NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
579292 |
2mrl   |
25083 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mrl
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 534
_Distance_constraint_stats_list.Viol_count 168
_Distance_constraint_stats_list.Viol_total 29.641
_Distance_constraint_stats_list.Viol_max 0.086
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0088
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ARG 0.045 0.011 12 0 "[ . 1 . 2]"
1 4 ILE 0.536 0.036 8 0 "[ . 1 . 2]"
1 5 PHE 0.007 0.007 20 0 "[ . 1 . 2]"
1 6 MET 0.262 0.044 9 0 "[ . 1 . 2]"
1 7 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ARG 0.120 0.086 14 0 "[ . 1 . 2]"
1 9 THR 0.086 0.086 14 0 "[ . 1 . 2]"
1 10 GLU 0.108 0.078 13 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LEU 0.108 0.078 13 0 "[ . 1 . 2]"
1 13 GLU 0.008 0.005 20 0 "[ . 1 . 2]"
1 14 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 0.001 0.001 17 0 "[ . 1 . 2]"
1 16 LEU 0.008 0.005 20 0 "[ . 1 . 2]"
1 17 LYS 0.479 0.029 20 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 3 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 3 0 "[ . 1 . 2]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLN 0.001 0.001 11 0 "[ . 1 . 2]"
1 34 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ALA 0.004 0.003 5 0 "[ . 1 . 2]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ILE 0.001 0.000 20 0 "[ . 1 . 2]"
1 42 GLU 0.006 0.003 5 0 "[ . 1 . 2]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 LEU 0.180 0.058 10 0 "[ . 1 . 2]"
1 45 ASP 0.004 0.002 5 0 "[ . 1 . 2]"
1 46 ARG 0.008 0.006 1 0 "[ . 1 . 2]"
1 47 LEU 0.089 0.025 1 0 "[ . 1 . 2]"
1 48 LEU 0.053 0.014 12 0 "[ . 1 . 2]"
1 49 LEU 0.013 0.006 1 0 "[ . 1 . 2]"
1 50 ASP 0.004 0.002 4 0 "[ . 1 . 2]"
1 51 VAL 0.026 0.014 12 0 "[ . 1 . 2]"
1 52 ARG 0.000 0.000 15 0 "[ . 1 . 2]"
1 53 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 VAL 0.004 0.002 4 0 "[ . 1 . 2]"
1 57 ASP 0.006 0.005 1 0 "[ . 1 . 2]"
1 58 GLN 0.015 0.004 16 0 "[ . 1 . 2]"
1 59 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 GLN 0.024 0.016 16 0 "[ . 1 . 2]"
1 61 ILE 0.005 0.005 2 0 "[ . 1 . 2]"
1 63 ALA 0.018 0.016 16 0 "[ . 1 . 2]"
1 64 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 ALA 0.005 0.005 2 0 "[ . 1 . 2]"
1 66 ALA 0.019 0.007 1 0 "[ . 1 . 2]"
1 67 GLN 0.047 0.011 12 0 "[ . 1 . 2]"
1 68 ILE 0.395 0.044 9 0 "[ . 1 . 2]"
1 69 ILE 0.069 0.022 18 0 "[ . 1 . 2]"
1 70 VAL 0.027 0.007 16 0 "[ . 1 . 2]"
1 71 THR 0.001 0.001 3 0 "[ . 1 . 2]"
1 72 ASP 0.001 0.001 9 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 2 ASP H 1 3 ARG H . . 4.660 3.614 2.652 4.383 . 0 0 "[ . 1 . 2]" 1
2 1 3 ARG H 1 3 ARG HB2 . . 4.170 2.997 2.360 3.842 . 0 0 "[ . 1 . 2]" 1
3 1 47 LEU H 1 47 LEU HG . . 4.400 2.659 1.949 4.336 . 0 0 "[ . 1 . 2]" 1
4 1 3 ARG H 1 3 ARG HB3 . . 4.170 3.179 2.372 3.889 . 0 0 "[ . 1 . 2]" 1
5 1 47 LEU H 1 48 LEU HG . . 4.540 4.483 4.308 4.547 0.007 12 0 "[ . 1 . 2]" 1
6 1 3 ARG HA 1 4 ILE H . . 3.220 2.238 2.140 2.378 . 0 0 "[ . 1 . 2]" 1
7 1 4 ILE H 1 68 ILE HA . . 4.190 2.333 2.035 3.410 . 0 0 "[ . 1 . 2]" 1
8 1 4 ILE H 1 4 ILE HG13 . . 4.550 2.986 2.550 3.216 . 0 0 "[ . 1 . 2]" 1
9 1 4 ILE H 1 4 ILE HG12 . . 4.550 4.158 3.682 4.501 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE HA 1 5 PHE H . . 3.150 2.155 2.141 2.191 . 0 0 "[ . 1 . 2]" 1
11 1 4 ILE MG 1 5 PHE H . . 3.710 2.975 2.378 3.095 . 0 0 "[ . 1 . 2]" 1
12 1 5 PHE H 1 5 PHE QD . . 4.060 2.439 1.995 3.382 . 0 0 "[ . 1 . 2]" 1
13 1 5 PHE HA 1 6 MET H . . 3.210 2.215 2.141 2.343 . 0 0 "[ . 1 . 2]" 1
14 1 6 MET H 1 6 MET HB2 . . 4.160 3.036 2.396 4.039 . 0 0 "[ . 1 . 2]" 1
15 1 6 MET H 1 6 MET HB3 . . 4.160 3.616 3.353 3.771 . 0 0 "[ . 1 . 2]" 1
16 1 6 MET H 1 71 THR MG . . 3.920 2.964 1.949 3.752 . 0 0 "[ . 1 . 2]" 1
17 1 6 MET HA 1 7 THR H . . 3.250 2.267 2.238 2.396 . 0 0 "[ . 1 . 2]" 1
18 1 7 THR H 1 7 THR MG . . 3.420 2.434 2.039 3.303 . 0 0 "[ . 1 . 2]" 1
19 1 7 THR HB 1 8 ARG H . . 3.720 2.069 1.961 2.189 . 0 0 "[ . 1 . 2]" 1
20 1 7 THR MG 1 8 ARG H . . 4.420 3.553 2.635 3.713 . 0 0 "[ . 1 . 2]" 1
21 1 8 ARG H 1 70 VAL MG1 . . 5.030 4.455 3.841 5.008 . 0 0 "[ . 1 . 2]" 1
22 1 9 THR H 1 10 GLU H . . 3.860 2.614 2.431 2.821 . 0 0 "[ . 1 . 2]" 1
23 1 7 THR HB 1 9 THR H . . 4.190 3.307 2.640 3.741 . 0 0 "[ . 1 . 2]" 1
24 1 9 THR H 1 9 THR HB . . 3.700 2.924 2.526 3.642 . 0 0 "[ . 1 . 2]" 1
25 1 9 THR H 1 9 THR MG . . 3.960 3.514 2.326 3.796 . 0 0 "[ . 1 . 2]" 1
26 1 8 ARG H 1 9 THR H . . 4.000 2.841 2.699 2.995 . 0 0 "[ . 1 . 2]" 1
27 1 9 THR HB 1 10 GLU H . . 3.830 2.665 2.208 3.784 . 0 0 "[ . 1 . 2]" 1
28 1 7 THR MG 1 10 GLU H . . 5.060 4.158 3.831 4.634 . 0 0 "[ . 1 . 2]" 1
29 1 9 THR MG 1 10 GLU H . . 5.240 3.726 3.421 4.170 . 0 0 "[ . 1 . 2]" 1
30 1 10 GLU H 1 11 ALA H . . 3.770 2.616 2.304 2.659 . 0 0 "[ . 1 . 2]" 1
31 1 8 ARG HA 1 11 ALA H . . 4.580 3.779 3.317 4.005 . 0 0 "[ . 1 . 2]" 1
32 1 11 ALA H 1 11 ALA MB . . 3.290 2.135 2.034 2.235 . 0 0 "[ . 1 . 2]" 1
33 1 11 ALA H 1 12 LEU H . . 3.720 2.788 2.769 2.827 . 0 0 "[ . 1 . 2]" 1
34 1 12 LEU H 1 12 LEU HG . . 3.690 2.198 1.949 3.343 . 0 0 "[ . 1 . 2]" 1
35 1 11 ALA MB 1 12 LEU H . . 3.740 2.815 2.727 2.897 . 0 0 "[ . 1 . 2]" 1
36 1 12 LEU H 1 13 GLU H . . 3.690 2.856 2.823 2.894 . 0 0 "[ . 1 . 2]" 1
37 1 13 GLU H 1 14 PHE H . . 3.760 2.710 2.572 2.839 . 0 0 "[ . 1 . 2]" 1
38 1 11 ALA HA 1 14 PHE H . . 4.290 3.246 3.109 3.367 . 0 0 "[ . 1 . 2]" 1
39 1 14 PHE H 1 14 PHE HB3 . . 3.550 2.357 2.322 2.381 . 0 0 "[ . 1 . 2]" 1
40 1 14 PHE H 1 14 PHE HB2 . . 3.550 2.739 2.698 2.784 . 0 0 "[ . 1 . 2]" 1
41 1 12 LEU HA 1 15 LEU H . . 4.360 3.478 3.324 3.754 . 0 0 "[ . 1 . 2]" 1
42 1 15 LEU H 1 15 LEU HB3 . . 4.080 3.268 2.332 3.594 . 0 0 "[ . 1 . 2]" 1
43 1 15 LEU H 1 15 LEU HG . . 3.690 2.264 1.946 2.800 . 0 0 "[ . 1 . 2]" 1
