NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434932 |
2jy7   |
15591 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jy7
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 164
_Distance_constraint_stats_list.Viol_count 319
_Distance_constraint_stats_list.Viol_total 440.993
_Distance_constraint_stats_list.Viol_max 0.280
_Distance_constraint_stats_list.Viol_rms 0.0155
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0461
_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 3 PRO 0.741 0.080 21 0 "[ . 1 . 2 . 3]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 5 GLU 0.690 0.163 27 0 "[ . 1 . 2 . 3]"
1 6 ALA 2.375 0.163 29 0 "[ . 1 . 2 . 3]"
1 7 ASP 0.027 0.018 24 0 "[ . 1 . 2 . 3]"
1 8 PRO 0.690 0.163 27 0 "[ . 1 . 2 . 3]"
1 9 ARG 1.661 0.163 29 0 "[ . 1 . 2 . 3]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 11 ILE 0.015 0.012 13 0 "[ . 1 . 2 . 3]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 LEU 1.418 0.138 2 0 "[ . 1 . 2 . 3]"
1 15 SER 0.039 0.039 29 0 "[ . 1 . 2 . 3]"
1 16 GLN 1.728 0.138 2 0 "[ . 1 . 2 . 3]"
1 17 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 LEU 0.364 0.084 23 0 "[ . 1 . 2 . 3]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 23 SER 0.282 0.051 5 0 "[ . 1 . 2 . 3]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 GLU 0.325 0.051 5 0 "[ . 1 . 2 . 3]"
1 27 GLY 0.961 0.098 16 0 "[ . 1 . 2 . 3]"
1 28 TRP 5.255 0.280 23 0 "[ . 1 . 2 . 3]"
1 29 LEU 0.447 0.098 16 0 "[ . 1 . 2 . 3]"
1 30 THR 1.033 0.101 25 0 "[ . 1 . 2 . 3]"
1 31 ARG 1.639 0.093 8 0 "[ . 1 . 2 . 3]"
1 32 LEU 3.204 0.280 23 0 "[ . 1 . 2 . 3]"
1 33 LEU 0.084 0.054 14 0 "[ . 1 . 2 . 3]"
1 34 GLN 0.151 0.033 7 0 "[ . 1 . 2 . 3]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 36 LYS 0.329 0.054 14 0 "[ . 1 . 2 . 3]"
1 37 ASN 0.167 0.054 1 0 "[ . 1 . 2 . 3]"
1 38 TYR 0.288 0.041 4 0 "[ . 1 . 2 . 3]"
1 39 ASP 0.330 0.074 15 0 "[ . 1 . 2 . 3]"
1 40 ILE 0.436 0.112 10 0 "[ . 1 . 2 . 3]"
1 41 GLY 0.178 0.178 22 0 "[ . 1 . 2 . 3]"
1 42 ALA 0.679 0.112 10 0 "[ . 1 . 2 . 3]"
1 43 ALA 0.777 0.209 5 0 "[ . 1 . 2 . 3]"
1 44 LEU 0.370 0.178 22 0 "[ . 1 . 2 . 3]"
1 45 ASP 0.175 0.041 5 0 "[ . 1 . 2 . 3]"
1 46 THR 0.276 0.046 18 0 "[ . 1 . 2 . 3]"
1 47 ILE 1.287 0.209 5 0 "[ . 1 . 2 . 3]"
1 48 GLN 0.192 0.054 14 0 "[ . 1 . 2 . 3]"
1 49 TYR 0.786 0.173 9 0 "[ . 1 . 2 . 3]"
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 PRO HD3 1 7 ASP HB3 6.000 . 8.500 6.760 3.721 8.518 0.018 24 0 "[ . 1 . 2 . 3]" 1
2 1 24 ASP HA 1 28 TRP HE1 5.000 . 7.500 3.748 3.378 4.452 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 25 GLU H 1 29 LEU HB3 5.000 . 7.000 5.448 4.552 6.354 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 25 GLU H 1 29 LEU HB2 5.000 . 7.000 5.065 4.072 5.674 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 25 GLU H 1 29 LEU MD2 5.000 . 7.500 6.067 5.338 6.605 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 27 GLY H 1 31 ARG HD3 5.000 . 7.500 7.102 5.504 7.530 0.030 21 0 "[ . 1 . 2 . 3]" 1
7 1 27 GLY H 1 31 ARG HG2 5.000 . 7.500 7.235 6.035 7.556 0.056 29 0 "[ . 1 . 2 . 3]" 1
8 1 28 TRP HB3 1 32 LEU MD1 6.000 . 8.500 6.624 5.416 7.255 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 28 TRP HD1 1 32 LEU MD1 6.000 . 8.500 7.387 6.495 7.885 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 28 TRP HE1 1 32 LEU HB3 5.000 . 7.500 6.809 5.792 7.343 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 28 TRP HE1 1 32 LEU MD1 5.000 . 7.500 7.147 6.420 7.576 0.076 2 0 "[ . 1 . 2 . 3]" 1
12 1 28 TRP HE3 1 32 LEU HB2 6.000 . 8.500 2.327 1.785 4.490 0.015 25 0 "[ . 1 . 2 . 3]" 1
13 1 28 TRP HE3 1 32 LEU MD2 6.000 . 8.500 3.462 1.905 3.961 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 28 TRP H 1 32 LEU HB3 5.000 . 7.000 5.880 4.865 6.463 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 28 TRP H 1 32 LEU HB2 5.000 . 7.000 5.907 5.251 7.039 0.039 17 0 "[ . 1 . 2 . 3]" 1
16 1 28 TRP H 1 32 LEU MD1 5.000 . 7.500 7.249 6.302 7.525 0.025 29 0 "[ . 1 . 2 . 3]" 1
17 1 29 LEU HA 1 33 LEU HG 5.000 . 7.500 4.887 2.251 6.430 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 29 LEU H 1 33 LEU MD1 5.000 . 7.500 5.301 4.501 5.913 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 30 THR HG1 1 34 GLN HE21 5.000 . 7.500 6.517 5.256 7.437 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 30 THR HG1 1 34 GLN HE22 5.000 . 7.500 6.196 3.755 7.533 0.033 7 0 "[ . 1 . 2 . 3]" 1
21 1 30 THR HG1 1 34 GLN HG2 4.000 . 6.500 5.857 4.516 6.515 0.015 3 0 "[ . 1 . 2 . 3]" 1
22 1 32 LEU MD1 1 36 LYS HE2 5.000 . 7.500 3.905 1.976 4.888 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 32 LEU MD1 1 36 LYS HE3 5.000 . 7.500 4.039 2.666 5.162 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 39 ASP H 1 43 ALA MB 5.000 . 7.500 4.844 4.171 5.382 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 43 ALA H 1 47 ILE MD 5.000 . 7.500 5.709 4.161 7.709 0.209 5 0 "[ . 1 . 2 . 3]" 1
26 1 9 ARG HG2 1 13 SER H 5.000 . 7.500 6.227 5.386 7.206 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 10 LEU MD2 1 14 LEU H 4.000 . 6.500 3.443 2.773 4.143 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 11 ILE MD 1 15 SER H 5.000 . 7.500 5.970 4.005 6.723 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 11 ILE HG12 1 15 SER H 5.000 . 7.500 5.528 4.778 6.388 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 11 ILE MG 1 15 SER H 4.000 . 6.500 5.147 4.666 5.413 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 14 LEU MD1 1 18 LEU H 5.000 . 7.500 5.028 3.040 6.421 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 14 LEU HG 1 18 LEU H 5.000 . 7.500 4.765 3.759 6.642 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 18 LEU HB3 1 22 PHE H 5.000 . 7.000 5.963 5.187 6.431 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 18 LEU MD1 1 22 PHE H 5.000 . 7.500 5.051 3.911 6.854 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 24 ASP H 1 28 TRP HE1 5.000 . 7.500 6.217 5.549 6.926 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 24 ASP HB3 1 28 TRP H 5.000 . 7.000 3.870 2.924 5.497 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 25 GLU HB3 1 29 LEU H 5.000 . 7.000 6.144 5.267 6.907 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 28 TRP HZ3 1 32 LEU MD2 4.000 . 6.500 3.802 1.756 4.909 0.044 29 0 "[ . 1 . 2 . 3]" 1
39 1 28 TRP HB2 1 32 LEU H 4.000 . 6.000 3.061 2.628 3.636 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 28 TRP HD1 1 32 LEU H 5.000 . 7.500 6.514 6.062 6.918 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 28 TRP HE1 1 32 LEU H 5.000 . 7.500 7.587 7.398 7.780 0.280 23 0 "[ . 1 . 2 . 3]" 1
42 1 28 TRP HZ3 1 32 LEU H 5.000 . 7.500 4.849 4.088 6.216 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 29 LEU HG 1 33 LEU HG 5.000 . 7.500 5.163 2.354 6.580 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 29 LEU HG 1 33 LEU H 5.000 . 7.500 4.574 3.419 5.756 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 30 THR HG1 1 34 GLN H 4.000 . 6.500 6.114 5.510 6.531 0.031 4 0 "[ . 1 . 2 . 3]" 1
46 1 32 LEU MD1 1 36 LYS H 5.000 . 7.500 3.890 3.303 4.804 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 34 GLN HE21 1 38 TYR H 5.000 . 7.500 4.736 3.820 5.728 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 39 ASP HB3 1 43 ALA H 5.000 . 7.000 4.942 2.990 6.232 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 42 ALA MB 1 46 THR H 5.000 . 7.500 4.836 4.483 5.173 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 43 ALA MB 1 47 ILE H 5.000 . 7.500 4.561 3.908 5.479 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 44 LEU MD1 1 48 GLN HE22 5.000 . 7.500 7.094 5.085 7.554 0.054 14 0 "[ . 1 . 2 . 3]" 1
52 1 44 LEU MD1 1 48 GLN H 5.000 . 7.500 5.975 3.856 7.489 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 4 PRO HD3 1 7 ASP HB3 6.000 . 8.500 6.701 3.295 8.273 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 5 GLU H 1 8 PRO HD3 5.000 . 7.500 7.461 7.142 7.663 0.163 27 0 "[ . 1 . 2 . 3]" 1
55 1 5 GLU H 1 8 PRO HD2 5.000 . 7.500 7.078 6.689 7.543 0.043 8 0 "[ . 1 . 2 . 3]" 1
56 1 6 ALA HA 1 9 ARG HB2 6.000 . 8.000 7.239 6.476 8.083 0.083 20 0 "[ . 1 . 2 . 3]" 1
57 1 6 ALA H 1 9 ARG HB2 5.000 . 7.000 7.033 6.697 7.163 0.163 29 0 "[ . 1 . 2 . 3]" 1
58 1 7 ASP H 1 10 LEU MD2 4.000 . 6.500 4.527 3.429 6.295 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 15 SER H 1 18 LEU HG 5.000 . 7.500 6.558 5.068 7.539 0.039 29 0 "[ . 1 . 2 . 3]" 1
60 1 25 GLU H 1 28 TRP HD1 2.800 . 5.300 3.720 2.483 4.517 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 25 GLU H 1 28 TRP HE1 2.800 . 5.300 1.987 1.809 2.533 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 25 GLU H 1 28 TRP HZ2 5.000 . 7.500 2.783 2.021 3.967 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 28 TRP H 1 31 ARG HB3 5.000 . 7.000 6.507 5.239 7.093 0.093 8 0 "[ . 1 . 2 . 3]" 1
64 1 28 TRP H 1 31 ARG HB2 5.000 . 7.000 5.986 4.232 7.080 0.080 18 0 "[ . 1 . 2 . 3]" 1
65 1 28 TRP H 1 31 ARG HD3 5.000 . 7.500 5.655 4.014 6.727 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 28 TRP H 1 31 ARG HG2 4.000 . 6.500 5.578 4.312 6.534 0.034 22 0 "[ . 1 . 2 . 3]" 1
67 1 29 LEU HA 1 32 LEU HB3 5.000 . 7.000 2.801 1.828 5.159 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 29 LEU H 1 32 LEU HB3 5.000 . 7.000 4.491 4.156 5.252 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 30 THR HA 1 33 LEU HB2 5.000 . 7.000 3.998 2.903 4.758 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 30 THR HA 1 33 LEU MD1 4.000 . 6.500 4.642 2.539 6.276 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 30 THR H 1 33 LEU MD1 4.000 . 6.500 4.964 3.868 6.305 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 39 ASP H 1 42 ALA MB 2.800 . 5.300 5.084 4.584 5.374 0.074 15 0 "[ . 1 . 2 . 3]" 1
73 1 40 ILE H 1 43 ALA MB 2.800 . 5.300 4.058 3.914 4.249 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 41 GLY H 1 44 LEU HB2 5.000 . 7.000 5.847 4.959 7.178 0.178 22 0 "[ . 1 . 2 . 3]" 1
75 1 42 ALA HA 1 45 ASP HB3 2.800 . 4.800 3.053 1.872 3.704 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 42 ALA H 1 45 ASP HB3 4.000 . 6.000 5.721 4.440 6.041 0.041 5 0 "[ . 1 . 2 . 3]" 1
77 1 42 ALA H 1 45 ASP HB2 5.000 . 7.000 5.992 4.669 6.889 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 43 ALA H 1 46 THR HG1 4.000 . 6.500 6.218 5.532 6.546 0.046 18 0 "[ . 1 . 2 . 3]" 1
79 1 3 PRO HD3 1 6 ALA H 5.000 . 7.500 7.480 7.106 7.580 0.080 21 0 "[ . 1 . 2 . 3]" 1
80 1 7 ASP HB3 1 10 LEU H 4.000 . 6.000 4.011 2.942 4.840 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 8 PRO HA 1 11 ILE HB 4.000 . 6.500 4.070 2.691 4.754 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 8 PRO HA 1 11 ILE MD 4.000 . 6.500 4.217 1.956 5.107 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 9 ARG HB2 1 12 GLU H 5.000 . 7.000 5.350 4.895 5.782 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 9 ARG HG2 1 12 GLU H 5.000 . 7.500 6.550 5.805 7.238 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 10 LEU MD2 1 13 SER H 5.000 . 7.500 4.487 4.021 5.745 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 11 ILE HB 1 14 LEU H 5.000 . 7.500 6.242 6.080 6.590 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 11 ILE HG12 1 14 LEU H 5.000 . 7.500 6.859 5.539 7.512 0.012 13 0 "[ . 1 . 2 . 3]" 1
