NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
525690 |
2l8x   |
17430 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l8x
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 495
_Distance_constraint_stats_list.Viol_count 1652
_Distance_constraint_stats_list.Viol_total 3431.632
_Distance_constraint_stats_list.Viol_max 1.542
_Distance_constraint_stats_list.Viol_rms 0.0814
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0173
_Distance_constraint_stats_list.Viol_average_violations_only 0.1039
_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 1 ARG 0.544 0.281 11 0 "[ . 1 . 2]"
1 2 TRP 4.030 0.332 2 0 "[ . 1 . 2]"
1 3 CYS 2.003 0.169 18 0 "[ . 1 . 2]"
1 4 VAL 2.564 0.136 16 0 "[ . 1 . 2]"
1 5 TYR 6.242 0.391 5 0 "[ . 1 . 2]"
1 6 ALA 9.688 0.391 5 0 "[ . 1 . 2]"
1 7 TYR 3.337 0.645 6 4 "[ * .+- 1 . * 2]"
1 8 VAL 0.495 0.067 7 0 "[ . 1 . 2]"
1 9 ARG 8.110 0.726 4 5 "[ *+.*- 1 . * 2]"
1 10 ILE 2.448 0.140 15 0 "[ . 1 . 2]"
1 11 ARG 4.113 0.218 20 0 "[ . 1 . 2]"
1 12 GLY 1.910 0.218 20 0 "[ . 1 . 2]"
1 13 VAL 1.415 0.079 15 0 "[ . 1 . 2]"
1 14 LEU 6.163 0.726 4 5 "[ *+.*- 1 . * 2]"
1 15 VAL 2.508 0.107 5 0 "[ . 1 . 2]"
1 16 ARG 3.416 0.107 5 0 "[ . 1 . 2]"
1 17 TYR 1.497 0.081 10 0 "[ . 1 . 2]"
1 18 ARG 8.757 0.426 16 0 "[ . 1 . 2]"
1 19 ARG 1.482 0.222 20 0 "[ . 1 . 2]"
1 20 CYS 1.014 0.136 16 0 "[ . 1 . 2]"
1 21 TRP 1.287 0.474 13 0 "[ . 1 . 2]"
2 1 ARG 6.025 0.699 4 4 "[ +. *- *. 2]"
2 2 TRP 6.199 0.640 16 3 "[ . * -.+ 2]"
2 3 CYS 3.852 0.142 19 0 "[ . 1 . 2]"
2 4 VAL 1.718 0.132 5 0 "[ . 1 . 2]"
2 5 TYR 5.522 0.192 7 0 "[ . 1 . 2]"
2 6 ALA 5.880 0.192 7 0 "[ . 1 . 2]"
2 7 TYR 2.725 0.140 15 0 "[ . 1 . 2]"
2 8 VAL 6.014 0.153 6 0 "[ . 1 . 2]"
2 9 ARG 11.706 0.170 3 0 "[ . 1 . 2]"
2 10 ILE 41.760 1.542 2 20 [*+****-*************]
2 11 ARG 8.745 0.323 2 0 "[ . 1 . 2]"
2 12 GLY 31.062 1.542 2 20 [*+****************-*]
2 13 VAL 16.948 0.695 13 13 "[* **-*** *+*.** *]"
2 14 LEU 17.713 0.278 14 0 "[ . 1 . 2]"
2 15 VAL 6.130 0.278 14 0 "[ . 1 . 2]"
2 16 ARG 5.723 0.415 19 0 "[ . 1 . 2]"
2 17 TYR 4.400 0.204 19 0 "[ . 1 . 2]"
2 18 ARG 4.368 0.296 10 0 "[ . 1 . 2]"
2 19 ARG 18.180 0.646 11 2 "[ -. 1+ . 2]"
2 20 CYS 5.622 0.342 11 0 "[ . 1 . 2]"
2 21 TRP 1.498 0.640 16 1 "[ . 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 18 ARG HE 1 18 ARG HG3 . . 4.080 2.864 2.136 4.076 . 0 0 "[ . 1 . 2]" 1
2 1 18 ARG HE 1 18 ARG HG2 . . 4.130 2.951 2.071 4.036 . 0 0 "[ . 1 . 2]" 1
3 1 18 ARG HB3 1 18 ARG HE . . 4.610 3.764 2.646 4.619 0.009 10 0 "[ . 1 . 2]" 1
4 1 18 ARG HB2 1 18 ARG HE . . 4.270 3.759 2.408 4.610 0.340 6 0 "[ . 1 . 2]" 1
5 2 9 ARG QB 2 9 ARG HE . . 4.030 3.190 2.864 3.335 . 0 0 "[ . 1 . 2]" 1
6 2 1 ARG HB2 2 1 ARG HE . . 3.860 2.931 2.122 4.559 0.699 4 2 "[ +. 1- . 2]" 1
7 1 11 ARG HB3 1 11 ARG HE . . 4.700 4.369 3.642 4.542 . 0 0 "[ . 1 . 2]" 1
8 1 11 ARG HB2 1 11 ARG HE . . 4.580 4.428 4.226 4.741 0.161 16 0 "[ . 1 . 2]" 1
9 2 11 ARG HB2 2 11 ARG HE . . 4.430 3.868 3.240 4.437 0.007 4 0 "[ . 1 . 2]" 1
10 2 11 ARG HB3 2 11 ARG HE . . 4.460 2.883 1.952 4.143 . 0 0 "[ . 1 . 2]" 1
11 2 11 ARG HE 2 11 ARG QG . . 3.710 2.451 2.037 3.361 . 0 0 "[ . 1 . 2]" 1
12 2 18 ARG HE 2 18 ARG QG . . 3.510 2.501 2.066 3.127 . 0 0 "[ . 1 . 2]" 1
13 2 18 ARG QB 2 18 ARG HE . . 4.250 3.493 1.920 4.248 . 0 0 "[ . 1 . 2]" 1
14 1 9 ARG QB 1 9 ARG HE . . 4.150 3.436 3.227 3.924 . 0 0 "[ . 1 . 2]" 1
15 2 19 ARG HE 2 19 ARG HG2 . . 3.680 3.243 2.108 3.955 0.275 2 0 "[ . 1 . 2]" 1
16 2 19 ARG HE 2 19 ARG HG3 . . 3.920 3.126 2.108 3.758 . 0 0 "[ . 1 . 2]" 1
17 2 19 ARG HB3 2 19 ARG HE . . 4.940 3.667 3.407 4.383 . 0 0 "[ . 1 . 2]" 1
18 2 19 ARG HB2 2 19 ARG HE . . 4.310 3.651 1.973 4.956 0.646 11 2 "[ -. 1+ . 2]" 1
19 1 19 ARG HE 1 19 ARG HG3 . . 3.850 2.856 2.087 3.819 . 0 0 "[ . 1 . 2]" 1
20 1 19 ARG HE 1 19 ARG HG2 . . 3.970 3.454 2.540 3.965 . 0 0 "[ . 1 . 2]" 1
21 2 17 TYR HA 2 18 ARG H . . 2.800 2.243 2.219 2.282 . 0 0 "[ . 1 . 2]" 1
22 2 17 TYR HB3 2 18 ARG H . . 4.180 4.109 3.775 4.229 0.049 6 0 "[ . 1 . 2]" 1
23 2 17 TYR HB2 2 18 ARG H . . 4.200 4.301 4.224 4.388 0.188 18 0 "[ . 1 . 2]" 1
24 2 18 ARG H 2 18 ARG QG . . 3.790 2.713 2.015 4.086 0.296 10 0 "[ . 1 . 2]" 1
25 2 18 ARG H 2 18 ARG QB . . 3.560 3.084 2.680 3.302 . 0 0 "[ . 1 . 2]" 1
26 2 18 ARG H 2 18 ARG QD . . 4.140 3.690 2.580 4.155 0.015 5 0 "[ . 1 . 2]" 1
27 1 6 ALA MB 1 18 ARG H . . 4.310 4.420 4.391 4.468 0.158 5 0 "[ . 1 . 2]" 1
28 1 17 TYR HA 1 18 ARG H . . 2.740 2.387 2.350 2.422 . 0 0 "[ . 1 . 2]" 1
29 1 17 TYR HB3 1 18 ARG H . . 4.460 3.502 3.424 3.581 . 0 0 "[ . 1 . 2]" 1
30 1 17 TYR HB2 1 18 ARG H . . 4.270 4.213 4.164 4.265 . 0 0 "[ . 1 . 2]" 1
31 1 17 TYR H 1 18 ARG H . . 4.680 4.592 4.544 4.615 . 0 0 "[ . 1 . 2]" 1
32 1 17 TYR QE 1 18 ARG H . . 4.580 4.116 3.955 4.287 . 0 0 "[ . 1 . 2]" 1
33 1 18 ARG H 1 18 ARG HG3 . . 3.990 2.895 2.056 4.416 0.426 16 0 "[ . 1 . 2]" 1
34 1 18 ARG H 1 18 ARG HG2 . . 4.340 2.954 2.339 4.751 0.411 19 0 "[ . 1 . 2]" 1
35 1 18 ARG H 1 18 ARG HB3 . . 3.850 3.664 3.096 3.963 0.113 14 0 "[ . 1 . 2]" 1
36 1 17 TYR QD 1 18 ARG H . . 3.520 2.917 2.527 3.300 . 0 0 "[ . 1 . 2]" 1
37 1 18 ARG H 1 18 ARG HB2 . . 3.610 3.582 2.762 3.960 0.350 9 0 "[ . 1 . 2]" 1
38 1 18 ARG H 1 18 ARG QD . . 4.330 4.291 4.066 4.385 0.055 19 0 "[ . 1 . 2]" 1
39 1 4 VAL QG 2 3 CYS H . . 4.320 2.323 2.015 2.660 . 0 0 "[ . 1 . 2]" 1
40 2 2 TRP HB3 2 3 CYS H . . 4.190 3.850 2.844 4.223 0.033 11 0 "[ . 1 . 2]" 1
41 2 2 TRP HB2 2 3 CYS H . . 5.200 4.587 4.127 4.687 . 0 0 "[ . 1 . 2]" 1
42 2 2 TRP HA 2 3 CYS H . . 3.150 2.282 2.225 2.382 . 0 0 "[ . 1 . 2]" 1
43 1 4 VAL HA 2 3 CYS H . . 3.610 2.589 2.298 2.982 . 0 0 "[ . 1 . 2]" 1
44 1 3 CYS H 2 3 CYS H . . 4.540 4.296 4.165 4.425 . 0 0 "[ . 1 . 2]" 1
45 2 2 TRP H 2 3 CYS H . . 4.390 3.947 3.751 4.454 0.064 17 0 "[ . 1 . 2]" 1
46 2 2 TRP HE3 2 3 CYS H . . 4.320 3.809 2.469 4.328 0.008 20 0 "[ . 1 . 2]" 1
47 2 3 CYS H 2 3 CYS HB2 . . 3.810 2.275 2.181 2.776 . 0 0 "[ . 1 . 2]" 1
