NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615123 |
5lv6   |
34040 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lv6
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 290
_Distance_constraint_stats_list.Viol_count 817
_Distance_constraint_stats_list.Viol_total 1185.626
_Distance_constraint_stats_list.Viol_max 0.187
_Distance_constraint_stats_list.Viol_rms 0.0325
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0102
_Distance_constraint_stats_list.Viol_average_violations_only 0.0726
_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 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.417 0.025 15 0 "[ . 1 . 2]"
1 13 ILE 0.374 0.024 7 0 "[ . 1 . 2]"
1 14 ALA 2.463 0.164 18 0 "[ . 1 . 2]"
1 15 THR 0.249 0.028 20 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 MET 2.809 0.164 18 0 "[ . 1 . 2]"
1 18 VAL 0.380 0.028 20 0 "[ . 1 . 2]"
1 19 GLY 0.004 0.004 19 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.205 0.027 20 0 "[ . 1 . 2]"
1 22 LEU 0.002 0.002 19 0 "[ . 1 . 2]"
1 23 LEU 2.214 0.116 14 0 "[ . 1 . 2]"
1 24 LEU 2.811 0.145 17 0 "[ . 1 . 2]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 VAL 1.941 0.100 20 0 "[ . 1 . 2]"
1 27 VAL 11.638 0.165 15 0 "[ . 1 . 2]"
1 28 ALA 4.439 0.165 15 0 "[ . 1 . 2]"
1 29 LEU 5.253 0.100 20 0 "[ . 1 . 2]"
1 30 GLY 2.216 0.117 18 0 "[ . 1 . 2]"
1 31 ILE 1.480 0.065 14 0 "[ . 1 . 2]"
1 32 GLY 2.314 0.097 7 0 "[ . 1 . 2]"
1 33 LEU 7.265 0.187 1 0 "[ . 1 . 2]"
1 34 PHE 0.310 0.039 11 0 "[ . 1 . 2]"
1 35 MET 1.683 0.097 7 0 "[ . 1 . 2]"
1 36 ARG 0.003 0.003 5 0 "[ . 1 . 2]"
1 37 ARG 0.779 0.125 3 0 "[ . 1 . 2]"
1 38 ARG 0.046 0.024 10 0 "[ . 1 . 2]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 SER 0.449 0.027 15 0 "[ . 1 . 2]"
2 13 ILE 0.402 0.025 17 0 "[ . 1 . 2]"
2 14 ALA 2.411 0.155 18 0 "[ . 1 . 2]"
2 15 THR 0.255 0.028 20 0 "[ . 1 . 2]"
2 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 MET 2.726 0.155 18 0 "[ . 1 . 2]"
2 18 VAL 0.375 0.028 20 0 "[ . 1 . 2]"
2 19 GLY 0.007 0.007 19 0 "[ . 1 . 2]"
2 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 LEU 0.165 0.026 20 0 "[ . 1 . 2]"
2 22 LEU 0.002 0.002 19 0 "[ . 1 . 2]"
2 23 LEU 2.204 0.113 14 0 "[ . 1 . 2]"
2 24 LEU 2.825 0.145 4 0 "[ . 1 . 2]"
2 25 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 26 VAL 1.948 0.100 20 0 "[ . 1 . 2]"
2 27 VAL 11.643 0.166 15 0 "[ . 1 . 2]"
2 28 ALA 4.456 0.166 15 0 "[ . 1 . 2]"
2 29 LEU 5.266 0.100 18 0 "[ . 1 . 2]"
2 30 GLY 2.210 0.115 19 0 "[ . 1 . 2]"
2 31 ILE 1.491 0.063 7 0 "[ . 1 . 2]"
2 32 GLY 2.318 0.098 7 0 "[ . 1 . 2]"
2 33 LEU 7.263 0.187 14 0 "[ . 1 . 2]"
2 34 PHE 0.317 0.039 11 0 "[ . 1 . 2]"
2 35 MET 1.683 0.098 7 0 "[ . 1 . 2]"
2 36 ARG 0.003 0.003 14 0 "[ . 1 . 2]"
2 37 ARG 0.772 0.125 3 0 "[ . 1 . 2]"
2 38 ARG 0.042 0.020 10 0 "[ . 1 . 2]"
2 40 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 41 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 26 VAL H 1 26 VAL MG2 . . 2.960 2.053 2.051 2.055 . 0 0 "[ . 1 . 2]" 1
2 2 26 VAL H 2 26 VAL MG2 . . 2.960 2.053 2.050 2.055 . 0 0 "[ . 1 . 2]" 1
3 1 20 ALA H 1 20 ALA MB . . 2.810 2.189 2.132 2.238 . 0 0 "[ . 1 . 2]" 1
4 2 20 ALA H 2 20 ALA MB . . 2.810 2.189 2.132 2.238 . 0 0 "[ . 1 . 2]" 1
5 1 27 VAL H 1 27 VAL MG2 . . 3.240 2.186 2.026 2.273 . 0 0 "[ . 1 . 2]" 1
6 2 27 VAL H 2 27 VAL MG2 . . 3.240 2.186 2.027 2.275 . 0 0 "[ . 1 . 2]" 1
7 1 27 VAL MG2 1 28 ALA H . . 3.820 3.821 3.816 3.826 0.006 19 0 "[ . 1 . 2]" 1
8 2 27 VAL MG2 2 28 ALA H . . 3.820 3.821 3.817 3.827 0.007 17 0 "[ . 1 . 2]" 1
9 1 40 ILE MG 1 41 VAL H . . 4.280 3.921 3.784 4.150 . 0 0 "[ . 1 . 2]" 1
10 2 40 ILE MG 2 41 VAL H . . 4.280 3.919 3.777 4.146 . 0 0 "[ . 1 . 2]" 1
11 1 33 LEU H 1 33 LEU MD1 . . 3.560 3.435 2.085 3.669 0.109 16 0 "[ . 1 . 2]" 1
12 2 33 LEU H 2 33 LEU MD1 . . 3.560 3.435 2.083 3.668 0.108 2 0 "[ . 1 . 2]" 1
13 1 29 LEU H 1 29 LEU MD2 . . 3.830 3.905 3.902 3.909 0.079 15 0 "[ . 1 . 2]" 1
14 2 29 LEU H 2 29 LEU MD2 . . 3.830 3.905 3.903 3.909 0.079 15 0 "[ . 1 . 2]" 1
15 1 22 LEU H 1 22 LEU MD1 . . 3.520 2.322 2.315 2.334 . 0 0 "[ . 1 . 2]" 1
16 2 22 LEU H 2 22 LEU MD1 . . 3.520 2.323 2.315 2.336 . 0 0 "[ . 1 . 2]" 1
17 1 18 VAL H 1 18 VAL MG2 . . 3.140 2.081 1.922 2.212 . 0 0 "[ . 1 . 2]" 1
18 2 18 VAL H 2 18 VAL MG2 . . 3.140 2.082 1.926 2.222 . 0 0 "[ . 1 . 2]" 1
19 1 28 ALA H 1 28 ALA MB . . 2.700 2.032 2.030 2.033 . 0 0 "[ . 1 . 2]" 1
20 2 28 ALA H 2 28 ALA MB . . 2.700 2.032 2.031 2.033 . 0 0 "[ . 1 . 2]" 1
21 1 33 LEU H 1 33 LEU MD2 . . 3.770 2.267 2.036 3.561 . 0 0 "[ . 1 . 2]" 1
22 2 33 LEU H 2 33 LEU MD2 . . 3.770 2.267 2.035 3.562 . 0 0 "[ . 1 . 2]" 1
23 1 17 MET HA 1 18 VAL H . . 3.700 3.544 3.534 3.569 . 0 0 "[ . 1 . 2]" 1
24 2 17 MET HA 2 18 VAL H . . 3.700 3.546 3.535 3.567 . 0 0 "[ . 1 . 2]" 1
25 1 18 VAL H 1 18 VAL HB . . 2.900 2.627 2.583 2.652 . 0 0 "[ . 1 . 2]" 1
26 2 18 VAL H 2 18 VAL HB . . 2.900 2.626 2.576 2.651 . 0 0 "[ . 1 . 2]" 1
27 1 18 VAL H 1 19 GLY H . . 3.140 2.783 2.748 2.863 . 0 0 "[ . 1 . 2]" 1
28 2 18 VAL H 2 19 GLY H . . 3.140 2.780 2.750 2.873 . 0 0 "[ . 1 . 2]" 1
29 1 15 THR HA 1 18 VAL H . . 3.520 3.523 3.408 3.548 0.028 20 0 "[ . 1 . 2]" 1