88 1 14 LEU HG 1 17 MET H 5.000 . 7.500 5.015 4.143 6.697 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 15 SER HA 1 18 LEU HB3 5.000 . 7.500 3.258 2.118 4.776 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 15 SER HB3 1 18 LEU H 4.000 . 6.000 5.078 4.670 5.645 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 17 MET H 1 20 MET HB3 5.000 . 7.500 5.363 4.444 6.665 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 17 MET H 1 20 MET HB2 5.000 . 7.500 4.881 4.339 5.248 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 18 LEU HB3 1 21 GLY H 5.000 . 7.000 5.484 4.804 5.898 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 18 LEU MD2 1 21 GLY H 5.000 . 7.500 5.979 4.547 6.933 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 24 ASP HB3 1 27 GLY H 5.000 . 7.000 4.124 2.730 5.644 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 25 GLU HB2 1 28 TRP HD1 6.000 . 8.500 4.203 1.916 5.994 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 25 GLU HG2 1 28 TRP HD1 6.000 . 8.500 5.021 3.434 6.146 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 25 GLU HA 1 28 TRP HE1 5.000 . 7.500 3.708 3.407 3.984 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 25 GLU HB2 1 28 TRP HE1 5.000 . 7.500 2.262 1.806 3.617 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 25 GLU HG2 1 28 TRP HE1 5.000 . 7.500 4.237 3.812 4.569 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 25 GLU HG2 1 28 TRP H 5.000 . 7.500 6.927 5.884 7.522 0.022 29 0 "[ . 1 . 2 . 3]" 1
102 1 28 TRP HB3 1 31 ARG H 5.000 . 7.000 5.347 5.145 5.603 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 28 TRP HB2 1 31 ARG H 5.000 . 7.000 4.515 4.397 4.891 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 29 LEU HB2 1 32 LEU H 5.000 . 7.000 5.776 5.231 6.435 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 30 THR HG1 1 33 LEU H 5.000 . 7.500 6.769 5.931 7.328 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 31 ARG HG2 1 34 GLN H 5.000 . 7.500 6.482 5.898 7.519 0.019 7 0 "[ . 1 . 2 . 3]" 1
107 1 32 LEU MD1 1 35 THR HB 5.000 . 7.500 4.673 2.964 6.231 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 32 LEU MD1 1 35 THR HG1 4.000 . 6.500 5.155 3.276 6.316 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 33 LEU H 1 36 LYS HD2 4.000 . 6.500 6.053 5.101 6.554 0.054 14 0 "[ . 1 . 2 . 3]" 1
110 1 33 LEU MD1 1 36 LYS H 5.000 . 7.500 5.719 4.859 6.888 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 34 GLN HE21 1 37 ASN H 5.000 . 7.500 6.452 5.325 7.394 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 36 LYS HB3 1 39 ASP H 4.000 . 6.000 3.256 1.865 4.005 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 36 LYS HD2 1 39 ASP H 5.000 . 7.500 5.446 3.367 6.443 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 36 LYS HE3 1 39 ASP H 5.000 . 7.500 6.770 5.594 7.526 0.026 17 0 "[ . 1 . 2 . 3]" 1
115 1 37 ASN HD22 1 40 ILE H 5.000 . 7.500 7.216 6.237 7.554 0.054 1 0 "[ . 1 . 2 . 3]" 1
116 1 39 ASP HB3 1 42 ALA MB 2.800 . 5.300 4.095 2.006 5.306 0.006 1 0 "[ . 1 . 2 . 3]" 1
117 1 39 ASP HB2 1 42 ALA MB 4.000 . 6.500 4.354 2.705 5.539 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 39 ASP HB3 1 42 ALA H 4.000 . 6.000 3.795 2.397 5.185 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 39 ASP HB2 1 42 ALA H 4.000 . 6.000 4.214 2.780 5.266 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 40 ILE MG 1 43 ALA H 2.800 . 5.300 4.499 3.890 4.758 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 42 ALA HA 1 45 ASP HB2 4.000 . 6.500 3.281 1.893 4.194 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 43 ALA MB 1 46 THR H 5.000 . 7.500 4.675 4.416 5.419 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 44 LEU HB2 1 47 ILE H 5.000 . 7.000 5.476 5.112 6.073 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 44 LEU MD1 1 47 ILE H 5.000 . 7.500 5.202 4.519 6.370 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 12 GLU H 1 14 LEU MD2 5.000 . 7.500 6.217 5.224 6.953 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 14 LEU H 1 16 GLN HB3 5.000 . 7.000 4.985 4.554 5.647 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 14 LEU H 1 16 GLN HB2 5.000 . 7.000 6.036 5.138 7.070 0.070 14 0 "[ . 1 . 2 . 3]" 1
128 1 14 LEU H 1 16 GLN HG2 5.000 . 7.500 6.992 5.291 7.638 0.138 2 0 "[ . 1 . 2 . 3]" 1
129 1 16 GLN H 1 18 LEU HG 5.000 . 7.500 7.273 6.069 7.584 0.084 23 0 "[ . 1 . 2 . 3]" 1
130 1 27 GLY H 1 29 LEU MD1 5.000 . 7.500 7.133 5.794 7.598 0.098 16 0 "[ . 1 . 2 . 3]" 1
131 1 28 TRP H 1 30 THR HG1 5.000 . 7.500 6.984 5.010 7.540 0.040 15 0 "[ . 1 . 2 . 3]" 1
132 1 30 THR H 1 32 LEU HB3 5.000 . 7.000 5.604 4.726 6.755 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 38 TYR H 1 40 ILE MD 5.000 . 7.500 7.111 5.516 7.527 0.027 21 0 "[ . 1 . 2 . 3]" 1
134 1 40 ILE H 1 42 ALA MB 4.000 . 6.500 5.569 4.740 5.982 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 47 ILE MD 1 49 TYR HB3 5.000 . 7.500 6.340 4.418 7.542 0.042 5 0 "[ . 1 . 2 . 3]" 1
136 1 47 ILE MD 1 49 TYR HB2 4.000 . 6.500 4.950 3.049 6.163 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 47 ILE H 1 49 TYR HB3 5.000 . 7.000 6.489 5.015 7.173 0.173 9 0 "[ . 1 . 2 . 3]" 1
138 1 47 ILE H 1 49 TYR HB2 5.000 . 7.000 4.996 3.900 5.813 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 7 ASP HB3 1 9 ARG H 5.000 . 7.000 3.583 2.464 4.948 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 11 ILE HB 1 13 SER H 5.000 . 7.500 6.169 5.407 6.492 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 13 SER HB3 1 15 SER H 5.000 . 7.000 6.242 5.323 6.742 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 14 LEU HB3 1 16 GLN H 5.000 . 7.000 4.982 4.279 5.340 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 14 LEU HB2 1 16 GLN H 5.000 . 7.000 5.822 4.899 6.279 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 14 LEU MD1 1 16 GLN H 5.000 . 7.500 6.008 4.377 6.890 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 15 SER HB3 1 17 MET H 5.000 . 7.000 4.895 4.512 5.814 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 18 LEU MD1 1 20 MET H 5.000 . 7.500 5.135 4.387 6.117 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 19 SER HB3 1 21 GLY H 5.000 . 7.000 5.454 4.961 5.924 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 20 MET HB2 1 22 PHE H 5.000 . 7.000 4.652 3.267 5.394 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 23 SER HB3 1 25 GLU H 4.000 . 6.000 5.914 5.324 6.051 0.051 5 0 "[ . 1 . 2 . 3]" 1
150 1 23 SER HB2 1 25 GLU H 4.000 . 6.000 5.493 5.037 6.026 0.026 6 0 "[ . 1 . 2 . 3]" 1
151 1 25 GLU HB3 1 27 GLY H 5.000 . 7.000 4.923 4.015 5.714 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 25 GLU HG2 1 27 GLY H 5.000 . 7.500 6.046 4.910 6.998 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 28 TRP HD1 1 30 THR H 5.000 . 7.500 7.479 7.090 7.601 0.101 25 0 "[ . 1 . 2 . 3]" 1
154 1 36 LYS HB3 1 38 TYR H 5.000 . 7.000 4.687 3.512 5.785 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 36 LYS HD3 1 38 TYR H 4.000 . 6.500 6.263 5.344 6.541 0.041 4 0 "[ . 1 . 2 . 3]" 1
156 1 36 LYS HD2 1 38 TYR H 5.000 . 7.500 6.398 5.418 7.448 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 39 ASP HB3 1 41 GLY H 5.000 . 7.000 3.717 2.479 5.187 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 39 ASP HB2 1 41 GLY H 5.000 . 7.000 4.086 2.576 5.429 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 40 ILE MD 1 42 ALA H 4.000 . 6.500 5.296 4.690 5.820 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 40 ILE HG12 1 42 ALA H 2.800 . 5.300 4.789 4.562 5.412 0.112 10 0 "[ . 1 . 2 . 3]" 1
161 1 43 ALA MB 1 45 ASP H 5.000 . 7.500 4.676 3.879 5.047 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 46 THR HB 1 48 GLN H 5.000 . 7.500 5.821 5.060 6.738 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 47 ILE MD 1 49 TYR H 5.000 . 7.500 4.839 2.360 6.705 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 47 ILE MG 1 49 TYR H 5.000 . 7.500 5.466 3.998 5.892 . 0 0 "[ . 1 . 2 . 3]" 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 226
_Distance_constraint_stats_list.Viol_count 584
_Distance_constraint_stats_list.Viol_total 1738.660
_Distance_constraint_stats_list.Viol_max 0.371
_Distance_constraint_stats_list.Viol_rms 0.0354
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0992
_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 4 PRO 0.581 0.142 27 0 "[ . 1 . 2 . 3]"
1 5 GLU 0.163 0.142 27 0 "[ . 1 . 2 . 3]"
1 6 ALA 0.121 0.100 27 0 "[ . 1 . 2 . 3]"
1 7 ASP 2.526 0.249 27 0 "[ . 1 . 2 . 3]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 ARG 0.086 0.044 2 0 "[ . 1 . 2 . 3]"
1 10 LEU 5.256 0.371 20 0 "[ . 1 . 2 . 3]"
1 11 ILE 3.123 0.202 22 0 "[ . 1 . 2 . 3]"
1 12 GLU 2.273 0.249 27 0 "[ . 1 . 2 . 3]"
1 13 SER 0.384 0.099 26 0 "[ . 1 . 2 . 3]"
1 14 LEU 3.805 0.202 22 0 "[ . 1 . 2 . 3]"
1 15 SER 8.569 0.371 20 0 "[ . 1 . 2 . 3]"
1 16 GLN 0.491 0.081 17 0 "[ . 1 . 2 . 3]"
1 17 MET 0.142 0.060 23 0 "[ . 1 . 2 . 3]"
1 18 LEU 3.645 0.246 16 0 "[ . 1 . 2 . 3]"
1 19 SER 1.925 0.122 20 0 "[ . 1 . 2 . 3]"
1 20 MET 0.030 0.030 24 0 "[ . 1 . 2 . 3]"
1 21 GLY 0.538 0.111 25 0 "[ . 1 . 2 . 3]"
1 22 PHE 8.379 0.319 3 0 "[ . 1 . 2 . 3]"
1 23 SER 7.037 0.319 3 0 "[ . 1 . 2 . 3]"
1 24 ASP 0.075 0.028 16 0 "[ . 1 . 2 . 3]"
1 25 GLU 4.613 0.233 1 0 "[ . 1 . 2 . 3]"
1 26 GLY 5.099 0.233 1 0 "[ . 1 . 2 . 3]"
1 27 GLY 0.486 0.096 12 0 "[ . 1 . 2 . 3]"
1 28 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 29 LEU 0.012 0.012 17 0 "[ . 1 . 2 . 3]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 31 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 32 LEU 0.012 0.012 17 0 "[ . 1 . 2 . 3]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 35 THR 0.664 0.117 26 0 "[ . 1 . 2 . 3]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 38 TYR 0.664 0.117 26 0 "[ . 1 . 2 . 3]"
1 39 ASP 3.580 0.211 29 0 "[ . 1 . 2 . 3]"
1 40 ILE 7.253 0.276 6 0 "[ . 1 . 2 . 3]"
1 41 GLY 13.770 0.276 6 0 "[ . 1 . 2 . 3]"
1 42 ALA 11.748 0.204 28 0 "[ . 1 . 2 . 3]"
1 43 ALA 8.067 0.211 29 0 "[ . 1 . 2 . 3]"
1 44 LEU 0.198 0.088 6 0 "[ . 1 . 2 . 3]"
1 45 ASP 3.250 0.157 15 0 "[ . 1 . 2 . 3]"
1 46 THR 1.934 0.160 19 0 "[ . 1 . 2 . 3]"
1 47 ILE 0.647 0.163 19 0 "[ . 1 . 2 . 3]"
1 48 GLN 0.478 0.114 23 0 "[ . 1 . 2 . 3]"
1 49 TYR 0.845 0.163 19 0 "[ . 1 . 2 . 3]"
1 50 SER 1.386 0.160 19 0 "[ . 1 . 2 . 3]"
1 51 LYS 1.146 0.194 30 0 "[ . 1 . 2 . 3]"
1 52 HIS 0.911 0.194 30 0 "[ . 1 . 2 . 3]"
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 5 GLU H 1 6 ALA H 4.000 . 4.500 2.677 1.813 4.141 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 7 ASP H 1 10 LEU H 5.000 . 5.500 3.451 3.184 3.788 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 7 ASP H 1 11 ILE H 5.000 . 5.500 3.436 2.852 3.728 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 9 ARG H 1 10 LEU H 2.800 . 3.300 2.791 2.353 3.175 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 10 LEU H 1 11 ILE H 4.000 . 4.500 2.358 2.132 2.847 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 10 LEU H 1 12 GLU H 5.000 . 5.500 3.706 3.333 4.098 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 9 ARG H 1 11 ILE H 5.000 . 5.500 3.768 2.972 4.203 . 0 0 "[ . 1 . 2 . 3]" 2
8 1 7 ASP H 1 12 GLU H 5.000 . 5.500 5.553 5.103 5.749 0.249 27 0 "[ . 1 . 2 . 3]" 2
9 1 11 ILE H 1 12 GLU H 2.800 . 3.300 2.187 1.959 2.410 . 0 0 "[ . 1 . 2 . 3]" 2
10 1 12 GLU H 1 14 LEU H 5.000 . 5.500 3.590 3.449 3.886 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 10 LEU H 1 14 LEU H 5.000 . 5.500 4.361 4.047 4.800 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 13 SER H 1 14 LEU H 2.800 . 3.300 2.592 2.366 2.908 . 0 0 "[ . 1 . 2 . 3]" 2
13 1 14 LEU H 1 16 GLN H 4.000 . 4.500 4.222 3.503 4.581 0.081 17 0 "[ . 1 . 2 . 3]" 2
14 1 10 LEU H 1 15 SER H 5.000 . 5.500 5.675 5.558 5.871 0.371 20 0 "[ . 1 . 2 . 3]" 2
15 1 14 LEU H 1 15 SER H 4.000 . 4.500 2.824 2.641 3.004 . 0 0 "[ . 1 . 2 . 3]" 2