48 2 3 CYS H 2 3 CYS HB3 . . 3.990 3.481 3.437 3.701 . 0 0 "[ . 1 . 2]" 1
49 1 4 VAL H 1 4 VAL QG . . 3.440 2.302 1.978 2.361 . 0 0 "[ . 1 . 2]" 1
50 1 4 VAL H 1 4 VAL HB . . 4.100 3.923 3.726 3.951 . 0 0 "[ . 1 . 2]" 1
51 1 4 VAL H 2 2 TRP HZ3 . . 4.720 4.483 4.154 4.726 0.006 16 0 "[ . 1 . 2]" 1
52 1 4 VAL H 1 20 CYS HA . . 4.050 3.293 2.697 3.549 . 0 0 "[ . 1 . 2]" 1
53 1 4 VAL H 1 18 ARG HA . . 5.670 4.818 4.416 5.581 . 0 0 "[ . 1 . 2]" 1
54 1 3 CYS HA 1 4 VAL H . . 3.210 2.588 2.447 2.768 . 0 0 "[ . 1 . 2]" 1
55 1 3 CYS HB2 1 4 VAL H . . 3.960 3.735 3.231 4.025 0.065 7 0 "[ . 1 . 2]" 1
56 1 3 CYS HB3 1 4 VAL H . . 4.350 2.343 1.948 2.684 . 0 0 "[ . 1 . 2]" 1
57 2 12 GLY H 2 13 VAL MG2 . . 4.740 2.271 2.118 2.402 . 0 0 "[ . 1 . 2]" 1
58 2 11 ARG HB2 2 12 GLY H . . 3.620 1.938 1.927 1.962 . 0 0 "[ . 1 . 2]" 1
59 2 11 ARG HB3 2 12 GLY H . . 3.830 2.496 2.312 2.587 . 0 0 "[ . 1 . 2]" 1
60 2 11 ARG QG 2 12 GLY H . . 4.620 3.817 3.786 3.843 . 0 0 "[ . 1 . 2]" 1
61 2 11 ARG QD 2 12 GLY H . . 4.880 4.569 4.279 4.850 . 0 0 "[ . 1 . 2]" 1
62 1 3 CYS H 1 4 VAL QG . . 4.570 3.798 3.446 4.100 . 0 0 "[ . 1 . 2]" 1
63 1 2 TRP HB3 1 3 CYS H . . 4.610 3.511 3.064 4.616 0.006 18 0 "[ . 1 . 2]" 1
64 1 2 TRP HB2 1 3 CYS H . . 4.040 3.875 3.121 4.172 0.132 18 0 "[ . 1 . 2]" 1
65 1 3 CYS H 2 2 TRP HA . . 3.410 2.790 2.584 2.921 . 0 0 "[ . 1 . 2]" 1
66 1 2 TRP HA 1 3 CYS H . . 2.980 2.239 2.207 2.317 . 0 0 "[ . 1 . 2]" 1
67 1 2 TRP HE3 1 3 CYS H . . 4.440 4.099 3.724 4.405 . 0 0 "[ . 1 . 2]" 1
68 1 3 CYS H 1 3 CYS HB2 . . 4.140 2.585 2.305 2.854 . 0 0 "[ . 1 . 2]" 1
69 1 3 CYS H 1 3 CYS HB3 . . 3.870 3.642 3.486 3.862 . 0 0 "[ . 1 . 2]" 1
70 1 3 CYS H 2 2 TRP HZ2 . . 4.530 4.605 4.568 4.699 0.169 18 0 "[ . 1 . 2]" 1
71 1 11 ARG HA 1 12 GLY H . . 3.600 3.617 3.570 3.630 0.030 12 0 "[ . 1 . 2]" 1
72 1 11 ARG QG 1 12 GLY H . . 4.930 3.939 3.783 4.504 . 0 0 "[ . 1 . 2]" 1
73 1 11 ARG HB3 1 12 GLY H . . 3.860 2.485 2.030 3.287 . 0 0 "[ . 1 . 2]" 1
74 1 11 ARG HB2 1 12 GLY H . . 3.600 2.104 1.864 2.817 . 0 0 "[ . 1 . 2]" 1
75 2 4 VAL H 2 4 VAL HB . . 3.970 3.912 3.788 3.947 . 0 0 "[ . 1 . 2]" 1
76 2 4 VAL H 2 4 VAL QG . . 3.500 2.293 2.168 2.368 . 0 0 "[ . 1 . 2]" 1
77 2 3 CYS HA 2 4 VAL H . . 3.210 2.409 2.384 2.482 . 0 0 "[ . 1 . 2]" 1
78 2 4 VAL H 2 20 CYS HA . . 3.900 3.555 3.149 3.907 0.007 5 0 "[ . 1 . 2]" 1
79 2 3 CYS HB2 2 4 VAL H . . 4.110 4.095 3.965 4.144 0.034 19 0 "[ . 1 . 2]" 1
80 2 3 CYS HB3 2 4 VAL H . . 3.790 2.793 2.595 2.868 . 0 0 "[ . 1 . 2]" 1
81 2 3 CYS HA 2 20 CYS H . . 4.370 4.458 4.282 4.512 0.142 19 0 "[ . 1 . 2]" 1
82 2 20 CYS H 2 20 CYS HB3 . . 4.100 3.911 3.871 3.978 . 0 0 "[ . 1 . 2]" 1
83 2 19 ARG HA 2 20 CYS H . . 2.920 2.481 2.379 2.978 0.058 20 0 "[ . 1 . 2]" 1
84 2 20 CYS H 2 20 CYS HB2 . . 3.680 2.944 2.841 3.178 . 0 0 "[ . 1 . 2]" 1
85 2 19 ARG HG2 2 20 CYS H . . 3.810 2.908 2.396 3.674 . 0 0 "[ . 1 . 2]" 1
86 2 19 ARG HG3 2 20 CYS H . . 3.600 3.110 1.933 3.942 0.342 11 0 "[ . 1 . 2]" 1
87 2 19 ARG HB3 2 20 CYS H . . 4.420 3.474 2.283 3.813 . 0 0 "[ . 1 . 2]" 1
88 2 19 ARG HB2 2 20 CYS H . . 4.110 4.037 3.490 4.161 0.051 11 0 "[ . 1 . 2]" 1
89 2 19 ARG HD3 2 20 CYS H . . 4.470 2.053 1.922 3.626 . 0 0 "[ . 1 . 2]" 1
90 2 19 ARG HD2 2 20 CYS H . . 3.930 2.841 2.066 3.607 . 0 0 "[ . 1 . 2]" 1
91 1 20 CYS H 1 20 CYS HB3 . . 4.010 3.847 3.717 3.915 . 0 0 "[ . 1 . 2]" 1
92 1 19 ARG HA 1 20 CYS H . . 2.850 2.420 2.353 2.465 . 0 0 "[ . 1 . 2]" 1
93 1 20 CYS H 1 20 CYS HB2 . . 3.590 2.851 2.747 2.923 . 0 0 "[ . 1 . 2]" 1
94 1 19 ARG HD3 1 20 CYS H . . 6.000 2.319 1.943 4.952 . 0 0 "[ . 1 . 2]" 1
95 1 19 ARG HD2 1 20 CYS H . . 4.130 2.845 2.242 4.206 0.076 16 0 "[ . 1 . 2]" 1
96 1 19 ARG HG3 1 20 CYS H . . 3.900 3.726 1.931 3.977 0.077 15 0 "[ . 1 . 2]" 1
97 1 19 ARG HG2 1 20 CYS H . . 3.640 2.633 2.520 3.247 . 0 0 "[ . 1 . 2]" 1
98 1 19 ARG HB3 1 20 CYS H . . 4.320 3.520 3.370 3.951 . 0 0 "[ . 1 . 2]" 1
99 1 19 ARG HB2 1 20 CYS H . . 4.350 4.151 4.093 4.187 . 0 0 "[ . 1 . 2]" 1
100 1 11 ARG HA 1 13 VAL H . . 5.050 5.050 4.858 5.120 0.070 17 0 "[ . 1 . 2]" 1
101 1 13 VAL H 1 13 VAL MG1 . . 3.950 3.836 3.746 3.869 . 0 0 "[ . 1 . 2]" 1
102 1 13 VAL H 1 13 VAL MG2 . . 3.340 2.725 2.349 2.911 . 0 0 "[ . 1 . 2]" 1
103 1 13 VAL H 1 13 VAL HB . . 3.180 2.607 2.443 2.680 . 0 0 "[ . 1 . 2]" 1
104 1 12 GLY H 1 13 VAL H . . 3.670 1.879 1.806 1.894 . 0 0 "[ . 1 . 2]" 1
105 1 10 ILE H 1 13 VAL H . . 3.820 2.982 2.829 3.637 . 0 0 "[ . 1 . 2]" 1
106 1 9 ARG QG 1 13 VAL H . . 4.670 4.122 3.719 4.682 0.012 10 0 "[ . 1 . 2]" 1
107 1 11 ARG HB3 1 13 VAL H . . 4.770 4.234 3.482 4.639 . 0 0 "[ . 1 . 2]" 1
108 1 11 ARG HB2 1 13 VAL H . . 4.770 3.378 3.125 3.512 . 0 0 "[ . 1 . 2]" 1
109 2 9 ARG HA 2 13 VAL H . . 4.480 4.586 4.552 4.632 0.152 18 0 "[ . 1 . 2]" 1
110 2 13 VAL H 2 13 VAL HB . . 3.090 2.979 2.924 3.040 . 0 0 "[ . 1 . 2]" 1
111 2 13 VAL H 2 13 VAL MG1 . . 3.780 3.926 3.892 3.960 0.180 3 0 "[ . 1 . 2]" 1
112 2 13 VAL H 2 13 VAL MG2 . . 3.190 2.382 2.257 2.485 . 0 0 "[ . 1 . 2]" 1
113 2 12 GLY H 2 13 VAL H . . 3.450 1.967 1.877 2.280 . 0 0 "[ . 1 . 2]" 1
114 2 10 ILE H 2 13 VAL H . . 3.740 2.941 2.850 3.101 . 0 0 "[ . 1 . 2]" 1
115 2 10 ILE HB 2 13 VAL H . . 4.200 4.718 4.316 4.895 0.695 13 13 "[* **-*** *+*.** *]" 1
116 2 11 ARG HB2 2 13 VAL H . . 4.720 3.350 3.232 3.564 . 0 0 "[ . 1 . 2]" 1
117 2 11 ARG HB3 2 13 VAL H . . 4.560 4.408 4.285 4.540 . 0 0 "[ . 1 . 2]" 1
118 1 4 VAL QG 1 19 ARG H . . 3.650 2.649 2.012 3.651 0.001 20 0 "[ . 1 . 2]" 1
119 1 5 TYR HA 1 19 ARG H . . 4.180 3.831 3.050 4.189 0.009 16 0 "[ . 1 . 2]" 1
120 1 18 ARG HA 1 19 ARG H . . 2.910 2.527 2.299 2.672 . 0 0 "[ . 1 . 2]" 1
121 1 4 VAL H 1 19 ARG H . . 3.810 3.180 2.808 3.844 0.034 15 0 "[ . 1 . 2]" 1
122 1 19 ARG H 1 19 ARG HB3 . . 3.660 3.311 2.756 3.406 . 0 0 "[ . 1 . 2]" 1
123 1 19 ARG H 1 19 ARG HB2 . . 3.680 3.271 2.431 3.498 . 0 0 "[ . 1 . 2]" 1
124 2 4 VAL QG 2 19 ARG H . . 3.560 2.447 1.819 2.962 . 0 0 "[ . 1 . 2]" 1
125 2 18 ARG HA 2 19 ARG H . . 2.900 2.252 2.225 2.473 . 0 0 "[ . 1 . 2]" 1
