NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652833 |
6wql   |
30749 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6wql
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 457
_Distance_constraint_stats_list.Viol_count 335
_Distance_constraint_stats_list.Viol_total 239.289
_Distance_constraint_stats_list.Viol_max 0.190
_Distance_constraint_stats_list.Viol_rms 0.0095
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0357
_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 PCA 0.001 0.001 10 0 "[ . 1 . 2]"
1 2 ARG 0.022 0.021 2 0 "[ . 1 . 2]"
1 3 GLY 0.169 0.072 18 0 "[ . 1 . 2]"
1 4 SER 0.445 0.072 18 0 "[ . 1 . 2]"
1 5 PRO 0.073 0.037 12 0 "[ . 1 . 2]"
1 6 ARG 0.470 0.058 14 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLU 0.039 0.035 4 0 "[ . 1 . 2]"
1 9 TYR 2.729 0.145 16 0 "[ . 1 . 2]"
1 10 GLU 1.183 0.143 14 0 "[ . 1 . 2]"
1 11 VAL 0.045 0.019 12 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ARG 0.418 0.070 2 0 "[ . 1 . 2]"
1 14 LEU 0.110 0.021 20 0 "[ . 1 . 2]"
1 15 ARG 0.086 0.021 20 0 "[ . 1 . 2]"
1 16 CYS 0.487 0.070 2 0 "[ . 1 . 2]"
1 17 GLN 0.055 0.019 7 0 "[ . 1 . 2]"
1 18 VAL 0.413 0.110 20 0 "[ . 1 . 2]"
1 19 ALA 0.346 0.190 2 0 "[ . 1 . 2]"
1 20 GLU 0.570 0.190 2 0 "[ . 1 . 2]"
1 21 ARG 0.812 0.147 20 0 "[ . 1 . 2]"
1 22 GLY 0.763 0.147 20 0 "[ . 1 . 2]"
1 23 VAL 0.125 0.049 5 0 "[ . 1 . 2]"
1 24 GLU 0.386 0.119 7 0 "[ . 1 . 2]"
1 25 GLN 0.107 0.049 17 0 "[ . 1 . 2]"
1 26 GLN 1.430 0.101 3 0 "[ . 1 . 2]"
1 27 ARG 0.226 0.068 15 0 "[ . 1 . 2]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.988 0.101 3 0 "[ . 1 . 2]"
1 30 GLU 0.246 0.048 18 0 "[ . 1 . 2]"
1 31 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 CYS 0.480 0.055 18 0 "[ . 1 . 2]"
1 34 GLU 0.680 0.069 17 0 "[ . 1 . 2]"
1 35 GLU 0.081 0.042 14 0 "[ . 1 . 2]"
1 36 ARG 0.531 0.080 7 0 "[ . 1 . 2]"
1 37 LEU 3.176 0.178 2 0 "[ . 1 . 2]"
1 38 ARG 0.223 0.050 18 0 "[ . 1 . 2]"
1 39 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.664 0.178 2 0 "[ . 1 . 2]"
1 41 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLN 0.003 0.003 5 0 "[ . 1 . 2]"
