NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401598 |
1w1n   |
6228 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1w1n
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 418
_Distance_constraint_stats_list.Viol_count 832
_Distance_constraint_stats_list.Viol_total 888.796
_Distance_constraint_stats_list.Viol_max 0.274
_Distance_constraint_stats_list.Viol_rms 0.0212
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0534
_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 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLU 1.329 0.096 2 0 "[ . 1 . 2]"
1 3 LEU 2.347 0.151 4 0 "[ . 1 . 2]"
1 4 ASP 0.486 0.151 4 0 "[ . 1 . 2]"
1 5 VAL 2.324 0.132 17 0 "[ . 1 . 2]"
1 6 PRO 0.908 0.089 13 0 "[ . 1 . 2]"
1 7 GLU 1.220 0.062 12 0 "[ . 1 . 2]"
1 8 GLN 3.864 0.165 4 0 "[ . 1 . 2]"
1 9 VAL 3.175 0.112 7 0 "[ . 1 . 2]"
1 10 ASP 0.742 0.110 14 0 "[ . 1 . 2]"
1 11 LYS 2.570 0.073 17 0 "[ . 1 . 2]"
1 12 LEU 6.821 0.190 10 0 "[ . 1 . 2]"
1 13 ILE 1.048 0.073 12 0 "[ . 1 . 2]"
1 14 GLN 2.525 0.096 7 0 "[ . 1 . 2]"
1 15 GLN 5.344 0.190 10 0 "[ . 1 . 2]"
1 16 ALA 1.384 0.110 19 0 "[ . 1 . 2]"
1 17 THR 1.244 0.103 19 0 "[ . 1 . 2]"
1 18 SER 0.027 0.027 4 0 "[ . 1 . 2]"
1 19 ILE 6.831 0.208 4 0 "[ . 1 . 2]"
1 20 GLU 0.330 0.035 2 0 "[ . 1 . 2]"
1 21 ARG 2.493 0.138 11 0 "[ . 1 . 2]"
1 22 LEU 4.524 0.224 18 0 "[ . 1 . 2]"
1 23 CYS 3.139 0.158 19 0 "[ . 1 . 2]"
1 24 GLN 1.050 0.063 16 0 "[ . 1 . 2]"
1 25 HIS 0.467 0.060 19 0 "[ . 1 . 2]"
1 26 TYR 5.368 0.274 6 0 "[ . 1 . 2]"
1 27 ILE 2.227 0.274 6 0 "[ . 1 . 2]"
1 28 GLY 0.171 0.050 15 0 "[ . 1 . 2]"
1 29 TRP 0.432 0.096 10 0 "[ . 1 . 2]"
1 30 CYS 0.155 0.142 16 0 "[ . 1 . 2]"
1 31 PRO 0.057 0.037 19 0 "[ . 1 . 2]"
1 32 PHE 1.974 0.224 18 0 "[ . 1 . 2]"
1 33 TRP 2.414 0.208 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 3 LEU H 1 3 LEU QB 3.500 . 3.500 2.754 2.431 3.373 . 0 0 "[ . 1 . 2]" 1
2 1 3 LEU H 1 3 LEU MD2 5.500 . 5.500 1.867 1.712 2.349 0.088 19 0 "[ . 1 . 2]" 1
3 1 4 ASP H 1 4 ASP QB . . 3.500 2.806 2.315 3.385 . 0 0 "[ . 1 . 2]" 1
4 1 5 VAL H 1 5 VAL HB 3.500 . 3.500 3.602 3.541 3.632 0.132 17 0 "[ . 1 . 2]" 1
5 1 5 VAL H 1 5 VAL QG 2.800 . 2.800 1.874 1.820 1.920 . 0 0 "[ . 1 . 2]" 1
6 1 7 GLU H 1 7 GLU HA 2.800 . 2.800 2.843 2.816 2.861 0.061 9 0 "[ . 1 . 2]" 1
7 1 8 GLN H 1 8 GLN HB3 3.500 . 3.500 3.602 3.569 3.665 0.165 4 0 "[ . 1 . 2]" 1
8 1 8 GLN H 1 8 GLN QG 3.500 . 3.500 1.885 1.786 2.281 0.014 5 0 "[ . 1 . 2]" 1
9 1 9 VAL H 1 9 VAL QG 2.800 . 2.800 2.024 1.794 2.165 0.006 7 0 "[ . 1 . 2]" 1
10 1 10 ASP H 1 10 ASP QB . . 2.800 2.347 2.244 2.668 . 0 0 "[ . 1 . 2]" 1
11 1 11 LYS H 1 11 LYS HA 2.800 . 2.800 2.719 2.704 2.742 . 0 0 "[ . 1 . 2]" 1
12 1 11 LYS H 1 11 LYS HB2 3.500 . 3.500 2.595 2.541 2.665 . 0 0 "[ . 1 . 2]" 1
13 1 11 LYS H 1 11 LYS QD 4.500 . 4.500 1.834 1.791 1.917 0.009 18 0 "[ . 1 . 2]" 1
14 1 11 LYS H 1 11 LYS QG 4.500 . 4.500 2.908 2.803 2.975 . 0 0 "[ . 1 . 2]" 1
15 1 12 LEU H 1 12 LEU HA 2.800 . 2.800 2.864 2.845 2.888 0.088 12 0 "[ . 1 . 2]" 1
16 1 12 LEU H 1 12 LEU HB3 3.500 . 3.500 3.525 3.515 3.536 0.036 7 0 "[ . 1 . 2]" 1
17 1 12 LEU H 1 12 LEU HB2 2.800 . 2.800 2.204 2.188 2.223 . 0 0 "[ . 1 . 2]" 1
18 1 12 LEU H 1 12 LEU MD1 4.500 . 4.500 4.085 4.034 4.181 . 0 0 "[ . 1 . 2]" 1
19 1 12 LEU H 1 12 LEU MD2 3.500 . 3.500 2.063 1.990 2.207 . 0 0 "[ . 1 . 2]" 1
20 1 12 LEU H 1 12 LEU HG 4.500 . 4.500 3.865 3.803 3.927 . 0 0 "[ . 1 . 2]" 1
21 1 13 ILE H 1 13 ILE HB 2.800 . 2.800 2.496 2.451 2.534 . 0 0 "[ . 1 . 2]" 1
22 1 13 ILE H 1 13 ILE MD 3.500 . 3.500 3.437 3.364 3.511 0.011 14 0 "[ . 1 . 2]" 1
23 1 13 ILE H 1 13 ILE HG13 3.500 . 3.500 2.167 2.103 2.245 . 0 0 "[ . 1 . 2]" 1
24 1 13 ILE H 1 13 ILE HG12 4.500 . 4.500 3.539 3.459 3.597 . 0 0 "[ . 1 . 2]" 1
25 1 13 ILE H 1 13 ILE MG 4.500 . 4.500 3.777 3.768 3.789 . 0 0 "[ . 1 . 2]" 1
26 1 14 GLN H 1 14 GLN HB3 3.500 . 3.500 3.581 3.571 3.596 0.096 7 0 "[ . 1 . 2]" 1
27 1 14 GLN H 1 14 GLN HB2 2.800 . 2.800 2.389 2.312 2.549 . 0 0 "[ . 1 . 2]" 1
28 1 14 GLN H 1 14 GLN QG 3.500 . 3.500 2.292 1.997 2.468 . 0 0 "[ . 1 . 2]" 1
29 1 15 GLN H 1 15 GLN QG 3.500 . 3.500 2.486 2.319 3.370 . 0 0 "[ . 1 . 2]" 1
30 1 16 ALA H 1 16 ALA MB 2.800 . 2.800 2.243 2.210 2.267 . 0 0 "[ . 1 . 2]" 1
31 1 17 THR H 1 17 THR MG 4.500 . 4.500 3.765 3.744 3.784 . 0 0 "[ . 1 . 2]" 1
32 1 18 SER H 1 18 SER HB3 3.500 . 3.500 2.600 2.294 2.911 . 0 0 "[ . 1 . 2]" 1
33 1 19 ILE H 1 19 ILE HB 2.800 . 2.800 2.317 2.206 2.371 . 0 0 "[ . 1 . 2]" 1
34 1 19 ILE H 1 19 ILE HG13 3.500 . 3.500 3.537 3.481 3.591 0.091 19 0 "[ . 1 . 2]" 1
35 1 19 ILE H 1 19 ILE HG12 4.500 . 4.500 3.765 3.688 3.860 . 0 0 "[ . 1 . 2]" 1
36 1 20 GLU H 1 20 GLU QB 2.800 . 2.800 2.437 2.373 2.537 . 0 0 "[ . 1 . 2]" 1
37 1 20 GLU H 1 20 GLU QG 4.500 . 4.500 2.250 2.017 2.401 . 0 0 "[ . 1 . 2]" 1
38 1 21 ARG H 1 21 ARG HA 2.800 . 2.800 2.918 2.891 2.938 0.138 11 0 "[ . 1 . 2]" 1
39 1 21 ARG H 1 21 ARG QB 2.800 . 2.800 2.451 2.265 2.683 . 0 0 "[ . 1 . 2]" 1
40 1 21 ARG H 1 21 ARG QD 5.500 . 5.500 3.345 1.920 4.228 . 0 0 "[ . 1 . 2]" 1
41 1 21 ARG H 1 21 ARG QG 3.500 . 3.500 2.451 1.878 3.546 0.046 11 0 "[ . 1 . 2]" 1
42 1 22 LEU H 1 22 LEU HG 4.500 . 4.500 4.161 4.124 4.211 . 0 0 "[ . 1 . 2]" 1
43 1 22 LEU H 1 22 LEU HB3 3.500 . 3.500 3.519 3.507 3.529 0.029 3 0 "[ . 1 . 2]" 1
44 1 22 LEU H 1 22 LEU MD1 4.500 . 4.500 2.441 2.387 2.541 . 0 0 "[ . 1 . 2]" 1
45 1 22 LEU H 1 22 LEU MD2 4.500 . 4.500 3.972 3.820 4.081 . 0 0 "[ . 1 . 2]" 1
46 1 23 CYS H 1 23 CYS HB3 3.500 . 3.500 3.609 3.579 3.658 0.158 19 0 "[ . 1 . 2]" 1
47 1 23 CYS H 1 23 CYS HB2 2.800 . 2.800 2.361 2.299 2.417 . 0 0 "[ . 1 . 2]" 1