44 1 15 LEU H 1 15 LEU HB2 . . 4.080 2.804 2.247 3.588 . 0 0 "[ . 1 . 2]" 1
45 1 15 LEU H 1 15 LEU MD2 . . 4.570 3.424 3.043 4.040 . 0 0 "[ . 1 . 2]" 1
46 1 15 LEU H 1 15 LEU MD1 . . 4.570 3.483 3.169 4.005 . 0 0 "[ . 1 . 2]" 1
47 1 14 PHE H 1 15 LEU H . . 4.200 2.654 2.561 2.780 . 0 0 "[ . 1 . 2]" 1
48 1 16 LEU H 1 16 LEU HB3 . . 3.610 2.865 2.419 3.536 . 0 0 "[ . 1 . 2]" 1
49 1 16 LEU H 1 16 LEU HB2 . . 3.610 2.378 2.132 2.668 . 0 0 "[ . 1 . 2]" 1
50 1 16 LEU H 1 17 LYS H . . 3.820 2.410 2.334 2.533 . 0 0 "[ . 1 . 2]" 1
51 1 37 ASP H 1 37 ASP HB3 . . 4.170 2.853 2.357 3.559 . 0 0 "[ . 1 . 2]" 1
52 1 37 ASP H 1 37 ASP HB2 . . 4.170 2.372 2.186 2.725 . 0 0 "[ . 1 . 2]" 1
53 1 18 ALA H 1 18 ALA MB . . 3.330 2.137 2.030 2.234 . 0 0 "[ . 1 . 2]" 1
54 1 18 ALA H 1 19 HIS H . . 3.840 2.724 2.517 2.824 . 0 0 "[ . 1 . 2]" 1
55 1 16 LEU HA 1 19 HIS H . . 4.600 3.665 3.398 4.142 . 0 0 "[ . 1 . 2]" 1
56 1 17 LYS HA 1 19 HIS H . . 5.220 4.140 3.773 4.529 . 0 0 "[ . 1 . 2]" 1
57 1 19 HIS H 1 19 HIS HB2 . . 3.640 2.277 2.189 2.382 . 0 0 "[ . 1 . 2]" 1
58 1 19 HIS H 1 19 HIS HB3 . . 3.640 3.110 2.688 3.534 . 0 0 "[ . 1 . 2]" 1
59 1 18 ALA MB 1 19 HIS H . . 3.810 2.726 2.424 2.915 . 0 0 "[ . 1 . 2]" 1
60 1 19 HIS H 1 20 GLN H . . 4.060 2.676 2.433 2.846 . 0 0 "[ . 1 . 2]" 1
61 1 17 LYS HA 1 20 GLN H . . 4.330 3.465 2.970 3.779 . 0 0 "[ . 1 . 2]" 1
62 1 20 GLN H 1 20 GLN HB3 . . 3.870 2.851 2.575 3.546 . 0 0 "[ . 1 . 2]" 1
63 1 20 GLN H 1 20 GLN HB2 . . 3.870 2.328 2.171 2.471 . 0 0 "[ . 1 . 2]" 1
64 1 21 THR H 1 21 THR HB . . 3.570 2.900 2.621 3.546 . 0 0 "[ . 1 . 2]" 1
65 1 20 GLN HB3 1 21 THR H . . 4.440 2.809 2.181 3.659 . 0 0 "[ . 1 . 2]" 1
66 1 20 GLN HB2 1 21 THR H . . 4.440 3.654 2.672 3.953 . 0 0 "[ . 1 . 2]" 1
67 1 21 THR H 1 21 THR MG . . 4.140 3.591 2.745 3.797 . 0 0 "[ . 1 . 2]" 1
68 1 21 THR H 1 22 ALA H . . 3.660 2.494 2.335 2.817 . 0 0 "[ . 1 . 2]" 1
69 1 21 THR HB 1 22 ALA H . . 3.930 2.792 2.389 3.568 . 0 0 "[ . 1 . 2]" 1
70 1 22 ALA H 1 22 ALA MB . . 3.300 2.154 2.032 2.246 . 0 0 "[ . 1 . 2]" 1
71 1 22 ALA H 1 23 VAL MG2 . . 4.490 4.190 3.950 4.451 . 0 0 "[ . 1 . 2]" 1
72 1 22 ALA H 1 23 VAL HB . . 5.270 4.941 4.809 5.108 . 0 0 "[ . 1 . 2]" 1
73 1 22 ALA MB 1 23 VAL H . . 3.830 2.484 2.167 2.962 . 0 0 "[ . 1 . 2]" 1
74 1 23 VAL H 1 23 VAL MG2 . . 3.490 2.170 2.002 2.448 . 0 0 "[ . 1 . 2]" 1
75 1 23 VAL H 1 23 VAL HB . . 3.540 2.581 2.506 2.640 . 0 0 "[ . 1 . 2]" 1
76 1 19 HIS HA 1 23 VAL H . . 4.460 3.782 3.332 4.160 . 0 0 "[ . 1 . 2]" 1
77 1 20 GLN HA 1 23 VAL H . . 4.800 3.911 3.520 4.283 . 0 0 "[ . 1 . 2]" 1
78 1 22 ALA H 1 23 VAL H . . 3.830 2.730 2.517 2.985 . 0 0 "[ . 1 . 2]" 1
79 1 24 ASP H 1 25 LYS H . . 3.970 2.457 2.323 2.670 . 0 0 "[ . 1 . 2]" 1
80 1 21 THR HA 1 24 ASP H . . 4.370 3.558 3.271 3.790 . 0 0 "[ . 1 . 2]" 1
81 1 24 ASP H 1 24 ASP HB3 . . 4.040 2.592 2.289 3.522 . 0 0 "[ . 1 . 2]" 1
82 1 24 ASP H 1 24 ASP HB2 . . 4.040 2.581 2.231 2.929 . 0 0 "[ . 1 . 2]" 1
83 1 23 VAL HB 1 24 ASP H . . 3.890 2.791 2.511 2.991 . 0 0 "[ . 1 . 2]" 1
84 1 23 VAL MG2 1 24 ASP H . . 4.130 3.877 3.781 3.967 . 0 0 "[ . 1 . 2]" 1
85 1 25 LYS H 1 26 ILE H . . 4.650 2.683 2.490 2.895 . 0 0 "[ . 1 . 2]" 1
86 1 22 ALA HA 1 26 ILE H . . 4.850 4.596 4.065 4.846 . 0 0 "[ . 1 . 2]" 1
87 1 26 ILE H 1 26 ILE HB . . 3.880 2.947 2.514 3.624 . 0 0 "[ . 1 . 2]" 1
88 1 26 ILE H 1 26 ILE HG12 . . 4.160 2.477 1.946 3.599 . 0 0 "[ . 1 . 2]" 1
89 1 26 ILE H 1 26 ILE HG13 . . 4.160 2.888 2.041 3.598 . 0 0 "[ . 1 . 2]" 1
90 1 26 ILE H 1 26 ILE MG . . 4.090 3.297 2.301 3.788 . 0 0 "[ . 1 . 2]" 1
91 1 27 GLY H 1 28 HIS H . . 4.560 2.417 2.091 2.611 . 0 0 "[ . 1 . 2]" 1
92 1 26 ILE H 1 27 GLY H . . 4.200 2.502 2.368 2.565 . 0 0 "[ . 1 . 2]" 1
93 1 28 HIS H 1 28 HIS HB2 . . 4.080 2.286 2.084 2.562 . 0 0 "[ . 1 . 2]" 1
94 1 28 HIS H 1 28 HIS HB3 . . 4.080 3.509 3.322 3.686 . 0 0 "[ . 1 . 2]" 1
95 1 26 ILE HB 1 28 HIS H . . 5.500 3.355 2.489 4.792 . 0 0 "[ . 1 . 2]" 1
96 1 34 THR H 1 37 ASP HB3 . . 4.670 4.181 3.605 4.666 . 0 0 "[ . 1 . 2]" 1
97 1 34 THR H 1 37 ASP HB2 . . 4.670 3.323 2.455 4.129 . 0 0 "[ . 1 . 2]" 1
98 1 34 THR H 1 34 THR MG . . 4.070 3.362 2.705 3.722 . 0 0 "[ . 1 . 2]" 1
99 1 33 GLN HA 1 34 THR H . . 3.370 2.250 2.138 2.475 . 0 0 "[ . 1 . 2]" 1
100 1 35 PRO HA 1 38 HIS H . . 4.760 3.834 3.536 4.219 . 0 0 "[ . 1 . 2]" 1
101 1 39 ALA H 1 39 ALA MB . . 3.270 2.131 2.028 2.239 . 0 0 "[ . 1 . 2]" 1
102 1 39 ALA H 1 40 ALA H . . 4.270 2.506 2.302 2.730 . 0 0 "[ . 1 . 2]" 1
103 1 40 ALA H 1 40 ALA MB . . 3.210 2.119 2.023 2.234 . 0 0 "[ . 1 . 2]" 1
104 1 41 ILE H 1 41 ILE HB . . 3.770 2.752 2.572 3.610 . 0 0 "[ . 1 . 2]" 1
105 1 41 ILE H 1 41 ILE MD . . 4.520 3.379 3.011 3.706 . 0 0 "[ . 1 . 2]" 1
106 1 40 ALA H 1 41 ILE H . . 3.790 2.710 2.542 2.774 . 0 0 "[ . 1 . 2]" 1
107 1 41 ILE H 1 42 GLU H . . 3.750 2.727 2.625 2.786 . 0 0 "[ . 1 . 2]" 1
108 1 42 GLU H 1 42 GLU HB3 . . 3.350 2.377 2.344 2.433 . 0 0 "[ . 1 . 2]" 1
109 1 41 ILE HB 1 42 GLU H . . 4.160 3.071 2.714 3.957 . 0 0 "[ . 1 . 2]" 1
110 1 42 GLU H 1 43 ALA MB . . 5.290 4.406 4.196 4.616 . 0 0 "[ . 1 . 2]" 1
111 1 41 ILE MG 1 42 GLU H . . 4.230 3.740 3.595 3.902 . 0 0 "[ . 1 . 2]" 1
112 1 42 GLU HB3 1 43 ALA H . . 3.990 3.750 2.233 3.950 . 0 0 "[ . 1 . 2]" 1
113 1 43 ALA H 1 43 ALA MB . . 3.190 2.165 2.057 2.281 . 0 0 "[ . 1 . 2]" 1
114 1 41 ILE MG 1 43 ALA H . . 5.390 4.827 4.608 5.344 . 0 0 "[ . 1 . 2]" 1
115 1 43 ALA H 1 44 LEU H . . 3.930 2.441 2.342 2.690 . 0 0 "[ . 1 . 2]" 1
116 1 44 LEU H 1 44 LEU HG . . 3.730 2.626 1.991 3.788 0.058 10 0 "[ . 1 . 2]" 1
117 1 43 ALA MB 1 44 LEU H . . 3.840 2.700 2.379 2.934 . 0 0 "[ . 1 . 2]" 1
118 1 42 GLU HA 1 45 ASP H . . 4.410 3.870 3.596 4.024 . 0 0 "[ . 1 . 2]" 1
119 1 43 ALA HA 1 45 ASP H . . 4.840 4.047 3.695 4.689 . 0 0 "[ . 1 . 2]" 1
120 1 45 ASP H 1 45 ASP HB3 . . 3.930 2.629 2.321 2.925 . 0 0 "[ . 1 . 2]" 1