16 1 15 SER H 1 16 GLN H 2.800 . 3.300 3.080 2.880 3.311 0.011 9 0 "[ . 1 . 2 . 3]" 2
17 1 15 SER H 1 17 MET H 5.000 . 5.500 4.116 3.885 4.507 . 0 0 "[ . 1 . 2 . 3]" 2
18 1 16 GLN H 1 17 MET H 2.800 . 3.300 2.773 2.016 3.055 . 0 0 "[ . 1 . 2 . 3]" 2
19 1 16 GLN H 1 18 LEU H 5.000 . 5.500 4.039 3.190 4.421 . 0 0 "[ . 1 . 2 . 3]" 2
20 1 17 MET H 1 18 LEU H 4.000 . 4.500 2.392 2.125 2.752 . 0 0 "[ . 1 . 2 . 3]" 2
21 1 15 SER H 1 18 LEU H 4.000 . 4.500 4.596 4.464 4.746 0.246 16 0 "[ . 1 . 2 . 3]" 2
22 1 18 LEU H 1 19 SER H 2.800 . 3.300 2.738 2.454 2.944 . 0 0 "[ . 1 . 2 . 3]" 2
23 1 18 LEU H 1 20 MET H 5.000 . 5.500 3.644 3.247 3.826 . 0 0 "[ . 1 . 2 . 3]" 2
24 1 17 MET H 1 19 SER H 5.000 . 5.500 4.607 4.287 4.908 . 0 0 "[ . 1 . 2 . 3]" 2
25 1 19 SER H 1 20 MET H 4.000 . 4.500 2.861 2.542 3.098 . 0 0 "[ . 1 . 2 . 3]" 2
26 1 19 SER H 1 21 GLY H 4.000 . 4.500 4.437 4.221 4.611 0.111 25 0 "[ . 1 . 2 . 3]" 2
27 1 20 MET H 1 21 GLY H 4.000 . 4.500 2.115 1.889 2.639 . 0 0 "[ . 1 . 2 . 3]" 2
28 1 21 GLY H 1 22 PHE H 2.800 . 3.300 2.241 1.908 2.683 . 0 0 "[ . 1 . 2 . 3]" 2
29 1 19 SER H 1 22 PHE H 5.000 . 5.500 5.516 5.242 5.622 0.122 20 0 "[ . 1 . 2 . 3]" 2
30 1 20 MET H 1 22 PHE H 4.000 . 4.500 3.480 3.246 3.806 . 0 0 "[ . 1 . 2 . 3]" 2
31 1 22 PHE H 1 23 SER H 5.000 . 5.500 4.333 4.248 4.401 . 0 0 "[ . 1 . 2 . 3]" 2
32 1 24 ASP H 1 25 GLU H 5.000 . 5.500 4.341 4.224 4.542 . 0 0 "[ . 1 . 2 . 3]" 2
33 1 25 GLU H 1 26 GLY H 4.000 . 4.500 3.161 2.854 3.521 . 0 0 "[ . 1 . 2 . 3]" 2
34 1 25 GLU H 1 27 GLY H 5.000 . 5.500 4.239 3.355 5.357 . 0 0 "[ . 1 . 2 . 3]" 2
35 1 25 GLU H 1 28 TRP H 5.000 . 5.500 4.204 3.475 4.810 . 0 0 "[ . 1 . 2 . 3]" 2
36 1 25 GLU H 1 29 LEU H 5.000 . 5.500 4.395 3.650 4.867 . 0 0 "[ . 1 . 2 . 3]" 2
37 1 26 GLY H 1 27 GLY H 4.000 . 4.500 2.220 1.704 3.729 0.096 12 0 "[ . 1 . 2 . 3]" 2
38 1 27 GLY H 1 28 TRP H 4.000 . 4.500 2.283 1.949 2.528 . 0 0 "[ . 1 . 2 . 3]" 2
39 1 26 GLY H 1 28 TRP H 5.000 . 5.500 3.335 2.895 4.342 . 0 0 "[ . 1 . 2 . 3]" 2
40 1 28 TRP H 1 29 LEU H 4.000 . 4.500 2.235 2.128 2.873 . 0 0 "[ . 1 . 2 . 3]" 2
41 1 28 TRP H 1 30 THR H 5.000 . 5.500 4.693 4.420 4.995 . 0 0 "[ . 1 . 2 . 3]" 2
42 1 29 LEU H 1 30 THR H 4.000 . 4.500 3.238 3.110 3.367 . 0 0 "[ . 1 . 2 . 3]" 2
43 1 30 THR H 1 31 ARG H 4.000 . 4.500 2.835 2.584 2.917 . 0 0 "[ . 1 . 2 . 3]" 2
44 1 29 LEU H 1 32 LEU H 5.000 . 5.500 4.389 4.169 4.616 . 0 0 "[ . 1 . 2 . 3]" 2
45 1 31 ARG H 1 32 LEU H 4.000 . 4.500 2.590 2.433 2.798 . 0 0 "[ . 1 . 2 . 3]" 2
46 1 32 LEU H 1 33 LEU H 4.000 . 4.500 3.169 2.786 3.377 . 0 0 "[ . 1 . 2 . 3]" 2
47 1 33 LEU H 1 34 GLN H 5.000 . 5.500 3.036 2.777 3.195 . 0 0 "[ . 1 . 2 . 3]" 2
48 1 32 LEU H 1 34 GLN H 5.000 . 5.500 4.785 4.538 4.993 . 0 0 "[ . 1 . 2 . 3]" 2
49 1 34 GLN H 1 35 THR H 5.000 . 5.500 3.041 2.952 3.166 . 0 0 "[ . 1 . 2 . 3]" 2
50 1 35 THR H 1 36 LYS H 5.000 . 5.500 2.628 2.520 2.719 . 0 0 "[ . 1 . 2 . 3]" 2
51 1 36 LYS H 1 37 ASN H 4.000 . 4.500 2.846 2.200 3.397 . 0 0 "[ . 1 . 2 . 3]" 2
52 1 36 LYS H 1 38 TYR H 5.000 . 5.500 3.505 2.758 4.595 . 0 0 "[ . 1 . 2 . 3]" 2
53 1 35 THR H 1 37 ASN H 5.000 . 5.500 4.328 4.177 4.477 . 0 0 "[ . 1 . 2 . 3]" 2
54 1 37 ASN H 1 39 ASP H 5.000 . 5.500 4.640 4.337 4.938 . 0 0 "[ . 1 . 2 . 3]" 2
55 1 35 THR H 1 38 TYR H 5.000 . 5.500 4.371 3.850 4.820 . 0 0 "[ . 1 . 2 . 3]" 2
56 1 37 ASN H 1 38 TYR H 2.800 . 3.300 2.814 2.616 3.046 . 0 0 "[ . 1 . 2 . 3]" 2
57 1 36 LYS H 1 39 ASP H 5.000 . 5.500 4.110 3.729 4.584 . 0 0 "[ . 1 . 2 . 3]" 2
58 1 38 TYR H 1 39 ASP H 2.800 . 3.300 2.913 2.610 3.267 . 0 0 "[ . 1 . 2 . 3]" 2
59 1 39 ASP H 1 42 ALA H 5.000 . 5.500 5.411 5.108 5.612 0.112 13 0 "[ . 1 . 2 . 3]" 2
60 1 39 ASP H 1 40 ILE H 4.000 . 4.500 4.410 4.274 4.541 0.041 10 0 "[ . 1 . 2 . 3]" 2
61 1 40 ILE H 1 41 GLY H 2.800 . 3.300 2.195 2.050 2.369 . 0 0 "[ . 1 . 2 . 3]" 2
62 1 40 ILE H 1 42 ALA H 5.000 . 5.500 4.263 3.641 4.611 . 0 0 "[ . 1 . 2 . 3]" 2
63 1 41 GLY H 1 42 ALA H 2.800 . 3.300 2.890 2.650 3.066 . 0 0 "[ . 1 . 2 . 3]" 2
64 1 41 GLY H 1 44 LEU H 5.000 . 5.500 5.001 4.569 5.311 . 0 0 "[ . 1 . 2 . 3]" 2
65 1 42 ALA H 1 43 ALA H 2.800 . 3.300 2.133 1.972 2.451 . 0 0 "[ . 1 . 2 . 3]" 2
66 1 42 ALA H 1 44 LEU H 5.000 . 5.500 4.131 3.601 4.807 . 0 0 "[ . 1 . 2 . 3]" 2
67 1 39 ASP H 1 43 ALA H 5.000 . 5.500 5.502 5.267 5.711 0.211 29 0 "[ . 1 . 2 . 3]" 2
68 1 43 ALA H 1 44 LEU H 2.800 . 3.300 2.786 2.599 3.181 . 0 0 "[ . 1 . 2 . 3]" 2
69 1 44 LEU H 1 45 ASP H 4.000 . 4.500 2.862 2.366 3.210 . 0 0 "[ . 1 . 2 . 3]" 2
70 1 43 ALA H 1 45 ASP H 5.000 . 5.500 4.457 3.546 4.876 . 0 0 "[ . 1 . 2 . 3]" 2
71 1 45 ASP H 1 46 THR H 2.800 . 3.300 2.938 2.421 3.189 . 0 0 "[ . 1 . 2 . 3]" 2
72 1 45 ASP H 1 47 ILE H 5.000 . 5.500 4.362 3.559 5.012 . 0 0 "[ . 1 . 2 . 3]" 2
73 1 46 THR H 1 47 ILE H 4.000 . 4.500 2.391 2.256 2.824 . 0 0 "[ . 1 . 2 . 3]" 2
74 1 46 THR H 1 48 GLN H 5.000 . 5.500 4.414 3.866 5.614 0.114 23 0 "[ . 1 . 2 . 3]" 2
75 1 47 ILE H 1 48 GLN H 4.000 . 4.500 2.827 1.984 3.982 . 0 0 "[ . 1 . 2 . 3]" 2
76 1 48 GLN H 1 49 TYR H 4.000 . 4.500 2.315 1.729 3.687 0.071 18 0 "[ . 1 . 2 . 3]" 2
77 1 47 ILE H 1 49 TYR H 4.000 . 4.500 4.165 3.228 4.663 0.163 19 0 "[ . 1 . 2 . 3]" 2
78 1 49 TYR H 1 50 SER H 4.000 . 4.500 3.321 1.891 4.569 0.069 6 0 "[ . 1 . 2 . 3]" 2
79 1 50 SER H 1 51 LYS H 2.800 . 3.300 2.818 1.914 3.337 0.037 17 0 "[ . 1 . 2 . 3]" 2
80 1 4 PRO HA 1 5 GLU H 2.500 . 3.000 2.601 2.353 3.142 0.142 27 0 "[ . 1 . 2 . 3]" 2
81 1 5 GLU H 1 5 GLU HA 2.800 . 3.300 2.804 2.289 2.937 . 0 0 "[ . 1 . 2 . 3]" 2
82 1 4 PRO HA 1 6 ALA H 5.000 . 5.500 4.343 3.413 5.600 0.100 27 0 "[ . 1 . 2 . 3]" 2
83 1 5 GLU HA 1 6 ALA H 2.500 . 3.000 2.612 2.188 3.021 0.021 2 0 "[ . 1 . 2 . 3]" 2
84 1 6 ALA H 1 6 ALA HA 2.800 . 3.300 2.387 2.317 2.685 . 0 0 "[ . 1 . 2 . 3]" 2
85 1 4 PRO HA 1 7 ASP H 5.000 . 5.500 5.054 4.027 5.584 0.084 11 0 "[ . 1 . 2 . 3]" 2
86 1 6 ALA HA 1 7 ASP H 2.500 . 3.000 2.568 2.316 2.955 . 0 0 "[ . 1 . 2 . 3]" 2
87 1 7 ASP H 1 7 ASP HA 2.800 . 3.300 2.922 2.841 2.941 . 0 0 "[ . 1 . 2 . 3]" 2
88 1 7 ASP HA 1 9 ARG H 5.000 . 5.500 4.427 3.900 4.771 . 0 0 "[ . 1 . 2 . 3]" 2
89 1 8 PRO HA 1 10 LEU H 5.000 . 5.500 4.866 4.320 5.430 . 0 0 "[ . 1 . 2 . 3]" 2
90 1 9 ARG HA 1 10 LEU H 4.000 . 4.500 3.552 3.481 3.587 . 0 0 "[ . 1 . 2 . 3]" 2
91 1 10 LEU H 1 11 ILE HA 5.000 . 5.500 4.985 4.680 5.412 . 0 0 "[ . 1 . 2 . 3]" 2
92 1 8 PRO HA 1 11 ILE H 4.000 . 4.500 3.810 3.465 4.203 . 0 0 "[ . 1 . 2 . 3]" 2
93 1 10 LEU HA 1 11 ILE H 5.000 . 5.500 3.425 3.306 3.536 . 0 0 "[ . 1 . 2 . 3]" 2
94 1 9 ARG HA 1 12 GLU H 4.000 . 4.500 3.947 3.380 4.544 0.044 2 0 "[ . 1 . 2 . 3]" 2
95 1 11 ILE HA 1 12 GLU H 4.000 . 4.500 3.385 3.296 3.482 . 0 0 "[ . 1 . 2 . 3]" 2
96 1 12 GLU H 1 12 GLU HA 2.800 . 3.300 2.929 2.896 2.951 . 0 0 "[ . 1 . 2 . 3]" 2
97 1 11 ILE HA 1 13 SER H 5.000 . 5.500 5.196 4.926 5.348 . 0 0 "[ . 1 . 2 . 3]" 2
98 1 12 GLU HA 1 13 SER H 4.000 . 4.500 3.565 3.547 3.587 . 0 0 "[ . 1 . 2 . 3]" 2
99 1 13 SER H 1 13 SER HA 2.800 . 3.300 2.871 2.807 2.916 . 0 0 "[ . 1 . 2 . 3]" 2
100 1 13 SER H 1 14 LEU HA 5.000 . 5.500 5.184 5.018 5.432 . 0 0 "[ . 1 . 2 . 3]" 2
101 1 11 ILE HA 1 14 LEU H 4.000 . 4.500 4.592 4.322 4.702 0.202 22 0 "[ . 1 . 2 . 3]" 2
102 1 13 SER HA 1 14 LEU H 4.000 . 4.500 3.588 3.550 3.616 . 0 0 "[ . 1 . 2 . 3]" 2
103 1 14 LEU H 1 14 LEU HA 2.800 . 3.300 2.864 2.839 2.900 . 0 0 "[ . 1 . 2 . 3]" 2
104 1 14 LEU H 1 15 SER HA 5.000 . 5.500 5.334 5.187 5.463 . 0 0 "[ . 1 . 2 . 3]" 2
105 1 11 ILE HA 1 15 SER H 4.000 . 4.500 3.069 2.801 3.387 . 0 0 "[ . 1 . 2 . 3]" 2
106 1 13 SER HA 1 15 SER H 5.000 . 5.500 5.325 4.923 5.599 0.099 26 0 "[ . 1 . 2 . 3]" 2
107 1 14 LEU HA 1 15 SER H 4.000 . 4.500 3.585 3.556 3.607 . 0 0 "[ . 1 . 2 . 3]" 2
108 1 15 SER H 1 15 SER HA 2.800 . 3.300 2.713 2.680 2.742 . 0 0 "[ . 1 . 2 . 3]" 2
109 1 13 SER HA 1 16 GLN H 4.000 . 4.500 4.278 3.779 4.571 0.071 9 0 "[ . 1 . 2 . 3]" 2
110 1 14 LEU HA 1 16 GLN H 5.000 . 5.500 4.597 3.499 5.169 . 0 0 "[ . 1 . 2 . 3]" 2
111 1 16 GLN H 1 16 GLN HA 2.500 . 3.000 2.733 2.642 2.938 . 0 0 "[ . 1 . 2 . 3]" 2
112 1 16 GLN H 1 17 MET HA 5.000 . 5.500 5.358 4.759 5.560 0.060 23 0 "[ . 1 . 2 . 3]" 2
113 1 13 SER HA 1 17 MET H 5.000 . 5.500 4.606 4.058 5.483 . 0 0 "[ . 1 . 2 . 3]" 2
114 1 14 LEU HA 1 17 MET H 5.000 . 5.500 3.342 2.989 3.658 . 0 0 "[ . 1 . 2 . 3]" 2
115 1 16 GLN HA 1 17 MET H 4.000 . 4.500 3.503 3.450 3.548 . 0 0 "[ . 1 . 2 . 3]" 2
116 1 14 LEU HA 1 18 LEU H 4.000 . 4.500 4.365 3.641 4.597 0.097 27 0 "[ . 1 . 2 . 3]" 2
117 1 15 SER HA 1 18 LEU H 2.800 . 3.300 3.074 2.787 3.368 0.068 2 0 "[ . 1 . 2 . 3]" 2
118 1 17 MET HA 1 18 LEU H 4.000 . 4.500 3.478 3.340 3.585 . 0 0 "[ . 1 . 2 . 3]" 2
119 1 18 LEU H 1 18 LEU HA 2.800 . 3.300 2.893 2.829 2.937 . 0 0 "[ . 1 . 2 . 3]" 2
120 1 18 LEU H 1 19 SER HA 5.000 . 5.500 5.239 5.018 5.398 . 0 0 "[ . 1 . 2 . 3]" 2
121 1 18 LEU HA 1 19 SER H 4.000 . 4.500 3.572 3.551 3.602 . 0 0 "[ . 1 . 2 . 3]" 2
122 1 19 SER H 1 19 SER HA 2.800 . 3.300 2.808 2.711 2.897 . 0 0 "[ . 1 . 2 . 3]" 2
123 1 19 SER HA 1 20 MET H 5.000 . 5.500 3.250 3.130 3.434 . 0 0 "[ . 1 . 2 . 3]" 2
124 1 19 SER HA 1 21 GLY H 5.000 . 5.500 3.816 3.245 4.473 . 0 0 "[ . 1 . 2 . 3]" 2
125 1 20 MET HA 1 21 GLY H 4.000 . 4.500 3.365 3.029 3.482 . 0 0 "[ . 1 . 2 . 3]" 2
126 1 21 GLY H 1 22 PHE HA 5.000 . 5.500 4.910 4.640 5.292 . 0 0 "[ . 1 . 2 . 3]" 2
127 1 20 MET HA 1 22 PHE H 5.000 . 5.500 5.096 4.811 5.530 0.030 24 0 "[ . 1 . 2 . 3]" 2
128 1 22 PHE H 1 23 SER HA 4.000 . 4.500 4.732 4.655 4.819 0.319 3 0 "[ . 1 . 2 . 3]" 2
129 1 23 SER H 1 23 SER HA 2.800 . 3.300 2.887 2.827 2.935 . 0 0 "[ . 1 . 2 . 3]" 2
130 1 24 ASP HA 1 25 GLU H 2.800 . 3.300 2.157 2.123 2.193 . 0 0 "[ . 1 . 2 . 3]" 2
131 1 25 GLU H 1 25 GLU HA 2.800 . 3.300 2.802 2.607 2.945 . 0 0 "[ . 1 . 2 . 3]" 2
132 1 25 GLU HA 1 26 GLY H 2.800 . 3.300 3.136 2.607 3.522 0.222 6 0 "[ . 1 . 2 . 3]" 2
133 1 28 TRP H 1 28 TRP HA 2.800 . 3.300 2.917 2.823 2.934 . 0 0 "[ . 1 . 2 . 3]" 2
134 1 28 TRP H 1 29 LEU HA 5.000 . 5.500 4.810 4.679 5.381 . 0 0 "[ . 1 . 2 . 3]" 2
135 1 24 ASP HA 1 29 LEU H 4.000 . 4.500 3.379 2.861 3.919 . 0 0 "[ . 1 . 2 . 3]" 2
136 1 28 TRP HA 1 29 LEU H 5.000 . 5.500 3.523 3.477 3.609 . 0 0 "[ . 1 . 2 . 3]" 2
137 1 29 LEU HA 1 30 THR H 5.000 . 5.500 3.562 3.526 3.582 . 0 0 "[ . 1 . 2 . 3]" 2
138 1 30 THR H 1 31 ARG HA 5.000 . 5.500 5.426 5.161 5.500 . 0 0 "[ . 1 . 2 . 3]" 2
139 1 28 TRP HA 1 32 LEU H 4.000 . 4.500 3.346 2.257 4.117 . 0 0 "[ . 1 . 2 . 3]" 2
140 1 29 LEU HA 1 32 LEU H 4.000 . 4.500 3.655 3.006 4.512 0.012 17 0 "[ . 1 . 2 . 3]" 2
141 1 32 LEU H 1 32 LEU HA 2.800 . 3.300 2.703 2.650 2.782 . 0 0 "[ . 1 . 2 . 3]" 2
142 1 29 LEU HA 1 33 LEU H 5.000 . 5.500 3.070 2.665 4.075 . 0 0 "[ . 1 . 2 . 3]" 2
143 1 32 LEU HA 1 33 LEU H 5.000 . 5.500 3.568 3.473 3.606 . 0 0 "[ . 1 . 2 . 3]" 2
144 1 31 ARG HA 1 34 GLN H 5.000 . 5.500 4.053 3.504 4.627 . 0 0 "[ . 1 . 2 . 3]" 2
145 1 34 GLN H 1 34 GLN HA 2.800 . 3.300 2.682 2.643 2.731 . 0 0 "[ . 1 . 2 . 3]" 2
146 1 31 ARG HA 1 35 THR H 5.000 . 5.500 4.341 3.221 5.119 . 0 0 "[ . 1 . 2 . 3]" 2
147 1 34 GLN HA 1 35 THR H 5.000 . 5.500 3.525 3.457 3.578 . 0 0 "[ . 1 . 2 . 3]" 2
148 1 33 LEU HA 1 36 LYS H 5.000 . 5.500 3.637 3.405 3.984 . 0 0 "[ . 1 . 2 . 3]" 2
149 1 35 THR HA 1 36 LYS H 4.000 . 4.500 3.372 3.151 3.555 . 0 0 "[ . 1 . 2 . 3]" 2
150 1 36 LYS H 1 37 ASN HA 5.000 . 5.500 4.791 4.122 5.370 . 0 0 "[ . 1 . 2 . 3]" 2
151 1 36 LYS HA 1 37 ASN H 4.000 . 4.500 2.901 2.800 2.997 . 0 0 "[ . 1 . 2 . 3]" 2
152 1 37 ASN H 1 37 ASN HA 2.500 . 3.000 2.275 2.251 2.292 . 0 0 "[ . 1 . 2 . 3]" 2
