NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
510793 |
2rrt   |
11440 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rrt
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 386
_Distance_constraint_stats_list.Viol_total 53.309
_Distance_constraint_stats_list.Viol_max 0.075
_Distance_constraint_stats_list.Viol_rms 0.0020
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0069
_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 6 GLU 0.023 0.007 14 0 "[ . 1 . 2]"
1 7 GLU 0.003 0.002 16 0 "[ . 1 . 2]"
1 8 GLU 0.037 0.020 6 0 "[ . 1 . 2]"
1 9 ILE 0.247 0.009 6 0 "[ . 1 . 2]"
1 10 ARG 0.095 0.014 20 0 "[ . 1 . 2]"
1 11 GLU 0.480 0.041 16 0 "[ . 1 . 2]"
1 12 ALA 0.492 0.029 12 0 "[ . 1 . 2]"
1 13 PHE 0.224 0.016 11 0 "[ . 1 . 2]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 VAL 0.278 0.029 12 0 "[ . 1 . 2]"
1 16 PHE 0.001 0.001 17 0 "[ . 1 . 2]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 TYR 0.169 0.012 10 0 "[ . 1 . 2]"
1 24 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 0.050 0.010 14 0 "[ . 1 . 2]"
1 26 ALA 0.040 0.015 20 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.303 0.023 3 0 "[ . 1 . 2]"
1 30 ARG 0.050 0.021 20 0 "[ . 1 . 2]"
1 31 HIS 0.001 0.001 17 0 "[ . 1 . 2]"
1 32 VAL 0.414 0.023 3 0 "[ . 1 . 2]"
1 33 MET 0.058 0.011 15 0 "[ . 1 . 2]"
1 34 THR 0.026 0.026 10 0 "[ . 1 . 2]"
1 35 ASN 0.020 0.014 19 0 "[ . 1 . 2]"
1 36 LEU 0.209 0.018 12 0 "[ . 1 . 2]"
1 37 GLY 0.020 0.018 12 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 LEU 0.013 0.011 12 0 "[ . 1 . 2]"
1 41 THR 0.001 0.001 5 0 "[ . 1 . 2]"
1 42 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 VAL 0.000 0.000 10 0 "[ . 1 . 2]"
1 46 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 MET 0.003 0.003 19 0 "[ . 1 . 2]"
1 49 ILE 0.084 0.011 19 0 "[ . 1 . 2]"
1 50 ARG 0.068 0.011 19 0 "[ . 1 . 2]"
1 51 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ALA 0.038 0.006 19 0 "[ . 1 . 2]"
1 53 ASP 0.005 0.002 7 0 "[ . 1 . 2]"
1 54 ILE 0.001 0.001 8 0 "[ . 1 . 2]"
1 55 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 GLN 0.065 0.015 20 0 "[ . 1 . 2]"
1 60 VAL 0.094 0.013 11 0 "[ . 1 . 2]"
1 61 ASN 0.143 0.012 10 0 "[ . 1 . 2]"
1 62 TYR 0.165 0.014 20 0 "[ . 1 . 2]"
1 63 GLU 0.170 0.075 3 0 "[ . 1 . 2]"
1 64 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 PHE 0.420 0.027 9 0 "[ . 1 . 2]"
1 66 VAL 0.172 0.075 3 0 "[ . 1 . 2]"
1 67 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 ALA 0.000 0.000 4 0 "[ . 1 . 2]"
1 72 LYS 0.000 0.000 4 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 26 ALA H 1 59 GLN HA . . 4.610 4.361 3.795 4.625 0.015 20 0 "[ . 1 . 2]" 1
2 1 25 SER HA 1 26 ALA H . . 3.350 2.466 2.401 2.506 . 0 0 "[ . 1 . 2]" 1
3 1 25 SER HB2 1 26 ALA H . . 4.760 3.298 2.258 3.936 . 0 0 "[ . 1 . 2]" 1
4 1 39 LYS HA 1 40 LEU H . . 3.260 2.245 2.147 2.363 . 0 0 "[ . 1 . 2]" 1
5 1 40 LEU H 1 40 LEU QB . . 3.300 2.646 2.272 3.252 . 0 0 "[ . 1 . 2]" 1
6 1 40 LEU H 1 40 LEU MD1 . . 5.150 3.714 1.930 4.261 . 0 0 "[ . 1 . 2]" 1
7 1 40 LEU H 1 40 LEU MD2 . . 5.150 3.902 2.629 4.672 . 0 0 "[ . 1 . 2]" 1
8 1 14 ARG HA 1 17 ASP H . . 4.660 3.589 3.116 4.129 . 0 0 "[ . 1 . 2]" 1
9 1 16 PHE H 1 17 ASP H . . 3.890 2.563 2.300 2.839 . 0 0 "[ . 1 . 2]" 1
10 1 34 THR HB 1 35 ASN H . . 4.110 3.112 3.036 3.674 . 0 0 "[ . 1 . 2]" 1
11 1 35 ASN H 1 35 ASN QB . . 3.560 2.320 2.166 2.687 . 0 0 "[ . 1 . 2]" 1
12 1 12 ALA H 1 13 PHE H . . 3.920 2.574 2.478 2.643 . 0 0 "[ . 1 . 2]" 1
13 1 41 THR HB 1 42 ASP H . . 4.210 2.540 2.226 2.837 . 0 0 "[ . 1 . 2]" 1
14 1 28 ASP H 1 29 LEU H . . 3.420 2.703 2.510 2.754 . 0 0 "[ . 1 . 2]" 1
15 1 26 ALA HA 1 29 LEU H . . 4.210 3.401 3.228 3.495 . 0 0 "[ . 1 . 2]" 1
16 1 29 LEU H 1 29 LEU HB2 . . 3.540 2.395 2.224 2.781 . 0 0 "[ . 1 . 2]" 1
17 1 29 LEU H 1 29 LEU HB3 . . 3.540 2.649 2.275 2.829 . 0 0 "[ . 1 . 2]" 1
18 1 29 LEU H 1 32 VAL MG2 . . 4.680 4.661 4.462 4.703 0.023 3 0 "[ . 1 . 2]" 1
19 1 29 LEU H 1 29 LEU MD2 . . 4.740 4.149 3.730 4.251 . 0 0 "[ . 1 . 2]" 1
20 1 54 ILE H 1 54 ILE HG13 . . 4.890 3.016 1.951 4.454 . 0 0 "[ . 1 . 2]" 1
21 1 53 ASP H 1 54 ILE H . . 5.010 3.735 1.919 4.605 . 0 0 "[ . 1 . 2]" 1
22 1 54 ILE H 1 55 ASP H . . 5.320 3.497 2.375 4.635 . 0 0 "[ . 1 . 2]" 1
23 1 44 GLU H 1 45 VAL H . . 3.450 2.632 2.538 2.779 . 0 0 "[ . 1 . 2]" 1
24 1 42 ASP HA 1 45 VAL H . . 4.260 3.601 3.401 3.995 . 0 0 "[ . 1 . 2]" 1
25 1 44 GLU HB2 1 45 VAL H . . 4.270 3.130 2.704 3.983 . 0 0 "[ . 1 . 2]" 1
26 1 45 VAL H 1 45 VAL HB . . 3.330 2.560 2.513 2.643 . 0 0 "[ . 1 . 2]" 1
27 1 44 GLU HB3 1 45 VAL H . . 4.270 3.114 2.769 3.569 . 0 0 "[ . 1 . 2]" 1
28 1 40 LEU QB 1 45 VAL H . . 4.480 3.706 2.793 4.464 . 0 0 "[ . 1 . 2]" 1
29 1 65 PHE H 1 65 PHE HB3 . . 3.530 2.946 2.824 3.073 . 0 0 "[ . 1 . 2]" 1
30 1 9 ILE H 1 10 ARG H . . 3.430 2.399 2.339 2.443 . 0 0 "[ . 1 . 2]" 1
31 1 9 ILE HB 1 10 ARG H . . 3.330 2.601 2.400 2.759 . 0 0 "[ . 1 . 2]" 1
32 1 10 ARG H 1 10 ARG HB2 . . 3.590 2.862 2.162 3.590 0.000 6 0 "[ . 1 . 2]" 1
33 1 10 ARG H 1 12 ALA MB . . 5.430 4.567 4.459 4.734 . 0 0 "[ . 1 . 2]" 1
34 1 32 VAL H 1 32 VAL MG1 . . 4.510 3.760 3.755 3.763 . 0 0 "[ . 1 . 2]" 1
35 1 31 HIS H 1 32 VAL H . . 3.980 2.823 2.686 2.951 . 0 0 "[ . 1 . 2]" 1
36 1 29 LEU HA 1 32 VAL H . . 4.280 3.822 3.471 4.127 . 0 0 "[ . 1 . 2]" 1
37 1 31 HIS HB3 1 32 VAL H . . 4.100 2.660 1.989 3.316 . 0 0 "[ . 1 . 2]" 1
38 1 31 HIS HB2 1 32 VAL H . . 4.100 2.624 2.133 3.369 . 0 0 "[ . 1 . 2]" 1
39 1 32 VAL H 1 32 VAL HB . . 3.400 2.656 2.622 2.688 . 0 0 "[ . 1 . 2]" 1
40 1 41 THR H 1 44 GLU H . . 4.500 3.580 3.151 3.901 . 0 0 "[ . 1 . 2]" 1
41 1 43 GLU H 1 44 GLU H . . 3.870 2.568 2.534 2.583 . 0 0 "[ . 1 . 2]" 1
42 1 9 ILE H 1 9 ILE HG13 . . 4.060 2.601 2.176 3.805 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLU HA 1 9 ILE H . . 4.190 3.688 3.312 4.054 . 0 0 "[ . 1 . 2]" 1
44 1 9 ILE H 1 9 ILE HB . . 3.280 2.511 2.483 2.568 . 0 0 "[ . 1 . 2]" 1