121 1 45 ASP H 1 45 ASP HB2 . . 3.930 2.448 2.199 2.759 . 0 0 "[ . 1 . 2]" 1
122 1 44 LEU HB3 1 45 ASP H . . 4.370 3.720 3.396 3.996 . 0 0 "[ . 1 . 2]" 1
123 1 44 LEU HG 1 45 ASP H . . 5.440 4.496 2.265 5.133 . 0 0 "[ . 1 . 2]" 1
124 1 44 LEU HB2 1 45 ASP H . . 4.370 2.894 2.291 3.788 . 0 0 "[ . 1 . 2]" 1
125 1 41 ILE MG 1 45 ASP H . . 5.500 4.017 3.340 5.493 . 0 0 "[ . 1 . 2]" 1
126 1 45 ASP H 1 48 LEU HG . . 5.500 4.996 4.747 5.306 . 0 0 "[ . 1 . 2]" 1
127 1 45 ASP H 1 46 ARG H . . 3.650 2.750 2.520 2.995 . 0 0 "[ . 1 . 2]" 1
128 1 44 LEU H 1 45 ASP H . . 3.690 2.684 2.457 2.914 . 0 0 "[ . 1 . 2]" 1
129 1 43 ALA HA 1 46 ARG H . . 4.310 3.660 3.318 4.024 . 0 0 "[ . 1 . 2]" 1
130 1 45 ASP HB3 1 46 ARG H . . 4.130 2.746 2.162 3.033 . 0 0 "[ . 1 . 2]" 1
131 1 45 ASP HB2 1 46 ARG H . . 4.130 3.898 3.391 4.127 . 0 0 "[ . 1 . 2]" 1
132 1 47 LEU HG 1 48 LEU H . . 4.080 2.923 2.007 3.966 . 0 0 "[ . 1 . 2]" 1
133 1 48 LEU H 1 48 LEU QD . . 4.210 3.030 2.820 3.204 . 0 0 "[ . 1 . 2]" 1
134 1 45 ASP HA 1 48 LEU H . . 4.560 3.694 3.580 3.791 . 0 0 "[ . 1 . 2]" 1
135 1 44 LEU HA 1 48 LEU H . . 5.000 4.130 3.809 4.420 . 0 0 "[ . 1 . 2]" 1
136 1 47 LEU H 1 48 LEU H . . 3.960 2.770 2.623 2.947 . 0 0 "[ . 1 . 2]" 1
137 1 48 LEU H 1 48 LEU HG . . 4.290 2.213 1.952 2.476 . 0 0 "[ . 1 . 2]" 1
138 1 49 LEU H 1 49 LEU HB2 . . 3.860 2.483 2.198 2.749 . 0 0 "[ . 1 . 2]" 1
139 1 49 LEU H 1 49 LEU MD1 . . 5.420 4.028 3.273 4.263 . 0 0 "[ . 1 . 2]" 1
140 1 49 LEU H 1 49 LEU MD2 . . 5.420 4.131 3.586 4.343 . 0 0 "[ . 1 . 2]" 1
141 1 49 LEU H 1 49 LEU HB3 . . 3.860 2.669 2.327 3.573 . 0 0 "[ . 1 . 2]" 1
142 1 49 LEU H 1 49 LEU HG . . 4.440 4.114 2.446 4.445 0.005 20 0 "[ . 1 . 2]" 1
143 1 48 LEU H 1 49 LEU H . . 3.940 2.817 2.613 2.992 . 0 0 "[ . 1 . 2]" 1
144 1 49 LEU HB3 1 50 ASP H . . 4.260 2.714 2.309 3.773 . 0 0 "[ . 1 . 2]" 1
145 1 49 LEU HB2 1 50 ASP H . . 4.260 3.689 2.626 4.047 . 0 0 "[ . 1 . 2]" 1
146 1 46 ARG HA 1 50 ASP H . . 4.530 4.034 3.757 4.251 . 0 0 "[ . 1 . 2]" 1
147 1 47 LEU HA 1 50 ASP H . . 4.710 3.619 3.285 3.749 . 0 0 "[ . 1 . 2]" 1
148 1 50 ASP H 1 50 ASP HB3 . . 3.570 3.536 3.508 3.569 . 0 0 "[ . 1 . 2]" 1
149 1 50 ASP H 1 50 ASP HB2 . . 4.010 2.262 2.206 2.355 . 0 0 "[ . 1 . 2]" 1
150 1 50 ASP H 1 51 VAL H . . 3.830 2.854 2.515 2.989 . 0 0 "[ . 1 . 2]" 1
151 1 49 LEU H 1 50 ASP H . . 3.700 2.737 2.476 2.863 . 0 0 "[ . 1 . 2]" 1
152 1 51 VAL H 1 52 ARG H . . 3.830 2.690 2.364 2.900 . 0 0 "[ . 1 . 2]" 1
153 1 47 LEU HA 1 51 VAL H . . 4.830 3.917 3.680 4.138 . 0 0 "[ . 1 . 2]" 1
154 1 50 ASP HB3 1 51 VAL H . . 4.380 3.037 2.798 3.654 . 0 0 "[ . 1 . 2]" 1
155 1 50 ASP HB2 1 51 VAL H . . 4.710 2.490 2.277 2.963 . 0 0 "[ . 1 . 2]" 1
156 1 51 VAL H 1 51 VAL HB . . 3.670 2.756 2.466 3.644 . 0 0 "[ . 1 . 2]" 1
157 1 51 VAL H 1 51 VAL MG2 . . 4.080 2.557 1.917 3.764 . 0 0 "[ . 1 . 2]" 1
158 1 51 VAL H 1 51 VAL MG1 . . 4.080 3.050 2.103 3.767 . 0 0 "[ . 1 . 2]" 1
159 1 51 VAL MG2 1 52 ARG H . . 4.820 3.549 2.137 3.969 . 0 0 "[ . 1 . 2]" 1
160 1 48 LEU HA 1 52 ARG H . . 4.770 4.087 3.866 4.245 . 0 0 "[ . 1 . 2]" 1
161 1 51 VAL MG1 1 52 ARG H . . 4.820 3.292 2.297 3.981 . 0 0 "[ . 1 . 2]" 1
162 1 53 ALA H 1 53 ALA MB . . 3.280 2.302 2.191 2.364 . 0 0 "[ . 1 . 2]" 1
163 1 49 LEU HA 1 53 ALA H . . 4.910 4.069 3.703 4.271 . 0 0 "[ . 1 . 2]" 1
164 1 52 ARG H 1 53 ALA H . . 5.060 2.476 2.316 2.701 . 0 0 "[ . 1 . 2]" 1
165 1 53 ALA H 1 54 ARG H . . 4.090 2.692 2.453 2.879 . 0 0 "[ . 1 . 2]" 1
166 1 54 ARG H 1 55 ARG H . . 3.930 2.846 2.728 2.920 . 0 0 "[ . 1 . 2]" 1
167 1 53 ALA MB 1 54 ARG H . . 4.340 3.497 3.112 3.630 . 0 0 "[ . 1 . 2]" 1
168 1 54 ARG H 1 54 ARG HG3 . . 4.580 3.015 2.533 4.433 . 0 0 "[ . 1 . 2]" 1
169 1 54 ARG H 1 54 ARG HG2 . . 4.580 3.746 2.985 4.580 . 0 0 "[ . 1 . 2]" 1
170 1 55 ARG H 1 55 ARG HB2 . . 4.180 2.544 2.323 2.732 . 0 0 "[ . 1 . 2]" 1
171 1 55 ARG H 1 55 ARG HB3 . . 4.180 3.701 3.579 3.821 . 0 0 "[ . 1 . 2]" 1
172 1 56 VAL H 1 56 VAL HB . . 3.870 2.889 2.502 3.678 . 0 0 "[ . 1 . 2]" 1
173 1 51 VAL HA 1 56 VAL H . . 4.240 3.723 3.268 4.236 . 0 0 "[ . 1 . 2]" 1
174 1 55 ARG H 1 56 VAL H . . 3.390 2.499 2.250 2.749 . 0 0 "[ . 1 . 2]" 1
175 1 58 GLN H 1 70 VAL MG1 . . 4.450 4.426 4.102 4.454 0.004 16 0 "[ . 1 . 2]" 1
176 1 57 ASP H 1 58 GLN H . . 4.560 4.404 4.363 4.480 . 0 0 "[ . 1 . 2]" 1
177 1 58 GLN HA 1 59 PHE H . . 3.170 2.245 2.209 2.339 . 0 0 "[ . 1 . 2]" 1
178 1 59 PHE H 1 69 ILE HA . . 4.340 3.579 2.874 4.259 . 0 0 "[ . 1 . 2]" 1
179 1 58 GLN HB2 1 59 PHE H . . 4.140 2.874 2.581 3.016 . 0 0 "[ . 1 . 2]" 1
180 1 58 GLN HB3 1 59 PHE H . . 4.170 4.030 3.790 4.167 . 0 0 "[ . 1 . 2]" 1
181 1 59 PHE H 1 70 VAL MG2 . . 4.570 3.835 3.210 4.508 . 0 0 "[ . 1 . 2]" 1
182 1 59 PHE HA 1 60 GLN H . . 3.490 2.352 2.200 2.579 . 0 0 "[ . 1 . 2]" 1
183 1 59 PHE HB3 1 60 GLN H . . 4.370 3.401 2.110 3.929 . 0 0 "[ . 1 . 2]" 1
184 1 59 PHE HB2 1 60 GLN H . . 4.370 3.929 2.419 4.259 . 0 0 "[ . 1 . 2]" 1
185 1 60 GLN HE22 1 63 ALA HA . . 4.780 4.135 2.881 4.776 . 0 0 "[ . 1 . 2]" 1
186 1 61 ILE H 1 61 ILE HB . . 4.090 3.045 2.508 3.655 . 0 0 "[ . 1 . 2]" 1
187 1 61 ILE H 1 61 ILE MG . . 4.080 3.180 2.335 3.798 . 0 0 "[ . 1 . 2]" 1
188 1 61 ILE H 1 61 ILE HG12 . . 4.020 2.707 1.952 3.747 . 0 0 "[ . 1 . 2]" 1
189 1 61 ILE H 1 61 ILE HG13 . . 4.020 2.770 1.949 3.738 . 0 0 "[ . 1 . 2]" 1
190 1 60 GLN HA 1 61 ILE H . . 3.320 2.205 2.139 2.578 . 0 0 "[ . 1 . 2]" 1
191 1 50 ASP HB3 1 56 VAL H . . 5.290 4.932 4.165 5.292 0.002 4 0 "[ . 1 . 2]" 1
192 1 63 ALA MB 1 64 SER H . . 4.710 3.029 2.114 3.719 . 0 0 "[ . 1 . 2]" 1
193 1 66 ALA H 1 66 ALA MB . . 3.250 2.236 2.035 2.837 . 0 0 "[ . 1 . 2]" 1
194 1 3 ARG HA 1 67 GLN H . . 4.050 3.919 3.611 4.061 0.011 12 0 "[ . 1 . 2]" 1
195 1 66 ALA HA 1 67 GLN H . . 3.180 2.230 2.142 2.532 . 0 0 "[ . 1 . 2]" 1