48 1 24 GLN HA 1 24 GLN QE 5.500 . 5.500 3.668 1.976 4.647 . 0 0 "[ . 1 . 2]" 1
49 1 24 GLN H 1 24 GLN HB3 3.500 . 3.500 3.548 3.514 3.562 0.062 9 0 "[ . 1 . 2]" 1
50 1 24 GLN H 1 24 GLN HB2 3.500 . 3.500 2.243 2.194 2.283 . 0 0 "[ . 1 . 2]" 1
51 1 24 GLN H 1 24 GLN QG 3.500 . 3.500 2.807 2.561 3.563 0.063 16 0 "[ . 1 . 2]" 1
52 1 26 TYR H 1 26 TYR HB3 3.500 . 3.500 3.637 3.587 3.702 0.202 13 0 "[ . 1 . 2]" 1
53 1 26 TYR H 1 26 TYR HB2 3.500 . 3.500 2.515 2.314 2.794 . 0 0 "[ . 1 . 2]" 1
54 1 26 TYR H 1 26 TYR QD 3.500 . 3.500 2.886 2.314 3.315 . 0 0 "[ . 1 . 2]" 1
55 1 27 ILE H 1 27 ILE HB 3.500 . 3.500 2.559 2.365 2.910 . 0 0 "[ . 1 . 2]" 1
56 1 27 ILE H 1 27 ILE MD 5.500 . 5.500 2.251 1.830 3.360 . 0 0 "[ . 1 . 2]" 1
57 1 27 ILE H 1 27 ILE HG13 4.500 . 4.500 3.757 3.492 4.053 . 0 0 "[ . 1 . 2]" 1
58 1 27 ILE H 1 27 ILE HG12 5.500 . 5.500 3.348 1.886 4.286 . 0 0 "[ . 1 . 2]" 1
59 1 27 ILE H 1 27 ILE MG 4.500 . 4.500 3.801 3.745 3.952 . 0 0 "[ . 1 . 2]" 1
60 1 29 TRP HA 1 29 TRP HE1 5.500 . 5.500 4.871 4.575 5.218 . 0 0 "[ . 1 . 2]" 1
61 1 29 TRP HB3 1 29 TRP HE1 5.500 . 5.500 5.273 5.229 5.280 . 0 0 "[ . 1 . 2]" 1
62 1 29 TRP H 1 29 TRP HB3 3.500 . 3.500 2.418 2.227 2.617 . 0 0 "[ . 1 . 2]" 1
63 1 29 TRP H 1 29 TRP HB2 3.500 . 3.500 2.740 2.552 2.985 . 0 0 "[ . 1 . 2]" 1
64 1 29 TRP H 1 29 TRP HD1 5.500 . 5.500 4.995 4.756 5.259 . 0 0 "[ . 1 . 2]" 1
65 1 29 TRP H 1 29 TRP HE3 5.500 . 5.500 4.604 4.020 5.022 . 0 0 "[ . 1 . 2]" 1
66 1 32 PHE H 1 32 PHE HB2 3.500 . 3.500 2.512 2.368 2.650 . 0 0 "[ . 1 . 2]" 1
67 1 32 PHE H 1 32 PHE QD 3.500 . 3.500 2.860 2.236 3.382 . 0 0 "[ . 1 . 2]" 1
68 1 32 PHE H 1 32 PHE QE 5.500 . 5.500 4.987 4.555 5.436 . 0 0 "[ . 1 . 2]" 1
69 1 33 TRP HA 1 33 TRP HE1 5.500 . 5.500 4.536 4.452 4.628 . 0 0 "[ . 1 . 2]" 1
70 1 33 TRP H 1 33 TRP HB2 3.500 . 3.500 2.387 2.158 2.605 . 0 0 "[ . 1 . 2]" 1
71 1 33 TRP H 1 33 TRP HE3 5.500 . 5.500 4.172 3.332 5.519 0.019 1 0 "[ . 1 . 2]" 1
72 1 1 ASN HA 1 1 ASN QB 2.800 . 2.800 2.380 2.198 2.439 . 0 0 "[ . 1 . 2]" 1
73 1 2 GLU HA 1 2 GLU QB 2.800 . 2.800 2.372 2.187 2.500 . 0 0 "[ . 1 . 2]" 1
74 1 2 GLU HA 1 2 GLU QG 3.400 . 3.400 2.575 2.241 3.435 0.035 20 0 "[ . 1 . 2]" 1
75 1 3 LEU HA 1 3 LEU QB 2.800 . 2.800 2.342 2.283 2.390 . 0 0 "[ . 1 . 2]" 1
76 1 3 LEU HA 1 3 LEU MD1 2.800 . 2.800 2.081 2.053 2.145 . 0 0 "[ . 1 . 2]" 1
77 1 3 LEU HA 1 3 LEU MD2 3.400 . 3.400 3.247 2.862 3.453 0.053 20 0 "[ . 1 . 2]" 1
78 1 3 LEU QB 1 3 LEU MD2 2.800 . 2.800 2.188 2.152 2.238 . 0 0 "[ . 1 . 2]" 1
79 1 3 LEU HA 1 3 LEU HG 4.500 . 4.500 3.703 3.629 3.757 . 0 0 "[ . 1 . 2]" 1
80 1 4 ASP HA 1 4 ASP QB 2.800 . 2.800 2.331 2.198 2.442 . 0 0 "[ . 1 . 2]" 1
81 1 5 VAL HA 1 5 VAL HB 2.800 . 2.800 2.675 2.617 2.787 . 0 0 "[ . 1 . 2]" 1
82 1 5 VAL HA 1 5 VAL QG 2.800 . 2.800 2.186 2.145 2.222 . 0 0 "[ . 1 . 2]" 1
83 1 6 PRO QB 1 6 PRO QD . . 3.400 2.803 2.775 2.826 . 0 0 "[ . 1 . 2]" 1
84 1 7 GLU HA 1 7 GLU QB 2.800 . 2.800 2.342 2.191 2.572 . 0 0 "[ . 1 . 2]" 1
85 1 7 GLU HA 1 7 GLU QG 3.400 . 3.400 2.889 2.200 3.317 . 0 0 "[ . 1 . 2]" 1
86 1 8 GLN HA 1 8 GLN HB3 2.800 . 2.800 2.357 2.323 2.488 . 0 0 "[ . 1 . 2]" 1
87 1 8 GLN HA 1 8 GLN QG . . 2.800 2.576 2.478 2.760 . 0 0 "[ . 1 . 2]" 1
88 1 9 VAL HA 1 9 VAL QG 2.800 . 2.800 2.086 2.063 2.114 . 0 0 "[ . 1 . 2]" 1
89 1 9 VAL HA 1 9 VAL MG2 2.800 . 2.800 2.307 2.238 2.396 . 0 0 "[ . 1 . 2]" 1
90 1 10 ASP HA 1 10 ASP QB 2.800 . 2.800 2.418 2.196 2.473 . 0 0 "[ . 1 . 2]" 1
91 1 11 LYS HA 1 11 LYS HB3 2.800 . 2.800 2.577 2.546 2.600 . 0 0 "[ . 1 . 2]" 1
92 1 11 LYS HA 1 11 LYS QB 2.800 . 2.800 2.442 2.421 2.457 . 0 0 "[ . 1 . 2]" 1
93 1 11 LYS HA 1 11 LYS QD 3.400 . 3.400 3.427 3.406 3.454 0.054 18 0 "[ . 1 . 2]" 1
94 1 11 LYS HA 1 11 LYS QE 5.500 . 5.500 4.723 4.694 4.756 . 0 0 "[ . 1 . 2]" 1
95 1 11 LYS HB3 1 11 LYS QE . . 3.400 3.419 3.395 3.469 0.069 14 0 "[ . 1 . 2]" 1
96 1 11 LYS HB2 1 11 LYS QE . . 3.400 2.406 2.323 2.531 . 0 0 "[ . 1 . 2]" 1
97 1 11 LYS HA 1 11 LYS QG 3.400 . 3.400 2.221 2.201 2.241 . 0 0 "[ . 1 . 2]" 1
98 1 11 LYS QE 1 11 LYS QG . . 3.400 2.641 2.540 2.680 . 0 0 "[ . 1 . 2]" 1
99 1 12 LEU HA 1 12 LEU HB3 2.800 . 2.800 2.697 2.690 2.704 . 0 0 "[ . 1 . 2]" 1
100 1 12 LEU HA 1 12 LEU MD1 2.800 . 2.800 2.227 2.207 2.253 . 0 0 "[ . 1 . 2]" 1
101 1 12 LEU HB3 1 12 LEU QD 2.800 . 2.800 2.196 2.170 2.258 . 0 0 "[ . 1 . 2]" 1
102 1 12 LEU HB2 1 12 LEU QD 2.800 . 2.800 2.396 2.353 2.449 . 0 0 "[ . 1 . 2]" 1
103 1 12 LEU HB2 1 12 LEU MD1 3.400 . 3.400 3.200 3.181 3.214 . 0 0 "[ . 1 . 2]" 1
104 1 12 LEU HA 1 12 LEU MD2 2.800 . 2.800 2.175 2.147 2.206 . 0 0 "[ . 1 . 2]" 1
105 1 12 LEU HB2 1 12 LEU MD2 2.800 . 2.800 2.475 2.419 2.546 . 0 0 "[ . 1 . 2]" 1
106 1 12 LEU HA 1 12 LEU HG 4.500 . 4.500 3.635 3.624 3.650 . 0 0 "[ . 1 . 2]" 1
107 1 13 ILE HA 1 13 ILE MD 4.500 . 4.500 3.822 3.811 3.836 . 0 0 "[ . 1 . 2]" 1
108 1 13 ILE HA 1 13 ILE HG13 4.500 . 4.500 2.838 2.792 2.893 . 0 0 "[ . 1 . 2]" 1
109 1 13 ILE HB 1 13 ILE HG13 2.800 . 2.800 2.539 2.525 2.561 . 0 0 "[ . 1 . 2]" 1
110 1 13 ILE HA 1 13 ILE HG12 . . 3.400 2.547 2.510 2.592 . 0 0 "[ . 1 . 2]" 1
111 1 13 ILE HA 1 13 ILE MG 2.800 . 2.800 2.390 2.373 2.420 . 0 0 "[ . 1 . 2]" 1
112 1 14 GLN HA 1 14 GLN QG 2.800 . 2.800 2.429 2.255 2.743 . 0 0 "[ . 1 . 2]" 1
113 1 15 GLN HA 1 15 GLN HB3 2.800 . 2.800 2.581 2.561 2.643 . 0 0 "[ . 1 . 2]" 1
114 1 15 GLN HA 1 15 GLN QG 2.800 . 2.800 2.570 2.255 2.672 . 0 0 "[ . 1 . 2]" 1
115 1 17 THR HA 1 17 THR MG 2.800 . 2.800 2.417 2.372 2.492 . 0 0 "[ . 1 . 2]" 1
116 1 18 SER HA 1 18 SER HB3 2.800 . 2.800 2.436 2.316 2.559 . 0 0 "[ . 1 . 2]" 1