45 1 9 ILE H 1 9 ILE HG12 . . 4.060 3.336 2.185 3.696 . 0 0 "[ . 1 . 2]" 1
46 1 9 ILE H 1 9 ILE MG . . 4.130 3.780 3.772 3.790 . 0 0 "[ . 1 . 2]" 1
47 1 46 ASP H 1 46 ASP HB2 . . 3.680 2.204 2.067 2.564 . 0 0 "[ . 1 . 2]" 1
48 1 45 VAL HB 1 46 ASP H . . 3.510 2.751 2.569 2.832 . 0 0 "[ . 1 . 2]" 1
49 1 45 VAL MG1 1 46 ASP H . . 3.980 3.623 3.451 3.747 . 0 0 "[ . 1 . 2]" 1
50 1 48 MET H 1 48 MET HG3 . . 4.310 3.779 3.133 4.274 . 0 0 "[ . 1 . 2]" 1
51 1 48 MET H 1 48 MET HG2 . . 4.310 3.583 2.900 4.303 . 0 0 "[ . 1 . 2]" 1
52 1 48 MET H 1 48 MET HB2 . . 3.690 2.090 2.060 2.182 . 0 0 "[ . 1 . 2]" 1
53 1 47 GLU QB 1 48 MET H . . 3.430 2.838 2.498 2.958 . 0 0 "[ . 1 . 2]" 1
54 1 48 MET H 1 48 MET HB3 . . 3.690 3.360 3.203 3.491 . 0 0 "[ . 1 . 2]" 1
55 1 51 GLU QB 1 52 ALA H . . 3.420 2.569 2.198 3.416 . 0 0 "[ . 1 . 2]" 1
56 1 46 ASP HB2 1 47 GLU H . . 3.980 3.443 2.971 3.803 . 0 0 "[ . 1 . 2]" 1
57 1 47 GLU H 1 47 GLU QB . . 3.200 2.150 2.042 2.299 . 0 0 "[ . 1 . 2]" 1
58 1 36 LEU H 1 36 LEU HB2 . . 3.340 2.315 2.060 3.069 . 0 0 "[ . 1 . 2]" 1
59 1 67 GLN H 1 67 GLN HG2 . . 4.620 4.378 3.685 4.613 . 0 0 "[ . 1 . 2]" 1
60 1 67 GLN H 1 67 GLN QB . . 3.220 2.114 2.042 2.259 . 0 0 "[ . 1 . 2]" 1
61 1 66 VAL MG1 1 67 GLN H . . 4.670 3.709 3.553 3.976 . 0 0 "[ . 1 . 2]" 1
62 1 65 PHE HB3 1 66 VAL H . . 3.930 2.550 2.139 3.021 . 0 0 "[ . 1 . 2]" 1
63 1 65 PHE HB2 1 66 VAL H . . 4.230 3.528 3.263 3.879 . 0 0 "[ . 1 . 2]" 1
64 1 66 VAL H 1 67 GLN H . . 3.700 2.604 2.350 2.834 . 0 0 "[ . 1 . 2]" 1
65 1 49 ILE H 1 50 ARG HA . . 5.100 5.102 5.082 5.111 0.011 19 0 "[ . 1 . 2]" 1
66 1 48 MET HB2 1 49 ILE H . . 4.360 3.028 2.804 3.270 . 0 0 "[ . 1 . 2]" 1
67 1 49 ILE H 1 49 ILE HG13 . . 3.580 2.054 1.947 2.147 . 0 0 "[ . 1 . 2]" 1
68 1 7 GLU H 1 8 GLU H . . 3.790 2.493 2.190 2.720 . 0 0 "[ . 1 . 2]" 1
69 1 7 GLU H 1 7 GLU QB . . 3.440 2.359 2.171 2.633 . 0 0 "[ . 1 . 2]" 1
70 1 7 GLU QG 1 8 GLU H . . 4.280 3.675 2.144 4.281 0.001 14 0 "[ . 1 . 2]" 1
71 1 8 GLU H 1 8 GLU QG . . 4.590 3.365 2.251 3.962 . 0 0 "[ . 1 . 2]" 1
72 1 46 ASP HB3 1 47 GLU H . . 3.980 2.545 2.027 3.018 . 0 0 "[ . 1 . 2]" 1
73 1 41 THR HB 1 43 GLU H . . 4.050 2.864 2.656 3.089 . 0 0 "[ . 1 . 2]" 1
74 1 43 GLU H 1 43 GLU QG . . 4.250 3.638 2.594 4.044 . 0 0 "[ . 1 . 2]" 1
75 1 52 ALA H 1 53 ASP H . . 3.590 3.015 2.610 3.591 0.001 1 0 "[ . 1 . 2]" 1
76 1 53 ASP H 1 53 ASP HB2 . . 4.010 3.237 2.221 3.963 . 0 0 "[ . 1 . 2]" 1
77 1 50 ARG H 1 50 ARG QB . . 3.160 2.116 2.039 2.519 . 0 0 "[ . 1 . 2]" 1
78 1 50 ARG H 1 50 ARG HG2 . . 4.700 4.275 2.022 4.625 . 0 0 "[ . 1 . 2]" 1
79 1 68 MET H 1 68 MET QB . . 3.130 2.111 2.039 2.561 . 0 0 "[ . 1 . 2]" 1
80 1 26 ALA H 1 27 ALA H . . 4.600 2.905 2.809 2.990 . 0 0 "[ . 1 . 2]" 1
81 1 27 ALA H 1 28 ASP H . . 4.100 3.041 2.897 3.088 . 0 0 "[ . 1 . 2]" 1
82 1 27 ALA H 1 27 ALA MB . . 3.520 2.116 2.030 2.238 . 0 0 "[ . 1 . 2]" 1
83 1 30 ARG H 1 31 HIS H . . 4.450 2.708 2.658 2.775 . 0 0 "[ . 1 . 2]" 1
84 1 11 GLU H 1 12 ALA H . . 3.580 2.361 2.284 2.402 . 0 0 "[ . 1 . 2]" 1
85 1 11 GLU H 1 11 GLU QB . . 3.270 2.300 2.219 2.505 . 0 0 "[ . 1 . 2]" 1
86 1 29 LEU HG 1 30 ARG H . . 4.600 3.927 2.843 4.621 0.021 20 0 "[ . 1 . 2]" 1
87 1 30 ARG H 1 30 ARG QG . . 4.800 3.632 2.232 3.964 . 0 0 "[ . 1 . 2]" 1
88 1 13 PHE QB 1 14 ARG H . . 3.980 3.082 3.039 3.115 . 0 0 "[ . 1 . 2]" 1
89 1 51 GLU H 1 51 GLU QB . . 3.250 2.252 2.056 2.694 . 0 0 "[ . 1 . 2]" 1
90 1 50 ARG QB 1 51 GLU H . . 3.700 2.692 2.513 2.982 . 0 0 "[ . 1 . 2]" 1
91 1 51 GLU H 1 51 GLU HG2 . . 4.260 3.500 1.948 4.217 . 0 0 "[ . 1 . 2]" 1
92 1 23 TYR H 1 23 TYR QB . . 3.690 2.695 2.312 2.864 . 0 0 "[ . 1 . 2]" 1
93 1 14 ARG H 1 15 VAL H . . 4.060 2.371 2.320 2.403 . 0 0 "[ . 1 . 2]" 1
94 1 15 VAL H 1 16 PHE H . . 3.620 2.526 2.397 2.689 . 0 0 "[ . 1 . 2]" 1
95 1 51 GLU H 1 51 GLU HG3 . . 4.260 3.408 2.360 4.174 . 0 0 "[ . 1 . 2]" 1
96 1 68 MET H 1 69 MET H . . 3.180 2.664 2.573 2.763 . 0 0 "[ . 1 . 2]" 1
97 1 68 MET QB 1 69 MET H . . 3.430 2.769 2.427 3.429 . 0 0 "[ . 1 . 2]" 1
98 1 69 MET H 1 69 MET HB2 . . 4.090 2.225 2.063 2.568 . 0 0 "[ . 1 . 2]" 1
99 1 33 MET H 1 33 MET HB2 . . 3.760 2.259 2.073 2.466 . 0 0 "[ . 1 . 2]" 1
100 1 16 PHE H 1 16 PHE HB3 . . 3.920 3.464 3.328 3.604 . 0 0 "[ . 1 . 2]" 1
101 1 32 VAL H 1 33 MET H . . 3.690 2.783 2.730 2.816 . 0 0 "[ . 1 . 2]" 1
102 1 30 ARG HA 1 33 MET H . . 4.420 3.802 3.668 3.911 . 0 0 "[ . 1 . 2]" 1
103 1 33 MET H 1 33 MET QG . . 3.500 2.770 2.289 3.501 0.001 1 0 "[ . 1 . 2]" 1
104 1 32 VAL HB 1 33 MET H . . 3.590 2.617 2.533 2.760 . 0 0 "[ . 1 . 2]" 1
105 1 32 VAL MG1 1 33 MET H . . 4.480 3.598 3.512 3.706 . 0 0 "[ . 1 . 2]" 1
106 1 41 THR H 1 44 GLU HB3 . . 4.470 3.405 2.485 4.369 . 0 0 "[ . 1 . 2]" 1
107 1 40 LEU HA 1 41 THR H . . 3.220 2.471 2.228 2.551 . 0 0 "[ . 1 . 2]" 1
108 1 41 THR H 1 44 GLU HB2 . . 4.470 2.455 1.981 3.335 . 0 0 "[ . 1 . 2]" 1
109 1 40 LEU QB 1 41 THR H . . 3.830 2.275 2.088 2.824 . 0 0 "[ . 1 . 2]" 1
110 1 34 THR H 1 34 THR HB . . 3.500 2.626 2.549 3.526 0.026 10 0 "[ . 1 . 2]" 1
111 1 33 MET HB2 1 34 THR H . . 4.270 2.454 2.248 3.006 . 0 0 "[ . 1 . 2]" 1
112 1 33 MET HB3 1 34 THR H . . 4.270 2.977 2.418 3.271 . 0 0 "[ . 1 . 2]" 1
113 1 34 THR H 1 34 THR MG . . 4.020 3.717 2.816 3.766 . 0 0 "[ . 1 . 2]" 1
114 1 70 THR H 1 71 ALA H . . 3.600 2.574 2.340 2.990 . 0 0 "[ . 1 . 2]" 1
115 1 70 THR H 1 70 THR HB . . 4.050 2.969 2.526 3.762 . 0 0 "[ . 1 . 2]" 1
116 1 70 THR H 1 70 THR MG . . 3.940 3.464 2.635 3.798 . 0 0 "[ . 1 . 2]" 1
117 1 24 ILE MD 1 29 LEU H . . 4.670 2.429 2.248 2.617 . 0 0 "[ . 1 . 2]" 1
118 1 46 ASP H 1 47 GLU H . . 3.560 2.864 2.766 3.042 . 0 0 "[ . 1 . 2]" 1
119 1 46 ASP HA 1 49 ILE H . . 4.610 3.815 3.644 4.038 . 0 0 "[ . 1 . 2]" 1
120 1 49 ILE H 1 50 ARG H . . 3.600 2.529 2.459 2.554 . 0 0 "[ . 1 . 2]" 1
121 1 65 PHE H 1 66 VAL H . . 3.720 2.807 2.364 3.020 . 0 0 "[ . 1 . 2]" 1
122 1 51 GLU H 1 52 ALA H . . 3.520 2.496 2.128 2.799 . 0 0 "[ . 1 . 2]" 1