153 1 35 THR HA 1 38 TYR H 5.000 . 5.500 5.379 5.119 5.617 0.117 26 0 "[ . 1 . 2 . 3]" 2
154 1 36 LYS HA 1 38 TYR H 5.000 . 5.500 4.710 4.282 5.348 . 0 0 "[ . 1 . 2 . 3]" 2
155 1 37 ASN HA 1 38 TYR H 2.800 . 3.300 2.731 2.408 2.901 . 0 0 "[ . 1 . 2 . 3]" 2
156 1 38 TYR H 1 38 TYR HA 2.800 . 3.300 2.281 2.252 2.340 . 0 0 "[ . 1 . 2 . 3]" 2
157 1 38 TYR H 1 39 ASP HA 5.000 . 5.500 5.249 4.906 5.435 . 0 0 "[ . 1 . 2 . 3]" 2
158 1 36 LYS HA 1 39 ASP H 5.000 . 5.500 4.814 4.256 5.354 . 0 0 "[ . 1 . 2 . 3]" 2
159 1 37 ASN HA 1 39 ASP H 5.000 . 5.500 5.105 4.614 5.297 . 0 0 "[ . 1 . 2 . 3]" 2
160 1 38 TYR HA 1 39 ASP H 4.000 . 4.500 2.535 2.388 2.612 . 0 0 "[ . 1 . 2 . 3]" 2
161 1 39 ASP H 1 39 ASP HA 2.800 . 3.300 2.931 2.785 2.960 . 0 0 "[ . 1 . 2 . 3]" 2
162 1 39 ASP HA 1 40 ILE H 2.500 . 3.000 2.146 2.041 2.224 . 0 0 "[ . 1 . 2 . 3]" 2
163 1 40 ILE H 1 40 ILE HA 2.800 . 3.300 2.890 2.847 2.929 . 0 0 "[ . 1 . 2 . 3]" 2
164 1 39 ASP HA 1 41 GLY H 4.000 . 4.500 3.585 3.301 3.910 . 0 0 "[ . 1 . 2 . 3]" 2
165 1 40 ILE HA 1 41 GLY H 4.000 . 4.500 3.429 3.313 3.505 . 0 0 "[ . 1 . 2 . 3]" 2
166 1 41 GLY H 1 42 ALA HA 5.000 . 5.500 5.449 5.296 5.514 0.014 28 0 "[ . 1 . 2 . 3]" 2
167 1 39 ASP HA 1 42 ALA H 5.000 . 5.500 4.962 4.109 5.384 . 0 0 "[ . 1 . 2 . 3]" 2
168 1 40 ILE HA 1 42 ALA H 4.000 . 4.500 3.834 3.273 4.388 . 0 0 "[ . 1 . 2 . 3]" 2
169 1 42 ALA H 1 42 ALA HA 2.500 . 3.000 2.914 2.846 2.935 . 0 0 "[ . 1 . 2 . 3]" 2
170 1 39 ASP HA 1 43 ALA H 5.000 . 5.500 5.492 4.924 5.697 0.197 14 0 "[ . 1 . 2 . 3]" 2
171 1 40 ILE HA 1 43 ALA H 2.800 . 3.300 2.655 2.258 3.305 0.005 2 0 "[ . 1 . 2 . 3]" 2
172 1 42 ALA HA 1 43 ALA H 2.800 . 3.300 3.435 3.351 3.485 0.185 27 0 "[ . 1 . 2 . 3]" 2
173 1 43 ALA H 1 43 ALA HA 2.800 . 3.300 2.779 2.693 2.821 . 0 0 "[ . 1 . 2 . 3]" 2
174 1 42 ALA HA 1 45 ASP H 2.800 . 3.300 3.344 2.978 3.457 0.157 15 0 "[ . 1 . 2 . 3]" 2
175 1 44 LEU HA 1 45 ASP H 4.000 . 4.500 3.525 3.299 3.575 . 0 0 "[ . 1 . 2 . 3]" 2
176 1 45 ASP H 1 45 ASP HA 2.800 . 3.300 2.704 2.638 2.892 . 0 0 "[ . 1 . 2 . 3]" 2
177 1 45 ASP H 1 46 THR HA 5.000 . 5.500 5.472 5.085 5.580 0.080 2 0 "[ . 1 . 2 . 3]" 2
178 1 43 ALA HA 1 46 THR H 4.000 . 4.500 3.781 3.280 4.536 0.036 10 0 "[ . 1 . 2 . 3]" 2
179 1 44 LEU HA 1 46 THR H 5.000 . 5.500 4.006 3.698 4.738 . 0 0 "[ . 1 . 2 . 3]" 2
180 1 45 ASP HA 1 46 THR H 4.000 . 4.500 3.509 3.444 3.591 . 0 0 "[ . 1 . 2 . 3]" 2
181 1 46 THR H 1 46 THR HA 2.800 . 3.300 2.912 2.863 2.924 . 0 0 "[ . 1 . 2 . 3]" 2
182 1 46 THR H 1 50 SER HA 5.000 . 5.500 5.415 4.843 5.660 0.160 19 0 "[ . 1 . 2 . 3]" 2
183 1 43 ALA HA 1 47 ILE H 5.000 . 5.500 4.375 3.709 5.377 . 0 0 "[ . 1 . 2 . 3]" 2
184 1 44 LEU HA 1 47 ILE H 4.000 . 4.500 3.248 2.803 3.751 . 0 0 "[ . 1 . 2 . 3]" 2
185 1 46 THR HA 1 47 ILE H 4.000 . 4.500 3.510 3.355 3.600 . 0 0 "[ . 1 . 2 . 3]" 2
186 1 44 LEU HA 1 48 GLN H 5.000 . 5.500 4.002 2.551 5.588 0.088 6 0 "[ . 1 . 2 . 3]" 2
187 1 47 ILE HA 1 48 GLN H 5.000 . 5.500 3.343 2.242 3.589 . 0 0 "[ . 1 . 2 . 3]" 2
188 1 48 GLN H 1 48 GLN HA 2.800 . 3.300 2.757 2.273 2.941 . 0 0 "[ . 1 . 2 . 3]" 2
189 1 44 LEU HA 1 49 TYR H 5.000 . 5.500 4.598 2.987 5.505 0.005 21 0 "[ . 1 . 2 . 3]" 2
190 1 49 TYR HA 1 50 SER H 2.500 . 3.000 2.556 2.161 3.030 0.030 30 0 "[ . 1 . 2 . 3]" 2
191 1 50 SER H 1 50 SER HA 2.800 . 3.300 2.917 2.836 2.950 . 0 0 "[ . 1 . 2 . 3]" 2
192 1 49 TYR HA 1 51 LYS H 5.000 . 5.500 3.602 3.054 4.573 . 0 0 "[ . 1 . 2 . 3]" 2
193 1 50 SER HA 1 51 LYS H 2.500 . 3.000 2.840 2.539 3.039 0.039 14 0 "[ . 1 . 2 . 3]" 2
194 1 51 LYS H 1 51 LYS HA 2.800 . 3.300 2.804 2.280 2.948 . 0 0 "[ . 1 . 2 . 3]" 2
195 1 51 LYS H 1 52 HIS HA 4.000 . 4.500 4.394 3.886 4.625 0.125 24 0 "[ . 1 . 2 . 3]" 2
196 1 51 LYS HA 1 52 HIS H 2.500 . 3.000 2.591 2.135 3.194 0.194 30 0 "[ . 1 . 2 . 3]" 2
197 1 52 HIS H 1 52 HIS HA 2.800 . 3.300 2.788 2.259 2.947 . 0 0 "[ . 1 . 2 . 3]" 2
198 1 21 GLY H 1 21 GLY HA3 2.800 . 3.300 2.921 2.817 2.957 . 0 0 "[ . 1 . 2 . 3]" 2
199 1 21 GLY HA3 1 22 PHE H 4.000 . 4.500 3.517 3.405 3.575 . 0 0 "[ . 1 . 2 . 3]" 2
200 1 25 GLU H 1 26 GLY HA3 5.000 . 5.500 5.250 4.818 5.660 0.160 13 0 "[ . 1 . 2 . 3]" 2
201 1 26 GLY H 1 27 GLY HA3 5.000 . 5.500 4.681 4.341 5.308 . 0 0 "[ . 1 . 2 . 3]" 2
202 1 26 GLY HA3 1 27 GLY H 4.000 . 4.500 3.217 2.237 3.550 . 0 0 "[ . 1 . 2 . 3]" 2
203 1 27 GLY H 1 27 GLY HA3 2.800 . 3.300 2.860 2.727 2.942 . 0 0 "[ . 1 . 2 . 3]" 2
204 1 27 GLY HA3 1 28 TRP H 4.000 . 4.500 3.476 3.364 3.531 . 0 0 "[ . 1 . 2 . 3]" 2
205 1 40 ILE H 1 41 GLY HA3 4.000 . 4.500 4.462 4.197 4.632 0.132 9 0 "[ . 1 . 2 . 3]" 2
206 1 41 GLY H 1 41 GLY HA3 2.500 . 3.000 2.304 2.273 2.327 . 0 0 "[ . 1 . 2 . 3]" 2
207 1 41 GLY HA3 1 42 ALA H 2.800 . 3.300 2.746 2.527 2.889 . 0 0 "[ . 1 . 2 . 3]" 2
208 1 41 GLY HA3 1 43 ALA H 4.000 . 4.500 4.452 4.106 4.646 0.146 2 0 "[ . 1 . 2 . 3]" 2
209 1 20 MET H 1 21 GLY HA2 5.000 . 5.500 4.431 4.232 4.768 . 0 0 "[ . 1 . 2 . 3]" 2
210 1 21 GLY H 1 21 GLY HA2 2.800 . 3.300 2.388 2.299 2.462 . 0 0 "[ . 1 . 2 . 3]" 2
211 1 21 GLY HA2 1 22 PHE H 4.000 . 4.500 2.918 2.724 3.210 . 0 0 "[ . 1 . 2 . 3]" 2
212 1 25 GLU H 1 26 GLY HA2 5.000 . 5.500 5.456 5.279 5.733 0.233 1 0 "[ . 1 . 2 . 3]" 2
213 1 26 GLY H 1 26 GLY HA2 2.800 . 3.300 2.785 2.558 2.953 . 0 0 "[ . 1 . 2 . 3]" 2
214 1 26 GLY HA2 1 27 GLY H 4.000 . 4.500 3.211 2.829 3.583 . 0 0 "[ . 1 . 2 . 3]" 2
215 1 27 GLY H 1 27 GLY HA2 2.800 . 3.300 2.449 2.311 2.865 . 0 0 "[ . 1 . 2 . 3]" 2
216 1 26 GLY HA2 1 28 TRP H 5.000 . 5.500 4.871 4.581 5.238 . 0 0 "[ . 1 . 2 . 3]" 2
217 1 40 ILE H 1 41 GLY HA2 4.000 . 4.500 4.713 4.661 4.776 0.276 6 0 "[ . 1 . 2 . 3]" 2
218 1 41 GLY H 1 41 GLY HA2 2.500 . 3.000 2.681 2.643 2.724 . 0 0 "[ . 1 . 2 . 3]" 2
219 1 41 GLY HA2 1 42 ALA H 2.800 . 3.300 3.472 3.402 3.504 0.204 28 0 "[ . 1 . 2 . 3]" 2
220 1 41 GLY HA2 1 44 LEU H 5.000 . 5.500 4.362 3.871 4.852 . 0 0 "[ . 1 . 2 . 3]" 2
221 1 41 GLY HA2 1 45 ASP H 5.000 . 5.500 5.367 4.744 5.570 0.070 18 0 "[ . 1 . 2 . 3]" 2
222 1 8 PRO HA 1 9 ARG H 5.000 . 5.500 3.525 3.343 3.579 . 0 0 "[ . 1 . 2 . 3]" 2
223 1 18 LEU HA 1 22 PHE H 4.000 . 4.500 3.555 2.782 4.219 . 0 0 "[ . 1 . 2 . 3]" 2
224 1 22 PHE HA 1 23 SER H 2.800 . 3.300 2.408 2.153 2.708 . 0 0 "[ . 1 . 2 . 3]" 2
225 1 23 SER HA 1 24 ASP H 2.800 . 3.300 2.944 2.432 3.328 0.028 16 0 "[ . 1 . 2 . 3]" 2
226 1 48 GLN HA 1 49 TYR H 5.000 . 5.500 3.086 2.347 3.565 . 0 0 "[ . 1 . 2 . 3]" 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 181
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 13.003
_Distance_constraint_stats_list.Viol_max 0.113
_Distance_constraint_stats_list.Viol_rms 0.0021
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0271
_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 3 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 LEU 0.080 0.038 29 0 "[ . 1 . 2 . 3]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 28 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 31 ARG 0.101 0.075 13 0 "[ . 1 . 2 . 3]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 33 LEU 0.113 0.113 29 0 "[ . 1 . 2 . 3]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 38 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 40 ILE 0.041 0.013 30 0 "[ . 1 . 2 . 3]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 LEU 0.053 0.033 12 0 "[ . 1 . 2 . 3]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 46 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 47 ILE 0.044 0.027 25 0 "[ . 1 . 2 . 3]"
1 48 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 49 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 50 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 52 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 PRO HA 1 3 PRO HD3 2.800 . 5.300 3.858 3.383 4.015 . 0 0 "[ . 1 . 2 . 3]" 3
2 1 3 PRO HD3 1 3 PRO HG2 2.800 . 5.300 2.900 2.700 2.997 . 0 0 "[ . 1 . 2 . 3]" 3
3 1 4 PRO HD2 1 4 PRO HG2 2.800 . 5.300 2.312 2.283 2.337 . 0 0 "[ . 1 . 2 . 3]" 3
4 1 5 GLU H 1 5 GLU HB3 2.800 . 4.800 3.511 2.699 4.090 . 0 0 "[ . 1 . 2 . 3]" 3
5 1 5 GLU H 1 5 GLU HB2 2.500 . 4.500 3.389 2.174 4.129 . 0 0 "[ . 1 . 2 . 3]" 3
6 1 5 GLU H 1 5 GLU HG2 2.800 . 5.300 3.867 2.092 5.151 . 0 0 "[ . 1 . 2 . 3]" 3
7 1 6 ALA H 1 6 ALA MB 2.500 . 5.000 3.092 3.014 3.150 . 0 0 "[ . 1 . 2 . 3]" 3
8 1 7 ASP H 1 7 ASP HB3 2.500 . 4.500 3.244 2.240 3.729 . 0 0 "[ . 1 . 2 . 3]" 3
9 1 8 PRO HA 1 8 PRO HB3 2.800 . 5.300 2.325 2.259 2.342 . 0 0 "[ . 1 . 2 . 3]" 3
10 1 8 PRO HD3 1 8 PRO HG2 2.800 . 5.300 2.811 2.704 2.998 . 0 0 "[ . 1 . 2 . 3]" 3
11 1 9 ARG HD2 1 9 ARG HG2 2.800 . 5.300 2.809 2.255 3.014 . 0 0 "[ . 1 . 2 . 3]" 3
12 1 9 ARG HA 1 9 ARG HE 5.000 . 7.500 5.077 3.943 5.903 . 0 0 "[ . 1 . 2 . 3]" 3
13 1 9 ARG HB3 1 9 ARG HE 4.000 . 6.500 3.827 2.228 4.669 . 0 0 "[ . 1 . 2 . 3]" 3
14 1 9 ARG HB2 1 9 ARG HE 4.000 . 6.500 3.892 1.879 4.803 . 0 0 "[ . 1 . 2 . 3]" 3
15 1 9 ARG HE 1 9 ARG HG2 4.000 . 6.500 3.061 2.094 4.063 . 0 0 "[ . 1 . 2 . 3]" 3
16 1 9 ARG H 1 9 ARG HE 5.000 . 7.500 4.914 3.349 6.228 . 0 0 "[ . 1 . 2 . 3]" 3
17 1 9 ARG H 1 9 ARG HB3 4.000 . 6.000 3.567 3.370 3.665 . 0 0 "[ . 1 . 2 . 3]" 3
18 1 9 ARG H 1 9 ARG HB2 4.000 . 6.000 2.506 2.126 2.728 . 0 0 "[ . 1 . 2 . 3]" 3
19 1 9 ARG H 1 9 ARG HG2 4.000 . 6.500 3.210 1.979 4.387 . 0 0 "[ . 1 . 2 . 3]" 3
20 1 10 LEU HA 1 10 LEU MD2 2.800 . 5.300 2.115 1.785 2.966 0.015 5 0 "[ . 1 . 2 . 3]" 3
21 1 10 LEU H 1 10 LEU HB3 2.800 . 4.800 3.606 3.546 3.683 . 0 0 "[ . 1 . 2 . 3]" 3
22 1 10 LEU H 1 10 LEU HB2 2.800 . 4.800 2.442 2.285 2.727 . 0 0 "[ . 1 . 2 . 3]" 3
23 1 10 LEU H 1 10 LEU MD1 2.800 . 5.300 3.924 2.906 4.301 . 0 0 "[ . 1 . 2 . 3]" 3
24 1 10 LEU H 1 10 LEU MD2 2.800 . 5.300 2.483 1.762 4.365 0.038 29 0 "[ . 1 . 2 . 3]" 3
25 1 10 LEU H 1 10 LEU HG 4.000 . 6.500 3.247 2.454 4.085 . 0 0 "[ . 1 . 2 . 3]" 3
26 1 11 ILE H 1 11 ILE HB 4.000 . 6.500 2.615 2.194 3.714 . 0 0 "[ . 1 . 2 . 3]" 3
27 1 11 ILE HA 1 11 ILE MD 4.000 . 6.500 3.571 1.913 4.185 . 0 0 "[ . 1 . 2 . 3]" 3
28 1 11 ILE H 1 11 ILE MD 4.000 . 6.500 4.322 3.256 4.569 . 0 0 "[ . 1 . 2 . 3]" 3
29 1 11 ILE H 1 11 ILE HG13 2.800 . 5.300 4.294 2.487 4.773 . 0 0 "[ . 1 . 2 . 3]" 3
30 1 11 ILE H 1 11 ILE HG12 4.000 . 6.500 4.335 1.862 4.736 . 0 0 "[ . 1 . 2 . 3]" 3
31 1 11 ILE H 1 11 ILE MG 2.800 . 5.300 2.444 2.039 3.786 . 0 0 "[ . 1 . 2 . 3]" 3
32 1 12 GLU H 1 12 GLU HB3 2.800 . 4.800 2.819 2.248 3.671 . 0 0 "[ . 1 . 2 . 3]" 3
33 1 12 GLU H 1 12 GLU HB2 2.800 . 4.800 2.632 2.209 3.166 . 0 0 "[ . 1 . 2 . 3]" 3
34 1 12 GLU H 1 12 GLU HG2 2.800 . 5.300 4.456 2.861 4.844 . 0 0 "[ . 1 . 2 . 3]" 3
35 1 13 SER H 1 13 SER HB3 2.800 . 4.800 3.181 2.171 3.666 . 0 0 "[ . 1 . 2 . 3]" 3
36 1 13 SER H 1 13 SER HB2 2.800 . 4.800 2.875 2.088 3.667 . 0 0 "[ . 1 . 2 . 3]" 3
37 1 14 LEU HA 1 14 LEU MD2 2.800 . 5.300 3.329 1.834 3.922 . 0 0 "[ . 1 . 2 . 3]" 3
38 1 14 LEU HB3 1 14 LEU MD1 2.800 . 5.300 2.814 1.987 3.195 . 0 0 "[ . 1 . 2 . 3]" 3
39 1 14 LEU H 1 14 LEU HG 5.000 . 7.500 4.461 3.977 4.735 . 0 0 "[ . 1 . 2 . 3]" 3
40 1 14 LEU H 1 14 LEU HB3 2.800 . 4.800 2.716 2.343 3.145 . 0 0 "[ . 1 . 2 . 3]" 3
41 1 14 LEU H 1 14 LEU HB2 2.500 . 4.500 2.524 2.146 2.926 . 0 0 "[ . 1 . 2 . 3]" 3
42 1 14 LEU H 1 14 LEU MD1 2.800 . 5.300 4.089 3.300 4.439 . 0 0 "[ . 1 . 2 . 3]" 3
43 1 14 LEU H 1 14 LEU MD2 4.000 . 6.500 4.164 3.150 4.487 . 0 0 "[ . 1 . 2 . 3]" 3
44 1 15 SER H 1 15 SER HB3 2.500 . 4.500 2.943 2.093 3.602 . 0 0 "[ . 1 . 2 . 3]" 3
45 1 16 GLN HB2 1 16 GLN HE21 4.000 . 6.500 4.072 3.375 4.610 . 0 0 "[ . 1 . 2 . 3]" 3
46 1 16 GLN HB2 1 16 GLN HE22 4.000 . 6.500 4.854 4.295 5.391 . 0 0 "[ . 1 . 2 . 3]" 3
47 1 16 GLN HE22 1 16 GLN HG3 4.000 . 6.500 3.642 3.433 4.067 . 0 0 "[ . 1 . 2 . 3]" 3