117 1 18 SER HA 1 18 SER HB2 . . 2.800 2.533 2.379 2.699 . 0 0 "[ . 1 . 2]" 1
118 1 19 ILE HA 1 19 ILE MD 2.800 . 2.800 2.483 2.407 2.558 . 0 0 "[ . 1 . 2]" 1
119 1 19 ILE HB 1 19 ILE MD 2.800 . 2.800 2.301 2.264 2.325 . 0 0 "[ . 1 . 2]" 1
120 1 19 ILE HA 1 19 ILE HG13 4.500 . 4.500 2.317 2.272 2.349 . 0 0 "[ . 1 . 2]" 1
121 1 19 ILE HA 1 19 ILE HG12 4.500 . 4.500 3.586 3.565 3.599 . 0 0 "[ . 1 . 2]" 1
122 1 19 ILE HA 1 19 ILE MG 2.800 . 2.800 2.654 2.616 2.700 . 0 0 "[ . 1 . 2]" 1
123 1 19 ILE HG13 1 19 ILE MG 2.800 . 2.800 2.457 2.418 2.531 . 0 0 "[ . 1 . 2]" 1
124 1 19 ILE HG12 1 19 ILE MG 2.800 . 2.800 2.227 2.177 2.262 . 0 0 "[ . 1 . 2]" 1
125 1 20 GLU HA 1 20 GLU QB . . 2.800 2.436 2.393 2.463 . 0 0 "[ . 1 . 2]" 1
126 1 20 GLU HA 1 20 GLU QG 3.400 . 3.400 2.478 2.269 2.694 . 0 0 "[ . 1 . 2]" 1
127 1 21 ARG HA 1 21 ARG QB 2.800 . 2.800 2.365 2.267 2.454 . 0 0 "[ . 1 . 2]" 1
128 1 21 ARG HA 1 21 ARG QD 3.400 . 3.400 2.395 2.161 3.445 0.045 12 0 "[ . 1 . 2]" 1
129 1 21 ARG QB 1 21 ARG QD 2.800 . 2.800 2.346 2.142 2.833 0.033 14 0 "[ . 1 . 2]" 1
130 1 21 ARG HA 1 21 ARG QG 3.400 . 3.400 2.715 2.313 3.159 . 0 0 "[ . 1 . 2]" 1
131 1 22 LEU HA 1 22 LEU MD1 . . 2.800 2.285 2.258 2.378 . 0 0 "[ . 1 . 2]" 1
132 1 22 LEU HB2 1 22 LEU MD1 . . 3.400 2.371 2.303 2.431 . 0 0 "[ . 1 . 2]" 1
133 1 22 LEU HA 1 22 LEU MD2 4.500 . 4.500 3.764 3.734 3.777 . 0 0 "[ . 1 . 2]" 1
134 1 22 LEU HB2 1 22 LEU MD2 3.400 . 3.400 2.356 2.259 2.447 . 0 0 "[ . 1 . 2]" 1
135 1 22 LEU HA 1 22 LEU HG 4.500 . 4.500 2.389 2.340 2.445 . 0 0 "[ . 1 . 2]" 1
136 1 24 GLN HA 1 24 GLN HB3 2.800 . 2.800 2.632 2.588 2.681 . 0 0 "[ . 1 . 2]" 1
137 1 24 GLN HA 1 24 GLN QG 2.800 . 2.800 2.459 2.266 2.633 . 0 0 "[ . 1 . 2]" 1
138 1 24 GLN HB3 1 24 GLN QG 2.800 . 2.800 2.371 2.186 2.464 . 0 0 "[ . 1 . 2]" 1
139 1 24 GLN HB2 1 24 GLN QG 2.800 . 2.800 2.281 2.189 2.437 . 0 0 "[ . 1 . 2]" 1
140 1 26 TYR HA 1 26 TYR QD 4.500 . 4.500 2.481 2.284 3.091 . 0 0 "[ . 1 . 2]" 1
141 1 26 TYR HA 1 26 TYR QE 5.500 . 5.500 4.480 4.265 4.782 . 0 0 "[ . 1 . 2]" 1
142 1 27 ILE HA 1 27 ILE MD 2.800 . 2.800 2.585 2.180 2.813 0.013 9 0 "[ . 1 . 2]" 1
143 1 27 ILE HA 1 27 ILE HG13 4.500 . 4.500 2.909 2.374 3.902 . 0 0 "[ . 1 . 2]" 1
144 1 27 ILE HA 1 27 ILE HG12 4.500 . 4.500 3.564 3.331 3.661 . 0 0 "[ . 1 . 2]" 1
145 1 29 TRP HA 1 29 TRP HD1 4.500 . 4.500 2.674 2.339 3.288 . 0 0 "[ . 1 . 2]" 1
146 1 29 TRP HA 1 29 TRP HE3 5.500 . 5.500 4.959 4.422 5.124 . 0 0 "[ . 1 . 2]" 1
147 1 32 PHE HA 1 32 PHE QD 3.400 . 3.400 2.862 2.315 3.097 . 0 0 "[ . 1 . 2]" 1
148 1 32 PHE HB3 1 32 PHE QD . . 3.400 2.406 2.307 2.629 . 0 0 "[ . 1 . 2]" 1
149 1 32 PHE HB2 1 32 PHE QD . . 3.400 2.491 2.319 2.637 . 0 0 "[ . 1 . 2]" 1
150 1 32 PHE HA 1 32 PHE QE 5.500 . 5.500 4.494 4.316 4.601 . 0 0 "[ . 1 . 2]" 1
151 1 33 TRP HA 1 33 TRP HB3 2.800 . 2.800 2.587 2.505 2.710 . 0 0 "[ . 1 . 2]" 1
152 1 33 TRP HA 1 33 TRP HD1 . . 2.800 2.320 2.282 2.342 . 0 0 "[ . 1 . 2]" 1
153 1 33 TRP HA 1 33 TRP HE3 5.500 . 5.500 4.982 4.888 5.155 . 0 0 "[ . 1 . 2]" 1
154 1 26 TYR QB 1 26 TYR QD 2.800 . 2.800 2.165 2.146 2.180 . 0 0 "[ . 1 . 2]" 1
155 1 2 GLU QB 1 3 LEU H 5.500 . 5.500 2.155 1.743 3.331 0.057 15 0 "[ . 1 . 2]" 1
156 1 3 LEU HA 1 4 ASP H 2.800 . 2.800 2.523 2.167 2.951 0.151 4 0 "[ . 1 . 2]" 1
157 1 3 LEU QB 1 4 ASP H 5.500 . 5.500 2.895 1.813 3.915 . 0 0 "[ . 1 . 2]" 1
158 1 4 ASP HA 1 5 VAL H 2.800 . 2.800 2.566 2.184 2.932 0.132 16 0 "[ . 1 . 2]" 1
159 1 4 ASP QB 1 5 VAL H 5.500 . 5.500 3.893 3.224 4.045 . 0 0 "[ . 1 . 2]" 1
160 1 5 VAL H 1 6 PRO QD 5.500 . 5.500 4.417 4.395 4.441 . 0 0 "[ . 1 . 2]" 1
161 1 5 VAL QG 1 7 GLU H 5.500 . 5.500 2.792 2.501 3.224 . 0 0 "[ . 1 . 2]" 1
162 1 6 PRO QB 1 7 GLU H 4.500 . 4.500 3.985 3.910 4.034 . 0 0 "[ . 1 . 2]" 1
163 1 6 PRO QD 1 7 GLU H 5.500 . 5.500 3.526 3.246 3.780 . 0 0 "[ . 1 . 2]" 1
164 1 7 GLU H 1 8 GLN H 2.800 . 2.800 2.682 2.535 2.862 0.062 12 0 "[ . 1 . 2]" 1
165 1 8 GLN HB2 1 9 VAL H 4.500 . 4.500 2.189 2.133 2.265 . 0 0 "[ . 1 . 2]" 1
166 1 8 GLN QG 1 9 VAL H 5.500 . 5.500 3.498 3.387 3.855 . 0 0 "[ . 1 . 2]" 1
167 1 8 GLN H 1 9 VAL H 3.500 . 3.500 2.767 2.458 2.996 . 0 0 "[ . 1 . 2]" 1
168 1 7 GLU HA 1 10 ASP H 5.500 . 5.500 3.711 3.405 4.303 . 0 0 "[ . 1 . 2]" 1
169 1 8 GLN HA 1 10 ASP H 5.500 . 5.500 3.762 3.601 3.901 . 0 0 "[ . 1 . 2]" 1
170 1 9 VAL HB 1 10 ASP H 3.500 . 3.500 3.007 2.832 3.215 . 0 0 "[ . 1 . 2]" 1
171 1 9 VAL QG 1 10 ASP H 3.500 . 3.500 3.395 3.327 3.479 . 0 0 "[ . 1 . 2]" 1
172 1 9 VAL H 1 10 ASP H 2.800 . 2.800 2.836 2.776 2.910 0.110 14 0 "[ . 1 . 2]" 1
173 1 8 GLN HA 1 11 LYS H 5.500 . 5.500 3.693 3.531 3.806 . 0 0 "[ . 1 . 2]" 1
174 1 10 ASP QB 1 11 LYS H 4.500 . 4.500 2.006 1.819 3.000 . 0 0 "[ . 1 . 2]" 1
175 1 10 ASP H 1 11 LYS H 3.500 . 3.500 2.945 2.791 3.100 . 0 0 "[ . 1 . 2]" 1
176 1 9 VAL HA 1 12 LEU H 4.500 . 4.500 3.643 3.514 3.772 . 0 0 "[ . 1 . 2]" 1
177 1 11 LYS HB3 1 12 LEU H 5.500 . 5.500 3.615 3.482 3.818 . 0 0 "[ . 1 . 2]" 1
178 1 11 LYS HB2 1 12 LEU H 4.500 . 4.500 2.822 2.681 3.069 . 0 0 "[ . 1 . 2]" 1
179 1 11 LYS QG 1 12 LEU H 5.500 . 5.500 4.547 4.493 4.635 . 0 0 "[ . 1 . 2]" 1
180 1 10 ASP HA 1 13 ILE H 5.500 . 5.500 3.276 3.094 3.394 . 0 0 "[ . 1 . 2]" 1
181 1 12 LEU HB3 1 13 ILE H 5.500 . 5.500 3.145 3.009 3.268 . 0 0 "[ . 1 . 2]" 1
182 1 12 LEU HB2 1 13 ILE H 4.500 . 4.500 2.694 2.588 2.794 . 0 0 "[ . 1 . 2]" 1
183 1 12 LEU MD2 1 13 ILE H 4.500 . 4.500 4.114 4.079 4.155 . 0 0 "[ . 1 . 2]" 1
184 1 12 LEU H 1 13 ILE H 2.800 . 2.800 2.703 2.549 2.807 0.007 6 0 "[ . 1 . 2]" 1
185 1 10 ASP HA 1 14 GLN H 5.500 . 5.500 4.221 3.897 4.821 . 0 0 "[ . 1 . 2]" 1