1 43 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ARG 0.715 0.110 13 0 "[ . 1 . 2]"
1 45 GLY 0.198 0.041 12 0 "[ . 1 . 2]"
1 46 GLU 0.485 0.104 7 0 "[ . 1 . 2]"
1 47 ASP 0.761 0.155 10 0 "[ . 1 . 2]"
1 48 VAL 0.229 0.100 9 0 "[ . 1 . 2]"
1 49 ASP 0.010 0.010 10 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 9 TYR H 1 9 TYR HB2 2.660 . 3.520 2.490 2.285 2.584 . 0 0 "[ . 1 . 2]" 1
2 1 9 TYR H 1 9 TYR HB3 2.660 . 3.520 2.475 2.354 2.588 . 0 0 "[ . 1 . 2]" 1
3 1 37 LEU H 1 37 LEU HG 2.865 . 3.930 3.818 2.789 3.958 0.028 18 0 "[ . 1 . 2]" 1
4 1 9 TYR HB2 1 10 GLU H 3.135 . 4.470 3.734 3.479 3.854 . 0 0 "[ . 1 . 2]" 1
5 1 9 TYR HB3 1 10 GLU H 3.135 . 4.470 2.323 2.018 2.459 . 0 0 "[ . 1 . 2]" 1
6 1 10 GLU H 1 10 GLU QG 2.525 . 3.250 2.296 2.039 2.628 . 0 0 "[ . 1 . 2]" 1
7 1 10 GLU H 1 10 GLU QB 2.775 . 3.750 2.402 2.268 2.546 . 0 0 "[ . 1 . 2]" 1
8 1 11 VAL H 1 11 VAL HB 2.420 . 3.040 2.580 2.512 2.649 . 0 0 "[ . 1 . 2]" 1
9 1 11 VAL H 1 11 VAL MG1 3.045 . 4.290 3.805 3.782 3.832 . 0 0 "[ . 1 . 2]" 1
10 1 11 VAL H 1 11 VAL MG2 3.045 . 4.290 2.150 2.055 2.256 . 0 0 "[ . 1 . 2]" 1
11 1 10 GLU QG 1 11 VAL H 3.525 . 5.250 4.159 3.853 4.314 . 0 0 "[ . 1 . 2]" 1
12 1 10 GLU QB 1 11 VAL H 2.955 . 4.110 2.703 2.393 2.882 . 0 0 "[ . 1 . 2]" 1
13 1 11 VAL HB 1 12 CYS H 2.945 . 4.090 2.649 2.489 2.827 . 0 0 "[ . 1 . 2]" 1
14 1 11 VAL MG1 1 12 CYS H 3.370 . 4.940 3.457 3.277 3.688 . 0 0 "[ . 1 . 2]" 1
15 1 11 VAL MG2 1 12 CYS H 3.370 . 4.940 3.838 3.746 3.910 . 0 0 "[ . 1 . 2]" 1
16 1 12 CYS H 1 12 CYS HB2 2.525 . 3.250 2.537 2.380 2.676 . 0 0 "[ . 1 . 2]" 1
17 1 12 CYS H 1 12 CYS HB3 2.525 . 3.250 2.439 2.351 2.587 . 0 0 "[ . 1 . 2]" 1
18 1 12 CYS HB2 1 13 ARG H 2.925 . 4.050 3.878 3.709 3.988 . 0 0 "[ . 1 . 2]" 1
19 1 12 CYS HB3 1 13 ARG H 2.925 . 4.050 2.551 2.384 2.815 . 0 0 "[ . 1 . 2]" 1
20 1 10 GLU HA 1 13 ARG H 2.950 . 4.100 3.309 3.056 3.608 . 0 0 "[ . 1 . 2]" 1
21 1 13 ARG H 1 13 ARG HB2 2.805 . 3.810 2.718 2.365 3.699 . 0 0 "[ . 1 . 2]" 1
22 1 13 ARG H 1 13 ARG HB3 2.805 . 3.810 3.462 2.665 3.657 . 0 0 "[ . 1 . 2]" 1
23 1 8 GLU H 1 8 GLU HG2 2.900 . 4.000 2.954 2.031 3.901 . 0 0 "[ . 1 . 2]" 1