196 1 67 GLN H 1 67 GLN HB3 . . 3.790 3.197 2.366 3.783 . 0 0 "[ . 1 . 2]" 1
197 1 67 GLN H 1 67 GLN HB2 . . 3.790 2.597 2.194 3.095 . 0 0 "[ . 1 . 2]" 1
198 1 66 ALA MB 1 67 GLN H . . 3.790 3.055 2.122 3.709 . 0 0 "[ . 1 . 2]" 1
199 1 68 ILE H 1 68 ILE HG12 . . 4.630 4.110 2.380 4.590 . 0 0 "[ . 1 . 2]" 1
200 1 68 ILE H 1 68 ILE HG13 . . 4.630 3.523 2.801 4.027 . 0 0 "[ . 1 . 2]" 1
201 1 68 ILE H 1 68 ILE HB . . 3.890 2.769 2.510 2.903 . 0 0 "[ . 1 . 2]" 1
202 1 68 ILE H 1 68 ILE MD . . 4.090 2.603 1.993 3.511 . 0 0 "[ . 1 . 2]" 1
203 1 67 GLN HB3 1 68 ILE H . . 4.810 3.541 2.473 4.361 . 0 0 "[ . 1 . 2]" 1
204 1 67 GLN HB2 1 68 ILE H . . 4.810 4.162 3.427 4.599 . 0 0 "[ . 1 . 2]" 1
205 1 67 GLN HA 1 68 ILE H . . 3.220 2.239 2.142 2.431 . 0 0 "[ . 1 . 2]" 1
206 1 5 PHE HA 1 69 ILE H . . 4.250 3.459 2.862 3.953 . 0 0 "[ . 1 . 2]" 1
207 1 68 ILE HA 1 69 ILE H . . 3.300 2.197 2.141 2.288 . 0 0 "[ . 1 . 2]" 1
208 1 69 ILE H 1 69 ILE HB . . 3.750 2.678 2.510 2.843 . 0 0 "[ . 1 . 2]" 1
209 1 69 ILE H 1 69 ILE MG . . 3.910 3.856 3.770 3.917 0.007 4 0 "[ . 1 . 2]" 1
210 1 68 ILE MG 1 69 ILE H . . 3.880 2.446 1.916 3.189 . 0 0 "[ . 1 . 2]" 1
211 1 58 GLN HA 1 70 VAL H . . 4.330 2.683 2.155 3.232 . 0 0 "[ . 1 . 2]" 1
212 1 69 ILE HA 1 70 VAL H . . 3.290 2.194 2.140 2.327 . 0 0 "[ . 1 . 2]" 1
213 1 58 GLN HB2 1 70 VAL H . . 3.760 2.414 2.127 3.069 . 0 0 "[ . 1 . 2]" 1
214 1 70 VAL H 1 70 VAL HB . . 4.210 2.546 2.498 2.655 . 0 0 "[ . 1 . 2]" 1
215 1 70 VAL H 1 70 VAL MG2 . . 3.360 2.396 1.985 2.750 . 0 0 "[ . 1 . 2]" 1
216 1 71 THR H 1 72 ASP H . . 4.090 3.772 3.640 4.070 . 0 0 "[ . 1 . 2]" 1
217 1 70 VAL HA 1 71 THR H . . 3.150 2.177 2.139 2.314 . 0 0 "[ . 1 . 2]" 1
218 1 70 VAL HB 1 71 THR H . . 4.800 4.273 4.010 4.477 . 0 0 "[ . 1 . 2]" 1
219 1 70 VAL MG1 1 71 THR H . . 3.980 2.690 2.063 3.434 . 0 0 "[ . 1 . 2]" 1
220 1 69 ILE MG 1 71 THR H . . 4.930 4.157 3.464 4.929 . 0 0 "[ . 1 . 2]" 1
221 1 70 VAL MG2 1 71 THR H . . 5.130 4.099 3.913 4.310 . 0 0 "[ . 1 . 2]" 1
222 1 71 THR MG 1 72 ASP H . . 4.940 4.185 4.112 4.301 . 0 0 "[ . 1 . 2]" 1
223 1 70 VAL MG1 1 72 ASP H . . 3.470 3.063 2.792 3.471 0.001 9 0 "[ . 1 . 2]" 1
224 1 7 THR H 1 10 GLU H . . 4.880 3.437 3.269 3.623 . 0 0 "[ . 1 . 2]" 1
225 1 5 PHE H 1 6 MET H . . 4.830 4.515 4.343 4.626 . 0 0 "[ . 1 . 2]" 1
226 1 6 MET H 1 7 THR H . . 5.130 4.338 4.193 4.480 . 0 0 "[ . 1 . 2]" 1
227 1 2 ASP HA 1 3 ARG H . . 3.240 2.457 2.140 2.882 . 0 0 "[ . 1 . 2]" 1
228 1 4 ILE HB 1 68 ILE HB . . 5.140 4.300 3.955 5.055 . 0 0 "[ . 1 . 2]" 1
229 1 4 ILE MD 1 66 ALA HA . . 5.140 4.108 3.260 5.142 0.002 8 0 "[ . 1 . 2]" 1
230 1 69 ILE MG 1 70 VAL H . . 3.890 2.440 1.981 3.018 . 0 0 "[ . 1 . 2]" 1
231 1 9 THR HA 1 9 THR MG . . 3.550 2.216 2.083 2.377 . 0 0 "[ . 1 . 2]" 1
232 1 10 GLU HA 1 13 GLU H . . 3.930 3.650 3.514 3.736 . 0 0 "[ . 1 . 2]" 1
233 1 14 PHE HA 1 14 PHE QD . . 4.410 2.214 2.199 2.251 . 0 0 "[ . 1 . 2]" 1
234 1 15 LEU HA 1 15 LEU HG . . 4.150 3.141 2.535 3.684 . 0 0 "[ . 1 . 2]" 1
235 1 19 HIS HA 1 23 VAL MG2 . . 3.710 3.589 3.270 3.708 . 0 0 "[ . 1 . 2]" 1
236 1 21 THR MG 1 22 ALA H . . 4.310 3.868 3.534 4.253 . 0 0 "[ . 1 . 2]" 1
237 1 21 THR HA 1 21 THR MG . . 3.500 2.197 2.032 2.348 . 0 0 "[ . 1 . 2]" 1
238 1 22 ALA MB 1 23 VAL HA . . 4.560 3.751 3.628 3.890 . 0 0 "[ . 1 . 2]" 1
239 1 23 VAL HA 1 23 VAL MG2 . . 3.450 2.366 2.285 2.433 . 0 0 "[ . 1 . 2]" 1
240 1 23 VAL HA 1 26 ILE MD . . 4.680 3.473 2.036 4.669 . 0 0 "[ . 1 . 2]" 1
241 1 26 ILE H 1 26 ILE MD . . 4.640 3.421 2.990 3.767 . 0 0 "[ . 1 . 2]" 1
242 1 28 HIS HA 1 29 PRO HD2 . . 3.770 2.453 2.445 2.455 . 0 0 "[ . 1 . 2]" 1
243 1 33 GLN HA 1 33 GLN HG3 . . 4.180 3.163 2.174 4.165 . 0 0 "[ . 1 . 2]" 1
244 1 41 ILE HA 1 41 ILE MG . . 3.540 2.319 2.265 2.389 . 0 0 "[ . 1 . 2]" 1
245 1 40 ALA MB 1 41 ILE H . . 3.610 2.853 2.752 2.955 . 0 0 "[ . 1 . 2]" 1
246 1 12 LEU HA 1 12 LEU HG . . 4.260 3.087 2.271 3.674 . 0 0 "[ . 1 . 2]" 1
247 1 44 LEU HA 1 44 LEU MD2 . . 4.060 2.531 2.056 4.051 . 0 0 "[ . 1 . 2]" 1
248 1 44 LEU HA 1 47 LEU HG . . 4.330 3.101 2.524 4.333 0.003 17 0 "[ . 1 . 2]" 1
249 1 48 LEU HA 1 48 LEU HG . . 3.870 2.973 2.797 3.222 . 0 0 "[ . 1 . 2]" 1
250 1 47 LEU HA 1 48 LEU HA . . 5.310 4.802 4.753 4.830 . 0 0 "[ . 1 . 2]" 1
251 1 52 ARG HA 1 52 ARG HD2 . . 5.300 3.881 2.138 4.887 . 0 0 "[ . 1 . 2]" 1
252 1 52 ARG HA 1 52 ARG HD3 . . 5.300 4.034 2.065 5.258 . 0 0 "[ . 1 . 2]" 1
253 1 60 GLN HE21 1 63 ALA HA . . 4.780 4.015 2.782 4.780 . 0 0 "[ . 1 . 2]" 1
254 1 65 ALA MB 1 66 ALA H . . 3.810 2.344 1.986 3.258 . 0 0 "[ . 1 . 2]" 1
255 1 4 ILE MD 1 66 ALA MB . . 3.780 2.708 2.045 3.378 . 0 0 "[ . 1 . 2]" 1
256 1 61 ILE MD 1 65 ALA MB . . 5.220 4.430 1.928 5.225 0.005 2 0 "[ . 1 . 2]" 1
257 1 6 MET HB2 1 68 ILE MG . . 4.570 3.520 2.720 4.614 0.044 9 0 "[ . 1 . 2]" 1
258 1 66 ALA MB 1 68 ILE MD . . 4.190 2.611 1.909 3.327 . 0 0 "[ . 1 . 2]" 1
259 1 3 ARG HB3 1 69 ILE MD . . 4.650 2.489 1.870 3.962 . 0 0 "[ . 1 . 2]" 1
260 1 69 ILE MD 1 69 ILE MG . . 3.170 3.095 2.004 3.168 . 0 0 "[ . 1 . 2]" 1
261 1 10 GLU HA 1 12 LEU H . . 4.360 3.577 3.519 3.660 . 0 0 "[ . 1 . 2]" 1
262 1 69 ILE HA 1 69 ILE MD . . 4.030 3.299 2.231 3.394 . 0 0 "[ . 1 . 2]" 1
263 1 68 ILE H 1 69 ILE MD . . 4.300 3.548 2.882 4.152 . 0 0 "[ . 1 . 2]" 1
264 1 71 THR H 1 71 THR MG . . 3.540 2.422 1.912 3.133 . 0 0 "[ . 1 . 2]" 1
265 1 5 PHE QD 1 71 THR MG . . 3.800 2.908 1.905 3.788 . 0 0 "[ . 1 . 2]" 1
266 1 69 ILE MG 1 71 THR MG . . 4.200 3.436 2.968 4.201 0.001 3 0 "[ . 1 . 2]" 1
267 1 58 GLN HB2 1 69 ILE MD . . 5.110 4.912 3.155 5.112 0.002 6 0 "[ . 1 . 2]" 1
268 1 41 ILE HA 1 44 LEU MD2 . . 4.920 3.687 2.113 4.463 . 0 0 "[ . 1 . 2]" 1
269 1 23 VAL HA 1 23 VAL MG1 . . 3.670 2.316 2.272 2.389 . 0 0 "[ . 1 . 2]" 1
270 1 41 ILE HA 1 44 LEU HG . . 4.280 3.018 2.012 4.280 0.000 20 0 "[ . 1 . 2]" 1
