NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
480431 |
2k9y   |
16005 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k9y
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 544
_Distance_constraint_stats_list.Viol_count 589
_Distance_constraint_stats_list.Viol_total 1322.890
_Distance_constraint_stats_list.Viol_max 6.237
_Distance_constraint_stats_list.Viol_rms 0.1070
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.1321
_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 2 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 3 GLN 1.323 0.647 16 1 "[ . 1 .+ ]"
1 4 THR 0.959 0.647 16 1 "[ . 1 .+ ]"
1 5 LEU 0.747 0.503 16 1 "[ . 1 .+ ]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 8 GLU 3.633 0.829 16 2 "[ . 1 .+-]"
1 9 GLY 1.726 0.584 17 1 "[ . 1 . +]"
1 10 SER 0.521 0.521 17 1 "[ . 1 . +]"
1 11 GLY 1.571 0.740 17 1 "[ . 1 . +]"
1 12 ASN 1.939 0.740 17 2 "[ . 1 .-+]"
1 13 LEU 2.826 0.784 17 1 "[ . 1 . +]"
1 14 ALA 4.508 0.803 16 2 "[ . 1 .+-]"
1 15 VAL 1.269 0.203 17 0 "[ . 1 . ]"
1 16 ILE 0.175 0.143 16 0 "[ . 1 . ]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 18 GLY 1.944 0.803 16 1 "[ . 1 .+ ]"
1 19 VAL 0.253 0.124 17 0 "[ . 1 . ]"
1 20 ALA 0.689 0.436 17 0 "[ . 1 . ]"
1 21 VAL 1.009 0.112 16 0 "[ . 1 . ]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 23 VAL 0.804 0.436 17 0 "[ . 1 . ]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 25 LEU 1.267 0.587 17 1 "[ . 1 . +]"
1 26 LEU 3.872 0.789 17 2 "[ . 1 .-+]"
1 27 LEU 0.626 0.286 16 0 "[ . 1 . ]"
1 28 VAL 1.334 0.676 17 1 "[ . 1 . +]"
1 29 LEU 2.264 0.772 16 2 "[ . 1 .+-]"
1 30 ALA 0.355 0.286 16 0 "[ . 1 . ]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 32 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 33 GLY 0.629 0.431 17 0 "[ . 1 . ]"
1 34 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 35 PHE 3.551 0.693 17 1 "[ . 1 . +]"
1 36 ILE 3.510 0.526 16 1 "[ . 1 .+ ]"
1 37 HIS 13.954 6.237 17 2 "[ . 1 .-+]"
1 38 ARG 1.249 0.392 17 0 "[ . 1 . ]"
1 39 ARG 0.181 0.176 17 0 "[ . 1 . ]"
1 40 ARG 12.480 6.237 17 2 "[ . 1 .-+]"
1 41 LYS 0.077 0.039 12 0 "[ . 1 . ]"
2 2 PHE 0.073 0.073 17 0 "[ . 1 . ]"
2 3 GLN 1.227 0.373 16 0 "[ . 1 . ]"
2 4 THR 0.537 0.320 16 0 "[ . 1 . ]"
2 5 LEU 0.832 0.459 16 0 "[ . 1 . ]"
2 6 SER 0.459 0.459 16 0 "[ . 1 . ]"
2 7 PRO 0.000 0.000 . 0 "[ . 1 . ]"
2 8 GLU 2.747 0.488 16 0 "[ . 1 . ]"
2 9 GLY 2.259 0.466 17 0 "[ . 1 . ]"
2 10 SER 0.000 0.000 . 0 "[ . 1 . ]"
2 11 GLY 1.258 0.571 16 2 "[ . 1 .+-]"
2 12 ASN 1.085 0.571 16 1 "[ . 1 .+ ]"
2 13 LEU 3.214 0.605 16 2 "[ . 1 .+-]"
2 14 ALA 3.979 0.824 17 2 "[ . 1 .-+]"
2 15 VAL 1.138 0.162 16 0 "[ . 1 . ]"
2 16 ILE 0.870 0.489 17 0 "[ . 1 . ]"
2 17 GLY 0.174 0.174 16 0 "[ . 1 . ]"
2 18 GLY 3.029 0.824 17 2 "[ . 1 .-+]"
2 19 VAL 0.504 0.377 17 0 "[ . 1 . ]"
2 20 ALA 0.842 0.377 17 0 "[ . 1 . ]"
2 21 VAL 1.812 0.749 16 1 "[ . 1 .+ ]"
2 22 GLY 0.127 0.127 16 0 "[ . 1 . ]"
2 23 VAL 0.699 0.339 17 0 "[ . 1 . ]"
2 24 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 25 LEU 0.660 0.384 17 0 "[ . 1 . ]"
2 26 LEU 3.250 0.791 16 2 "[ . 1 .+-]"
2 27 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 28 VAL 0.591 0.299 17 0 "[ . 1 . ]"
2 29 LEU 2.185 0.872 17 2 "[ . 1 .-+]"
2 30 ALA 0.026 0.014 6 0 "[ . 1 . ]"
2 31 GLY 0.000 0.000 . 0 "[ . 1 . ]"
2 32 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 33 GLY 0.614 0.588 16 1 "[ . 1 .+ ]"
2 34 PHE 0.000 0.000 . 0 "[ . 1 . ]"
2 35 PHE 2.790 0.335 17 0 "[ . 1 . ]"
2 36 ILE 2.882 0.588 16 1 "[ . 1 .+ ]"
2 37 HIS 8.635 4.079 16 2 "[ . 1 .+-]"
2 38 ARG 1.917 0.366 11 0 "[ . 1 . ]"
2 39 ARG 0.595 0.211 17 0 "[ . 1 . ]"
2 40 ARG 7.801 4.079 16 2 "[ . 1 .+-]"
2 41 LYS 0.324 0.082 16 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 23 VAL HA 1 26 LEU HB2 . . 4.460 3.212 2.560 3.353 . 0 0 "[ . 1 . ]" 1
2 2 23 VAL HA 2 26 LEU HB2 . . 4.460 3.198 2.553 3.348 . 0 0 "[ . 1 . ]" 1
3 1 27 LEU HA 1 27 LEU MD1 . . 3.960 3.774 3.748 3.954 . 0 0 "[ . 1 . ]" 1
4 2 27 LEU HA 2 27 LEU QD . . 3.250 2.689 2.266 2.766 . 0 0 "[ . 1 . ]" 1
5 1 25 LEU HA 1 25 LEU HG . . 4.170 3.010 2.382 3.698 . 0 0 "[ . 1 . ]" 1
6 2 25 LEU HA 2 25 LEU HG . . 4.170 2.927 2.581 3.656 . 0 0 "[ . 1 . ]" 1
7 1 25 LEU HA 1 25 LEU MD2 . . 3.960 2.550 2.035 3.923 . 0 0 "[ . 1 . ]" 1
8 2 25 LEU HA 2 25 LEU MD2 . . 3.960 2.310 2.029 2.654 . 0 0 "[ . 1 . ]" 1
9 1 25 LEU HB2 1 26 LEU H . . 4.750 2.591 2.412 3.423 . 0 0 "[ . 1 . ]" 1
10 2 25 LEU HB2 2 26 LEU H . . 4.750 2.602 2.429 3.571 . 0 0 "[ . 1 . ]" 1
11 1 22 GLY QA 1 25 LEU HB2 . . 4.580 3.127 1.997 3.376 . 0 0 "[ . 1 . ]" 1
12 2 22 GLY QA 2 25 LEU HB2 . . 4.580 3.125 2.416 3.366 . 0 0 "[ . 1 . ]" 1
13 1 32 VAL HA 1 35 PHE QB . . 4.260 2.611 2.018 3.905 . 0 0 "[ . 1 . ]" 1
14 2 32 VAL HA 2 35 PHE HB2 . . 4.320 3.047 2.129 3.953 . 0 0 "[ . 1 . ]" 1
15 1 19 VAL HA 1 19 VAL MG1 . . 3.320 2.336 2.249 2.700 . 0 0 "[ . 1 . ]" 1
16 2 19 VAL HA 2 19 VAL MG1 . . 3.320 2.341 2.252 2.658 . 0 0 "[ . 1 . ]" 1
17 1 15 VAL HA 1 15 VAL MG1 . . 3.690 2.307 2.264 2.671 . 0 0 "[ . 1 . ]" 1
18 2 15 VAL HA 2 15 VAL MG1 . . 3.690 2.264 2.156 2.275 . 0 0 "[ . 1 . ]" 1
19 1 29 LEU HA 1 32 VAL HB . . 4.360 3.096 2.603 4.259 . 0 0 "[ . 1 . ]" 1
20 2 29 LEU HA 2 32 VAL HB . . 4.360 3.092 2.579 3.256 . 0 0 "[ . 1 . ]" 1
21 1 29 LEU HA 1 29 LEU MD1 . . 3.050 2.292 2.011 3.822 0.772 16 2 "[ . 1 .+-]" 1
22 2 29 LEU HA 2 29 LEU MD1 . . 3.050 2.287 1.996 3.922 0.872 17 2 "[ . 1 .-+]" 1
23 1 37 HIS HA 1 38 ARG HA . . 4.780 4.673 4.156 4.906 0.126 10 0 "[ . 1 . ]" 1
24 2 37 HIS HA 2 38 ARG HA . . 4.780 4.793 4.574 4.897 0.117 6 0 "[ . 1 . ]" 1
25 1 38 ARG HA 1 38 ARG QD . . 3.670 3.691 3.493 4.062 0.392 17 0 "[ . 1 . ]" 1
26 2 38 ARG HA 2 38 ARG QD . . 3.670 3.443 1.970 3.976 0.306 16 0 "[ . 1 . ]" 1
27 1 13 LEU HA 1 13 LEU MD1 . . 3.420 2.019 1.928 3.014 . 0 0 "[ . 1 . ]" 1
28 2 13 LEU HA 2 13 LEU MD1 . . 3.420 2.069 1.958 3.080 . 0 0 "[ . 1 . ]" 1
29 1 13 LEU HA 1 16 ILE H . . 4.400 3.611 2.906 3.693 . 0 0 "[ . 1 . ]" 1
30 2 13 LEU HA 2 16 ILE H . . 4.400 3.679 3.644 4.021 . 0 0 "[ . 1 . ]" 1
31 1 13 LEU HA 1 16 ILE HB . . 4.500 4.444 4.164 4.510 0.010 11 0 "[ . 1 . ]" 1
32 2 13 LEU HA 2 16 ILE HB . . 4.500 4.482 4.318 4.989 0.489 17 0 "[ . 1 . ]" 1
33 1 26 LEU HA 1 29 LEU HB2 . . 3.520 2.952 2.226 3.140 . 0 0 "[ . 1 . ]" 1
34 2 26 LEU HA 2 29 LEU HB2 . . 3.520 3.006 2.887 3.150 . 0 0 "[ . 1 . ]" 1
35 1 27 LEU QB 1 28 VAL H . . 3.960 2.597 2.549 2.947 . 0 0 "[ . 1 . ]" 1
36 2 27 LEU HB3 2 28 VAL H . . 4.590 2.640 2.591 2.831 . 0 0 "[ . 1 . ]" 1
37 1 13 LEU HB2 1 16 ILE HG13 . . 5.200 5.042 4.701 5.343 0.143 16 0 "[ . 1 . ]" 1
38 2 13 LEU HB2 2 16 ILE QG . . 5.200 4.911 4.831 5.305 0.105 16 0 "[ . 1 . ]" 1
39 1 25 LEU HA 1 28 VAL MG2 . . 4.930 2.679 2.338 4.264 . 0 0 "[ . 1 . ]" 1
40 2 25 LEU HA 2 28 VAL MG2 . . 4.930 2.646 2.324 4.293 . 0 0 "[ . 1 . ]" 1
41 1 28 VAL H 1 28 VAL MG2 . . 4.030 2.216 2.012 2.519 . 0 0 "[ . 1 . ]" 1
42 2 28 VAL H 2 28 VAL MG2 . . 4.030 2.244 2.028 2.466 . 0 0 "[ . 1 . ]" 1
43 1 18 GLY QA 1 21 VAL MG1 . . 4.500 4.536 4.097 4.612 0.112 16 0 "[ . 1 . ]" 1
44 2 18 GLY QA 2 21 VAL MG1 . . 4.500 4.599 4.503 5.249 0.749 16 1 "[ . 1 .+ ]" 1
45 1 25 LEU HA 1 28 VAL MG1 . . 4.930 4.467 4.266 5.517 0.587 17 1 "[ . 1 . +]" 1
46 2 25 LEU HA 2 28 VAL MG1 . . 4.930 4.360 3.792 4.528 . 0 0 "[ . 1 . ]" 1
47 1 28 VAL H 1 28 VAL MG1 . . 4.030 3.770 3.763 3.834 . 0 0 "[ . 1 . ]" 1
48 2 28 VAL H 2 28 VAL MG1 . . 4.030 3.752 3.626 3.765 . 0 0 "[ . 1 . ]" 1
49 1 36 ILE HA 1 36 ILE MD . . 4.090 3.266 1.984 4.218 0.128 17 0 "[ . 1 . ]" 1
50 2 36 ILE HA 2 36 ILE MD . . 4.090 3.480 2.958 3.990 . 0 0 "[ . 1 . ]" 1
51 1 11 GLY QA 1 13 LEU HB2 . . 4.790 4.726 4.086 5.077 0.287 16 0 "[ . 1 . ]" 1
52 2 11 GLY QA 2 13 LEU HB2 . . 4.790 4.525 4.192 5.344 0.554 17 1 "[ . 1 . +]" 1
53 1 25 LEU HA 1 25 LEU MD1 . . 3.960 3.406 2.051 3.958 . 0 0 "[ . 1 . ]" 1
54 2 25 LEU HA 2 25 LEU MD1 . . 3.960 3.735 2.534 3.946 . 0 0 "[ . 1 . ]" 1
55 1 36 ILE HA 1 36 ILE HG12 . . 3.920 3.319 2.759 3.662 . 0 0 "[ . 1 . ]" 1
56 2 36 ILE HA 2 36 ILE HG12 . . 3.920 3.254 2.573 3.589 . 0 0 "[ . 1 . ]" 1