24 1 8 GLU H 1 8 GLU QB 2.490 . 3.180 2.456 2.269 2.588 . 0 0 "[ . 1 . 2]" 1
25 1 8 GLU HG2 1 9 TYR H 3.650 . 5.500 4.696 4.038 5.174 . 0 0 "[ . 1 . 2]" 1
26 1 8 GLU QB 1 9 TYR H 2.540 . 3.280 2.546 2.241 2.802 . 0 0 "[ . 1 . 2]" 1
27 1 7 ALA H 1 7 ALA MB 2.340 . 2.880 2.247 2.229 2.270 . 0 0 "[ . 1 . 2]" 1
28 1 7 ALA MB 1 8 GLU H 2.375 . 2.950 2.340 2.157 2.549 . 0 0 "[ . 1 . 2]" 1
29 1 19 ALA H 1 19 ALA MB 2.425 . 3.050 2.263 2.214 2.326 . 0 0 "[ . 1 . 2]" 1
30 1 6 ARG H 1 6 ARG HB2 2.940 . 4.080 2.893 2.445 3.713 . 0 0 "[ . 1 . 2]" 1
31 1 21 ARG H 1 21 ARG HG2 3.085 . 4.370 3.103 2.094 4.259 . 0 0 "[ . 1 . 2]" 1
32 1 6 ARG H 1 6 ARG QG 3.130 . 4.460 2.950 1.943 4.043 . 0 0 "[ . 1 . 2]" 1
33 1 18 VAL MG1 1 19 ALA H 3.100 . 4.400 3.246 2.311 3.803 . 0 0 "[ . 1 . 2]" 1
34 1 18 VAL MG2 1 19 ALA H 3.100 . 4.400 3.840 3.729 3.919 . 0 0 "[ . 1 . 2]" 1
35 1 18 VAL H 1 18 VAL MG1 2.895 . 3.990 3.433 1.983 3.830 . 0 0 "[ . 1 . 2]" 1
36 1 18 VAL H 1 18 VAL MG2 2.895 . 3.990 2.606 2.083 3.840 . 0 0 "[ . 1 . 2]" 1
37 1 18 VAL H 1 18 VAL HB 2.580 . 3.360 2.563 2.455 2.789 . 0 0 "[ . 1 . 2]" 1
38 1 18 VAL HB 1 19 ALA H 3.140 . 4.480 2.938 2.468 4.171 . 0 0 "[ . 1 . 2]" 1
39 1 20 GLU H 1 20 GLU HB2 2.925 . 4.050 2.711 2.389 4.036 . 0 0 "[ . 1 . 2]" 1
40 1 20 GLU H 1 20 GLU HB3 2.925 . 4.050 3.700 3.510 4.003 . 0 0 "[ . 1 . 2]" 1
41 1 19 ALA MB 1 20 GLU H 2.820 . 3.840 2.521 2.356 2.804 . 0 0 "[ . 1 . 2]" 1
42 1 6 ARG H 1 6 ARG HB3 2.940 . 4.080 2.964 2.410 3.684 . 0 0 "[ . 1 . 2]" 1
43 1 21 ARG H 1 21 ARG HG3 3.085 . 4.370 3.226 1.992 4.399 0.029 7 0 "[ . 1 . 2]" 1
44 1 20 GLU HA 1 21 ARG H 2.275 . 2.750 2.217 2.085 2.383 . 0 0 "[ . 1 . 2]" 1
45 1 8 GLU H 1 9 TYR H 3.075 . 4.350 2.615 2.496 2.849 . 0 0 "[ . 1 . 2]" 1
46 1 9 TYR H 1 10 GLU H 3.465 . 5.130 2.824 2.730 2.978 . 0 0 "[ . 1 . 2]" 1
47 1 10 GLU H 1 11 VAL H 2.920 . 4.040 2.670 2.581 2.778 . 0 0 "[ . 1 . 2]" 1
48 1 36 ARG H 1 37 LEU H 3.005 . 4.210 2.489 2.360 2.703 . 0 0 "[ . 1 . 2]" 1
49 1 19 ALA H 1 20 GLU H 2.560 . 3.320 2.570 2.386 2.778 . 0 0 "[ . 1 . 2]" 1
50 1 20 GLU H 1 21 ARG H 3.205 . 4.610 4.166 3.106 4.523 . 0 0 "[ . 1 . 2]" 1