186 1 11 LYS HA 1 14 GLN H 5.500 . 5.500 3.523 3.388 3.668 . 0 0 "[ . 1 . 2]" 1
187 1 12 LEU H 1 14 GLN H 5.500 . 5.500 4.209 4.099 4.323 . 0 0 "[ . 1 . 2]" 1
188 1 13 ILE HB 1 14 GLN H 3.500 . 3.500 2.378 2.330 2.443 . 0 0 "[ . 1 . 2]" 1
189 1 13 ILE HG13 1 14 GLN H 5.500 . 5.500 4.270 4.214 4.314 . 0 0 "[ . 1 . 2]" 1
190 1 13 ILE H 1 14 GLN H 2.800 . 2.800 2.841 2.805 2.873 0.073 12 0 "[ . 1 . 2]" 1
191 1 12 LEU QD 1 15 GLN H 5.500 . 5.500 4.274 4.162 4.389 . 0 0 "[ . 1 . 2]" 1
192 1 13 ILE HA 1 16 ALA H 5.500 . 5.500 3.852 3.755 3.942 . 0 0 "[ . 1 . 2]" 1
193 1 15 GLN HB3 1 16 ALA H 4.500 . 4.500 3.070 2.984 3.116 . 0 0 "[ . 1 . 2]" 1
194 1 15 GLN HB2 1 16 ALA H 5.500 . 5.500 2.307 2.242 2.396 . 0 0 "[ . 1 . 2]" 1
195 1 15 GLN QG 1 16 ALA H 5.500 . 5.500 4.061 4.008 4.276 . 0 0 "[ . 1 . 2]" 1
196 1 13 ILE HA 1 17 THR H 5.500 . 5.500 3.550 3.273 3.768 . 0 0 "[ . 1 . 2]" 1
197 1 13 ILE MG 1 17 THR H 5.500 . 5.500 3.926 3.678 4.135 . 0 0 "[ . 1 . 2]" 1
198 1 15 GLN H 1 17 THR H 5.500 . 5.500 3.941 3.814 4.238 . 0 0 "[ . 1 . 2]" 1
199 1 16 ALA MB 1 17 THR H 3.500 . 3.500 2.554 2.292 2.707 . 0 0 "[ . 1 . 2]" 1
200 1 16 ALA H 1 17 THR H 3.500 . 3.500 2.745 2.659 2.800 . 0 0 "[ . 1 . 2]" 1
201 1 17 THR MG 1 18 SER H 4.500 . 4.500 2.947 2.812 3.040 . 0 0 "[ . 1 . 2]" 1
202 1 18 SER H 1 19 ILE MD 5.500 . 5.500 4.240 4.107 4.424 . 0 0 "[ . 1 . 2]" 1
203 1 18 SER HB3 1 19 ILE H 4.500 . 4.500 3.533 3.390 3.707 . 0 0 "[ . 1 . 2]" 1
204 1 18 SER HB2 1 19 ILE H 5.500 . 5.500 2.797 2.314 3.259 . 0 0 "[ . 1 . 2]" 1
205 1 18 SER H 1 19 ILE H 3.500 . 3.500 3.407 3.336 3.490 . 0 0 "[ . 1 . 2]" 1
206 1 19 ILE H 1 20 GLU QG 5.500 . 5.500 5.048 4.750 5.161 . 0 0 "[ . 1 . 2]" 1
207 1 19 ILE HA 1 20 GLU H 4.500 . 4.500 3.604 3.590 3.610 . 0 0 "[ . 1 . 2]" 1
208 1 19 ILE HB 1 20 GLU H 3.500 . 3.500 2.649 2.563 2.809 . 0 0 "[ . 1 . 2]" 1
209 1 17 THR HA 1 20 GLU H 4.500 . 4.500 3.891 3.621 4.060 . 0 0 "[ . 1 . 2]" 1
210 1 17 THR HA 1 21 ARG H 5.500 . 5.500 4.491 4.211 4.849 . 0 0 "[ . 1 . 2]" 1
211 1 18 SER HA 1 21 ARG H 4.500 . 4.500 3.989 3.884 4.064 . 0 0 "[ . 1 . 2]" 1
212 1 20 GLU HA 1 21 ARG H 4.500 . 4.500 3.600 3.592 3.608 . 0 0 "[ . 1 . 2]" 1
213 1 20 GLU QB 1 21 ARG H 4.500 . 4.500 2.325 2.243 2.403 . 0 0 "[ . 1 . 2]" 1
214 1 20 GLU H 1 21 ARG H 3.500 . 3.500 3.150 3.108 3.194 . 0 0 "[ . 1 . 2]" 1
215 1 19 ILE HA 1 22 LEU H 4.500 . 4.500 3.332 3.238 3.429 . 0 0 "[ . 1 . 2]" 1
216 1 20 GLU HA 1 22 LEU H 5.500 . 5.500 4.439 4.362 4.518 . 0 0 "[ . 1 . 2]" 1
217 1 20 GLU H 1 22 LEU H 4.500 . 4.500 3.960 3.906 4.008 . 0 0 "[ . 1 . 2]" 1
218 1 21 ARG QB 1 22 LEU H 3.500 . 3.500 3.035 2.921 3.204 . 0 0 "[ . 1 . 2]" 1
219 1 21 ARG H 1 22 LEU H 2.800 . 2.800 2.466 2.370 2.553 . 0 0 "[ . 1 . 2]" 1
220 1 20 GLU HA 1 23 CYS H 4.500 . 4.500 4.244 4.058 4.507 0.007 16 0 "[ . 1 . 2]" 1
221 1 21 ARG H 1 23 CYS H 5.500 . 5.500 4.296 4.112 4.555 . 0 0 "[ . 1 . 2]" 1
222 1 22 LEU HA 1 23 CYS H 4.500 . 4.500 3.545 3.484 3.584 . 0 0 "[ . 1 . 2]" 1
223 1 22 LEU HB3 1 23 CYS H 4.500 . 4.500 3.298 3.004 3.562 . 0 0 "[ . 1 . 2]" 1
224 1 22 LEU HB2 1 23 CYS H 4.500 . 4.500 2.830 2.593 3.068 . 0 0 "[ . 1 . 2]" 1
225 1 22 LEU H 1 23 CYS H 2.800 . 2.800 2.426 2.298 2.536 . 0 0 "[ . 1 . 2]" 1
226 1 20 GLU HA 1 24 GLN H 5.500 . 5.500 4.438 4.133 4.941 . 0 0 "[ . 1 . 2]" 1
227 1 21 ARG H 1 24 GLN QG 5.500 . 5.500 4.991 4.672 5.502 0.002 16 0 "[ . 1 . 2]" 1
228 1 22 LEU H 1 24 GLN H 5.500 . 5.500 3.723 3.544 3.860 . 0 0 "[ . 1 . 2]" 1
229 1 23 CYS H 1 24 GLN QG 5.500 . 5.500 4.449 4.163 5.518 0.018 20 0 "[ . 1 . 2]" 1
230 1 23 CYS HA 1 24 GLN H 4.500 . 4.500 3.462 3.406 3.507 . 0 0 "[ . 1 . 2]" 1
231 1 21 ARG HA 1 24 GLN H 4.500 . 4.500 3.713 3.525 4.059 . 0 0 "[ . 1 . 2]" 1
232 1 23 CYS HB3 1 24 GLN H 5.500 . 5.500 4.011 3.882 4.098 . 0 0 "[ . 1 . 2]" 1
233 1 23 CYS HB2 1 24 GLN H 5.500 . 5.500 3.269 3.144 3.448 . 0 0 "[ . 1 . 2]" 1
234 1 23 CYS H 1 24 GLN H 3.500 . 3.500 2.526 2.347 2.715 . 0 0 "[ . 1 . 2]" 1
235 1 24 GLN HA 1 25 HIS H 5.500 . 5.500 3.437 3.414 3.462 . 0 0 "[ . 1 . 2]" 1
236 1 24 GLN HB2 1 25 HIS H 5.500 . 5.500 3.237 3.139 3.335 . 0 0 "[ . 1 . 2]" 1
237 1 24 GLN H 1 25 HIS H 5.500 . 5.500 2.472 2.372 2.616 . 0 0 "[ . 1 . 2]" 1
238 1 23 CYS HA 1 26 TYR H 5.500 . 5.500 3.242 2.982 3.506 . 0 0 "[ . 1 . 2]" 1
239 1 24 GLN HA 1 26 TYR H 5.500 . 5.500 4.244 3.836 4.578 . 0 0 "[ . 1 . 2]" 1
240 1 24 GLN H 1 26 TYR H 5.500 . 5.500 4.149 4.024 4.369 . 0 0 "[ . 1 . 2]" 1
241 1 25 HIS HA 1 26 TYR H 3.500 . 3.500 3.497 3.321 3.560 0.060 19 0 "[ . 1 . 2]" 1
242 1 25 HIS HB3 1 26 TYR H 5.500 . 5.500 3.861 3.467 4.421 . 0 0 "[ . 1 . 2]" 1
243 1 25 HIS HB2 1 26 TYR H 5.500 . 5.500 2.949 2.534 3.525 . 0 0 "[ . 1 . 2]" 1
244 1 25 HIS H 1 26 TYR H 4.500 . 4.500 2.353 2.147 2.510 . 0 0 "[ . 1 . 2]" 1
245 1 26 TYR HA 1 27 ILE H 2.800 . 2.800 2.784 2.526 3.074 0.274 6 0 "[ . 1 . 2]" 1
246 1 26 TYR HB3 1 27 ILE H 5.500 . 5.500 1.922 1.723 2.164 0.077 7 0 "[ . 1 . 2]" 1
247 1 26 TYR HB2 1 27 ILE H 5.500 . 5.500 2.743 2.095 3.518 . 0 0 "[ . 1 . 2]" 1
248 1 26 TYR QD 1 27 ILE H 5.500 . 5.500 3.703 2.966 4.096 . 0 0 "[ . 1 . 2]" 1
249 1 26 TYR H 1 27 ILE H 5.500 . 5.500 4.276 3.963 4.480 . 0 0 "[ . 1 . 2]" 1
250 1 27 ILE HB 1 28 GLY H 5.500 . 5.500 3.654 3.176 4.016 . 0 0 "[ . 1 . 2]" 1
251 1 27 ILE MG 1 28 GLY H 4.500 . 4.500 1.905 1.750 2.183 0.050 15 0 "[ . 1 . 2]" 1
252 1 27 ILE H 1 28 GLY H 5.500 . 5.500 4.600 4.476 4.647 . 0 0 "[ . 1 . 2]" 1
253 1 27 ILE MG 1 29 TRP H 5.500 . 5.500 2.299 1.780 3.236 0.020 9 0 "[ . 1 . 2]" 1
254 1 28 GLY QA 1 29 TRP H 3.500 . 3.500 2.721 2.651 2.818 . 0 0 "[ . 1 . 2]" 1
255 1 28 GLY H 1 29 TRP H . . 4.500 3.075 2.986 3.163 . 0 0 "[ . 1 . 2]" 1