57 1 16 ILE HA 1 16 ILE MG . . 3.720 2.283 2.264 2.472 . 0 0 "[ . 1 . ]" 1
58 2 16 ILE HA 2 16 ILE MG . . 3.720 2.301 2.267 2.621 . 0 0 "[ . 1 . ]" 1
59 1 29 LEU HA 1 32 VAL QG . . 4.060 3.573 2.466 3.797 . 0 0 "[ . 1 . ]" 1
60 2 29 LEU HA 2 32 VAL QG . . 4.060 3.662 2.921 3.796 . 0 0 "[ . 1 . ]" 1
61 1 19 VAL HB 1 20 ALA HA . . 4.380 4.166 4.084 4.504 0.124 17 0 "[ . 1 . ]" 1
62 2 19 VAL HB 2 20 ALA HA . . 4.380 4.190 4.094 4.757 0.377 17 0 "[ . 1 . ]" 1
63 1 20 ALA HA 1 23 VAL HB . . 4.380 3.198 2.723 3.288 . 0 0 "[ . 1 . ]" 1
64 2 20 ALA HA 2 23 VAL HB . . 4.380 3.160 2.505 3.248 . 0 0 "[ . 1 . ]" 1
65 1 35 PHE HA 1 35 PHE QD . . 4.200 2.106 1.962 2.626 . 0 0 "[ . 1 . ]" 1
66 2 35 PHE HA 2 35 PHE QD . . 4.200 2.125 1.940 2.665 . 0 0 "[ . 1 . ]" 1
67 1 35 PHE HA 1 35 PHE QE . . 4.290 4.361 4.216 4.983 0.693 17 1 "[ . 1 . +]" 1
68 2 35 PHE HA 2 35 PHE QE . . 4.290 4.310 4.086 4.625 0.335 17 0 "[ . 1 . ]" 1
69 1 35 PHE HA 1 36 ILE HA . . 4.570 4.580 4.092 4.700 0.130 2 0 "[ . 1 . ]" 1
70 2 35 PHE HA 2 36 ILE HA . . 4.570 4.647 4.409 4.824 0.254 16 0 "[ . 1 . ]" 1
71 1 21 VAL HA 1 21 VAL MG2 . . 3.100 2.383 2.246 2.430 . 0 0 "[ . 1 . ]" 1
72 2 21 VAL HA 2 21 VAL MG2 . . 3.100 2.412 2.324 2.726 . 0 0 "[ . 1 . ]" 1
73 1 26 LEU HA 1 26 LEU MD1 . . 3.080 2.982 2.874 3.869 0.789 17 1 "[ . 1 . +]" 1
74 2 26 LEU HA 2 26 LEU MD1 . . 3.080 3.000 2.856 3.871 0.791 16 2 "[ . 1 .+-]" 1
75 1 24 VAL HA 1 27 LEU QB . . 4.260 2.805 2.700 2.897 . 0 0 "[ . 1 . ]" 1
76 2 24 VAL HA 2 27 LEU HB2 . . 4.900 3.172 2.977 3.766 . 0 0 "[ . 1 . ]" 1
77 1 33 GLY QA 1 36 ILE MG . . 4.080 2.865 1.864 4.130 0.050 7 0 "[ . 1 . ]" 1
78 2 33 GLY QA 2 36 ILE MG . . 4.080 3.159 2.425 4.668 0.588 16 1 "[ . 1 .+ ]" 1
79 1 15 VAL HA 1 15 VAL MG2 . . 3.690 2.378 2.259 2.405 . 0 0 "[ . 1 . ]" 1
80 2 15 VAL HA 2 15 VAL MG2 . . 3.690 2.485 2.373 3.269 . 0 0 "[ . 1 . ]" 1
81 1 14 ALA MB 1 15 VAL MG1 . . 4.890 4.965 4.944 5.093 0.203 17 0 "[ . 1 . ]" 1
82 2 14 ALA MB 2 15 VAL MG1 . . 4.890 4.818 3.649 4.957 0.067 13 0 "[ . 1 . ]" 1
83 1 14 ALA MB 1 15 VAL MG2 . . 4.890 3.277 3.119 3.324 . 0 0 "[ . 1 . ]" 1
84 2 14 ALA MB 2 15 VAL MG2 . . 4.890 3.359 3.210 4.039 . 0 0 "[ . 1 . ]" 1
85 1 29 LEU H 1 29 LEU HG . . 4.180 3.720 2.504 3.881 . 0 0 "[ . 1 . ]" 1
86 2 29 LEU H 2 29 LEU HG . . 4.180 3.722 2.187 3.885 . 0 0 "[ . 1 . ]" 1
87 1 13 LEU HA 1 13 LEU MD2 . . 3.930 3.167 3.038 3.635 . 0 0 "[ . 1 . ]" 1
88 2 13 LEU HA 2 13 LEU MD2 . . 3.930 3.168 3.003 3.577 . 0 0 "[ . 1 . ]" 1
89 1 30 ALA HA 1 33 GLY H . . 4.020 3.875 3.715 4.057 0.037 17 0 "[ . 1 . ]" 1
90 2 30 ALA HA 2 33 GLY H . . 4.020 3.826 3.470 4.034 0.014 6 0 "[ . 1 . ]" 1
91 1 16 ILE HA 1 16 ILE HG13 . . 3.980 3.044 2.951 3.440 . 0 0 "[ . 1 . ]" 1
92 2 16 ILE HA 2 16 ILE QG . . 3.980 2.475 2.383 2.510 . 0 0 "[ . 1 . ]" 1
93 1 16 ILE HA 1 16 ILE HG12 . . 4.010 2.661 2.632 2.937 . 0 0 "[ . 1 . ]" 1
94 1 34 PHE HA 1 34 PHE QE . . 5.000 4.776 4.522 4.878 . 0 0 "[ . 1 . ]" 1
95 2 34 PHE HA 2 34 PHE QE . . 5.000 4.794 4.469 4.978 . 0 0 "[ . 1 . ]" 1
96 1 34 PHE HA 1 34 PHE QD . . 4.320 2.908 2.207 3.058 . 0 0 "[ . 1 . ]" 1
97 2 34 PHE HA 2 34 PHE QD . . 4.320 2.931 2.488 3.108 . 0 0 "[ . 1 . ]" 1
98 1 5 LEU HA 1 5 LEU MD2 . . 3.460 3.045 2.321 3.963 0.503 16 1 "[ . 1 .+ ]" 1
99 2 5 LEU HA 2 5 LEU MD2 . . 3.460 2.982 2.003 3.510 0.050 3 0 "[ . 1 . ]" 1
100 1 39 ARG HA 1 39 ARG QD . . 3.950 3.386 2.365 4.126 0.176 17 0 "[ . 1 . ]" 1
101 2 39 ARG HA 2 39 ARG QD . . 3.950 3.393 2.144 4.161 0.211 17 0 "[ . 1 . ]" 1
102 1 13 LEU HB2 1 14 ALA MB . . 4.240 4.376 4.313 5.024 0.784 17 1 "[ . 1 . +]" 1
103 2 13 LEU HB2 2 14 ALA MB . . 4.240 4.344 4.234 4.845 0.605 16 1 "[ . 1 .+ ]" 1
104 1 8 GLU HA 1 8 GLU HG2 . . 3.640 3.264 2.507 3.941 0.301 16 0 "[ . 1 . ]" 1
105 2 8 GLU HA 2 8 GLU QG . . 3.640 2.913 2.487 3.328 . 0 0 "[ . 1 . ]" 1
106 1 8 GLU HA 1 8 GLU HG3 . . 3.730 3.716 3.569 3.828 0.098 17 0 "[ . 1 . ]" 1
107 1 41 LYS HA 1 41 LYS QD . . 4.710 3.637 2.197 4.253 . 0 0 "[ . 1 . ]" 1
108 2 41 LYS HA 2 41 LYS QD . . 4.710 3.805 2.263 4.445 . 0 0 "[ . 1 . ]" 1
109 1 40 ARG HA 1 40 ARG QD . . 3.900 3.649 2.204 4.175 0.275 13 0 "[ . 1 . ]" 1
110 2 40 ARG HA 2 40 ARG QD . . 3.900 3.581 2.019 4.204 0.304 16 0 "[ . 1 . ]" 1
111 1 5 LEU HA 1 6 SER HA . . 4.690 4.423 4.307 4.572 . 0 0 "[ . 1 . ]" 1
112 2 5 LEU HA 2 6 SER HA . . 4.690 4.419 4.294 4.681 . 0 0 "[ . 1 . ]" 1
113 1 12 ASN HA 1 12 ASN HD22 . . 4.430 4.039 3.481 4.418 . 0 0 "[ . 1 . ]" 1
114 2 12 ASN HA 2 12 ASN HD22 . . 4.430 4.090 3.488 4.590 0.160 17 0 "[ . 1 . ]" 1
115 1 12 ASN HA 1 15 VAL H . . 4.500 3.761 3.587 4.183 . 0 0 "[ . 1 . ]" 1
116 2 12 ASN HA 2 15 VAL H . . 4.500 4.007 3.655 4.662 0.162 16 0 "[ . 1 . ]" 1
117 1 12 ASN HA 1 14 ALA H . . 5.000 3.812 3.189 4.284 . 0 0 "[ . 1 . ]" 1
118 2 12 ASN HA 2 14 ALA H . . 5.000 4.021 3.255 4.717 . 0 0 "[ . 1 . ]" 1
119 1 12 ASN HA 1 13 LEU H . . 4.000 3.458 3.380 3.542 . 0 0 "[ . 1 . ]" 1
120 2 12 ASN HA 2 13 LEU H . . 4.000 3.394 2.530 3.521 . 0 0 "[ . 1 . ]" 1
121 1 29 LEU H 1 30 ALA H . . 4.010 2.813 2.728 3.192 . 0 0 "[ . 1 . ]" 1
122 2 29 LEU H 2 30 ALA H . . 4.010 2.780 2.432 2.834 . 0 0 "[ . 1 . ]" 1
123 1 27 LEU HA 1 30 ALA H . . 3.890 3.654 3.389 4.176 0.286 16 0 "[ . 1 . ]" 1
124 2 27 LEU HA 2 30 ALA H . . 3.890 3.628 3.248 3.807 . 0 0 "[ . 1 . ]" 1
125 1 30 ALA H 1 30 ALA MB . . 3.520 2.133 2.036 2.240 . 0 0 "[ . 1 . ]" 1
126 2 30 ALA H 2 30 ALA MB . . 3.520 2.153 2.042 2.400 . 0 0 "[ . 1 . ]" 1
127 1 29 LEU HB3 1 30 ALA H . . 4.270 3.550 3.264 4.092 . 0 0 "[ . 1 . ]" 1
128 2 29 LEU HB3 2 30 ALA H . . 4.270 3.482 3.370 3.701 . 0 0 "[ . 1 . ]" 1
129 1 23 VAL HA 1 26 LEU H . . 4.200 3.552 2.929 3.654 . 0 0 "[ . 1 . ]" 1
130 2 23 VAL HA 2 26 LEU H . . 4.200 3.558 3.205 3.664 . 0 0 "[ . 1 . ]" 1
131 1 23 VAL H 1 26 LEU H . . 4.900 4.894 4.428 4.978 0.078 17 0 "[ . 1 . ]" 1
132 2 23 VAL H 2 26 LEU H . . 4.900 4.916 4.812 4.941 0.041 8 0 "[ . 1 . ]" 1
133 1 25 LEU H 1 26 LEU H . . 4.180 2.783 2.534 2.855 . 0 0 "[ . 1 . ]" 1
134 2 25 LEU H 2 26 LEU H . . 4.180 2.800 2.756 2.856 . 0 0 "[ . 1 . ]" 1
135 1 26 LEU H 1 26 LEU MD1 . . 4.150 4.177 3.381 4.233 0.083 4 0 "[ . 1 . ]" 1
136 2 26 LEU H 2 26 LEU MD1 . . 4.150 4.152 3.441 4.237 0.087 8 0 "[ . 1 . ]" 1
137 1 26 LEU H 1 26 LEU HB3 . . 3.670 2.809 2.632 3.547 . 0 0 "[ . 1 . ]" 1
138 2 26 LEU H 2 26 LEU HB3 . . 3.670 2.865 2.765 3.531 . 0 0 "[ . 1 . ]" 1
139 1 26 LEU H 1 26 LEU HB2 . . 3.280 2.262 2.241 2.278 . 0 0 "[ . 1 . ]" 1
140 2 26 LEU H 2 26 LEU HB2 . . 3.280 2.271 2.251 2.362 . 0 0 "[ . 1 . ]" 1
141 1 23 VAL H 1 23 VAL MG1 . . 3.940 3.763 3.706 3.802 . 0 0 "[ . 1 . ]" 1
142 2 23 VAL H 2 23 VAL MG1 . . 3.940 3.750 3.645 3.766 . 0 0 "[ . 1 . ]" 1
143 1 20 ALA HA 1 23 VAL H . . 4.320 3.695 3.076 3.773 . 0 0 "[ . 1 . ]" 1
144 2 20 ALA HA 2 23 VAL H . . 4.320 3.702 3.335 3.753 . 0 0 "[ . 1 . ]" 1
145 1 23 VAL H 1 23 VAL MG2 . . 3.660 2.284 2.196 2.338 . 0 0 "[ . 1 . ]" 1
146 2 23 VAL H 2 23 VAL MG2 . . 3.660 2.305 2.239 2.368 . 0 0 "[ . 1 . ]" 1
147 1 23 VAL H 1 23 VAL HB . . 3.650 2.489 2.208 2.516 . 0 0 "[ . 1 . ]" 1
148 2 23 VAL H 2 23 VAL HB . . 3.650 2.466 2.110 2.518 . 0 0 "[ . 1 . ]" 1
149 1 22 GLY H 1 23 VAL H . . 4.200 2.793 2.419 2.829 . 0 0 "[ . 1 . ]" 1
150 2 22 GLY H 2 23 VAL H . . 4.200 2.770 2.280 2.827 . 0 0 "[ . 1 . ]" 1
151 1 32 VAL HB 1 33 GLY H . . 4.140 3.023 2.578 3.887 . 0 0 "[ . 1 . ]" 1
152 2 32 VAL HB 2 33 GLY H . . 4.140 2.893 2.462 3.242 . 0 0 "[ . 1 . ]" 1
153 1 32 VAL QG 1 33 GLY H . . 4.750 3.349 2.429 3.546 . 0 0 "[ . 1 . ]" 1
154 2 32 VAL QG 2 33 GLY H . . 4.750 3.382 3.263 3.538 . 0 0 "[ . 1 . ]" 1
155 1 32 VAL H 1 33 GLY H . . 3.730 2.684 2.441 2.844 . 0 0 "[ . 1 . ]" 1
156 2 32 VAL H 2 33 GLY H . . 3.730 2.751 2.642 3.109 . 0 0 "[ . 1 . ]" 1
157 1 20 ALA H 1 20 ALA MB . . 3.590 2.130 2.102 2.303 . 0 0 "[ . 1 . ]" 1
158 2 20 ALA H 2 20 ALA MB . . 3.590 2.124 2.111 2.149 . 0 0 "[ . 1 . ]" 1
159 1 20 ALA H 1 21 VAL H . . 4.490 3.015 2.755 3.053 . 0 0 "[ . 1 . ]" 1
160 2 20 ALA H 2 21 VAL H . . 4.490 3.017 2.609 3.135 . 0 0 "[ . 1 . ]" 1