51 1 18 VAL H 1 19 ALA H 2.500 . 3.200 2.431 2.235 2.572 . 0 0 "[ . 1 . 2]" 1
52 1 17 GLN H 1 18 VAL H 2.855 . 3.910 2.592 2.440 2.749 . 0 0 "[ . 1 . 2]" 1
53 1 17 GLN H 1 17 GLN QB 2.670 . 3.540 2.459 2.362 2.680 . 0 0 "[ . 1 . 2]" 1
54 1 16 CYS H 1 16 CYS HB2 2.685 . 3.570 2.377 2.211 2.455 . 0 0 "[ . 1 . 2]" 1
55 1 16 CYS H 1 16 CYS HB3 2.685 . 3.570 3.564 3.514 3.586 0.016 11 0 "[ . 1 . 2]" 1
56 1 16 CYS H 1 17 GLN H 2.585 . 3.370 2.598 2.455 2.725 . 0 0 "[ . 1 . 2]" 1
57 1 13 ARG HA 1 16 CYS H 2.940 . 4.080 3.593 3.269 3.956 . 0 0 "[ . 1 . 2]" 1
58 1 15 ARG H 1 15 ARG QB 2.715 . 3.630 2.503 2.417 2.584 . 0 0 "[ . 1 . 2]" 1
59 1 15 ARG H 1 15 ARG HG2 2.990 . 4.180 2.960 2.174 3.611 . 0 0 "[ . 1 . 2]" 1
60 1 15 ARG H 1 16 CYS H 2.710 . 3.620 2.767 2.613 2.884 . 0 0 "[ . 1 . 2]" 1
61 1 48 VAL HA 1 49 ASP H 2.590 . 3.380 2.411 2.076 3.295 . 0 0 "[ . 1 . 2]" 1
62 1 47 ASP HB2 1 48 VAL H 3.650 . 5.500 3.616 2.187 4.564 . 0 0 "[ . 1 . 2]" 1
63 1 47 ASP HB3 1 48 VAL H 3.650 . 5.500 3.467 2.026 4.443 . 0 0 "[ . 1 . 2]" 1
64 1 47 ASP H 1 47 ASP HB2 2.790 . 3.780 2.778 2.356 3.935 0.155 10 0 "[ . 1 . 2]" 1
65 1 47 ASP H 1 47 ASP HB3 2.790 . 3.780 3.234 2.378 3.715 . 0 0 "[ . 1 . 2]" 1
66 1 46 GLU H 1 46 GLU QG 3.120 . 4.440 3.193 1.971 4.293 . 0 0 "[ . 1 . 2]" 1
67 1 46 GLU H 1 46 GLU QB 2.540 . 3.280 2.658 2.259 3.384 0.104 7 0 "[ . 1 . 2]" 1
68 1 46 GLU QB 1 47 ASP H 3.200 . 4.600 3.450 1.971 3.955 . 0 0 "[ . 1 . 2]" 1
69 1 46 GLU QG 1 47 ASP H 3.565 . 5.330 3.819 2.495 4.663 . 0 0 "[ . 1 . 2]" 1
70 1 46 GLU HA 1 47 ASP H 2.555 . 3.310 2.672 2.127 3.410 0.100 3 0 "[ . 1 . 2]" 1
71 1 41 GLU H 1 43 GLY H 3.525 . 5.250 3.678 3.455 4.032 . 0 0 "[ . 1 . 2]" 1
72 1 48 VAL H 1 49 ASP H 3.650 . 5.500 3.493 1.790 4.479 0.010 10 0 "[ . 1 . 2]" 1
73 1 47 ASP H 1 48 VAL H 2.920 . 4.040 2.960 1.812 4.140 0.100 9 0 "[ . 1 . 2]" 1
74 1 46 GLU H 1 47 ASP H 2.935 . 4.070 3.266 1.946 4.092 0.022 11 0 "[ . 1 . 2]" 1
75 1 45 GLY QA 1 46 GLU H 2.480 . 3.160 2.388 2.052 2.869 . 0 0 "[ . 1 . 2]" 1
76 1 45 GLY H 1 46 GLU H 3.320 . 4.840 3.408 2.302 4.428 . 0 0 "[ . 1 . 2]" 1