126 2 4 VAL H 2 19 ARG H . . 3.740 2.892 2.621 3.192 . 0 0 "[ . 1 . 2]" 1
127 2 19 ARG H 2 19 ARG HB3 . . 3.900 3.216 2.600 3.407 . 0 0 "[ . 1 . 2]" 1
128 2 19 ARG H 2 19 ARG HB2 . . 3.660 3.322 2.684 3.485 . 0 0 "[ . 1 . 2]" 1
129 2 5 TYR QD 2 19 ARG H . . 4.420 4.104 3.603 4.521 0.101 15 0 "[ . 1 . 2]" 1
130 2 18 ARG QB 2 19 ARG H . . 3.830 3.578 3.180 3.954 0.124 15 0 "[ . 1 . 2]" 1
131 1 10 ILE H 1 14 LEU HA . . 4.100 4.055 3.893 4.126 0.026 12 0 "[ . 1 . 2]" 1
132 1 10 ILE H 1 13 VAL HB . . 4.430 3.711 3.449 4.197 . 0 0 "[ . 1 . 2]" 1
133 1 9 ARG HA 1 10 ILE H . . 2.980 2.229 2.225 2.248 . 0 0 "[ . 1 . 2]" 1
134 1 9 ARG QG 1 10 ILE H . . 4.100 3.011 2.661 3.173 . 0 0 "[ . 1 . 2]" 1
135 1 8 VAL QG 1 10 ILE H . . 4.780 3.965 3.605 4.633 . 0 0 "[ . 1 . 2]" 1
136 1 10 ILE H 1 10 ILE HG12 . . 4.290 3.553 3.317 3.682 . 0 0 "[ . 1 . 2]" 1
137 1 10 ILE H 1 10 ILE HG13 . . 4.730 2.654 2.595 2.730 . 0 0 "[ . 1 . 2]" 1
138 1 10 ILE H 1 10 ILE MD . . 4.300 4.164 4.104 4.236 . 0 0 "[ . 1 . 2]" 1
139 1 10 ILE H 1 10 ILE MG . . 4.190 3.993 3.962 4.010 . 0 0 "[ . 1 . 2]" 1
140 1 10 ILE H 1 10 ILE HB . . 4.030 3.091 3.018 3.138 . 0 0 "[ . 1 . 2]" 1
141 1 9 ARG QB 1 10 ILE H . . 4.120 3.896 3.802 3.948 . 0 0 "[ . 1 . 2]" 1
142 1 7 TYR H 1 7 TYR HB3 . . 3.880 2.618 2.426 2.704 . 0 0 "[ . 1 . 2]" 1
143 1 7 TYR H 1 7 TYR HB2 . . 3.910 3.186 3.034 3.388 . 0 0 "[ . 1 . 2]" 1
144 1 7 TYR H 2 6 ALA MB . . 5.010 2.187 2.059 2.331 . 0 0 "[ . 1 . 2]" 1
145 1 6 ALA MB 1 7 TYR H . . 3.730 2.959 2.879 3.088 . 0 0 "[ . 1 . 2]" 1
146 1 7 TYR H 2 6 ALA HA . . 3.740 2.049 1.933 2.248 . 0 0 "[ . 1 . 2]" 1
147 1 6 ALA HA 1 7 TYR H . . 3.060 2.293 2.244 2.328 . 0 0 "[ . 1 . 2]" 1
148 1 7 TYR H 1 16 ARG HA . . 4.610 4.626 4.460 4.682 0.072 20 0 "[ . 1 . 2]" 1
149 1 7 TYR H 1 7 TYR QD . . 4.630 4.169 4.125 4.217 . 0 0 "[ . 1 . 2]" 1
150 1 7 TYR H 1 8 VAL QG . . 4.390 3.386 3.203 3.666 . 0 0 "[ . 1 . 2]" 1
151 1 11 ARG H 1 12 GLY H . . 4.030 4.074 3.361 4.248 0.218 20 0 "[ . 1 . 2]" 1
152 1 11 ARG H 1 11 ARG QG . . 3.710 3.150 2.923 3.327 . 0 0 "[ . 1 . 2]" 1
153 1 10 ILE MD 1 11 ARG H . . 4.850 4.843 4.541 4.882 0.032 18 0 "[ . 1 . 2]" 1
154 1 10 ILE MG 1 11 ARG H . . 3.900 2.038 1.890 2.158 . 0 0 "[ . 1 . 2]" 1
155 1 10 ILE HB 1 11 ARG H . . 4.100 3.545 3.149 3.650 . 0 0 "[ . 1 . 2]" 1
156 1 11 ARG H 1 11 ARG HB3 . . 4.120 4.076 3.997 4.133 0.013 10 0 "[ . 1 . 2]" 1
157 1 11 ARG H 1 11 ARG QD . . 4.880 2.829 1.929 3.414 . 0 0 "[ . 1 . 2]" 1
158 2 10 ILE HA 2 11 ARG H . . 2.960 2.401 2.245 2.467 . 0 0 "[ . 1 . 2]" 1
159 2 11 ARG H 2 12 GLY H . . 3.960 4.146 4.096 4.214 0.254 2 0 "[ . 1 . 2]" 1
160 2 10 ILE H 2 11 ARG H . . 4.760 4.379 4.322 4.424 . 0 0 "[ . 1 . 2]" 1
161 2 10 ILE MD 2 11 ARG H . . 4.870 3.843 3.351 4.928 0.058 11 0 "[ . 1 . 2]" 1
162 2 10 ILE MG 2 11 ARG H . . 4.160 1.990 1.841 2.457 . 0 0 "[ . 1 . 2]" 1
163 2 10 ILE HB 2 11 ARG H . . 3.920 3.960 3.649 4.049 0.129 14 0 "[ . 1 . 2]" 1
164 2 11 ARG H 2 11 ARG QG . . 3.920 2.668 2.538 2.935 . 0 0 "[ . 1 . 2]" 1
165 2 11 ARG H 2 11 ARG QD . . 4.420 3.480 2.937 3.709 . 0 0 "[ . 1 . 2]" 1
166 2 2 TRP H 2 2 TRP HB3 . . 3.710 3.595 3.505 3.672 . 0 0 "[ . 1 . 2]" 1
167 2 2 TRP H 2 2 TRP HB2 . . 4.000 2.561 2.371 2.737 . 0 0 "[ . 1 . 2]" 1
168 2 2 TRP H 2 2 TRP HD1 . . 4.130 4.050 3.911 4.163 0.033 5 0 "[ . 1 . 2]" 1
169 2 1 ARG HB3 2 2 TRP H . . 4.290 2.520 1.922 3.776 . 0 0 "[ . 1 . 2]" 1
170 2 1 ARG HB2 2 2 TRP H . . 3.770 3.499 1.947 4.303 0.533 10 2 "[ . + -. 2]" 1
171 2 1 ARG QG 2 2 TRP H . . 3.900 3.245 1.915 4.004 0.104 4 0 "[ . 1 . 2]" 1
172 2 2 TRP H 2 21 TRP HB3 . . 4.210 3.799 2.614 4.850 0.640 16 1 "[ . 1 .+ 2]" 1
173 2 1 ARG HA 2 2 TRP H . . 2.970 2.642 2.319 3.014 0.044 8 0 "[ . 1 . 2]" 1
174 2 2 TRP H 2 21 TRP H . . 3.850 2.253 1.873 3.171 . 0 0 "[ . 1 . 2]" 1
175 1 6 ALA MB 1 17 TYR H . . 4.000 2.670 2.351 2.904 . 0 0 "[ . 1 . 2]" 1
176 1 17 TYR H 1 17 TYR HB3 . . 3.610 2.658 2.648 2.691 . 0 0 "[ . 1 . 2]" 1
177 1 17 TYR H 1 17 TYR HB2 . . 3.700 2.240 2.169 2.414 . 0 0 "[ . 1 . 2]" 1
178 1 16 ARG HA 1 17 TYR H . . 2.890 2.237 2.226 2.260 . 0 0 "[ . 1 . 2]" 1
179 1 7 TYR HA 1 17 TYR H . . 4.140 3.130 2.842 3.455 . 0 0 "[ . 1 . 2]" 1
180 1 15 VAL QG 1 17 TYR H . . 4.530 4.474 4.307 4.550 0.020 5 0 "[ . 1 . 2]" 1
181 1 6 ALA H 1 17 TYR H . . 3.910 3.577 3.396 3.851 . 0 0 "[ . 1 . 2]" 1
182 1 16 ARG QG 1 17 TYR H . . 4.280 4.240 3.921 4.361 0.081 3 0 "[ . 1 . 2]" 1
183 1 16 ARG QB 1 17 TYR H . . 3.860 3.557 3.330 3.697 . 0 0 "[ . 1 . 2]" 1
184 1 17 TYR H 1 17 TYR QD . . 4.330 4.052 3.993 4.165 . 0 0 "[ . 1 . 2]" 1
185 2 6 ALA MB 2 17 TYR H . . 3.800 3.357 2.946 3.815 0.015 11 0 "[ . 1 . 2]" 1
186 2 17 TYR H 2 17 TYR HB3 . . 3.690 2.481 2.250 2.875 . 0 0 "[ . 1 . 2]" 1
187 2 17 TYR H 2 17 TYR HB2 . . 3.850 2.785 2.472 3.141 . 0 0 "[ . 1 . 2]" 1
188 2 7 TYR HA 2 17 TYR H . . 4.280 3.856 3.558 4.119 . 0 0 "[ . 1 . 2]" 1
189 2 16 ARG HA 2 17 TYR H . . 2.880 2.294 2.225 2.405 . 0 0 "[ . 1 . 2]" 1
190 2 16 ARG QG 2 17 TYR H . . 4.350 3.999 2.035 4.554 0.204 19 0 "[ . 1 . 2]" 1
191 2 16 ARG HB3 2 17 TYR H . . 4.290 3.592 2.871 4.197 . 0 0 "[ . 1 . 2]" 1
192 2 16 ARG HB2 2 17 TYR H . . 4.290 3.946 2.826 4.329 0.039 12 0 "[ . 1 . 2]" 1
193 2 17 TYR H 2 17 TYR QD . . 4.240 4.201 4.120 4.318 0.078 16 0 "[ . 1 . 2]" 1
194 2 8 VAL H 2 15 VAL MG1 . . 4.730 4.677 4.567 4.736 0.006 19 0 "[ . 1 . 2]" 1
195 2 8 VAL H 2 15 VAL MG2 . . 4.680 4.630 4.395 4.690 0.010 3 0 "[ . 1 . 2]" 1
196 2 8 VAL H 2 15 VAL HB . . 3.670 3.618 3.423 3.709 0.039 19 0 "[ . 1 . 2]" 1
197 2 7 TYR HA 2 8 VAL H . . 2.950 2.399 2.357 2.472 . 0 0 "[ . 1 . 2]" 1
198 2 8 VAL H 2 16 ARG HA . . 3.770 3.510 3.049 3.784 0.014 15 0 "[ . 1 . 2]" 1
199 2 7 TYR QD 2 8 VAL H . . 4.370 4.344 4.058 4.429 0.059 7 0 "[ . 1 . 2]" 1
200 2 7 TYR H 2 8 VAL H . . 4.090 3.455 3.178 3.651 . 0 0 "[ . 1 . 2]" 1
201 2 8 VAL H 2 8 VAL MG1 . . 4.110 3.741 3.722 3.753 . 0 0 "[ . 1 . 2]" 1
202 2 8 VAL H 2 8 VAL MG2 . . 3.690 2.605 2.296 2.715 . 0 0 "[ . 1 . 2]" 1