161 1 19 VAL HB 1 20 ALA H . . 3.990 2.326 2.288 2.579 . 0 0 "[ . 1 . ]" 1
162 2 19 VAL HB 2 20 ALA H . . 3.990 2.339 2.149 2.980 . 0 0 "[ . 1 . ]" 1
163 1 25 LEU H 1 25 LEU HB2 . . 4.040 2.403 2.152 2.622 . 0 0 "[ . 1 . ]" 1
164 2 25 LEU H 2 25 LEU HB2 . . 4.040 2.398 2.096 2.606 . 0 0 "[ . 1 . ]" 1
165 1 22 GLY QA 1 25 LEU H . . 4.970 3.627 3.103 3.777 . 0 0 "[ . 1 . ]" 1
166 2 22 GLY QA 2 25 LEU H . . 4.970 3.613 2.907 3.786 . 0 0 "[ . 1 . ]" 1
167 1 24 VAL HB 1 25 LEU H . . 4.050 2.357 2.217 2.581 . 0 0 "[ . 1 . ]" 1
168 2 24 VAL HB 2 25 LEU H . . 4.050 2.403 2.201 3.122 . 0 0 "[ . 1 . ]" 1
169 1 25 LEU H 1 25 LEU HB3 . . 4.040 3.492 2.502 3.585 . 0 0 "[ . 1 . ]" 1
170 2 25 LEU H 2 25 LEU HB3 . . 4.040 3.493 2.787 3.586 . 0 0 "[ . 1 . ]" 1
171 1 25 LEU H 1 25 LEU HG . . 4.010 2.834 1.992 4.507 0.497 17 0 "[ . 1 . ]" 1
172 2 25 LEU H 2 25 LEU HG . . 4.010 2.595 2.039 4.394 0.384 17 0 "[ . 1 . ]" 1
173 1 23 VAL H 1 24 VAL H . . 4.270 2.588 2.455 2.623 . 0 0 "[ . 1 . ]" 1
174 2 23 VAL H 2 24 VAL H . . 4.270 2.624 2.580 2.931 . 0 0 "[ . 1 . ]" 1
175 1 24 VAL H 1 25 LEU H . . 4.150 2.828 2.703 2.919 . 0 0 "[ . 1 . ]" 1
176 2 24 VAL H 2 25 LEU H . . 4.150 2.866 2.761 3.120 . 0 0 "[ . 1 . ]" 1
177 1 24 VAL H 1 24 VAL HB . . 3.500 2.681 2.480 2.703 . 0 0 "[ . 1 . ]" 1
178 2 24 VAL H 2 24 VAL HB . . 3.500 2.668 2.411 2.708 . 0 0 "[ . 1 . ]" 1
179 1 24 VAL H 1 24 VAL MG1 . . 4.060 3.759 3.752 3.851 . 0 0 "[ . 1 . ]" 1
180 2 24 VAL H 2 24 VAL MG1 . . 4.060 3.759 3.751 3.836 . 0 0 "[ . 1 . ]" 1
181 1 24 VAL H 1 24 VAL MG2 . . 3.510 2.051 2.036 2.068 . 0 0 "[ . 1 . ]" 1
182 2 24 VAL H 2 24 VAL MG2 . . 3.510 2.081 2.037 2.434 . 0 0 "[ . 1 . ]" 1
183 1 29 LEU H 1 29 LEU MD1 . . 4.350 3.576 3.465 3.618 . 0 0 "[ . 1 . ]" 1
184 2 29 LEU H 2 29 LEU MD1 . . 4.350 3.565 3.381 3.650 . 0 0 "[ . 1 . ]" 1
185 1 28 VAL HB 1 29 LEU H . . 4.410 2.250 2.032 2.898 . 0 0 "[ . 1 . ]" 1
186 2 28 VAL HB 2 29 LEU H . . 4.410 2.312 2.184 2.903 . 0 0 "[ . 1 . ]" 1
187 1 29 LEU H 1 29 LEU MD2 . . 4.410 2.171 1.945 3.847 . 0 0 "[ . 1 . ]" 1
188 2 29 LEU H 2 29 LEU MD2 . . 4.410 2.161 1.945 4.126 . 0 0 "[ . 1 . ]" 1
189 1 29 LEU H 1 29 LEU HB3 . . 3.960 3.561 3.550 3.663 . 0 0 "[ . 1 . ]" 1
190 2 29 LEU H 2 29 LEU HB3 . . 3.960 3.551 3.507 3.556 . 0 0 "[ . 1 . ]" 1
191 2 27 LEU HB2 2 28 VAL H . . 4.590 3.727 3.686 4.078 . 0 0 "[ . 1 . ]" 1
192 1 28 VAL H 1 28 VAL HB . . 3.820 2.532 2.400 2.568 . 0 0 "[ . 1 . ]" 1
193 2 28 VAL H 2 28 VAL HB . . 3.820 2.505 2.189 2.557 . 0 0 "[ . 1 . ]" 1
194 1 20 ALA MB 1 21 VAL H . . 3.810 2.197 2.105 2.842 . 0 0 "[ . 1 . ]" 1
195 2 20 ALA MB 2 21 VAL H . . 3.810 2.169 2.109 2.556 . 0 0 "[ . 1 . ]" 1
196 1 21 VAL H 1 21 VAL HB . . 3.660 2.521 2.337 2.547 . 0 0 "[ . 1 . ]" 1
197 2 21 VAL H 2 21 VAL HB . . 3.660 2.548 2.523 2.731 . 0 0 "[ . 1 . ]" 1
198 1 21 VAL H 1 21 VAL MG1 . . 4.370 3.762 3.761 3.764 . 0 0 "[ . 1 . ]" 1
199 2 21 VAL H 2 21 VAL MG1 . . 4.370 3.762 3.680 3.832 . 0 0 "[ . 1 . ]" 1
200 1 18 GLY QA 1 21 VAL H . . 4.800 4.290 3.504 4.361 . 0 0 "[ . 1 . ]" 1
201 2 18 GLY QA 2 21 VAL H . . 4.800 4.304 4.044 4.345 . 0 0 "[ . 1 . ]" 1
202 1 21 VAL H 1 21 VAL MG2 . . 3.630 2.112 2.037 2.275 . 0 0 "[ . 1 . ]" 1
203 2 21 VAL H 2 21 VAL MG2 . . 3.630 2.087 1.911 2.171 . 0 0 "[ . 1 . ]" 1
204 1 21 VAL H 1 22 GLY H . . 3.710 2.783 2.306 2.858 . 0 0 "[ . 1 . ]" 1
205 2 21 VAL H 2 22 GLY H . . 3.710 2.803 2.545 2.848 . 0 0 "[ . 1 . ]" 1
206 1 19 VAL H 1 19 VAL MG2 . . 4.100 2.278 2.110 2.392 . 0 0 "[ . 1 . ]" 1
207 2 19 VAL H 2 19 VAL MG2 . . 4.100 2.296 2.073 2.587 . 0 0 "[ . 1 . ]" 1
208 1 19 VAL H 1 19 VAL HB . . 3.870 2.533 2.482 2.572 . 0 0 "[ . 1 . ]" 1
209 2 19 VAL H 2 19 VAL HB . . 3.870 2.514 2.256 2.564 . 0 0 "[ . 1 . ]" 1
210 1 19 VAL H 1 19 VAL MG1 . . 4.100 3.785 3.772 3.880 . 0 0 "[ . 1 . ]" 1
211 2 19 VAL H 2 19 VAL MG1 . . 4.100 3.767 3.621 3.797 . 0 0 "[ . 1 . ]" 1
212 1 30 ALA MB 1 31 GLY H . . 3.890 2.191 1.913 3.212 . 0 0 "[ . 1 . ]" 1
213 2 30 ALA MB 2 31 GLY H . . 3.890 2.151 1.980 2.826 . 0 0 "[ . 1 . ]" 1
214 1 21 VAL HB 1 22 GLY H . . 4.070 2.518 2.421 3.139 . 0 0 "[ . 1 . ]" 1
215 2 21 VAL HB 2 22 GLY H . . 4.070 2.548 2.425 3.513 . 0 0 "[ . 1 . ]" 1
216 1 21 VAL MG1 1 22 GLY H . . 4.200 3.375 3.296 3.920 . 0 0 "[ . 1 . ]" 1
217 2 21 VAL MG1 2 22 GLY H . . 4.200 3.407 3.292 4.327 0.127 16 0 "[ . 1 . ]" 1
218 1 21 VAL MG2 1 22 GLY H . . 4.160 3.827 3.789 3.988 . 0 0 "[ . 1 . ]" 1
219 2 21 VAL MG2 2 22 GLY H . . 4.160 3.833 3.790 4.143 . 0 0 "[ . 1 . ]" 1
220 1 32 VAL H 1 32 VAL HB . . 3.970 2.597 2.165 2.687 . 0 0 "[ . 1 . ]" 1
221 2 32 VAL H 2 32 VAL HB . . 3.970 2.634 2.207 2.709 . 0 0 "[ . 1 . ]" 1
222 1 29 LEU HA 1 32 VAL H . . 4.800 4.245 3.175 4.456 . 0 0 "[ . 1 . ]" 1
223 2 29 LEU HA 2 32 VAL H . . 4.800 4.332 3.442 4.583 . 0 0 "[ . 1 . ]" 1
224 1 32 VAL H 1 32 VAL QG . . 3.930 2.135 1.913 2.623 . 0 0 "[ . 1 . ]" 1
225 2 32 VAL H 2 32 VAL QG . . 3.930 2.082 1.657 2.247 . 0 0 "[ . 1 . ]" 1
226 1 31 GLY H 1 32 VAL H . . 4.080 2.876 2.381 3.011 . 0 0 "[ . 1 . ]" 1
227 2 31 GLY H 2 32 VAL H . . 4.080 3.008 2.776 3.131 . 0 0 "[ . 1 . ]" 1
228 1 27 LEU H 1 27 LEU QB . . 3.490 2.173 2.146 2.241 . 0 0 "[ . 1 . ]" 1
229 2 27 LEU H 2 27 LEU HB3 . . 3.990 2.739 2.518 2.790 . 0 0 "[ . 1 . ]" 1
230 1 27 LEU H 1 27 LEU MD1 . . 4.170 4.046 3.469 4.133 . 0 0 "[ . 1 . ]" 1
231 2 27 LEU H 2 27 LEU QD . . 4.170 3.729 3.697 3.843 . 0 0 "[ . 1 . ]" 1
232 2 27 LEU H 2 27 LEU HB2 . . 3.990 2.295 2.248 2.605 . 0 0 "[ . 1 . ]" 1
233 1 27 LEU H 1 28 VAL H . . 3.900 2.694 2.661 2.761 . 0 0 "[ . 1 . ]" 1
234 2 27 LEU H 2 28 VAL H . . 3.900 2.706 2.659 2.842 . 0 0 "[ . 1 . ]" 1
235 1 24 VAL HA 1 27 LEU H . . 4.060 3.544 3.319 3.675 . 0 0 "[ . 1 . ]" 1
236 2 24 VAL HA 2 27 LEU H . . 4.060 3.555 3.457 3.637 . 0 0 "[ . 1 . ]" 1
237 1 27 LEU H 1 27 LEU MD2 . . 4.220 4.229 4.031 4.253 0.033 10 0 "[ . 1 . ]" 1
238 1 5 LEU QB 1 6 SER H . . 4.050 3.140 1.947 3.968 . 0 0 "[ . 1 . ]" 1
239 2 5 LEU QB 2 6 SER H . . 4.050 2.982 1.956 4.009 . 0 0 "[ . 1 . ]" 1
240 1 6 SER H 1 6 SER QB . . 3.540 2.533 2.114 3.124 . 0 0 "[ . 1 . ]" 1
241 2 6 SER H 2 6 SER QB . . 3.540 2.714 2.156 3.253 . 0 0 "[ . 1 . ]" 1
242 1 5 LEU HA 1 6 SER H . . 3.100 2.403 2.138 3.004 . 0 0 "[ . 1 . ]" 1
243 2 5 LEU HA 2 6 SER H . . 3.100 2.570 2.139 3.559 0.459 16 0 "[ . 1 . ]" 1
244 1 14 ALA HA 1 18 GLY H . . 4.680 4.734 4.676 5.483 0.803 16 1 "[ . 1 .+ ]" 1
245 2 14 ALA HA 2 18 GLY H . . 4.680 4.758 4.677 5.504 0.824 17 2 "[ . 1 .-+]" 1
246 1 17 GLY H 1 18 GLY H . . 4.250 2.755 2.644 2.774 . 0 0 "[ . 1 . ]" 1
247 2 17 GLY H 2 18 GLY H . . 4.250 2.707 2.315 2.766 . 0 0 "[ . 1 . ]" 1
248 1 13 LEU H 1 14 ALA H . . 3.840 2.428 2.130 2.752 . 0 0 "[ . 1 . ]" 1
249 2 13 LEU H 2 14 ALA H . . 3.840 2.283 2.030 2.444 . 0 0 "[ . 1 . ]" 1
250 1 14 ALA H 1 14 ALA MB . . 3.100 2.209 2.083 2.448 . 0 0 "[ . 1 . ]" 1
251 2 14 ALA H 2 14 ALA MB . . 3.100 2.198 2.151 2.210 . 0 0 "[ . 1 . ]" 1
252 1 10 SER H 1 11 GLY H . . 3.700 2.563 1.899 4.221 0.521 17 1 "[ . 1 . +]" 1
253 2 10 SER H 2 11 GLY H . . 3.700 2.607 1.658 3.514 . 0 0 "[ . 1 . ]" 1
254 1 11 GLY H 1 12 ASN H . . 3.700 3.562 2.281 4.440 0.740 17 1 "[ . 1 . +]" 1
255 2 11 GLY H 2 12 ASN H . . 3.700 2.925 1.966 4.271 0.571 16 1 "[ . 1 .+ ]" 1
256 1 41 LYS H 1 41 LYS QD . . 4.520 3.715 2.327 4.511 . 0 0 "[ . 1 . ]" 1
257 2 41 LYS H 2 41 LYS QD . . 4.520 3.991 2.214 4.602 0.082 16 0 "[ . 1 . ]" 1
258 1 40 ARG HA 1 41 LYS H . . 3.470 2.466 2.153 3.494 0.024 6 0 "[ . 1 . ]" 1
259 2 40 ARG HA 2 41 LYS H . . 3.470 2.802 2.139 3.531 0.061 1 0 "[ . 1 . ]" 1
260 1 40 ARG H 1 41 LYS H . . 4.610 4.062 2.781 4.649 0.039 12 0 "[ . 1 . ]" 1
261 2 40 ARG H 2 41 LYS H . . 4.610 3.898 2.764 4.647 0.037 14 0 "[ . 1 . ]" 1
262 1 16 ILE H 1 16 ILE HB . . 3.860 2.631 2.612 2.639 . 0 0 "[ . 1 . ]" 1
263 2 16 ILE H 2 16 ILE HB . . 3.860 2.588 2.165 2.634 . 0 0 "[ . 1 . ]" 1
264 1 16 ILE H 1 16 ILE MD . . 4.670 3.456 3.365 3.687 . 0 0 "[ . 1 . ]" 1
265 2 16 ILE H 2 16 ILE MD . . 4.670 3.423 3.188 3.451 . 0 0 "[ . 1 . ]" 1