48 1 16 GLN HE22 1 16 GLN HG2 4.000 . 6.500 3.862 3.438 4.102 . 0 0 "[ . 1 . 2 . 3]" 3
49 1 16 GLN H 1 16 GLN HB3 2.800 . 4.800 2.475 2.087 2.976 . 0 0 "[ . 1 . 2 . 3]" 3
50 1 16 GLN H 1 16 GLN HB2 2.800 . 4.800 2.849 2.208 3.697 . 0 0 "[ . 1 . 2 . 3]" 3
51 1 16 GLN H 1 16 GLN HE22 5.000 . 7.500 6.074 5.160 6.722 . 0 0 "[ . 1 . 2 . 3]" 3
52 1 16 GLN H 1 16 GLN HG3 2.800 . 5.300 4.136 2.808 4.749 . 0 0 "[ . 1 . 2 . 3]" 3
53 1 16 GLN H 1 16 GLN HG2 2.800 . 5.300 4.285 3.689 4.632 . 0 0 "[ . 1 . 2 . 3]" 3
54 1 17 MET H 1 17 MET HB2 4.000 . 6.000 2.525 2.097 3.569 . 0 0 "[ . 1 . 2 . 3]" 3
55 1 17 MET H 1 17 MET HG3 4.000 . 6.500 3.994 2.826 4.635 . 0 0 "[ . 1 . 2 . 3]" 3
56 1 17 MET H 1 17 MET HG2 4.000 . 6.500 4.128 2.628 4.675 . 0 0 "[ . 1 . 2 . 3]" 3
57 1 18 LEU HA 1 18 LEU HB3 2.800 . 4.800 2.834 2.408 3.018 . 0 0 "[ . 1 . 2 . 3]" 3
58 1 18 LEU HA 1 18 LEU MD2 2.800 . 5.300 3.199 1.894 3.985 . 0 0 "[ . 1 . 2 . 3]" 3
59 1 18 LEU H 1 18 LEU HB2 4.000 . 6.500 2.464 2.095 3.100 . 0 0 "[ . 1 . 2 . 3]" 3
60 1 18 LEU H 1 18 LEU HG 5.000 . 7.500 4.093 2.491 4.616 . 0 0 "[ . 1 . 2 . 3]" 3
61 1 18 LEU H 1 18 LEU MD1 2.800 . 5.300 3.860 2.201 4.388 . 0 0 "[ . 1 . 2 . 3]" 3
62 1 19 SER H 1 19 SER HB3 2.800 . 4.800 2.955 2.039 3.568 . 0 0 "[ . 1 . 2 . 3]" 3
63 1 20 MET H 1 20 MET HB3 4.000 . 6.000 2.887 2.336 3.651 . 0 0 "[ . 1 . 2 . 3]" 3
64 1 20 MET H 1 20 MET HB2 4.000 . 6.000 2.653 2.229 2.988 . 0 0 "[ . 1 . 2 . 3]" 3
65 1 20 MET H 1 20 MET HG3 4.000 . 6.500 4.390 3.276 4.834 . 0 0 "[ . 1 . 2 . 3]" 3
66 1 20 MET H 1 20 MET HG2 5.000 . 7.500 4.302 2.955 4.835 . 0 0 "[ . 1 . 2 . 3]" 3
67 1 22 PHE H 1 22 PHE HB3 4.000 . 6.000 3.788 3.563 3.881 . 0 0 "[ . 1 . 2 . 3]" 3
68 1 22 PHE H 1 22 PHE HB2 4.000 . 6.000 2.739 2.512 3.734 . 0 0 "[ . 1 . 2 . 3]" 3
69 1 23 SER HA 1 23 SER HB3 2.800 . 5.300 2.466 2.360 2.731 . 0 0 "[ . 1 . 2 . 3]" 3
70 1 23 SER HA 1 23 SER HB2 2.800 . 5.300 3.024 2.951 3.034 . 0 0 "[ . 1 . 2 . 3]" 3
71 1 23 SER H 1 23 SER HB3 4.000 . 6.000 3.919 3.678 4.022 . 0 0 "[ . 1 . 2 . 3]" 3
72 1 23 SER H 1 23 SER HB2 4.000 . 6.000 2.923 2.693 3.109 . 0 0 "[ . 1 . 2 . 3]" 3
73 1 24 ASP H 1 24 ASP HB2 4.000 . 6.000 3.565 2.842 3.771 . 0 0 "[ . 1 . 2 . 3]" 3
74 1 24 ASP H 1 24 ASP HB3 4.000 . 6.000 2.974 2.346 3.621 . 0 0 "[ . 1 . 2 . 3]" 3
75 1 25 GLU HA 1 25 GLU HB3 2.800 . 4.800 2.985 2.808 3.020 . 0 0 "[ . 1 . 2 . 3]" 3
76 1 25 GLU HA 1 25 GLU HG2 2.800 . 5.300 2.753 2.065 3.866 . 0 0 "[ . 1 . 2 . 3]" 3
77 1 25 GLU H 1 25 GLU HB2 2.500 . 4.500 2.422 2.155 2.750 . 0 0 "[ . 1 . 2 . 3]" 3
78 1 25 GLU H 1 25 GLU HG2 2.800 . 5.300 4.465 3.862 4.724 . 0 0 "[ . 1 . 2 . 3]" 3
79 1 28 TRP HB3 1 28 TRP HE1 5.000 . 7.500 4.738 4.719 4.770 . 0 0 "[ . 1 . 2 . 3]" 3
80 1 28 TRP HB2 1 28 TRP HE1 5.000 . 7.500 5.173 5.147 5.213 . 0 0 "[ . 1 . 2 . 3]" 3
81 1 28 TRP HA 1 28 TRP HE3 5.000 . 7.500 4.067 3.883 4.243 . 0 0 "[ . 1 . 2 . 3]" 3
82 1 28 TRP H 1 28 TRP HB2 2.800 . 4.800 3.660 3.573 3.727 . 0 0 "[ . 1 . 2 . 3]" 3
83 1 28 TRP H 1 28 TRP HD1 2.800 . 5.300 3.060 2.716 3.289 . 0 0 "[ . 1 . 2 . 3]" 3
84 1 28 TRP H 1 28 TRP HE1 5.000 . 7.500 4.353 3.995 4.682 . 0 0 "[ . 1 . 2 . 3]" 3
85 1 28 TRP H 1 28 TRP HE3 4.000 . 6.500 4.319 4.154 4.900 . 0 0 "[ . 1 . 2 . 3]" 3
86 1 28 TRP HA 1 28 TRP HZ2 6.000 . 8.500 7.614 7.571 7.671 . 0 0 "[ . 1 . 2 . 3]" 3
87 1 29 LEU HA 1 29 LEU MD1 2.800 . 5.300 2.783 2.300 3.761 . 0 0 "[ . 1 . 2 . 3]" 3
88 1 29 LEU HA 1 29 LEU HG 2.800 . 5.300 3.149 2.523 3.513 . 0 0 "[ . 1 . 2 . 3]" 3
89 1 29 LEU HB3 1 29 LEU HG 2.800 . 5.300 2.708 2.490 3.017 . 0 0 "[ . 1 . 2 . 3]" 3
90 1 29 LEU H 1 29 LEU HB3 4.000 . 6.000 2.367 2.116 3.503 . 0 0 "[ . 1 . 2 . 3]" 3
91 1 29 LEU H 1 29 LEU HB2 4.000 . 6.000 2.792 2.212 3.185 . 0 0 "[ . 1 . 2 . 3]" 3
92 1 29 LEU H 1 29 LEU MD1 4.000 . 6.500 4.293 4.013 4.475 . 0 0 "[ . 1 . 2 . 3]" 3
93 1 29 LEU H 1 29 LEU MD2 4.000 . 6.500 4.042 3.711 4.296 . 0 0 "[ . 1 . 2 . 3]" 3
94 1 30 THR HA 1 30 THR HG1 2.800 . 5.300 3.261 2.094 3.856 . 0 0 "[ . 1 . 2 . 3]" 3
95 1 30 THR HB 1 30 THR HG1 2.800 . 5.300 2.611 2.080 2.835 . 0 0 "[ . 1 . 2 . 3]" 3
96 1 30 THR H 1 30 THR HB 2.800 . 5.300 3.048 2.431 3.611 . 0 0 "[ . 1 . 2 . 3]" 3
97 1 30 THR H 1 30 THR HG1 2.800 . 5.300 3.705 2.248 4.285 . 0 0 "[ . 1 . 2 . 3]" 3
98 1 31 ARG HA 1 31 ARG HG2 4.000 . 6.500 3.303 2.761 3.884 . 0 0 "[ . 1 . 2 . 3]" 3
99 1 31 ARG HA 1 31 ARG HD3 2.800 . 5.300 4.585 2.991 5.375 0.075 13 0 "[ . 1 . 2 . 3]" 3
100 1 31 ARG HB2 1 31 ARG HD3 4.000 . 6.500 3.201 2.275 4.221 . 0 0 "[ . 1 . 2 . 3]" 3
101 1 31 ARG HD3 1 31 ARG HG2 2.800 . 5.300 2.567 2.215 3.015 . 0 0 "[ . 1 . 2 . 3]" 3
102 1 31 ARG H 1 31 ARG HB3 4.000 . 6.000 3.217 2.139 3.686 . 0 0 "[ . 1 . 2 . 3]" 3
103 1 31 ARG H 1 31 ARG HB2 4.000 . 6.000 3.007 2.222 3.585 . 0 0 "[ . 1 . 2 . 3]" 3
104 1 31 ARG H 1 31 ARG HD3 5.000 . 7.500 4.190 2.484 4.899 . 0 0 "[ . 1 . 2 . 3]" 3
105 1 31 ARG H 1 31 ARG HG2 4.000 . 6.500 2.820 1.774 4.203 0.026 13 0 "[ . 1 . 2 . 3]" 3
106 1 32 LEU HA 1 32 LEU MD1 2.800 . 5.300 2.984 2.587 3.371 . 0 0 "[ . 1 . 2 . 3]" 3
107 1 32 LEU HB2 1 32 LEU MD1 2.800 . 5.300 2.922 2.189 3.197 . 0 0 "[ . 1 . 2 . 3]" 3
108 1 32 LEU H 1 32 LEU HB3 2.800 . 4.800 2.527 2.044 2.924 . 0 0 "[ . 1 . 2 . 3]" 3
109 1 32 LEU H 1 32 LEU MD1 4.000 . 6.500 4.195 3.697 4.341 . 0 0 "[ . 1 . 2 . 3]" 3
110 1 32 LEU H 1 32 LEU MD2 4.000 . 6.500 3.890 3.527 4.136 . 0 0 "[ . 1 . 2 . 3]" 3
111 1 32 LEU H 1 32 LEU HG 4.000 . 6.500 4.279 2.593 4.609 . 0 0 "[ . 1 . 2 . 3]" 3
112 1 33 LEU HA 1 33 LEU HG 4.000 . 6.500 2.627 2.193 3.477 . 0 0 "[ . 1 . 2 . 3]" 3
113 1 33 LEU H 1 33 LEU HB2 4.000 . 6.500 2.263 2.033 3.110 . 0 0 "[ . 1 . 2 . 3]" 3
114 1 33 LEU HA 1 33 LEU MD2 2.500 . 5.000 3.213 1.835 3.785 . 0 0 "[ . 1 . 2 . 3]" 3
115 1 33 LEU HB2 1 33 LEU MD2 2.800 . 5.300 2.640 2.089 3.198 . 0 0 "[ . 1 . 2 . 3]" 3
116 1 33 LEU H 1 33 LEU MD2 5.000 . 7.500 3.725 2.457 4.382 . 0 0 "[ . 1 . 2 . 3]" 3
117 1 33 LEU H 1 33 LEU MD1 5.000 . 7.500 2.714 1.937 3.906 . 0 0 "[ . 1 . 2 . 3]" 3
118 1 33 LEU H 1 33 LEU HG 4.000 . 6.500 3.485 1.687 4.435 0.113 29 0 "[ . 1 . 2 . 3]" 3
119 1 34 GLN HA 1 34 GLN HB3 2.800 . 4.800 2.772 2.498 3.020 . 0 0 "[ . 1 . 2 . 3]" 3
120 1 34 GLN HA 1 34 GLN HG3 4.000 . 6.500 2.601 2.040 3.768 . 0 0 "[ . 1 . 2 . 3]" 3
121 1 34 GLN HB3 1 34 GLN HE22 5.000 . 7.500 4.730 3.419 5.183 . 0 0 "[ . 1 . 2 . 3]" 3
122 1 34 GLN HE22 1 34 GLN HG3 4.000 . 6.500 3.724 3.453 4.092 . 0 0 "[ . 1 . 2 . 3]" 3
123 1 34 GLN HE22 1 34 GLN HG2 4.000 . 6.500 3.927 3.434 4.099 . 0 0 "[ . 1 . 2 . 3]" 3
124 1 34 GLN H 1 34 GLN HB3 4.000 . 6.000 3.398 2.728 3.634 . 0 0 "[ . 1 . 2 . 3]" 3
125 1 34 GLN H 1 34 GLN HB2 2.800 . 4.800 2.216 2.031 2.630 . 0 0 "[ . 1 . 2 . 3]" 3
126 1 34 GLN H 1 34 GLN HG3 4.000 . 6.500 3.840 3.005 4.450 . 0 0 "[ . 1 . 2 . 3]" 3
127 1 34 GLN H 1 34 GLN HG2 4.000 . 6.500 3.830 2.038 4.662 . 0 0 "[ . 1 . 2 . 3]" 3
128 1 35 THR HA 1 35 THR HB 2.800 . 5.300 2.873 2.360 3.026 . 0 0 "[ . 1 . 2 . 3]" 3
129 1 35 THR HB 1 35 THR HG1 2.800 . 5.300 2.435 2.080 2.835 . 0 0 "[ . 1 . 2 . 3]" 3
130 1 35 THR H 1 35 THR HB 4.000 . 6.500 2.941 2.294 3.671 . 0 0 "[ . 1 . 2 . 3]" 3
131 1 35 THR H 1 35 THR HG1 4.000 . 6.500 2.723 1.890 4.508 . 0 0 "[ . 1 . 2 . 3]" 3
132 1 36 LYS HA 1 36 LYS HD3 2.800 . 5.300 4.014 2.829 4.645 . 0 0 "[ . 1 . 2 . 3]" 3
133 1 36 LYS HA 1 36 LYS HD2 5.000 . 7.500 3.754 2.156 4.917 . 0 0 "[ . 1 . 2 . 3]" 3
134 1 36 LYS HD3 1 36 LYS HE2 2.800 . 5.300 2.564 2.220 3.017 . 0 0 "[ . 1 . 2 . 3]" 3
135 1 37 ASN HA 1 37 ASN HD22 5.000 . 7.500 5.037 4.502 5.242 . 0 0 "[ . 1 . 2 . 3]" 3
136 1 37 ASN H 1 37 ASN HB3 2.800 . 4.800 3.240 2.961 3.637 . 0 0 "[ . 1 . 2 . 3]" 3
137 1 37 ASN H 1 37 ASN HB2 2.800 . 4.800 3.800 3.067 4.058 . 0 0 "[ . 1 . 2 . 3]" 3
138 1 38 TYR HA 1 38 TYR HB2 2.800 . 4.800 3.005 2.848 3.029 . 0 0 "[ . 1 . 2 . 3]" 3
139 1 38 TYR HA 1 38 TYR HB3 2.800 . 5.300 2.515 2.316 2.841 . 0 0 "[ . 1 . 2 . 3]" 3
140 1 38 TYR H 1 38 TYR HB3 2.800 . 4.800 4.042 3.873 4.138 . 0 0 "[ . 1 . 2 . 3]" 3
141 1 39 ASP H 1 39 ASP HB3 2.800 . 4.800 3.130 2.439 3.774 . 0 0 "[ . 1 . 2 . 3]" 3
142 1 39 ASP H 1 39 ASP HB2 2.800 . 4.800 2.935 2.051 3.867 . 0 0 "[ . 1 . 2 . 3]" 3
143 1 40 ILE HA 1 40 ILE HG13 2.800 . 5.300 4.197 3.864 4.241 . 0 0 "[ . 1 . 2 . 3]" 3
144 1 40 ILE HA 1 40 ILE MG 2.800 . 5.300 2.310 1.994 2.498 . 0 0 "[ . 1 . 2 . 3]" 3
145 1 40 ILE HB 1 40 ILE MD 2.800 . 5.300 3.178 3.099 3.219 . 0 0 "[ . 1 . 2 . 3]" 3
146 1 40 ILE H 1 40 ILE HB 2.800 . 5.300 3.552 2.730 3.656 . 0 0 "[ . 1 . 2 . 3]" 3
147 1 40 ILE H 1 40 ILE MD 2.500 . 5.000 1.958 1.787 3.178 0.013 30 0 "[ . 1 . 2 . 3]" 3
148 1 40 ILE H 1 40 ILE HG13 2.800 . 5.300 3.613 3.352 3.850 . 0 0 "[ . 1 . 2 . 3]" 3
149 1 40 ILE H 1 40 ILE HG12 2.800 . 5.300 2.422 1.792 3.169 0.008 10 0 "[ . 1 . 2 . 3]" 3
150 1 42 ALA H 1 42 ALA MB 2.500 . 5.000 2.262 2.071 2.395 . 0 0 "[ . 1 . 2 . 3]" 3
151 1 43 ALA H 1 43 ALA MB 2.800 . 5.300 2.216 2.101 2.274 . 0 0 "[ . 1 . 2 . 3]" 3
152 1 44 LEU HA 1 44 LEU MD1 2.800 . 5.300 2.673 1.948 3.674 . 0 0 "[ . 1 . 2 . 3]" 3
153 1 44 LEU H 1 44 LEU HB3 4.000 . 6.000 3.487 2.694 3.634 . 0 0 "[ . 1 . 2 . 3]" 3
154 1 44 LEU H 1 44 LEU MD1 4.000 . 6.500 2.167 1.767 3.244 0.033 12 0 "[ . 1 . 2 . 3]" 3
155 1 44 LEU H 1 44 LEU MD2 4.000 . 6.500 3.851 1.908 4.331 . 0 0 "[ . 1 . 2 . 3]" 3
156 1 44 LEU H 1 44 LEU HG 4.000 . 6.500 3.791 3.147 4.133 . 0 0 "[ . 1 . 2 . 3]" 3
157 1 45 ASP HA 1 45 ASP HB2 2.800 . 4.800 2.451 2.331 2.784 . 0 0 "[ . 1 . 2 . 3]" 3
158 1 45 ASP H 1 45 ASP HB3 2.800 . 4.800 2.644 2.361 3.228 . 0 0 "[ . 1 . 2 . 3]" 3
159 1 45 ASP H 1 45 ASP HB2 2.800 . 4.800 2.498 2.076 2.864 . 0 0 "[ . 1 . 2 . 3]" 3
160 1 46 THR HB 1 46 THR HG1 2.800 . 5.300 2.212 2.076 2.650 . 0 0 "[ . 1 . 2 . 3]" 3
161 1 46 THR HA 1 46 THR HG1 2.800 . 5.300 3.681 3.381 4.025 . 0 0 "[ . 1 . 2 . 3]" 3
162 1 46 THR H 1 46 THR HB 2.800 . 5.300 3.655 3.475 3.691 . 0 0 "[ . 1 . 2 . 3]" 3
163 1 46 THR H 1 46 THR HG1 4.000 . 6.500 3.253 1.914 3.854 . 0 0 "[ . 1 . 2 . 3]" 3
164 1 47 ILE HB 1 47 ILE MD 2.800 . 5.300 2.401 2.006 3.197 . 0 0 "[ . 1 . 2 . 3]" 3
165 1 47 ILE H 1 47 ILE HG13 5.000 . 7.500 2.629 1.773 4.968 0.027 25 0 "[ . 1 . 2 . 3]" 3
166 1 47 ILE HG13 1 47 ILE MG 2.800 . 5.300 3.106 2.521 3.195 . 0 0 "[ . 1 . 2 . 3]" 3
167 1 47 ILE H 1 47 ILE MD 4.000 . 6.500 3.626 3.109 4.496 . 0 0 "[ . 1 . 2 . 3]" 3
168 1 47 ILE H 1 47 ILE HG12 4.000 . 6.500 2.571 1.783 4.560 0.017 28 0 "[ . 1 . 2 . 3]" 3
169 1 47 ILE H 1 47 ILE MG 4.000 . 6.500 2.799 1.842 3.722 . 0 0 "[ . 1 . 2 . 3]" 3
170 1 48 GLN HB3 1 48 GLN HE22 5.000 . 7.500 4.838 4.350 5.376 . 0 0 "[ . 1 . 2 . 3]" 3
171 1 48 GLN H 1 48 GLN HB2 4.000 . 6.000 3.138 2.840 3.923 . 0 0 "[ . 1 . 2 . 3]" 3
172 1 48 GLN H 1 48 GLN HG3 4.000 . 6.500 3.774 2.550 4.191 . 0 0 "[ . 1 . 2 . 3]" 3
173 1 49 TYR H 1 49 TYR HB3 4.000 . 6.000 3.739 3.549 4.158 . 0 0 "[ . 1 . 2 . 3]" 3
174 1 49 TYR H 1 49 TYR HB2 4.000 . 6.000 2.736 2.309 3.759 . 0 0 "[ . 1 . 2 . 3]" 3
175 1 50 SER HA 1 50 SER HB3 2.800 . 4.800 2.540 2.237 3.030 . 0 0 "[ . 1 . 2 . 3]" 3
176 1 50 SER H 1 50 SER HB3 2.800 . 4.800 3.154 2.246 3.942 . 0 0 "[ . 1 . 2 . 3]" 3
177 1 51 LYS HD3 1 51 LYS HG2 2.800 . 5.300 2.538 2.221 3.017 . 0 0 "[ . 1 . 2 . 3]" 3
178 1 51 LYS H 1 51 LYS HB3 2.800 . 4.800 3.546 2.960 3.966 . 0 0 "[ . 1 . 2 . 3]" 3
179 1 51 LYS H 1 51 LYS HB2 2.800 . 4.800 3.173 2.442 4.031 . 0 0 "[ . 1 . 2 . 3]" 3
180 1 51 LYS H 1 51 LYS HG2 4.000 . 6.500 4.544 2.738 5.315 . 0 0 "[ . 1 . 2 . 3]" 3
181 1 52 HIS H 1 52 HIS HB3 4.000 . 6.000 3.105 2.334 4.063 . 0 0 "[ . 1 . 2 . 3]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 122
_Distance_constraint_stats_list.Viol_count 468