203 2 8 VAL H 2 14 LEU MD1 . . 3.950 3.456 3.291 3.693 . 0 0 "[ . 1 . 2]" 1
204 2 8 VAL H 2 8 VAL HB . . 3.470 2.401 2.358 2.427 . 0 0 "[ . 1 . 2]" 1
205 2 8 VAL H 2 15 VAL H . . 3.830 3.841 3.669 3.896 0.066 3 0 "[ . 1 . 2]" 1
206 2 4 VAL HB 2 5 TYR H . . 4.020 3.472 3.167 3.602 . 0 0 "[ . 1 . 2]" 1
207 2 4 VAL QG 2 5 TYR H . . 3.600 3.614 3.418 3.661 0.061 5 0 "[ . 1 . 2]" 1
208 1 6 ALA MB 2 5 TYR H . . 4.480 2.932 2.768 3.093 . 0 0 "[ . 1 . 2]" 1
209 2 4 VAL HA 2 5 TYR H . . 3.020 2.189 2.182 2.241 . 0 0 "[ . 1 . 2]" 1
210 1 6 ALA HA 2 5 TYR H . . 3.620 2.393 2.290 2.468 . 0 0 "[ . 1 . 2]" 1
211 1 5 TYR H 2 5 TYR H . . 4.330 4.370 4.330 4.417 0.087 15 0 "[ . 1 . 2]" 1
212 2 5 TYR H 2 5 TYR HB2 . . 3.910 2.814 2.669 2.961 . 0 0 "[ . 1 . 2]" 1
213 2 5 TYR H 2 5 TYR HB3 . . 3.780 2.865 2.769 2.924 . 0 0 "[ . 1 . 2]" 1
214 2 6 ALA MB 2 7 TYR H . . 3.530 2.720 2.505 3.014 . 0 0 "[ . 1 . 2]" 1
215 1 8 VAL HA 2 7 TYR H . . 3.620 1.936 1.915 1.974 . 0 0 "[ . 1 . 2]" 1
216 2 6 ALA HA 2 7 TYR H . . 2.970 2.353 2.240 2.450 . 0 0 "[ . 1 . 2]" 1
217 1 7 TYR H 2 7 TYR H . . 4.080 3.941 3.818 4.090 0.010 16 0 "[ . 1 . 2]" 1
218 1 8 VAL QG 2 7 TYR H . . 3.970 2.508 2.085 2.919 . 0 0 "[ . 1 . 2]" 1
219 1 9 ARG H 2 7 TYR H . . 4.280 3.557 3.214 3.735 . 0 0 "[ . 1 . 2]" 1
220 2 7 TYR H 2 8 VAL MG2 . . 3.820 3.209 2.835 3.515 . 0 0 "[ . 1 . 2]" 1
221 2 7 TYR H 2 7 TYR HB3 . . 3.970 2.748 2.637 2.886 . 0 0 "[ . 1 . 2]" 1
222 2 7 TYR H 2 7 TYR HB2 . . 3.800 2.913 2.773 3.024 . 0 0 "[ . 1 . 2]" 1
223 1 5 TYR H 2 4 VAL QG . . 4.470 2.815 2.474 3.100 . 0 0 "[ . 1 . 2]" 1
224 1 4 VAL QG 1 5 TYR H . . 3.640 3.524 3.331 3.636 . 0 0 "[ . 1 . 2]" 1
225 1 4 VAL HB 1 5 TYR H . . 4.220 3.498 3.347 3.727 . 0 0 "[ . 1 . 2]" 1
226 1 5 TYR H 2 4 VAL HA . . 3.700 2.909 2.817 2.962 . 0 0 "[ . 1 . 2]" 1
227 1 4 VAL HA 1 5 TYR H . . 3.050 2.194 2.182 2.221 . 0 0 "[ . 1 . 2]" 1
228 1 5 TYR H 1 5 TYR QD . . 4.210 3.611 2.961 3.865 . 0 0 "[ . 1 . 2]" 1
229 1 5 TYR H 1 5 TYR HB3 . . 3.730 3.421 3.342 3.475 . 0 0 "[ . 1 . 2]" 1
230 1 5 TYR H 1 5 TYR HB2 . . 4.030 2.197 2.043 2.279 . 0 0 "[ . 1 . 2]" 1
231 2 16 ARG HE 2 16 ARG QG . . 3.540 2.301 2.051 3.107 . 0 0 "[ . 1 . 2]" 1
232 2 16 ARG HB2 2 16 ARG HE . . 3.920 2.898 1.970 4.260 0.340 20 0 "[ . 1 . 2]" 1
233 1 14 LEU QD 1 16 ARG H . . 4.680 3.074 2.705 3.274 . 0 0 "[ . 1 . 2]" 1
234 1 15 VAL HB 1 16 ARG H . . 4.350 4.408 4.376 4.457 0.107 5 0 "[ . 1 . 2]" 1
235 1 15 VAL HA 1 16 ARG H . . 2.700 2.263 2.231 2.278 . 0 0 "[ . 1 . 2]" 1
236 1 15 VAL QG 1 16 ARG H . . 3.240 3.294 3.245 3.331 0.091 17 0 "[ . 1 . 2]" 1
237 1 16 ARG H 1 16 ARG QG . . 3.670 2.604 2.365 3.097 . 0 0 "[ . 1 . 2]" 1
238 1 16 ARG H 1 16 ARG QD . . 4.330 4.276 3.962 4.370 0.040 3 0 "[ . 1 . 2]" 1
239 1 16 ARG H 1 16 ARG QB . . 3.440 2.362 2.192 2.519 . 0 0 "[ . 1 . 2]" 1
240 2 15 VAL MG1 2 16 ARG H . . 3.490 3.353 3.208 3.606 0.116 3 0 "[ . 1 . 2]" 1
241 2 15 VAL HB 2 16 ARG H . . 4.410 4.377 4.303 4.467 0.057 3 0 "[ . 1 . 2]" 1
242 2 15 VAL HA 2 16 ARG H . . 2.660 2.235 2.194 2.346 . 0 0 "[ . 1 . 2]" 1
243 2 16 ARG H 2 17 TYR H . . 4.510 4.417 4.236 4.572 0.062 11 0 "[ . 1 . 2]" 1
244 2 16 ARG H 2 16 ARG QG . . 3.960 2.517 1.824 3.840 . 0 0 "[ . 1 . 2]" 1
245 2 14 LEU HG 2 16 ARG H . . 4.400 3.539 2.988 3.817 . 0 0 "[ . 1 . 2]" 1
246 2 16 ARG H 2 16 ARG HB3 . . 3.690 3.433 2.316 3.749 0.059 12 0 "[ . 1 . 2]" 1
247 2 16 ARG H 2 16 ARG HB2 . . 3.550 2.849 2.266 3.516 . 0 0 "[ . 1 . 2]" 1
248 1 7 TYR HB3 1 8 VAL H . . 4.540 4.481 4.412 4.598 0.058 6 0 "[ . 1 . 2]" 1
249 1 7 TYR HB2 1 8 VAL H . . 4.550 4.532 4.427 4.617 0.067 7 0 "[ . 1 . 2]" 1
250 1 8 VAL H 1 16 ARG HA . . 4.270 2.820 2.383 3.105 . 0 0 "[ . 1 . 2]" 1
251 1 8 VAL H 1 15 VAL HB . . 3.960 3.611 3.304 3.795 . 0 0 "[ . 1 . 2]" 1
252 1 7 TYR HA 1 8 VAL H . . 2.930 2.208 2.187 2.277 . 0 0 "[ . 1 . 2]" 1
253 1 7 TYR QD 1 8 VAL H . . 4.330 3.576 2.286 4.115 . 0 0 "[ . 1 . 2]" 1
254 1 8 VAL H 1 15 VAL QG . . 4.180 4.060 3.908 4.186 0.006 10 0 "[ . 1 . 2]" 1
255 1 8 VAL H 1 8 VAL QG . . 3.710 2.538 2.187 2.788 . 0 0 "[ . 1 . 2]" 1
256 1 8 VAL H 1 8 VAL HB . . 3.520 2.531 2.376 2.685 . 0 0 "[ . 1 . 2]" 1
257 2 9 ARG HA 2 10 ILE H . . 2.860 2.276 2.234 2.293 . 0 0 "[ . 1 . 2]" 1
258 2 10 ILE H 2 14 LEU HA . . 4.090 3.701 3.632 3.832 . 0 0 "[ . 1 . 2]" 1
259 2 10 ILE H 2 13 VAL HB . . 4.510 4.118 3.850 4.209 . 0 0 "[ . 1 . 2]" 1
260 2 9 ARG QD 2 10 ILE H . . 4.600 4.695 4.661 4.770 0.170 3 0 "[ . 1 . 2]" 1
261 2 10 ILE H 2 10 ILE QG . . 4.130 3.463 2.841 3.613 . 0 0 "[ . 1 . 2]" 1
262 2 8 VAL MG1 2 10 ILE H . . 4.360 4.303 4.035 4.380 0.020 7 0 "[ . 1 . 2]" 1
263 2 10 ILE H 2 10 ILE MG . . 4.030 3.742 3.652 3.957 . 0 0 "[ . 1 . 2]" 1
264 2 10 ILE H 2 15 VAL H . . 4.590 4.562 4.202 4.644 0.054 9 0 "[ . 1 . 2]" 1
265 1 16 ARG HE 1 16 ARG QG . . 3.400 2.795 2.117 3.368 . 0 0 "[ . 1 . 2]" 1
266 1 16 ARG QB 1 16 ARG HE . . 3.290 2.346 1.926 3.149 . 0 0 "[ . 1 . 2]" 1
267 1 6 ALA H 1 6 ALA MB . . 3.490 2.453 2.270 2.646 . 0 0 "[ . 1 . 2]" 1
268 1 5 TYR HA 1 6 ALA H . . 3.100 2.240 2.187 2.413 . 0 0 "[ . 1 . 2]" 1
269 1 6 ALA H 1 18 ARG HA . . 4.020 3.033 2.814 3.243 . 0 0 "[ . 1 . 2]" 1
270 1 6 ALA H 1 17 TYR HB3 . . 4.480 3.397 3.243 3.486 . 0 0 "[ . 1 . 2]" 1
271 1 6 ALA H 1 17 TYR HB2 . . 4.630 4.680 4.654 4.711 0.081 10 0 "[ . 1 . 2]" 1
272 1 6 ALA H 1 17 TYR QD . . 4.690 4.594 4.364 4.702 0.012 17 0 "[ . 1 . 2]" 1
273 1 5 TYR QD 1 6 ALA H . . 4.720 3.370 2.915 4.494 . 0 0 "[ . 1 . 2]" 1
274 1 5 TYR HB2 1 6 ALA H . . 4.180 4.392 4.012 4.571 0.391 5 0 "[ . 1 . 2]" 1
275 2 8 VAL HA 2 9 ARG H . . 2.900 2.266 2.240 2.313 . 0 0 "[ . 1 . 2]" 1
276 1 9 ARG QB 2 9 ARG H . . 3.990 3.846 3.160 3.917 . 0 0 "[ . 1 . 2]" 1
277 2 9 ARG H 2 9 ARG QG . . 4.010 4.132 4.097 4.162 0.152 20 0 "[ . 1 . 2]" 1
278 2 9 ARG H 2 9 ARG QD . . 4.790 4.861 4.811 4.924 0.134 20 0 "[ . 1 . 2]" 1
279 2 9 ARG H 2 10 ILE H . . 4.440 4.299 4.108 4.404 . 0 0 "[ . 1 . 2]" 1
280 2 9 ARG H 2 9 ARG QB . . 3.580 2.653 2.542 2.734 . 0 0 "[ . 1 . 2]" 1