266 1 16 ILE H 1 16 ILE HG13 . . 4.560 1.914 1.896 2.020 . 0 0 "[ . 1 . ]" 1
267 2 16 ILE H 2 16 ILE QG . . 4.150 1.917 1.890 2.247 . 0 0 "[ . 1 . ]" 1
268 1 15 VAL HB 1 16 ILE H . . 4.100 3.024 2.738 3.094 . 0 0 "[ . 1 . ]" 1
269 2 15 VAL HB 2 16 ILE H . . 4.100 3.101 3.002 3.802 . 0 0 "[ . 1 . ]" 1
270 1 16 ILE H 1 16 ILE MG . . 3.920 3.769 3.761 3.820 . 0 0 "[ . 1 . ]" 1
271 2 16 ILE H 2 16 ILE MG . . 3.920 3.748 3.635 3.764 . 0 0 "[ . 1 . ]" 1
272 1 16 ILE H 1 17 GLY H . . 4.110 2.888 2.712 2.909 . 0 0 "[ . 1 . ]" 1
273 2 16 ILE H 2 17 GLY H . . 4.110 2.886 2.629 2.914 . 0 0 "[ . 1 . ]" 1
274 1 16 ILE H 1 16 ILE HG12 . . 4.150 3.246 3.069 3.378 . 0 0 "[ . 1 . ]" 1
275 1 4 THR H 1 4 THR MG . . 4.210 3.285 2.808 3.497 . 0 0 "[ . 1 . ]" 1
276 2 4 THR H 2 4 THR MG . . 4.210 3.213 2.496 3.501 . 0 0 "[ . 1 . ]" 1
277 1 3 GLN H 1 4 THR H . . 4.360 4.355 4.275 4.476 0.116 16 0 "[ . 1 . ]" 1
278 2 3 GLN H 2 4 THR H . . 4.360 4.354 4.280 4.498 0.138 17 0 "[ . 1 . ]" 1
279 1 3 GLN HA 1 4 THR H . . 3.200 2.443 2.178 2.703 . 0 0 "[ . 1 . ]" 1
280 2 3 GLN HA 2 4 THR H . . 3.200 2.505 2.164 2.697 . 0 0 "[ . 1 . ]" 1
281 1 39 ARG H 1 39 ARG QD . . 4.970 4.022 2.222 4.959 . 0 0 "[ . 1 . ]" 1
282 2 39 ARG H 2 39 ARG QD . . 4.970 4.117 2.359 5.157 0.187 16 0 "[ . 1 . ]" 1
283 1 39 ARG H 1 39 ARG QG . . 4.410 2.890 2.140 3.472 . 0 0 "[ . 1 . ]" 1
284 2 39 ARG H 2 39 ARG QG . . 4.410 2.649 1.936 3.402 . 0 0 "[ . 1 . ]" 1
285 1 17 GLY QA 1 20 ALA H . . 4.550 3.702 3.646 3.980 . 0 0 "[ . 1 . ]" 1
286 2 17 GLY QA 2 20 ALA H . . 4.550 3.702 3.348 4.299 . 0 0 "[ . 1 . ]" 1
287 1 37 HIS H 1 37 HIS HB3 . . 3.620 3.469 2.360 3.833 0.213 15 0 "[ . 1 . ]" 1
288 2 37 HIS H 2 37 HIS HB3 . . 3.620 3.482 2.915 3.779 0.159 5 0 "[ . 1 . ]" 1
289 1 37 HIS H 1 38 ARG H . . 3.850 2.606 1.869 3.645 . 0 0 "[ . 1 . ]" 1
290 2 37 HIS H 2 38 ARG H . . 3.850 2.455 1.882 4.216 0.366 11 0 "[ . 1 . ]" 1
291 1 36 ILE H 1 37 HIS H . . 4.090 2.149 1.732 2.370 . 0 0 "[ . 1 . ]" 1
292 2 36 ILE H 2 37 HIS H . . 4.090 2.270 1.747 2.848 . 0 0 "[ . 1 . ]" 1
293 1 33 GLY QA 1 36 ILE H . . 5.000 3.998 3.646 4.833 . 0 0 "[ . 1 . ]" 1
294 2 33 GLY QA 2 36 ILE H . . 5.000 4.101 3.611 4.986 . 0 0 "[ . 1 . ]" 1
295 1 36 ILE HB 1 37 HIS H . . 4.070 3.959 2.940 4.596 0.526 16 1 "[ . 1 .+ ]" 1
296 2 36 ILE HB 2 37 HIS H . . 4.070 3.921 2.386 4.156 0.086 5 0 "[ . 1 . ]" 1
297 1 37 HIS H 1 37 HIS HB2 . . 3.770 2.788 2.279 3.826 0.056 10 0 "[ . 1 . ]" 1
298 2 37 HIS H 2 37 HIS HB2 . . 3.770 2.903 2.302 3.853 0.083 9 0 "[ . 1 . ]" 1
299 1 34 PHE HA 1 37 HIS H . . 4.430 3.202 2.988 3.760 . 0 0 "[ . 1 . ]" 1
300 2 34 PHE HA 2 37 HIS H . . 4.430 3.468 3.028 4.300 . 0 0 "[ . 1 . ]" 1
301 1 12 ASN H 1 12 ASN HD22 . . 5.030 4.206 3.513 5.690 0.660 16 1 "[ . 1 .+ ]" 1
302 2 12 ASN H 2 12 ASN HD22 . . 5.030 3.994 3.331 4.789 . 0 0 "[ . 1 . ]" 1
303 1 3 GLN HA 1 3 GLN HE21 . . 5.550 3.927 2.222 5.219 . 0 0 "[ . 1 . ]" 1
304 2 3 GLN HA 2 3 GLN HE21 . . 5.550 4.105 2.355 5.514 . 0 0 "[ . 1 . ]" 1
305 1 10 SER H 1 10 SER QB . . 3.710 2.899 2.311 3.329 . 0 0 "[ . 1 . ]" 1
306 2 10 SER H 2 10 SER QB . . 3.710 2.743 2.302 3.227 . 0 0 "[ . 1 . ]" 1
307 1 9 GLY QA 1 10 SER H . . 3.510 2.276 2.111 2.738 . 0 0 "[ . 1 . ]" 1
308 2 9 GLY QA 2 10 SER H . . 3.510 2.266 2.112 2.871 . 0 0 "[ . 1 . ]" 1
309 1 14 ALA H 1 15 VAL H . . 3.870 2.610 2.586 2.634 . 0 0 "[ . 1 . ]" 1
310 2 14 ALA H 2 15 VAL H . . 3.870 2.656 2.612 2.920 . 0 0 "[ . 1 . ]" 1
311 1 15 VAL H 1 16 ILE H . . 3.850 2.732 2.714 2.957 . 0 0 "[ . 1 . ]" 1
312 2 15 VAL H 2 16 ILE H . . 3.850 2.736 2.713 2.882 . 0 0 "[ . 1 . ]" 1
313 1 15 VAL H 1 15 VAL MG2 . . 4.080 2.028 1.782 2.214 . 0 0 "[ . 1 . ]" 1
314 2 15 VAL H 2 15 VAL MG2 . . 4.080 2.028 1.789 2.102 . 0 0 "[ . 1 . ]" 1
315 1 15 VAL H 1 15 VAL HB . . 3.520 2.653 2.309 2.697 . 0 0 "[ . 1 . ]" 1
316 2 15 VAL H 2 15 VAL HB . . 3.520 2.793 2.692 3.540 0.020 16 0 "[ . 1 . ]" 1
317 1 15 VAL H 1 15 VAL MG1 . . 4.080 3.749 3.631 3.801 . 0 0 "[ . 1 . ]" 1
318 2 15 VAL H 2 15 VAL MG1 . . 4.080 3.614 2.416 3.756 . 0 0 "[ . 1 . ]" 1
319 1 14 ALA MB 1 15 VAL H . . 3.730 2.679 2.658 2.731 . 0 0 "[ . 1 . ]" 1
320 2 14 ALA MB 2 15 VAL H . . 3.730 2.694 2.640 2.977 . 0 0 "[ . 1 . ]" 1
321 1 34 PHE H 1 35 PHE H . . 4.770 2.303 2.150 2.761 . 0 0 "[ . 1 . ]" 1
322 2 34 PHE H 2 35 PHE H . . 4.770 2.335 2.161 2.658 . 0 0 "[ . 1 . ]" 1
323 1 8 GLU H 1 8 GLU HG2 . . 3.400 2.933 2.142 4.229 0.829 16 1 "[ . 1 .+ ]" 1
324 2 8 GLU H 2 8 GLU QG . . 3.400 2.829 2.374 3.888 0.488 16 0 "[ . 1 . ]" 1
325 1 8 GLU H 1 8 GLU HG3 . . 4.070 3.106 2.689 4.188 0.118 16 0 "[ . 1 . ]" 1
326 1 38 ARG H 1 38 ARG HB2 . . 4.140 3.186 2.295 3.652 . 0 0 "[ . 1 . ]" 1
327 2 38 ARG H 2 38 ARG HB2 . . 4.140 2.995 2.294 3.680 . 0 0 "[ . 1 . ]" 1
328 1 38 ARG H 1 38 ARG QD . . 5.830 3.890 1.946 4.989 . 0 0 "[ . 1 . ]" 1
329 2 38 ARG H 2 38 ARG QD . . 5.830 3.921 1.925 4.788 . 0 0 "[ . 1 . ]" 1
330 1 38 ARG H 1 38 ARG QG . . 4.170 2.528 2.034 3.322 . 0 0 "[ . 1 . ]" 1
331 2 38 ARG H 2 38 ARG QG . . 4.170 2.404 2.028 2.763 . 0 0 "[ . 1 . ]" 1
332 1 37 HIS HB3 1 38 ARG H . . 4.770 4.227 3.793 4.635 . 0 0 "[ . 1 . ]" 1
333 2 37 HIS HB3 2 38 ARG H . . 4.770 3.994 1.925 4.723 . 0 0 "[ . 1 . ]" 1
334 1 38 ARG H 1 38 ARG HB3 . . 4.140 2.923 2.279 3.686 . 0 0 "[ . 1 . ]" 1
335 2 38 ARG H 2 38 ARG HB3 . . 4.140 3.167 2.376 4.059 . 0 0 "[ . 1 . ]" 1
336 1 37 HIS HB2 1 38 ARG H . . 4.810 3.942 3.111 4.639 . 0 0 "[ . 1 . ]" 1
337 2 37 HIS HB2 2 38 ARG H . . 4.810 3.645 2.391 4.516 . 0 0 "[ . 1 . ]" 1
338 1 39 ARG H 1 40 ARG H . . 4.190 2.472 1.909 3.028 . 0 0 "[ . 1 . ]" 1
339 2 39 ARG H 2 40 ARG H . . 4.190 2.711 1.761 3.669 . 0 0 "[ . 1 . ]" 1
340 1 40 ARG H 1 40 ARG QD . . 5.220 3.383 2.132 4.993 . 0 0 "[ . 1 . ]" 1
341 2 40 ARG H 2 40 ARG QD . . 5.220 3.882 2.261 5.113 . 0 0 "[ . 1 . ]" 1
342 1 40 ARG H 1 40 ARG QG . . 4.490 2.686 2.168 3.852 . 0 0 "[ . 1 . ]" 1
343 2 40 ARG H 2 40 ARG QG . . 4.490 2.925 2.244 3.859 . 0 0 "[ . 1 . ]" 1
344 1 2 PHE HA 1 3 GLN H . . 3.260 2.185 2.072 2.247 . 0 0 "[ . 1 . ]" 1
345 2 2 PHE HA 2 3 GLN H . . 3.260 2.276 2.141 3.333 0.073 17 0 "[ . 1 . ]" 1
346 1 16 ILE HA 1 19 VAL H . . 4.220 3.920 3.453 3.988 . 0 0 "[ . 1 . ]" 1
347 2 16 ILE HA 2 19 VAL H . . 4.220 3.960 3.638 4.012 . 0 0 "[ . 1 . ]" 1
348 1 36 ILE H 1 36 ILE HG13 . . 4.730 4.337 2.846 4.752 0.022 16 0 "[ . 1 . ]" 1
349 2 36 ILE H 2 36 ILE HG13 . . 4.730 4.219 2.315 4.508 . 0 0 "[ . 1 . ]" 1
350 1 35 PHE QB 1 36 ILE H . . 4.350 3.210 2.882 3.983 . 0 0 "[ . 1 . ]" 1
351 2 35 PHE HB3 2 36 ILE H . . 4.350 3.516 2.831 4.395 0.045 9 0 "[ . 1 . ]" 1
352 1 36 ILE H 1 36 ILE MG . . 4.290 2.366 1.943 3.689 . 0 0 "[ . 1 . ]" 1
353 2 36 ILE H 2 36 ILE MG . . 4.290 2.314 2.016 3.725 . 0 0 "[ . 1 . ]" 1
354 1 35 PHE H 1 36 ILE H . . 4.380 2.678 2.544 3.425 . 0 0 "[ . 1 . ]" 1
355 2 35 PHE H 2 36 ILE H . . 4.380 2.645 2.544 3.364 . 0 0 "[ . 1 . ]" 1
356 1 36 ILE H 1 36 ILE HB . . 3.950 2.788 2.351 3.807 . 0 0 "[ . 1 . ]" 1
357 2 36 ILE H 2 36 ILE HB . . 3.950 2.667 2.259 3.080 . 0 0 "[ . 1 . ]" 1
358 1 33 GLY QA 1 36 ILE HB . . 5.000 4.150 3.131 5.431 0.431 17 0 "[ . 1 . ]" 1
359 2 33 GLY QA 2 36 ILE HB . . 5.000 4.057 3.012 4.644 . 0 0 "[ . 1 . ]" 1
360 2 35 PHE HB2 2 36 ILE H . . 4.410 3.999 3.196 4.331 . 0 0 "[ . 1 . ]" 1
361 1 16 ILE HB 1 17 GLY H . . 4.550 2.233 2.143 2.937 . 0 0 "[ . 1 . ]" 1
362 2 16 ILE HB 2 17 GLY H . . 4.550 2.256 2.166 3.021 . 0 0 "[ . 1 . ]" 1
363 1 14 ALA HA 1 17 GLY H . . 4.600 3.635 3.139 3.685 . 0 0 "[ . 1 . ]" 1
364 2 14 ALA HA 2 17 GLY H . . 4.600 3.651 3.517 3.690 . 0 0 "[ . 1 . ]" 1
365 1 16 ILE MD 1 17 GLY H . . 4.660 4.154 4.083 4.606 . 0 0 "[ . 1 . ]" 1
366 2 16 ILE MD 2 17 GLY H . . 4.660 4.175 4.093 4.834 0.174 16 0 "[ . 1 . ]" 1
367 1 32 VAL HA 1 35 PHE H . . 4.440 3.587 3.205 4.380 . 0 0 "[ . 1 . ]" 1
368 2 32 VAL HA 2 35 PHE H . . 4.440 3.391 3.170 3.590 . 0 0 "[ . 1 . ]" 1
369 1 35 PHE H 1 35 PHE QD . . 5.370 3.705 2.969 4.181 . 0 0 "[ . 1 . ]" 1
370 2 35 PHE H 2 35 PHE QD . . 5.370 3.879 3.267 4.181 . 0 0 "[ . 1 . ]" 1
371 1 35 PHE H 1 36 ILE HA . . 5.190 5.227 5.026 5.584 0.394 17 0 "[ . 1 . ]" 1