30 2 15 THR HA 2 18 VAL H . . 3.520 3.521 3.412 3.548 0.028 20 0 "[ . 1 . 2]" 1
31 1 17 MET HB3 1 18 VAL H . . 3.650 3.136 2.895 3.224 . 0 0 "[ . 1 . 2]" 1
32 2 17 MET HB3 2 18 VAL H . . 3.650 3.120 2.920 3.213 . 0 0 "[ . 1 . 2]" 1
33 1 34 PHE H 1 34 PHE HB3 . . 3.090 2.856 2.831 2.863 . 0 0 "[ . 1 . 2]" 1
34 2 34 PHE H 2 34 PHE HB3 . . 3.090 2.856 2.831 2.863 . 0 0 "[ . 1 . 2]" 1
35 1 34 PHE H 1 34 PHE QD . . 4.270 3.970 3.962 4.001 . 0 0 "[ . 1 . 2]" 1
36 2 34 PHE H 2 34 PHE QD . . 4.270 3.970 3.962 4.001 . 0 0 "[ . 1 . 2]" 1
37 1 31 ILE HA 1 34 PHE H . . 3.660 3.601 3.536 3.615 . 0 0 "[ . 1 . 2]" 1
38 2 31 ILE HA 2 34 PHE H . . 3.660 3.602 3.536 3.615 . 0 0 "[ . 1 . 2]" 1
39 1 34 PHE H 1 34 PHE HB2 . . 3.090 2.250 2.244 2.273 . 0 0 "[ . 1 . 2]" 1
40 2 34 PHE H 2 34 PHE HB2 . . 3.090 2.250 2.244 2.273 . 0 0 "[ . 1 . 2]" 1
41 1 33 LEU HB3 1 34 PHE H . . 3.640 3.458 3.450 3.491 . 0 0 "[ . 1 . 2]" 1
42 2 33 LEU HB3 2 34 PHE H . . 3.640 3.458 3.449 3.490 . 0 0 "[ . 1 . 2]" 1
43 1 33 LEU HB2 1 34 PHE H . . 3.510 2.959 2.949 3.000 . 0 0 "[ . 1 . 2]" 1
44 2 33 LEU HB2 2 34 PHE H . . 3.510 2.958 2.948 3.001 . 0 0 "[ . 1 . 2]" 1
45 1 33 LEU HA 1 34 PHE H . . 3.820 3.501 3.492 3.503 . 0 0 "[ . 1 . 2]" 1
46 2 33 LEU HA 2 34 PHE H . . 3.820 3.501 3.491 3.503 . 0 0 "[ . 1 . 2]" 1
47 1 26 VAL H 1 27 VAL H . . 2.830 2.722 2.720 2.727 . 0 0 "[ . 1 . 2]" 1
48 2 26 VAL H 2 27 VAL H . . 2.830 2.723 2.718 2.726 . 0 0 "[ . 1 . 2]" 1
49 1 27 VAL H 1 28 ALA MB . . 4.060 4.220 4.217 4.225 0.165 15 0 "[ . 1 . 2]" 1
50 2 27 VAL H 2 28 ALA MB . . 4.060 4.219 4.217 4.226 0.166 15 0 "[ . 1 . 2]" 1
51 1 27 VAL H 1 28 ALA H . . 3.040 2.670 2.665 2.675 . 0 0 "[ . 1 . 2]" 1
52 2 27 VAL H 2 28 ALA H . . 3.040 2.670 2.665 2.676 . 0 0 "[ . 1 . 2]" 1
53 1 27 VAL H 1 27 VAL HB . . 2.850 2.551 2.543 2.556 . 0 0 "[ . 1 . 2]" 1
54 2 27 VAL H 2 27 VAL HB . . 2.850 2.551 2.543 2.556 . 0 0 "[ . 1 . 2]" 1
55 1 24 LEU HA 1 27 VAL H . . 3.590 3.731 3.726 3.735 0.145 17 0 "[ . 1 . 2]" 1
56 2 24 LEU HA 2 27 VAL H . . 3.590 3.731 3.728 3.735 0.145 4 0 "[ . 1 . 2]" 1
57 1 26 VAL HB 1 27 VAL H . . 3.300 2.504 2.494 2.514 . 0 0 "[ . 1 . 2]" 1
58 2 26 VAL HB 2 27 VAL H . . 3.300 2.504 2.493 2.515 . 0 0 "[ . 1 . 2]" 1
59 1 23 LEU HA 1 27 VAL H . . 3.790 3.900 3.896 3.906 0.116 14 0 "[ . 1 . 2]" 1
60 2 23 LEU HA 2 27 VAL H . . 3.790 3.900 3.897 3.903 0.113 14 0 "[ . 1 . 2]" 1
61 1 29 LEU HB2 1 30 GLY H . . 3.330 2.856 2.849 2.877 . 0 0 "[ . 1 . 2]" 1
62 2 29 LEU HB2 2 30 GLY H . . 3.330 2.856 2.849 2.877 . 0 0 "[ . 1 . 2]" 1
63 1 29 LEU HA 1 30 GLY H . . 3.770 3.531 3.526 3.533 . 0 0 "[ . 1 . 2]" 1
64 2 29 LEU HA 2 30 GLY H . . 3.770 3.532 3.527 3.533 . 0 0 "[ . 1 . 2]" 1
65 1 30 GLY H 1 31 ILE HG13 . . 4.460 4.315 4.277 4.327 . 0 0 "[ . 1 . 2]" 1
66 2 30 GLY H 2 31 ILE HG13 . . 4.460 4.315 4.276 4.326 . 0 0 "[ . 1 . 2]" 1
67 1 30 GLY H 1 30 GLY HA2 . . 3.100 2.821 2.819 2.826 . 0 0 "[ . 1 . 2]" 1
68 2 30 GLY H 2 30 GLY HA2 . . 3.100 2.821 2.819 2.826 . 0 0 "[ . 1 . 2]" 1
69 1 29 LEU H 1 30 GLY H . . 3.090 2.610 2.604 2.614 . 0 0 "[ . 1 . 2]" 1
70 2 29 LEU H 2 30 GLY H . . 3.090 2.610 2.603 2.613 . 0 0 "[ . 1 . 2]" 1
71 1 29 LEU HB3 1 30 GLY H . . 3.610 3.306 3.297 3.333 . 0 0 "[ . 1 . 2]" 1
72 2 29 LEU HB3 2 30 GLY H . . 3.610 3.306 3.297 3.331 . 0 0 "[ . 1 . 2]" 1
73 1 27 VAL HA 1 30 GLY H . . 3.290 3.401 3.394 3.407 0.117 18 0 "[ . 1 . 2]" 1
74 2 27 VAL HA 2 30 GLY H . . 3.290 3.401 3.393 3.405 0.115 19 0 "[ . 1 . 2]" 1
75 1 30 GLY H 1 30 GLY HA3 . . 2.920 2.296 2.295 2.297 . 0 0 "[ . 1 . 2]" 1
76 2 30 GLY H 2 30 GLY HA3 . . 2.920 2.295 2.295 2.296 . 0 0 "[ . 1 . 2]" 1
77 1 25 LEU HB2 1 26 VAL H . . 3.450 2.796 2.752 2.830 . 0 0 "[ . 1 . 2]" 1
78 2 25 LEU HB2 2 26 VAL H . . 3.450 2.795 2.753 2.831 . 0 0 "[ . 1 . 2]" 1
79 1 26 VAL H 1 26 VAL HA . . 3.130 2.807 2.806 2.808 . 0 0 "[ . 1 . 2]" 1
80 2 26 VAL H 2 26 VAL HA . . 3.130 2.807 2.806 2.808 . 0 0 "[ . 1 . 2]" 1
81 1 25 LEU HB3 1 26 VAL H . . 3.450 3.360 3.311 3.418 . 0 0 "[ . 1 . 2]" 1
82 2 25 LEU HB3 2 26 VAL H . . 3.450 3.359 3.311 3.419 . 0 0 "[ . 1 . 2]" 1
83 1 26 VAL H 1 26 VAL HB . . 2.950 2.687 2.684 2.690 . 0 0 "[ . 1 . 2]" 1
84 2 26 VAL H 2 26 VAL HB . . 2.950 2.687 2.684 2.690 . 0 0 "[ . 1 . 2]" 1
85 1 21 LEU H 1 21 LEU HB2 . . 2.870 2.383 2.162 2.425 . 0 0 "[ . 1 . 2]" 1
86 2 21 LEU H 2 21 LEU HB2 . . 2.870 2.381 2.161 2.426 . 0 0 "[ . 1 . 2]" 1
87 1 17 MET HA 1 21 LEU H . . 4.180 4.169 4.132 4.199 0.019 18 0 "[ . 1 . 2]" 1
88 2 17 MET HA 2 21 LEU H . . 4.180 4.166 4.129 4.194 0.014 17 0 "[ . 1 . 2]" 1
89 1 20 ALA H 1 21 LEU H . . 3.050 2.727 2.705 2.798 . 0 0 "[ . 1 . 2]" 1
90 2 20 ALA H 2 21 LEU H . . 3.050 2.727 2.697 2.787 . 0 0 "[ . 1 . 2]" 1
91 1 21 LEU H 1 22 LEU H . . 3.040 2.768 2.709 2.816 . 0 0 "[ . 1 . 2]" 1
92 2 21 LEU H 2 22 LEU H . . 3.040 2.767 2.709 2.800 . 0 0 "[ . 1 . 2]" 1
93 1 20 ALA MB 1 21 LEU H . . 2.940 2.434 2.302 2.519 . 0 0 "[ . 1 . 2]" 1
94 2 20 ALA MB 2 21 LEU H . . 2.940 2.433 2.309 2.520 . 0 0 "[ . 1 . 2]" 1
95 1 18 VAL HA 1 21 LEU H . . 3.660 3.666 3.661 3.687 0.027 20 0 "[ . 1 . 2]" 1