_Distance_constraint_stats_list.Viol_total 870.748
_Distance_constraint_stats_list.Viol_max 0.267
_Distance_constraint_stats_list.Viol_rms 0.0272
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0620
_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 6 ALA 0.910 0.078 4 0 "[ . 1 . 2 . 3]"
1 7 ASP 0.349 0.105 1 0 "[ . 1 . 2 . 3]"
1 9 ARG 0.008 0.006 4 0 "[ . 1 . 2 . 3]"
1 10 LEU 3.153 0.120 3 0 "[ . 1 . 2 . 3]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 GLU 0.372 0.105 1 0 "[ . 1 . 2 . 3]"
1 13 SER 0.054 0.027 18 0 "[ . 1 . 2 . 3]"
1 14 LEU 0.910 0.078 4 0 "[ . 1 . 2 . 3]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 GLN 2.801 0.128 4 0 "[ . 1 . 2 . 3]"
1 17 MET 0.666 0.063 5 0 "[ . 1 . 2 . 3]"
1 18 LEU 0.102 0.028 12 0 "[ . 1 . 2 . 3]"
1 21 GLY 0.405 0.069 25 0 "[ . 1 . 2 . 3]"
1 22 PHE 0.759 0.105 16 0 "[ . 1 . 2 . 3]"
1 23 SER 2.036 0.107 23 0 "[ . 1 . 2 . 3]"
1 24 ASP 0.102 0.028 12 0 "[ . 1 . 2 . 3]"
1 25 GLU 5.573 0.217 6 0 "[ . 1 . 2 . 3]"
1 26 GLY 0.154 0.059 25 0 "[ . 1 . 2 . 3]"
1 27 GLY 1.472 0.106 2 0 "[ . 1 . 2 . 3]"
1 28 TRP 1.569 0.127 29 0 "[ . 1 . 2 . 3]"
1 29 LEU 5.043 0.267 9 0 "[ . 1 . 2 . 3]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 32 LEU 5.485 0.217 6 0 "[ . 1 . 2 . 3]"
1 33 LEU 2.899 0.142 17 0 "[ . 1 . 2 . 3]"
1 34 GLN 4.375 0.244 4 0 "[ . 1 . 2 . 3]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 38 TYR 1.760 0.125 17 0 "[ . 1 . 2 . 3]"
1 39 ASP 4.714 0.244 4 0 "[ . 1 . 2 . 3]"
1 40 ILE 1.066 0.142 17 0 "[ . 1 . 2 . 3]"
1 41 GLY 0.038 0.022 17 0 "[ . 1 . 2 . 3]"
1 42 ALA 0.071 0.071 20 0 "[ . 1 . 2 . 3]"
1 43 ALA 1.137 0.128 4 0 "[ . 1 . 2 . 3]"
1 44 LEU 0.513 0.079 9 0 "[ . 1 . 2 . 3]"
1 46 THR 2.942 0.106 2 0 "[ . 1 . 2 . 3]"
1 47 ILE 5.375 0.267 9 0 "[ . 1 . 2 . 3]"
1 48 GLN 1.097 0.090 20 0 "[ . 1 . 2 . 3]"
1 49 TYR 0.140 0.067 22 0 "[ . 1 . 2 . 3]"
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 6 ALA H 1 11 ILE MD 4.000 . 6.500 5.551 4.702 6.497 . 0 0 "[ . 1 . 2 . 3]" 4
2 1 9 ARG HE 1 34 GLN HE21 5.000 . 7.500 6.716 4.860 7.506 0.006 4 0 "[ . 1 . 2 . 3]" 4
3 1 9 ARG H 1 38 TYR HB2 5.000 . 7.000 5.657 4.466 6.551 . 0 0 "[ . 1 . 2 . 3]" 4
4 1 10 LEU MD2 1 33 LEU HA 4.000 . 6.500 6.545 6.308 6.620 0.120 3 0 "[ . 1 . 2 . 3]" 4
5 1 10 LEU MD1 1 34 GLN HE22 5.000 . 7.500 4.917 3.250 7.127 . 0 0 "[ . 1 . 2 . 3]" 4
6 1 7 ASP HB3 1 12 GLU H 5.000 . 7.000 6.651 5.716 7.105 0.105 1 0 "[ . 1 . 2 . 3]" 4
7 1 12 GLU H 1 33 LEU MD2 5.000 . 7.500 6.423 5.703 7.523 0.023 6 0 "[ . 1 . 2 . 3]" 4
8 1 13 SER HA 1 33 LEU MD1 6.000 . 8.500 5.112 4.052 6.226 . 0 0 "[ . 1 . 2 . 3]" 4
9 1 13 SER HB3 1 33 LEU MD1 5.000 . 7.500 3.973 1.893 5.231 . 0 0 "[ . 1 . 2 . 3]" 4
10 1 13 SER HB2 1 33 LEU MD2 5.000 . 7.500 2.675 1.773 4.359 0.027 18 0 "[ . 1 . 2 . 3]" 4
11 1 13 SER H 1 33 LEU MD1 5.000 . 7.500 6.060 4.461 7.401 . 0 0 "[ . 1 . 2 . 3]" 4
12 1 13 SER H 1 33 LEU MD2 5.000 . 7.500 4.721 4.045 5.952 . 0 0 "[ . 1 . 2 . 3]" 4
13 1 13 SER HA 1 40 ILE MD 4.000 . 6.500 2.028 1.781 2.529 0.019 17 0 "[ . 1 . 2 . 3]" 4
14 1 13 SER HB3 1 40 ILE MD 5.000 . 7.500 2.950 1.887 4.278 . 0 0 "[ . 1 . 2 . 3]" 4
15 1 13 SER H 1 40 ILE MD 4.000 . 6.500 3.992 2.766 4.782 . 0 0 "[ . 1 . 2 . 3]" 4
16 1 6 ALA MB 1 14 LEU H 5.000 . 7.500 7.451 6.933 7.578 0.078 4 0 "[ . 1 . 2 . 3]" 4
17 1 14 LEU H 1 29 LEU MD1 5.000 . 7.500 5.200 3.901 6.229 . 0 0 "[ . 1 . 2 . 3]" 4
18 1 14 LEU H 1 33 LEU MD2 5.000 . 7.500 3.976 3.266 5.095 . 0 0 "[ . 1 . 2 . 3]" 4
19 1 14 LEU H 1 40 ILE MD 4.000 . 6.500 4.905 3.931 5.596 . 0 0 "[ . 1 . 2 . 3]" 4
20 1 10 LEU MD2 1 15 SER H 5.000 . 7.500 5.083 4.562 5.930 . 0 0 "[ . 1 . 2 . 3]" 4
21 1 16 GLN HE22 1 22 PHE HA 5.000 . 7.500 7.000 6.091 7.605 0.105 16 0 "[ . 1 . 2 . 3]" 4
22 1 16 GLN H 1 29 LEU MD1 5.000 . 7.500 6.903 5.819 7.577 0.077 30 0 "[ . 1 . 2 . 3]" 4
23 1 16 GLN H 1 40 ILE MD 2.800 . 5.300 4.832 3.856 5.352 0.052 11 0 "[ . 1 . 2 . 3]" 4
24 1 16 GLN H 1 43 ALA MB 5.000 . 7.500 7.443 6.763 7.628 0.128 4 0 "[ . 1 . 2 . 3]" 4
25 1 16 GLN H 1 44 LEU MD1 5.000 . 7.500 7.119 6.197 7.579 0.079 9 0 "[ . 1 . 2 . 3]" 4
26 1 17 MET H 1 29 LEU MD1 5.000 . 7.500 5.167 4.012 5.744 . 0 0 "[ . 1 . 2 . 3]" 4
27 1 17 MET H 1 29 LEU MD2 4.000 . 6.500 6.379 4.964 6.563 0.063 5 0 "[ . 1 . 2 . 3]" 4
28 1 17 MET H 1 47 ILE MG 5.000 . 7.500 7.061 6.317 7.556 0.056 19 0 "[ . 1 . 2 . 3]" 4
29 1 18 LEU H 1 29 LEU MD1 4.000 . 6.500 5.681 4.458 6.346 . 0 0 "[ . 1 . 2 . 3]" 4
30 1 21 GLY H 1 48 GLN HE22 5.000 . 7.500 7.357 6.556 7.569 0.069 25 0 "[ . 1 . 2 . 3]" 4
31 1 22 PHE HB3 1 29 LEU MD1 5.000 . 7.500 6.196 4.824 7.471 . 0 0 "[ . 1 . 2 . 3]" 4
32 1 22 PHE HB2 1 29 LEU MD1 5.000 . 7.500 6.174 5.013 6.713 . 0 0 "[ . 1 . 2 . 3]" 4
33 1 22 PHE H 1 29 LEU MD1 5.000 . 7.500 7.306 6.164 7.562 0.062 23 0 "[ . 1 . 2 . 3]" 4
34 1 16 GLN HE22 1 23 SER H 5.000 . 7.500 7.498 7.224 7.607 0.107 23 0 "[ . 1 . 2 . 3]" 4
35 1 23 SER H 1 28 TRP HE1 5.000 . 7.500 6.747 4.980 7.421 . 0 0 "[ . 1 . 2 . 3]" 4
36 1 23 SER H 1 28 TRP HH2 5.000 . 7.500 5.787 4.311 7.483 . 0 0 "[ . 1 . 2 . 3]" 4
37 1 23 SER H 1 29 LEU MD1 4.000 . 6.500 6.093 4.255 6.586 0.086 9 0 "[ . 1 . 2 . 3]" 4
38 1 23 SER H 1 29 LEU MD2 5.000 . 7.500 6.298 5.186 7.182 . 0 0 "[ . 1 . 2 . 3]" 4
39 1 23 SER H 1 46 THR HG1 5.000 . 7.500 7.492 6.997 7.580 0.080 27 0 "[ . 1 . 2 . 3]" 4
40 1 23 SER H 1 47 ILE MG 5.000 . 7.500 2.726 1.774 3.839 0.026 17 0 "[ . 1 . 2 . 3]" 4
41 1 23 SER H 1 48 GLN HG3 5.000 . 7.500 6.235 5.311 7.317 . 0 0 "[ . 1 . 2 . 3]" 4
42 1 18 LEU MD1 1 24 ASP H 4.000 . 6.500 6.244 5.245 6.528 0.028 12 0 "[ . 1 . 2 . 3]" 4
43 1 24 ASP HA 1 29 LEU HB3 5.000 . 7.000 3.597 2.534 4.361 . 0 0 "[ . 1 . 2 . 3]" 4
44 1 24 ASP HB3 1 29 LEU HB2 6.000 . 8.500 2.785 1.821 4.348 . 0 0 "[ . 1 . 2 . 3]" 4
45 1 24 ASP H 1 29 LEU MD1 5.000 . 7.500 5.072 2.617 5.901 . 0 0 "[ . 1 . 2 . 3]" 4
46 1 25 GLU H 1 32 LEU MD1 5.000 . 7.500 7.598 7.425 7.717 0.217 6 0 "[ . 1 . 2 . 3]" 4
47 1 25 GLU H 1 32 LEU MD2 5.000 . 7.500 6.928 5.084 7.672 0.172 23 0 "[ . 1 . 2 . 3]" 4
48 1 25 GLU H 1 46 THR HG1 4.000 . 6.500 4.460 4.067 4.922 . 0 0 "[ . 1 . 2 . 3]" 4
49 1 25 GLU H 1 47 ILE MD 5.000 . 7.500 5.428 2.600 6.548 . 0 0 "[ . 1 . 2 . 3]" 4
50 1 25 GLU H 1 48 GLN HE22 4.000 . 6.500 6.377 5.562 6.589 0.089 4 0 "[ . 1 . 2 . 3]" 4
51 1 25 GLU H 1 48 GLN HG3 5.000 . 7.500 7.183 5.943 7.590 0.090 20 0 "[ . 1 . 2 . 3]" 4
52 1 26 GLY H 1 46 THR HG1 5.000 . 7.500 6.711 5.627 7.559 0.059 25 0 "[ . 1 . 2 . 3]" 4
53 1 27 GLY H 1 46 THR HG1 5.000 . 7.500 7.512 7.020 7.606 0.106 2 0 "[ . 1 . 2 . 3]" 4
54 1 22 PHE HB3 1 28 TRP HH2 6.000 . 8.500 5.412 3.834 7.878 . 0 0 "[ . 1 . 2 . 3]" 4
55 1 22 PHE HB2 1 28 TRP HH2 6.000 . 8.500 6.212 5.179 7.428 . 0 0 "[ . 1 . 2 . 3]" 4
56 1 22 PHE HA 1 28 TRP HZ2 6.000 . 8.500 6.985 5.254 8.287 . 0 0 "[ . 1 . 2 . 3]" 4
57 1 22 PHE HB3 1 28 TRP HZ2 5.000 . 7.500 5.444 3.503 7.204 . 0 0 "[ . 1 . 2 . 3]" 4
58 1 22 PHE HB2 1 28 TRP HZ2 6.000 . 8.500 6.699 4.671 7.601 . 0 0 "[ . 1 . 2 . 3]" 4
59 1 28 TRP H 1 33 LEU MD1 5.000 . 7.500 7.102 6.267 7.627 0.127 29 0 "[ . 1 . 2 . 3]" 4
60 1 28 TRP HE1 1 43 ALA MB 5.000 . 7.500 6.514 5.469 7.521 0.021 10 0 "[ . 1 . 2 . 3]" 4
61 1 28 TRP HE1 1 46 THR HG1 2.800 . 5.300 3.399 2.177 4.073 . 0 0 "[ . 1 . 2 . 3]" 4
62 1 28 TRP HH2 1 46 THR HG1 6.000 . 8.500 3.349 2.705 4.433 . 0 0 "[ . 1 . 2 . 3]" 4
63 1 28 TRP H 1 46 THR HG1 5.000 . 7.500 6.209 5.524 6.677 . 0 0 "[ . 1 . 2 . 3]" 4
64 1 28 TRP HZ2 1 46 THR HG1 4.000 . 6.500 2.617 2.093 3.673 . 0 0 "[ . 1 . 2 . 3]" 4
65 1 28 TRP HZ2 1 47 ILE MG 6.000 . 8.500 1.797 1.712 2.303 0.088 9 0 "[ . 1 . 2 . 3]" 4
66 1 24 ASP HB3 1 29 LEU H 5.000 . 7.000 2.875 1.814 5.025 . 0 0 "[ . 1 . 2 . 3]" 4
67 1 24 ASP HB3 1 30 THR H 5.000 . 7.000 4.028 3.378 5.546 . 0 0 "[ . 1 . 2 . 3]" 4
68 1 32 LEU MD1 1 43 ALA HA 5.000 . 7.500 2.588 1.799 3.846 0.001 25 0 "[ . 1 . 2 . 3]" 4
69 1 33 LEU MD2 1 38 TYR HB2 5.000 . 7.500 4.272 3.217 5.572 . 0 0 "[ . 1 . 2 . 3]" 4
70 1 33 LEU MD2 1 39 ASP HB2 4.000 . 6.500 5.632 3.477 6.569 0.069 18 0 "[ . 1 . 2 . 3]" 4
71 1 10 LEU MD1 1 38 TYR H 5.000 . 7.500 7.549 7.483 7.597 0.097 5 0 "[ . 1 . 2 . 3]" 4
72 1 10 LEU MD2 1 38 TYR H 5.000 . 7.500 6.073 5.418 7.442 . 0 0 "[ . 1 . 2 . 3]" 4
73 1 13 SER HB3 1 38 TYR H 5.000 . 7.000 6.239 5.426 6.933 . 0 0 "[ . 1 . 2 . 3]" 4
74 1 32 LEU MD2 1 38 TYR H 5.000 . 7.500 6.974 6.226 7.625 0.125 17 0 "[ . 1 . 2 . 3]" 4
75 1 33 LEU MD2 1 38 TYR HA 4.000 . 6.500 2.707 1.812 3.428 . 0 0 "[ . 1 . 2 . 3]" 4
76 1 33 LEU HB2 1 38 TYR H 5.000 . 7.000 4.766 3.956 5.275 . 0 0 "[ . 1 . 2 . 3]" 4
77 1 33 LEU MD1 1 38 TYR H 5.000 . 7.500 5.078 4.267 5.750 . 0 0 "[ . 1 . 2 . 3]" 4
78 1 33 LEU MD2 1 38 TYR H 4.000 . 6.500 4.502 3.662 5.275 . 0 0 "[ . 1 . 2 . 3]" 4
79 1 28 TRP HZ3 1 39 ASP H 5.000 . 7.500 6.773 5.459 7.539 0.039 17 0 "[ . 1 . 2 . 3]" 4
80 1 33 LEU MD2 1 39 ASP H 5.000 . 7.500 3.663 2.280 4.634 . 0 0 "[ . 1 . 2 . 3]" 4
81 1 34 GLN HB2 1 39 ASP H 5.000 . 7.000 7.145 7.051 7.244 0.244 4 0 "[ . 1 . 2 . 3]" 4
82 1 34 GLN HE21 1 39 ASP H 5.000 . 7.500 6.764 5.742 7.509 0.009 14 0 "[ . 1 . 2 . 3]" 4
83 1 29 LEU MD1 1 40 ILE H 5.000 . 7.500 6.725 6.011 7.602 0.102 2 0 "[ . 1 . 2 . 3]" 4
84 1 33 LEU MD2 1 40 ILE HA 4.000 . 6.500 3.974 2.356 5.031 . 0 0 "[ . 1 . 2 . 3]" 4
85 1 33 LEU MD1 1 40 ILE MD 4.000 . 6.500 4.698 2.958 6.238 . 0 0 "[ . 1 . 2 . 3]" 4
86 1 33 LEU HB3 1 40 ILE H 5.000 . 7.000 6.866 6.077 7.142 0.142 17 0 "[ . 1 . 2 . 3]" 4
87 1 33 LEU MD1 1 40 ILE H 5.000 . 7.500 4.780 3.429 6.702 . 0 0 "[ . 1 . 2 . 3]" 4
88 1 33 LEU MD2 1 40 ILE H 4.000 . 6.500 4.588 3.517 5.491 . 0 0 "[ . 1 . 2 . 3]" 4
89 1 33 LEU HG 1 40 ILE H 5.000 . 7.500 5.298 4.247 7.600 0.100 29 0 "[ . 1 . 2 . 3]" 4
90 1 32 LEU MD2 1 41 GLY H 5.000 . 7.500 7.112 5.608 7.522 0.022 17 0 "[ . 1 . 2 . 3]" 4
91 1 33 LEU MD2 1 41 GLY H 5.000 . 7.500 6.062 4.482 7.016 . 0 0 "[ . 1 . 2 . 3]" 4
92 1 32 LEU MD1 1 42 ALA H 5.000 . 7.500 3.806 3.147 4.882 . 0 0 "[ . 1 . 2 . 3]" 4
93 1 32 LEU MD2 1 42 ALA H 5.000 . 7.500 5.097 4.292 5.843 . 0 0 "[ . 1 . 2 . 3]" 4
94 1 33 LEU MD2 1 42 ALA H 5.000 . 7.500 6.360 4.176 7.571 0.071 20 0 "[ . 1 . 2 . 3]" 4
95 1 36 LYS HB3 1 42 ALA MB 4.000 . 6.500 3.888 2.841 4.840 . 0 0 "[ . 1 . 2 . 3]" 4
96 1 32 LEU MD1 1 43 ALA H 4.000 . 6.500 2.863 2.130 4.314 . 0 0 "[ . 1 . 2 . 3]" 4
97 1 32 LEU MD2 1 43 ALA H 4.000 . 6.500 4.286 3.503 5.104 . 0 0 "[ . 1 . 2 . 3]" 4
98 1 33 LEU MD2 1 43 ALA MB 2.800 . 5.300 3.380 1.805 4.643 . 0 0 "[ . 1 . 2 . 3]" 4
99 1 36 LYS HE3 1 43 ALA H 5.000 . 7.500 6.361 3.986 7.276 . 0 0 "[ . 1 . 2 . 3]" 4
100 1 22 PHE HZ 1 44 LEU MD1 5.000 . 7.500 5.512 2.422 7.215 . 0 0 "[ . 1 . 2 . 3]" 4
101 1 39 ASP HB2 1 44 LEU MD1 5.000 . 7.500 7.340 6.680 7.547 0.047 2 0 "[ . 1 . 2 . 3]" 4
102 1 44 LEU HA 1 49 TYR HA 5.000 . 7.500 6.418 5.214 7.396 . 0 0 "[ . 1 . 2 . 3]" 4
103 1 44 LEU MD1 1 49 TYR HB3 4.000 . 6.500 5.951 4.141 6.567 0.067 22 0 "[ . 1 . 2 . 3]" 4
104 1 44 LEU MD1 1 49 TYR HB2 4.000 . 6.500 4.989 3.945 5.540 . 0 0 "[ . 1 . 2 . 3]" 4
105 1 28 TRP HD1 1 46 THR HG1 5.000 . 7.500 4.804 3.775 5.645 . 0 0 "[ . 1 . 2 . 3]" 4
106 1 32 LEU MD1 1 46 THR HG1 2.800 . 5.300 4.906 4.098 5.372 0.072 15 0 "[ . 1 . 2 . 3]" 4
107 1 32 LEU MD1 1 46 THR H 5.000 . 7.500 5.221 4.512 6.014 . 0 0 "[ . 1 . 2 . 3]" 4
108 1 32 LEU MD2 1 46 THR H 5.000 . 7.500 4.702 3.586 5.858 . 0 0 "[ . 1 . 2 . 3]" 4
109 1 22 PHE HZ 1 47 ILE MD 5.000 . 7.500 4.757 3.173 6.914 . 0 0 "[ . 1 . 2 . 3]" 4
110 1 28 TRP HH2 1 47 ILE MD 5.000 . 7.500 3.639 2.225 5.287 . 0 0 "[ . 1 . 2 . 3]" 4
111 1 28 TRP HH2 1 47 ILE MG 4.000 . 6.500 2.304 1.719 3.573 0.081 8 0 "[ . 1 . 2 . 3]" 4