372 2 35 PHE H 2 36 ILE HA . . 5.190 5.152 4.998 5.369 0.179 17 0 "[ . 1 . ]" 1
373 1 8 GLU HA 1 9 GLY H . . 3.450 2.242 2.025 2.799 . 0 0 "[ . 1 . ]" 1
374 2 8 GLU HA 2 9 GLY H . . 3.450 2.357 2.123 2.828 . 0 0 "[ . 1 . ]" 1
375 1 8 GLU H 1 9 GLY H . . 3.960 3.988 3.794 4.544 0.584 17 1 "[ . 1 . +]" 1
376 2 8 GLU H 2 9 GLY H . . 3.960 4.052 3.812 4.426 0.466 17 0 "[ . 1 . ]" 1
377 1 13 LEU H 1 13 LEU HG . . 4.080 3.953 3.606 4.123 0.043 16 0 "[ . 1 . ]" 1
378 2 13 LEU H 2 13 LEU HG . . 4.080 4.038 3.942 4.138 0.058 17 0 "[ . 1 . ]" 1
379 1 13 LEU H 1 13 LEU HB2 . . 4.180 2.388 2.272 2.501 . 0 0 "[ . 1 . ]" 1
380 2 13 LEU H 2 13 LEU HB2 . . 4.180 2.417 2.392 2.464 . 0 0 "[ . 1 . ]" 1
381 1 12 ASN HB2 1 13 LEU H . . 4.780 3.118 2.756 4.285 . 0 0 "[ . 1 . ]" 1
382 2 12 ASN HB2 2 13 LEU H . . 4.780 3.137 2.803 4.419 . 0 0 "[ . 1 . ]" 1
383 1 13 LEU H 1 13 LEU HB3 . . 4.180 3.582 3.417 3.630 . 0 0 "[ . 1 . ]" 1
384 2 13 LEU H 2 13 LEU HB3 . . 4.180 3.608 3.572 3.631 . 0 0 "[ . 1 . ]" 1
385 1 13 LEU H 1 13 LEU MD2 . . 5.060 2.125 1.881 4.175 . 0 0 "[ . 1 . ]" 1
386 2 13 LEU H 2 13 LEU MD2 . . 5.060 2.215 1.902 4.505 . 0 0 "[ . 1 . ]" 1
387 1 3 GLN HA 1 3 GLN HE22 . . 5.550 4.927 3.679 5.928 0.378 16 0 "[ . 1 . ]" 1
388 2 3 GLN HA 2 3 GLN HE22 . . 5.550 4.901 3.559 5.923 0.373 16 0 "[ . 1 . ]" 1
389 1 4 THR HA 1 5 LEU H . . 3.540 2.496 2.141 3.557 0.017 7 0 "[ . 1 . ]" 1
390 2 4 THR HA 2 5 LEU H . . 3.540 2.534 2.199 3.541 0.001 2 0 "[ . 1 . ]" 1
391 1 5 LEU H 1 5 LEU MD2 . . 5.080 3.155 1.889 4.564 . 0 0 "[ . 1 . ]" 1
392 2 5 LEU H 2 5 LEU MD2 . . 5.080 3.032 1.880 4.156 . 0 0 "[ . 1 . ]" 1
393 1 5 LEU H 1 5 LEU QB . . 3.360 2.792 2.248 3.353 . 0 0 "[ . 1 . ]" 1
394 2 5 LEU H 2 5 LEU QB . . 3.360 2.912 2.299 3.354 . 0 0 "[ . 1 . ]" 1
395 1 5 LEU H 1 5 LEU MD1 . . 4.990 3.650 2.366 4.470 . 0 0 "[ . 1 . ]" 1
396 2 5 LEU H 2 5 LEU MD1 . . 4.990 3.643 2.369 4.085 . 0 0 "[ . 1 . ]" 1
397 1 4 THR HB 1 5 LEU H . . 4.490 3.457 2.275 4.446 . 0 0 "[ . 1 . ]" 1
398 2 4 THR HB 2 5 LEU H . . 4.490 3.437 2.039 4.335 . 0 0 "[ . 1 . ]" 1
399 1 12 ASN H 1 12 ASN HB2 . . 3.200 2.423 2.271 2.647 . 0 0 "[ . 1 . ]" 1
400 2 12 ASN H 2 12 ASN HB2 . . 3.200 2.360 2.209 2.495 . 0 0 "[ . 1 . ]" 1
401 1 12 ASN H 1 12 ASN HD21 . . 5.030 3.285 2.042 5.104 0.074 17 0 "[ . 1 . ]" 1
402 2 12 ASN H 2 12 ASN HD21 . . 5.030 2.924 1.907 4.713 . 0 0 "[ . 1 . ]" 1
403 1 12 ASN H 1 13 LEU H . . 3.700 2.448 2.139 3.192 . 0 0 "[ . 1 . ]" 1
404 2 12 ASN H 2 13 LEU H . . 3.700 2.599 2.279 3.619 . 0 0 "[ . 1 . ]" 1
405 1 23 VAL HA 1 23 VAL MG1 . . 3.580 2.369 2.313 2.633 . 0 0 "[ . 1 . ]" 1
406 2 23 VAL HA 2 23 VAL MG1 . . 3.580 2.392 2.313 2.817 . 0 0 "[ . 1 . ]" 1
407 1 25 LEU HA 1 28 VAL HB . . 4.590 3.270 3.111 4.200 . 0 0 "[ . 1 . ]" 1
408 2 25 LEU HA 2 28 VAL HB . . 4.590 3.212 2.846 3.649 . 0 0 "[ . 1 . ]" 1
409 1 26 LEU H 1 26 LEU HG . . 4.610 4.405 2.440 4.548 . 0 0 "[ . 1 . ]" 1
410 2 26 LEU H 2 26 LEU HG . . 4.610 4.300 2.220 4.546 . 0 0 "[ . 1 . ]" 1
411 1 26 LEU H 1 26 LEU MD2 . . 3.880 3.781 3.700 4.418 0.538 16 1 "[ . 1 .+ ]" 1
412 2 26 LEU H 2 26 LEU MD2 . . 3.880 3.721 3.383 3.981 0.101 17 0 "[ . 1 . ]" 1
413 2 32 VAL HA 2 35 PHE HB3 . . 4.260 2.805 2.105 4.180 . 0 0 "[ . 1 . ]" 1
414 1 19 VAL HA 1 19 VAL MG2 . . 3.320 2.354 2.256 2.428 . 0 0 "[ . 1 . ]" 1
415 2 19 VAL HA 2 19 VAL MG2 . . 3.320 2.352 2.277 2.444 . 0 0 "[ . 1 . ]" 1
416 1 29 LEU HA 1 29 LEU MD2 . . 3.180 2.594 2.213 2.641 . 0 0 "[ . 1 . ]" 1
417 2 29 LEU HA 2 29 LEU MD2 . . 3.180 2.589 1.999 2.645 . 0 0 "[ . 1 . ]" 1
418 1 19 VAL HA 1 20 ALA MB . . 5.080 5.040 5.030 5.155 0.075 16 0 "[ . 1 . ]" 1
419 2 19 VAL HA 2 20 ALA MB . . 5.080 5.027 4.953 5.041 . 0 0 "[ . 1 . ]" 1
420 1 38 ARG HA 1 38 ARG QG . . 3.890 3.029 2.211 3.439 . 0 0 "[ . 1 . ]" 1
421 2 38 ARG HA 2 38 ARG QG . . 3.890 2.853 2.205 3.430 . 0 0 "[ . 1 . ]" 1
422 1 26 LEU HB3 1 26 LEU MD1 . . 3.640 2.254 2.184 2.853 . 0 0 "[ . 1 . ]" 1
423 2 26 LEU HB3 2 26 LEU MD1 . . 3.640 2.229 2.186 2.551 . 0 0 "[ . 1 . ]" 1
424 1 26 LEU HB2 1 26 LEU MD1 . . 3.370 3.074 2.322 3.174 . 0 0 "[ . 1 . ]" 1
425 2 26 LEU HB2 2 26 LEU MD1 . . 3.370 3.061 2.222 3.176 . 0 0 "[ . 1 . ]" 1
426 1 16 ILE HA 1 16 ILE MD . . 4.470 3.896 3.880 4.057 . 0 0 "[ . 1 . ]" 1
427 2 16 ILE HA 2 16 ILE MD . . 4.470 3.885 3.797 4.037 . 0 0 "[ . 1 . ]" 1
428 1 20 ALA HA 1 23 VAL MG2 . . 3.120 2.868 2.549 3.556 0.436 17 0 "[ . 1 . ]" 1
429 2 20 ALA HA 2 23 VAL MG2 . . 3.120 2.856 2.750 3.459 0.339 17 0 "[ . 1 . ]" 1
430 1 23 VAL HA 1 23 VAL MG2 . . 3.640 2.354 2.272 2.389 . 0 0 "[ . 1 . ]" 1
431 2 23 VAL HA 2 23 VAL MG2 . . 3.640 2.354 2.256 2.552 . 0 0 "[ . 1 . ]" 1
432 1 36 ILE MD 1 36 ILE MG . . 3.180 2.459 1.997 3.065 . 0 0 "[ . 1 . ]" 1
433 2 36 ILE MD 2 36 ILE MG . . 3.180 2.507 2.089 2.957 . 0 0 "[ . 1 . ]" 1
434 1 37 HIS HA 1 40 ARG HA . . 3.740 4.373 3.287 9.977 6.237 17 2 "[ . 1 .-+]" 1
435 2 37 HIS HA 2 40 ARG HA . . 3.740 4.030 3.193 7.819 4.079 16 2 "[ . 1 .+-]" 1
436 1 27 LEU HA 1 27 LEU HG . . 3.840 2.472 2.442 2.694 . 0 0 "[ . 1 . ]" 1
437 2 27 LEU HA 2 27 LEU HG . . 3.840 2.568 2.450 3.413 . 0 0 "[ . 1 . ]" 1
438 1 27 LEU HA 1 27 LEU MD2 . . 3.960 2.758 2.317 2.856 . 0 0 "[ . 1 . ]" 1
439 1 26 LEU HB3 1 26 LEU MD2 . . 3.450 3.092 2.356 3.192 . 0 0 "[ . 1 . ]" 1
440 2 26 LEU HB3 2 26 LEU MD2 . . 3.450 3.125 2.534 3.193 . 0 0 "[ . 1 . ]" 1
441 1 36 ILE HA 1 36 ILE HG13 . . 4.110 2.554 2.176 3.748 . 0 0 "[ . 1 . ]" 1
442 2 36 ILE HA 2 36 ILE HG13 . . 4.110 2.299 2.140 2.633 . 0 0 "[ . 1 . ]" 1
443 1 16 ILE MD 1 16 ILE MG . . 2.780 2.086 1.985 2.105 . 0 0 "[ . 1 . ]" 1
444 2 16 ILE MD 2 16 ILE MG . . 2.780 2.094 2.050 2.114 . 0 0 "[ . 1 . ]" 1
445 1 35 PHE HA 1 38 ARG QG . . 4.620 2.896 1.899 4.612 . 0 0 "[ . 1 . ]" 1
446 2 35 PHE HA 2 38 ARG QG . . 4.620 2.460 1.873 4.212 . 0 0 "[ . 1 . ]" 1
447 1 26 LEU HA 1 26 LEU HG . . 4.160 3.558 2.239 3.698 . 0 0 "[ . 1 . ]" 1
448 2 26 LEU HA 2 26 LEU HG . . 4.160 3.599 2.633 3.699 . 0 0 "[ . 1 . ]" 1
449 1 26 LEU HA 1 26 LEU MD2 . . 2.720 2.147 2.031 3.236 0.516 16 1 "[ . 1 .+ ]" 1
450 2 26 LEU HA 2 26 LEU MD2 . . 2.720 2.084 2.029 2.192 . 0 0 "[ . 1 . ]" 1
451 2 24 VAL HA 2 27 LEU HB3 . . 4.900 3.131 2.070 3.316 . 0 0 "[ . 1 . ]" 1
452 1 36 ILE HA 1 36 ILE MG . . 3.670 3.063 2.264 3.340 . 0 0 "[ . 1 . ]" 1
453 2 36 ILE HA 2 36 ILE MG . . 3.670 3.125 2.557 3.192 . 0 0 "[ . 1 . ]" 1
454 1 14 ALA MB 1 15 VAL HA . . 4.120 3.799 3.753 4.030 . 0 0 "[ . 1 . ]" 1
455 2 14 ALA MB 2 15 VAL HA . . 4.120 3.813 3.783 4.023 . 0 0 "[ . 1 . ]" 1
456 1 21 VAL HA 1 21 VAL MG1 . . 3.610 2.389 2.365 2.571 . 0 0 "[ . 1 . ]" 1
457 2 21 VAL HA 2 21 VAL MG1 . . 3.610 2.360 2.198 2.403 . 0 0 "[ . 1 . ]" 1
458 1 21 VAL HA 1 24 VAL HB . . 4.310 3.109 2.504 3.224 . 0 0 "[ . 1 . ]" 1
459 2 21 VAL HA 2 24 VAL HB . . 4.310 3.097 2.178 3.230 . 0 0 "[ . 1 . ]" 1
460 1 16 ILE HA 1 19 VAL HB . . 4.140 3.593 2.566 3.749 . 0 0 "[ . 1 . ]" 1
461 2 16 ILE HA 2 19 VAL HB . . 4.140 3.645 2.749 3.804 . 0 0 "[ . 1 . ]" 1
462 2 35 PHE H 2 35 PHE HB2 . . 3.930 2.420 2.050 2.583 . 0 0 "[ . 1 . ]" 1
463 1 41 LYS QB 1 41 LYS QE . . 3.830 3.291 2.197 3.616 . 0 0 "[ . 1 . ]" 1
464 2 41 LYS QB 2 41 LYS QE . . 3.830 3.375 2.209 3.679 . 0 0 "[ . 1 . ]" 1
465 1 41 LYS QB 1 41 LYS QD . . 3.090 2.118 1.944 2.430 . 0 0 "[ . 1 . ]" 1
466 2 41 LYS QB 2 41 LYS QD . . 3.090 2.096 1.971 2.386 . 0 0 "[ . 1 . ]" 1
467 1 40 ARG HA 1 40 ARG QG . . 4.000 3.007 2.341 3.377 . 0 0 "[ . 1 . ]" 1
468 2 40 ARG HA 2 40 ARG QG . . 4.000 2.888 2.190 3.413 . 0 0 "[ . 1 . ]" 1
469 1 6 SER HA 1 7 PRO HA . . 4.620 4.430 4.387 4.590 . 0 0 "[ . 1 . ]" 1
470 2 6 SER HA 2 7 PRO HA . . 4.620 4.387 4.132 4.589 . 0 0 "[ . 1 . ]" 1
471 1 6 SER HA 1 7 PRO QD . . 2.990 2.073 1.918 2.128 . 0 0 "[ . 1 . ]" 1
472 2 6 SER HA 2 7 PRO QD . . 2.990 2.073 1.912 2.127 . 0 0 "[ . 1 . ]" 1
473 1 5 LEU HA 1 5 LEU MD1 . . 4.030 3.588 2.033 4.069 0.039 4 0 "[ . 1 . ]" 1
474 2 5 LEU HA 2 5 LEU MD1 . . 4.030 3.823 2.079 4.066 0.036 8 0 "[ . 1 . ]" 1
475 1 39 ARG HA 1 39 ARG QG . . 3.650 2.630 2.177 3.399 . 0 0 "[ . 1 . ]" 1
