ . 1 .]" 1
115 1 40 LEU MD2 1 89 TYR HA 3.500 . 4.000 3.239 2.414 4.146 0.146 7 0 "[ . 1 .]" 1
116 1 40 LEU MD2 1 89 TYR QB 3.500 . 4.300 3.122 2.152 4.154 . 0 0 "[ . 1 .]" 1
117 1 41 MET ME 1 81 LEU HA 3.500 . 4.000 3.127 2.436 4.003 0.003 6 0 "[ . 1 .]" 1
118 1 41 MET ME 1 81 LEU MD1 5.000 . 6.000 3.104 2.193 4.045 . 0 0 "[ . 1 .]" 1
119 1 41 MET ME 1 84 ALA MB 3.500 . 4.000 2.995 2.040 3.765 . 0 0 "[ . 1 .]" 1
120 1 41 MET ME 1 90 LEU MD1 3.500 . 4.500 4.363 3.142 4.674 0.174 8 0 "[ . 1 .]" 1
121 1 43 ILE HA 1 43 ILE MG 3.500 . 4.000 2.550 2.428 2.634 . 0 0 "[ . 1 .]" 1
122 1 43 ILE MD 1 81 LEU MD1 3.500 . 4.500 2.643 2.357 3.234 . 0 0 "[ . 1 .]" 1
123 1 43 ILE QG 1 81 LEU MD1 5.000 . 5.800 3.429 3.000 4.419 . 0 0 "[ . 1 .]" 1
124 1 43 ILE MD 1 90 LEU MD1 3.500 . 4.500 2.373 2.270 2.521 . 0 0 "[ . 1 .]" 1
125 1 43 ILE MD 1 92 PHE QD 5.000 . 6.300 4.049 2.933 4.978 . 0 0 "[ . 1 .]" 1
126 1 43 ILE MD 1 92 PHE QE 3.500 . 4.800 3.562 2.505 4.821 0.021 7 0 "[ . 1 .]" 1
127 1 43 ILE MG 1 92 PHE QD 5.000 . 6.300 4.341 3.076 5.360 . 0 0 "[ . 1 .]" 1
128 1 43 ILE MG 1 92 PHE QE 5.000 . 6.300 4.338 2.839 6.352 0.052 6 0 "[ . 1 .]" 1
129 1 43 ILE HA 1 97 ILE MD 5.000 . 5.500 4.903 4.339 5.145 . 0 0 "[ . 1 .]" 1
130 1 43 ILE MD 1 97 ILE MG 3.500 . 4.500 4.408 3.819 4.741 0.241 13 0 "[ . 1 .]" 1
131 1 43 ILE MG 1 97 ILE MD 5.000 . 6.000 2.228 2.097 2.474 . 0 0 "[ . 1 .]" 1
132 1 43 ILE MG 1 97 ILE MG 3.500 . 4.500 3.368 2.479 4.043 . 0 0 "[ . 1 .]" 1
133 1 44 ASP HA 1 45 THR MG 5.000 . 5.500 3.513 3.360 3.656 . 0 0 "[ . 1 .]" 1
134 1 44 ASP HA 1 97 ILE MD 3.500 . 4.000 3.367 2.838 3.772 . 0 0 "[ . 1 .]" 1
135 1 45 THR HA 1 97 ILE MD 5.000 . 5.500 3.749 3.125 4.328 . 0 0 "[ . 1 .]" 1
136 1 45 THR HB 1 97 ILE MD 5.000 . 5.500 4.048 2.335 4.888 . 0 0 "[ . 1 .]" 1
137 1 45 THR MG 1 97 ILE MD 3.500 . 4.500 2.302 2.098 2.801 . 0 0 "[ . 1 .]" 1
138 1 45 THR MG 1 97 ILE MG 3.500 . 4.500 4.367 3.891 4.619 0.119 9 0 "[ . 1 .]" 1
139 1 45 THR MG 1 100 ILE MD 5.000 . 6.000 4.782 3.090 5.605 . 0 0 "[ . 1 .]" 1
140 1 51 THR HA 1 54 VAL MG2 5.000 . 5.500 5.257 4.259 5.797 0.297 10 0 "[ . 1 .]" 1
141 1 51 THR MG 1 54 VAL MG2 3.500 . 4.500 3.773 2.666 4.573 0.073 15 0 "[ . 1 .]" 1
142 1 53 ASN HA 1 55 TYR QE 3.500 . 3.500 3.581 3.520 3.623 0.123 4 0 "[ . 1 .]" 1
143 1 55 TYR HA 1 69 ILE MD 5.000 . 5.500 5.668 5.526 5.832 0.332 1 0 "[ . 1 .]" 1
144 1 57 LEU HA 1 57 LEU MD2 3.500 . 4.000 3.959 3.909 3.988 . 0 0 "[ . 1 .]" 1