256 1 29 TRP HA 1 30 CYS H 4.500 . 4.500 2.390 2.192 2.705 . 0 0 "[ . 1 . 2]" 1
257 1 29 TRP H 1 30 CYS H 5.500 . 5.500 4.076 3.458 4.599 . 0 0 "[ . 1 . 2]" 1
258 1 29 TRP HE1 1 31 PRO HA 5.500 . 5.500 4.833 4.163 5.537 0.037 19 0 "[ . 1 . 2]" 1
259 1 31 PRO HA 1 32 PHE H 4.500 . 4.500 2.857 2.545 3.214 . 0 0 "[ . 1 . 2]" 1
260 1 31 PRO QB 1 32 PHE H 5.500 . 5.500 3.975 3.848 4.035 . 0 0 "[ . 1 . 2]" 1
261 1 31 PRO QD 1 32 PHE H 5.500 . 5.500 3.700 3.146 4.217 . 0 0 "[ . 1 . 2]" 1
262 1 31 PRO QG 1 32 PHE H 5.500 . 5.500 4.215 3.563 4.674 . 0 0 "[ . 1 . 2]" 1
263 1 30 CYS QB 1 32 PHE H 5.500 . 5.500 3.156 2.384 3.956 . 0 0 "[ . 1 . 2]" 1
264 1 30 CYS QB 1 33 TRP HE1 5.500 . 5.500 5.029 3.312 5.642 0.142 16 0 "[ . 1 . 2]" 1
265 1 32 PHE HB3 1 33 TRP H 5.500 . 5.500 3.781 3.502 4.389 . 0 0 "[ . 1 . 2]" 1
266 1 32 PHE HB2 1 33 TRP H 5.500 . 5.500 3.037 2.652 4.435 . 0 0 "[ . 1 . 2]" 1
267 1 32 PHE H 1 33 TRP H 3.500 . 3.500 2.042 1.770 2.989 0.030 8 0 "[ . 1 . 2]" 1
268 1 31 PRO HA 1 33 TRP H 5.500 . 5.500 3.956 3.577 4.203 . 0 0 "[ . 1 . 2]" 1
269 1 2 GLU HA 1 3 LEU QB 5.500 . 5.500 5.239 4.679 5.571 0.071 1 0 "[ . 1 . 2]" 1
270 1 2 GLU QB 1 3 LEU MD1 . . 3.400 3.176 2.575 3.496 0.096 2 0 "[ . 1 . 2]" 1
271 1 2 GLU QG 1 3 LEU MD1 4.500 . 4.500 4.203 2.296 4.549 0.049 3 0 "[ . 1 . 2]" 1
272 1 2 GLU HA 1 3 LEU MD2 5.500 . 5.500 3.807 2.960 4.404 . 0 0 "[ . 1 . 2]" 1
273 1 2 GLU QB 1 3 LEU MD2 . . 3.400 2.203 2.021 2.546 . 0 0 "[ . 1 . 2]" 1
274 1 2 GLU QG 1 3 LEU MD2 . . 4.500 3.535 2.524 3.921 . 0 0 "[ . 1 . 2]" 1
275 1 3 LEU QB 1 5 VAL MG1 5.500 . 5.500 3.942 2.330 5.259 . 0 0 "[ . 1 . 2]" 1
276 1 4 ASP HA 1 5 VAL MG2 5.500 . 5.500 3.866 3.208 4.259 . 0 0 "[ . 1 . 2]" 1
277 1 4 ASP HA 1 5 VAL QG 4.500 . 4.500 3.689 3.149 3.986 . 0 0 "[ . 1 . 2]" 1
278 1 4 ASP QB 1 5 VAL QG 4.500 . 4.500 3.957 3.508 4.342 . 0 0 "[ . 1 . 2]" 1
279 1 5 VAL MG1 1 6 PRO QB 5.500 . 5.500 5.357 5.153 5.516 0.016 4 0 "[ . 1 . 2]" 1
280 1 5 VAL HA 1 6 PRO QD 2.800 . 2.800 2.134 2.099 2.166 . 0 0 "[ . 1 . 2]" 1
281 1 5 VAL HB 1 6 PRO QD 2.800 . 2.800 2.402 2.298 2.706 . 0 0 "[ . 1 . 2]" 1
282 1 5 VAL MG2 1 6 PRO QD 4.500 . 4.500 3.796 3.742 3.931 . 0 0 "[ . 1 . 2]" 1
283 1 5 VAL QG 1 6 PRO QD 3.400 . 3.400 2.568 2.299 2.779 . 0 0 "[ . 1 . 2]" 1
284 1 5 VAL MG1 1 6 PRO QD 3.400 . 3.400 2.614 2.314 2.842 . 0 0 "[ . 1 . 2]" 1
285 1 5 VAL HA 1 6 PRO QG 4.500 . 4.500 4.076 4.037 4.103 . 0 0 "[ . 1 . 2]" 1
286 1 5 VAL QG 1 7 GLU HA 5.500 . 5.500 4.374 4.043 4.566 . 0 0 "[ . 1 . 2]" 1
287 1 5 VAL QG 1 7 GLU QB 4.500 . 4.500 2.676 2.087 3.098 . 0 0 "[ . 1 . 2]" 1
288 1 6 PRO QB 1 9 VAL MG1 3.400 . 3.400 3.442 3.358 3.489 0.089 13 0 "[ . 1 . 2]" 1
289 1 6 PRO HA 1 9 VAL MG2 4.500 . 4.500 3.047 2.595 3.385 . 0 0 "[ . 1 . 2]" 1
290 1 8 GLN QG 1 9 VAL QG 4.500 . 4.500 4.319 4.124 4.455 . 0 0 "[ . 1 . 2]" 1
291 1 8 GLN QG 1 9 VAL MG2 4.500 . 4.500 4.403 4.186 4.540 0.040 13 0 "[ . 1 . 2]" 1
292 1 7 GLU HA 1 10 ASP QB 4.500 . 4.500 3.002 2.527 4.216 . 0 0 "[ . 1 . 2]" 1
293 1 9 VAL MG1 1 10 ASP HA 4.500 . 4.500 3.579 3.428 3.885 . 0 0 "[ . 1 . 2]" 1
294 1 9 VAL QG 1 10 ASP HA 4.500 . 4.500 3.533 3.396 3.804 . 0 0 "[ . 1 . 2]" 1
295 1 7 GLU QB 1 11 LYS QD 5.500 . 5.500 4.010 3.717 4.461 . 0 0 "[ . 1 . 2]" 1
296 1 7 GLU QG 1 11 LYS QD 5.500 . 5.500 4.274 3.640 4.899 . 0 0 "[ . 1 . 2]" 1
297 1 7 GLU QB 1 11 LYS QE 4.500 . 4.500 4.054 3.459 4.437 . 0 0 "[ . 1 . 2]" 1
298 1 7 GLU QG 1 11 LYS QE . . 4.500 4.186 3.493 4.550 0.050 7 0 "[ . 1 . 2]" 1
299 1 8 GLN HA 1 11 LYS HB3 5.500 . 5.500 5.179 4.953 5.450 . 0 0 "[ . 1 . 2]" 1
300 1 8 GLN HA 1 11 LYS QB 4.500 . 4.500 3.471 3.261 3.733 . 0 0 "[ . 1 . 2]" 1
301 1 8 GLN HA 1 11 LYS HB2 5.500 . 5.500 3.526 3.308 3.802 . 0 0 "[ . 1 . 2]" 1
302 1 8 GLN HA 1 11 LYS QD 4.500 . 4.500 2.497 2.382 2.586 . 0 0 "[ . 1 . 2]" 1
303 1 8 GLN HB3 1 11 LYS QD 4.500 . 4.500 4.539 4.507 4.573 0.073 17 0 "[ . 1 . 2]" 1
304 1 8 GLN HB2 1 11 LYS QD 5.500 . 5.500 5.168 5.122 5.226 . 0 0 "[ . 1 . 2]" 1
305 1 8 GLN QG 1 11 LYS QD 4.500 . 4.500 4.368 4.190 4.525 0.025 7 0 "[ . 1 . 2]" 1
306 1 8 GLN HB3 1 11 LYS QE 4.500 . 4.500 3.422 3.346 3.630 . 0 0 "[ . 1 . 2]" 1
307 1 8 GLN HB2 1 11 LYS QE 4.500 . 4.500 4.531 4.505 4.563 0.063 18 0 "[ . 1 . 2]" 1
308 1 8 GLN QG 1 11 LYS QE 4.500 . 4.500 3.230 2.929 3.484 . 0 0 "[ . 1 . 2]" 1
309 1 9 VAL HA 1 12 LEU HB3 5.500 . 5.500 4.403 4.123 4.706 . 0 0 "[ . 1 . 2]" 1
310 1 9 VAL HA 1 12 LEU HB2 . . 4.500 2.867 2.607 3.144 . 0 0 "[ . 1 . 2]" 1
311 1 9 VAL MG1 1 12 LEU HB2 3.400 . 3.400 3.374 3.184 3.436 0.036 13 0 "[ . 1 . 2]" 1
312 1 9 VAL HA 1 12 LEU MD2 3.400 . 3.400 3.460 3.427 3.512 0.112 7 0 "[ . 1 . 2]" 1
313 1 9 VAL HA 1 12 LEU HG . . 4.500 3.586 3.443 3.710 . 0 0 "[ . 1 . 2]" 1
314 1 11 LYS HB2 1 12 LEU QD 5.500 . 5.500 2.837 2.695 2.946 . 0 0 "[ . 1 . 2]" 1
315 1 11 LYS QE 1 12 LEU QD 5.500 . 5.500 4.041 3.802 4.255 . 0 0 "[ . 1 . 2]" 1
316 1 11 LYS HA 1 12 LEU MD2 5.500 . 5.500 4.489 4.420 4.540 . 0 0 "[ . 1 . 2]" 1
317 1 11 LYS QD 1 12 LEU QD 4.500 . 4.500 4.358 4.197 4.479 . 0 0 "[ . 1 . 2]" 1
318 1 11 LYS QE 1 12 LEU MD2 4.500 . 4.500 4.083 3.836 4.304 . 0 0 "[ . 1 . 2]" 1
319 1 10 ASP HA 1 13 ILE HB 3.400 . 3.400 2.966 2.584 3.389 . 0 0 "[ . 1 . 2]" 1
320 1 10 ASP QB 1 13 ILE HB 5.500 . 5.500 4.465 3.809 4.867 . 0 0 "[ . 1 . 2]" 1
321 1 10 ASP HA 1 13 ILE MD 3.400 . 3.400 2.329 2.278 2.576 . 0 0 "[ . 1 . 2]" 1
322 1 10 ASP QB 1 13 ILE MD 4.500 . 4.500 3.966 3.497 4.269 . 0 0 "[ . 1 . 2]" 1
323 1 10 ASP HA 1 13 ILE HG13 5.500 . 5.500 3.341 3.015 3.702 . 0 0 "[ . 1 . 2]" 1
324 1 11 LYS HA 1 14 GLN QB 3.400 . 3.400 2.515 2.312 2.858 . 0 0 "[ . 1 . 2]" 1