281 2 8 VAL MG1 2 9 ARG H . . 3.640 2.335 2.131 2.502 . 0 0 "[ . 1 . 2]" 1
282 2 8 VAL MG2 2 9 ARG H . . 3.890 3.966 3.929 3.999 0.109 11 0 "[ . 1 . 2]" 1
283 2 9 ARG H 2 14 LEU MD1 . . 4.600 4.341 4.218 4.450 . 0 0 "[ . 1 . 2]" 1
284 2 8 VAL HB 2 9 ARG H . . 4.150 4.101 3.955 4.159 0.009 14 0 "[ . 1 . 2]" 1
285 1 1 ARG HA 1 2 TRP H . . 2.860 2.451 2.233 2.717 . 0 0 "[ . 1 . 2]" 1
286 1 1 ARG QB 1 2 TRP H . . 3.750 2.812 2.018 3.697 . 0 0 "[ . 1 . 2]" 1
287 1 1 ARG QG 1 2 TRP H . . 3.930 3.543 2.260 3.934 0.004 15 0 "[ . 1 . 2]" 1
288 1 1 ARG QD 1 2 TRP H . . 4.170 3.278 2.313 4.170 . 0 0 "[ . 1 . 2]" 1
289 1 2 TRP H 1 2 TRP HB3 . . 3.560 3.645 2.581 3.892 0.332 2 0 "[ . 1 . 2]" 1
290 1 2 TRP H 1 2 TRP HB2 . . 3.830 3.015 2.816 3.839 0.009 15 0 "[ . 1 . 2]" 1
291 1 2 TRP H 1 2 TRP HD1 . . 4.240 3.667 2.214 4.162 . 0 0 "[ . 1 . 2]" 1
292 1 9 ARG H 2 8 VAL HA . . 3.500 2.463 2.312 2.579 . 0 0 "[ . 1 . 2]" 1
293 1 8 VAL HA 1 9 ARG H . . 2.990 2.252 2.192 2.297 . 0 0 "[ . 1 . 2]" 1
294 1 9 ARG H 2 9 ARG H . . 4.290 4.208 3.991 4.321 0.031 15 0 "[ . 1 . 2]" 1
295 1 8 VAL QG 1 9 ARG H . . 3.380 2.227 1.971 2.591 . 0 0 "[ . 1 . 2]" 1
296 1 9 ARG H 2 8 VAL MG1 . . 4.020 4.077 4.045 4.091 0.071 4 0 "[ . 1 . 2]" 1
297 1 8 VAL HB 1 9 ARG H . . 4.100 4.084 3.969 4.140 0.040 18 0 "[ . 1 . 2]" 1
298 1 14 LEU QD 1 15 VAL H . . 3.430 2.191 2.103 2.217 . 0 0 "[ . 1 . 2]" 1
299 1 15 VAL H 1 15 VAL HB . . 3.520 2.794 2.711 2.883 . 0 0 "[ . 1 . 2]" 1
300 1 14 LEU HB2 1 15 VAL H . . 4.430 4.387 4.287 4.420 . 0 0 "[ . 1 . 2]" 1
301 1 14 LEU HA 1 15 VAL H . . 3.000 2.179 2.176 2.182 . 0 0 "[ . 1 . 2]" 1
302 1 9 ARG HA 1 15 VAL H . . 4.520 3.313 2.874 3.584 . 0 0 "[ . 1 . 2]" 1
303 1 15 VAL H 1 16 ARG H . . 4.480 3.957 3.876 3.995 . 0 0 "[ . 1 . 2]" 1
304 1 14 LEU HG 1 15 VAL H . . 4.190 4.189 4.144 4.216 0.026 20 0 "[ . 1 . 2]" 1
305 1 8 VAL H 1 15 VAL H . . 4.150 3.293 2.981 3.806 . 0 0 "[ . 1 . 2]" 1
306 1 15 VAL H 1 15 VAL QG . . 3.140 2.376 2.295 2.598 . 0 0 "[ . 1 . 2]" 1
307 1 8 VAL QG 1 15 VAL H . . 4.490 3.566 3.196 4.245 . 0 0 "[ . 1 . 2]" 1
308 1 14 LEU HB3 1 15 VAL H . . 5.030 4.482 4.461 4.501 . 0 0 "[ . 1 . 2]" 1
309 1 8 VAL HB 1 15 VAL H . . 4.160 3.126 2.822 3.819 . 0 0 "[ . 1 . 2]" 1
310 2 4 VAL QG 2 6 ALA H . . 4.710 4.581 4.315 4.736 0.026 8 0 "[ . 1 . 2]" 1
311 2 6 ALA H 2 6 ALA MB . . 3.340 2.449 2.402 2.507 . 0 0 "[ . 1 . 2]" 1
312 2 5 TYR HA 2 6 ALA H . . 2.960 2.197 2.188 2.220 . 0 0 "[ . 1 . 2]" 1
313 2 6 ALA H 2 17 TYR H . . 3.710 2.702 2.457 2.873 . 0 0 "[ . 1 . 2]" 1
314 2 5 TYR HB2 2 6 ALA H . . 4.490 4.646 4.597 4.682 0.192 7 0 "[ . 1 . 2]" 1
315 2 5 TYR HB3 2 6 ALA H . . 4.360 4.252 4.139 4.394 0.034 20 0 "[ . 1 . 2]" 1
316 2 5 TYR QD 2 6 ALA H . . 4.010 3.739 2.625 4.000 . 0 0 "[ . 1 . 2]" 1
317 2 14 LEU H 2 14 LEU HB2 . . 3.110 3.225 3.192 3.235 0.125 16 0 "[ . 1 . 2]" 1
318 2 13 VAL HB 2 14 LEU H . . 3.940 4.017 3.955 4.108 0.168 8 0 "[ . 1 . 2]" 1
319 2 13 VAL HA 2 14 LEU H . . 2.700 2.193 2.182 2.203 . 0 0 "[ . 1 . 2]" 1
320 2 13 VAL MG1 2 14 LEU H . . 3.340 2.787 2.672 2.957 . 0 0 "[ . 1 . 2]" 1
321 2 14 LEU H 2 14 LEU HB3 . . 3.300 2.218 2.186 2.229 . 0 0 "[ . 1 . 2]" 1
322 2 14 LEU H 2 14 LEU HG . . 3.760 3.879 3.865 3.910 0.150 11 0 "[ . 1 . 2]" 1
323 2 14 LEU H 2 14 LEU MD1 . . 4.220 4.271 4.245 4.290 0.070 1 0 "[ . 1 . 2]" 1
324 2 14 LEU H 2 14 LEU MD2 . . 4.120 4.175 4.146 4.204 0.084 19 0 "[ . 1 . 2]" 1
325 2 14 LEU H 2 15 VAL H . . 4.430 4.366 4.295 4.422 . 0 0 "[ . 1 . 2]" 1
326 1 14 LEU H 1 14 LEU QD . . 4.740 3.834 3.772 3.905 . 0 0 "[ . 1 . 2]" 1
327 1 14 LEU H 1 14 LEU HB2 . . 3.190 3.089 2.861 3.356 0.166 18 0 "[ . 1 . 2]" 1
328 1 13 VAL MG1 1 14 LEU H . . 3.850 2.358 1.960 2.819 . 0 0 "[ . 1 . 2]" 1
329 1 13 VAL MG2 1 14 LEU H . . 4.120 4.069 3.897 4.178 0.058 15 0 "[ . 1 . 2]" 1
330 1 13 VAL HB 1 14 LEU H . . 4.200 4.053 3.745 4.279 0.079 15 0 "[ . 1 . 2]" 1
331 1 13 VAL HA 1 14 LEU H . . 2.760 2.272 2.187 2.377 . 0 0 "[ . 1 . 2]" 1
332 1 14 LEU H 1 14 LEU HG . . 4.430 4.416 4.268 4.487 0.057 11 0 "[ . 1 . 2]" 1
333 1 14 LEU H 1 14 LEU HB3 . . 3.540 2.546 2.333 2.734 . 0 0 "[ . 1 . 2]" 1
334 2 9 ARG HA 2 15 VAL H . . 4.180 2.903 2.740 2.978 . 0 0 "[ . 1 . 2]" 1
335 2 15 VAL H 2 15 VAL MG1 . . 4.610 3.800 3.752 3.832 . 0 0 "[ . 1 . 2]" 1
336 2 15 VAL H 2 15 VAL MG2 . . 3.210 2.189 2.080 2.313 . 0 0 "[ . 1 . 2]" 1
337 2 15 VAL H 2 15 VAL HB . . 3.460 2.693 2.638 2.785 . 0 0 "[ . 1 . 2]" 1
338 2 14 LEU HB2 2 15 VAL H . . 4.550 4.139 4.067 4.216 . 0 0 "[ . 1 . 2]" 1
339 2 14 LEU HA 2 15 VAL H . . 3.040 2.178 2.176 2.186 . 0 0 "[ . 1 . 2]" 1
340 2 14 LEU HB3 2 15 VAL H . . 4.360 4.595 4.555 4.638 0.278 14 0 "[ . 1 . 2]" 1
341 2 14 LEU HG 2 15 VAL H . . 4.290 3.994 3.873 4.115 . 0 0 "[ . 1 . 2]" 1
342 2 8 VAL MG1 2 15 VAL H . . 4.570 4.158 3.935 4.384 . 0 0 "[ . 1 . 2]" 1
343 2 14 LEU MD1 2 15 VAL H . . 3.180 2.633 2.509 2.748 . 0 0 "[ . 1 . 2]" 1
344 2 8 VAL HB 2 15 VAL H . . 4.500 3.996 3.686 4.224 . 0 0 "[ . 1 . 2]" 1
345 1 20 CYS HB3 1 21 TRP H . . 3.860 2.666 2.162 3.105 . 0 0 "[ . 1 . 2]" 1
346 1 20 CYS HA 1 21 TRP H . . 3.240 2.431 2.291 2.643 . 0 0 "[ . 1 . 2]" 1
347 1 3 CYS HA 1 21 TRP H . . 3.950 3.265 2.577 3.567 . 0 0 "[ . 1 . 2]" 1
348 1 20 CYS HB2 1 21 TRP H . . 4.360 3.877 3.471 4.282 . 0 0 "[ . 1 . 2]" 1
349 1 2 TRP H 1 21 TRP H . . 3.840 3.829 3.433 3.926 0.086 2 0 "[ . 1 . 2]" 1
350 1 21 TRP H 1 21 TRP HE3 . . 3.740 3.468 1.810 4.214 0.474 13 0 "[ . 1 . 2]" 1
351 1 21 TRP H 1 21 TRP HB3 . . 3.850 2.796 2.224 3.671 . 0 0 "[ . 1 . 2]" 1
352 1 21 TRP H 1 21 TRP HB2 . . 4.050 3.114 2.251 3.845 . 0 0 "[ . 1 . 2]" 1
353 2 3 CYS HA 2 21 TRP H . . 4.120 3.639 3.497 3.795 . 0 0 "[ . 1 . 2]" 1
354 2 20 CYS HB3 2 21 TRP H . . 3.810 2.965 2.278 3.308 . 0 0 "[ . 1 . 2]" 1
355 2 20 CYS HA 2 21 TRP H . . 3.270 2.350 2.250 2.837 . 0 0 "[ . 1 . 2]" 1
356 2 20 CYS HB2 2 21 TRP H . . 4.010 3.851 2.503 4.084 0.074 19 0 "[ . 1 . 2]" 1
357 2 21 TRP H 2 21 TRP HE3 . . 3.720 3.600 2.525 3.970 0.250 19 0 "[ . 1 . 2]" 1