77 1 44 ARG H 1 45 GLY H 3.080 . 4.360 3.130 2.062 4.396 0.036 10 0 "[ . 1 . 2]" 1
78 1 44 ARG HA 1 45 GLY H 2.630 . 3.460 2.824 2.024 3.501 0.041 12 0 "[ . 1 . 2]" 1
79 1 44 ARG H 1 44 ARG QG 2.895 . 3.990 2.496 1.855 3.993 0.003 14 0 "[ . 1 . 2]" 1
80 1 44 ARG QG 1 45 GLY H 3.260 . 4.720 3.885 2.385 4.494 . 0 0 "[ . 1 . 2]" 1
81 1 44 ARG HB3 1 45 GLY H 3.165 . 4.530 3.806 2.234 4.523 . 0 0 "[ . 1 . 2]" 1
82 1 44 ARG HB2 1 45 GLY H 3.165 . 4.530 3.700 1.976 4.553 0.023 8 0 "[ . 1 . 2]" 1
83 1 42 GLN H 1 43 GLY H 2.775 . 3.750 2.257 2.090 2.505 . 0 0 "[ . 1 . 2]" 1
84 1 42 GLN H 1 42 GLN QG 3.310 . 4.820 3.309 2.012 4.093 . 0 0 "[ . 1 . 2]" 1
85 1 42 GLN H 1 42 GLN HB2 2.755 . 3.710 2.735 2.401 3.713 0.003 5 0 "[ . 1 . 2]" 1
86 1 42 GLN H 1 42 GLN HB3 2.755 . 3.710 2.856 2.256 3.711 0.001 10 0 "[ . 1 . 2]" 1
87 1 32 VAL H 1 32 VAL MG2 2.360 . 2.920 2.112 2.014 2.235 . 0 0 "[ . 1 . 2]" 1
88 1 32 VAL H 1 32 VAL MG1 2.900 . 4.000 3.791 3.768 3.817 . 0 0 "[ . 1 . 2]" 1
89 1 32 VAL H 1 32 VAL HB 2.495 . 3.190 2.555 2.481 2.599 . 0 0 "[ . 1 . 2]" 1
90 1 32 VAL MG2 1 33 CYS H 3.015 . 4.230 3.849 3.677 4.003 . 0 0 "[ . 1 . 2]" 1
91 1 32 VAL MG1 1 33 CYS H 2.845 . 3.890 3.398 3.239 3.613 . 0 0 "[ . 1 . 2]" 1
92 1 32 VAL HB 1 33 CYS H 2.510 . 3.220 2.613 2.449 2.888 . 0 0 "[ . 1 . 2]" 1
93 1 33 CYS H 1 33 CYS HB2 2.760 . 3.720 2.475 2.312 2.701 . 0 0 "[ . 1 . 2]" 1
94 1 33 CYS H 1 33 CYS HB3 2.740 . 3.680 3.599 3.546 3.633 . 0 0 "[ . 1 . 2]" 1
95 1 32 VAL H 1 33 CYS H 2.555 . 3.310 2.739 2.577 2.837 . 0 0 "[ . 1 . 2]" 1
96 1 33 CYS HB2 1 34 GLU H 2.650 . 3.500 2.938 2.342 3.210 . 0 0 "[ . 1 . 2]" 1
97 1 33 CYS HB3 1 34 GLU H 2.840 . 3.880 3.854 3.667 3.895 0.015 8 0 "[ . 1 . 2]" 1
98 1 33 CYS H 1 34 GLU H 2.630 . 3.460 2.615 2.468 2.737 . 0 0 "[ . 1 . 2]" 1
99 1 34 GLU H 1 34 GLU QG 3.005 . 4.210 3.957 3.923 4.011 . 0 0 "[ . 1 . 2]" 1
100 1 26 GLN H 1 26 GLN QB 2.840 . 3.880 2.465 2.324 2.698 . 0 0 "[ . 1 . 2]" 1
101 1 12 CYS H 1 13 ARG H 2.715 . 3.630 2.783 2.641 2.907 . 0 0 "[ . 1 . 2]" 1
102 1 13 ARG H 1 14 LEU H 2.595 . 3.390 2.523 2.356 2.686 . 0 0 "[ . 1 . 2]" 1