271 1 11 ALA HA 1 14 PHE HB2 . . 4.270 3.658 3.313 3.994 . 0 0 "[ . 1 . 2]" 1
272 1 11 ALA HA 1 14 PHE HB3 . . 4.270 2.908 2.612 3.176 . 0 0 "[ . 1 . 2]" 1
273 1 3 ARG HA 1 67 GLN HB2 . . 4.710 3.270 1.985 4.713 0.003 15 0 "[ . 1 . 2]" 1
274 1 3 ARG HA 1 67 GLN HB3 . . 4.710 2.851 1.991 4.676 . 0 0 "[ . 1 . 2]" 1
275 1 3 ARG HA 1 4 ILE HA . . 5.440 4.430 4.388 4.481 . 0 0 "[ . 1 . 2]" 1
276 1 3 ARG HA 1 67 GLN HA . . 5.500 4.713 4.219 5.477 . 0 0 "[ . 1 . 2]" 1
277 1 4 ILE HA 1 4 ILE MD . . 4.560 3.846 3.693 3.883 . 0 0 "[ . 1 . 2]" 1
278 1 58 GLN HA 1 69 ILE MG . . 5.170 4.088 3.595 4.593 . 0 0 "[ . 1 . 2]" 1
279 1 4 ILE HB 1 68 ILE HA . . 4.680 2.215 2.028 2.834 . 0 0 "[ . 1 . 2]" 1
280 1 47 LEU HG 1 48 LEU HG . . 5.000 3.569 2.265 4.997 . 0 0 "[ . 1 . 2]" 1
281 1 4 ILE MD 1 68 ILE MG . . 4.930 3.486 2.959 4.364 . 0 0 "[ . 1 . 2]" 1
282 1 4 ILE MD 1 68 ILE MD . . 4.550 2.671 1.783 3.097 . 0 0 "[ . 1 . 2]" 1
283 1 4 ILE MG 1 68 ILE MD . . 4.610 4.095 2.068 4.615 0.005 20 0 "[ . 1 . 2]" 1
284 1 5 PHE HA 1 69 ILE MG . . 4.790 4.200 3.321 4.797 0.007 20 0 "[ . 1 . 2]" 1
285 1 5 PHE HA 1 69 ILE HB . . 4.360 3.367 2.125 4.155 . 0 0 "[ . 1 . 2]" 1
286 1 5 PHE HA 1 71 THR MG . . 4.570 3.100 2.032 4.410 . 0 0 "[ . 1 . 2]" 1
287 1 8 ARG HA 1 11 ALA MB . . 4.010 2.711 2.325 2.994 . 0 0 "[ . 1 . 2]" 1
288 1 13 GLU HA 1 16 LEU HB3 . . 4.410 3.350 2.410 4.415 0.005 20 0 "[ . 1 . 2]" 1
289 1 13 GLU HA 1 16 LEU HB2 . . 4.410 3.588 2.429 4.410 . 0 0 "[ . 1 . 2]" 1
290 1 9 THR MG 1 10 GLU HA . . 5.470 4.201 3.432 5.430 . 0 0 "[ . 1 . 2]" 1
291 1 17 LYS HA 1 18 ALA MB . . 5.500 5.000 4.913 5.046 . 0 0 "[ . 1 . 2]" 1
292 1 11 ALA MB 1 70 VAL MG2 . . 3.620 3.119 2.440 3.597 . 0 0 "[ . 1 . 2]" 1
293 1 11 ALA MB 1 56 VAL MG1 . . 4.370 3.064 1.893 4.120 . 0 0 "[ . 1 . 2]" 1
294 1 11 ALA MB 1 56 VAL MG2 . . 4.370 3.011 1.772 4.144 . 0 0 "[ . 1 . 2]" 1
295 1 11 ALA MB 1 70 VAL MG1 . . 4.840 3.164 2.251 4.011 . 0 0 "[ . 1 . 2]" 1
296 1 44 LEU HA 1 44 LEU MD1 . . 4.060 3.577 2.110 3.946 . 0 0 "[ . 1 . 2]" 1
297 1 12 LEU HA 1 15 LEU HG . . 4.090 3.181 2.036 4.054 . 0 0 "[ . 1 . 2]" 1
298 1 58 GLN HB2 1 69 ILE HA . . 3.960 2.581 2.016 2.939 . 0 0 "[ . 1 . 2]" 1
299 1 42 GLU HA 1 45 ASP HB2 . . 4.280 3.651 3.002 4.118 . 0 0 "[ . 1 . 2]" 1
300 1 42 GLU HA 1 45 ASP HB3 . . 4.280 3.848 2.620 4.254 . 0 0 "[ . 1 . 2]" 1
301 1 21 THR HB 1 22 ALA HA . . 4.130 4.046 3.883 4.130 . 3 0 "[ . 1 . 2]" 1
302 1 19 HIS HA 1 22 ALA MB . . 4.170 2.466 2.016 3.156 . 0 0 "[ . 1 . 2]" 1
303 1 20 GLN HA 1 23 VAL HB . . 3.780 3.282 2.507 3.730 . 0 0 "[ . 1 . 2]" 1
304 1 20 GLN HA 1 23 VAL MG2 . . 4.060 3.262 2.766 3.766 . 0 0 "[ . 1 . 2]" 1
305 1 9 THR HA 1 10 GLU HA . . 5.370 4.779 4.667 4.804 . 0 0 "[ . 1 . 2]" 1
306 1 21 THR HA 1 22 ALA HA . . 5.500 4.794 4.733 4.860 . 0 0 "[ . 1 . 2]" 1
307 1 22 ALA MB 1 23 VAL MG2 . . 3.550 3.049 2.920 3.165 . 0 0 "[ . 1 . 2]" 1
308 1 41 ILE MD 1 41 ILE MG . . 3.210 2.065 1.933 2.256 . 0 0 "[ . 1 . 2]" 1
309 1 41 ILE HA 1 41 ILE MD . . 4.190 3.456 1.977 4.161 . 0 0 "[ . 1 . 2]" 1
310 1 28 HIS HA 1 29 PRO HD3 . . 3.770 2.320 2.316 2.321 . 0 0 "[ . 1 . 2]" 1
311 1 33 GLN HA 1 33 GLN HG2 . . 4.180 3.356 2.426 4.181 0.001 11 0 "[ . 1 . 2]" 1
312 1 7 THR HA 1 7 THR MG . . 3.430 2.350 2.045 2.463 . 0 0 "[ . 1 . 2]" 1
313 1 39 ALA HA 1 42 GLU HB3 . . 4.010 3.975 3.808 4.013 0.003 5 0 "[ . 1 . 2]" 1
314 1 4 ILE MG 1 68 ILE HA . . 4.250 3.708 3.157 4.239 . 0 0 "[ . 1 . 2]" 1
315 1 41 ILE HA 1 44 LEU MD1 . . 4.920 2.318 1.910 4.379 . 0 0 "[ . 1 . 2]" 1
316 1 69 ILE HA 1 69 ILE MG . . 3.480 2.328 2.213 2.395 . 0 0 "[ . 1 . 2]" 1
317 1 44 LEU HA 1 44 LEU HG . . 3.980 2.992 2.295 3.706 . 0 0 "[ . 1 . 2]" 1
318 1 44 LEU HA 1 48 LEU HG . . 4.340 4.064 3.779 4.333 . 0 0 "[ . 1 . 2]" 1
319 1 45 ASP HA 1 48 LEU HB3 . . 4.720 4.288 3.682 4.722 0.002 17 0 "[ . 1 . 2]" 1
320 1 45 ASP HA 1 48 LEU HB2 . . 4.720 2.711 2.202 3.101 . 0 0 "[ . 1 . 2]" 1
321 1 2 ASP HB2 1 66 ALA HA . . 5.500 3.428 2.136 5.318 . 0 0 "[ . 1 . 2]" 1
322 1 47 LEU HA 1 50 ASP HB3 . . 4.490 4.073 3.564 4.422 . 0 0 "[ . 1 . 2]" 1
323 1 48 LEU HA 1 51 VAL HB . . 4.750 3.799 3.004 4.764 0.014 12 0 "[ . 1 . 2]" 1
324 1 49 LEU HA 1 49 LEU HG . . 4.130 2.845 2.331 3.320 . 0 0 "[ . 1 . 2]" 1
325 1 50 ASP HA 1 53 ALA MB . . 3.570 2.942 2.284 3.353 . 0 0 "[ . 1 . 2]" 1
326 1 21 THR HA 1 24 ASP HB3 . . 4.680 2.978 2.519 4.425 . 0 0 "[ . 1 . 2]" 1
327 1 21 THR HA 1 24 ASP HB2 . . 4.680 3.612 2.979 4.471 . 0 0 "[ . 1 . 2]" 1
328 1 54 ARG HA 1 54 ARG HG3 . . 4.250 2.917 2.231 3.493 . 0 0 "[ . 1 . 2]" 1
329 1 54 ARG HA 1 54 ARG HG2 . . 4.250 2.721 2.298 3.499 . 0 0 "[ . 1 . 2]" 1
330 1 55 ARG HA 1 55 ARG HD2 . . 4.780 3.565 2.068 4.666 . 0 0 "[ . 1 . 2]" 1
331 1 55 ARG HA 1 55 ARG HD3 . . 4.780 3.801 2.241 4.526 . 0 0 "[ . 1 . 2]" 1
332 1 8 ARG HA 1 70 VAL MG1 . . 3.890 3.587 2.875 3.897 0.007 16 0 "[ . 1 . 2]" 1
333 1 57 ASP HA 1 70 VAL HB . . 3.770 3.475 2.742 3.775 0.005 1 0 "[ . 1 . 2]" 1
334 1 57 ASP HA 1 70 VAL MG1 . . 4.570 3.414 2.880 3.816 . 0 0 "[ . 1 . 2]" 1
335 1 57 ASP HA 1 70 VAL MG2 . . 4.200 3.965 3.526 4.202 0.002 15 0 "[ . 1 . 2]" 1
336 1 58 GLN HA 1 69 ILE HA . . 3.850 3.636 3.208 3.854 0.004 5 0 "[ . 1 . 2]" 1
337 1 58 GLN HA 1 70 VAL HB . . 4.280 2.922 2.394 3.280 . 0 0 "[ . 1 . 2]" 1
338 1 58 GLN HA 1 70 VAL MG2 . . 4.050 2.405 2.038 2.957 . 0 0 "[ . 1 . 2]" 1
339 1 61 ILE HA 1 61 ILE MD . . 4.640 3.707 1.995 4.181 . 0 0 "[ . 1 . 2]" 1
340 1 41 ILE MG 1 44 LEU HG . . 4.890 4.240 2.944 4.881 . 0 0 "[ . 1 . 2]" 1
341 1 61 ILE MD 1 61 ILE MG . . 3.500 2.131 1.924 3.138 . 0 0 "[ . 1 . 2]" 1
342 1 2 ASP HB3 1 66 ALA HA . . 5.500 3.484 1.998 4.935 . 0 0 "[ . 1 . 2]" 1
343 1 2 ASP HB2 1 66 ALA MB . . 5.500 4.340 3.159 5.359 . 0 0 "[ . 1 . 2]" 1
344 1 2 ASP HB3 1 66 ALA MB . . 5.500 4.056 1.997 5.496 . 0 0 "[ . 1 . 2]" 1