476 2 39 ARG HA 2 39 ARG QG . . 3.650 2.749 2.295 3.368 . 0 0 "[ . 1 . ]" 1
477 1 4 THR HA 1 4 THR HB . . 2.800 2.544 2.390 2.608 . 0 0 "[ . 1 . ]" 1
478 2 4 THR HA 2 4 THR HB . . 2.800 2.547 2.353 2.600 . 0 0 "[ . 1 . ]" 1
479 1 12 ASN HA 1 12 ASN HD21 . . 4.430 3.251 2.055 4.088 . 0 0 "[ . 1 . ]" 1
480 2 12 ASN HA 2 12 ASN HD21 . . 4.430 3.413 2.081 4.150 . 0 0 "[ . 1 . ]" 1
481 1 3 GLN HA 1 3 GLN QG . . 3.770 2.897 2.287 3.432 . 0 0 "[ . 1 . ]" 1
482 2 3 GLN HA 2 3 GLN QG . . 3.770 2.910 2.371 3.549 . 0 0 "[ . 1 . ]" 1
483 1 3 GLN HA 1 3 GLN QE . . 4.830 3.747 2.205 4.774 . 0 0 "[ . 1 . ]" 1
484 2 3 GLN HA 2 3 GLN QE . . 4.830 3.865 2.327 5.072 0.242 16 0 "[ . 1 . ]" 1
485 1 3 GLN QG 1 4 THR H . . 4.540 4.044 3.496 4.614 0.074 17 0 "[ . 1 . ]" 1
486 2 3 GLN QG 2 4 THR H . . 4.540 4.062 3.639 4.420 . 0 0 "[ . 1 . ]" 1
487 1 12 ASN H 1 12 ASN QD . . 4.240 3.104 2.029 4.562 0.322 17 0 "[ . 1 . ]" 1
488 2 12 ASN H 2 12 ASN QD . . 4.240 2.793 1.896 4.232 . 0 0 "[ . 1 . ]" 1
489 1 12 ASN HA 1 12 ASN QD . . 3.810 3.092 2.041 3.769 . 0 0 "[ . 1 . ]" 1
490 2 12 ASN HA 2 12 ASN QD . . 3.810 3.228 2.066 3.834 0.024 16 0 "[ . 1 . ]" 1
491 1 13 LEU H 1 13 LEU QB . . 3.410 2.355 2.241 2.459 . 0 0 "[ . 1 . ]" 1
492 2 13 LEU H 2 13 LEU QB . . 3.410 2.383 2.359 2.423 . 0 0 "[ . 1 . ]" 1
493 1 13 LEU QB 1 13 LEU HG . . 2.690 2.172 2.097 2.385 . 0 0 "[ . 1 . ]" 1
494 2 13 LEU QB 2 13 LEU HG . . 2.690 2.181 2.157 2.508 . 0 0 "[ . 1 . ]" 1
495 1 13 LEU QB 1 14 ALA H . . 4.140 3.038 2.993 3.467 . 0 0 "[ . 1 . ]" 1
496 2 13 LEU QB 2 14 ALA H . . 4.140 3.002 2.754 3.326 . 0 0 "[ . 1 . ]" 1
497 1 15 VAL H 1 15 VAL QG . . 3.270 2.020 1.778 2.200 . 0 0 "[ . 1 . ]" 1
498 2 15 VAL H 2 15 VAL QG . . 3.270 2.015 1.765 2.092 . 0 0 "[ . 1 . ]" 1
499 1 19 VAL H 1 19 VAL QG . . 3.460 2.260 2.099 2.367 . 0 0 "[ . 1 . ]" 1
500 2 19 VAL H 2 19 VAL QG . . 3.460 2.276 2.063 2.546 . 0 0 "[ . 1 . ]" 1
501 1 22 GLY QA 1 25 LEU QB . . 4.300 3.046 1.982 3.318 . 0 0 "[ . 1 . ]" 1
502 2 22 GLY QA 2 25 LEU QB . . 4.300 3.072 2.342 3.310 . 0 0 "[ . 1 . ]" 1
503 1 25 LEU H 1 25 LEU QD . . 4.080 2.894 1.974 3.685 . 0 0 "[ . 1 . ]" 1
504 2 25 LEU H 2 25 LEU QD . . 4.080 3.121 2.791 3.590 . 0 0 "[ . 1 . ]" 1
505 1 25 LEU QB 1 25 LEU HG . . 2.640 2.387 2.167 2.507 . 0 0 "[ . 1 . ]" 1
506 2 25 LEU QB 2 25 LEU HG . . 2.640 2.387 2.035 2.508 . 0 0 "[ . 1 . ]" 1
507 1 25 LEU QB 1 26 LEU H . . 3.120 2.441 2.097 2.629 . 0 0 "[ . 1 . ]" 1
508 2 25 LEU QB 2 26 LEU H . . 3.120 2.437 2.344 2.580 . 0 0 "[ . 1 . ]" 1
509 1 34 PHE H 1 34 PHE QB . . 3.620 2.270 2.227 2.426 . 0 0 "[ . 1 . ]" 1
510 2 34 PHE H 2 34 PHE QB . . 3.620 2.231 2.097 2.283 . 0 0 "[ . 1 . ]" 1
511 1 38 ARG H 1 38 ARG QB . . 3.480 2.461 2.254 2.724 . 0 0 "[ . 1 . ]" 1
512 2 38 ARG H 2 38 ARG QB . . 3.480 2.493 2.268 3.419 . 0 0 "[ . 1 . ]" 1
513 1 39 ARG H 1 39 ARG QB . . 3.510 2.724 2.103 3.316 . 0 0 "[ . 1 . ]" 1
514 2 39 ARG H 2 39 ARG QB . . 3.510 2.964 2.361 3.548 0.038 16 0 "[ . 1 . ]" 1
515 1 3 GLN H 1 3 GLN QG . . 3.730 2.870 2.162 3.714 . 0 0 "[ . 1 . ]" 1
516 2 3 GLN H 2 3 GLN QG . . 3.730 2.969 2.500 3.558 . 0 0 "[ . 1 . ]" 1
517 1 3 GLN QB 1 4 THR HA . . 4.020 4.051 3.937 4.667 0.647 16 1 "[ . 1 .+ ]" 1
518 2 3 GLN QB 2 4 THR HA . . 4.020 4.018 3.923 4.340 0.320 16 0 "[ . 1 . ]" 1
519 1 12 ASN HA 1 15 VAL QG . . 3.610 2.642 2.483 3.221 . 0 0 "[ . 1 . ]" 1
520 2 12 ASN HA 2 15 VAL QG . . 3.610 2.831 2.593 3.694 0.084 16 0 "[ . 1 . ]" 1
521 1 14 ALA MB 1 15 VAL QG . . 3.730 3.233 3.092 3.276 . 0 0 "[ . 1 . ]" 1
522 2 14 ALA MB 2 15 VAL QG . . 3.730 3.259 3.172 3.569 . 0 0 "[ . 1 . ]" 1
523 1 15 VAL HA 1 15 VAL QG . . 3.130 2.079 2.064 2.178 . 0 0 "[ . 1 . ]" 1
524 2 15 VAL HA 2 15 VAL QG . . 3.130 2.082 2.064 2.228 . 0 0 "[ . 1 . ]" 1
525 1 19 VAL QG 1 20 ALA HA . . 4.070 3.388 3.212 3.500 . 0 0 "[ . 1 . ]" 1
526 2 19 VAL QG 2 20 ALA HA . . 4.070 3.364 2.982 3.522 . 0 0 "[ . 1 . ]" 1
527 2 24 VAL HA 2 27 LEU QB . . 4.260 2.771 2.045 2.935 . 0 0 "[ . 1 . ]" 1
528 1 25 LEU HA 1 25 LEU QD . . 2.620 2.259 1.985 2.614 . 0 0 "[ . 1 . ]" 1
529 2 25 LEU HA 2 25 LEU QD . . 2.620 2.277 1.975 2.608 . 0 0 "[ . 1 . ]" 1
530 1 25 LEU HA 1 28 VAL QG . . 4.300 2.650 2.328 4.129 . 0 0 "[ . 1 . ]" 1
531 2 25 LEU HA 2 28 VAL QG . . 4.300 2.590 2.315 3.875 . 0 0 "[ . 1 . ]" 1
532 2 27 LEU H 2 27 LEU QB . . 3.490 2.178 2.160 2.285 . 0 0 "[ . 1 . ]" 1
533 1 27 LEU HA 1 27 LEU QD . . 3.250 2.690 2.302 2.772 . 0 0 "[ . 1 . ]" 1
534 1 27 LEU QB 1 27 LEU QD . . 2.370 1.886 1.862 2.022 . 0 0 "[ . 1 . ]" 1
535 2 27 LEU QB 2 27 LEU QD . . 2.370 1.883 1.865 2.006 . 0 0 "[ . 1 . ]" 1
536 2 27 LEU QB 2 28 VAL H . . 3.960 2.588 2.551 2.782 . 0 0 "[ . 1 . ]" 1
537 1 28 VAL H 1 28 VAL QG . . 3.350 2.200 2.004 2.487 . 0 0 "[ . 1 . ]" 1
538 2 28 VAL H 2 28 VAL QG . . 3.350 2.227 2.019 2.433 . 0 0 "[ . 1 . ]" 1
539 1 28 VAL HA 1 28 VAL QG . . 3.130 2.120 2.083 2.199 . 0 0 "[ . 1 . ]" 1
540 2 28 VAL HA 2 28 VAL QG . . 3.130 2.115 2.079 2.208 . 0 0 "[ . 1 . ]" 1
541 1 28 VAL QG 1 29 LEU HA . . 3.200 3.234 3.069 3.876 0.676 17 1 "[ . 1 . +]" 1
542 2 28 VAL QG 2 29 LEU HA . . 3.200 3.233 3.183 3.499 0.299 17 0 "[ . 1 . ]" 1
543 1 28 VAL QG 1 32 VAL QG . . 3.270 1.925 1.815 2.760 . 0 0 "[ . 1 . ]" 1
544 2 28 VAL QG 2 32 VAL QG . . 3.270 1.941 1.819 2.740 . 0 0 "[ . 1 . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 71
_Distance_constraint_stats_list.Viol_count 359
_Distance_constraint_stats_list.Viol_total 634.971
_Distance_constraint_stats_list.Viol_max 1.841
_Distance_constraint_stats_list.Viol_rms 0.1357
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0309
_Distance_constraint_stats_list.Viol_average_violations_only 0.1040
_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 LEU 3.269 0.874 17 1 "[ . 1 . +]"
1 14 ALA 3.548 0.763 16 2 "[ . 1 .+-]"
1 16 ILE 4.183 0.979 16 1 "[ . 1 .+ ]"
1 17 GLY 0.115 0.115 16 0 "[ . 1 . ]"
1 20 ALA 1.984 0.555 17 1 "[ . 1 . +]"
1 21 VAL 0.907 0.076 10 0 "[ . 1 . ]"
1 23 VAL 0.072 0.014 10 0 "[ . 1 . ]"
1 24 VAL 1.701 0.573 17 1 "[ . 1 . +]"
1 27 LEU 1.446 0.676 17 1 "[ . 1 . +]"
1 28 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 31 GLY 1.518 0.167 15 0 "[ . 1 . ]"
1 32 VAL 0.382 0.222 17 0 "[ . 1 . ]"
1 34 PHE 4.705 1.568 16 1 "[ . 1 .+ ]"
1 35 PHE 6.265 1.652 16 2 "[ . 1 .+-]"
1 38 ARG 6.376 1.652 16 2 "[ . 1 .+-]"
2 13 LEU 3.548 0.763 16 2 "[ . 1 .+-]"
2 14 ALA 3.269 0.874 17 1 "[ . 1 . +]"
2 16 ILE 4.183 0.979 16 1 "[ . 1 .+ ]"
2 17 GLY 0.555 0.555 17 1 "[ . 1 . +]"
2 20 ALA 1.496 0.176 16 0 "[ . 1 . ]"
2 21 VAL 0.906 0.075 10 0 "[ . 1 . ]"
2 23 VAL 0.684 0.573 17 1 "[ . 1 . +]"
2 24 VAL 0.797 0.676 17 1 "[ . 1 . +]"
2 27 LEU 1.787 0.482 16 0 "[ . 1 . ]"
2 28 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 31 GLY 3.586 1.044 17 2 "[ . 1 .-+]"
2 32 VAL 0.690 0.648 16 1 "[ . 1 .+ ]"
2 34 PHE 3.683 0.776 17 1 "[ . 1 . +]"
2 35 PHE 7.820 1.841 17 2 "[ . 1 .-+]"
2 38 ARG 5.227 1.841 17 2 "[ . 1 .*+]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 35 PHE QD 1 38 ARG QD . . 4.000 3.355 2.159 4.067 0.067 7 0 "[ . 1 . ]" 2
2 2 35 PHE QD 2 38 ARG QD . . 4.000 3.534 1.970 5.841 1.841 17 1 "[ . 1 . +]" 2
3 1 35 PHE QD 1 38 ARG QB . . 4.000 3.977 3.007 5.652 1.652 16 2 "[ . 1 .+-]" 2
4 2 35 PHE QD 2 38 ARG QB . . 4.000 3.786 2.858 4.908 0.908 16 1 "[ . 1 .+ ]" 2
5 1 34 PHE QD 1 38 ARG QD . . 5.000 4.385 3.279 5.041 0.041 10 0 "[ . 1 . ]" 2
6 2 34 PHE QD 2 38 ARG QD . . 5.000 4.247 2.271 5.040 0.040 3 0 "[ . 1 . ]" 2
7 1 34 PHE HZ 1 38 ARG QD . . 5.000 4.328 2.753 5.031 0.031 14 0 "[ . 1 . ]" 2
8 2 34 PHE HZ 2 38 ARG QD . . 5.000 4.122 2.286 5.047 0.047 9 0 "[ . 1 . ]" 2
9 1 34 PHE QE 1 38 ARG QD . . 4.000 3.503 1.989 4.072 0.072 15 0 "[ . 1 . ]" 2
10 2 34 PHE QE 2 38 ARG QD . . 4.000 3.165 2.014 4.114 0.114 17 0 "[ . 1 . ]" 2
11 1 34 PHE QE 1 38 ARG QB . . 4.500 3.409 2.608 6.068 1.568 16 1 "[ . 1 .+ ]" 2
12 2 34 PHE QE 2 38 ARG QB . . 4.500 3.618 2.249 5.167 0.667 17 1 "[ . 1 . +]" 2
13 1 34 PHE HZ 1 38 ARG QB . . 5.500 3.791 2.502 6.947 1.447 16 1 "[ . 1 .+ ]" 2