112 1 28 TRP HZ3 1 47 ILE MG 4.000 . 6.500 4.235 3.632 5.140 . 0 0 "[ . 1 . 2 . 3]" 4
113 1 28 TRP HZ2 1 47 ILE H 5.000 . 7.500 3.318 2.824 4.222 . 0 0 "[ . 1 . 2 . 3]" 4
114 1 29 LEU HB3 1 47 ILE MG 2.800 . 5.300 5.430 5.350 5.567 0.267 9 0 "[ . 1 . 2 . 3]" 4
115 1 32 LEU MD1 1 47 ILE H 5.000 . 7.500 6.146 5.139 6.952 . 0 0 "[ . 1 . 2 . 3]" 4
116 1 32 LEU MD2 1 47 ILE H 5.000 . 7.500 5.763 4.153 7.152 . 0 0 "[ . 1 . 2 . 3]" 4
117 1 21 GLY HA3 1 48 GLN HE22 5.000 . 7.500 6.514 5.832 7.444 . 0 0 "[ . 1 . 2 . 3]" 4
118 1 21 GLY HA2 1 48 GLN HE22 5.000 . 7.500 6.696 5.780 7.409 . 0 0 "[ . 1 . 2 . 3]" 4
119 1 22 PHE HA 1 48 GLN HE22 5.000 . 7.500 2.818 1.966 4.145 . 0 0 "[ . 1 . 2 . 3]" 4
120 1 22 PHE HZ 1 48 GLN H 5.000 . 7.500 6.769 5.051 7.535 0.035 3 0 "[ . 1 . 2 . 3]" 4
121 1 44 LEU HB2 1 49 TYR H 5.000 . 7.000 6.007 4.447 6.780 . 0 0 "[ . 1 . 2 . 3]" 4
122 1 44 LEU MD1 1 49 TYR H 5.000 . 7.500 6.267 4.551 7.161 . 0 0 "[ . 1 . 2 . 3]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 73
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 44.449
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0070
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0353
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 ASP 0.323 0.094 9 0 "[ . 1 . 2 . 3]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 LEU 0.002 0.002 9 0 "[ . 1 . 2 . 3]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 GLU 0.225 0.080 27 0 "[ . 1 . 2 . 3]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 MET 0.126 0.039 30 0 "[ . 1 . 2 . 3]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 22 PHE 0.244 0.062 29 0 "[ . 1 . 2 . 3]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 29 LEU 0.021 0.016 2 0 "[ . 1 . 2 . 3]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 38 TYR 0.549 0.094 9 0 "[ . 1 . 2 . 3]"
1 39 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 47 ILE 0.744 0.200 9 0 "[ . 1 . 2 . 3]"
1 48 GLN 0.063 0.029 9 0 "[ . 1 . 2 . 3]"
1 49 TYR 0.667 0.200 9 0 "[ . 1 . 2 . 3]"
1 50 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 ASP H 1 38 TYR QE 5.000 . 7.500 7.266 6.311 7.594 0.094 9 0 "[ . 1 . 2 . 3]" 5
2 1 9 ARG HE 1 38 TYR QD 5.000 . 7.500 3.564 1.988 5.960 . 0 0 "[ . 1 . 2 . 3]" 5
3 1 9 ARG H 1 38 TYR QD 5.000 . 7.500 5.350 4.522 6.285 . 0 0 "[ . 1 . 2 . 3]" 5
4 1 10 LEU HA 1 38 TYR QD 4.000 . 6.500 4.113 3.045 4.971 . 0 0 "[ . 1 . 2 . 3]" 5
5 1 10 LEU MD1 1 38 TYR QE 5.000 . 7.500 3.312 1.854 4.293 . 0 0 "[ . 1 . 2 . 3]" 5
6 1 10 LEU MD2 1 38 TYR QE 2.800 . 5.300 2.346 1.798 3.357 0.002 9 0 "[ . 1 . 2 . 3]" 5
7 1 10 LEU H 1 38 TYR QD 4.000 . 6.500 4.582 3.740 5.382 . 0 0 "[ . 1 . 2 . 3]" 5
8 1 11 ILE H 1 38 TYR QD 5.000 . 7.500 6.348 5.339 7.042 . 0 0 "[ . 1 . 2 . 3]" 5
9 1 14 LEU H 1 38 TYR QD 5.000 . 7.500 5.045 3.399 6.288 . 0 0 "[ . 1 . 2 . 3]" 5
10 1 17 MET H 1 17 MET ME 5.000 . 7.500 4.541 3.065 5.854 . 0 0 "[ . 1 . 2 . 3]" 5
11 1 17 MET ME 1 22 PHE QD 4.000 . 6.500 4.553 2.331 5.304 . 0 0 "[ . 1 . 2 . 3]" 5
12 1 17 MET H 1 22 PHE QD 5.000 . 7.500 6.027 4.417 7.522 0.022 6 0 "[ . 1 . 2 . 3]" 5
13 1 17 MET ME 1 29 LEU MD1 2.500 . 5.000 2.737 1.784 4.985 0.016 2 0 "[ . 1 . 2 . 3]" 5
14 1 17 MET ME 1 18 LEU H 5.000 . 7.500 4.939 3.075 6.014 . 0 0 "[ . 1 . 2 . 3]" 5
15 1 18 LEU H 1 22 PHE QD 5.000 . 7.500 6.213 5.264 7.298 . 0 0 "[ . 1 . 2 . 3]" 5
16 1 20 MET H 1 20 MET ME 5.000 . 7.500 5.235 3.419 5.953 . 0 0 "[ . 1 . 2 . 3]" 5
17 1 20 MET H 1 22 PHE QD 5.000 . 7.500 4.956 4.031 5.961 . 0 0 "[ . 1 . 2 . 3]" 5
18 1 20 MET ME 1 21 GLY H 5.000 . 7.500 5.669 4.451 6.412 . 0 0 "[ . 1 . 2 . 3]" 5
19 1 21 GLY H 1 22 PHE QD 5.000 . 7.500 4.500 3.049 5.336 . 0 0 "[ . 1 . 2 . 3]" 5
20 1 17 MET HB3 1 22 PHE QD 6.000 . 8.500 5.599 3.553 7.424 . 0 0 "[ . 1 . 2 . 3]" 5
21 1 17 MET HB2 1 22 PHE QD 6.000 . 8.500 5.550 3.643 7.434 . 0 0 "[ . 1 . 2 . 3]" 5
22 1 17 MET ME 1 22 PHE HZ 6.000 . 8.500 7.778 5.972 8.539 0.039 30 0 "[ . 1 . 2 . 3]" 5
23 1 22 PHE H 1 22 PHE QD 2.800 . 5.300 3.491 2.270 3.998 . 0 0 "[ . 1 . 2 . 3]" 5
24 1 22 PHE QD 1 47 ILE HA 6.000 . 8.500 5.578 4.485 6.570 . 0 0 "[ . 1 . 2 . 3]" 5
25 1 22 PHE QE 1 47 ILE HA 5.000 . 7.500 6.729 5.477 7.562 0.062 29 0 "[ . 1 . 2 . 3]" 5
26 1 22 PHE QD 1 23 SER H 2.800 . 5.300 3.734 3.139 4.440 . 0 0 "[ . 1 . 2 . 3]" 5
27 1 22 PHE QE 1 23 SER H 5.000 . 7.500 5.890 5.307 6.299 . 0 0 "[ . 1 . 2 . 3]" 5
28 1 33 LEU HB3 1 38 TYR QD 5.000 . 7.500 2.884 1.894 3.599 . 0 0 "[ . 1 . 2 . 3]" 5
29 1 34 GLN H 1 38 TYR QE 5.000 . 7.500 4.585 3.344 5.318 . 0 0 "[ . 1 . 2 . 3]" 5
30 1 37 ASN HA 1 38 TYR QE 5.000 . 7.500 4.587 3.512 6.792 . 0 0 "[ . 1 . 2 . 3]" 5
31 1 37 ASN H 1 38 TYR QD 5.000 . 7.500 4.753 3.971 5.720 . 0 0 "[ . 1 . 2 . 3]" 5
32 1 10 LEU HB2 1 38 TYR QD 6.000 . 8.500 5.632 4.537 6.363 . 0 0 "[ . 1 . 2 . 3]" 5
33 1 10 LEU MD1 1 38 TYR QD 5.000 . 7.500 3.791 3.235 4.561 . 0 0 "[ . 1 . 2 . 3]" 5
34 1 10 LEU HA 1 38 TYR QE 5.000 . 7.500 5.256 3.589 6.414 . 0 0 "[ . 1 . 2 . 3]" 5
35 1 10 LEU HB3 1 38 TYR QE 5.000 . 7.500 5.872 4.374 6.946 . 0 0 "[ . 1 . 2 . 3]" 5
36 1 10 LEU HB2 1 38 TYR QE 4.000 . 6.500 5.707 4.327 6.495 . 0 0 "[ . 1 . 2 . 3]" 5
37 1 10 LEU H 1 38 TYR QE 5.000 . 7.500 5.210 4.175 5.994 . 0 0 "[ . 1 . 2 . 3]" 5
38 1 12 GLU H 1 38 TYR QD 6.000 . 8.500 6.518 5.593 7.242 . 0 0 "[ . 1 . 2 . 3]" 5
39 1 12 GLU H 1 38 TYR QE 6.000 . 8.500 7.919 6.905 8.580 0.080 27 0 "[ . 1 . 2 . 3]" 5
40 1 33 LEU HB2 1 38 TYR QD 6.000 . 8.500 4.099 3.153 4.948 . 0 0 "[ . 1 . 2 . 3]" 5
41 1 33 LEU MD2 1 38 TYR QD 6.000 . 8.500 2.976 1.818 4.943 . 0 0 "[ . 1 . 2 . 3]" 5
42 1 33 LEU HB2 1 38 TYR QE 6.000 . 8.500 4.941 3.516 6.284 . 0 0 "[ . 1 . 2 . 3]" 5
43 1 33 LEU MD1 1 38 TYR QE 6.000 . 8.500 5.342 2.367 6.868 . 0 0 "[ . 1 . 2 . 3]" 5
44 1 34 GLN HA 1 38 TYR QE 5.000 . 7.500 3.367 1.854 4.268 . 0 0 "[ . 1 . 2 . 3]" 5
45 1 34 GLN HE21 1 38 TYR QE 5.000 . 7.500 2.676 1.908 3.441 . 0 0 "[ . 1 . 2 . 3]" 5
46 1 34 GLN HG3 1 38 TYR QE 5.000 . 7.500 3.798 2.149 5.565 . 0 0 "[ . 1 . 2 . 3]" 5
47 1 34 GLN HG2 1 38 TYR QE 5.000 . 7.500 4.481 1.813 5.719 . 0 0 "[ . 1 . 2 . 3]" 5
48 1 38 TYR H 1 38 TYR QD 2.800 . 5.300 2.982 1.869 3.836 . 0 0 "[ . 1 . 2 . 3]" 5
49 1 38 TYR HA 1 38 TYR QD 4.000 . 6.500 2.857 1.817 3.258 . 0 0 "[ . 1 . 2 . 3]" 5
50 1 38 TYR H 1 38 TYR QE 6.000 . 8.500 4.601 3.842 5.323 . 0 0 "[ . 1 . 2 . 3]" 5
51 1 38 TYR QD 1 39 ASP H 5.000 . 7.500 4.777 4.134 5.012 . 0 0 "[ . 1 . 2 . 3]" 5
52 1 44 LEU MD1 1 49 TYR QD 4.000 . 6.500 4.529 3.562 5.747 . 0 0 "[ . 1 . 2 . 3]" 5
53 1 22 PHE QE 1 47 ILE MD 4.000 . 6.500 3.635 2.748 5.160 . 0 0 "[ . 1 . 2 . 3]" 5
54 1 22 PHE QE 1 47 ILE H 5.000 . 7.500 6.651 5.343 7.553 0.053 23 0 "[ . 1 . 2 . 3]" 5
55 1 47 ILE H 1 49 TYR QE 5.000 . 7.500 7.335 6.471 7.700 0.200 9 0 "[ . 1 . 2 . 3]" 5
56 1 22 PHE QE 1 48 GLN HE22 5.000 . 7.500 4.225 3.158 5.848 . 0 0 "[ . 1 . 2 . 3]" 5
57 1 22 PHE QD 1 48 GLN H 5.000 . 7.500 5.278 3.191 6.558 . 0 0 "[ . 1 . 2 . 3]" 5
58 1 48 GLN HE22 1 49 TYR QE 5.000 . 7.500 6.633 5.386 7.529 0.029 9 0 "[ . 1 . 2 . 3]" 5
59 1 48 GLN H 1 49 TYR QD 4.000 . 6.500 4.037 3.132 6.119 . 0 0 "[ . 1 . 2 . 3]" 5
60 1 22 PHE HZ 1 49 TYR QD 6.000 . 8.500 4.088 1.863 5.478 . 0 0 "[ . 1 . 2 . 3]" 5
61 1 22 PHE HZ 1 49 TYR QE 5.000 . 7.500 2.717 1.853 4.527 . 0 0 "[ . 1 . 2 . 3]" 5
62 1 44 LEU HB3 1 49 TYR QD 6.000 . 8.500 3.118 1.867 4.849 . 0 0 "[ . 1 . 2 . 3]" 5
63 1 44 LEU MD2 1 49 TYR QD 5.000 . 7.500 3.272 2.169 4.790 . 0 0 "[ . 1 . 2 . 3]" 5
64 1 44 LEU MD1 1 49 TYR QE 6.000 . 8.500 5.121 3.700 6.569 . 0 0 "[ . 1 . 2 . 3]" 5
65 1 44 LEU MD2 1 49 TYR QE 5.000 . 7.500 3.611 2.458 6.258 . 0 0 "[ . 1 . 2 . 3]" 5
66 1 48 GLN HB3 1 49 TYR QD 6.000 . 8.500 4.099 2.497 5.639 . 0 0 "[ . 1 . 2 . 3]" 5
67 1 48 GLN HB3 1 49 TYR QE 5.000 . 7.500 4.555 2.836 6.357 . 0 0 "[ . 1 . 2 . 3]" 5
68 1 49 TYR H 1 49 TYR QE 5.000 . 7.500 5.159 3.874 6.223 . 0 0 "[ . 1 . 2 . 3]" 5
69 1 49 TYR HA 1 49 TYR QD 4.000 . 6.500 2.710 2.062 3.202 . 0 0 "[ . 1 . 2 . 3]" 5
70 1 49 TYR QD 1 50 SER H 4.000 . 6.500 4.460 2.249 5.053 . 0 0 "[ . 1 . 2 . 3]" 5
71 1 49 TYR QE 1 50 SER H 5.000 . 7.500 6.372 4.517 6.861 . 0 0 "[ . 1 . 2 . 3]" 5
72 1 49 TYR QD 1 51 LYS H 5.000 . 7.500 4.535 2.641 5.230 . 0 0 "[ . 1 . 2 . 3]" 5
73 1 49 TYR QE 1 51 LYS H 5.000 . 7.500 6.607 4.605 7.297 . 0 0 "[ . 1 . 2 . 3]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 153
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 22.096
_Distance_constraint_stats_list.Viol_max 0.160
_Distance_constraint_stats_list.Viol_rms 0.0038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0368
_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 5 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 11 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 LEU 0.040 0.025 11 0 "[ . 1 . 2 . 3]"
1 15 SER 0.044 0.025 11 0 "[ . 1 . 2 . 3]"
1 16 GLN 0.004 0.004 26 0 "[ . 1 . 2 . 3]"
1 17 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 19 SER 0.036 0.029 5 0 "[ . 1 . 2 . 3]"
1 20 MET 0.036 0.029 5 0 "[ . 1 . 2 . 3]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 23 SER 0.007 0.007 6 0 "[ . 1 . 2 . 3]"
1 24 ASP 0.228 0.053 27 0 "[ . 1 . 2 . 3]"
1 25 GLU 0.221 0.053 27 0 "[ . 1 . 2 . 3]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 28 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 31 ARG 0.197 0.160 29 0 "[ . 1 . 2 . 3]"
1 32 LEU 0.357 0.160 29 0 "[ . 1 . 2 . 3]"
1 33 LEU 0.160 0.160 29 0 "[ . 1 . 2 . 3]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 36 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 37 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 38 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 39 ASP 0.030 0.017 22 0 "[ . 1 . 2 . 3]"
1 40 ILE 0.030 0.017 22 0 "[ . 1 . 2 . 3]"
1 41 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 46 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 47 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 48 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 49 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 50 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 51 LYS 0.040 0.018 9 0 "[ . 1 . 2 . 3]"
1 52 HIS 0.040 0.018 9 0 "[ . 1 . 2 . 3]"
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 5 GLU H 1 6 ALA MB 5.000 . 7.500 4.333 3.690 5.100 . 0 0 "[ . 1 . 2 . 3]" 6
2 1 6 ALA HA 1 7 ASP HB3 5.000 . 7.000 5.647 4.667 6.241 . 0 0 "[ . 1 . 2 . 3]" 6
3 1 6 ALA H 1 7 ASP HB3 5.000 . 7.000 5.047 3.380 5.833 . 0 0 "[ . 1 . 2 . 3]" 6
4 1 7 ASP H 1 8 PRO HD3 4.000 . 6.500 5.072 4.801 5.266 . 0 0 "[ . 1 . 2 . 3]" 6
5 1 8 PRO HD3 1 9 ARG H 5.000 . 7.500 4.419 4.134 4.592 . 0 0 "[ . 1 . 2 . 3]" 6
6 1 10 LEU H 1 11 ILE HB 5.000 . 7.500 4.656 4.096 6.109 . 0 0 "[ . 1 . 2 . 3]" 6
7 1 10 LEU H 1 11 ILE MD 5.000 . 7.500 6.049 4.454 6.867 . 0 0 "[ . 1 . 2 . 3]" 6
8 1 10 LEU H 1 11 ILE MG 5.000 . 7.500 4.142 3.557 5.790 . 0 0 "[ . 1 . 2 . 3]" 6
9 1 12 GLU H 1 13 SER HB3 5.000 . 7.000 5.523 4.467 6.155 . 0 0 "[ . 1 . 2 . 3]" 6
10 1 13 SER H 1 14 LEU HB2 5.000 . 7.000 4.953 4.404 5.436 . 0 0 "[ . 1 . 2 . 3]" 6
11 1 14 LEU H 1 15 SER HB3 4.000 . 6.000 5.217 4.431 6.025 0.025 11 0 "[ . 1 . 2 . 3]" 6
12 1 15 SER H 1 16 GLN HB3 4.000 . 6.000 5.041 4.811 5.350 . 0 0 "[ . 1 . 2 . 3]" 6
13 1 15 SER H 1 16 GLN HB2 5.000 . 7.000 5.746 4.934 6.647 . 0 0 "[ . 1 . 2 . 3]" 6
14 1 15 SER H 1 16 GLN HG3 5.000 . 7.500 6.635 4.940 7.504 0.004 26 0 "[ . 1 . 2 . 3]" 6
15 1 15 SER H 1 16 GLN HG2 5.000 . 7.500 7.033 5.928 7.492 . 0 0 "[ . 1 . 2 . 3]" 6
16 1 16 GLN H 1 17 MET HB2 5.000 . 7.000 5.095 4.016 6.526 . 0 0 "[ . 1 . 2 . 3]" 6
17 1 17 MET H 1 18 LEU HB2 5.000 . 7.000 4.560 3.888 5.448 . 0 0 "[ . 1 . 2 . 3]" 6