123 1 33 MET H 1 34 THR H . . 3.550 2.806 2.794 2.815 . 0 0 "[ . 1 . 2]" 1
124 1 48 MET H 1 49 ILE H . . 3.530 2.717 2.586 2.858 . 0 0 "[ . 1 . 2]" 1
125 1 10 ARG H 1 11 GLU H . . 3.610 2.736 2.551 2.846 . 0 0 "[ . 1 . 2]" 1
126 1 10 ARG H 1 10 ARG HB3 . . 3.590 2.682 2.362 3.590 . 0 0 "[ . 1 . 2]" 1
127 1 10 ARG H 1 10 ARG QD . . 4.760 4.132 3.189 4.512 . 0 0 "[ . 1 . 2]" 1
128 1 9 ILE MD 1 10 ARG H . . 4.740 4.568 4.394 4.668 . 0 0 "[ . 1 . 2]" 1
129 1 11 GLU H 1 13 PHE H . . 4.250 4.103 3.723 4.250 . 0 0 "[ . 1 . 2]" 1
130 1 12 ALA H 1 14 ARG H . . 4.310 3.808 3.747 3.903 . 0 0 "[ . 1 . 2]" 1
131 1 25 SER HB3 1 26 ALA H . . 4.760 2.831 2.228 3.901 . 0 0 "[ . 1 . 2]" 1
132 1 24 ILE HB 1 29 LEU H . . 4.840 4.275 4.046 4.666 . 0 0 "[ . 1 . 2]" 1
133 1 35 ASN H 1 36 LEU H . . 3.870 2.849 2.288 3.814 . 0 0 "[ . 1 . 2]" 1
134 1 36 LEU H 1 37 GLY H . . 4.630 3.554 1.875 4.648 0.018 12 0 "[ . 1 . 2]" 1
135 1 45 VAL H 1 48 MET H . . 4.830 4.797 4.693 4.830 0.000 10 0 "[ . 1 . 2]" 1
136 1 49 ILE H 1 49 ILE HB . . 3.350 2.572 2.523 2.634 . 0 0 "[ . 1 . 2]" 1
137 1 50 ARG H 1 50 ARG HG3 . . 4.700 3.965 2.738 4.365 . 0 0 "[ . 1 . 2]" 1
138 1 71 ALA MB 1 72 LYS H . . 4.320 2.610 1.928 3.458 . 0 0 "[ . 1 . 2]" 1
139 1 11 GLU H 1 12 ALA MB . . 4.530 4.019 3.947 4.098 . 0 0 "[ . 1 . 2]" 1
140 1 47 GLU H 1 48 MET H . . 3.160 2.524 2.401 2.658 . 0 0 "[ . 1 . 2]" 1
141 1 60 VAL HA 1 61 ASN H . . 3.380 2.194 2.141 2.266 . 0 0 "[ . 1 . 2]" 1
142 1 54 ILE H 1 54 ILE HG12 . . 4.890 3.442 1.983 4.684 . 0 0 "[ . 1 . 2]" 1
143 1 29 LEU H 1 29 LEU MD1 . . 4.740 4.036 3.879 4.261 . 0 0 "[ . 1 . 2]" 1
144 1 62 TYR HA 1 62 TYR QD . . 3.940 2.455 2.223 2.727 . 0 0 "[ . 1 . 2]" 1
145 1 65 PHE HA 1 65 PHE QD . . 3.980 2.723 2.583 2.828 . 0 0 "[ . 1 . 2]" 1
146 1 10 ARG HA 1 62 TYR QE . . 3.650 2.188 1.994 2.551 . 0 0 "[ . 1 . 2]" 1
147 1 23 TYR HA 1 61 ASN HA . . 3.840 3.841 3.756 3.852 0.012 10 0 "[ . 1 . 2]" 1
148 1 23 TYR HA 1 24 ILE H . . 3.540 2.176 2.139 2.317 . 0 0 "[ . 1 . 2]" 1
149 1 49 ILE H 1 49 ILE MD . . 3.900 3.489 3.329 3.571 . 0 0 "[ . 1 . 2]" 1
150 1 46 ASP H 1 46 ASP HB3 . . 3.680 2.980 2.501 3.388 . 0 0 "[ . 1 . 2]" 1
151 1 13 PHE H 1 13 PHE QB . . 3.720 2.167 2.112 2.347 . 0 0 "[ . 1 . 2]" 1
152 1 65 PHE H 1 65 PHE HB2 . . 3.570 2.202 2.120 2.358 . 0 0 "[ . 1 . 2]" 1
153 1 53 ASP H 1 53 ASP HB3 . . 4.010 2.930 2.294 3.538 . 0 0 "[ . 1 . 2]" 1
154 1 62 TYR H 1 62 TYR QB . . 3.700 2.229 2.214 2.240 . 0 0 "[ . 1 . 2]" 1
155 1 44 GLU H 1 44 GLU QG . . 4.000 3.455 2.554 3.983 . 0 0 "[ . 1 . 2]" 1
156 1 49 ILE HB 1 50 ARG H . . 3.810 2.966 2.796 3.042 . 0 0 "[ . 1 . 2]" 1
157 1 11 GLU H 1 11 GLU QG . . 3.870 3.236 2.334 3.911 0.041 16 0 "[ . 1 . 2]" 1
158 1 69 MET H 1 69 MET HG2 . . 5.320 3.834 2.268 4.615 . 0 0 "[ . 1 . 2]" 1
159 1 69 MET H 1 69 MET HG3 . . 5.320 4.151 3.582 4.596 . 0 0 "[ . 1 . 2]" 1
160 1 15 VAL H 1 15 VAL HB . . 3.650 2.495 2.450 2.563 . 0 0 "[ . 1 . 2]" 1
161 1 66 VAL H 1 66 VAL HB . . 3.720 2.691 2.478 3.613 . 0 0 "[ . 1 . 2]" 1
162 1 30 ARG H 1 30 ARG HB2 . . 4.110 2.338 2.060 3.566 . 0 0 "[ . 1 . 2]" 1
163 1 7 GLU QB 1 8 GLU H . . 3.510 2.852 2.169 3.512 0.002 16 0 "[ . 1 . 2]" 1
164 1 11 GLU QB 1 12 ALA H . . 3.910 2.947 2.744 3.554 . 0 0 "[ . 1 . 2]" 1
165 1 63 GLU H 1 63 GLU QB . . 3.560 2.253 2.046 2.562 . 0 0 "[ . 1 . 2]" 1
166 1 47 GLU HA 1 50 ARG H . . 4.230 3.255 3.196 3.331 . 0 0 "[ . 1 . 2]" 1
167 1 45 VAL H 1 45 VAL MG2 . . 3.260 2.176 1.978 2.337 . 0 0 "[ . 1 . 2]" 1
168 1 32 VAL H 1 32 VAL MG2 . . 3.410 2.061 2.024 2.109 . 0 0 "[ . 1 . 2]" 1
169 1 66 VAL H 1 66 VAL MG1 . . 4.220 3.526 2.105 3.786 . 0 0 "[ . 1 . 2]" 1
170 1 41 THR H 1 41 THR MG . . 3.380 2.311 2.045 2.688 . 0 0 "[ . 1 . 2]" 1
171 1 15 VAL H 1 15 VAL MG2 . . 3.370 2.298 2.137 2.504 . 0 0 "[ . 1 . 2]" 1
172 1 60 VAL H 1 60 VAL MG2 . . 3.760 2.494 2.414 2.594 . 0 0 "[ . 1 . 2]" 1
173 1 52 ALA H 1 52 ALA MB . . 3.190 2.175 2.028 2.311 . 0 0 "[ . 1 . 2]" 1
174 1 52 ALA MB 1 53 ASP H . . 3.930 3.058 2.158 3.720 . 0 0 "[ . 1 . 2]" 1
175 1 12 ALA MB 1 13 PHE H . . 3.760 2.725 2.587 2.982 . 0 0 "[ . 1 . 2]" 1
176 1 12 ALA H 1 12 ALA MB . . 3.230 2.164 2.055 2.241 . 0 0 "[ . 1 . 2]" 1
177 1 27 ALA MB 1 28 ASP H . . 3.690 2.252 2.115 2.583 . 0 0 "[ . 1 . 2]" 1
178 1 26 ALA H 1 26 ALA MB . . 3.280 2.068 2.030 2.228 . 0 0 "[ . 1 . 2]" 1
179 1 13 PHE QE 1 24 ILE MD . . 4.000 2.011 1.893 2.184 . 0 0 "[ . 1 . 2]" 1
180 1 16 PHE H 1 16 PHE HB2 . . 3.920 2.189 2.091 2.386 . 0 0 "[ . 1 . 2]" 1
181 1 16 PHE QD 1 32 VAL MG2 . . 3.600 3.380 3.023 3.600 0.000 16 0 "[ . 1 . 2]" 1
182 1 24 ILE HA 1 24 ILE MG . . 3.620 2.262 2.191 2.358 . 0 0 "[ . 1 . 2]" 1
183 1 6 GLU HA 1 9 ILE MD . . 3.640 2.582 1.935 3.647 0.007 14 0 "[ . 1 . 2]" 1
184 1 46 ASP HA 1 49 ILE MD . . 3.750 3.029 2.422 3.468 . 0 0 "[ . 1 . 2]" 1
185 1 6 GLU HA 1 9 ILE HB . . 4.400 3.588 2.448 4.328 . 0 0 "[ . 1 . 2]" 1
186 1 9 ILE HB 1 10 ARG HA . . 4.900 4.200 4.119 4.277 . 0 0 "[ . 1 . 2]" 1
187 1 46 ASP HA 1 49 ILE HB . . 3.880 3.713 3.338 3.861 . 0 0 "[ . 1 . 2]" 1
188 1 33 MET HA 1 33 MET QG . . 3.940 2.258 2.036 2.488 . 0 0 "[ . 1 . 2]" 1
189 1 42 ASP HA 1 45 VAL HB . . 3.780 2.920 2.799 3.048 . 0 0 "[ . 1 . 2]" 1
190 1 9 ILE HA 1 36 LEU MD2 . . 4.490 4.203 3.842 4.494 0.004 15 0 "[ . 1 . 2]" 1
191 1 13 PHE HA 1 32 VAL MG2 . . 3.980 3.792 3.413 3.981 0.001 14 0 "[ . 1 . 2]" 1
192 1 45 VAL HA 1 45 VAL MG1 . . 3.350 2.314 2.261 2.376 . 0 0 "[ . 1 . 2]" 1
193 1 12 ALA HA 1 15 VAL MG2 . . 3.730 3.233 2.590 3.727 . 0 0 "[ . 1 . 2]" 1
194 1 34 THR HA 1 34 THR MG . . 3.350 2.316 2.053 2.376 . 0 0 "[ . 1 . 2]" 1
195 1 70 THR HA 1 70 THR MG . . 3.220 2.248 1.984 2.400 . 0 0 "[ . 1 . 2]" 1
196 1 15 VAL HA 1 15 VAL MG1 . . 3.570 2.357 2.326 2.400 . 0 0 "[ . 1 . 2]" 1
197 1 49 ILE HA 1 52 ALA MB . . 3.740 2.645 2.005 3.260 . 0 0 "[ . 1 . 2]" 1
198 1 9 ILE HA 1 9 ILE MG . . 3.360 2.334 2.249 2.403 . 0 0 "[ . 1 . 2]" 1
199 1 54 ILE HA 1 54 ILE MG . . 3.660 2.470 2.124 3.201 . 0 0 "[ . 1 . 2]" 1