14 2 34 PHE HZ 2 38 ARG QB . . 5.500 4.131 2.714 6.276 0.776 17 1 "[ . 1 . +]" 2
15 1 32 VAL HA 1 35 PHE QD . . 5.000 2.978 1.997 3.772 . 0 0 "[ . 1 . ]" 2
16 2 32 VAL HA 2 35 PHE QD . . 5.000 3.015 2.034 4.085 . 0 0 "[ . 1 . ]" 2
17 1 32 VAL HA 1 35 PHE QE . . 5.500 5.012 3.939 5.722 0.222 17 0 "[ . 1 . ]" 2
18 2 32 VAL HA 2 35 PHE QE . . 5.500 5.115 4.149 6.148 0.648 16 1 "[ . 1 .+ ]" 2
19 1 31 GLY QA 1 35 PHE QD . . 4.500 4.218 3.393 4.667 0.167 15 0 "[ . 1 . ]" 2
20 2 31 GLY QA 2 35 PHE QD . . 4.500 4.434 3.396 5.544 1.044 17 2 "[ . 1 .-+]" 2
21 1 31 GLY QA 1 34 PHE QD . . 4.500 4.281 3.314 4.550 0.050 15 0 "[ . 1 . ]" 2
22 2 31 GLY QA 2 34 PHE QD . . 4.500 4.389 3.979 4.594 0.094 11 0 "[ . 1 . ]" 2
23 1 34 PHE QD 1 35 PHE QB . . 4.500 4.117 3.507 4.790 0.290 16 0 "[ . 1 . ]" 2
24 2 34 PHE QD 2 35 PHE QB . . 4.500 4.081 3.616 4.508 0.008 15 0 "[ . 1 . ]" 2
25 1 13 LEU MD1 2 13 LEU HB3 . . 5.000 4.290 4.125 4.743 . 0 0 "[ . 1 . ]" 2
26 1 13 LEU HB3 2 13 LEU MD1 . . 5.000 4.299 4.072 4.858 . 0 0 "[ . 1 . ]" 2
27 1 14 ALA MB 2 13 LEU HB3 . . 4.500 4.572 4.524 4.941 0.441 17 0 "[ . 1 . ]" 2
28 1 13 LEU HB3 2 14 ALA MB . . 4.500 4.556 4.476 4.848 0.348 16 0 "[ . 1 . ]" 2
29 1 14 ALA MB 2 13 LEU HG . . 3.960 4.083 3.994 4.723 0.763 16 2 "[ . 1 .+-]" 2
30 1 13 LEU HG 2 14 ALA MB . . 3.960 4.068 3.991 4.834 0.874 17 1 "[ . 1 . +]" 2
31 1 14 ALA MB 2 13 LEU MD1 . . 4.090 3.834 3.205 4.326 0.236 16 0 "[ . 1 . ]" 2
32 1 13 LEU MD1 2 14 ALA MB . . 4.090 3.788 3.586 4.539 0.449 16 0 "[ . 1 . ]" 2
33 1 16 ILE MD 2 14 ALA HA . . 4.120 2.785 2.675 3.538 . 0 0 "[ . 1 . ]" 2
34 1 14 ALA HA 2 16 ILE MD . . 4.120 2.752 2.537 2.815 . 0 0 "[ . 1 . ]" 2
35 1 16 ILE MD 2 16 ILE HB . . 4.060 3.262 3.101 3.728 . 0 0 "[ . 1 . ]" 2
36 1 16 ILE HB 2 16 ILE MD . . 4.060 3.309 3.226 4.175 0.115 16 0 "[ . 1 . ]" 2
37 1 16 ILE MD 2 16 ILE QG . . 4.600 4.535 4.449 5.365 0.765 16 1 "[ . 1 .+ ]" 2
38 1 16 ILE HG13 2 16 ILE MD . . 4.600 4.723 4.489 5.579 0.979 16 1 "[ . 1 .+ ]" 2
39 1 16 ILE MG 2 16 ILE HA . . 4.840 4.855 4.812 5.087 0.247 17 0 "[ . 1 . ]" 2
40 1 16 ILE HA 2 16 ILE MG . . 4.840 4.798 4.278 4.852 0.012 3 0 "[ . 1 . ]" 2
41 1 16 ILE MG 2 16 ILE QG . . 5.500 4.804 4.742 5.273 . 0 0 "[ . 1 . ]" 2
42 1 16 ILE HG12 2 16 ILE MG . . 5.500 5.492 4.899 5.557 0.057 13 0 "[ . 1 . ]" 2
43 1 16 ILE MG 2 17 GLY QA . . 4.250 1.858 1.805 2.221 . 0 0 "[ . 1 . ]" 2
44 1 17 GLY QA 2 16 ILE MG . . 4.250 1.837 1.802 2.134 . 0 0 "[ . 1 . ]" 2
45 1 20 ALA MB 2 17 GLY QA . . 3.380 3.060 2.974 3.935 0.555 17 1 "[ . 1 . +]" 2
46 1 17 GLY QA 2 20 ALA MB . . 3.380 3.074 3.012 3.495 0.115 16 0 "[ . 1 . ]" 2
47 1 20 ALA MB 2 20 ALA HA . . 4.040 4.050 3.862 4.216 0.176 16 0 "[ . 1 . ]" 2
48 1 20 ALA HA 2 20 ALA MB . . 4.040 4.044 3.979 4.059 0.019 7 0 "[ . 1 . ]" 2
49 1 20 ALA MB 2 21 VAL HB . . 4.450 4.495 4.321 4.525 0.075 10 0 "[ . 1 . ]" 2
50 1 21 VAL HB 2 20 ALA MB . . 4.450 4.492 4.336 4.526 0.076 10 0 "[ . 1 . ]" 2
51 1 20 ALA MB 2 21 VAL MG2 . . 4.100 2.260 2.117 2.407 . 0 0 "[ . 1 . ]" 2
52 1 21 VAL MG2 2 20 ALA MB . . 4.100 2.259 2.105 2.403 . 0 0 "[ . 1 . ]" 2
53 1 20 ALA MB 2 24 VAL MG2 . . 3.800 3.384 3.205 3.607 . 0 0 "[ . 1 . ]" 2
54 1 24 VAL MG2 2 20 ALA MB . . 3.800 3.347 2.996 3.389 . 0 0 "[ . 1 . ]" 2
55 1 20 ALA HA 2 24 VAL MG2 . . 4.200 3.730 3.318 4.248 0.048 16 0 "[ . 1 . ]" 2
56 1 24 VAL MG2 2 20 ALA HA . . 4.200 3.695 3.081 3.783 . 0 0 "[ . 1 . ]" 2
57 1 23 VAL HB 2 24 VAL MG2 . . 3.000 2.984 2.777 3.014 0.014 10 0 "[ . 1 . ]" 2
58 1 24 VAL MG2 2 23 VAL HB . . 3.000 3.031 2.844 3.573 0.573 17 1 "[ . 1 . +]" 2
59 1 27 LEU QB 2 24 VAL MG1 . . 4.400 3.715 3.565 5.076 0.676 17 1 "[ . 1 . +]" 2
60 1 24 VAL MG1 2 27 LEU HB3 . . 4.400 4.456 4.342 4.830 0.430 16 0 "[ . 1 . ]" 2
61 1 27 LEU MD1 2 24 VAL HA . . 3.950 3.333 2.771 3.510 . 0 0 "[ . 1 . ]" 2
62 1 24 VAL HA 2 27 LEU QD . . 3.950 3.261 2.342 3.490 . 0 0 "[ . 1 . ]" 2
63 1 27 LEU HG 2 27 LEU QD . . 3.980 3.574 3.522 3.955 . 0 0 "[ . 1 . ]" 2
64 1 27 LEU MD1 2 27 LEU HG . . 4.000 3.881 2.480 4.032 0.032 6 0 "[ . 1 . ]" 2
65 1 27 LEU MD2 2 27 LEU HG . . 3.980 3.835 2.909 3.911 . 0 0 "[ . 1 . ]" 2
66 1 27 LEU MD2 2 27 LEU HB3 . . 4.300 3.638 3.484 4.782 0.482 16 0 "[ . 1 . ]" 2
67 1 27 LEU QB 2 27 LEU QD . . 4.300 2.162 1.880 2.247 . 0 0 "[ . 1 . ]" 2
68 1 28 VAL HA 2 27 LEU QD . . 4.050 3.354 3.248 3.577 . 0 0 "[ . 1 . ]" 2
69 1 27 LEU MD2 2 28 VAL HA . . 4.050 3.818 3.072 3.998 . 0 0 "[ . 1 . ]" 2
70 1 34 PHE QR 2 35 PHE QR . . 4.000 3.327 2.054 4.414 0.414 13 0 "[ . 1 . ]" 2
71 1 35 PHE QR 2 34 PHE QR . . 4.000 3.305 1.969 4.375 0.375 12 0 "[ . 1 . ]" 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 119
_Distance_constraint_stats_list.Viol_count 365
_Distance_constraint_stats_list.Viol_total 443.567
_Distance_constraint_stats_list.Viol_max 1.614
_Distance_constraint_stats_list.Viol_rms 0.0815
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0129
_Distance_constraint_stats_list.Viol_average_violations_only 0.0715
_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 LEU 0.307 0.166 16 0 "[ . 1 . ]"
1 14 ALA 3.334 0.671 16 1 "[ . 1 .+ ]"
1 15 VAL 0.482 0.218 17 0 "[ . 1 . ]"
1 16 ILE 0.307 0.166 16 0 "[ . 1 . ]"
1 17 GLY 1.588 0.828 16 1 "[ . 1 .+ ]"
1 18 GLY 4.054 0.671 16 1 "[ . 1 .+ ]"
1 19 VAL 0.482 0.218 17 0 "[ . 1 . ]"
1 20 ALA 0.527 0.257 17 0 "[ . 1 . ]"
1 21 VAL 1.687 0.828 16 1 "[ . 1 .+ ]"
1 22 GLY 0.822 0.317 16 0 "[ . 1 . ]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 24 VAL 1.339 0.317 17 0 "[ . 1 . ]"
1 25 LEU 0.165 0.099 16 0 "[ . 1 . ]"
1 26 LEU 0.116 0.009 6 0 "[ . 1 . ]"
1 27 LEU 2.178 0.853 16 1 "[ . 1 .+ ]"
1 28 VAL 0.813 0.317 17 0 "[ . 1 . ]"
1 29 LEU 0.607 0.207 16 0 "[ . 1 . ]"
1 30 ALA 2.513 1.173 17 1 "[ . 1 . +]"
1 31 GLY 2.178 0.853 16 1 "[ . 1 .+ ]"
1 32 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 33 GLY 0.541 0.207 16 0 "[ . 1 . ]"
1 34 PHE 2.591 1.173 17 1 "[ . 1 . +]"
1 35 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 37 HIS 0.092 0.035 10 0 "[ . 1 . ]"
2 13 LEU 0.000 0.000 . 0 "[ . 1 . ]"
2 14 ALA 4.277 0.780 17 2 "[ . 1 .-+]"
2 15 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 16 ILE 0.000 0.000 . 0 "[ . 1 . ]"
2 17 GLY 4.411 1.614 17 2 "[ . 1 .-+]"
2 18 GLY 4.919 0.780 17 2 "[ . 1 .-+]"
2 19 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 20 ALA 0.066 0.009 10 0 "[ . 1 . ]"
2 21 VAL 4.527 1.614 17 2 "[ . 1 .-+]"
2 22 GLY 0.750 0.208 16 0 "[ . 1 . ]"
2 23 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 24 VAL 0.107 0.009 10 0 "[ . 1 . ]"
2 25 LEU 1.074 0.363 16 0 "[ . 1 . ]"
2 26 LEU 0.108 0.009 1 0 "[ . 1 . ]"
2 27 LEU 0.140 0.138 16 0 "[ . 1 . ]"
2 28 VAL 0.041 0.007 8 0 "[ . 1 . ]"
2 29 LEU 0.978 0.363 16 0 "[ . 1 . ]"
2 30 ALA 0.779 0.287 16 0 "[ . 1 . ]"
2 31 GLY 0.141 0.138 16 0 "[ . 1 . ]"
2 32 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 33 GLY 0.019 0.007 2 0 "[ . 1 . ]"
2 34 PHE 1.951 0.408 17 0 "[ . 1 . ]"
2 35 PHE 0.001 0.001 9 0 "[ . 1 . ]"
2 37 HIS 1.173 0.408 17 0 "[ . 1 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 13 LEU O 1 16 ILE H . . 2.400 2.312 2.236 2.566 0.166 16 0 "[ . 1 . ]" 3
2 2 13 LEU O 2 16 ILE H . . 2.400 2.225 1.964 2.290 . 0 0 "[ . 1 . ]" 3
3 1 13 LEU C 1 16 ILE H . . 3.500 2.874 2.844 3.046 . 0 0 "[ . 1 . ]" 3
4 2 13 LEU C 2 16 ILE H . . 3.500 2.863 2.832 3.075 . 0 0 "[ . 1 . ]" 3
5 1 13 LEU O 1 16 ILE N . . 3.400 3.187 3.116 3.418 0.018 16 0 "[ . 1 . ]" 3
6 2 13 LEU O 2 16 ILE N . . 3.400 3.111 2.917 3.157 . 0 0 "[ . 1 . ]" 3
7 1 14 ALA O 1 18 GLY H . . 2.300 2.414 2.359 2.971 0.671 16 1 "[ . 1 .+ ]" 3
8 2 14 ALA O 2 18 GLY H . . 2.300 2.427 2.351 3.080 0.780 17 2 "[ . 1 .-+]" 3
9 2 14 ALA C 2 18 GLY H . . 3.500 3.567 3.514 4.152 0.652 17 1 "[ . 1 . +]" 3
10 1 14 ALA O 1 18 GLY N . . 3.300 3.382 3.337 3.827 0.527 16 1 "[ . 1 .+ ]" 3
11 2 14 ALA O 2 18 GLY N . . 3.300 3.358 3.328 3.766 0.466 17 0 "[ . 1 . ]" 3
12 1 15 VAL O 1 19 VAL H . . 2.300 2.207 2.057 2.518 0.218 17 0 "[ . 1 . ]" 3
13 2 15 VAL O 2 19 VAL H . . 2.300 2.145 1.729 2.195 . 0 0 "[ . 1 . ]" 3
14 1 15 VAL C 1 19 VAL H . . 3.500 3.301 3.239 3.596 0.096 17 0 "[ . 1 . ]" 3