96 2 18 VAL HA 2 21 LEU H . . 3.660 3.666 3.658 3.686 0.026 20 0 "[ . 1 . 2]" 1
97 1 24 LEU H 1 24 LEU HB2 . . 3.460 2.228 2.224 2.254 . 0 0 "[ . 1 . 2]" 1
98 2 24 LEU H 2 24 LEU HB2 . . 3.460 2.228 2.224 2.266 . 0 0 "[ . 1 . 2]" 1
99 1 22 LEU HB3 1 23 LEU H . . 3.470 2.873 2.868 2.879 . 0 0 "[ . 1 . 2]" 1
100 2 22 LEU HB3 2 23 LEU H . . 3.470 2.872 2.868 2.876 . 0 0 "[ . 1 . 2]" 1
101 1 23 LEU H 1 23 LEU HB2 . . 2.830 2.177 2.176 2.178 . 0 0 "[ . 1 . 2]" 1
102 2 23 LEU H 2 23 LEU HB2 . . 2.830 2.177 2.175 2.179 . 0 0 "[ . 1 . 2]" 1
103 1 22 LEU H 1 23 LEU H . . 2.970 2.952 2.947 2.956 . 0 0 "[ . 1 . 2]" 1
104 2 22 LEU H 2 23 LEU H . . 2.970 2.952 2.943 2.956 . 0 0 "[ . 1 . 2]" 1
105 1 19 GLY HA2 1 23 LEU H . . 4.040 3.846 3.638 4.044 0.004 19 0 "[ . 1 . 2]" 1
106 2 19 GLY HA2 2 23 LEU H . . 4.040 3.803 3.637 4.047 0.007 19 0 "[ . 1 . 2]" 1
107 1 31 ILE HB 1 32 GLY H . . 3.590 2.235 2.185 2.247 . 0 0 "[ . 1 . 2]" 1
108 2 31 ILE HB 2 32 GLY H . . 3.590 2.235 2.184 2.248 . 0 0 "[ . 1 . 2]" 1
109 1 29 LEU HA 1 32 GLY H . . 3.980 3.927 3.913 3.986 0.006 7 0 "[ . 1 . 2]" 1
110 2 29 LEU HA 2 32 GLY H . . 3.980 3.927 3.913 3.986 0.006 11 0 "[ . 1 . 2]" 1
111 1 28 ALA HA 1 32 GLY H . . 3.950 3.996 3.949 4.007 0.057 18 0 "[ . 1 . 2]" 1
112 2 28 ALA HA 2 32 GLY H . . 3.950 3.997 3.951 4.007 0.057 18 0 "[ . 1 . 2]" 1
113 1 32 GLY H 1 32 GLY HA3 . . 3.140 2.300 2.299 2.301 . 0 0 "[ . 1 . 2]" 1
114 2 32 GLY H 2 32 GLY HA3 . . 3.140 2.301 2.300 2.301 . 0 0 "[ . 1 . 2]" 1
115 1 34 PHE HB3 1 35 MET H . . 3.990 2.579 2.570 2.593 . 0 0 "[ . 1 . 2]" 1
116 2 34 PHE HB3 2 35 MET H . . 3.990 2.579 2.573 2.591 . 0 0 "[ . 1 . 2]" 1
117 1 34 PHE H 1 35 MET H . . 3.430 2.681 2.645 2.690 . 0 0 "[ . 1 . 2]" 1
118 2 34 PHE H 2 35 MET H . . 3.430 2.681 2.644 2.690 . 0 0 "[ . 1 . 2]" 1
119 1 35 MET H 1 35 MET HG2 . . 3.680 2.620 2.079 3.041 . 0 0 "[ . 1 . 2]" 1
120 2 35 MET H 2 35 MET HG2 . . 3.680 2.616 2.078 3.037 . 0 0 "[ . 1 . 2]" 1
121 1 34 PHE HB2 1 35 MET H . . 3.580 3.595 3.589 3.619 0.039 11 0 "[ . 1 . 2]" 1
122 2 34 PHE HB2 2 35 MET H . . 3.580 3.596 3.590 3.619 0.039 11 0 "[ . 1 . 2]" 1
123 1 32 GLY HA2 1 35 MET H . . 4.390 3.517 3.515 3.524 . 0 0 "[ . 1 . 2]" 1
124 2 32 GLY HA2 2 35 MET H . . 4.390 3.517 3.514 3.524 . 0 0 "[ . 1 . 2]" 1
125 1 35 MET H 1 35 MET HG3 . . 3.780 3.079 2.172 3.686 . 0 0 "[ . 1 . 2]" 1
126 2 35 MET H 2 35 MET HG3 . . 3.780 3.075 2.170 3.671 . 0 0 "[ . 1 . 2]" 1
127 1 35 MET H 1 35 MET HB3 . . 3.620 3.587 3.549 3.610 . 0 0 "[ . 1 . 2]" 1
128 2 35 MET H 2 35 MET HB3 . . 3.620 3.587 3.548 3.613 . 0 0 "[ . 1 . 2]" 1
129 1 32 GLY HA3 1 35 MET H . . 4.570 4.639 4.632 4.667 0.097 7 0 "[ . 1 . 2]" 1
130 2 32 GLY HA3 2 35 MET H . . 4.570 4.638 4.630 4.668 0.098 7 0 "[ . 1 . 2]" 1
131 1 34 PHE HA 1 35 MET H . . 4.120 3.542 3.539 3.543 . 0 0 "[ . 1 . 2]" 1
132 2 34 PHE HA 2 35 MET H . . 4.120 3.542 3.539 3.543 . 0 0 "[ . 1 . 2]" 1
133 1 35 MET H 1 35 MET HB2 . . 3.530 2.470 2.286 2.619 . 0 0 "[ . 1 . 2]" 1
134 2 35 MET H 2 35 MET HB2 . . 3.530 2.471 2.283 2.621 . 0 0 "[ . 1 . 2]" 1
135 1 33 LEU H 1 34 PHE H . . 3.040 2.764 2.701 2.777 . 0 0 "[ . 1 . 2]" 1
136 2 33 LEU H 2 34 PHE H . . 3.040 2.764 2.699 2.777 . 0 0 "[ . 1 . 2]" 1
137 1 29 LEU HA 1 33 LEU H . . 3.770 3.860 3.818 3.870 0.100 4 0 "[ . 1 . 2]" 1
138 2 29 LEU HA 2 33 LEU H . . 3.770 3.860 3.817 3.870 0.100 18 0 "[ . 1 . 2]" 1
139 1 33 LEU H 1 33 LEU HB3 . . 3.330 3.513 3.499 3.517 0.187 1 0 "[ . 1 . 2]" 1
140 2 33 LEU H 2 33 LEU HB3 . . 3.330 3.514 3.499 3.517 0.187 14 0 "[ . 1 . 2]" 1
141 1 32 GLY HA3 1 33 LEU H . . 3.480 2.572 2.558 2.639 . 0 0 "[ . 1 . 2]" 1
142 2 32 GLY HA3 2 33 LEU H . . 3.480 2.572 2.557 2.638 . 0 0 "[ . 1 . 2]" 1
143 1 33 LEU H 1 33 LEU HB2 . . 3.110 2.215 2.190 2.220 . 0 0 "[ . 1 . 2]" 1
144 2 33 LEU H 2 33 LEU HB2 . . 3.110 2.215 2.189 2.220 . 0 0 "[ . 1 . 2]" 1
145 1 17 MET H 1 17 MET HG2 . . 3.800 3.195 2.923 3.939 0.139 16 0 "[ . 1 . 2]" 1
146 2 17 MET H 2 17 MET HG2 . . 3.800 3.197 2.936 3.940 0.140 16 0 "[ . 1 . 2]" 1
147 1 14 ALA HA 1 17 MET H . . 3.620 3.268 3.188 3.553 . 0 0 "[ . 1 . 2]" 1
148 2 14 ALA HA 2 17 MET H . . 3.620 3.273 3.188 3.539 . 0 0 "[ . 1 . 2]" 1
149 1 16 GLY H 1 17 MET H . . 3.430 2.631 2.582 2.770 . 0 0 "[ . 1 . 2]" 1
150 2 16 GLY H 2 17 MET H . . 3.430 2.635 2.586 2.766 . 0 0 "[ . 1 . 2]" 1
151 1 14 ALA MB 1 17 MET H . . 4.040 4.163 4.149 4.204 0.164 18 0 "[ . 1 . 2]" 1
152 2 14 ALA MB 2 17 MET H . . 4.040 4.161 4.144 4.195 0.155 18 0 "[ . 1 . 2]" 1
153 1 17 MET H 1 17 MET HB3 . . 3.450 3.444 3.408 3.496 0.046 19 0 "[ . 1 . 2]" 1
154 2 17 MET H 2 17 MET HB3 . . 3.450 3.444 3.412 3.496 0.046 16 0 "[ . 1 . 2]" 1
155 1 17 MET H 1 17 MET HG3 . . 3.980 3.924 3.553 4.004 0.024 16 0 "[ . 1 . 2]" 1
156 2 17 MET H 2 17 MET HG3 . . 3.980 3.924 3.538 4.004 0.024 16 0 "[ . 1 . 2]" 1
157 1 16 GLY QA 1 17 MET H . . 3.390 2.778 2.730 2.787 . 0 0 "[ . 1 . 2]" 1
158 2 16 GLY QA 2 17 MET H . . 3.390 2.777 2.731 2.786 . 0 0 "[ . 1 . 2]" 1
159 1 17 MET H 1 17 MET HB2 . . 3.140 2.136 2.107 2.192 . 0 0 "[ . 1 . 2]" 1
160 2 17 MET H 2 17 MET HB2 . . 3.140 2.137 2.111 2.189 . 0 0 "[ . 1 . 2]" 1