200 1 49 ILE HA 1 49 ILE MG . . 3.260 2.276 2.225 2.362 . 0 0 "[ . 1 . 2]" 1
201 1 66 VAL HA 1 66 VAL MG1 . . 3.620 2.336 2.265 2.390 . 0 0 "[ . 1 . 2]" 1
202 1 60 VAL MG1 1 65 PHE HB2 . . 3.670 2.748 2.424 2.988 . 0 0 "[ . 1 . 2]" 1
203 1 24 ILE MD 1 60 VAL HB . . 4.430 3.051 2.151 3.594 . 0 0 "[ . 1 . 2]" 1
204 1 16 PHE HB3 1 24 ILE MG . . 4.390 2.954 2.227 3.646 . 0 0 "[ . 1 . 2]" 1
205 1 49 ILE HB 1 49 ILE MD . . 3.240 2.332 2.189 2.443 . 0 0 "[ . 1 . 2]" 1
206 1 36 LEU HB2 1 36 LEU MD2 . . 3.590 2.836 2.249 3.194 . 0 0 "[ . 1 . 2]" 1
207 1 53 ASP HB3 1 60 VAL MG2 . . 4.140 3.698 2.322 4.142 0.002 7 0 "[ . 1 . 2]" 1
208 1 40 LEU QB 1 44 GLU HB2 . . 4.010 2.804 2.026 3.928 . 0 0 "[ . 1 . 2]" 1
209 1 48 MET HA 1 48 MET HG3 . . 4.080 3.343 2.263 3.628 . 0 0 "[ . 1 . 2]" 1
210 1 8 GLU HA 1 11 GLU QB . . 3.520 3.333 2.819 3.540 0.020 6 0 "[ . 1 . 2]" 1
211 1 44 GLU HA 1 44 GLU QG . . 3.280 2.214 2.004 2.569 . 0 0 "[ . 1 . 2]" 1
212 1 45 VAL HA 1 48 MET HB2 . . 4.030 2.076 2.000 2.359 . 0 0 "[ . 1 . 2]" 1
213 1 45 VAL HA 1 45 VAL MG2 . . 3.190 2.377 2.293 2.433 . 0 0 "[ . 1 . 2]" 1
214 1 32 VAL HA 1 35 ASN QB . . 3.920 2.644 2.336 3.306 . 0 0 "[ . 1 . 2]" 1
215 1 32 VAL HA 1 32 VAL MG1 . . 3.620 2.261 2.216 2.376 . 0 0 "[ . 1 . 2]" 1
216 1 32 VAL HA 1 32 VAL MG2 . . 3.440 2.400 2.391 2.413 . 0 0 "[ . 1 . 2]" 1
217 1 49 ILE HA 1 49 ILE HG12 . . 3.830 2.622 2.578 2.715 . 0 0 "[ . 1 . 2]" 1
218 1 9 ILE HA 1 9 ILE HG13 . . 4.110 3.144 2.908 3.768 . 0 0 "[ . 1 . 2]" 1
219 1 9 ILE HA 1 12 ALA MB . . 3.800 2.172 1.959 2.599 . 0 0 "[ . 1 . 2]" 1
220 1 30 ARG HA 1 30 ARG QG . . 3.740 2.352 2.121 3.431 . 0 0 "[ . 1 . 2]" 1
221 1 30 ARG HA 1 45 VAL MG1 . . 4.000 3.021 1.950 3.665 . 0 0 "[ . 1 . 2]" 1
222 1 63 GLU HA 1 66 VAL MG1 . . 4.310 3.976 2.834 4.313 0.003 4 0 "[ . 1 . 2]" 1
223 1 29 LEU HA 1 32 VAL HB . . 3.650 3.339 3.143 3.638 . 0 0 "[ . 1 . 2]" 1
224 1 29 LEU HA 1 32 VAL MG2 . . 3.850 3.395 2.790 3.772 . 0 0 "[ . 1 . 2]" 1
225 1 29 LEU HA 1 29 LEU MD2 . . 4.120 3.501 1.950 3.954 . 0 0 "[ . 1 . 2]" 1
226 1 24 ILE MD 1 29 LEU HA . . 3.910 2.465 2.168 3.030 . 0 0 "[ . 1 . 2]" 1
227 1 26 ALA HA 1 29 LEU HB2 . . 4.510 2.882 2.589 3.281 . 0 0 "[ . 1 . 2]" 1
228 1 26 ALA HA 1 60 VAL MG2 . . 3.720 3.479 2.984 3.696 . 0 0 "[ . 1 . 2]" 1
229 1 50 ARG QB 1 50 ARG QD . . 3.370 2.113 1.964 2.604 . 0 0 "[ . 1 . 2]" 1
230 1 66 VAL HA 1 66 VAL MG2 . . 3.620 2.514 2.323 3.203 . 0 0 "[ . 1 . 2]" 1
231 1 9 ILE HB 1 9 ILE MD . . 3.670 2.561 2.258 3.230 . 0 0 "[ . 1 . 2]" 1
232 1 9 ILE MG 1 65 PHE QD . . 4.120 2.918 2.339 3.370 . 0 0 "[ . 1 . 2]" 1
233 1 36 LEU HB3 1 36 LEU MD1 . . 3.520 2.792 2.265 3.192 . 0 0 "[ . 1 . 2]" 1
234 1 40 LEU QB 1 45 VAL MG2 . . 3.130 2.439 1.840 3.100 . 0 0 "[ . 1 . 2]" 1
235 1 24 ILE MD 1 32 VAL MG2 . . 3.650 3.207 2.826 3.504 . 0 0 "[ . 1 . 2]" 1
236 1 26 ALA MB 1 60 VAL MG2 . . 4.470 4.279 3.716 4.472 0.002 16 0 "[ . 1 . 2]" 1
237 1 29 LEU HB3 1 60 VAL MG2 . . 4.960 3.585 3.137 4.213 . 0 0 "[ . 1 . 2]" 1
238 1 52 ALA MB 1 60 VAL MG1 . . 3.330 2.633 2.249 3.027 . 0 0 "[ . 1 . 2]" 1
239 1 52 ALA MB 1 60 VAL MG2 . . 3.630 2.949 2.229 3.385 . 0 0 "[ . 1 . 2]" 1
240 1 9 ILE MD 1 9 ILE MG . . 2.900 1.982 1.908 2.195 . 0 0 "[ . 1 . 2]" 1
241 1 12 ALA MB 1 32 VAL MG1 . . 3.590 3.384 2.983 3.597 0.007 10 0 "[ . 1 . 2]" 1
242 1 62 TYR QD 1 63 GLU QG . . 4.430 3.461 2.798 3.619 . 0 0 "[ . 1 . 2]" 1
243 1 13 PHE QB 1 62 TYR QD . . 4.140 3.041 2.422 3.642 . 0 0 "[ . 1 . 2]" 1
244 1 62 TYR QD 1 63 GLU HA . . 4.630 4.074 3.489 4.422 . 0 0 "[ . 1 . 2]" 1
245 1 10 ARG HA 1 62 TYR QD . . 4.600 4.335 3.688 4.614 0.014 20 0 "[ . 1 . 2]" 1
246 1 13 PHE QD 1 62 TYR QD . . 4.190 3.862 1.998 4.192 0.002 9 0 "[ . 1 . 2]" 1
247 1 62 TYR H 1 62 TYR QD . . 4.240 4.180 4.157 4.191 . 0 0 "[ . 1 . 2]" 1
248 1 62 TYR QE 1 63 GLU QG . . 4.570 4.454 3.951 4.576 0.006 8 0 "[ . 1 . 2]" 1
249 1 13 PHE QB 1 62 TYR QE . . 4.170 3.222 2.474 3.899 . 0 0 "[ . 1 . 2]" 1
250 1 62 TYR HA 1 62 TYR QE . . 4.730 4.631 4.525 4.733 0.003 20 0 "[ . 1 . 2]" 1
251 1 23 TYR QD 1 61 ASN HA . . 4.800 2.211 2.049 2.545 . 0 0 "[ . 1 . 2]" 1
252 1 23 TYR HA 1 23 TYR QD . . 4.300 2.762 2.200 3.136 . 0 0 "[ . 1 . 2]" 1
253 1 23 TYR H 1 23 TYR QD . . 4.220 3.112 2.162 4.003 . 0 0 "[ . 1 . 2]" 1
254 1 16 PHE HA 1 16 PHE QD . . 4.210 2.417 2.068 2.645 . 0 0 "[ . 1 . 2]" 1
255 1 13 PHE HZ 1 32 VAL MG2 . . 4.900 3.340 2.604 4.903 0.003 5 0 "[ . 1 . 2]" 1
256 1 60 VAL MG2 1 65 PHE QD . . 5.460 4.145 3.825 4.771 . 0 0 "[ . 1 . 2]" 1
257 1 29 LEU MD2 1 65 PHE QE . . 4.620 3.569 1.968 4.621 0.001 16 0 "[ . 1 . 2]" 1
258 1 65 PHE HA 1 65 PHE QE . . 4.400 4.413 4.401 4.427 0.027 9 0 "[ . 1 . 2]" 1
259 1 40 LEU HA 1 41 THR MG . . 3.430 3.395 3.266 3.431 0.001 5 0 "[ . 1 . 2]" 1
260 1 27 ALA HA 1 29 LEU H . . 4.490 4.183 4.105 4.385 . 0 0 "[ . 1 . 2]" 1
261 1 42 ASP HA 1 45 VAL MG1 . . 4.510 4.218 4.079 4.362 . 0 0 "[ . 1 . 2]" 1
262 1 15 VAL HB 1 16 PHE H . . 4.090 3.016 2.986 3.056 . 0 0 "[ . 1 . 2]" 1
263 1 15 VAL HB 1 16 PHE QD . . 4.710 3.544 2.868 4.554 . 0 0 "[ . 1 . 2]" 1
264 1 66 VAL HB 1 67 GLN H . . 4.270 3.035 2.606 3.940 . 0 0 "[ . 1 . 2]" 1
265 1 63 GLU HA 1 66 VAL HB . . 4.450 3.057 2.306 4.525 0.075 3 0 "[ . 1 . 2]" 1
266 1 67 GLN H 1 67 GLN HG3 . . 4.620 4.048 3.488 4.425 . 0 0 "[ . 1 . 2]" 1
267 1 63 GLU HA 1 66 VAL MG2 . . 4.310 2.913 1.877 3.528 . 0 0 "[ . 1 . 2]" 1
268 1 66 VAL MG2 1 67 GLN H . . 4.670 3.665 2.011 3.994 . 0 0 "[ . 1 . 2]" 1
269 1 66 VAL H 1 66 VAL MG2 . . 4.220 2.186 1.923 2.387 . 0 0 "[ . 1 . 2]" 1
270 1 9 ILE MG 1 65 PHE HB3 . . 4.680 4.466 4.012 4.685 0.005 19 0 "[ . 1 . 2]" 1
271 1 62 TYR HA 1 65 PHE HB3 . . 4.310 3.619 3.268 3.879 . 0 0 "[ . 1 . 2]" 1
272 1 62 TYR HA 1 65 PHE HB2 . . 4.390 3.569 3.285 4.120 . 0 0 "[ . 1 . 2]" 1
273 1 63 GLU HA 1 67 GLN H . . 5.200 4.246 4.050 4.377 . 0 0 "[ . 1 . 2]" 1
274 1 63 GLU HA 1 66 VAL H . . 4.560 3.668 3.059 4.032 . 0 0 "[ . 1 . 2]" 1