358 2 21 TRP H 2 21 TRP HB3 . . 3.810 2.861 2.247 3.716 . 0 0 "[ . 1 . 2]" 1
359 2 21 TRP H 2 21 TRP HB2 . . 4.000 3.122 2.183 3.903 . 0 0 "[ . 1 . 2]" 1
360 2 10 ILE H 2 10 ILE HB . . 3.560 2.778 2.707 2.910 . 0 0 "[ . 1 . 2]" 1
361 1 10 ILE MG 2 9 ARG QB . . 2.790 2.206 1.762 2.488 . 0 0 "[ . 1 . 2]" 1
362 1 10 ILE MG 1 11 ARG QD . . 3.330 2.456 2.061 3.348 0.018 16 0 "[ . 1 . 2]" 1
363 1 11 ARG HB3 1 11 ARG QD . . 3.130 2.969 2.438 3.138 0.008 8 0 "[ . 1 . 2]" 1
364 1 11 ARG HB2 1 11 ARG QD . . 3.140 2.503 2.030 3.344 0.204 16 0 "[ . 1 . 2]" 1
365 1 11 ARG QD 1 11 ARG QG . . 2.400 2.123 2.087 2.136 . 0 0 "[ . 1 . 2]" 1
366 2 11 ARG HB3 2 11 ARG QD . . 3.680 2.578 2.276 3.164 . 0 0 "[ . 1 . 2]" 1
367 2 11 ARG HB2 2 11 ARG QG . . 2.710 2.200 2.194 2.206 . 0 0 "[ . 1 . 2]" 1
368 2 11 ARG HB3 2 11 ARG QG . . 2.630 2.443 2.328 2.489 . 0 0 "[ . 1 . 2]" 1
369 2 11 ARG HB2 2 11 ARG QD . . 3.290 3.462 3.351 3.613 0.323 2 0 "[ . 1 . 2]" 1
370 2 11 ARG HA 2 11 ARG QD . . 2.960 2.150 1.978 2.313 . 0 0 "[ . 1 . 2]" 1
371 2 10 ILE MG 2 11 ARG QD . . 3.500 3.456 3.120 3.552 0.052 16 0 "[ . 1 . 2]" 1
372 1 1 ARG HA 1 1 ARG QG . . 3.170 2.422 2.068 3.451 0.281 11 0 "[ . 1 . 2]" 1
373 1 1 ARG QB 1 1 ARG QG . . 2.400 2.047 1.992 2.074 . 0 0 "[ . 1 . 2]" 1
374 1 1 ARG HA 1 1 ARG QD . . 3.190 2.659 2.006 3.447 0.257 11 0 "[ . 1 . 2]" 1
375 1 1 ARG QB 1 1 ARG QD . . 2.640 2.210 1.963 2.553 . 0 0 "[ . 1 . 2]" 1
376 1 1 ARG QD 1 1 ARG QG . . 2.400 2.095 2.062 2.137 . 0 0 "[ . 1 . 2]" 1
377 2 4 VAL HA 2 4 VAL QG . . 2.580 2.301 2.181 2.424 . 0 0 "[ . 1 . 2]" 1
378 2 2 TRP HE3 2 4 VAL QG . . 3.240 3.289 3.176 3.372 0.132 5 0 "[ . 1 . 2]" 1
379 1 4 VAL QG 1 20 CYS HA . . 3.270 3.127 2.757 3.406 0.136 16 0 "[ . 1 . 2]" 1
380 1 4 VAL HA 1 4 VAL QG . . 2.680 2.452 2.047 2.540 . 0 0 "[ . 1 . 2]" 1
381 1 4 VAL QG 1 19 ARG QD . . 2.840 2.761 2.590 2.935 0.095 16 0 "[ . 1 . 2]" 1
382 1 7 TYR HB3 2 6 ALA MB . . 3.470 1.965 1.894 2.207 . 0 0 "[ . 1 . 2]" 1
383 1 7 TYR HB2 2 6 ALA MB . . 3.710 3.302 3.150 3.475 . 0 0 "[ . 1 . 2]" 1
384 2 6 ALA MB 2 17 TYR HB3 . . 3.430 2.580 1.985 3.343 . 0 0 "[ . 1 . 2]" 1
385 2 6 ALA MB 2 17 TYR HB2 . . 3.510 3.428 3.004 3.553 0.043 3 0 "[ . 1 . 2]" 1
386 1 6 ALA MB 2 5 TYR HB2 . . 3.420 3.470 3.450 3.550 0.130 15 0 "[ . 1 . 2]" 1
387 1 6 ALA MB 1 17 TYR QD . . 3.190 3.032 2.540 3.197 0.007 6 0 "[ . 1 . 2]" 1
388 2 10 ILE HA 2 10 ILE QG . . 3.460 2.146 2.050 2.494 . 0 0 "[ . 1 . 2]" 1
389 2 10 ILE HA 2 10 ILE MD . . 3.560 3.315 3.166 3.598 0.038 11 0 "[ . 1 . 2]" 1
390 2 9 ARG HA 2 14 LEU HA . . 3.090 2.285 2.223 2.328 . 0 0 "[ . 1 . 2]" 1
391 2 11 ARG HA 2 11 ARG QG . . 3.030 2.687 2.597 2.924 . 0 0 "[ . 1 . 2]" 1
392 1 11 ARG HA 1 11 ARG QD . . 3.470 2.882 1.809 3.468 . 0 0 "[ . 1 . 2]" 1
393 2 3 CYS HA 2 20 CYS HA . . 2.900 2.003 1.961 2.083 . 0 0 "[ . 1 . 2]" 1
394 1 3 CYS HA 1 20 CYS HA . . 2.990 2.007 1.919 2.187 . 0 0 "[ . 1 . 2]" 1
395 1 6 ALA HA 2 6 ALA MB . . 3.420 3.468 3.430 3.516 0.096 6 0 "[ . 1 . 2]" 1
396 2 19 ARG HA 2 19 ARG HG2 . . 3.700 2.798 2.131 3.622 . 0 0 "[ . 1 . 2]" 1
397 2 19 ARG HA 2 19 ARG HG3 . . 3.280 3.395 2.870 3.607 0.327 19 0 "[ . 1 . 2]" 1
398 1 19 ARG HA 1 19 ARG HG2 . . 3.400 2.311 2.131 3.622 0.222 20 0 "[ . 1 . 2]" 1
399 2 18 ARG HA 2 18 ARG QG . . 3.260 3.088 2.326 3.356 0.096 15 0 "[ . 1 . 2]" 1
400 2 5 TYR QD 2 18 ARG HA . . 3.470 2.889 2.160 3.455 . 0 0 "[ . 1 . 2]" 1
401 1 5 TYR HA 1 18 ARG HA . . 2.440 2.468 2.158 2.578 0.138 16 0 "[ . 1 . 2]" 1
402 1 18 ARG HA 1 18 ARG QG . . 3.220 3.089 2.239 3.316 0.096 5 0 "[ . 1 . 2]" 1
403 1 17 TYR HA 1 17 TYR QD . . 3.130 2.872 2.400 3.114 . 0 0 "[ . 1 . 2]" 1
404 1 14 LEU HB2 1 14 LEU QD . . 2.670 2.099 2.066 2.122 . 0 0 "[ . 1 . 2]" 1
405 1 14 LEU HA 1 14 LEU QD . . 2.840 1.986 1.915 2.068 . 0 0 "[ . 1 . 2]" 1
406 1 9 ARG HA 1 14 LEU QD . . 3.450 2.965 2.835 3.396 . 0 0 "[ . 1 . 2]" 1
407 1 14 LEU HB3 1 14 LEU QD . . 2.710 2.498 2.477 2.531 . 0 0 "[ . 1 . 2]" 1
408 1 14 LEU QD 1 16 ARG QD . . 3.090 2.430 2.099 2.818 . 0 0 "[ . 1 . 2]" 1
409 1 9 ARG QB 1 14 LEU QD . . 2.980 2.054 1.922 2.566 . 0 0 "[ . 1 . 2]" 1
410 1 9 ARG HD3 1 14 LEU QD . . 3.670 3.268 2.605 4.396 0.726 4 5 "[ *+.*- 1 . * 2]" 1
411 1 14 LEU HA 1 14 LEU HG . . 3.840 3.552 3.513 3.649 . 0 0 "[ . 1 . 2]" 1
412 1 14 LEU HG 1 16 ARG QD . . 3.840 3.299 2.796 3.846 0.006 20 0 "[ . 1 . 2]" 1
413 1 7 TYR HA 1 16 ARG HA . . 2.400 2.037 1.955 2.235 . 0 0 "[ . 1 . 2]" 1
414 2 15 VAL HA 2 15 VAL MG2 . . 2.720 2.543 2.496 2.624 . 0 0 "[ . 1 . 2]" 1
415 2 14 LEU HA 2 14 LEU HG . . 3.730 3.515 3.497 3.547 . 0 0 "[ . 1 . 2]" 1
416 2 13 VAL HA 2 13 VAL MG1 . . 3.380 2.030 2.021 2.037 . 0 0 "[ . 1 . 2]" 1
417 2 13 VAL HA 2 13 VAL MG2 . . 2.940 2.664 2.641 2.691 . 0 0 "[ . 1 . 2]" 1
418 1 13 VAL HA 1 13 VAL MG2 . . 2.400 2.356 2.282 2.396 . 0 0 "[ . 1 . 2]" 1
419 1 9 ARG HA 1 14 LEU HA . . 3.280 2.484 2.383 2.823 . 0 0 "[ . 1 . 2]" 1
420 1 9 ARG HA 1 9 ARG QG . . 3.450 2.695 2.498 2.763 . 0 0 "[ . 1 . 2]" 1
421 1 4 VAL HA 2 3 CYS HB3 . . 3.940 4.026 3.997 4.059 0.119 11 0 "[ . 1 . 2]" 1
422 1 7 TYR HA 1 7 TYR QD . . 3.860 3.020 2.147 3.272 . 0 0 "[ . 1 . 2]" 1
423 2 7 TYR HA 2 16 ARG HA . . 3.200 2.480 2.160 2.730 . 0 0 "[ . 1 . 2]" 1
424 2 9 ARG HA 2 9 ARG QG . . 3.150 2.326 2.248 2.482 . 0 0 "[ . 1 . 2]" 1
425 2 16 ARG HA 2 16 ARG QG . . 2.820 2.646 2.222 3.235 0.415 19 0 "[ . 1 . 2]" 1
426 2 16 ARG HB2 2 16 ARG QG . . 2.400 2.412 2.366 2.467 0.067 2 0 "[ . 1 . 2]" 1
427 2 9 ARG QB 2 9 ARG QD . . 2.610 2.130 2.077 2.184 . 0 0 "[ . 1 . 2]" 1
428 2 7 TYR QE 2 9 ARG QD . . 3.400 3.426 3.411 3.460 0.060 11 0 "[ . 1 . 2]" 1
429 1 15 VAL HA 1 15 VAL QG . . 2.400 2.060 2.037 2.139 . 0 0 "[ . 1 . 2]" 1
430 1 11 ARG HA 1 11 ARG QG . . 3.270 2.402 2.032 3.097 . 0 0 "[ . 1 . 2]" 1
431 1 8 VAL HA 1 8 VAL QG . . 2.610 2.094 2.061 2.139 . 0 0 "[ . 1 . 2]" 1
432 1 8 VAL QG 2 7 TYR QD . . 3.180 2.942 2.764 3.117 . 0 0 "[ . 1 . 2]" 1
433 1 8 VAL QG 2 7 TYR HB3 . . 3.190 1.869 1.766 2.091 . 0 0 "[ . 1 . 2]" 1