325 1 13 ILE MG 1 14 GLN HA 3.400 . 3.400 3.296 3.257 3.327 . 0 0 "[ . 1 . 2]" 1
326 1 13 ILE MG 1 14 GLN HB3 5.500 . 5.500 5.227 5.097 5.278 . 0 0 "[ . 1 . 2]" 1
327 1 13 ILE MG 1 14 GLN QB 4.500 . 4.500 4.471 4.417 4.533 0.033 16 0 "[ . 1 . 2]" 1
328 1 13 ILE MG 1 14 GLN QG . . 3.400 3.382 3.273 3.412 0.012 13 0 "[ . 1 . 2]" 1
329 1 12 LEU HA 1 15 GLN HB3 4.500 . 4.500 3.864 3.710 3.917 . 0 0 "[ . 1 . 2]" 1
330 1 12 LEU MD1 1 15 GLN HB3 4.500 . 4.500 4.044 3.775 4.275 . 0 0 "[ . 1 . 2]" 1
331 1 12 LEU MD2 1 15 GLN HB3 4.500 . 4.500 4.652 4.615 4.690 0.190 10 0 "[ . 1 . 2]" 1
332 1 12 LEU HA 1 15 GLN HB2 2.800 . 2.800 2.289 2.273 2.313 . 0 0 "[ . 1 . 2]" 1
333 1 12 LEU MD1 1 15 GLN HB2 3.400 . 3.400 3.321 3.109 3.436 0.036 1 0 "[ . 1 . 2]" 1
334 1 12 LEU MD2 1 15 GLN HB2 4.500 . 4.500 3.624 3.599 3.689 . 0 0 "[ . 1 . 2]" 1
335 1 12 LEU HA 1 15 GLN QG 3.400 . 3.400 3.408 3.308 3.510 0.110 11 0 "[ . 1 . 2]" 1
336 1 12 LEU MD1 1 15 GLN QG 4.500 . 4.500 4.101 3.884 4.376 . 0 0 "[ . 1 . 2]" 1
337 1 12 LEU MD2 1 15 GLN QG 4.500 . 4.500 3.555 3.412 3.890 . 0 0 "[ . 1 . 2]" 1
338 1 12 LEU QD 1 15 GLN QG 4.500 . 4.500 3.349 3.260 3.639 . 0 0 "[ . 1 . 2]" 1
339 1 12 LEU HA 1 16 ALA MB 5.500 . 5.500 4.084 3.872 4.272 . 0 0 "[ . 1 . 2]" 1
340 1 13 ILE HA 1 16 ALA MB . . 2.800 2.785 2.668 2.821 0.021 9 0 "[ . 1 . 2]" 1
341 1 15 GLN HB3 1 16 ALA MB . . 4.500 4.402 4.247 4.461 . 0 0 "[ . 1 . 2]" 1
342 1 15 GLN HB2 1 16 ALA MB 4.500 . 4.500 3.959 3.895 4.018 . 0 0 "[ . 1 . 2]" 1
343 1 15 GLN QG 1 16 ALA MB 5.500 . 5.500 5.308 5.261 5.398 . 0 0 "[ . 1 . 2]" 1
344 1 13 ILE MG 1 17 THR HB 5.500 . 5.500 3.654 3.439 3.819 . 0 0 "[ . 1 . 2]" 1
345 1 13 ILE MG 1 17 THR MG 4.500 . 4.500 3.821 3.620 3.971 . 0 0 "[ . 1 . 2]" 1
346 1 15 GLN HA 1 18 SER HB3 4.500 . 4.500 3.565 2.815 4.124 . 0 0 "[ . 1 . 2]" 1
347 1 15 GLN HA 1 18 SER HB2 . . 4.500 4.245 4.039 4.527 0.027 4 0 "[ . 1 . 2]" 1
348 1 17 THR MG 1 18 SER HA 4.500 . 4.500 3.181 3.064 3.236 . 0 0 "[ . 1 . 2]" 1
349 1 18 SER HA 1 22 LEU HG 5.500 . 5.500 5.218 5.119 5.430 . 0 0 "[ . 1 . 2]" 1
350 1 15 GLN HA 1 19 ILE HB 5.500 . 5.500 5.224 4.878 5.463 . 0 0 "[ . 1 . 2]" 1
351 1 15 GLN HA 1 19 ILE MD 3.400 . 3.400 3.309 3.032 3.411 0.011 18 0 "[ . 1 . 2]" 1
352 1 15 GLN HB3 1 19 ILE MD 3.400 . 3.400 3.485 3.441 3.515 0.115 8 0 "[ . 1 . 2]" 1
353 1 15 GLN HB2 1 19 ILE MD 5.500 . 5.500 4.775 4.734 4.825 . 0 0 "[ . 1 . 2]" 1
354 1 16 ALA HA 1 19 ILE HB 4.500 . 4.500 3.077 2.978 3.205 . 0 0 "[ . 1 . 2]" 1
355 1 16 ALA MB 1 19 ILE HB 4.500 . 4.500 4.562 4.530 4.610 0.110 19 0 "[ . 1 . 2]" 1
356 1 16 ALA HA 1 19 ILE MG 4.500 . 4.500 3.994 3.784 4.252 . 0 0 "[ . 1 . 2]" 1
357 1 18 SER HA 1 19 ILE MD 5.500 . 5.500 4.490 4.418 4.575 . 0 0 "[ . 1 . 2]" 1
358 1 18 SER HB2 1 19 ILE MD 5.500 . 5.500 2.990 2.552 3.445 . 0 0 "[ . 1 . 2]" 1
359 1 16 ALA MB 1 20 GLU QB 5.500 . 5.500 4.938 4.411 5.535 0.035 2 0 "[ . 1 . 2]" 1
360 1 16 ALA MB 1 20 GLU QG 4.500 . 4.500 3.650 3.080 3.994 . 0 0 "[ . 1 . 2]" 1
361 1 17 THR HA 1 20 GLU QB 5.500 . 5.500 2.890 2.578 3.156 . 0 0 "[ . 1 . 2]" 1
362 1 19 ILE MG 1 20 GLU HA 4.500 . 4.500 2.959 2.922 3.024 . 0 0 "[ . 1 . 2]" 1
363 1 19 ILE MG 1 20 GLU QB 4.500 . 4.500 4.187 4.133 4.278 . 0 0 "[ . 1 . 2]" 1
364 1 19 ILE MG 1 20 GLU QG 4.500 . 4.500 3.107 2.997 3.247 . 0 0 "[ . 1 . 2]" 1
365 1 17 THR MG 1 21 ARG QB 4.500 . 4.500 4.117 3.774 4.505 0.005 1 0 "[ . 1 . 2]" 1
366 1 17 THR MG 1 21 ARG QD 5.500 . 5.500 4.542 2.891 5.383 . 0 0 "[ . 1 . 2]" 1
367 1 18 SER HA 1 21 ARG QB 4.500 . 4.500 3.860 3.552 4.157 . 0 0 "[ . 1 . 2]" 1
368 1 19 ILE HA 1 22 LEU HB2 4.500 . 4.500 2.415 2.316 2.532 . 0 0 "[ . 1 . 2]" 1
369 1 19 ILE MD 1 22 LEU HB2 4.500 . 4.500 3.667 3.589 3.739 . 0 0 "[ . 1 . 2]" 1
370 1 19 ILE HA 1 22 LEU MD1 4.500 . 4.500 4.164 4.052 4.258 . 0 0 "[ . 1 . 2]" 1
371 1 19 ILE MD 1 22 LEU MD1 4.500 . 4.500 4.539 4.503 4.555 0.055 15 0 "[ . 1 . 2]" 1
372 1 19 ILE HA 1 22 LEU MD2 4.500 . 4.500 3.732 3.577 3.863 . 0 0 "[ . 1 . 2]" 1
373 1 19 ILE MD 1 22 LEU MD2 3.400 . 3.400 3.371 3.267 3.462 0.062 1 0 "[ . 1 . 2]" 1
374 1 19 ILE MG 1 22 LEU MD2 5.500 . 5.500 5.425 5.318 5.513 0.013 6 0 "[ . 1 . 2]" 1
375 1 21 ARG QB 1 22 LEU MD1 5.500 . 5.500 2.534 2.396 2.690 . 0 0 "[ . 1 . 2]" 1
376 1 21 ARG QD 1 22 LEU MD1 5.500 . 5.500 4.779 4.136 5.207 . 0 0 "[ . 1 . 2]" 1
377 1 19 ILE MG 1 23 CYS HB3 5.500 . 5.500 3.340 3.262 3.507 . 0 0 "[ . 1 . 2]" 1
378 1 20 GLU HA 1 23 CYS HB3 5.500 . 5.500 5.494 5.341 5.535 0.035 8 0 "[ . 1 . 2]" 1
379 1 20 GLU HA 1 23 CYS HB2 4.500 . 4.500 3.923 3.763 4.004 . 0 0 "[ . 1 . 2]" 1
380 1 21 ARG HA 1 24 GLN HB3 5.500 . 5.500 4.388 4.090 4.716 . 0 0 "[ . 1 . 2]" 1
381 1 21 ARG HA 1 24 GLN HB2 4.500 . 4.500 2.861 2.562 3.254 . 0 0 "[ . 1 . 2]" 1
382 1 21 ARG HA 1 24 GLN QG 4.500 . 4.500 3.774 3.183 4.326 . 0 0 "[ . 1 . 2]" 1
383 1 22 LEU HA 1 25 HIS HD2 5.500 . 5.500 4.360 2.769 5.504 0.004 9 0 "[ . 1 . 2]" 1
384 1 22 LEU MD1 1 26 TYR QE 5.500 . 5.500 5.045 4.493 5.529 0.029 17 0 "[ . 1 . 2]" 1
385 1 23 CYS HA 1 26 TYR HB2 5.500 . 5.500 3.110 2.339 3.836 . 0 0 "[ . 1 . 2]" 1
386 1 23 CYS HA 1 26 TYR QD 3.400 . 3.400 2.575 2.323 2.759 . 0 0 "[ . 1 . 2]" 1
387 1 23 CYS HB3 1 26 TYR QD 5.500 . 5.500 4.967 4.681 5.231 . 0 0 "[ . 1 . 2]" 1
388 1 23 CYS HB2 1 26 TYR QD 5.500 . 5.500 5.469 5.248 5.584 0.084 1 0 "[ . 1 . 2]" 1
389 1 23 CYS HA 1 26 TYR QE 5.500 . 5.500 4.477 4.155 4.970 . 0 0 "[ . 1 . 2]" 1
390 1 25 HIS HB3 1 26 TYR QE 5.500 . 5.500 4.596 3.677 5.358 . 0 0 "[ . 1 . 2]" 1
391 1 26 TYR HB3 1 27 ILE MD 5.500 . 5.500 3.371 2.567 4.181 . 0 0 "[ . 1 . 2]" 1