275 1 63 GLU QB 1 64 ASP H . . 4.040 2.584 2.376 3.174 . 0 0 "[ . 1 . 2]" 1
276 1 63 GLU H 1 63 GLU QG . . 4.280 2.822 2.169 3.469 . 0 0 "[ . 1 . 2]" 1
277 1 62 TYR QB 1 63 GLU H . . 4.480 2.778 2.406 3.035 . 0 0 "[ . 1 . 2]" 1
278 1 60 VAL H 1 60 VAL HB . . 4.030 2.601 2.519 2.671 . 0 0 "[ . 1 . 2]" 1
279 1 60 VAL MG1 1 65 PHE HB3 . . 4.380 4.213 3.881 4.393 0.013 11 0 "[ . 1 . 2]" 1
280 1 53 ASP HA 1 60 VAL MG1 . . 4.490 3.749 3.011 4.458 . 0 0 "[ . 1 . 2]" 1
281 1 60 VAL MG1 1 65 PHE QD . . 4.110 2.593 2.058 3.103 . 0 0 "[ . 1 . 2]" 1
282 1 60 VAL MG1 1 61 ASN H . . 4.170 2.366 2.051 2.822 . 0 0 "[ . 1 . 2]" 1
283 1 60 VAL H 1 60 VAL MG1 . . 4.370 3.823 3.799 3.857 . 0 0 "[ . 1 . 2]" 1
284 1 53 ASP HB2 1 60 VAL MG2 . . 4.140 2.930 2.029 4.139 . 0 0 "[ . 1 . 2]" 1
285 1 60 VAL HA 1 60 VAL MG2 . . 3.640 2.398 2.352 2.453 . 0 0 "[ . 1 . 2]" 1
286 1 25 SER HA 1 60 VAL MG2 . . 4.700 4.575 4.067 4.710 0.010 14 0 "[ . 1 . 2]" 1
287 1 59 GLN HA 1 60 VAL MG2 . . 4.170 3.461 3.253 3.599 . 0 0 "[ . 1 . 2]" 1
288 1 54 ILE H 1 54 ILE HB . . 4.080 3.038 2.507 3.857 . 0 0 "[ . 1 . 2]" 1
289 1 54 ILE HB 1 55 ASP H . . 4.520 3.255 1.950 4.449 . 0 0 "[ . 1 . 2]" 1
290 1 54 ILE H 1 54 ILE MG . . 4.250 3.151 1.962 3.980 . 0 0 "[ . 1 . 2]" 1
291 1 54 ILE HA 1 54 ILE MD . . 4.610 3.695 2.143 4.170 . 0 0 "[ . 1 . 2]" 1
292 1 52 ALA MB 1 65 PHE QD . . 4.300 3.213 2.610 3.851 . 0 0 "[ . 1 . 2]" 1
293 1 7 GLU HA 1 7 GLU QG . . 3.390 2.553 2.140 3.339 . 0 0 "[ . 1 . 2]" 1
294 1 50 ARG HA 1 50 ARG QD . . 4.120 3.532 2.133 4.104 . 0 0 "[ . 1 . 2]" 1
295 1 49 ILE HA 1 52 ALA H . . 4.460 3.269 2.902 3.712 . 0 0 "[ . 1 . 2]" 1
296 1 9 ILE HA 1 12 ALA H . . 4.480 3.161 3.048 3.400 . 0 0 "[ . 1 . 2]" 1
297 1 49 ILE HA 1 49 ILE MD . . 4.010 3.869 3.851 3.884 . 0 0 "[ . 1 . 2]" 1
298 1 29 LEU MD1 1 49 ILE HG12 . . 4.560 3.714 1.914 4.548 . 0 0 "[ . 1 . 2]" 1
299 1 49 ILE H 1 49 ILE HG12 . . 4.240 3.384 3.213 3.592 . 0 0 "[ . 1 . 2]" 1
300 1 26 ALA HA 1 49 ILE MG . . 4.260 3.573 3.115 3.927 . 0 0 "[ . 1 . 2]" 1
301 1 49 ILE MG 1 50 ARG HA . . 4.240 3.817 3.618 4.001 . 0 0 "[ . 1 . 2]" 1
302 1 49 ILE MG 1 50 ARG H . . 4.110 3.800 3.659 3.915 . 0 0 "[ . 1 . 2]" 1
303 1 49 ILE H 1 49 ILE MG . . 4.100 3.769 3.765 3.777 . 0 0 "[ . 1 . 2]" 1
304 1 9 ILE HA 1 9 ILE MD . . 4.320 3.483 1.994 3.869 . 0 0 "[ . 1 . 2]" 1
305 1 26 ALA HA 1 49 ILE MD . . 4.770 3.887 2.898 4.267 . 0 0 "[ . 1 . 2]" 1
306 1 9 ILE H 1 9 ILE MD . . 4.290 3.606 3.321 3.800 . 0 0 "[ . 1 . 2]" 1
307 1 30 ARG H 1 49 ILE MD . . 4.750 3.533 2.846 3.981 . 0 0 "[ . 1 . 2]" 1
308 1 9 ILE MD 1 65 PHE QD . . 4.590 4.577 4.436 4.598 0.008 14 0 "[ . 1 . 2]" 1
309 1 8 GLU HA 1 11 GLU H . . 4.060 3.716 3.519 3.836 . 0 0 "[ . 1 . 2]" 1
310 1 8 GLU HA 1 12 ALA H . . 4.800 4.403 4.119 4.654 . 0 0 "[ . 1 . 2]" 1
311 1 48 MET HA 1 50 ARG H . . 5.280 4.106 3.993 4.381 . 0 0 "[ . 1 . 2]" 1
312 1 48 MET HB3 1 49 ILE H . . 4.360 3.017 2.721 3.334 . 0 0 "[ . 1 . 2]" 1
313 1 48 MET HA 1 48 MET HG2 . . 4.080 2.249 2.018 2.821 . 0 0 "[ . 1 . 2]" 1
314 1 43 GLU HA 1 46 ASP HB2 . . 4.120 2.844 2.571 3.322 . 0 0 "[ . 1 . 2]" 1
315 1 45 VAL HA 1 48 MET H . . 4.150 3.190 3.029 3.399 . 0 0 "[ . 1 . 2]" 1
316 1 42 ASP HA 1 45 VAL MG2 . . 4.030 2.844 2.343 3.413 . 0 0 "[ . 1 . 2]" 1
317 1 45 VAL MG1 1 46 ASP HA . . 4.170 3.656 3.545 3.787 . 0 0 "[ . 1 . 2]" 1
318 1 45 VAL H 1 45 VAL MG1 . . 4.240 3.767 3.763 3.773 . 0 0 "[ . 1 . 2]" 1
319 1 14 ARG QB 1 15 VAL H . . 4.650 2.738 2.668 2.848 . 0 0 "[ . 1 . 2]" 1
320 1 40 LEU QB 1 44 GLU QG . . 4.440 3.464 2.480 4.398 . 0 0 "[ . 1 . 2]" 1
321 1 41 THR HA 1 41 THR MG . . 3.250 2.447 2.379 2.482 . 0 0 "[ . 1 . 2]" 1
322 1 14 ARG H 1 14 ARG QB . . 3.470 2.204 2.097 2.297 . 0 0 "[ . 1 . 2]" 1
323 1 36 LEU H 1 36 LEU HG . . 4.370 3.763 2.501 4.378 0.008 4 0 "[ . 1 . 2]" 1
324 1 36 LEU HB2 1 36 LEU MD1 . . 3.590 2.223 1.953 3.193 . 0 0 "[ . 1 . 2]" 1
325 1 9 ILE HA 1 36 LEU MD1 . . 4.490 4.121 3.720 4.496 0.006 12 0 "[ . 1 . 2]" 1
326 1 35 ASN QB 1 36 LEU HB2 . . 4.710 4.150 3.816 4.724 0.014 19 0 "[ . 1 . 2]" 1
327 1 35 ASN QB 1 36 LEU H . . 4.180 2.547 1.951 3.781 . 0 0 "[ . 1 . 2]" 1
328 1 34 THR MG 1 35 ASN H . . 4.720 3.845 3.772 4.305 . 0 0 "[ . 1 . 2]" 1
329 1 33 MET QG 1 45 VAL MG1 . . 5.080 4.119 3.381 5.046 . 0 0 "[ . 1 . 2]" 1
330 1 29 LEU HG 1 33 MET QG . . 5.320 3.030 2.003 4.803 . 0 0 "[ . 1 . 2]" 1
331 1 30 ARG QG 1 33 MET QG . . 5.500 5.285 4.774 5.500 . 0 0 "[ . 1 . 2]" 1
332 1 30 ARG HA 1 33 MET QG . . 4.290 3.797 2.555 4.295 0.005 20 0 "[ . 1 . 2]" 1
333 1 12 ALA MB 1 32 VAL MG2 . . 4.440 3.788 3.288 4.310 . 0 0 "[ . 1 . 2]" 1
334 1 32 VAL MG2 1 35 ASN QB . . 5.200 4.346 4.144 4.800 . 0 0 "[ . 1 . 2]" 1
335 1 13 PHE QD 1 32 VAL MG2 . . 4.940 3.491 2.430 3.868 . 0 0 "[ . 1 . 2]" 1
336 1 13 PHE QE 1 32 VAL MG2 . . 5.280 2.897 2.465 3.273 . 0 0 "[ . 1 . 2]" 1
337 1 13 PHE HA 1 32 VAL MG1 . . 4.570 4.539 3.968 4.586 0.016 11 0 "[ . 1 . 2]" 1
338 1 32 VAL MG1 1 33 MET QG . . 4.620 3.917 3.629 4.399 . 0 0 "[ . 1 . 2]" 1
339 1 13 PHE QD 1 32 VAL MG1 . . 4.910 3.206 2.771 3.530 . 0 0 "[ . 1 . 2]" 1
340 1 13 PHE QE 1 32 VAL MG1 . . 5.320 2.329 1.915 4.407 . 0 0 "[ . 1 . 2]" 1
341 1 30 ARG HA 1 49 ILE MD . . 4.170 3.304 2.562 3.966 . 0 0 "[ . 1 . 2]" 1
342 1 30 ARG H 1 30 ARG HB3 . . 4.110 2.891 2.350 3.587 . 0 0 "[ . 1 . 2]" 1
343 1 29 LEU HB2 1 60 VAL MG2 . . 4.960 2.609 2.025 3.581 . 0 0 "[ . 1 . 2]" 1
344 1 26 ALA HA 1 29 LEU HB3 . . 4.510 2.617 2.150 2.745 . 0 0 "[ . 1 . 2]" 1
345 1 24 ILE MD 1 29 LEU HG . . 4.690 4.042 3.080 4.485 . 0 0 "[ . 1 . 2]" 1
346 1 29 LEU H 1 29 LEU HG . . 5.100 4.492 4.292 4.551 . 0 0 "[ . 1 . 2]" 1
347 1 29 LEU MD1 1 49 ILE HA . . 4.670 4.204 2.984 4.676 0.006 19 0 "[ . 1 . 2]" 1
348 1 29 LEU HA 1 29 LEU MD1 . . 4.120 2.407 2.085 3.716 . 0 0 "[ . 1 . 2]" 1
349 1 29 LEU MD1 1 65 PHE QD . . 4.510 2.716 2.211 3.552 . 0 0 "[ . 1 . 2]" 1
350 1 29 LEU MD1 1 65 PHE QE . . 4.620 2.299 1.912 3.375 . 0 0 "[ . 1 . 2]" 1