161 1 17 MET HA 1 20 ALA H . . 4.010 3.772 3.608 3.853 . 0 0 "[ . 1 . 2]" 1
162 2 17 MET HA 2 20 ALA H . . 4.010 3.786 3.575 3.875 . 0 0 "[ . 1 . 2]" 1
163 1 19 GLY HA3 1 20 ALA H . . 3.710 2.873 2.793 2.909 . 0 0 "[ . 1 . 2]" 1
164 2 19 GLY HA3 2 20 ALA H . . 3.710 2.872 2.807 2.908 . 0 0 "[ . 1 . 2]" 1
165 1 19 GLY HA2 1 20 ALA H . . 3.860 3.523 3.511 3.545 . 0 0 "[ . 1 . 2]" 1
166 2 19 GLY HA2 2 20 ALA H . . 3.860 3.523 3.511 3.543 . 0 0 "[ . 1 . 2]" 1
167 1 16 GLY QA 1 20 ALA H . . 4.300 3.738 3.675 3.824 . 0 0 "[ . 1 . 2]" 1
168 2 16 GLY QA 2 20 ALA H . . 4.300 3.709 3.641 3.898 . 0 0 "[ . 1 . 2]" 1
169 1 21 LEU HB2 1 22 LEU H . . 2.920 2.462 2.422 2.665 . 0 0 "[ . 1 . 2]" 1
170 2 21 LEU HB2 2 22 LEU H . . 2.920 2.454 2.414 2.664 . 0 0 "[ . 1 . 2]" 1
171 1 21 LEU HB3 1 22 LEU H . . 3.550 3.353 3.087 3.396 . 0 0 "[ . 1 . 2]" 1
172 2 21 LEU HB3 2 22 LEU H . . 3.550 3.346 3.085 3.394 . 0 0 "[ . 1 . 2]" 1
173 1 18 VAL HA 1 22 LEU H . . 4.250 4.083 3.985 4.252 0.002 19 0 "[ . 1 . 2]" 1
174 2 18 VAL HA 2 22 LEU H . . 4.250 4.049 3.986 4.252 0.002 19 0 "[ . 1 . 2]" 1
175 1 19 GLY HA2 1 22 LEU H . . 4.060 3.721 3.663 3.756 . 0 0 "[ . 1 . 2]" 1
176 2 19 GLY HA2 2 22 LEU H . . 4.060 3.732 3.662 3.761 . 0 0 "[ . 1 . 2]" 1
177 1 12 SER HB3 1 13 ILE H . . 4.010 3.057 2.731 3.461 . 0 0 "[ . 1 . 2]" 1
178 2 12 SER HB3 2 13 ILE H . . 4.010 3.051 2.730 3.460 . 0 0 "[ . 1 . 2]" 1
179 1 13 ILE H 1 13 ILE HG12 . . 3.840 2.864 1.946 3.662 . 0 0 "[ . 1 . 2]" 1
180 2 13 ILE H 2 13 ILE HG12 . . 3.840 2.865 1.947 3.669 . 0 0 "[ . 1 . 2]" 1
181 1 13 ILE H 1 13 ILE HB . . 3.200 2.659 2.606 2.709 . 0 0 "[ . 1 . 2]" 1
182 2 13 ILE H 2 13 ILE HB . . 3.200 2.658 2.604 2.706 . 0 0 "[ . 1 . 2]" 1
183 1 12 SER HA 1 13 ILE H . . 3.490 3.508 3.480 3.514 0.024 7 0 "[ . 1 . 2]" 1
184 2 12 SER HA 2 13 ILE H . . 3.490 3.510 3.483 3.515 0.025 17 0 "[ . 1 . 2]" 1
185 1 13 ILE H 1 13 ILE HG13 . . 3.940 2.764 2.028 3.516 . 0 0 "[ . 1 . 2]" 1
186 2 13 ILE H 2 13 ILE HG13 . . 3.940 2.766 2.028 3.515 . 0 0 "[ . 1 . 2]" 1
187 1 15 THR MG 1 16 GLY H . . 4.010 3.689 3.595 3.767 . 0 0 "[ . 1 . 2]" 1
188 2 15 THR MG 2 16 GLY H . . 4.010 3.696 3.597 3.761 . 0 0 "[ . 1 . 2]" 1
189 1 13 ILE HA 1 16 GLY H . . 4.200 3.792 3.761 3.898 . 0 0 "[ . 1 . 2]" 1
190 2 13 ILE HA 2 16 GLY H . . 4.200 3.799 3.760 3.898 . 0 0 "[ . 1 . 2]" 1
191 1 15 THR HB 1 16 GLY H . . 3.330 2.830 2.805 2.853 . 0 0 "[ . 1 . 2]" 1
192 2 15 THR HB 2 16 GLY H . . 3.330 2.830 2.806 2.841 . 0 0 "[ . 1 . 2]" 1
193 1 25 LEU HA 1 28 ALA H . . 3.620 3.493 3.488 3.500 . 0 0 "[ . 1 . 2]" 1
194 2 25 LEU HA 2 28 ALA H . . 3.620 3.493 3.487 3.499 . 0 0 "[ . 1 . 2]" 1
195 1 27 VAL HB 1 28 ALA H . . 3.240 2.606 2.596 2.622 . 0 0 "[ . 1 . 2]" 1
196 2 27 VAL HB 2 28 ALA H . . 3.240 2.607 2.593 2.618 . 0 0 "[ . 1 . 2]" 1
197 1 27 VAL HA 1 28 ALA H . . 3.750 3.537 3.536 3.539 . 0 0 "[ . 1 . 2]" 1
198 2 27 VAL HA 2 28 ALA H . . 3.750 3.537 3.535 3.539 . 0 0 "[ . 1 . 2]" 1
199 1 15 THR H 1 16 GLY H . . 3.230 2.807 2.800 2.827 . 0 0 "[ . 1 . 2]" 1
200 2 15 THR H 2 16 GLY H . . 3.230 2.807 2.801 2.827 . 0 0 "[ . 1 . 2]" 1
201 1 12 SER HA 1 15 THR H . . 4.240 3.707 3.647 3.780 . 0 0 "[ . 1 . 2]" 1
202 2 12 SER HA 2 15 THR H . . 4.240 3.705 3.648 3.784 . 0 0 "[ . 1 . 2]" 1
203 1 14 ALA MB 1 15 THR H . . 3.110 2.823 2.803 2.908 . 0 0 "[ . 1 . 2]" 1
204 2 14 ALA MB 2 15 THR H . . 3.110 2.827 2.805 2.912 . 0 0 "[ . 1 . 2]" 1
205 1 15 THR H 1 15 THR HB . . 2.820 2.667 2.604 2.724 . 0 0 "[ . 1 . 2]" 1
206 2 15 THR H 2 15 THR HB . . 2.820 2.672 2.604 2.720 . 0 0 "[ . 1 . 2]" 1
207 1 14 ALA H 1 15 THR H . . 3.250 2.768 2.741 2.775 . 0 0 "[ . 1 . 2]" 1
208 2 14 ALA H 2 15 THR H . . 3.250 2.766 2.738 2.774 . 0 0 "[ . 1 . 2]" 1
209 1 19 GLY H 1 20 ALA H . . 3.280 2.770 2.716 2.863 . 0 0 "[ . 1 . 2]" 1
210 2 19 GLY H 2 20 ALA H . . 3.280 2.772 2.716 2.853 . 0 0 "[ . 1 . 2]" 1
211 1 18 VAL HB 1 19 GLY H . . 3.480 2.247 2.170 2.376 . 0 0 "[ . 1 . 2]" 1
212 2 18 VAL HB 2 19 GLY H . . 3.480 2.248 2.188 2.373 . 0 0 "[ . 1 . 2]" 1
213 1 15 THR HA 1 19 GLY H . . 4.270 4.003 3.734 4.234 . 0 0 "[ . 1 . 2]" 1
214 2 15 THR HA 2 19 GLY H . . 4.270 3.944 3.755 4.227 . 0 0 "[ . 1 . 2]" 1
215 1 18 VAL HA 1 19 GLY H . . 3.770 3.572 3.566 3.575 . 0 0 "[ . 1 . 2]" 1
216 2 18 VAL HA 2 19 GLY H . . 3.770 3.572 3.566 3.575 . 0 0 "[ . 1 . 2]" 1
217 1 19 GLY H 1 19 GLY HA2 . . 3.110 2.784 2.764 2.800 . 0 0 "[ . 1 . 2]" 1
218 2 19 GLY H 2 19 GLY HA2 . . 3.110 2.784 2.764 2.800 . 0 0 "[ . 1 . 2]" 1
219 1 16 GLY QA 1 19 GLY H . . 4.010 3.730 3.574 3.814 . 0 0 "[ . 1 . 2]" 1
220 2 16 GLY QA 2 19 GLY H . . 4.010 3.749 3.582 3.822 . 0 0 "[ . 1 . 2]" 1
221 1 31 ILE H 1 32 GLY H . . 2.980 2.868 2.864 2.881 . 0 0 "[ . 1 . 2]" 1
222 2 31 ILE H 2 32 GLY H . . 2.980 2.868 2.864 2.880 . 0 0 "[ . 1 . 2]" 1
223 1 31 ILE H 1 31 ILE HB . . 3.130 2.644 2.643 2.646 . 0 0 "[ . 1 . 2]" 1
224 2 31 ILE H 2 31 ILE HB . . 3.130 2.644 2.642 2.647 . 0 0 "[ . 1 . 2]" 1
225 1 28 ALA HA 1 31 ILE H . . 3.710 3.724 3.702 3.730 0.020 3 0 "[ . 1 . 2]" 1
226 2 28 ALA HA 2 31 ILE H . . 3.710 3.724 3.702 3.731 0.021 12 0 "[ . 1 . 2]" 1