392 1 26 TYR QD 1 27 ILE MD 4.500 . 4.500 3.939 3.016 4.563 0.063 13 0 "[ . 1 . 2]" 1
393 1 27 ILE MG 1 28 GLY QA 4.500 . 4.500 3.187 2.991 3.597 . 0 0 "[ . 1 . 2]" 1
394 1 27 ILE MG 1 29 TRP HB2 5.500 . 5.500 4.123 3.329 5.361 . 0 0 "[ . 1 . 2]" 1
395 1 27 ILE MD 1 29 TRP HE3 5.500 . 5.500 5.279 4.360 5.596 0.096 10 0 "[ . 1 . 2]" 1
396 1 29 TRP HZ2 1 31 PRO QB 5.500 . 5.500 3.934 2.910 5.511 0.011 19 0 "[ . 1 . 2]" 1
397 1 29 TRP HA 1 33 TRP HZ3 5.500 . 5.500 4.183 3.092 5.518 0.018 11 0 "[ . 1 . 2]" 1
398 1 25 HIS HB2 1 26 TYR QE 4.500 . 4.500 3.871 2.691 4.535 0.035 12 0 "[ . 1 . 2]" 1
399 1 23 CYS HB3 1 33 TRP HE1 5.500 . 5.500 4.782 3.250 5.563 0.063 3 0 "[ . 1 . 2]" 1
400 1 17 THR MG 1 22 LEU MD1 4.500 . 4.500 4.421 4.324 4.547 0.047 11 0 "[ . 1 . 2]" 1
401 1 17 THR MG 1 22 LEU MD2 5.500 . 5.500 5.559 5.526 5.603 0.103 19 0 "[ . 1 . 2]" 1
402 1 23 CYS HB3 1 30 CYS QB 5.500 . 5.500 3.012 2.360 3.756 . 0 0 "[ . 1 . 2]" 1
403 1 19 ILE MD 1 32 PHE HB3 3.400 . 3.400 2.171 2.064 2.390 . 0 0 "[ . 1 . 2]" 1
404 1 19 ILE MD 1 32 PHE HB2 3.400 . 3.400 3.248 2.868 3.438 0.038 6 0 "[ . 1 . 2]" 1
405 1 19 ILE HG12 1 32 PHE HB2 5.500 . 5.500 3.971 3.655 4.243 . 0 0 "[ . 1 . 2]" 1
406 1 19 ILE MG 1 32 PHE HB2 4.500 . 4.500 4.163 3.878 4.533 0.033 11 0 "[ . 1 . 2]" 1
407 1 22 LEU MD2 1 32 PHE HB2 5.500 . 5.500 4.549 3.802 5.285 . 0 0 "[ . 1 . 2]" 1
408 1 22 LEU HB3 1 32 PHE QD 5.500 . 5.500 3.196 2.337 3.898 . 0 0 "[ . 1 . 2]" 1
409 1 22 LEU MD2 1 32 PHE QD 5.500 . 5.500 2.577 2.289 3.064 . 0 0 "[ . 1 . 2]" 1
410 1 22 LEU MD1 1 32 PHE QE 4.500 . 4.500 4.589 4.510 4.724 0.224 18 0 "[ . 1 . 2]" 1
411 1 22 LEU MD2 1 32 PHE QE 4.500 . 4.500 2.334 2.071 2.843 . 0 0 "[ . 1 . 2]" 1
412 1 19 ILE MD 1 33 TRP HB2 5.500 . 5.500 5.594 5.507 5.708 0.208 4 0 "[ . 1 . 2]" 1
413 1 19 ILE MG 1 33 TRP QB 5.500 . 5.500 4.967 4.589 5.208 . 0 0 "[ . 1 . 2]" 1
414 1 19 ILE MG 1 33 TRP HD1 3.400 . 3.400 3.113 2.408 3.430 0.030 18 0 "[ . 1 . 2]" 1
415 1 19 ILE MD 1 32 PHE QE 5.500 . 5.500 5.002 4.709 5.386 . 0 0 "[ . 1 . 2]" 1
416 1 22 LEU QD 1 32 PHE QD 5.500 . 5.500 2.565 2.285 3.033 . 0 0 "[ . 1 . 2]" 1
417 1 22 LEU QD 1 32 PHE QE 5.500 . 5.500 2.325 2.068 2.818 . 0 0 "[ . 1 . 2]" 1
418 1 26 TYR QE 1 32 PHE QE 4.500 . 4.500 3.119 2.329 4.462 . 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 88
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 77.263
_Distance_constraint_stats_list.Viol_max 0.120
_Distance_constraint_stats_list.Viol_rms 0.0106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0336
_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 GLU 0.068 0.021 4 0 "[ . 1 . 2]"
1 3 LEU 0.181 0.045 20 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 0.951 0.110 7 0 "[ . 1 . 2]"
1 6 PRO 0.085 0.029 11 0 "[ . 1 . 2]"
1 7 GLU 0.924 0.110 7 0 "[ . 1 . 2]"
1 8 GLN 0.839 0.110 7 0 "[ . 1 . 2]"
1 9 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LEU 0.410 0.062 11 0 "[ . 1 . 2]"
1 13 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLN 0.080 0.029 14 0 "[ . 1 . 2]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.410 0.062 11 0 "[ . 1 . 2]"
1 17 THR 0.080 0.029 14 0 "[ . 1 . 2]"
1 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ILE 2.647 0.120 18 0 "[ . 1 . 2]"
1 20 GLU 0.080 0.029 14 0 "[ . 1 . 2]"
1 21 ARG 0.006 0.003 5 0 "[ . 1 . 2]"
1 22 LEU 0.942 0.120 18 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 HIS 0.021 0.021 9 0 "[ . 1 . 2]"
1 26 TYR 0.021 0.021 9 0 "[ . 1 . 2]"
1 27 ILE 0.005 0.004 6 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 TRP 0.005 0.004 6 0 "[ . 1 . 2]"
1 32 PHE 0.253 0.084 18 0 "[ . 1 . 2]"
1 33 TRP 0.481 0.084 18 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 13 ILE HA 1 13 ILE MD 2.800 . 2.800 2.367 2.351 2.395 . 0 0 "[ . 1 . 2]" 2
2 1 19 ILE HA 1 19 ILE MD 2.800 . 2.800 2.279 2.235 2.324 . 0 0 "[ . 1 . 2]" 2
3 1 27 ILE HA 1 27 ILE MD 2.800 . 2.800 2.173 1.962 2.303 . 0 0 "[ . 1 . 2]" 2
4 1 2 GLU HA 1 3 LEU H 2.800 . 2.800 2.644 2.299 2.821 0.021 4 0 "[ . 1 . 2]" 2
5 1 3 LEU MD1 1 4 ASP H 4.500 . 4.500 2.962 2.339 3.741 . 0 0 "[ . 1 . 2]" 2
6 1 6 PRO QB 1 7 GLU H 3.500 . 3.500 2.425 1.771 3.459 0.029 11 0 "[ . 1 . 2]" 2
7 1 6 PRO QG 1 7 GLU H 2.800 . 2.800 2.384 2.039 2.708 . 0 0 "[ . 1 . 2]" 2
8 1 5 VAL MG2 1 8 GLN H 4.500 . 4.500 3.801 3.450 4.125 . 0 0 "[ . 1 . 2]" 2
9 1 7 GLU QB 1 8 GLN H 2.800 . 2.800 2.528 2.175 2.701 . 0 0 "[ . 1 . 2]" 2
10 1 8 GLN HB3 1 9 VAL H 2.800 . 2.800 2.500 2.417 2.645 . 0 0 "[ . 1 . 2]" 2
11 1 9 VAL H 1 10 ASP H 2.800 . 2.800 2.571 2.509 2.625 . 0 0 "[ . 1 . 2]" 2
12 1 13 ILE MD 1 14 GLN H 3.500 . 3.500 3.041 2.990 3.093 . 0 0 "[ . 1 . 2]" 2
13 1 12 LEU HA 1 15 GLN H 2.800 . 2.800 2.706 2.675 2.731 . 0 0 "[ . 1 . 2]" 2
14 1 14 GLN HB3 1 15 GLN H 3.500 . 3.500 3.067 2.933 3.189 . 0 0 "[ . 1 . 2]" 2
15 1 14 GLN HB2 1 15 GLN H 2.800 . 2.800 2.134 2.057 2.187 . 0 0 "[ . 1 . 2]" 2
16 1 14 GLN HA 1 17 THR H 2.800 . 2.800 2.399 2.326 2.488 . 0 0 "[ . 1 . 2]" 2
17 1 15 GLN HA 1 18 SER H 2.800 . 2.800 2.244 2.175 2.319 . 0 0 "[ . 1 . 2]" 2
18 1 16 ALA H 1 17 THR H 3.500 . 3.500 2.722 2.636 2.773 . 0 0 "[ . 1 . 2]" 2
19 1 12 LEU MD1 1 15 GLN QE 5.500 . 5.500 3.565 2.323 4.633 . 0 0 "[ . 1 . 2]" 2
20 1 15 GLN HA 1 19 ILE H 4.500 . 4.500 3.660 3.522 3.760 . 0 0 "[ . 1 . 2]" 2
21 1 19 ILE H 1 19 ILE MD 3.500 . 3.500 1.764 1.687 1.870 0.113 18 0 "[ . 1 . 2]" 2
22 1 19 ILE MD 1 20 GLU H 4.500 . 4.500 2.640 2.561 2.746 . 0 0 "[ . 1 . 2]" 2
23 1 18 SER H 1 19 ILE HB 5.500 . 5.500 4.684 4.572 4.779 . 0 0 "[ . 1 . 2]" 2
24 1 19 ILE MD 1 22 LEU H 5.500 . 5.500 4.195 4.130 4.240 . 0 0 "[ . 1 . 2]" 2