345 1 68 ILE HA 1 68 ILE HG13 . . 4.230 2.615 2.323 3.798 . 0 0 "[ . 1 . 2]" 1
346 1 68 ILE HA 1 68 ILE HG12 . . 4.230 3.460 3.155 3.564 . 0 0 "[ . 1 . 2]" 1
347 1 68 ILE HA 1 68 ILE MD . . 4.020 3.262 2.093 3.780 . 0 0 "[ . 1 . 2]" 1
348 1 4 ILE MG 1 68 ILE MG . . 4.350 2.694 2.202 3.938 . 0 0 "[ . 1 . 2]" 1
349 1 68 ILE MG 1 69 ILE MD . . 4.350 4.057 3.807 4.353 0.003 8 0 "[ . 1 . 2]" 1
350 1 68 ILE MD 1 68 ILE MG . . 3.310 2.951 1.922 3.172 . 0 0 "[ . 1 . 2]" 1
351 1 6 MET HB3 1 68 ILE MG . . 4.570 4.317 3.363 4.587 0.017 19 0 "[ . 1 . 2]" 1
352 1 4 ILE HB 1 68 ILE MD . . 4.310 3.543 1.874 4.163 . 0 0 "[ . 1 . 2]" 1
353 1 68 ILE MD 1 69 ILE MD . . 5.260 4.801 4.035 5.128 . 0 0 "[ . 1 . 2]" 1
354 1 3 ARG HB2 1 69 ILE MD . . 4.650 2.928 1.910 4.634 . 0 0 "[ . 1 . 2]" 1
355 1 4 ILE MG 1 69 ILE MD . . 5.500 4.972 4.090 5.522 0.022 18 0 "[ . 1 . 2]" 1
356 1 4 ILE MD 1 69 ILE MD . . 5.470 5.185 4.714 5.477 0.007 20 0 "[ . 1 . 2]" 1
357 1 71 THR HA 1 71 THR MG . . 3.390 2.716 2.145 3.191 . 0 0 "[ . 1 . 2]" 1
358 1 2 ASP QB 1 66 ALA HA . . 4.720 2.912 1.950 4.271 . 0 0 "[ . 1 . 2]" 1
359 1 2 ASP QB 1 66 ALA MB . . 4.840 3.617 1.977 4.628 . 0 0 "[ . 1 . 2]" 1
360 1 3 ARG H 1 3 ARG QB . . 3.480 2.551 2.225 3.256 . 0 0 "[ . 1 . 2]" 1
361 1 3 ARG HA 1 3 ARG QD . . 4.810 3.964 2.493 4.471 . 0 0 "[ . 1 . 2]" 1
362 1 3 ARG HA 1 4 ILE QG . . 4.330 3.535 3.359 4.084 . 0 0 "[ . 1 . 2]" 1
363 1 3 ARG HA 1 67 GLN QB . . 4.060 2.419 1.913 3.166 . 0 0 "[ . 1 . 2]" 1
364 1 3 ARG QB 1 3 ARG QD . . 3.240 2.131 1.969 2.290 . 0 0 "[ . 1 . 2]" 1
365 1 3 ARG QB 1 4 ILE H . . 4.080 2.916 2.450 3.657 . 0 0 "[ . 1 . 2]" 1
366 1 3 ARG QB 1 69 ILE MD . . 3.880 2.156 1.795 3.111 . 0 0 "[ . 1 . 2]" 1
367 1 3 ARG QD 1 69 ILE MD . . 3.960 2.945 1.788 3.856 . 0 0 "[ . 1 . 2]" 1
368 1 4 ILE H 1 4 ILE QG . . 3.870 2.922 2.506 3.150 . 0 0 "[ . 1 . 2]" 1
369 1 4 ILE HA 1 4 ILE QG . . 3.410 2.428 2.319 2.470 . 0 0 "[ . 1 . 2]" 1
370 1 4 ILE HB 1 17 LYS QD . . 4.520 4.531 4.511 4.549 0.029 20 0 "[ . 1 . 2]" 1
371 1 4 ILE HB 1 68 ILE QG . . 3.750 2.381 1.967 3.786 0.036 8 0 "[ . 1 . 2]" 1
372 1 4 ILE QG 1 4 ILE MG . . 3.200 2.271 2.089 2.350 . 0 0 "[ . 1 . 2]" 1
373 1 4 ILE MG 1 6 MET QB . . 3.470 3.444 3.296 3.503 0.033 19 0 "[ . 1 . 2]" 1
374 1 4 ILE MG 1 6 MET QG . . 4.570 3.186 2.256 4.366 . 0 0 "[ . 1 . 2]" 1
375 1 4 ILE MD 1 17 LYS QG . . 4.500 4.426 4.122 4.516 0.016 17 0 "[ . 1 . 2]" 1
376 1 5 PHE H 1 5 PHE QB . . 3.230 2.536 2.276 2.943 . 0 0 "[ . 1 . 2]" 1
377 1 5 PHE QB 1 6 MET H . . 4.250 3.002 2.545 3.518 . 0 0 "[ . 1 . 2]" 1
378 1 5 PHE QB 1 71 THR MG . . 4.250 2.289 1.902 4.238 . 0 0 "[ . 1 . 2]" 1
379 1 6 MET H 1 6 MET QB . . 3.630 2.820 2.360 3.430 . 0 0 "[ . 1 . 2]" 1
380 1 6 MET HA 1 6 MET QG . . 3.560 2.571 2.061 3.403 . 0 0 "[ . 1 . 2]" 1
381 1 6 MET HA 1 10 GLU QB . . 4.260 2.882 2.557 3.302 . 0 0 "[ . 1 . 2]" 1
382 1 6 MET QB 1 7 THR H . . 4.300 2.887 2.419 3.344 . 0 0 "[ . 1 . 2]" 1
383 1 6 MET QB 1 68 ILE MG . . 3.980 3.282 2.641 4.024 0.044 20 0 "[ . 1 . 2]" 1
384 1 7 THR H 1 10 GLU QB . . 3.310 1.931 1.843 2.069 . 0 0 "[ . 1 . 2]" 1
385 1 8 ARG H 1 8 ARG QG . . 3.550 2.099 1.929 3.574 0.024 14 0 "[ . 1 . 2]" 1
386 1 8 ARG HA 1 8 ARG QG . . 3.720 2.924 2.054 3.341 . 0 0 "[ . 1 . 2]" 1
387 1 8 ARG QG 1 9 THR H . . 4.140 2.938 1.933 4.226 0.086 14 0 "[ . 1 . 2]" 1
388 1 10 GLU H 1 10 GLU QB . . 3.090 2.344 2.059 2.606 . 0 0 "[ . 1 . 2]" 1
389 1 10 GLU HA 1 12 LEU QD . . 3.640 3.400 2.715 3.718 0.078 13 0 "[ . 1 . 2]" 1
390 1 10 GLU QB 1 11 ALA H . . 3.630 3.046 3.017 3.079 . 0 0 "[ . 1 . 2]" 1
391 1 11 ALA HA 1 14 PHE QB . . 3.660 2.801 2.522 3.059 . 0 0 "[ . 1 . 2]" 1
392 1 11 ALA MB 1 15 LEU QD . . 4.000 2.908 2.538 3.321 . 0 0 "[ . 1 . 2]" 1
393 1 11 ALA MB 1 51 VAL QG . . 4.120 2.518 1.871 3.205 . 0 0 "[ . 1 . 2]" 1
394 1 11 ALA MB 1 56 VAL QG . . 3.430 2.577 1.768 3.297 . 0 0 "[ . 1 . 2]" 1
395 1 12 LEU H 1 12 LEU QB . . 3.400 2.504 2.271 2.591 . 0 0 "[ . 1 . 2]" 1
396 1 12 LEU H 1 12 LEU QD . . 3.870 2.876 1.919 2.982 . 0 0 "[ . 1 . 2]" 1
397 1 12 LEU HA 1 12 LEU QD . . 4.110 2.780 2.358 3.390 . 0 0 "[ . 1 . 2]" 1
398 1 12 LEU HA 1 15 LEU QD . . 4.380 2.195 1.897 2.889 . 0 0 "[ . 1 . 2]" 1
399 1 12 LEU QD 1 15 LEU QD . . 4.590 3.198 2.395 4.509 . 0 0 "[ . 1 . 2]" 1
400 1 13 GLU H 1 13 GLU QB . . 3.200 2.229 2.073 2.402 . 0 0 "[ . 1 . 2]" 1
401 1 13 GLU H 1 13 GLU QG . . 4.390 3.310 2.262 4.052 . 0 0 "[ . 1 . 2]" 1
402 1 13 GLU HA 1 13 GLU QG . . 3.710 2.555 2.117 3.027 . 0 0 "[ . 1 . 2]" 1
403 1 13 GLU HA 1 16 LEU QB . . 3.690 2.903 2.367 3.417 . 0 0 "[ . 1 . 2]" 1
404 1 13 GLU QB 1 13 GLU QG . . 2.350 2.021 1.981 2.076 . 0 0 "[ . 1 . 2]" 1
405 1 13 GLU QB 1 14 PHE H . . 3.600 2.663 2.476 2.804 . 0 0 "[ . 1 . 2]" 1
406 1 14 PHE QB 1 15 LEU H . . 3.930 2.486 2.314 2.581 . 0 0 "[ . 1 . 2]" 1
407 1 15 LEU H 1 15 LEU QB . . 3.410 2.451 2.223 2.606 . 0 0 "[ . 1 . 2]" 1
408 1 15 LEU H 1 15 LEU QD . . 3.970 3.039 2.863 3.333 . 0 0 "[ . 1 . 2]" 1
409 1 15 LEU HA 1 15 LEU QD . . 3.680 2.565 1.976 3.393 . 0 0 "[ . 1 . 2]" 1
410 1 15 LEU QB 1 16 LEU H . . 4.050 2.879 2.410 3.587 . 0 0 "[ . 1 . 2]" 1
411 1 15 LEU QD 1 47 LEU QB . . 3.710 2.531 1.839 3.711 0.001 17 0 "[ . 1 . 2]" 1
412 1 15 LEU QD 1 47 LEU HG . . 4.290 3.828 2.185 4.242 . 0 0 "[ . 1 . 2]" 1
413 1 15 LEU QD 1 47 LEU QD . . 4.490 1.897 1.605 2.211 . 0 0 "[ . 1 . 2]" 1
414 1 15 LEU QD 1 48 LEU HA . . 4.180 3.980 3.575 4.179 . 0 0 "[ . 1 . 2]" 1
415 1 15 LEU QD 1 48 LEU QD . . 4.360 3.595 2.585 4.099 . 0 0 "[ . 1 . 2]" 1
416 1 15 LEU QD 1 51 VAL HB . . 4.470 3.400 2.097 4.215 . 0 0 "[ . 1 . 2]" 1
417 1 15 LEU QD 1 51 VAL QG . . 3.590 2.018 1.612 2.609 . 0 0 "[ . 1 . 2]" 1
418 1 16 LEU H 1 16 LEU QD . . 3.920 3.570 2.614 3.753 . 0 0 "[ . 1 . 2]" 1
419 1 16 LEU HA 1 16 LEU QD . . 4.180 2.352 1.977 2.966 . 0 0 "[ . 1 . 2]" 1
420 1 16 LEU HA 1 19 HIS QB . . 4.070 3.047 2.158 4.053 . 0 0 "[ . 1 . 2]" 1