227 1 31 ILE H 1 31 ILE HG13 . . 3.600 1.947 1.941 1.951 . 0 0 "[ . 1 . 2]" 1
228 2 31 ILE H 2 31 ILE HG13 . . 3.600 1.947 1.942 1.951 . 0 0 "[ . 1 . 2]" 1
229 1 27 VAL HA 1 31 ILE H . . 4.050 4.109 4.104 4.115 0.065 14 0 "[ . 1 . 2]" 1
230 2 27 VAL HA 2 31 ILE H . . 4.050 4.110 4.107 4.113 0.063 7 0 "[ . 1 . 2]" 1
231 1 30 GLY HA3 1 31 ILE H . . 3.740 2.715 2.712 2.725 . 0 0 "[ . 1 . 2]" 1
232 2 30 GLY HA3 2 31 ILE H . . 3.740 2.715 2.711 2.725 . 0 0 "[ . 1 . 2]" 1
233 1 29 LEU H 1 29 LEU HB2 . . 2.710 2.154 2.153 2.155 . 0 0 "[ . 1 . 2]" 1
234 2 29 LEU H 2 29 LEU HB2 . . 2.710 2.154 2.153 2.155 . 0 0 "[ . 1 . 2]" 1
235 1 28 ALA MB 1 29 LEU H . . 2.950 2.698 2.690 2.702 . 0 0 "[ . 1 . 2]" 1
236 2 28 ALA MB 2 29 LEU H . . 2.950 2.698 2.690 2.703 . 0 0 "[ . 1 . 2]" 1
237 1 26 VAL HA 1 29 LEU H . . 3.520 3.617 3.614 3.620 0.100 20 0 "[ . 1 . 2]" 1
238 2 26 VAL HA 2 29 LEU H . . 3.520 3.617 3.614 3.620 0.100 20 0 "[ . 1 . 2]" 1
239 1 28 ALA H 1 29 LEU H . . 2.980 2.722 2.718 2.727 . 0 0 "[ . 1 . 2]" 1
240 2 28 ALA H 2 29 LEU H . . 2.980 2.722 2.718 2.727 . 0 0 "[ . 1 . 2]" 1
241 1 28 ALA HA 1 29 LEU H . . 3.640 3.538 3.536 3.540 . 0 0 "[ . 1 . 2]" 1
242 2 28 ALA HA 2 29 LEU H . . 3.640 3.538 3.536 3.539 . 0 0 "[ . 1 . 2]" 1
243 1 36 ARG H 1 36 ARG HG2 . . 3.420 3.256 2.637 3.407 . 0 0 "[ . 1 . 2]" 1
244 2 36 ARG H 2 36 ARG HG2 . . 3.420 3.252 2.638 3.404 . 0 0 "[ . 1 . 2]" 1
245 1 35 MET H 1 36 ARG H . . 3.320 2.578 2.495 2.680 . 0 0 "[ . 1 . 2]" 1
246 2 35 MET H 2 36 ARG H . . 3.320 2.579 2.494 2.675 . 0 0 "[ . 1 . 2]" 1
247 1 36 ARG H 1 36 ARG QD . . 4.120 3.934 3.671 4.100 . 0 0 "[ . 1 . 2]" 1
248 2 36 ARG H 2 36 ARG QD . . 4.120 3.931 3.670 4.089 . 0 0 "[ . 1 . 2]" 1
249 1 35 MET HB3 1 36 ARG H . . 3.750 3.666 3.438 3.753 0.003 5 0 "[ . 1 . 2]" 1
250 2 35 MET HB3 2 36 ARG H . . 3.750 3.674 3.425 3.753 0.003 14 0 "[ . 1 . 2]" 1
251 1 35 MET HA 1 36 ARG H . . 3.840 3.531 3.515 3.560 . 0 0 "[ . 1 . 2]" 1
252 2 35 MET HA 2 36 ARG H . . 3.840 3.530 3.515 3.559 . 0 0 "[ . 1 . 2]" 1
253 1 36 ARG H 1 36 ARG HB2 . . 3.190 2.495 2.405 2.684 . 0 0 "[ . 1 . 2]" 1
254 2 36 ARG H 2 36 ARG HB2 . . 3.190 2.497 2.407 2.685 . 0 0 "[ . 1 . 2]" 1
255 1 35 MET HB2 1 36 ARG H . . 3.730 2.647 2.389 2.780 . 0 0 "[ . 1 . 2]" 1
256 2 35 MET HB2 2 36 ARG H . . 3.730 2.656 2.391 2.794 . 0 0 "[ . 1 . 2]" 1
257 1 33 LEU HA 1 36 ARG H . . 3.740 3.399 3.328 3.560 . 0 0 "[ . 1 . 2]" 1
258 2 33 LEU HA 2 36 ARG H . . 3.740 3.395 3.330 3.557 . 0 0 "[ . 1 . 2]" 1
259 1 37 ARG H 1 37 ARG HB2 . . 3.060 2.543 2.143 3.145 0.085 20 0 "[ . 1 . 2]" 1
260 2 37 ARG H 2 37 ARG HB2 . . 3.060 2.544 2.142 3.145 0.085 20 0 "[ . 1 . 2]" 1
261 1 37 ARG H 1 37 ARG HA . . 2.810 2.680 2.280 2.935 0.125 3 0 "[ . 1 . 2]" 1
262 2 37 ARG H 2 37 ARG HA . . 2.810 2.679 2.280 2.935 0.125 3 0 "[ . 1 . 2]" 1
263 1 37 ARG H 1 37 ARG QG . . 3.050 2.672 2.181 3.065 0.015 2 0 "[ . 1 . 2]" 1
264 2 37 ARG H 2 37 ARG QG . . 3.050 2.671 2.186 3.068 0.018 19 0 "[ . 1 . 2]" 1
265 1 36 ARG HB2 1 37 ARG H . . 3.610 2.522 2.235 2.753 . 0 0 "[ . 1 . 2]" 1
266 2 36 ARG HB2 2 37 ARG H . . 3.610 2.531 2.221 2.765 . 0 0 "[ . 1 . 2]" 1
267 1 37 ARG H 1 38 ARG H . . 2.850 2.813 2.722 2.874 0.024 10 0 "[ . 1 . 2]" 1
268 2 37 ARG H 2 38 ARG H . . 2.850 2.814 2.720 2.870 0.020 10 0 "[ . 1 . 2]" 1
269 1 37 ARG H 1 37 ARG QD . . 4.240 3.996 3.514 4.237 . 0 0 "[ . 1 . 2]" 1
270 2 37 ARG H 2 37 ARG QD . . 4.240 3.996 3.515 4.239 . 0 0 "[ . 1 . 2]" 1
271 1 24 LEU HB2 1 25 LEU H . . 3.120 2.661 2.634 2.667 . 0 0 "[ . 1 . 2]" 1
272 2 24 LEU HB2 2 25 LEU H . . 3.120 2.660 2.618 2.667 . 0 0 "[ . 1 . 2]" 1
273 1 12 SER H 1 12 SER HB3 . . 3.330 3.058 2.101 3.355 0.025 15 0 "[ . 1 . 2]" 1
274 2 12 SER H 2 12 SER HB3 . . 3.330 3.059 2.099 3.357 0.027 15 0 "[ . 1 . 2]" 1
275 1 11 PRO HB2 1 12 SER H . . 4.070 2.224 2.002 2.794 . 0 0 "[ . 1 . 2]" 1
276 2 11 PRO HB2 2 12 SER H . . 4.070 2.230 1.974 2.801 . 0 0 "[ . 1 . 2]" 1
277 1 11 PRO HB3 1 12 SER H . . 3.580 3.276 3.182 3.549 . 0 0 "[ . 1 . 2]" 1
278 2 11 PRO HB3 2 12 SER H . . 3.580 3.279 3.172 3.552 . 0 0 "[ . 1 . 2]" 1
279 1 12 SER H 1 12 SER HB2 . . 3.400 2.305 2.080 3.403 0.003 13 0 "[ . 1 . 2]" 1
280 2 12 SER H 2 12 SER HB2 . . 3.400 2.306 2.081 3.400 0.000 13 0 "[ . 1 . 2]" 1
281 1 11 PRO HA 1 12 SER H . . 2.860 2.571 2.332 2.672 . 0 0 "[ . 1 . 2]" 1
282 2 11 PRO HA 2 12 SER H . . 2.860 2.568 2.329 2.686 . 0 0 "[ . 1 . 2]" 1
283 1 13 ILE HB 1 14 ALA H . . 3.680 2.816 2.766 2.860 . 0 0 "[ . 1 . 2]" 1
284 2 13 ILE HB 2 14 ALA H . . 3.680 2.810 2.766 2.868 . 0 0 "[ . 1 . 2]" 1
285 1 13 ILE HA 1 14 ALA H . . 3.640 3.500 3.492 3.508 . 0 0 "[ . 1 . 2]" 1
286 2 13 ILE HA 2 14 ALA H . . 3.640 3.501 3.492 3.509 . 0 0 "[ . 1 . 2]" 1
287 1 13 ILE H 1 14 ALA H . . 3.290 2.764 2.606 2.800 . 0 0 "[ . 1 . 2]" 1
288 2 13 ILE H 2 14 ALA H . . 3.290 2.760 2.601 2.799 . 0 0 "[ . 1 . 2]" 1
289 1 14 ALA H 1 14 ALA MB . . 2.890 2.211 2.069 2.233 . 0 0 "[ . 1 . 2]" 1
290 2 14 ALA H 2 14 ALA MB . . 2.890 2.211 2.069 2.235 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 116
_Distance_constraint_stats_list.Viol_count 533
_Distance_constraint_stats_list.Viol_total 1518.339