351 1 29 LEU MD1 1 30 ARG H . . 5.500 4.277 3.124 4.636 . 0 0 "[ . 1 . 2]" 1
352 1 29 LEU MD2 1 49 ILE HG12 . . 4.560 2.329 1.953 4.343 . 0 0 "[ . 1 . 2]" 1
353 1 29 LEU MD2 1 49 ILE HA . . 4.670 3.157 2.422 4.672 0.002 4 0 "[ . 1 . 2]" 1
354 1 29 LEU MD2 1 65 PHE QD . . 4.510 3.909 1.941 4.512 0.002 11 0 "[ . 1 . 2]" 1
355 1 27 ALA MB 1 28 ASP HA . . 4.130 3.670 3.590 3.753 . 0 0 "[ . 1 . 2]" 1
356 1 25 SER HA 1 26 ALA MB . . 4.510 4.204 4.154 4.263 . 0 0 "[ . 1 . 2]" 1
357 1 24 ILE HB 1 25 SER H . . 4.040 2.174 2.027 2.262 . 0 0 "[ . 1 . 2]" 1
358 1 24 ILE H 1 24 ILE HG13 . . 4.700 1.980 1.946 2.133 . 0 0 "[ . 1 . 2]" 1
359 1 24 ILE MD 1 24 ILE MG . . 3.260 2.775 2.633 2.920 . 0 0 "[ . 1 . 2]" 1
360 1 17 ASP HA 1 24 ILE MG . . 4.350 3.500 2.301 4.300 . 0 0 "[ . 1 . 2]" 1
361 1 13 PHE QD 1 24 ILE MG . . 4.550 2.715 1.921 4.404 . 0 0 "[ . 1 . 2]" 1
362 1 13 PHE QE 1 24 ILE MG . . 4.870 3.544 2.230 4.067 . 0 0 "[ . 1 . 2]" 1
363 1 16 PHE QD 1 24 ILE MG . . 4.680 3.696 2.845 4.328 . 0 0 "[ . 1 . 2]" 1
364 1 23 TYR QB 1 24 ILE H . . 4.360 3.144 2.613 3.662 . 0 0 "[ . 1 . 2]" 1
365 1 16 PHE HB2 1 24 ILE MG . . 4.390 3.294 2.280 4.314 . 0 0 "[ . 1 . 2]" 1
366 1 15 VAL MG2 1 16 PHE H . . 4.070 3.998 3.973 4.022 . 0 0 "[ . 1 . 2]" 1
367 1 12 ALA HA 1 15 VAL MG1 . . 4.590 4.604 4.593 4.619 0.029 12 0 "[ . 1 . 2]" 1
368 1 15 VAL MG1 1 16 PHE HA . . 4.630 3.644 3.561 3.710 . 0 0 "[ . 1 . 2]" 1
369 1 15 VAL MG1 1 16 PHE H . . 4.480 3.726 3.698 3.752 . 0 0 "[ . 1 . 2]" 1
370 1 15 VAL MG1 1 16 PHE QD . . 4.840 3.585 3.137 4.341 . 0 0 "[ . 1 . 2]" 1
371 1 15 VAL H 1 15 VAL MG1 . . 4.430 3.763 3.757 3.767 . 0 0 "[ . 1 . 2]" 1
372 1 13 PHE HA 1 13 PHE QD . . 4.330 2.785 2.007 3.021 . 0 0 "[ . 1 . 2]" 1
373 1 12 ALA MB 1 13 PHE QB . . 4.550 3.955 3.821 4.078 . 0 0 "[ . 1 . 2]" 1
374 1 9 ILE HA 1 9 ILE HG12 . . 4.110 2.655 2.491 3.077 . 0 0 "[ . 1 . 2]" 1
375 1 9 ILE MG 1 62 TYR QE . . 4.150 4.114 3.756 4.159 0.009 6 0 "[ . 1 . 2]" 1
376 1 9 ILE MG 1 65 PHE QE . . 4.040 2.867 1.918 3.697 . 0 0 "[ . 1 . 2]" 1
377 1 9 ILE MG 1 10 ARG H . . 4.410 3.481 3.257 3.619 . 0 0 "[ . 1 . 2]" 1
378 1 71 ALA MB 1 72 LYS HA . . 4.020 3.895 3.632 4.020 0.000 4 0 "[ . 1 . 2]" 1
379 1 69 MET HA 1 69 MET ME . . 4.380 2.815 2.038 3.773 . 0 0 "[ . 1 . 2]" 1
380 1 69 MET H 1 69 MET HB3 . . 4.090 3.227 2.483 3.591 . 0 0 "[ . 1 . 2]" 1
381 1 53 ASP HA 1 60 VAL MG2 . . 4.150 3.386 2.365 4.148 . 0 0 "[ . 1 . 2]" 1
382 1 40 LEU QB 1 44 GLU HB3 . . 4.010 2.551 1.994 3.840 . 0 0 "[ . 1 . 2]" 1
383 1 52 ALA MB 1 65 PHE HA . . 3.990 3.956 3.709 3.996 0.006 19 0 "[ . 1 . 2]" 1
384 1 52 ALA MB 1 65 PHE HB2 . . 4.730 4.680 4.379 4.733 0.003 6 0 "[ . 1 . 2]" 1
385 1 51 GLU QB 1 52 ALA MB . . 4.730 3.709 3.373 4.274 . 0 0 "[ . 1 . 2]" 1
386 1 52 ALA MB 1 68 MET QB . . 4.900 4.514 3.878 4.845 . 0 0 "[ . 1 . 2]" 1
387 1 49 ILE HA 1 49 ILE HG13 . . 4.040 3.005 2.804 3.122 . 0 0 "[ . 1 . 2]" 1
388 1 46 ASP HA 1 49 ILE HG13 . . 4.530 3.791 3.295 4.294 . 0 0 "[ . 1 . 2]" 1
389 1 11 GLU QG 1 12 ALA H . . 4.310 4.015 2.124 4.337 0.027 16 0 "[ . 1 . 2]" 1
390 1 43 GLU HA 1 46 ASP HB3 . . 4.120 3.668 3.159 4.105 . 0 0 "[ . 1 . 2]" 1
391 1 43 GLU HA 1 43 GLU QG . . 3.710 2.322 2.033 3.007 . 0 0 "[ . 1 . 2]" 1
392 1 40 LEU H 1 40 LEU HG . . 4.410 3.342 2.154 4.410 0.000 5 0 "[ . 1 . 2]" 1
393 1 33 MET HA 1 36 LEU HB2 . . 4.220 3.216 2.829 3.449 . 0 0 "[ . 1 . 2]" 1
394 1 33 MET HA 1 36 LEU HB3 . . 4.500 4.431 4.091 4.511 0.011 15 0 "[ . 1 . 2]" 1
395 1 36 LEU HB3 1 36 LEU MD2 . . 3.520 2.236 1.962 3.178 . 0 0 "[ . 1 . 2]" 1
396 1 33 MET H 1 33 MET HB3 . . 3.760 3.508 3.196 3.588 . 0 0 "[ . 1 . 2]" 1
397 1 30 ARG HA 1 33 MET ME . . 4.430 3.925 2.591 4.433 0.003 4 0 "[ . 1 . 2]" 1
398 1 10 ARG HA 1 13 PHE QB . . 3.720 3.414 3.207 3.644 . 0 0 "[ . 1 . 2]" 1
399 1 12 ALA MB 1 13 PHE HA . . 4.560 3.876 3.789 3.976 . 0 0 "[ . 1 . 2]" 1
400 1 15 VAL HA 1 15 VAL MG2 . . 3.350 2.364 2.293 2.421 . 0 0 "[ . 1 . 2]" 1
401 1 15 VAL MG1 1 16 PHE QE . . 4.920 4.442 4.056 4.881 . 0 0 "[ . 1 . 2]" 1
402 1 16 PHE QE 1 32 VAL MG2 . . 4.610 2.843 1.893 3.776 . 0 0 "[ . 1 . 2]" 1
403 1 18 LYS HA 1 18 LYS HD2 . . 5.390 4.351 2.011 5.372 . 0 0 "[ . 1 . 2]" 1
404 1 18 LYS HA 1 18 LYS HD3 . . 5.390 4.150 2.922 4.857 . 0 0 "[ . 1 . 2]" 1
405 1 24 ILE H 1 24 ILE HG12 . . 4.700 2.831 2.651 3.009 . 0 0 "[ . 1 . 2]" 1
406 1 26 ALA MB 1 49 ILE MG . . 3.230 3.177 2.796 3.230 . 0 0 "[ . 1 . 2]" 1
407 1 29 LEU MD2 1 30 ARG H . . 5.500 3.943 3.050 4.510 . 0 0 "[ . 1 . 2]" 1
408 1 45 VAL HA 1 48 MET HB3 . . 4.030 3.442 3.040 3.750 . 0 0 "[ . 1 . 2]" 1
409 1 25 SER HA 1 59 GLN HA . . 4.010 3.393 2.514 4.008 . 0 0 "[ . 1 . 2]" 1
410 1 23 TYR QD 1 61 ASN HB2 . . 4.930 4.434 3.658 4.934 0.004 10 0 "[ . 1 . 2]" 1
411 1 23 TYR QD 1 61 ASN HB3 . . 4.930 4.509 3.663 4.934 0.004 20 0 "[ . 1 . 2]" 1
412 1 61 ASN HB2 1 62 TYR H . . 4.910 4.058 2.992 4.495 . 0 0 "[ . 1 . 2]" 1
413 1 61 ASN HB3 1 62 TYR H . . 4.910 3.582 2.749 4.287 . 0 0 "[ . 1 . 2]" 1
414 1 9 ILE HB 1 62 TYR QE . . 5.500 5.437 4.871 5.507 0.007 1 0 "[ . 1 . 2]" 1
415 1 23 TYR HA 1 62 TYR H . . 4.890 3.755 3.212 4.249 . 0 0 "[ . 1 . 2]" 1
416 1 24 ILE H 1 24 ILE MG . . 4.410 2.850 2.725 3.177 . 0 0 "[ . 1 . 2]" 1
417 1 32 VAL MG2 1 33 MET H . . 4.670 3.775 3.703 3.835 . 0 0 "[ . 1 . 2]" 1
418 1 9 ILE MG 1 66 VAL HA . . 4.220 4.142 3.834 4.226 0.006 8 0 "[ . 1 . 2]" 1
419 1 10 ARG HA 1 13 PHE QD . . 4.600 4.475 4.031 4.612 0.012 5 0 "[ . 1 . 2]" 1
420 1 6 GLU QG 1 7 GLU H . . 4.130 3.352 2.021 4.113 . 0 0 "[ . 1 . 2]" 1
421 1 9 ILE H 1 9 ILE QG . . 3.320 2.296 2.155 2.416 . 0 0 "[ . 1 . 2]" 1
422 1 9 ILE HA 1 9 ILE QG . . 3.540 2.520 2.383 2.947 . 0 0 "[ . 1 . 2]" 1
423 1 9 ILE HA 1 36 LEU QD . . 3.710 3.667 3.509 3.717 0.007 12 0 "[ . 1 . 2]" 1
424 1 9 ILE QG 1 10 ARG H . . 4.520 3.974 3.889 4.040 . 0 0 "[ . 1 . 2]" 1
425 1 10 ARG H 1 10 ARG QB . . 3.080 2.328 2.142 2.637 . 0 0 "[ . 1 . 2]" 1
426 1 10 ARG H 1 10 ARG QG . . 4.780 3.166 1.936 4.030 . 0 0 "[ . 1 . 2]" 1