25 1 21 ARG HA 1 22 LEU H 2.800 . 2.800 2.797 2.791 2.803 0.003 5 0 "[ . 1 . 2]" 2
26 1 21 ARG QG 1 22 LEU H 2.800 . 2.800 2.200 2.175 2.227 . 0 0 "[ . 1 . 2]" 2
27 1 19 ILE MD 1 23 CYS H 5.500 . 5.500 3.366 3.255 3.514 . 0 0 "[ . 1 . 2]" 2
28 1 23 CYS H 1 24 GLN H 3.500 . 3.500 2.218 2.111 2.316 . 0 0 "[ . 1 . 2]" 2
29 1 24 GLN H 1 25 HIS HD2 5.500 . 5.500 4.077 2.900 5.051 . 0 0 "[ . 1 . 2]" 2
30 1 27 ILE HA 1 28 GLY H 2.800 . 2.800 2.057 2.012 2.105 . 0 0 "[ . 1 . 2]" 2
31 1 32 PHE HA 1 33 TRP H 2.800 . 2.800 2.711 2.528 2.762 . 0 0 "[ . 1 . 2]" 2
32 1 2 GLU QG 1 3 LEU QB 5.500 . 5.500 4.892 3.552 5.513 0.013 1 0 "[ . 1 . 2]" 2
33 1 5 VAL HA 1 5 VAL MG2 3.400 . 3.400 3.115 3.074 3.123 . 0 0 "[ . 1 . 2]" 2
34 1 5 VAL HA 1 5 VAL MG1 2.800 . 2.800 2.228 2.186 2.268 . 0 0 "[ . 1 . 2]" 2
35 1 5 VAL MG2 1 6 PRO QB 5.500 . 5.500 2.688 2.262 3.780 . 0 0 "[ . 1 . 2]" 2
36 1 3 LEU QB 1 5 VAL MG2 3.400 . 3.400 2.737 2.021 3.445 0.045 20 0 "[ . 1 . 2]" 2
37 1 5 VAL MG2 1 7 GLU QG 4.500 . 4.500 2.629 2.257 3.632 . 0 0 "[ . 1 . 2]" 2
38 1 5 VAL MG1 1 7 GLU QG 4.500 . 4.500 4.542 4.507 4.610 0.110 7 0 "[ . 1 . 2]" 2
39 1 5 VAL HA 1 6 PRO QG 3.400 . 3.400 3.322 3.312 3.326 . 0 0 "[ . 1 . 2]" 2
40 1 5 VAL MG2 1 6 PRO QG 3.400 . 3.400 2.687 2.092 3.106 . 0 0 "[ . 1 . 2]" 2
41 1 5 VAL MG1 1 6 PRO QG 4.500 . 4.500 3.871 3.736 4.068 . 0 0 "[ . 1 . 2]" 2
42 1 5 VAL MG1 1 6 PRO QB 5.500 . 5.500 4.374 4.304 4.446 . 0 0 "[ . 1 . 2]" 2
43 1 5 VAL MG1 1 6 PRO QB 4.500 . 4.500 3.403 3.327 3.443 . 0 0 "[ . 1 . 2]" 2
44 1 5 VAL MG1 1 6 PRO QG 4.500 . 4.500 4.022 3.810 4.182 . 0 0 "[ . 1 . 2]" 2
45 1 5 VAL MG1 1 6 PRO HA 3.400 . 3.400 3.032 2.591 3.353 . 0 0 "[ . 1 . 2]" 2
46 1 8 GLN HA 1 9 VAL MG2 5.500 . 5.500 4.226 4.084 4.374 . 0 0 "[ . 1 . 2]" 2
47 1 8 GLN HB3 1 9 VAL MG2 4.500 . 4.500 3.940 3.609 4.080 . 0 0 "[ . 1 . 2]" 2
48 1 10 ASP HA 1 13 ILE MD 3.400 . 3.400 2.319 2.270 2.563 . 0 0 "[ . 1 . 2]" 2
49 1 7 GLU HA 1 11 LYS QE 4.500 . 4.500 4.403 4.187 4.469 . 0 0 "[ . 1 . 2]" 2
50 1 9 VAL HA 1 12 LEU MD1 5.500 . 5.500 4.545 4.457 4.582 . 0 0 "[ . 1 . 2]" 2
51 1 11 LYS HA 1 14 GLN HB3 2.800 . 2.800 2.525 2.447 2.580 . 0 0 "[ . 1 . 2]" 2
52 1 11 LYS HA 1 14 GLN HB2 2.800 . 2.800 2.407 2.256 2.628 . 0 0 "[ . 1 . 2]" 2
53 1 12 LEU HA 1 15 GLN HB3 2.800 . 2.800 2.545 2.526 2.589 . 0 0 "[ . 1 . 2]" 2
54 1 12 LEU HA 1 15 GLN HB2 2.800 . 2.800 2.224 2.209 2.244 . 0 0 "[ . 1 . 2]" 2
55 1 12 LEU MD1 1 15 GLN HB2 5.500 . 5.500 3.261 3.072 3.362 . 0 0 "[ . 1 . 2]" 2
56 1 14 GLN HB3 1 17 THR MG 4.500 . 4.500 3.649 3.438 3.784 . 0 0 "[ . 1 . 2]" 2
57 1 14 GLN HB2 1 17 THR MG 4.500 . 4.500 3.688 3.469 3.829 . 0 0 "[ . 1 . 2]" 2
58 1 17 THR HA 1 18 SER HA 5.500 . 5.500 4.062 4.026 4.114 . 0 0 "[ . 1 . 2]" 2
59 1 13 ILE HA 1 17 THR MG 4.500 . 4.500 4.172 3.972 4.283 . 0 0 "[ . 1 . 2]" 2
60 1 12 LEU MD1 1 15 GLN HB3 4.500 . 4.500 3.289 3.217 3.353 . 0 0 "[ . 1 . 2]" 2
61 1 16 ALA HA 1 19 ILE MD 4.500 . 4.500 3.434 3.383 3.489 . 0 0 "[ . 1 . 2]" 2
62 1 12 LEU MD1 1 16 ALA MB 3.400 . 3.400 3.389 3.208 3.462 0.062 11 0 "[ . 1 . 2]" 2
63 1 18 SER HB2 1 19 ILE MD 5.500 . 5.500 2.980 2.548 3.427 . 0 0 "[ . 1 . 2]" 2
64 1 14 GLN QG 1 17 THR MG 4.500 . 4.500 4.246 3.904 4.529 0.029 14 0 "[ . 1 . 2]" 2
65 1 19 ILE HA 1 19 ILE HG12 3.400 . 3.400 3.115 3.073 3.151 . 0 0 "[ . 1 . 2]" 2
66 1 19 ILE MD 1 22 LEU MD2 3.400 . 3.400 3.339 3.240 3.424 0.024 1 0 "[ . 1 . 2]" 2
67 1 19 ILE MD 1 22 LEU HG 5.500 . 5.500 5.544 5.506 5.620 0.120 18 0 "[ . 1 . 2]" 2
68 1 21 ARG HA 1 24 GLN HB3 2.800 . 2.800 2.611 2.574 2.654 . 0 0 "[ . 1 . 2]" 2
69 1 21 ARG HA 1 24 GLN HB2 2.800 . 2.800 2.605 2.430 2.773 . 0 0 "[ . 1 . 2]" 2
70 1 21 ARG HA 1 24 GLN QG 2.800 . 2.800 2.419 2.256 2.594 . 0 0 "[ . 1 . 2]" 2
71 1 22 LEU MD1 1 25 HIS HD2 5.500 . 5.500 4.790 3.644 5.521 0.021 9 0 "[ . 1 . 2]" 2
72 1 27 ILE HA 1 27 ILE MG 2.800 . 2.800 2.285 2.187 2.352 . 0 0 "[ . 1 . 2]" 2
73 1 27 ILE MD 1 29 TRP HA 5.500 . 5.500 4.803 4.331 5.504 0.004 6 0 "[ . 1 . 2]" 2
74 1 27 ILE MD 1 29 TRP HB3 5.500 . 5.500 3.454 2.917 4.206 . 0 0 "[ . 1 . 2]" 2
75 1 27 ILE MD 1 29 TRP HE3 5.500 . 5.500 4.385 3.830 4.755 . 0 0 "[ . 1 . 2]" 2
76 1 19 ILE MD 1 33 TRP HE1 4.500 . 4.500 1.845 1.742 2.034 0.058 16 0 "[ . 1 . 2]" 2
77 1 19 ILE MD 1 33 TRP H 5.500 . 5.500 4.034 3.803 4.535 . 0 0 "[ . 1 . 2]" 2
78 1 17 THR MG 1 22 LEU MD1 3.400 . 3.400 3.134 3.119 3.146 . 0 0 "[ . 1 . 2]" 2
79 1 19 ILE MG 1 23 CYS HB3 4.500 . 4.500 3.257 3.183 3.435 . 0 0 "[ . 1 . 2]" 2
80 1 19 ILE MD 1 32 PHE HA 5.500 . 5.500 3.885 3.597 4.170 . 0 0 "[ . 1 . 2]" 2
81 1 19 ILE MG 1 32 PHE HA 4.500 . 4.500 4.349 3.751 4.584 0.084 18 0 "[ . 1 . 2]" 2
82 1 19 ILE MD 1 32 PHE HB3 5.500 . 5.500 2.167 2.062 2.383 . 0 0 "[ . 1 . 2]" 2
83 1 19 ILE MD 1 32 PHE HB2 5.500 . 5.500 3.129 2.826 3.280 . 0 0 "[ . 1 . 2]" 2
84 1 19 ILE MD 1 32 PHE QD 4.500 . 4.500 2.980 2.740 3.139 . 0 0 "[ . 1 . 2]" 2
85 1 19 ILE MD 1 32 PHE QE 5.500 . 5.500 4.854 4.589 5.185 . 0 0 "[ . 1 . 2]" 2
86 1 19 ILE MD 1 33 TRP HA 3.400 . 3.400 3.258 3.113 3.413 0.013 9 0 "[ . 1 . 2]" 2
87 1 19 ILE MD 1 32 PHE QD 4.500 . 4.500 3.204 2.779 3.768 . 0 0 "[ . 1 . 2]" 2
88 1 19 ILE MD 1 33 TRP HD1 4.500 . 4.500 2.938 2.377 3.248 . 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 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 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 CYS 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 23 CYS SG 1 30 CYS SG 2.020 2.020 2.120 2.022 2.020 2.025 . 0 0 "[ . 1 . 2]" 3
2 1 23 CYS CA 1 30 CYS CA 7.000 4.200 7.000 5.537 5.065 5.893 . 0 0 "[ . 1 . 2]" 3
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