_Distance_constraint_stats_list.Viol_max 1.328
_Distance_constraint_stats_list.Viol_rms 0.1297
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0327
_Distance_constraint_stats_list.Viol_average_violations_only 0.1424
_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 10 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ILE 0.311 0.042 18 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 THR 0.229 0.027 17 0 "[ . 1 . 2]"
1 17 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 18.842 1.328 16 20 [**********-****+****]
1 21 LEU 0.038 0.005 8 0 "[ . 1 . 2]"
1 22 LEU 6.867 0.120 13 0 "[ . 1 . 2]"
1 23 LEU 22.436 1.306 16 19 "[***************+* -*]"
1 24 LEU 0.041 0.019 5 0 "[ . 1 . 2]"
1 26 VAL 3.783 0.159 7 0 "[ . 1 . 2]"
1 27 VAL 0.265 0.020 6 0 "[ . 1 . 2]"
1 28 ALA 2.705 0.126 11 0 "[ . 1 . 2]"
1 29 LEU 0.829 0.055 11 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 5.047 0.126 11 0 "[ . 1 . 2]"
1 33 LEU 0.162 0.055 11 0 "[ . 1 . 2]"
1 34 PHE 2.601 0.104 15 0 "[ . 1 . 2]"
1 35 MET 0.006 0.003 10 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 HIS 2.427 0.181 14 0 "[ . 1 . 2]"
1 40 ILE 2.427 0.181 14 0 "[ . 1 . 2]"
2 10 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 ILE 0.285 0.043 18 0 "[ . 1 . 2]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 THR 0.255 0.031 7 0 "[ . 1 . 2]"
2 17 MET 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 ALA 18.863 1.306 16 19 "[***************+* -*]"
2 21 LEU 0.028 0.005 14 0 "[ . 1 . 2]"
2 22 LEU 6.867 0.120 8 0 "[ . 1 . 2]"
2 23 LEU 21.958 1.328 16 20 [**********-****+****]
2 24 LEU 0.486 0.237 14 0 "[ . 1 . 2]"
2 26 VAL 3.775 0.159 7 0 "[ . 1 . 2]"
2 27 VAL 0.259 0.019 6 0 "[ . 1 . 2]"
2 28 ALA 2.691 0.126 11 0 "[ . 1 . 2]"
2 29 LEU 0.820 0.053 15 0 "[ . 1 . 2]"
2 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 31 ILE 5.047 0.126 11 0 "[ . 1 . 2]"
2 33 LEU 0.159 0.053 15 0 "[ . 1 . 2]"
2 34 PHE 2.615 0.105 15 0 "[ . 1 . 2]"
2 35 MET 0.000 0.000 . 0 "[ . 1 . 2]"
2 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 39 HIS 2.432 0.177 14 0 "[ . 1 . 2]"
2 40 ILE 2.432 0.177 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 31 ILE HA 1 31 ILE MG . . 3.180 2.236 2.228 2.239 . 0 0 "[ . 1 . 2]" 2
2 2 31 ILE HA 2 31 ILE MG . . 3.180 2.236 2.228 2.238 . 0 0 "[ . 1 . 2]" 2
3 1 27 VAL MG1 1 31 ILE HG12 . . 3.600 3.433 3.403 3.450 . 0 0 "[ . 1 . 2]" 2
4 2 27 VAL MG1 2 31 ILE HG12 . . 3.600 3.433 3.403 3.448 . 0 0 "[ . 1 . 2]" 2
5 1 26 VAL HA 1 29 LEU MD1 . . 3.430 3.463 3.461 3.469 0.039 7 0 "[ . 1 . 2]" 2
6 2 26 VAL HA 2 29 LEU MD1 . . 3.430 3.463 3.461 3.468 0.038 7 0 "[ . 1 . 2]" 2
7 1 29 LEU MD1 1 29 LEU HG . . 2.550 2.117 2.117 2.118 . 0 0 "[ . 1 . 2]" 2
8 2 29 LEU MD1 2 29 LEU HG . . 2.550 2.117 2.117 2.118 . 0 0 "[ . 1 . 2]" 2
9 1 28 ALA MB 1 29 LEU MD1 . . 3.070 2.633 2.627 2.636 . 0 0 "[ . 1 . 2]" 2
10 2 28 ALA MB 2 29 LEU MD1 . . 3.070 2.633 2.627 2.636 . 0 0 "[ . 1 . 2]" 2
11 1 23 LEU HA 1 26 VAL MG2 . . 3.350 1.971 1.967 1.974 . 0 0 "[ . 1 . 2]" 2
12 2 23 LEU HA 2 26 VAL MG2 . . 3.350 1.971 1.968 1.975 . 0 0 "[ . 1 . 2]" 2
13 1 26 VAL HA 1 26 VAL MG2 . . 3.040 2.437 2.435 2.439 . 0 0 "[ . 1 . 2]" 2
14 2 26 VAL HA 2 26 VAL MG2 . . 3.040 2.437 2.435 2.439 . 0 0 "[ . 1 . 2]" 2
15 1 23 LEU HG 1 26 VAL MG2 . . 3.290 3.446 3.443 3.449 0.159 7 0 "[ . 1 . 2]" 2
16 2 23 LEU HG 2 26 VAL MG2 . . 3.290 3.446 3.443 3.449 0.159 7 0 "[ . 1 . 2]" 2
17 1 22 LEU HA 1 22 LEU MD2 . . 3.400 3.515 3.513 3.517 0.117 15 0 "[ . 1 . 2]" 2
18 2 22 LEU HA 2 22 LEU MD2 . . 3.400 3.515 3.513 3.516 0.116 7 0 "[ . 1 . 2]" 2
19 1 22 LEU HB3 1 22 LEU MD2 . . 3.190 2.154 2.153 2.155 . 0 0 "[ . 1 . 2]" 2
20 2 22 LEU HB3 2 22 LEU MD2 . . 3.190 2.153 2.152 2.155 . 0 0 "[ . 1 . 2]" 2
21 1 22 LEU HB2 1 22 LEU MD2 . . 2.920 2.683 2.681 2.687 . 0 0 "[ . 1 . 2]" 2
22 2 22 LEU HB2 2 22 LEU MD2 . . 2.920 2.683 2.682 2.685 . 0 0 "[ . 1 . 2]" 2
23 1 23 LEU HB3 1 27 VAL MG2 . . 3.710 2.999 2.950 3.061 . 0 0 "[ . 1 . 2]" 2
24 2 23 LEU HB3 2 27 VAL MG2 . . 3.710 2.999 2.950 3.062 . 0 0 "[ . 1 . 2]" 2
25 1 27 VAL HA 1 27 VAL MG2 . . 3.210 2.358 2.288 2.438 . 0 0 "[ . 1 . 2]" 2
26 2 27 VAL HA 2 27 VAL MG2 . . 3.210 2.357 2.287 2.439 . 0 0 "[ . 1 . 2]" 2
27 1 33 LEU HA 1 33 LEU MD1 . . 2.970 1.961 1.937 2.117 . 0 0 "[ . 1 . 2]" 2
28 2 33 LEU HA 2 33 LEU MD1 . . 2.970 1.961 1.938 2.116 . 0 0 "[ . 1 . 2]" 2
29 1 33 LEU HB3 1 33 LEU MD1 . . 3.450 2.486 2.364 3.171 . 0 0 "[ . 1 . 2]" 2
30 2 33 LEU HB3 2 33 LEU MD1 . . 3.450 2.486 2.363 3.171 . 0 0 "[ . 1 . 2]" 2
31 1 33 LEU MD1 1 36 ARG QD . . 3.730 2.570 2.095 3.724 . 0 0 "[ . 1 . 2]" 2
32 2 33 LEU MD1 2 36 ARG QD . . 3.730 2.503 2.020 3.614 . 0 0 "[ . 1 . 2]" 2
33 1 39 HIS HA 1 40 ILE MG . . 2.970 3.091 3.011 3.151 0.181 14 0 "[ . 1 . 2]" 2
34 2 39 HIS HA 2 40 ILE MG . . 2.970 3.092 3.011 3.147 0.177 14 0 "[ . 1 . 2]" 2
35 1 13 ILE HG13 1 13 ILE MG . . 3.080 2.659 2.231 3.122 0.042 18 0 "[ . 1 . 2]" 2
36 2 13 ILE HG13 2 13 ILE MG . . 3.080 2.658 2.231 3.123 0.043 18 0 "[ . 1 . 2]" 2
37 1 13 ILE HA 1 13 ILE MG . . 3.300 2.282 2.211 2.368 . 0 0 "[ . 1 . 2]" 2
38 2 13 ILE HA 2 13 ILE MG . . 3.300 2.281 2.211 2.368 . 0 0 "[ . 1 . 2]" 2