427 1 10 ARG HA 1 10 ARG QG . . 3.740 2.728 2.168 3.422 . 0 0 "[ . 1 . 2]" 1
428 1 10 ARG HA 1 66 VAL QG . . 4.350 3.494 2.593 4.159 . 0 0 "[ . 1 . 2]" 1
429 1 10 ARG QB 1 10 ARG QD . . 3.500 2.101 1.959 2.383 . 0 0 "[ . 1 . 2]" 1
430 1 10 ARG QB 1 11 GLU H . . 3.590 2.897 2.571 3.545 . 0 0 "[ . 1 . 2]" 1
431 1 10 ARG QB 1 62 TYR QE . . 4.380 3.339 2.351 3.900 . 0 0 "[ . 1 . 2]" 1
432 1 10 ARG QG 1 62 TYR QE . . 4.770 3.546 2.673 4.764 . 0 0 "[ . 1 . 2]" 1
433 1 12 ALA MB 1 36 LEU QD . . 3.550 3.534 3.422 3.563 0.013 1 0 "[ . 1 . 2]" 1
434 1 13 PHE QE 1 24 ILE QG . . 4.560 2.419 1.973 3.305 . 0 0 "[ . 1 . 2]" 1
435 1 14 ARG H 1 14 ARG QG . . 4.260 3.724 2.848 4.059 . 0 0 "[ . 1 . 2]" 1
436 1 14 ARG HA 1 17 ASP QB . . 3.870 3.282 2.455 3.740 . 0 0 "[ . 1 . 2]" 1
437 1 16 PHE QB 1 24 ILE MG . . 3.640 2.730 2.007 3.423 . 0 0 "[ . 1 . 2]" 1
438 1 16 PHE QE 1 31 HIS QB . . 4.500 3.451 2.643 4.494 . 0 0 "[ . 1 . 2]" 1
439 1 16 PHE HZ 1 31 HIS QB . . 4.390 4.274 3.904 4.391 0.001 17 0 "[ . 1 . 2]" 1
440 1 17 ASP H 1 17 ASP QB . . 3.580 2.255 2.098 2.446 . 0 0 "[ . 1 . 2]" 1
441 1 17 ASP QB 1 24 ILE MG . . 3.930 2.623 1.912 3.920 . 0 0 "[ . 1 . 2]" 1
442 1 18 LYS HA 1 18 LYS QD . . 4.660 3.708 2.000 4.309 . 0 0 "[ . 1 . 2]" 1
443 1 21 ASN H 1 21 ASN QB . . 3.650 2.775 2.141 3.440 . 0 0 "[ . 1 . 2]" 1
444 1 23 TYR QB 1 59 GLN QB . . 3.970 2.977 2.287 3.971 0.001 9 0 "[ . 1 . 2]" 1
445 1 23 TYR QD 1 59 GLN QB . . 3.660 3.604 2.999 3.672 0.012 14 0 "[ . 1 . 2]" 1
446 1 23 TYR QD 1 61 ASN QB . . 4.180 3.852 3.566 4.183 0.003 13 0 "[ . 1 . 2]" 1
447 1 23 TYR QE 1 61 ASN QB . . 4.140 2.940 2.236 4.052 . 0 0 "[ . 1 . 2]" 1
448 1 24 ILE H 1 24 ILE QG . . 4.110 1.943 1.911 2.062 . 0 0 "[ . 1 . 2]" 1
449 1 24 ILE QG 1 60 VAL HB . . 3.850 2.849 2.301 3.617 . 0 0 "[ . 1 . 2]" 1
450 1 24 ILE MD 1 28 ASP QB . . 4.110 1.869 1.728 2.164 . 0 0 "[ . 1 . 2]" 1
451 1 24 ILE MD 1 29 LEU QB . . 4.350 2.234 1.969 2.585 . 0 0 "[ . 1 . 2]" 1
452 1 24 ILE MD 1 29 LEU QD . . 3.900 2.288 1.816 3.380 . 0 0 "[ . 1 . 2]" 1
453 1 25 SER QB 1 26 ALA H . . 3.910 2.437 2.208 2.872 . 0 0 "[ . 1 . 2]" 1
454 1 25 SER QB 1 27 ALA H . . 4.500 2.755 2.405 3.526 . 0 0 "[ . 1 . 2]" 1
455 1 26 ALA HA 1 29 LEU QB . . 3.630 2.404 2.122 2.505 . 0 0 "[ . 1 . 2]" 1
456 1 26 ALA HA 1 29 LEU QD . . 4.540 3.017 2.664 3.951 . 0 0 "[ . 1 . 2]" 1
457 1 28 ASP H 1 28 ASP QB . . 3.380 2.162 2.087 2.299 . 0 0 "[ . 1 . 2]" 1
458 1 28 ASP QB 1 29 LEU H . . 3.930 2.872 2.772 2.912 . 0 0 "[ . 1 . 2]" 1
459 1 29 LEU H 1 29 LEU QB . . 3.030 2.202 2.147 2.222 . 0 0 "[ . 1 . 2]" 1
460 1 29 LEU HA 1 29 LEU QD . . 3.370 2.200 1.906 2.863 . 0 0 "[ . 1 . 2]" 1
461 1 29 LEU QB 1 30 ARG H . . 3.610 2.192 2.061 2.313 . 0 0 "[ . 1 . 2]" 1
462 1 29 LEU QB 1 31 HIS H . . 4.800 4.362 4.220 4.450 . 0 0 "[ . 1 . 2]" 1
463 1 29 LEU QB 1 49 ILE MD . . 4.320 3.218 2.240 3.835 . 0 0 "[ . 1 . 2]" 1
464 1 29 LEU QB 1 60 VAL MG2 . . 4.280 2.543 2.002 3.395 . 0 0 "[ . 1 . 2]" 1
465 1 29 LEU QD 1 30 ARG HA . . 4.330 3.907 2.889 4.332 0.002 17 0 "[ . 1 . 2]" 1
466 1 29 LEU QD 1 32 VAL HB . . 3.890 3.887 3.803 3.904 0.014 20 0 "[ . 1 . 2]" 1
467 1 29 LEU QD 1 33 MET QG . . 4.180 2.597 1.851 3.689 . 0 0 "[ . 1 . 2]" 1
468 1 29 LEU QD 1 49 ILE HA . . 4.030 2.823 2.411 3.394 . 0 0 "[ . 1 . 2]" 1
469 1 29 LEU QD 1 49 ILE HG12 . . 3.940 1.966 1.831 2.109 . 0 0 "[ . 1 . 2]" 1
470 1 29 LEU QD 1 52 ALA MB . . 3.920 2.536 2.047 3.187 . 0 0 "[ . 1 . 2]" 1
471 1 29 LEU QD 1 60 VAL HB . . 4.130 2.659 2.262 3.245 . 0 0 "[ . 1 . 2]" 1
472 1 29 LEU QD 1 60 VAL MG1 . . 3.540 2.080 1.747 2.596 . 0 0 "[ . 1 . 2]" 1
473 1 29 LEU QD 1 60 VAL MG2 . . 4.070 1.735 1.624 2.091 . 0 0 "[ . 1 . 2]" 1
474 1 29 LEU QD 1 65 PHE HB2 . . 4.250 3.957 3.263 4.258 0.008 10 0 "[ . 1 . 2]" 1
475 1 29 LEU QD 1 65 PHE QD . . 3.760 2.512 1.929 2.933 . 0 0 "[ . 1 . 2]" 1
476 1 30 ARG H 1 30 ARG QB . . 3.590 2.183 2.039 2.454 . 0 0 "[ . 1 . 2]" 1
477 1 30 ARG HA 1 33 MET QB . . 4.030 2.603 2.358 2.822 . 0 0 "[ . 1 . 2]" 1
478 1 31 HIS QB 1 32 VAL MG2 . . 4.720 2.916 2.753 2.998 . 0 0 "[ . 1 . 2]" 1
479 1 33 MET H 1 33 MET QB . . 3.280 2.233 2.049 2.425 . 0 0 "[ . 1 . 2]" 1
480 1 33 MET HA 1 36 LEU QD . . 4.000 3.646 2.885 4.005 0.005 7 0 "[ . 1 . 2]" 1
481 1 33 MET QB 1 34 THR H . . 3.720 2.313 2.211 2.402 . 0 0 "[ . 1 . 2]" 1
482 1 33 MET QG 1 36 LEU QD . . 4.880 4.435 3.661 4.890 0.010 12 0 "[ . 1 . 2]" 1
483 1 36 LEU HA 1 36 LEU QD . . 3.210 2.461 1.900 2.952 . 0 0 "[ . 1 . 2]" 1
484 1 36 LEU HB2 1 36 LEU QD . . 3.060 2.096 1.925 2.353 . 0 0 "[ . 1 . 2]" 1
485 1 40 LEU H 1 40 LEU QD . . 4.300 3.194 1.926 3.738 . 0 0 "[ . 1 . 2]" 1
486 1 40 LEU HA 1 40 LEU QD . . 3.260 2.391 1.913 3.271 0.011 12 0 "[ . 1 . 2]" 1
487 1 40 LEU QB 1 40 LEU QD . . 2.830 1.888 1.738 2.026 . 0 0 "[ . 1 . 2]" 1
488 1 40 LEU QB 1 44 GLU QB . . 3.440 2.309 1.889 3.115 . 0 0 "[ . 1 . 2]" 1
489 1 40 LEU QD 1 41 THR H . . 4.600 3.166 2.428 3.914 . 0 0 "[ . 1 . 2]" 1
490 1 40 LEU QD 1 44 GLU QB . . 3.400 2.475 1.894 3.163 . 0 0 "[ . 1 . 2]" 1
491 1 40 LEU QD 1 44 GLU QG . . 4.850 2.705 1.974 4.166 . 0 0 "[ . 1 . 2]" 1
492 1 41 THR H 1 44 GLU QB . . 3.620 2.345 1.958 2.922 . 0 0 "[ . 1 . 2]" 1
493 1 41 THR MG 1 44 GLU QB . . 4.390 3.667 3.314 4.227 . 0 0 "[ . 1 . 2]" 1
494 1 42 ASP QB 1 43 GLU H . . 3.970 2.989 2.780 3.585 . 0 0 "[ . 1 . 2]" 1
495 1 42 ASP QB 1 43 GLU HA . . 4.820 4.013 3.823 4.470 . 0 0 "[ . 1 . 2]" 1
496 1 43 GLU H 1 43 GLU QB . . 3.410 2.167 2.068 2.295 . 0 0 "[ . 1 . 2]" 1
497 1 43 GLU QB 1 44 GLU H . . 3.570 2.558 2.317 2.734 . 0 0 "[ . 1 . 2]" 1
498 1 44 GLU H 1 44 GLU QB . . 3.050 2.131 2.047 2.324 . 0 0 "[ . 1 . 2]" 1
499 1 44 GLU QB 1 45 VAL H . . 3.550 2.717 2.555 2.836 . 0 0 "[ . 1 . 2]" 1
500 1 44 GLU QB 1 45 VAL MG2 . . 4.370 3.162 3.052 3.300 . 0 0 "[ . 1 . 2]" 1
501 1 46 ASP H 1 46 ASP QB . . 3.110 2.129 2.045 2.255 . 0 0 "[ . 1 . 2]" 1
502 1 46 ASP QB 1 47 GLU H . . 3.460 2.463 2.013 2.720 . 0 0 "[ . 1 . 2]" 1