434 1 8 VAL QG 2 7 TYR HB2 . . 3.080 2.562 2.247 2.866 . 0 0 "[ . 1 . 2]" 1
435 1 19 ARG HA 1 19 ARG QD . . 3.220 3.218 2.960 3.309 0.089 20 0 "[ . 1 . 2]" 1
436 1 19 ARG QD 1 20 CYS H . . 4.310 2.159 1.903 3.969 . 0 0 "[ . 1 . 2]" 1
437 2 19 ARG HB3 2 19 ARG HG3 . . 2.420 2.530 2.266 2.741 0.321 3 0 "[ . 1 . 2]" 1
438 1 10 ILE HA 1 10 ILE HG12 . . 3.750 2.816 2.746 2.854 . 0 0 "[ . 1 . 2]" 1
439 1 10 ILE HB 1 10 ILE HG12 . . 3.020 3.030 3.019 3.034 0.014 19 0 "[ . 1 . 2]" 1
440 1 10 ILE HA 1 10 ILE HG13 . . 3.620 3.405 3.342 3.538 . 0 0 "[ . 1 . 2]" 1
441 2 19 ARG HA 2 19 ARG QD . . 3.190 2.689 1.808 3.320 0.130 11 0 "[ . 1 . 2]" 1
442 2 19 ARG HB2 2 19 ARG QD . . 3.120 3.262 2.465 3.351 0.231 20 0 "[ . 1 . 2]" 1
443 2 8 VAL HA 2 8 VAL MG1 . . 2.870 2.392 2.325 2.454 . 0 0 "[ . 1 . 2]" 1
444 1 9 ARG HD3 2 8 VAL MG1 . . 3.190 2.848 1.873 3.214 0.024 11 0 "[ . 1 . 2]" 1
445 2 8 VAL HA 2 8 VAL MG2 . . 2.830 2.300 2.233 2.467 . 0 0 "[ . 1 . 2]" 1
446 2 6 ALA MB 2 8 VAL MG2 . . 2.640 2.713 2.653 2.793 0.153 6 0 "[ . 1 . 2]" 1
447 1 9 ARG HD3 2 8 VAL MG2 . . 3.360 3.364 3.062 3.470 0.110 7 0 "[ . 1 . 2]" 1
448 1 13 VAL HA 1 13 VAL MG1 . . 2.400 2.309 2.244 2.383 . 0 0 "[ . 1 . 2]" 1
449 2 1 ARG HB2 2 1 ARG QG . . 2.400 2.413 2.191 2.570 0.170 9 0 "[ . 1 . 2]" 1
450 1 14 LEU QD 1 16 ARG QG . . 2.920 1.901 1.654 2.043 . 0 0 "[ . 1 . 2]" 1
451 2 16 ARG HA 2 16 ARG HB3 . . 2.640 2.528 2.310 3.040 0.400 3 0 "[ . 1 . 2]" 1
452 2 16 ARG HB3 2 16 ARG QG . . 2.400 2.379 2.323 2.425 0.025 6 0 "[ . 1 . 2]" 1
453 2 9 ARG HA 2 14 LEU MD1 . . 3.290 3.331 3.300 3.363 0.073 9 0 "[ . 1 . 2]" 1
454 2 14 LEU HA 2 14 LEU MD1 . . 2.750 2.381 2.254 2.481 . 0 0 "[ . 1 . 2]" 1
455 2 9 ARG QG 2 14 LEU MD1 . . 3.050 3.093 3.068 3.140 0.090 10 0 "[ . 1 . 2]" 1
456 2 14 LEU HB3 2 14 LEU MD1 . . 3.070 3.208 3.205 3.212 0.142 10 0 "[ . 1 . 2]" 1
457 2 14 LEU MD1 2 16 ARG QD . . 3.260 2.845 2.140 3.315 0.055 3 0 "[ . 1 . 2]" 1
458 2 7 TYR QE 2 14 LEU MD1 . . 3.250 2.606 2.454 2.692 . 0 0 "[ . 1 . 2]" 1
459 2 14 LEU HB2 2 14 LEU MD2 . . 2.640 2.410 2.351 2.470 . 0 0 "[ . 1 . 2]" 1
460 2 14 LEU HB3 2 14 LEU MD2 . . 2.480 2.312 2.213 2.384 . 0 0 "[ . 1 . 2]" 1
461 2 7 TYR QE 2 14 LEU MD2 . . 3.210 2.476 2.113 2.848 . 0 0 "[ . 1 . 2]" 1
462 2 7 TYR QD 2 16 ARG QD . . 3.480 2.975 1.845 3.477 . 0 0 "[ . 1 . 2]" 1
463 2 16 ARG HB3 2 16 ARG QD . . 2.890 2.479 2.337 2.862 . 0 0 "[ . 1 . 2]" 1
464 2 14 LEU MD2 2 16 ARG QD . . 2.990 2.117 1.854 3.043 0.053 3 0 "[ . 1 . 2]" 1
465 2 16 ARG HB2 2 16 ARG QD . . 3.130 2.640 2.258 3.133 0.003 6 0 "[ . 1 . 2]" 1
466 2 7 TYR QE 2 16 ARG QD . . 3.100 2.089 1.869 3.128 0.028 14 0 "[ . 1 . 2]" 1
467 1 16 ARG HA 1 16 ARG QG . . 3.100 2.312 2.173 2.400 . 0 0 "[ . 1 . 2]" 1
468 1 7 TYR QE 1 16 ARG QG . . 3.340 3.140 2.841 3.376 0.036 6 0 "[ . 1 . 2]" 1
469 1 7 TYR QE 1 16 ARG QD . . 3.320 2.377 1.853 3.357 0.037 17 0 "[ . 1 . 2]" 1
470 1 7 TYR QD 1 16 ARG QD . . 3.480 2.385 1.980 3.485 0.005 20 0 "[ . 1 . 2]" 1
471 1 16 ARG QB 1 16 ARG QD . . 2.860 2.466 2.123 2.716 . 0 0 "[ . 1 . 2]" 1
472 1 16 ARG QB 1 16 ARG QG . . 2.400 2.129 2.109 2.135 . 0 0 "[ . 1 . 2]" 1
473 2 10 ILE HB 2 10 ILE MD . . 2.850 2.716 2.096 2.892 0.042 16 0 "[ . 1 . 2]" 1
474 2 10 ILE MG 2 11 ARG QG . . 2.910 1.930 1.863 2.112 . 0 0 "[ . 1 . 2]" 1
475 2 10 ILE HA 2 10 ILE MG . . 2.780 2.576 2.268 2.676 . 0 0 "[ . 1 . 2]" 1
476 2 10 ILE QG 2 10 ILE MG . . 2.990 2.566 2.056 2.664 . 0 0 "[ . 1 . 2]" 1
477 2 10 ILE HB 2 10 ILE QG . . 2.790 2.226 2.155 2.546 . 0 0 "[ . 1 . 2]" 1
478 1 10 ILE MD 2 7 TYR QD . . 3.680 1.962 1.834 2.505 . 0 0 "[ . 1 . 2]" 1
479 1 10 ILE MD 2 7 TYR QE . . 3.320 2.129 1.964 2.852 . 0 0 "[ . 1 . 2]" 1
480 1 10 ILE HB 1 10 ILE MD . . 2.940 2.327 2.238 2.456 . 0 0 "[ . 1 . 2]" 1
481 1 10 ILE MG 2 7 TYR QD . . 3.480 3.578 3.544 3.620 0.140 15 0 "[ . 1 . 2]" 1
482 1 10 ILE MG 2 9 ARG QD . . 3.520 2.508 1.940 2.865 . 0 0 "[ . 1 . 2]" 1
483 1 10 ILE HA 1 10 ILE MG . . 2.820 2.107 2.056 2.189 . 0 0 "[ . 1 . 2]" 1
484 1 10 ILE MG 2 7 TYR QE . . 3.370 3.115 2.971 3.262 . 0 0 "[ . 1 . 2]" 1
485 1 6 ALA MB 2 5 TYR HB3 . . 2.990 2.206 1.998 2.326 . 0 0 "[ . 1 . 2]" 1
486 1 7 TYR QE 1 9 ARG HD3 . . 3.600 2.997 2.467 4.245 0.645 6 4 "[ * .+- 1 . * 2]" 1
487 1 9 ARG QB 1 9 ARG HD3 . . 2.710 2.294 2.129 2.811 0.101 4 0 "[ . 1 . 2]" 1
488 1 9 ARG QB 1 9 ARG HD2 . . 3.170 2.791 2.142 3.025 . 0 0 "[ . 1 . 2]" 1
489 1 19 ARG HA 1 19 ARG HG3 . . 3.480 3.343 2.216 3.510 0.030 13 0 "[ . 1 . 2]" 1
490 2 1 ARG HA 2 1 ARG QG . . 3.340 2.421 2.055 3.450 0.110 13 0 "[ . 1 . 2]" 1
491 2 1 ARG HB3 2 1 ARG QD . . 3.470 3.176 1.975 3.546 0.076 2 0 "[ . 1 . 2]" 1
492 2 1 ARG HA 2 1 ARG QD . . 3.270 2.875 1.920 3.310 0.040 13 0 "[ . 1 . 2]" 1
493 1 5 TYR QE 1 18 ARG QD . . 3.390 3.139 2.156 3.421 0.031 16 0 "[ . 1 . 2]" 1
494 1 18 ARG QB 1 18 ARG QD . . 2.740 2.153 2.032 2.352 . 0 0 "[ . 1 . 2]" 1
495 2 10 ILE QG 2 12 GLY H . . 4.850 6.217 5.875 6.392 1.542 2 20 [*+****************-*] 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 6
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 154.838
_Distance_constraint_stats_list.Viol_max 0.191
_Distance_constraint_stats_list.Viol_rms 0.0563
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0645
_Distance_constraint_stats_list.Viol_average_violations_only 0.0968
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 CYS 4.386 0.142 16 0 "[ . 1 . 2]"
1 20 CYS 4.386 0.142 16 0 "[ . 1 . 2]"
2 3 CYS 3.356 0.191 20 0 "[ . 1 . 2]"
2 20 CYS 3.356 0.191 20 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 3 CYS SG 1 20 CYS SG . . 2.000 2.013 1.981 2.129 0.129 5 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 20 CYS CB . . 3.000 3.112 3.084 3.122 0.122 7 0 "[ . 1 . 2]" 2
3 1 3 CYS CB 1 20 CYS SG . . 3.000 3.087 2.974 3.142 0.142 16 0 "[ . 1 . 2]" 2
4 2 3 CYS SG 2 20 CYS SG . . 2.000 2.020 1.891 2.117 0.117 19 0 "[ . 1 . 2]" 2
5 2 3 CYS SG 2 20 CYS CB . . 3.000 2.999 2.946 3.191 0.191 20 0 "[ . 1 . 2]" 2