39 1 31 ILE MG 1 35 MET HG3 . . 3.570 3.254 2.884 3.556 . 0 0 "[ . 1 . 2]" 2
40 2 31 ILE MG 2 35 MET HG3 . . 3.570 3.257 2.903 3.561 . 0 0 "[ . 1 . 2]" 2
41 1 28 ALA HA 1 31 ILE MD . . 3.880 2.048 2.042 2.059 . 0 0 "[ . 1 . 2]" 2
42 2 28 ALA HA 2 31 ILE MD . . 3.880 2.047 2.041 2.060 . 0 0 "[ . 1 . 2]" 2
43 1 29 LEU HB2 1 29 LEU MD2 . . 2.760 2.343 2.341 2.347 . 0 0 "[ . 1 . 2]" 2
44 2 29 LEU HB2 2 29 LEU MD2 . . 2.760 2.343 2.341 2.347 . 0 0 "[ . 1 . 2]" 2
45 1 26 VAL HA 1 29 LEU MD2 . . 3.690 3.259 3.247 3.283 . 0 0 "[ . 1 . 2]" 2
46 2 26 VAL HA 2 29 LEU MD2 . . 3.690 3.259 3.250 3.284 . 0 0 "[ . 1 . 2]" 2
47 1 29 LEU HB3 1 29 LEU MD2 . . 3.100 2.360 2.356 2.362 . 0 0 "[ . 1 . 2]" 2
48 2 29 LEU HB3 2 29 LEU MD2 . . 3.100 2.360 2.355 2.362 . 0 0 "[ . 1 . 2]" 2
49 1 20 ALA MB 1 21 LEU MD2 . . 3.580 3.527 2.613 3.585 0.005 8 0 "[ . 1 . 2]" 2
50 2 20 ALA MB 2 21 LEU MD2 . . 3.580 3.525 2.615 3.585 0.005 14 0 "[ . 1 . 2]" 2
51 1 19 GLY HA2 1 22 LEU MD1 . . 3.980 2.846 2.706 2.991 . 0 0 "[ . 1 . 2]" 2
52 2 19 GLY HA2 2 22 LEU MD1 . . 3.980 2.894 2.708 2.987 . 0 0 "[ . 1 . 2]" 2
53 1 22 LEU MD1 1 22 LEU HG . . 2.610 2.125 2.124 2.125 . 0 0 "[ . 1 . 2]" 2
54 2 22 LEU MD1 2 22 LEU HG . . 2.610 2.125 2.124 2.125 . 0 0 "[ . 1 . 2]" 2
55 1 22 LEU HA 1 22 LEU MD1 . . 2.960 3.069 3.067 3.072 0.112 19 0 "[ . 1 . 2]" 2
56 2 22 LEU HA 2 22 LEU MD1 . . 2.960 3.069 3.066 3.072 0.112 19 0 "[ . 1 . 2]" 2
57 1 22 LEU HB3 1 22 LEU MD1 . . 2.990 3.109 3.108 3.110 0.120 13 0 "[ . 1 . 2]" 2
58 2 22 LEU HB3 2 22 LEU MD1 . . 2.990 3.109 3.108 3.110 0.120 8 0 "[ . 1 . 2]" 2
59 1 18 VAL HB 1 22 LEU MD1 . . 3.940 3.698 3.566 3.914 . 0 0 "[ . 1 . 2]" 2
60 2 18 VAL HB 2 22 LEU MD1 . . 3.940 3.674 3.574 3.917 . 0 0 "[ . 1 . 2]" 2
61 1 18 VAL HA 1 18 VAL MG2 . . 3.220 2.387 2.307 2.457 . 0 0 "[ . 1 . 2]" 2
62 2 18 VAL HA 2 18 VAL MG2 . . 3.220 2.387 2.313 2.454 . 0 0 "[ . 1 . 2]" 2
63 1 27 VAL MG1 1 28 ALA HA . . 3.620 3.633 3.622 3.640 0.020 6 0 "[ . 1 . 2]" 2
64 2 27 VAL MG1 2 28 ALA HA . . 3.620 3.633 3.621 3.639 0.019 6 0 "[ . 1 . 2]" 2
65 1 27 VAL HA 1 27 VAL MG1 . . 3.100 2.307 2.302 2.314 . 0 0 "[ . 1 . 2]" 2
66 2 27 VAL HA 2 27 VAL MG1 . . 3.100 2.307 2.302 2.314 . 0 0 "[ . 1 . 2]" 2
67 1 27 VAL HB 1 28 ALA MB . . 4.460 4.005 3.997 4.013 . 0 0 "[ . 1 . 2]" 2
68 2 27 VAL HB 2 28 ALA MB . . 4.460 4.005 3.997 4.012 . 0 0 "[ . 1 . 2]" 2
69 1 28 ALA MB 1 31 ILE MD . . 3.380 3.502 3.499 3.506 0.126 11 0 "[ . 1 . 2]" 2
70 2 28 ALA MB 2 31 ILE MD . . 3.380 3.502 3.498 3.506 0.126 11 0 "[ . 1 . 2]" 2
71 1 30 GLY HA2 1 33 LEU MD2 . . 4.050 3.957 3.519 4.039 . 0 0 "[ . 1 . 2]" 2
72 2 30 GLY HA2 2 33 LEU MD2 . . 4.050 3.956 3.518 4.038 . 0 0 "[ . 1 . 2]" 2
73 1 29 LEU HA 1 33 LEU MD2 . . 3.800 3.176 3.050 3.855 0.055 11 0 "[ . 1 . 2]" 2
74 2 29 LEU HA 2 33 LEU MD2 . . 3.800 3.176 3.054 3.853 0.053 15 0 "[ . 1 . 2]" 2
75 1 31 ILE MG 1 34 PHE HB3 . . 4.090 3.505 3.497 3.522 . 0 0 "[ . 1 . 2]" 2
76 2 31 ILE MG 2 34 PHE HB3 . . 4.090 3.505 3.500 3.523 . 0 0 "[ . 1 . 2]" 2
77 1 31 ILE MG 1 35 MET HG2 . . 3.670 3.337 2.891 3.673 0.003 10 0 "[ . 1 . 2]" 2
78 2 31 ILE MG 2 35 MET HG2 . . 3.670 3.332 2.888 3.667 . 0 0 "[ . 1 . 2]" 2
79 1 31 ILE MG 1 34 PHE QD . . 4.070 4.112 4.106 4.130 0.060 11 0 "[ . 1 . 2]" 2
80 2 31 ILE MG 2 34 PHE QD . . 4.070 4.112 4.105 4.131 0.061 7 0 "[ . 1 . 2]" 2
81 1 31 ILE HG12 1 31 ILE MG . . 2.950 2.078 2.072 2.089 . 0 0 "[ . 1 . 2]" 2
82 2 31 ILE HG12 2 31 ILE MG . . 2.950 2.078 2.072 2.091 . 0 0 "[ . 1 . 2]" 2
83 1 31 ILE MG 1 34 PHE HB2 . . 4.110 4.198 4.193 4.214 0.104 15 0 "[ . 1 . 2]" 2
84 2 31 ILE MG 2 34 PHE HB2 . . 4.110 4.199 4.194 4.215 0.105 15 0 "[ . 1 . 2]" 2
85 1 20 ALA MB 2 20 ALA HA . . 3.500 2.920 2.119 3.390 . 0 0 "[ . 1 . 2]" 2
86 1 20 ALA HA 2 20 ALA MB . . 3.500 2.911 2.102 3.390 . 0 0 "[ . 1 . 2]" 2
87 1 20 ALA MB 2 23 LEU MD2 . . 3.500 2.671 2.428 3.156 . 0 0 "[ . 1 . 2]" 2
88 1 23 LEU MD2 2 20 ALA MB . . 3.500 2.628 2.322 2.928 . 0 0 "[ . 1 . 2]" 2
89 1 20 ALA MB 2 23 LEU HG . . 3.500 4.439 4.089 4.828 1.328 16 20 [**********-****+****] 2
90 1 23 LEU HG 2 20 ALA MB . . 3.500 4.441 3.990 4.806 1.306 16 19 "[***************+* -*]" 2
91 1 15 THR MG 2 13 ILE MG . . 3.150 2.568 2.101 2.735 . 0 0 "[ . 1 . 2]" 2
92 1 13 ILE MG 2 15 THR MG . . 3.150 2.489 2.042 2.733 . 0 0 "[ . 1 . 2]" 2
93 1 10 ILE MG 1 14 ALA MB . . 3.500 2.132 1.820 3.039 . 0 0 "[ . 1 . 2]" 2
94 2 10 ILE MG 2 14 ALA MB . . 3.500 2.139 1.818 3.043 . 0 0 "[ . 1 . 2]" 2
95 1 24 LEU MD2 2 24 LEU HA . . 4.000 3.399 2.352 3.989 . 0 0 "[ . 1 . 2]" 2
96 1 24 LEU HA 2 24 LEU MD2 . . 4.000 3.430 2.341 3.980 . 0 0 "[ . 1 . 2]" 2
97 1 24 LEU MD1 2 23 LEU HB3 . . 4.000 3.550 2.919 4.019 0.019 5 0 "[ . 1 . 2]" 2
98 1 23 LEU HB3 2 24 LEU MD1 . . 3.950 3.646 2.909 4.187 0.237 14 0 "[ . 1 . 2]" 2
99 1 17 MET ME 2 23 LEU MD2 . . 3.890 3.211 2.157 3.840 . 0 0 "[ . 1 . 2]" 2
100 1 17 MET ME 2 23 LEU MD1 . . 4.410 3.250 2.354 4.288 . 0 0 "[ . 1 . 2]" 2
101 1 23 LEU MD2 2 17 MET ME . . 3.880 3.275 2.254 3.772 . 0 0 "[ . 1 . 2]" 2
102 1 23 LEU MD1 2 17 MET ME . . 4.410 3.373 2.508 4.285 . 0 0 "[ . 1 . 2]" 2