421 1 16 LEU QB 1 17 LYS H . . 3.820 2.738 2.354 2.935 . 0 0 "[ . 1 . 2]" 1
422 1 16 LEU QB 1 17 LYS HA . . 4.320 3.984 3.781 4.233 . 0 0 "[ . 1 . 2]" 1
423 1 17 LYS H 1 17 LYS QB . . 3.140 2.313 2.223 2.496 . 0 0 "[ . 1 . 2]" 1
424 1 17 LYS HA 1 17 LYS QG . . 3.690 2.904 2.522 3.328 . 0 0 "[ . 1 . 2]" 1
425 1 17 LYS HA 1 20 GLN QB . . 4.290 3.005 2.351 3.610 . 0 0 "[ . 1 . 2]" 1
426 1 17 LYS QB 1 18 ALA H . . 3.830 2.904 2.277 3.614 . 0 0 "[ . 1 . 2]" 1
427 1 17 LYS QG 1 66 ALA MB . . 4.410 4.152 3.377 4.417 0.007 1 0 "[ . 1 . 2]" 1
428 1 17 LYS QG 1 68 ILE MD . . 3.590 3.089 2.516 3.608 0.018 15 0 "[ . 1 . 2]" 1
429 1 17 LYS QD 1 68 ILE HA . . 5.310 5.316 5.301 5.329 0.019 20 0 "[ . 1 . 2]" 1
430 1 19 HIS QB 1 20 GLN H . . 3.700 2.578 2.264 2.844 . 0 0 "[ . 1 . 2]" 1
431 1 20 GLN H 1 20 GLN QB . . 3.330 2.206 2.119 2.259 . 0 0 "[ . 1 . 2]" 1
432 1 20 GLN HA 1 20 GLN QE . . 5.040 4.177 3.701 4.768 . 0 0 "[ . 1 . 2]" 1
433 1 20 GLN QB 1 21 THR H . . 3.710 2.649 2.160 2.889 . 0 0 "[ . 1 . 2]" 1
434 1 21 THR HA 1 24 ASP QB . . 4.000 2.765 2.464 3.170 . 0 0 "[ . 1 . 2]" 1
435 1 22 ALA HA 1 25 LYS QB . . 4.190 2.655 2.023 4.107 . 0 0 "[ . 1 . 2]" 1
436 1 23 VAL HA 1 26 ILE QG . . 4.530 3.017 2.381 3.973 . 0 0 "[ . 1 . 2]" 1
437 1 24 ASP H 1 24 ASP QB . . 3.360 2.247 2.173 2.302 . 0 0 "[ . 1 . 2]" 1
438 1 24 ASP QB 1 25 LYS H . . 4.090 2.800 2.516 3.008 . 0 0 "[ . 1 . 2]" 1
439 1 25 LYS H 1 25 LYS QB . . 3.340 2.212 2.087 2.561 . 0 0 "[ . 1 . 2]" 1
440 1 25 LYS H 1 25 LYS QG . . 4.380 3.524 1.968 4.051 . 0 0 "[ . 1 . 2]" 1
441 1 25 LYS H 1 26 ILE QG . . 4.570 3.943 3.734 4.203 . 0 0 "[ . 1 . 2]" 1
442 1 25 LYS QB 1 26 ILE H . . 4.110 2.684 2.238 3.404 . 0 0 "[ . 1 . 2]" 1
443 1 26 ILE H 1 26 ILE QG . . 3.630 2.034 1.927 2.239 . 0 0 "[ . 1 . 2]" 1
444 1 28 HIS H 1 28 HIS QB . . 3.580 2.257 2.064 2.508 . 0 0 "[ . 1 . 2]" 1
445 1 28 HIS HA 1 29 PRO QD . . 3.120 2.120 2.115 2.122 . 0 0 "[ . 1 . 2]" 1
446 1 33 GLN H 1 33 GLN QB . . 3.700 2.373 2.141 2.605 . 0 0 "[ . 1 . 2]" 1
447 1 33 GLN H 1 33 GLN QG . . 4.690 2.829 1.942 4.030 . 0 0 "[ . 1 . 2]" 1
448 1 33 GLN HA 1 33 GLN QE . . 5.340 4.132 2.175 4.982 . 0 0 "[ . 1 . 2]" 1
449 1 33 GLN QB 1 34 THR H . . 4.180 3.085 2.238 3.869 . 0 0 "[ . 1 . 2]" 1
450 1 34 THR H 1 37 ASP QB . . 3.970 3.179 2.423 3.868 . 0 0 "[ . 1 . 2]" 1
451 1 34 THR MG 1 37 ASP QB . . 5.340 4.987 4.606 5.289 . 0 0 "[ . 1 . 2]" 1
452 1 35 PRO HA 1 38 HIS QB . . 4.560 3.887 3.349 4.459 . 0 0 "[ . 1 . 2]" 1
453 1 37 ASP H 1 37 ASP QB . . 3.500 2.211 2.131 2.288 . 0 0 "[ . 1 . 2]" 1
454 1 38 HIS QB 1 39 ALA H . . 3.900 2.771 2.160 3.532 . 0 0 "[ . 1 . 2]" 1
455 1 41 ILE H 1 41 ILE QG . . 3.440 2.010 1.938 2.272 . 0 0 "[ . 1 . 2]" 1
456 1 41 ILE H 1 44 LEU QD . . 3.870 3.780 3.562 3.870 0.000 11 0 "[ . 1 . 2]" 1
457 1 41 ILE HA 1 44 LEU QD . . 3.910 2.056 1.885 2.281 . 0 0 "[ . 1 . 2]" 1
458 1 41 ILE MG 1 44 LEU QB . . 5.100 2.868 2.079 4.441 . 0 0 "[ . 1 . 2]" 1
459 1 41 ILE QG 1 42 GLU H . . 4.810 3.795 2.248 4.110 . 0 0 "[ . 1 . 2]" 1
460 1 42 GLU H 1 42 GLU QG . . 4.070 2.584 2.291 3.954 . 0 0 "[ . 1 . 2]" 1
461 1 42 GLU HA 1 42 GLU QG . . 3.710 3.252 2.498 3.450 . 0 0 "[ . 1 . 2]" 1
462 1 42 GLU HA 1 45 ASP QB . . 3.610 3.293 2.531 3.612 0.002 5 0 "[ . 1 . 2]" 1
463 1 42 GLU QG 1 43 ALA HA . . 4.160 3.369 3.263 3.895 . 0 0 "[ . 1 . 2]" 1
464 1 42 GLU QG 1 43 ALA MB . . 3.520 2.973 2.779 3.520 . 0 0 "[ . 1 . 2]" 1
465 1 43 ALA HA 1 46 ARG QB . . 4.420 3.416 2.463 3.859 . 0 0 "[ . 1 . 2]" 1
466 1 44 LEU H 1 44 LEU QB . . 3.490 2.385 2.184 2.563 . 0 0 "[ . 1 . 2]" 1
467 1 44 LEU H 1 44 LEU QD . . 4.190 2.794 1.926 3.342 . 0 0 "[ . 1 . 2]" 1
468 1 44 LEU HA 1 44 LEU QD . . 3.540 2.343 1.935 3.398 . 0 0 "[ . 1 . 2]" 1
469 1 44 LEU HA 1 47 LEU QB . . 3.940 3.490 2.336 3.965 0.025 1 0 "[ . 1 . 2]" 1
470 1 44 LEU QB 1 45 ASP H . . 3.670 2.789 2.260 3.459 . 0 0 "[ . 1 . 2]" 1
471 1 44 LEU QB 1 48 LEU HG . . 5.280 3.237 2.713 3.857 . 0 0 "[ . 1 . 2]" 1
472 1 45 ASP H 1 45 ASP QB . . 3.250 2.227 2.139 2.265 . 0 0 "[ . 1 . 2]" 1
473 1 45 ASP H 1 46 ARG QB . . 5.340 4.481 4.228 4.650 . 0 0 "[ . 1 . 2]" 1
474 1 45 ASP HA 1 48 LEU QB . . 4.050 2.683 2.185 3.060 . 0 0 "[ . 1 . 2]" 1
475 1 46 ARG H 1 46 ARG QB . . 3.250 2.209 2.140 2.249 . 0 0 "[ . 1 . 2]" 1
476 1 46 ARG H 1 46 ARG QG . . 4.080 3.813 2.711 4.055 . 0 0 "[ . 1 . 2]" 1
477 1 46 ARG HA 1 46 ARG QG . . 3.630 2.425 2.160 2.754 . 0 0 "[ . 1 . 2]" 1
478 1 46 ARG HA 1 46 ARG QD . . 4.390 3.258 2.061 4.244 . 0 0 "[ . 1 . 2]" 1
479 1 46 ARG HA 1 49 LEU QD . . 3.630 3.435 2.847 3.636 0.006 1 0 "[ . 1 . 2]" 1
480 1 46 ARG QB 1 47 LEU H . . 3.610 2.295 2.078 2.668 . 0 0 "[ . 1 . 2]" 1
481 1 46 ARG QG 1 49 LEU QD . . 5.170 4.298 3.547 5.085 . 0 0 "[ . 1 . 2]" 1
482 1 47 LEU H 1 47 LEU QB . . 3.370 2.400 2.179 2.647 . 0 0 "[ . 1 . 2]" 1
483 1 47 LEU HA 1 47 LEU QD . . 3.600 2.685 2.064 3.319 . 0 0 "[ . 1 . 2]" 1
484 1 47 LEU QB 1 48 LEU H . . 4.210 2.800 2.118 3.490 . 0 0 "[ . 1 . 2]" 1
485 1 47 LEU QD 1 50 ASP H . . 5.320 4.861 4.016 5.064 . 0 0 "[ . 1 . 2]" 1
486 1 48 LEU H 1 48 LEU QB . . 3.260 2.466 2.341 2.590 . 0 0 "[ . 1 . 2]" 1
487 1 48 LEU HA 1 51 VAL QG . . 4.150 2.715 1.884 3.486 . 0 0 "[ . 1 . 2]" 1
488 1 48 LEU QB 1 49 LEU H . . 3.510 2.318 2.123 2.654 . 0 0 "[ . 1 . 2]" 1
489 1 49 LEU H 1 49 LEU QB . . 3.340 2.221 2.130 2.357 . 0 0 "[ . 1 . 2]" 1
490 1 49 LEU H 1 49 LEU QD . . 4.460 3.625 3.086 3.767 . 0 0 "[ . 1 . 2]" 1
491 1 49 LEU H 1 51 VAL QG . . 5.290 4.712 3.773 5.287 . 0 0 "[ . 1 . 2]" 1
492 1 49 LEU HA 1 49 LEU QD . . 3.600 2.493 2.013 3.084 . 0 0 "[ . 1 . 2]" 1
493 1 49 LEU QB 1 50 ASP H . . 3.490 2.553 2.282 2.807 . 0 0 "[ . 1 . 2]" 1
494 1 49 LEU QD 1 50 ASP H . . 4.930 3.656 3.021 4.180 . 0 0 "[ . 1 . 2]" 1
495 1 50 ASP H 1 51 VAL QG . . 4.860 4.046 3.428 4.365 . 0 0 "[ . 1 . 2]" 1