18 1 18 LEU HB3 1 19 SER H 5.000 . 7.500 2.389 1.938 3.443 . 0 0 "[ . 1 . 2 . 3]" 6
19 1 18 LEU HB2 1 19 SER H 5.000 . 7.500 3.004 2.078 3.715 . 0 0 "[ . 1 . 2 . 3]" 6
20 1 19 SER H 1 20 MET HG3 5.000 . 7.500 6.752 4.564 7.529 0.029 5 0 "[ . 1 . 2 . 3]" 6
21 1 19 SER H 1 20 MET HG2 5.000 . 7.500 6.564 4.501 7.507 0.007 8 0 "[ . 1 . 2 . 3]" 6
22 1 21 GLY H 1 22 PHE HB3 5.000 . 7.000 5.816 5.436 6.168 . 0 0 "[ . 1 . 2 . 3]" 6
23 1 22 PHE HA 1 23 SER HA 5.000 . 7.500 4.470 4.352 4.609 . 0 0 "[ . 1 . 2 . 3]" 6
24 1 23 SER HB2 1 24 ASP H 4.000 . 6.500 2.639 2.153 3.705 . 0 0 "[ . 1 . 2 . 3]" 6
25 1 24 ASP H 1 25 GLU HB3 5.000 . 7.000 6.814 6.483 7.053 0.053 27 0 "[ . 1 . 2 . 3]" 6
26 1 28 TRP HE1 1 29 LEU HA 5.000 . 7.500 6.256 5.817 6.480 . 0 0 "[ . 1 . 2 . 3]" 6
27 1 28 TRP HE1 1 29 LEU HB3 5.000 . 7.500 6.462 5.498 7.438 . 0 0 "[ . 1 . 2 . 3]" 6
28 1 28 TRP HE1 1 29 LEU HB2 5.000 . 7.500 5.971 5.201 6.389 . 0 0 "[ . 1 . 2 . 3]" 6
29 1 28 TRP HE1 1 29 LEU MD1 5.000 . 7.500 6.873 5.810 7.435 . 0 0 "[ . 1 . 2 . 3]" 6
30 1 28 TRP HE1 1 29 LEU MD2 5.000 . 7.500 7.163 6.147 7.451 . 0 0 "[ . 1 . 2 . 3]" 6
31 1 28 TRP HE1 1 29 LEU H 5.000 . 7.500 4.830 4.281 5.046 . 0 0 "[ . 1 . 2 . 3]" 6
32 1 28 TRP HH2 1 29 LEU HB2 6.000 . 8.500 3.895 3.239 4.980 . 0 0 "[ . 1 . 2 . 3]" 6
33 1 28 TRP HH2 1 29 LEU MD1 5.000 . 7.500 3.942 2.777 4.659 . 0 0 "[ . 1 . 2 . 3]" 6
34 1 28 TRP H 1 29 LEU HB3 5.000 . 7.000 4.226 4.026 5.505 . 0 0 "[ . 1 . 2 . 3]" 6
35 1 28 TRP H 1 29 LEU HB2 5.000 . 7.000 4.870 4.020 5.570 . 0 0 "[ . 1 . 2 . 3]" 6
36 1 28 TRP H 1 29 LEU MD1 5.000 . 7.500 6.110 5.525 6.674 . 0 0 "[ . 1 . 2 . 3]" 6
37 1 28 TRP H 1 29 LEU MD2 5.000 . 7.500 5.500 4.996 5.931 . 0 0 "[ . 1 . 2 . 3]" 6
38 1 28 TRP HZ2 1 29 LEU HB2 6.000 . 8.500 4.826 3.975 5.368 . 0 0 "[ . 1 . 2 . 3]" 6
39 1 28 TRP HZ2 1 29 LEU MD1 5.000 . 7.500 5.413 4.119 6.201 . 0 0 "[ . 1 . 2 . 3]" 6
40 1 29 LEU H 1 30 THR HB 5.000 . 7.500 6.079 4.992 6.748 . 0 0 "[ . 1 . 2 . 3]" 6
41 1 29 LEU H 1 30 THR HG1 5.000 . 7.500 6.285 4.317 6.903 . 0 0 "[ . 1 . 2 . 3]" 6
42 1 30 THR HB 1 31 ARG H 5.000 . 7.500 3.920 2.811 4.436 . 0 0 "[ . 1 . 2 . 3]" 6
43 1 30 THR H 1 31 ARG HD3 5.000 . 7.500 6.182 4.125 7.419 . 0 0 "[ . 1 . 2 . 3]" 6
44 1 31 ARG H 1 32 LEU MD1 5.000 . 7.500 5.845 4.835 6.287 . 0 0 "[ . 1 . 2 . 3]" 6
45 1 31 ARG H 1 32 LEU MD2 5.000 . 7.500 5.871 5.099 6.122 . 0 0 "[ . 1 . 2 . 3]" 6
46 1 32 LEU MD1 1 33 LEU HB3 2.500 . 5.000 4.519 4.012 5.160 0.160 29 0 "[ . 1 . 2 . 3]" 6
47 1 34 GLN HB2 1 35 THR H 5.000 . 7.500 3.079 2.323 3.995 . 0 0 "[ . 1 . 2 . 3]" 6
48 1 35 THR HB 1 36 LYS H 5.000 . 7.500 2.965 1.901 4.267 . 0 0 "[ . 1 . 2 . 3]" 6
49 1 35 THR HG1 1 36 LYS H 5.000 . 7.500 4.102 2.230 5.339 . 0 0 "[ . 1 . 2 . 3]" 6
50 1 35 THR H 1 36 LYS HB2 5.000 . 7.000 4.587 4.128 5.224 . 0 0 "[ . 1 . 2 . 3]" 6
51 1 39 ASP HB2 1 40 ILE H 5.000 . 7.500 3.947 2.911 4.444 . 0 0 "[ . 1 . 2 . 3]" 6
52 1 39 ASP H 1 40 ILE HB 5.000 . 7.500 7.150 6.946 7.517 0.017 22 0 "[ . 1 . 2 . 3]" 6
53 1 39 ASP H 1 40 ILE MD 5.000 . 7.500 5.195 4.366 5.587 . 0 0 "[ . 1 . 2 . 3]" 6
54 1 39 ASP H 1 40 ILE HG12 5.000 . 7.500 6.660 5.393 7.264 . 0 0 "[ . 1 . 2 . 3]" 6
55 1 41 GLY H 1 42 ALA MB 4.000 . 6.500 4.649 4.417 4.822 . 0 0 "[ . 1 . 2 . 3]" 6
56 1 42 ALA H 1 43 ALA MB 2.800 . 5.300 3.843 3.674 4.154 . 0 0 "[ . 1 . 2 . 3]" 6
57 1 43 ALA MB 1 44 LEU H 4.000 . 6.500 2.432 1.903 2.873 . 0 0 "[ . 1 . 2 . 3]" 6
58 1 43 ALA H 1 44 LEU MD1 4.000 . 6.500 3.997 3.606 5.005 . 0 0 "[ . 1 . 2 . 3]" 6
59 1 45 ASP HA 1 46 THR HA 2.800 . 5.300 4.606 4.553 4.731 . 0 0 "[ . 1 . 2 . 3]" 6
60 1 45 ASP H 1 46 THR HG1 5.000 . 7.500 5.930 4.744 6.711 . 0 0 "[ . 1 . 2 . 3]" 6
61 1 46 THR HB 1 47 ILE H 5.000 . 7.500 3.914 3.198 4.370 . 0 0 "[ . 1 . 2 . 3]" 6
62 1 46 THR HG1 1 47 ILE H 5.000 . 7.500 2.900 1.962 3.822 . 0 0 "[ . 1 . 2 . 3]" 6
63 1 46 THR H 1 47 ILE MG 5.000 . 7.500 4.522 3.246 5.417 . 0 0 "[ . 1 . 2 . 3]" 6
64 1 5 GLU HB3 1 6 ALA H 2.800 . 4.800 4.398 3.914 4.652 . 0 0 "[ . 1 . 2 . 3]" 6
65 1 5 GLU HB2 1 6 ALA H 4.000 . 6.000 4.436 4.060 4.664 . 0 0 "[ . 1 . 2 . 3]" 6
66 1 5 GLU HG2 1 6 ALA H 4.000 . 6.500 4.674 3.684 5.788 . 0 0 "[ . 1 . 2 . 3]" 6
67 1 6 ALA MB 1 7 ASP H 2.800 . 5.300 3.676 3.598 3.719 . 0 0 "[ . 1 . 2 . 3]" 6
68 1 8 PRO HB3 1 9 ARG H 5.000 . 7.000 3.775 3.426 4.529 . 0 0 "[ . 1 . 2 . 3]" 6
69 1 9 ARG HB3 1 10 LEU H 4.000 . 6.000 3.411 2.520 3.914 . 0 0 "[ . 1 . 2 . 3]" 6
70 1 9 ARG HD3 1 10 LEU H 5.000 . 7.500 5.056 3.474 6.297 . 0 0 "[ . 1 . 2 . 3]" 6
71 1 10 LEU HB3 1 11 ILE H 4.000 . 6.000 3.947 3.446 4.208 . 0 0 "[ . 1 . 2 . 3]" 6
72 1 10 LEU MD1 1 11 ILE H 4.000 . 6.500 4.994 4.458 5.331 . 0 0 "[ . 1 . 2 . 3]" 6
73 1 11 ILE HB 1 12 GLU H 2.800 . 5.300 3.833 2.975 4.034 . 0 0 "[ . 1 . 2 . 3]" 6
74 1 11 ILE MD 1 12 GLU H 4.000 . 6.500 4.782 3.990 5.234 . 0 0 "[ . 1 . 2 . 3]" 6
75 1 11 ILE HG13 1 12 GLU H 4.000 . 6.500 4.866 2.696 5.402 . 0 0 "[ . 1 . 2 . 3]" 6
76 1 11 ILE HG12 1 12 GLU H 5.000 . 7.500 4.458 2.514 5.308 . 0 0 "[ . 1 . 2 . 3]" 6
77 1 11 ILE MG 1 12 GLU H 2.800 . 5.300 2.405 1.838 3.997 . 0 0 "[ . 1 . 2 . 3]" 6
78 1 12 GLU HB3 1 13 SER H 4.000 . 6.000 2.347 2.012 3.315 . 0 0 "[ . 1 . 2 . 3]" 6
79 1 12 GLU HB2 1 13 SER H 2.800 . 4.800 3.344 2.251 3.837 . 0 0 "[ . 1 . 2 . 3]" 6
80 1 12 GLU HG2 1 13 SER H 4.000 . 6.500 4.069 2.786 4.867 . 0 0 "[ . 1 . 2 . 3]" 6
81 1 13 SER HB3 1 14 LEU H 4.000 . 6.000 3.684 2.487 4.275 . 0 0 "[ . 1 . 2 . 3]" 6
82 1 13 SER HB2 1 14 LEU H 4.000 . 6.000 3.219 2.341 4.253 . 0 0 "[ . 1 . 2 . 3]" 6
83 1 14 LEU HB3 1 15 SER H 2.800 . 4.800 2.206 1.927 2.470 . 0 0 "[ . 1 . 2 . 3]" 6
84 1 14 LEU HB2 1 15 SER H 2.800 . 4.800 3.510 3.049 3.870 . 0 0 "[ . 1 . 2 . 3]" 6
85 1 14 LEU MD1 1 15 SER H 4.000 . 6.500 4.199 2.203 4.811 . 0 0 "[ . 1 . 2 . 3]" 6
86 1 15 SER HB3 1 16 GLN H 2.500 . 4.500 2.694 1.983 3.931 . 0 0 "[ . 1 . 2 . 3]" 6
87 1 16 GLN HB3 1 17 MET H 2.800 . 4.800 3.068 2.648 3.749 . 0 0 "[ . 1 . 2 . 3]" 6
88 1 16 GLN HB2 1 17 MET H 4.000 . 6.000 4.040 3.689 4.358 . 0 0 "[ . 1 . 2 . 3]" 6
89 1 17 MET HB3 1 18 LEU H 4.000 . 6.000 3.271 2.587 4.085 . 0 0 "[ . 1 . 2 . 3]" 6
90 1 17 MET HG3 1 18 LEU H 5.000 . 7.500 4.609 2.039 5.601 . 0 0 "[ . 1 . 2 . 3]" 6
91 1 17 MET HG2 1 18 LEU H 5.000 . 7.500 4.676 3.466 5.233 . 0 0 "[ . 1 . 2 . 3]" 6
92 1 18 LEU MD1 1 19 SER H 4.000 . 6.500 4.125 3.711 4.530 . 0 0 "[ . 1 . 2 . 3]" 6
93 1 18 LEU HG 1 19 SER H 2.800 . 5.300 3.879 2.368 4.843 . 0 0 "[ . 1 . 2 . 3]" 6
94 1 19 SER HB3 1 20 MET H 5.000 . 7.000 3.972 3.218 4.584 . 0 0 "[ . 1 . 2 . 3]" 6
95 1 20 MET HB3 1 21 GLY H 5.000 . 7.000 3.378 2.792 4.203 . 0 0 "[ . 1 . 2 . 3]" 6
96 1 20 MET HB2 1 21 GLY H 5.000 . 7.000 3.855 2.910 4.534 . 0 0 "[ . 1 . 2 . 3]" 6
97 1 20 MET HG3 1 21 GLY H 5.000 . 7.500 4.828 3.758 5.811 . 0 0 "[ . 1 . 2 . 3]" 6
98 1 20 MET HG2 1 21 GLY H 5.000 . 7.500 4.966 4.031 5.777 . 0 0 "[ . 1 . 2 . 3]" 6
99 1 22 PHE HB3 1 23 SER H 4.000 . 6.000 2.608 1.919 3.386 . 0 0 "[ . 1 . 2 . 3]" 6
100 1 22 PHE HB2 1 23 SER H 4.000 . 6.000 3.613 1.930 4.232 . 0 0 "[ . 1 . 2 . 3]" 6
101 1 23 SER HB3 1 24 ASP H 4.000 . 6.000 1.992 1.793 2.431 0.007 6 0 "[ . 1 . 2 . 3]" 6
102 1 24 ASP HB3 1 25 GLU H 4.000 . 6.000 4.252 3.709 4.471 . 0 0 "[ . 1 . 2 . 3]" 6
103 1 25 GLU HB3 1 26 GLY H 2.800 . 4.800 3.229 1.893 4.403 . 0 0 "[ . 1 . 2 . 3]" 6
104 1 25 GLU HG2 1 26 GLY H 5.000 . 7.500 4.197 2.705 5.348 . 0 0 "[ . 1 . 2 . 3]" 6
105 1 28 TRP HE3 1 29 LEU HA 5.000 . 7.500 1.990 1.859 2.335 . 0 0 "[ . 1 . 2 . 3]" 6
106 1 28 TRP HE3 1 29 LEU MD1 5.000 . 7.500 4.373 3.877 5.155 . 0 0 "[ . 1 . 2 . 3]" 6
107 1 28 TRP HE3 1 29 LEU HG 5.000 . 7.500 5.015 3.601 5.325 . 0 0 "[ . 1 . 2 . 3]" 6
108 1 28 TRP HZ3 1 29 LEU HG 5.000 . 7.500 4.782 2.580 5.370 . 0 0 "[ . 1 . 2 . 3]" 6
109 1 28 TRP HB2 1 29 LEU H 5.000 . 7.000 3.811 3.545 3.990 . 0 0 "[ . 1 . 2 . 3]" 6
110 1 28 TRP HD1 1 29 LEU H 5.000 . 7.500 4.460 3.957 4.651 . 0 0 "[ . 1 . 2 . 3]" 6
111 1 28 TRP HE3 1 29 LEU H 5.000 . 7.500 2.890 2.732 3.200 . 0 0 "[ . 1 . 2 . 3]" 6
112 1 29 LEU HB3 1 30 THR H 4.000 . 6.000 2.452 2.115 2.997 . 0 0 "[ . 1 . 2 . 3]" 6
113 1 29 LEU HB2 1 30 THR H 5.000 . 7.000 3.726 2.766 3.945 . 0 0 "[ . 1 . 2 . 3]" 6
114 1 29 LEU MD1 1 30 THR H 4.000 . 6.500 4.007 3.534 4.476 . 0 0 "[ . 1 . 2 . 3]" 6
115 1 30 THR HG1 1 31 ARG H 2.800 . 5.300 3.467 1.868 4.877 . 0 0 "[ . 1 . 2 . 3]" 6
116 1 31 ARG HA 1 32 LEU MD1 4.000 . 6.500 6.292 5.776 6.660 0.160 29 0 "[ . 1 . 2 . 3]" 6
117 1 31 ARG HB2 1 32 LEU H 4.000 . 6.000 2.606 1.976 3.930 . 0 0 "[ . 1 . 2 . 3]" 6
118 1 31 ARG HD3 1 32 LEU H 5.000 . 7.500 4.688 3.759 5.858 . 0 0 "[ . 1 . 2 . 3]" 6
119 1 31 ARG HG2 1 32 LEU H 4.000 . 6.500 3.507 1.821 4.670 . 0 0 "[ . 1 . 2 . 3]" 6
120 1 32 LEU HG 1 33 LEU H 5.000 . 7.500 3.642 1.844 4.685 . 0 0 "[ . 1 . 2 . 3]" 6
121 1 33 LEU HB3 1 34 GLN H 5.000 . 7.000 2.656 2.114 3.501 . 0 0 "[ . 1 . 2 . 3]" 6
122 1 33 LEU MD1 1 34 GLN H 5.000 . 7.500 4.143 3.564 4.469 . 0 0 "[ . 1 . 2 . 3]" 6
123 1 33 LEU MD2 1 34 GLN H 5.000 . 7.500 4.221 3.846 4.441 . 0 0 "[ . 1 . 2 . 3]" 6
124 1 34 GLN HB3 1 35 THR H 5.000 . 7.000 3.100 2.372 3.729 . 0 0 "[ . 1 . 2 . 3]" 6
125 1 34 GLN HG3 1 35 THR H 5.000 . 7.500 4.861 3.967 5.294 . 0 0 "[ . 1 . 2 . 3]" 6
126 1 34 GLN HG2 1 35 THR H 5.000 . 7.500 4.919 4.238 5.431 . 0 0 "[ . 1 . 2 . 3]" 6
127 1 36 LYS HB2 1 37 ASN H 4.000 . 6.000 4.203 4.023 4.349 . 0 0 "[ . 1 . 2 . 3]" 6
128 1 37 ASN HB2 1 38 TYR H 4.000 . 6.000 4.460 4.268 4.682 . 0 0 "[ . 1 . 2 . 3]" 6
129 1 38 TYR HB3 1 39 ASP HA 4.000 . 6.000 4.781 4.422 5.261 . 0 0 "[ . 1 . 2 . 3]" 6
130 1 39 ASP HB3 1 40 ILE H 4.000 . 6.000 3.753 2.967 4.605 . 0 0 "[ . 1 . 2 . 3]" 6
131 1 40 ILE HB 1 41 GLY H 2.800 . 5.300 3.771 2.426 4.241 . 0 0 "[ . 1 . 2 . 3]" 6
132 1 40 ILE MD 1 41 GLY H 2.800 . 5.300 3.167 2.288 4.441 . 0 0 "[ . 1 . 2 . 3]" 6
133 1 40 ILE HG13 1 41 GLY H 4.000 . 6.500 3.959 3.320 4.454 . 0 0 "[ . 1 . 2 . 3]" 6
134 1 40 ILE HG12 1 41 GLY H 4.000 . 6.500 2.344 1.831 3.576 . 0 0 "[ . 1 . 2 . 3]" 6
135 1 42 ALA MB 1 43 ALA H 2.500 . 5.000 2.870 2.401 3.206 . 0 0 "[ . 1 . 2 . 3]" 6
136 1 44 LEU MD1 1 45 ASP HB3 5.000 . 7.500 6.118 5.331 6.818 . 0 0 "[ . 1 . 2 . 3]" 6
137 1 44 LEU HB3 1 45 ASP H 4.000 . 6.000 2.975 2.355 4.350 . 0 0 "[ . 1 . 2 . 3]" 6
138 1 44 LEU HB2 1 45 ASP H 4.000 . 6.000 2.561 2.217 4.179 . 0 0 "[ . 1 . 2 . 3]" 6
139 1 44 LEU MD1 1 45 ASP H 5.000 . 7.500 4.070 3.757 4.508 . 0 0 "[ . 1 . 2 . 3]" 6
140 1 44 LEU MD2 1 45 ASP H 4.000 . 6.500 4.247 1.844 5.182 . 0 0 "[ . 1 . 2 . 3]" 6
141 1 44 LEU HG 1 45 ASP H 5.000 . 7.500 4.807 4.502 5.198 . 0 0 "[ . 1 . 2 . 3]" 6
142 1 45 ASP HB3 1 46 THR H 4.000 . 6.000 2.842 2.187 3.090 . 0 0 "[ . 1 . 2 . 3]" 6
143 1 45 ASP HB2 1 46 THR H 4.000 . 6.000 3.988 3.472 4.254 . 0 0 "[ . 1 . 2 . 3]" 6
144 1 47 ILE MD 1 48 GLN H 5.000 . 7.500 3.847 1.910 5.399 . 0 0 "[ . 1 . 2 . 3]" 6
145 1 47 ILE HG12 1 48 GLN H 5.000 . 7.500 3.716 1.869 5.500 . 0 0 "[ . 1 . 2 . 3]" 6
146 1 47 ILE MG 1 48 GLN H 5.000 . 7.500 4.039 1.983 4.360 . 0 0 "[ . 1 . 2 . 3]" 6
147 1 48 GLN HB2 1 49 TYR H 5.000 . 7.000 3.591 1.960 4.466 . 0 0 "[ . 1 . 2 . 3]" 6
148 1 49 TYR HB3 1 50 SER H 4.000 . 6.000 3.882 1.872 4.410 . 0 0 "[ . 1 . 2 . 3]" 6
149 1 49 TYR HB2 1 50 SER H 4.000 . 6.000 4.234 2.848 4.528 . 0 0 "[ . 1 . 2 . 3]" 6
150 1 50 SER HB3 1 51 LYS H 2.800 . 4.800 4.508 4.151 4.682 . 0 0 "[ . 1 . 2 . 3]" 6
151 1 51 LYS HB3 1 52 HIS H 4.000 . 6.000 3.940 2.253 4.640 . 0 0 "[ . 1 . 2 . 3]" 6
152 1 51 LYS HD3 1 52 HIS H 4.000 . 6.500 5.501 3.148 6.518 0.018 9 0 "[ . 1 . 2 . 3]" 6
153 1 51 LYS HG2 1 52 HIS H 4.000 . 6.500 4.593 2.290 5.824 . 0 0 "[ . 1 . 2 . 3]" 6
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