503 1 47 GLU H 1 47 GLU QG . . 4.430 3.632 2.760 4.027 . 0 0 "[ . 1 . 2]" 1
504 1 47 GLU H 1 48 MET QB . . 5.250 4.209 4.075 4.372 . 0 0 "[ . 1 . 2]" 1
505 1 48 MET H 1 48 MET QB . . 3.110 2.071 2.040 2.161 . 0 0 "[ . 1 . 2]" 1
506 1 48 MET H 1 48 MET QG . . 3.540 3.214 2.823 3.493 . 0 0 "[ . 1 . 2]" 1
507 1 48 MET HA 1 48 MET QG . . 3.560 2.188 2.000 2.536 . 0 0 "[ . 1 . 2]" 1
508 1 48 MET QB 1 49 ILE HG13 . . 4.710 3.223 3.069 3.384 . 0 0 "[ . 1 . 2]" 1
509 1 50 ARG H 1 50 ARG QG . . 3.980 3.593 2.008 3.962 . 0 0 "[ . 1 . 2]" 1
510 1 51 GLU HA 1 51 GLU QG . . 3.610 2.366 2.023 3.338 . 0 0 "[ . 1 . 2]" 1
511 1 53 ASP H 1 53 ASP QB . . 3.440 2.670 2.159 3.305 . 0 0 "[ . 1 . 2]" 1
512 1 53 ASP QB 1 60 VAL MG2 . . 3.420 2.634 2.016 3.188 . 0 0 "[ . 1 . 2]" 1
513 1 54 ILE H 1 54 ILE QG . . 4.060 2.682 1.940 4.061 0.001 8 0 "[ . 1 . 2]" 1
514 1 59 GLN H 1 59 GLN QB . . 3.600 2.635 2.251 3.174 . 0 0 "[ . 1 . 2]" 1
515 1 59 GLN H 1 59 GLN QG . . 4.450 3.227 2.070 3.974 . 0 0 "[ . 1 . 2]" 1
516 1 62 TYR QD 1 66 VAL QG . . 4.080 2.908 2.765 2.995 . 0 0 "[ . 1 . 2]" 1
517 1 62 TYR QE 1 66 VAL QG . . 3.910 2.477 2.311 2.603 . 0 0 "[ . 1 . 2]" 1
518 1 63 GLU HA 1 66 VAL QG . . 3.660 2.833 1.853 3.361 . 0 0 "[ . 1 . 2]" 1
519 1 64 ASP H 1 64 ASP QB . . 3.540 2.231 2.051 2.569 . 0 0 "[ . 1 . 2]" 1
520 1 64 ASP QB 1 65 PHE H . . 3.290 2.376 2.151 2.803 . 0 0 "[ . 1 . 2]" 1
521 1 65 PHE QD 1 66 VAL QG . . 4.350 3.675 3.251 4.014 . 0 0 "[ . 1 . 2]" 1
522 1 66 VAL H 1 66 VAL QG . . 3.330 2.141 1.812 2.362 . 0 0 "[ . 1 . 2]" 1
523 1 66 VAL HA 1 66 VAL QG . . 3.040 2.133 2.063 2.326 . 0 0 "[ . 1 . 2]" 1
524 1 66 VAL QG 1 67 GLN H . . 3.950 3.184 2.006 3.446 . 0 0 "[ . 1 . 2]" 1
525 1 66 VAL QG 1 67 GLN HA . . 4.300 3.518 3.129 3.672 . 0 0 "[ . 1 . 2]" 1
526 1 67 GLN H 1 67 GLN QG . . 4.040 3.713 3.298 3.979 . 0 0 "[ . 1 . 2]" 1
527 1 68 MET H 1 68 MET QG . . 4.510 3.450 1.973 4.020 . 0 0 "[ . 1 . 2]" 1
528 1 69 MET H 1 69 MET QB . . 3.350 2.161 2.041 2.406 . 0 0 "[ . 1 . 2]" 1
529 1 69 MET H 1 69 MET QG . . 4.500 3.465 2.245 4.074 . 0 0 "[ . 1 . 2]" 1
530 1 69 MET QB 1 70 THR H . . 4.250 2.717 2.354 2.982 . 0 0 "[ . 1 . 2]" 1
531 1 28 ASP HA 1 31 HIS HD2 . . 5.000 3.920 2.318 4.903 . 0 0 "[ . 1 . 2]" 1
532 1 23 TYR QE 1 61 ASN HB3 . . 5.500 3.588 2.250 4.759 . 0 0 "[ . 1 . 2]" 1
533 1 29 LEU MD1 1 48 MET ME . . 5.000 4.858 4.199 5.003 0.003 19 0 "[ . 1 . 2]" 1
534 1 33 MET ME 1 45 VAL HA . . 5.300 3.953 2.339 5.123 . 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 23
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 668.777
_Distance_constraint_stats_list.Viol_max 0.319
_Distance_constraint_stats_list.Viol_rms 0.1150
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0727
_Distance_constraint_stats_list.Viol_average_violations_only 0.2090
_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 GLU 6.202 0.319 10 0 "[ . 1 . 2]"
1 8 GLU 2.824 0.298 18 0 "[ . 1 . 2]"
1 9 ILE 0.030 0.030 18 0 "[ . 1 . 2]"
1 10 ARG 4.494 0.305 8 0 "[ . 1 . 2]"
1 11 GLU 6.202 0.319 10 0 "[ . 1 . 2]"
1 12 ALA 2.824 0.298 18 0 "[ . 1 . 2]"
1 13 PHE 0.030 0.030 18 0 "[ . 1 . 2]"
1 14 ARG 4.494 0.305 8 0 "[ . 1 . 2]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ASP 0.254 0.148 17 0 "[ . 1 . 2]"
1 43 GLU 4.577 0.298 14 0 "[ . 1 . 2]"
1 44 GLU 0.351 0.139 15 0 "[ . 1 . 2]"
1 45 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ASP 4.315 0.300 6 0 "[ . 1 . 2]"
1 47 GLU 9.475 0.301 16 0 "[ . 1 . 2]"
1 48 MET 1.006 0.249 11 0 "[ . 1 . 2]"
1 49 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ARG 4.061 0.300 6 0 "[ . 1 . 2]"
1 51 GLU 4.898 0.301 16 0 "[ . 1 . 2]"
1 52 ALA 0.655 0.249 11 0 "[ . 1 . 2]"
1 62 TYR 0.494 0.301 3 0 "[ . 1 . 2]"
1 63 GLU 1.228 0.314 15 0 "[ . 1 . 2]"
1 64 ASP 0.552 0.302 11 0 "[ . 1 . 2]"
1 65 PHE 1.001 0.300 4 0 "[ . 1 . 2]"
1 66 VAL 1.461 0.301 8 0 "[ . 1 . 2]"
1 67 GLN 2.079 0.314 15 0 "[ . 1 . 2]"
1 68 MET 0.552 0.302 11 0 "[ . 1 . 2]"
1 69 MET 1.001 0.300 4 0 "[ . 1 . 2]"
1 70 THR 0.968 0.301 8 0 "[ . 1 . 2]"
1 71 ALA 0.851 0.283 7 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 GLU O 1 11 GLU H . . 2.500 2.810 2.801 2.819 0.319 10 0 "[ . 1 . 2]" 2
2 1 8 GLU O 1 12 ALA H . . 2.500 2.608 2.129 2.798 0.298 18 0 "[ . 1 . 2]" 2
3 1 9 ILE O 1 13 PHE H . . 2.500 2.159 1.941 2.530 0.030 18 0 "[ . 1 . 2]" 2
4 1 10 ARG O 1 14 ARG H . . 2.500 2.725 2.598 2.805 0.305 8 0 "[ . 1 . 2]" 2
5 1 11 GLU O 1 15 VAL H . . 2.500 2.079 1.862 2.281 . 0 0 "[ . 1 . 2]" 2
6 1 26 ALA O 1 30 ARG H . . 2.500 1.803 1.795 1.820 . 0 0 "[ . 1 . 2]" 2
7 1 27 ALA O 1 31 HIS H . . 2.500 2.099 1.860 2.322 . 0 0 "[ . 1 . 2]" 2
8 1 29 LEU O 1 33 MET H . . 2.500 1.922 1.821 2.170 . 0 0 "[ . 1 . 2]" 2
9 1 30 ARG O 1 34 THR H . . 2.500 1.955 1.853 2.040 . 0 0 "[ . 1 . 2]" 2
10 1 31 HIS O 1 35 ASN H . . 2.500 2.035 1.947 2.155 . 0 0 "[ . 1 . 2]" 2
11 1 42 ASP O 1 46 ASP H . . 2.500 2.384 2.107 2.648 0.148 17 0 "[ . 1 . 2]" 2
12 1 43 GLU O 1 47 GLU H . . 2.500 2.729 2.600 2.798 0.298 14 0 "[ . 1 . 2]" 2
13 1 44 GLU O 1 48 MET H . . 2.500 2.424 2.263 2.639 0.139 15 0 "[ . 1 . 2]" 2
14 1 45 VAL O 1 49 ILE H . . 2.500 2.146 1.960 2.375 . 0 0 "[ . 1 . 2]" 2
15 1 46 ASP O 1 50 ARG H . . 2.500 2.691 2.255 2.800 0.300 6 0 "[ . 1 . 2]" 2
16 1 47 GLU O 1 51 GLU H . . 2.500 2.745 2.544 2.801 0.301 16 0 "[ . 1 . 2]" 2
17 1 48 MET O 1 52 ALA H . . 2.500 2.396 2.125 2.749 0.249 11 0 "[ . 1 . 2]" 2
18 1 62 TYR O 1 66 VAL H . . 2.500 2.319 1.991 2.801 0.301 3 0 "[ . 1 . 2]" 2
19 1 63 GLU O 1 67 GLN H . . 2.500 2.147 1.916 2.814 0.314 15 0 "[ . 1 . 2]" 2
20 1 64 ASP O 1 68 MET H . . 2.500 2.295 1.963 2.802 0.302 11 0 "[ . 1 . 2]" 2
21 1 65 PHE O 1 69 MET H . . 2.500 2.344 1.806 2.800 0.300 4 0 "[ . 1 . 2]" 2
22 1 66 VAL O 1 70 THR H . . 2.500 2.370 1.856 2.801 0.301 8 0 "[ . 1 . 2]" 2
23 1 67 GLN O 1 71 ALA H . . 2.500 2.331 1.835 2.783 0.283 7 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 11:57:36 AM GMT (wattos1)