145 1 57 LEU HA 1 69 ILE MD 3.500 . 4.000 2.706 2.215 3.469 . 0 0 "[ . 1 .]" 1
146 1 57 LEU HA 1 69 ILE MG 3.500 . 4.000 3.616 2.309 4.105 0.105 13 0 "[ . 1 .]" 1
147 1 57 LEU MD2 1 69 ILE MD 5.000 . 6.000 5.093 4.142 6.110 0.110 12 0 "[ . 1 .]" 1
148 1 57 LEU MD2 1 69 ILE MG 5.000 . 6.000 4.629 3.663 6.069 0.069 1 0 "[ . 1 .]" 1
149 1 57 LEU MD1 1 108 MET ME 3.500 . 4.500 3.764 3.165 4.511 0.011 12 0 "[ . 1 .]" 1
150 1 59 THR MG 1 60 ASP HA 5.000 . 5.500 5.187 4.017 5.623 0.123 14 0 "[ . 1 .]" 1
151 1 59 THR HA 1 62 LEU MD1 5.000 . 5.500 5.394 4.878 5.701 0.201 13 0 "[ . 1 .]" 1
152 1 59 THR HB 1 62 LEU MD1 5.000 . 5.500 4.911 3.753 5.604 0.104 3 0 "[ . 1 .]" 1
153 1 59 THR MG 1 62 LEU MD2 5.000 . 6.000 4.625 2.334 6.109 0.109 3 0 "[ . 1 .]" 1
154 1 59 THR MG 1 69 ILE MD 5.000 . 6.000 5.940 5.239 6.381 0.381 6 0 "[ . 1 .]" 1
155 1 59 THR MG 1 69 ILE MG 5.000 . 6.000 6.156 5.582 6.292 0.292 6 0 "[ . 1 .]" 1
156 1 62 LEU MD2 1 69 ILE MD 5.000 . 6.000 6.154 6.017 6.384 0.384 14 0 "[ . 1 .]" 1
157 1 65 ASN HA 1 69 ILE MD 5.000 . 5.500 3.957 2.574 5.563 0.063 13 0 "[ . 1 .]" 1
158 1 65 ASN HA 1 69 ILE MG 5.000 . 5.500 2.936 2.083 4.941 . 0 0 "[ . 1 .]" 1
159 1 69 ILE MG 1 70 THR MG 5.000 . 6.000 3.666 2.259 5.064 . 0 0 "[ . 1 .]" 1
160 1 78 LEU HA 1 81 LEU MD2 3.500 . 4.000 3.614 3.296 4.005 0.005 15 0 "[ . 1 .]" 1
161 1 78 LEU HA 1 81 LEU QB 3.500 . 3.800 2.532 2.331 2.697 . 0 0 "[ . 1 .]" 1
162 1 78 LEU QB 1 108 MET ME 5.000 . 5.800 4.341 3.373 5.021 . 0 0 "[ . 1 .]" 1
163 1 78 LEU MD1 1 108 MET ME 5.000 . 6.000 4.313 2.321 6.028 0.028 13 0 "[ . 1 .]" 1
164 1 78 LEU MD2 1 108 MET ME 3.500 . 4.500 3.293 2.364 4.509 0.009 12 0 "[ . 1 .]" 1
165 1 79 ARG HA 1 82 ALA MB 3.500 . 4.000 2.699 2.557 3.035 . 0 0 "[ . 1 .]" 1
166 1 81 LEU HA 1 84 ALA MB 3.500 . 3.500 2.584 2.418 2.840 . 0 0 "[ . 1 .]" 1
167 1 83 SER HA 1 86 MET QB 3.500 . 3.800 2.627 2.526 2.697 . 0 0 "[ . 1 .]" 1
168 1 84 ALA HA 1 89 TYR QD 3.500 . 3.800 2.766 2.110 3.752 . 0 0 "[ . 1 .]" 1
169 1 84 ALA HA 1 89 TYR QE 3.500 . 3.800 3.698 3.096 4.069 0.269 2 0 "[ . 1 .]" 1
170 1 84 ALA MB 1 89 TYR QD 5.000 . 6.100 3.062 2.814 3.486 . 0 0 "[ . 1 .]" 1
171 1 84 ALA MB 1 90 LEU HA 5.000 . 5.500 4.019 3.465 5.366 . 0 0 "[ . 1 .]" 1
172 1 84 ALA MB 1 90 LEU QB 5.000 . 5.500 2.602 2.223 3.833 . 0 0 "[ . 1 .]" 1
173 1 84 ALA MB 1 90 LEU MD1 3.500 . 4.500 3.577 2.958 4.574 0.074 9 0 "[ . 1 .]" 1
174 1 92 PHE HA 1 97 ILE MG 5.000 . 5.500 4.450 3.890 5.528 0.028 1 0 "[ . 1 .]" 1