15 2 15 VAL C 2 19 VAL H . . 3.500 3.255 2.889 3.301 . 0 0 "[ . 1 . ]" 3
16 1 15 VAL O 1 19 VAL N . . 3.300 3.169 3.058 3.469 0.169 17 0 "[ . 1 . ]" 3
17 2 15 VAL O 2 19 VAL N . . 3.300 3.110 2.662 3.156 . 0 0 "[ . 1 . ]" 3
18 1 16 ILE O 1 20 ALA H . . 2.300 1.856 1.840 1.874 . 0 0 "[ . 1 . ]" 3
19 2 16 ILE O 2 20 ALA H . . 2.300 1.888 1.780 2.297 . 0 0 "[ . 1 . ]" 3
20 1 16 ILE C 1 20 ALA H . . 3.500 3.060 2.960 3.092 . 0 0 "[ . 1 . ]" 3
21 2 16 ILE C 2 20 ALA H . . 3.500 3.070 2.916 3.218 . 0 0 "[ . 1 . ]" 3
22 1 16 ILE O 1 20 ALA N . . 3.300 2.777 2.764 2.886 . 0 0 "[ . 1 . ]" 3
23 2 16 ILE O 2 20 ALA N . . 3.300 2.805 2.766 3.223 . 0 0 "[ . 1 . ]" 3
24 1 17 GLY O 1 21 VAL H . . 2.300 1.961 1.873 3.128 0.828 16 1 "[ . 1 .+ ]" 3
25 2 17 GLY O 2 21 VAL H . . 2.300 2.056 1.866 3.914 1.614 17 2 "[ . 1 .-+]" 3
26 1 17 GLY C 1 21 VAL H . . 3.500 2.919 2.862 3.599 0.099 16 0 "[ . 1 . ]" 3
27 2 17 GLY C 2 21 VAL H . . 3.500 2.924 2.851 3.792 0.292 17 0 "[ . 1 . ]" 3
28 1 17 GLY O 1 21 VAL N . . 3.300 2.801 2.712 3.961 0.661 16 1 "[ . 1 .+ ]" 3
29 2 17 GLY O 2 21 VAL N . . 3.300 2.895 2.712 4.713 1.413 17 1 "[ . 1 . +]" 3
30 1 18 GLY O 1 22 GLY H . . 2.300 2.336 2.201 2.617 0.317 16 0 "[ . 1 . ]" 3
31 2 18 GLY O 2 22 GLY H . . 2.300 2.338 2.325 2.508 0.208 16 0 "[ . 1 . ]" 3
32 1 18 GLY C 1 22 GLY H . . 3.500 3.130 2.912 3.320 . 0 0 "[ . 1 . ]" 3
33 2 18 GLY C 2 22 GLY H . . 3.500 3.158 3.131 3.337 . 0 0 "[ . 1 . ]" 3
34 1 18 GLY O 1 22 GLY N . . 3.300 3.159 2.942 3.279 . 0 0 "[ . 1 . ]" 3
35 2 18 GLY O 2 22 GLY N . . 3.300 3.162 2.851 3.268 . 0 0 "[ . 1 . ]" 3
36 1 19 VAL O 1 23 VAL H . . 2.300 2.035 1.976 2.294 . 0 0 "[ . 1 . ]" 3
37 2 19 VAL O 2 23 VAL H . . 2.300 2.010 1.921 2.142 . 0 0 "[ . 1 . ]" 3
38 1 19 VAL C 1 23 VAL H . . 3.500 3.170 3.130 3.356 . 0 0 "[ . 1 . ]" 3
39 2 19 VAL C 2 23 VAL H . . 3.500 3.153 3.002 3.290 . 0 0 "[ . 1 . ]" 3
40 1 19 VAL O 1 23 VAL N . . 3.300 2.893 2.857 3.152 . 0 0 "[ . 1 . ]" 3
41 2 19 VAL O 2 23 VAL N . . 3.300 2.886 2.852 3.078 . 0 0 "[ . 1 . ]" 3
42 1 20 ALA O 1 24 VAL H . . 2.300 2.302 2.024 2.557 0.257 17 0 "[ . 1 . ]" 3
43 2 20 ALA O 2 24 VAL H . . 2.300 2.290 2.176 2.309 0.009 10 0 "[ . 1 . ]" 3
44 1 20 ALA C 1 24 VAL H . . 3.500 3.403 3.082 3.538 0.038 17 0 "[ . 1 . ]" 3
45 2 20 ALA C 2 24 VAL H . . 3.500 3.395 3.145 3.424 . 0 0 "[ . 1 . ]" 3
46 1 20 ALA O 1 24 VAL N . . 3.300 3.209 2.981 3.482 0.182 17 0 "[ . 1 . ]" 3
47 2 20 ALA O 2 24 VAL N . . 3.300 3.199 3.073 3.223 . 0 0 "[ . 1 . ]" 3
48 1 21 VAL O 1 25 LEU H . . 2.300 2.258 2.222 2.399 0.099 16 0 "[ . 1 . ]" 3
49 2 21 VAL O 2 25 LEU H . . 2.300 2.272 2.180 2.402 0.102 16 0 "[ . 1 . ]" 3
50 1 21 VAL C 1 25 LEU H . . 3.500 3.435 3.188 3.499 . 0 0 "[ . 1 . ]" 3
51 2 21 VAL C 2 25 LEU H . . 3.500 3.445 3.105 3.505 0.005 11 0 "[ . 1 . ]" 3
52 1 21 VAL O 1 25 LEU N . . 3.300 3.205 3.175 3.238 . 0 0 "[ . 1 . ]" 3
53 2 21 VAL O 2 25 LEU N . . 3.300 3.222 3.125 3.269 . 0 0 "[ . 1 . ]" 3
54 1 22 GLY O 1 26 LEU H . . 2.300 2.286 2.104 2.309 0.009 6 0 "[ . 1 . ]" 3
55 2 22 GLY O 2 26 LEU H . . 2.300 2.282 2.017 2.309 0.009 1 0 "[ . 1 . ]" 3
56 1 22 GLY C 1 26 LEU H . . 3.500 3.335 2.962 3.373 . 0 0 "[ . 1 . ]" 3
57 2 22 GLY C 2 26 LEU H . . 3.500 3.350 3.193 3.387 . 0 0 "[ . 1 . ]" 3
58 1 22 GLY O 1 26 LEU N . . 3.300 3.236 3.073 3.263 . 0 0 "[ . 1 . ]" 3
59 2 22 GLY O 2 26 LEU N . . 3.300 3.236 3.019 3.266 . 0 0 "[ . 1 . ]" 3
60 1 23 VAL O 1 27 LEU H . . 2.300 2.025 1.871 2.122 . 0 0 "[ . 1 . ]" 3
61 2 23 VAL O 2 27 LEU H . . 2.300 2.006 1.725 2.089 . 0 0 "[ . 1 . ]" 3
62 1 23 VAL C 1 27 LEU H . . 3.500 3.130 2.989 3.222 . 0 0 "[ . 1 . ]" 3
63 2 23 VAL C 2 27 LEU H . . 3.500 3.126 2.936 3.199 . 0 0 "[ . 1 . ]" 3
64 1 23 VAL O 1 27 LEU N . . 3.300 2.911 2.701 3.018 . 0 0 "[ . 1 . ]" 3
65 2 23 VAL O 2 27 LEU N . . 3.300 2.907 2.710 3.013 . 0 0 "[ . 1 . ]" 3
66 1 24 VAL O 1 28 VAL H . . 2.300 2.313 2.230 2.617 0.317 17 0 "[ . 1 . ]" 3
67 2 24 VAL O 2 28 VAL H . . 2.300 2.255 1.803 2.307 0.007 8 0 "[ . 1 . ]" 3
68 1 24 VAL C 1 28 VAL H . . 3.500 3.412 3.231 3.672 0.172 17 0 "[ . 1 . ]" 3
69 2 24 VAL C 2 28 VAL H . . 3.500 3.370 2.997 3.439 . 0 0 "[ . 1 . ]" 3
70 1 24 VAL O 1 28 VAL N . . 3.300 3.200 3.133 3.554 0.254 17 0 "[ . 1 . ]" 3
71 2 24 VAL O 2 28 VAL N . . 3.300 3.148 2.812 3.194 . 0 0 "[ . 1 . ]" 3
72 1 25 LEU O 1 29 LEU H . . 2.300 2.294 2.208 2.308 0.008 10 0 "[ . 1 . ]" 3
73 2 25 LEU O 2 29 LEU H . . 2.300 2.317 2.176 2.660 0.360 16 0 "[ . 1 . ]" 3
74 1 25 LEU C 1 29 LEU H . . 3.500 3.482 3.326 3.507 0.007 6 0 "[ . 1 . ]" 3
75 2 25 LEU C 2 29 LEU H . . 3.500 3.498 3.297 3.657 0.157 16 0 "[ . 1 . ]" 3
76 1 25 LEU O 1 29 LEU N . . 3.300 3.250 3.147 3.268 . 0 0 "[ . 1 . ]" 3
77 2 25 LEU O 2 29 LEU N . . 3.300 3.280 3.139 3.663 0.363 16 0 "[ . 1 . ]" 3
78 1 26 LEU O 1 30 ALA H . . 2.300 2.205 1.848 2.307 0.007 10 0 "[ . 1 . ]" 3
79 2 26 LEU O 2 30 ALA H . . 2.300 2.219 1.981 2.300 0.000 8 0 "[ . 1 . ]" 3
80 1 26 LEU C 1 30 ALA H . . 3.500 3.278 2.976 3.404 . 0 0 "[ . 1 . ]" 3
81 2 26 LEU C 2 30 ALA H . . 3.500 3.306 3.040 3.423 . 0 0 "[ . 1 . ]" 3
82 1 26 LEU O 1 30 ALA N . . 3.300 3.078 2.824 3.216 . 0 0 "[ . 1 . ]" 3
83 2 26 LEU O 2 30 ALA N . . 3.300 3.114 2.740 3.215 . 0 0 "[ . 1 . ]" 3
84 1 27 LEU O 1 31 GLY H . . 2.300 2.300 2.109 3.153 0.853 16 1 "[ . 1 .+ ]" 3
85 2 27 LEU O 2 31 GLY H . . 2.300 2.188 1.700 2.438 0.138 16 0 "[ . 1 . ]" 3
86 1 27 LEU C 1 31 GLY H . . 3.500 3.422 3.295 3.627 0.127 17 0 "[ . 1 . ]" 3
87 2 27 LEU C 2 31 GLY H . . 3.500 3.363 2.793 3.500 . 0 0 "[ . 1 . ]" 3
88 1 27 LEU O 1 31 GLY N . . 3.300 3.202 3.029 3.829 0.529 16 1 "[ . 1 .+ ]" 3
89 2 27 LEU O 2 31 GLY N . . 3.300 3.100 2.650 3.226 . 0 0 "[ . 1 . ]" 3
90 1 28 VAL O 1 32 VAL H . . 2.300 1.946 1.878 2.079 . 0 0 "[ . 1 . ]" 3
91 2 28 VAL O 2 32 VAL H . . 2.300 2.019 1.894 2.224 . 0 0 "[ . 1 . ]" 3
92 1 28 VAL C 1 32 VAL H . . 3.500 3.125 3.058 3.256 . 0 0 "[ . 1 . ]" 3
93 2 28 VAL C 2 32 VAL H . . 3.500 3.182 3.074 3.429 . 0 0 "[ . 1 . ]" 3
94 1 28 VAL O 1 32 VAL N . . 3.300 2.790 2.743 2.894 . 0 0 "[ . 1 . ]" 3
95 2 28 VAL O 2 32 VAL N . . 3.300 2.818 2.742 2.991 . 0 0 "[ . 1 . ]" 3
96 1 29 LEU O 1 33 GLY H . . 2.300 2.253 2.027 2.507 0.207 16 0 "[ . 1 . ]" 3
97 2 29 LEU O 2 33 GLY H . . 2.300 2.156 1.771 2.307 0.007 2 0 "[ . 1 . ]" 3
98 1 29 LEU C 1 33 GLY H . . 3.500 2.995 2.721 3.569 0.069 16 0 "[ . 1 . ]" 3
99 2 29 LEU C 2 33 GLY H . . 3.500 2.911 2.719 3.046 . 0 0 "[ . 1 . ]" 3
100 1 29 LEU O 1 33 GLY N . . 3.300 2.849 2.728 3.329 0.029 16 0 "[ . 1 . ]" 3
101 2 29 LEU O 2 33 GLY N . . 3.300 2.782 2.667 3.004 . 0 0 "[ . 1 . ]" 3
102 1 30 ALA O 1 34 PHE H . . 2.300 2.398 2.283 3.473 1.173 17 1 "[ . 1 . +]" 3
103 2 30 ALA O 2 34 PHE H . . 2.300 2.308 2.025 2.587 0.287 16 0 "[ . 1 . ]" 3
104 1 30 ALA C 1 34 PHE H . . 3.500 3.482 3.351 3.982 0.482 17 0 "[ . 1 . ]" 3
105 2 30 ALA C 2 34 PHE H . . 3.500 3.433 2.951 3.528 0.028 5 0 "[ . 1 . ]" 3
106 1 30 ALA O 1 34 PHE N . . 3.300 3.165 2.964 3.583 0.283 17 0 "[ . 1 . ]" 3
107 2 30 ALA O 2 34 PHE N . . 3.300 3.184 2.798 3.546 0.246 16 0 "[ . 1 . ]" 3
108 1 31 GLY O 1 35 PHE H . . 2.300 1.915 1.780 2.233 . 0 0 "[ . 1 . ]" 3
109 2 31 GLY O 2 35 PHE H . . 2.300 1.914 1.781 2.301 0.001 9 0 "[ . 1 . ]" 3
110 1 31 GLY C 1 35 PHE H . . 3.500 3.085 2.976 3.399 . 0 0 "[ . 1 . ]" 3
111 2 31 GLY C 2 35 PHE H . . 3.500 3.068 2.975 3.413 . 0 0 "[ . 1 . ]" 3
112 1 31 GLY O 1 35 PHE N . . 3.300 2.795 2.680 3.153 . 0 0 "[ . 1 . ]" 3
113 2 31 GLY O 2 35 PHE N . . 3.300 2.783 2.654 3.166 . 0 0 "[ . 1 . ]" 3
114 1 34 PHE O 1 37 HIS H . . 2.400 2.308 2.002 2.435 0.035 10 0 "[ . 1 . ]" 3
115 2 34 PHE O 2 37 HIS H . . 2.400 2.386 1.877 2.808 0.408 17 0 "[ . 1 . ]" 3
116 1 34 PHE C 1 37 HIS H . . 3.500 2.799 2.680 3.136 . 0 0 "[ . 1 . ]" 3
117 2 34 PHE C 2 37 HIS H . . 3.500 2.919 2.624 3.463 . 0 0 "[ . 1 . ]" 3
118 1 34 PHE O 1 37 HIS N . . 3.400 3.080 2.835 3.385 . 0 0 "[ . 1 . ]" 3
119 2 34 PHE O 2 37 HIS N . . 3.400 3.217 2.764 3.598 0.198 16 0 "[ . 1 . ]" 3
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