6 2 3 CYS CB 2 20 CYS SG . . 3.000 3.114 3.076 3.174 0.174 20 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 50
_Distance_constraint_stats_list.Viol_count 858
_Distance_constraint_stats_list.Viol_total 5486.407
_Distance_constraint_stats_list.Viol_max 0.674
_Distance_constraint_stats_list.Viol_rms 0.2058
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2743
_Distance_constraint_stats_list.Viol_average_violations_only 0.3197
_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 2 TRP 13.324 0.595 11 5 "[ - . 1+ ** *2]"
1 3 CYS 35.449 0.630 18 20 [***************-*+**]
1 4 VAL 14.563 0.559 16 11 "[** *-* 1* .+****]"
1 5 TYR 32.529 0.550 20 11 "[** *** *** .* -+]"
1 6 ALA 9.088 0.512 19 3 "[* . 1- . +2]"
1 7 TYR 23.047 0.531 6 9 "[ **+ ** * *-* 2]"
1 8 VAL 6.144 0.368 13 0 "[ . 1 . 2]"
1 9 ARG 8.295 0.375 16 0 "[ . 1 . 2]"
1 10 ILE 27.606 0.674 10 20 [*********+*********-]
1 13 VAL 27.606 0.674 10 20 [*********+*********-]
1 15 VAL 6.144 0.368 13 0 "[ . 1 . 2]"
1 17 TYR 9.088 0.512 19 3 "[* . 1- . +2]"
1 19 ARG 14.563 0.559 16 11 "[** *-* 1* .+****]"
1 21 TRP 13.324 0.595 11 5 "[ - . 1+ ** *2]"
2 1 ARG 17.600 0.630 18 20 [*********-*******+**]
2 2 TRP 7.998 0.513 6 3 "[ -+ 1 * . 2]"
2 3 CYS 33.720 0.588 7 8 "[ * . + 1* *** *-]"
2 4 VAL 24.221 0.574 20 17 "[****-* ***** ** ***+]"
2 5 TYR 32.865 0.532 11 13 "[** *** **+* *-* *2]"
2 6 ALA 32.602 0.574 18 18 "[*-*******1 ******+**]"
2 7 TYR 15.135 0.531 6 2 "[ .+ 1 . - 2]"
2 8 VAL 19.221 0.566 6 11 "[**-*.+ 1 *** ***2]"
2 10 ILE 20.233 0.573 9 11 "[* * *+*-** .*** 2]"
2 13 VAL 20.233 0.573 9 11 "[* * *+*-** .*** 2]"
2 15 VAL 19.221 0.566 6 11 "[**-*.+ 1 *** ***2]"
2 17 TYR 32.602 0.574 18 18 "[*-*******1 ******+**]"
2 19 ARG 24.221 0.574 20 17 "[****-* ***** ** ***+]"
2 21 TRP 7.998 0.513 6 3 "[ -+ 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 3 CYS H 2 1 ARG O . . 1.800 2.377 2.323 2.430 0.630 18 20 [*********-*******+**] 3
2 1 3 CYS N 2 1 ARG O . . 2.700 3.003 2.742 3.260 0.560 18 1 "[ . 1 . + 2]" 3
3 1 4 VAL H 1 19 ARG O . . 1.800 1.826 1.767 1.895 0.095 13 0 "[ . 1 . 2]" 3
4 1 4 VAL N 1 19 ARG O . . 2.700 2.698 2.653 2.754 0.054 16 0 "[ . 1 . 2]" 3
5 1 5 TYR H 2 3 CYS O . . 1.800 2.193 2.058 2.307 0.507 20 1 "[ . 1 . +]" 3
6 1 5 TYR N 2 3 CYS O . . 2.700 3.101 2.971 3.250 0.550 20 1 "[ . 1 . +]" 3
7 1 6 ALA H 1 17 TYR O . . 1.800 1.797 1.759 2.093 0.293 20 0 "[ . 1 . 2]" 3
8 1 6 ALA N 1 17 TYR O . . 2.700 2.751 2.677 3.028 0.328 20 0 "[ . 1 . 2]" 3
9 1 7 TYR H 2 5 TYR O . . 1.800 2.269 2.176 2.325 0.525 15 9 "[ *** ** * +-* 2]" 3
10 1 7 TYR N 2 5 TYR O . . 2.700 3.041 2.974 3.116 0.416 15 0 "[ . 1 . 2]" 3
11 1 8 VAL H 1 15 VAL O . . 1.800 1.916 1.789 2.129 0.329 13 0 "[ . 1 . 2]" 3
12 1 8 VAL N 1 15 VAL O . . 2.700 2.863 2.694 3.068 0.368 13 0 "[ . 1 . 2]" 3
13 1 9 ARG H 2 7 TYR O . . 1.800 1.965 1.799 2.082 0.282 16 0 "[ . 1 . 2]" 3
14 1 9 ARG N 2 7 TYR O . . 2.700 2.950 2.761 3.075 0.375 16 0 "[ . 1 . 2]" 3
15 1 10 ILE H 1 13 VAL O . . 1.800 2.366 2.313 2.474 0.674 10 20 [*********+*********-] 3
16 1 10 ILE N 1 13 VAL O . . 2.700 3.242 3.156 3.335 0.635 10 11 "[ ***** *+ - *** 2]" 3
17 1 10 ILE O 1 13 VAL H . . 1.800 1.902 1.791 2.331 0.531 10 1 "[ . + . 2]" 3
18 1 10 ILE O 1 13 VAL N . . 2.700 2.870 2.693 3.158 0.458 10 0 "[ . 1 . 2]" 3
19 1 8 VAL O 1 15 VAL H . . 1.800 1.799 1.782 1.887 0.087 3 0 "[ . 1 . 2]" 3
20 1 8 VAL O 1 15 VAL N . . 2.700 2.709 2.661 2.801 0.101 20 0 "[ . 1 . 2]" 3
21 1 6 ALA O 1 17 TYR H . . 1.800 2.133 1.897 2.312 0.512 19 3 "[* . 1- . +2]" 3
22 1 6 ALA O 1 17 TYR N . . 2.700 2.749 2.666 2.910 0.210 6 0 "[ . 1 . 2]" 3
23 1 4 VAL O 1 19 ARG H . . 1.800 2.282 1.995 2.359 0.559 16 11 "[** *-* 1* .+****]" 3
24 1 4 VAL O 1 19 ARG N . . 2.700 2.907 2.751 2.964 0.264 7 0 "[ . 1 . 2]" 3
25 1 2 TRP O 1 21 TRP H . . 1.800 2.106 1.839 2.325 0.525 15 4 "[ - . 1* + *2]" 3
26 1 2 TRP O 1 21 TRP N . . 2.700 3.060 2.835 3.295 0.595 11 5 "[ * . 1+ -* *2]" 3
27 1 3 CYS O 2 3 CYS H . . 1.800 2.270 2.134 2.388 0.588 7 7 "[ - . + 1* *** *2]" 3
28 1 3 CYS O 2 3 CYS N . . 2.700 3.122 3.001 3.210 0.510 16 1 "[ . 1 .+ 2]" 3
29 2 4 VAL H 2 19 ARG O . . 1.800 1.973 1.815 2.061 0.261 12 0 "[ . 1 . 2]" 3
30 2 4 VAL N 2 19 ARG O . . 2.700 2.748 2.682 2.829 0.129 12 0 "[ . 1 . 2]" 3
31 1 5 TYR O 2 5 TYR H . . 1.800 2.218 1.964 2.332 0.532 11 10 "[** *** **+ .* -2]" 3
32 1 5 TYR O 2 5 TYR N . . 2.700 3.115 2.901 3.218 0.518 16 3 "[- .* 1 .+ 2]" 3
33 2 6 ALA H 2 17 TYR O . . 1.800 2.323 2.218 2.374 0.574 18 17 "[* *******1 -*****+**]" 3
34 2 6 ALA N 2 17 TYR O . . 2.700 3.201 3.127 3.238 0.538 1 13 "[+-**** 1 **** ***2]" 3
35 1 7 TYR O 2 7 TYR H . . 1.800 2.024 1.798 2.331 0.531 6 2 "[ .+ 1 . - 2]" 3
36 1 7 TYR O 2 7 TYR N . . 2.700 2.816 2.676 3.060 0.360 6 0 "[ . 1 . 2]" 3
37 2 8 VAL H 2 15 VAL O . . 1.800 2.267 2.093 2.355 0.555 15 10 "[**-*.* 1 * + ***2]" 3
38 2 8 VAL N 2 15 VAL O . . 2.700 3.159 2.950 3.266 0.566 6 7 "[ **.+ 1 -** *2]" 3
39 2 10 ILE H 2 13 VAL O . . 1.800 2.226 2.075 2.318 0.518 8 3 "[ . +*1- . 2]" 3
40 2 10 ILE N 2 13 VAL O . . 2.700 3.189 3.040 3.273 0.573 9 11 "[* * *+**** .-** 2]" 3
41 2 10 ILE O 2 13 VAL H . . 1.800 1.801 1.744 1.851 0.051 13 0 "[ . 1 . 2]" 3
42 2 10 ILE O 2 13 VAL N . . 2.700 2.784 2.719 2.835 0.135 13 0 "[ . 1 . 2]" 3
43 2 8 VAL O 2 15 VAL H . . 1.800 1.802 1.769 1.904 0.104 18 0 "[ . 1 . 2]" 3
44 2 8 VAL O 2 15 VAL N . . 2.700 2.703 2.605 2.830 0.130 18 0 "[ . 1 . 2]" 3
45 2 6 ALA O 2 17 TYR H . . 1.800 2.105 1.820 2.319 0.519 12 4 "[ - . 1 + . **2]" 3
46 2 6 ALA O 2 17 TYR N . . 2.700 3.001 2.739 3.242 0.542 1 1 "[+ . 1 . 2]" 3
47 2 4 VAL O 2 19 ARG H . . 1.800 2.310 2.216 2.357 0.557 12 17 "[****** *-**+ ** ****]" 3
48 2 4 VAL O 2 19 ARG N . . 2.700 3.177 3.069 3.274 0.574 20 8 "[ * - **1 * *. * +]" 3
49 2 2 TRP O 2 21 TRP H . . 1.800 2.036 1.798 2.313 0.513 6 3 "[ -+ 1 * . 2]" 3
50 2 2 TRP O 2 21 TRP N . . 2.700 2.860 2.667 3.139 0.439 12 0 "[ . 1 . 2]" 3
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