103 1 20 ALA MB 2 23 LEU MD1 . . 3.050 2.142 1.877 2.546 . 0 0 "[ . 1 . 2]" 2
104 1 23 LEU MD1 2 20 ALA MB . . 3.060 2.178 1.874 2.563 . 0 0 "[ . 1 . 2]" 2
105 1 20 ALA MB 2 23 LEU HB2 . . 3.500 3.181 2.440 3.508 0.008 20 0 "[ . 1 . 2]" 2
106 1 23 LEU HB2 2 20 ALA MB . . 3.500 3.171 2.413 3.508 0.008 20 0 "[ . 1 . 2]" 2
107 1 15 THR MG 2 13 ILE HB . . 4.500 4.511 4.496 4.527 0.027 17 0 "[ . 1 . 2]" 2
108 1 13 ILE HB 2 15 THR MG . . 4.500 4.513 4.497 4.531 0.031 7 0 "[ . 1 . 2]" 2
109 1 15 THR MG 2 13 ILE HG12 . . 5.080 4.293 3.625 4.887 . 0 0 "[ . 1 . 2]" 2
110 1 15 THR MG 2 13 ILE HG13 . . 5.500 4.262 3.443 4.990 . 0 0 "[ . 1 . 2]" 2
111 1 13 ILE HG12 2 15 THR MG . . 5.090 4.429 3.727 4.941 . 0 0 "[ . 1 . 2]" 2
112 1 13 ILE HG13 2 15 THR MG . . 5.500 4.409 3.545 5.009 . 0 0 "[ . 1 . 2]" 2
113 1 24 LEU MD2 2 23 LEU HB3 . . 4.420 3.421 2.481 3.805 . 0 0 "[ . 1 . 2]" 2
114 1 23 LEU HB3 2 24 LEU MD2 . . 4.410 3.541 2.782 3.833 . 0 0 "[ . 1 . 2]" 2
115 1 23 LEU MD2 2 24 LEU HG . . 4.000 3.905 3.265 4.017 0.017 10 0 "[ . 1 . 2]" 2
116 1 24 LEU HG 2 23 LEU MD2 . . 4.000 3.809 3.053 4.010 0.010 18 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 42
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 13 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 17 MET 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 23 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 25 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 26 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 27 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 28 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 33 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 34 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 35 MET 0.000 0.000 . 0 "[ . 1 . 2]"
2 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 37 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 13 ILE O 1 16 GLY N . . 3.300 2.857 2.836 2.943 . 0 0 "[ . 1 . 2]" 3
2 2 13 ILE O 2 16 GLY N . . 3.300 2.862 2.840 2.948 . 0 0 "[ . 1 . 2]" 3
3 1 14 ALA O 1 17 MET N . . 3.300 2.713 2.708 2.730 . 0 0 "[ . 1 . 2]" 3
4 2 14 ALA O 2 17 MET N . . 3.300 2.712 2.708 2.730 . 0 0 "[ . 1 . 2]" 3
5 1 15 THR O 1 19 GLY N . . 3.300 3.052 2.928 3.124 . 0 0 "[ . 1 . 2]" 3
6 2 15 THR O 2 19 GLY N . . 3.300 3.016 2.880 3.111 . 0 0 "[ . 1 . 2]" 3
7 1 16 GLY O 1 20 ALA N . . 3.300 3.011 2.790 3.097 . 0 0 "[ . 1 . 2]" 3
8 2 16 GLY O 2 20 ALA N . . 3.300 3.007 2.771 3.078 . 0 0 "[ . 1 . 2]" 3
9 1 17 MET O 1 21 LEU N . . 3.300 3.133 3.009 3.161 . 0 0 "[ . 1 . 2]" 3
10 2 17 MET O 2 21 LEU N . . 3.300 3.133 3.007 3.157 . 0 0 "[ . 1 . 2]" 3
11 1 18 VAL O 1 22 LEU N . . 3.300 2.978 2.917 3.097 . 0 0 "[ . 1 . 2]" 3
12 2 18 VAL O 2 22 LEU N . . 3.300 2.957 2.912 3.097 . 0 0 "[ . 1 . 2]" 3
13 1 19 GLY O 1 23 LEU N . . 3.300 3.046 2.962 3.140 . 0 0 "[ . 1 . 2]" 3
14 2 19 GLY O 2 23 LEU N . . 3.300 3.027 2.965 3.115 . 0 0 "[ . 1 . 2]" 3
15 1 20 ALA O 1 24 LEU N . . 3.300 2.783 2.745 2.858 . 0 0 "[ . 1 . 2]" 3
16 2 20 ALA O 2 24 LEU N . . 3.300 2.778 2.742 2.859 . 0 0 "[ . 1 . 2]" 3
17 1 21 LEU O 1 25 LEU N . . 3.300 3.079 3.076 3.084 . 0 0 "[ . 1 . 2]" 3
18 2 21 LEU O 2 25 LEU N . . 3.300 3.080 3.076 3.088 . 0 0 "[ . 1 . 2]" 3
19 1 22 LEU O 1 26 VAL N . . 3.300 3.134 3.131 3.135 . 0 0 "[ . 1 . 2]" 3
20 2 22 LEU O 2 26 VAL N . . 3.300 3.134 3.132 3.136 . 0 0 "[ . 1 . 2]" 3
21 1 23 LEU O 1 27 VAL N . . 3.300 2.757 2.755 2.760 . 0 0 "[ . 1 . 2]" 3
22 2 23 LEU O 2 27 VAL N . . 3.300 2.757 2.754 2.761 . 0 0 "[ . 1 . 2]" 3
23 1 24 LEU O 1 28 ALA N . . 3.300 3.131 3.126 3.134 . 0 0 "[ . 1 . 2]" 3
24 2 24 LEU O 2 28 ALA N . . 3.300 3.130 3.127 3.136 . 0 0 "[ . 1 . 2]" 3
25 1 25 LEU O 1 29 LEU N . . 3.300 3.114 3.112 3.117 . 0 0 "[ . 1 . 2]" 3
26 2 25 LEU O 2 29 LEU N . . 3.300 3.114 3.111 3.117 . 0 0 "[ . 1 . 2]" 3
27 1 26 VAL O 1 30 GLY N . . 3.300 3.116 3.106 3.121 . 0 0 "[ . 1 . 2]" 3
28 2 26 VAL O 2 30 GLY N . . 3.300 3.116 3.107 3.121 . 0 0 "[ . 1 . 2]" 3
29 1 27 VAL O 1 31 ILE N . . 3.300 3.017 3.005 3.023 . 0 0 "[ . 1 . 2]" 3
30 2 27 VAL O 2 31 ILE N . . 3.300 3.018 3.004 3.024 . 0 0 "[ . 1 . 2]" 3
31 1 28 ALA O 1 32 GLY N . . 3.300 3.134 3.120 3.139 . 0 0 "[ . 1 . 2]" 3
32 2 28 ALA O 2 32 GLY N . . 3.300 3.135 3.120 3.140 . 0 0 "[ . 1 . 2]" 3
33 1 29 LEU O 1 33 LEU N . . 3.300 3.135 3.099 3.143 . 0 0 "[ . 1 . 2]" 3
34 2 29 LEU O 2 33 LEU N . . 3.300 3.134 3.098 3.142 . 0 0 "[ . 1 . 2]" 3
35 1 30 GLY O 1 34 PHE N . . 3.300 3.019 2.987 3.027 . 0 0 "[ . 1 . 2]" 3
36 2 30 GLY O 2 34 PHE N . . 3.300 3.020 2.988 3.027 . 0 0 "[ . 1 . 2]" 3
37 1 31 ILE O 1 35 MET N . . 3.300 3.037 3.035 3.038 . 0 0 "[ . 1 . 2]" 3
38 2 31 ILE O 2 35 MET N . . 3.300 3.037 3.036 3.039 . 0 0 "[ . 1 . 2]" 3
39 1 32 GLY O 1 36 ARG N . . 3.300 2.999 2.815 3.074 . 0 0 "[ . 1 . 2]" 3
40 2 32 GLY O 2 36 ARG N . . 3.300 3.010 2.778 3.076 . 0 0 "[ . 1 . 2]" 3
41 1 33 LEU O 1 37 ARG N . . 3.300 2.897 2.751 3.150 . 0 0 "[ . 1 . 2]" 3
42 2 33 LEU O 2 37 ARG N . . 3.300 2.934 2.751 3.156 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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