496 1 50 ASP HB2 1 51 VAL QG . . 4.210 3.480 3.130 4.003 . 0 0 "[ . 1 . 2]" 1
497 1 51 VAL H 1 51 VAL QG . . 3.560 2.101 1.849 2.435 . 0 0 "[ . 1 . 2]" 1
498 1 51 VAL HA 1 56 VAL QG . . 4.390 2.543 1.874 3.578 . 0 0 "[ . 1 . 2]" 1
499 1 51 VAL QG 1 52 ARG H . . 3.630 2.814 2.128 3.425 . 0 0 "[ . 1 . 2]" 1
500 1 51 VAL QG 1 52 ARG HA . . 3.610 3.333 3.028 3.610 0.000 15 0 "[ . 1 . 2]" 1
501 1 51 VAL QG 1 52 ARG QB . . 4.400 3.537 2.775 4.111 . 0 0 "[ . 1 . 2]" 1
502 1 51 VAL QG 1 53 ALA H . . 4.800 4.310 3.975 4.623 . 0 0 "[ . 1 . 2]" 1
503 1 51 VAL QG 1 56 VAL HB . . 4.530 3.080 2.132 4.351 . 0 0 "[ . 1 . 2]" 1
504 1 51 VAL QG 1 56 VAL QG . . 3.580 2.294 1.709 2.749 . 0 0 "[ . 1 . 2]" 1
505 1 52 ARG H 1 52 ARG QB . . 3.160 2.276 2.156 2.463 . 0 0 "[ . 1 . 2]" 1
506 1 52 ARG HA 1 52 ARG QG . . 3.500 2.654 2.203 3.432 . 0 0 "[ . 1 . 2]" 1
507 1 52 ARG HA 1 52 ARG QD . . 4.430 3.405 2.054 4.270 . 0 0 "[ . 1 . 2]" 1
508 1 52 ARG QB 1 53 ALA H . . 3.780 2.902 2.699 3.579 . 0 0 "[ . 1 . 2]" 1
509 1 52 ARG QG 1 53 ALA H . . 5.010 3.672 2.028 4.430 . 0 0 "[ . 1 . 2]" 1
510 1 54 ARG HA 1 54 ARG QG . . 3.720 2.427 2.207 2.596 . 0 0 "[ . 1 . 2]" 1
511 1 55 ARG H 1 55 ARG QB . . 3.380 2.501 2.296 2.671 . 0 0 "[ . 1 . 2]" 1
512 1 55 ARG H 1 55 ARG QG . . 3.690 2.975 2.477 3.395 . 0 0 "[ . 1 . 2]" 1
513 1 55 ARG HA 1 55 ARG QG . . 3.270 2.528 2.193 3.051 . 0 0 "[ . 1 . 2]" 1
514 1 55 ARG HA 1 55 ARG QD . . 4.190 3.077 2.057 4.008 . 0 0 "[ . 1 . 2]" 1
515 1 55 ARG QB 1 56 VAL H . . 4.280 3.741 3.732 3.760 . 0 0 "[ . 1 . 2]" 1
516 1 56 VAL H 1 56 VAL QG . . 3.920 2.121 1.894 2.669 . 0 0 "[ . 1 . 2]" 1
517 1 56 VAL QG 1 57 ASP H . . 4.570 2.322 1.918 3.316 . 0 0 "[ . 1 . 2]" 1
518 1 56 VAL QG 1 70 VAL MG1 . . 3.520 2.389 1.823 3.389 . 0 0 "[ . 1 . 2]" 1
519 1 58 GLN H 1 58 GLN QG . . 3.920 2.221 1.937 2.637 . 0 0 "[ . 1 . 2]" 1
520 1 59 PHE QB 1 60 GLN H . . 3.710 3.153 2.096 3.599 . 0 0 "[ . 1 . 2]" 1
521 1 60 GLN HA 1 67 GLN QE . . 4.470 3.874 2.291 4.472 0.002 8 0 "[ . 1 . 2]" 1
522 1 60 GLN QB 1 67 GLN HA . . 4.900 4.146 3.519 4.899 . 0 0 "[ . 1 . 2]" 1
523 1 60 GLN QB 1 67 GLN QE . . 3.780 2.272 1.838 2.944 . 0 0 "[ . 1 . 2]" 1
524 1 60 GLN QB 1 68 ILE H . . 4.410 4.225 3.381 4.411 0.001 17 0 "[ . 1 . 2]" 1
525 1 60 GLN QE 1 63 ALA HA . . 4.120 3.573 2.539 4.136 0.016 16 0 "[ . 1 . 2]" 1
526 1 67 GLN H 1 67 GLN QB . . 3.330 2.415 2.172 2.672 . 0 0 "[ . 1 . 2]" 1
527 1 67 GLN H 1 67 GLN QG . . 4.760 3.427 2.155 4.153 . 0 0 "[ . 1 . 2]" 1
528 1 67 GLN QB 1 68 ILE H . . 3.980 3.321 2.419 3.929 . 0 0 "[ . 1 . 2]" 1
529 1 67 GLN QB 1 68 ILE HA . . 4.760 4.259 3.955 4.644 . 0 0 "[ . 1 . 2]" 1
530 1 67 GLN QB 1 69 ILE MD . . 4.280 2.930 2.308 3.647 . 0 0 "[ . 1 . 2]" 1
531 1 67 GLN QG 1 69 ILE MD . . 4.900 3.386 1.887 4.846 . 0 0 "[ . 1 . 2]" 1
532 1 68 ILE H 1 68 ILE QG . . 4.010 3.197 2.358 3.606 . 0 0 "[ . 1 . 2]" 1
533 1 68 ILE HA 1 68 ILE QG . . 3.690 2.467 2.292 3.079 . 0 0 "[ . 1 . 2]" 1
534 1 68 ILE QG 1 69 ILE MD . . 5.340 4.727 4.440 5.285 . 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 20
_Distance_constraint_stats_list.Viol_count 400
_Distance_constraint_stats_list.Viol_total 1420.798
_Distance_constraint_stats_list.Viol_max 0.298
_Distance_constraint_stats_list.Viol_rms 0.0759
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1776
_Distance_constraint_stats_list.Viol_average_violations_only 0.1776
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 THR 5.227 0.270 14 0 "[ . 1 . 2]"
1 11 ALA 14.773 0.285 12 0 "[ . 1 . 2]"
1 12 LEU 8.378 0.291 20 0 "[ . 1 . 2]"
1 13 GLU 4.243 0.220 20 0 "[ . 1 . 2]"
1 14 PHE 7.529 0.281 7 0 "[ . 1 . 2]"
1 15 LEU 9.545 0.285 12 0 "[ . 1 . 2]"
1 16 LEU 8.378 0.291 20 0 "[ . 1 . 2]"
1 17 LYS 4.243 0.220 20 0 "[ . 1 . 2]"
1 18 ALA 7.529 0.281 7 0 "[ . 1 . 2]"
1 45 ASP 7.489 0.277 15 0 "[ . 1 . 2]"
1 46 ARG 7.150 0.272 11 0 "[ . 1 . 2]"
1 47 LEU 8.748 0.296 11 0 "[ . 1 . 2]"
1 48 LEU 7.036 0.298 11 0 "[ . 1 . 2]"
1 49 LEU 13.183 0.277 15 0 "[ . 1 . 2]"
1 50 ASP 7.150 0.272 11 0 "[ . 1 . 2]"
1 51 VAL 8.748 0.296 11 0 "[ . 1 . 2]"
1 52 ARG 7.036 0.298 11 0 "[ . 1 . 2]"
1 53 ALA 5.694 0.240 17 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 7 THR O 1 11 ALA H . . 1.800 2.035 2.008 2.070 0.270 14 0 "[ . 1 . 2]" 2
2 1 7 THR O 1 11 ALA N . . 2.700 2.727 2.706 2.743 0.043 2 0 "[ . 1 . 2]" 2
3 1 11 ALA O 1 15 LEU H . . 1.800 2.011 1.985 2.033 0.233 12 0 "[ . 1 . 2]" 2
4 1 11 ALA O 1 15 LEU N . . 2.700 2.967 2.942 2.985 0.285 12 0 "[ . 1 . 2]" 2
5 1 12 LEU O 1 16 LEU H . . 1.800 2.015 2.004 2.034 0.234 19 0 "[ . 1 . 2]" 2
6 1 12 LEU O 1 16 LEU N . . 2.700 2.904 2.779 2.991 0.291 20 0 "[ . 1 . 2]" 2
7 1 13 GLU O 1 17 LYS H . . 1.800 1.956 1.805 2.020 0.220 20 0 "[ . 1 . 2]" 2
8 1 13 GLU O 1 17 LYS N . . 2.700 2.756 2.733 2.869 0.169 1 0 "[ . 1 . 2]" 2
9 1 14 PHE O 1 18 ALA H . . 1.800 1.987 1.931 2.005 0.205 19 0 "[ . 1 . 2]" 2
10 1 14 PHE O 1 18 ALA N . . 2.700 2.890 2.749 2.981 0.281 7 0 "[ . 1 . 2]" 2
11 1 45 ASP O 1 49 LEU H . . 1.800 1.969 1.830 2.021 0.221 1 0 "[ . 1 . 2]" 2
12 1 45 ASP O 1 49 LEU N . . 2.700 2.905 2.758 2.977 0.277 15 0 "[ . 1 . 2]" 2
13 1 46 ARG O 1 50 ASP H . . 1.800 1.968 1.864 2.019 0.219 11 0 "[ . 1 . 2]" 2
14 1 46 ARG O 1 50 ASP N . . 2.700 2.889 2.771 2.972 0.272 11 0 "[ . 1 . 2]" 2
15 1 47 LEU O 1 51 VAL H . . 1.800 1.990 1.890 2.032 0.232 11 0 "[ . 1 . 2]" 2
16 1 47 LEU O 1 51 VAL N . . 2.700 2.947 2.786 2.996 0.296 11 0 "[ . 1 . 2]" 2
17 1 48 LEU O 1 52 ARG H . . 1.800 2.001 1.972 2.040 0.240 17 0 "[ . 1 . 2]" 2
18 1 48 LEU O 1 52 ARG N . . 2.700 2.851 2.750 2.998 0.298 11 0 "[ . 1 . 2]" 2
19 1 49 LEU O 1 53 ALA H . . 1.800 2.002 1.970 2.040 0.240 17 0 "[ . 1 . 2]" 2
20 1 49 LEU O 1 53 ALA N . . 2.700 2.783 2.748 2.865 0.165 1 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 2:02:51 AM GMT (wattos1)