175 1 92 PHE QD 1 97 ILE MG 5.000 . 6.300 2.559 2.054 3.529 . 0 0 "[ . 1 .]" 1
176 1 92 PHE QE 1 97 ILE MG 3.500 . 4.800 3.243 2.593 4.376 . 0 0 "[ . 1 .]" 1
177 1 96 VAL HA 1 99 ASN QB 5.000 . 5.300 3.129 2.859 3.351 . 0 0 "[ . 1 .]" 1
178 1 96 VAL HA 1 100 ILE MD 3.500 . 4.000 4.171 4.074 4.292 0.292 8 0 "[ . 1 .]" 1
179 1 96 VAL MG1 1 100 ILE MD 5.000 . 6.000 2.963 2.105 4.503 . 0 0 "[ . 1 .]" 1
180 1 97 ILE MG 1 98 ARG HA 3.500 . 4.000 3.430 3.326 3.698 . 0 0 "[ . 1 .]" 1
181 1 97 ILE HA 1 100 ILE MD 3.500 . 4.000 2.523 2.348 2.639 . 0 0 "[ . 1 .]" 1
182 1 97 ILE HA 1 100 ILE MG 5.000 . 5.500 4.198 4.046 4.314 . 0 0 "[ . 1 .]" 1
183 1 97 ILE MD 1 100 ILE MD 3.500 . 4.500 4.639 4.524 4.766 0.266 14 0 "[ . 1 .]" 1
184 1 97 ILE MG 1 100 ILE MD 5.000 . 6.000 4.872 4.722 5.037 . 0 0 "[ . 1 .]" 1
185 1 98 ARG HA 1 101 ALA MB 3.500 . 4.000 2.578 2.515 2.671 . 0 0 "[ . 1 .]" 1
186 1 100 ILE HA 1 103 GLU QB 3.500 . 3.800 3.916 3.821 4.050 0.250 4 0 "[ . 1 .]" 1
187 1 103 GLU HA 1 106 ARG QB 3.500 . 3.800 3.013 2.711 3.289 . 0 0 "[ . 1 .]" 1
188 1 104 LEU MD2 1 110 ILE MD 5.000 . 6.000 6.114 6.060 6.222 0.222 14 0 "[ . 1 .]" 1
189 1 107 LYS HA 1 110 ILE HB 5.000 . 5.000 4.670 4.011 5.157 0.157 10 0 "[ . 1 .]" 1
190 1 107 LYS HA 1 110 ILE MD 5.000 . 5.500 2.902 2.376 5.078 . 0 0 "[ . 1 .]" 1
191 1 108 MET ME 1 110 ILE MD 5.000 . 6.000 6.023 5.589 6.101 0.101 6 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 22
_Distance_constraint_stats_list.Viol_count 113
_Distance_constraint_stats_list.Viol_total 108.273
_Distance_constraint_stats_list.Viol_max 0.371
_Distance_constraint_stats_list.Viol_rms 0.0432
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0219
_Distance_constraint_stats_list.Viol_average_violations_only 0.0639
_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 21 PHE 1.406 0.120 12 0 "[ . 1 .]"
1 22 SER 1.790 0.175 6 0 "[ . 1 .]"
1 23 ILE 0.010 0.010 9 0 "[ . 1 .]"
1 24 VAL 0.595 0.106 8 0 "[ . 1 .]"
1 25 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 28 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 30 LEU 0.010 0.010 9 0 "[ . 1 .]"
1 31 GLY 0.149 0.047 2 0 "[ . 1 .]"
1 32 VAL 1.406 0.120 12 0 "[ . 1 .]"
1 33 TRP 0.007 0.007 13 0 "[ . 1 .]"
1 35 ASP 0.779 0.077 5 0 "[ . 1 .]"
1 40 LEU 0.779 0.077 5 0 "[ . 1 .]"
1 41 MET 1.496 0.371 8 0 "[ . 1 .]"
1 42 TYR 0.007 0.007 13 0 "[ . 1 .]"
1 44 ASP 0.149 0.047 2 0 "[ . 1 .]"
1 53 ASN 1.790 0.175 6 0 "[ . 1 .]"
1 55 TYR 0.595 0.106 8 0 "[ . 1 .]"
1 77 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 78 LEU 0.001 0.001 14 0 "[ . 1 .]"
1 81 LEU 0.630 0.159 14 0 "[ . 1 .]"
1 82 ALA 0.001 0.001 14 0 "[ . 1 .]"
1 83 SER 0.049 0.033 7 0 "[ . 1 .]"
1 85 PHE 0.630 0.159 14 0 "[ . 1 .]"
1 87 ASN 0.049 0.033 7 0 "[ . 1 .]"
1 89 TYR 1.496 0.371 8 0 "[ . 1 .]"
1 97 ILE 0.015 0.015 4 0 "[ . 1 .]"
1 98 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 101 ALA 0.034 0.020 8 0 "[ . 1 .]"
1 102 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 104 LEU 0.291 0.077 1 0 "[ . 1 .]"
1 108 MET 0.272 0.077 1 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 21 PHE N 1 32 VAL O 2.900 2.700 3.100 3.188 3.131 3.220 0.120 12 0 "[ . 1 .]" 2
2 1 22 SER N 1 53 ASN O 2.900 2.700 3.100 3.219 3.186 3.275 0.175 6 0 "[ . 1 .]" 2
3 1 23 ILE N 1 30 LEU O 2.900 2.700 3.100 2.999 2.914 3.110 0.010 9 0 "[ . 1 .]" 2
4 1 24 VAL N 1 55 TYR O 2.900 2.700 3.100 3.134 3.015 3.206 0.106 8 0 "[ . 1 .]" 2
5 1 25 TYR O 1 28 PHE N 2.900 2.700 3.100 2.811 2.747 3.091 . 0 0 "[ . 1 .]" 2
6 1 23 ILE O 1 30 LEU N 2.900 2.700 3.100 2.904 2.764 3.023 . 0 0 "[ . 1 .]" 2
7 1 31 GLY N 1 44 ASP O 2.900 2.700 3.100 2.990 2.715 3.147 0.047 2 0 "[ . 1 .]" 2
8 1 21 PHE O 1 32 VAL N 2.900 2.700 3.100 2.761 2.611 2.855 0.089 9 0 "[ . 1 .]" 2
9 1 33 TRP N 1 42 TYR O 2.900 2.700 3.100 2.897 2.786 3.107 0.007 13 0 "[ . 1 .]" 2
10 1 35 ASP N 1 40 LEU O 2.900 2.700 3.100 2.677 2.633 2.791 0.067 10 0 "[ . 1 .]" 2
11 1 35 ASP O 1 40 LEU N 2.900 2.700 3.100 3.116 3.064 3.177 0.077 5 0 "[ . 1 .]" 2
12 1 41 MET N 1 89 TYR O 2.900 2.700 3.100 3.199 3.085 3.471 0.371 8 0 "[ . 1 .]" 2
13 1 33 TRP O 1 42 TYR N 2.900 2.700 3.100 2.901 2.777 3.057 . 0 0 "[ . 1 .]" 2
14 1 31 GLY O 1 44 ASP N 2.900 2.700 3.100 3.065 2.899 3.145 0.045 5 0 "[ . 1 .]" 2
15 1 77 HIS O 1 81 LEU N 2.900 2.700 3.100 2.912 2.712 3.097 . 0 0 "[ . 1 .]" 2
16 1 78 LEU O 1 82 ALA N 2.900 2.700 3.100 2.815 2.699 2.943 0.001 14 0 "[ . 1 .]" 2
17 1 81 LEU O 1 85 PHE N 2.900 2.700 3.100 3.128 2.948 3.259 0.159 14 0 "[ . 1 .]" 2
18 1 83 SER O 1 87 ASN N 2.900 2.700 3.100 2.718 2.667 2.811 0.033 7 0 "[ . 1 .]" 2
19 1 97 ILE O 1 101 ALA N 2.900 2.700 3.100 2.754 2.685 2.827 0.015 4 0 "[ . 1 .]" 2
20 1 98 ARG O 1 102 TYR N 2.900 2.700 3.100 2.831 2.748 2.864 . 0 0 "[ . 1 .]" 2
21 1 101 ALA O 1 104 LEU N 2.900 2.700 3.100 3.009 2.895 3.120 0.020 8 0 "[ . 1 .]" 2
22 1 104 LEU O 1 108 MET N 2.900 2.700 3.100 2.985 2.759 3.177 0.077 1 0 "[ . 1 .]" 2
stop_
save_
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