103 1 14 LEU H 1 15 ARG H 2.520 . 3.240 2.782 2.687 2.877 . 0 0 "[ . 1 . 2]" 1
104 1 14 LEU H 1 14 LEU HB2 2.720 . 3.640 2.471 2.202 2.555 . 0 0 "[ . 1 . 2]" 1
105 1 14 LEU H 1 14 LEU HB3 2.720 . 3.640 2.827 2.388 3.615 . 0 0 "[ . 1 . 2]" 1
106 1 14 LEU H 1 14 LEU MD2 3.355 . 4.910 3.896 2.595 4.280 . 0 0 "[ . 1 . 2]" 1
107 1 13 ARG HB3 1 14 LEU H 2.950 . 4.100 3.695 3.482 4.098 . 0 0 "[ . 1 . 2]" 1
108 1 13 ARG HB2 1 14 LEU H 2.950 . 4.100 2.677 2.251 4.014 . 0 0 "[ . 1 . 2]" 1
109 1 11 VAL HA 1 14 LEU H 2.905 . 4.010 3.245 2.990 3.428 . 0 0 "[ . 1 . 2]" 1
110 1 11 VAL H 1 12 CYS H 2.375 . 2.950 2.648 2.529 2.800 . 0 0 "[ . 1 . 2]" 1
111 1 7 ALA H 1 8 GLU H 2.615 . 3.430 2.599 2.356 2.851 . 0 0 "[ . 1 . 2]" 1
112 1 6 ARG H 1 7 ALA H 2.595 . 3.390 2.483 2.226 2.688 . 0 0 "[ . 1 . 2]" 1
113 1 21 ARG HA 1 22 GLY H 2.425 . 3.050 2.869 2.160 3.197 0.147 20 0 "[ . 1 . 2]" 1
114 1 21 ARG H 1 22 GLY H 3.650 . 5.500 2.712 1.874 4.435 . 0 0 "[ . 1 . 2]" 1
115 1 23 VAL H 1 23 VAL MG1 2.860 . 3.920 3.276 2.046 3.800 . 0 0 "[ . 1 . 2]" 1
116 1 23 VAL H 1 23 VAL MG2 2.860 . 3.920 2.583 1.904 3.821 . 0 0 "[ . 1 . 2]" 1
117 1 23 VAL H 1 23 VAL HB 2.380 . 2.960 2.583 2.502 2.673 . 0 0 "[ . 1 . 2]" 1
118 1 23 VAL MG1 1 24 GLU H 2.930 . 4.060 3.109 1.993 3.818 . 0 0 "[ . 1 . 2]" 1
119 1 23 VAL MG2 1 24 GLU H 2.930 . 4.060 3.763 3.409 3.913 . 0 0 "[ . 1 . 2]" 1
120 1 24 GLU H 1 24 GLU QG 2.760 . 3.720 2.404 1.966 3.839 0.119 7 0 "[ . 1 . 2]" 1
121 1 24 GLU H 1 24 GLU HB2 2.705 . 3.610 2.694 2.162 3.639 0.029 3 0 "[ . 1 . 2]" 1
122 1 24 GLU H 1 24 GLU HB3 2.705 . 3.610 3.315 2.365 3.620 0.010 1 0 "[ . 1 . 2]" 1
123 1 23 VAL H 1 24 GLU H 2.690 . 3.580 2.669 2.420 2.961 . 0 0 "[ . 1 . 2]" 1
124 1 24 GLU H 1 25 GLN H 2.505 . 3.210 2.585 2.374 2.876 . 0 0 "[ . 1 . 2]" 1
125 1 26 GLN H 1 27 ARG H 3.650 . 5.500 2.623 2.501 2.825 . 0 0 "[ . 1 . 2]" 1
126 1 25 GLN H 1 26 GLN H 2.570 . 3.340 2.656 2.475 2.846 . 0 0 "[ . 1 . 2]" 1
127 1 25 GLN H 1 25 GLN HG2 3.035 . 4.270 2.790 2.083 4.020 . 0 0 "[ . 1 . 2]" 1
128 1 25 GLN H 1 25 GLN HG3 3.035 . 4.270 3.436 2.025 3.910 . 0 0 "[ . 1 . 2]" 1
129 1 25 GLN H 1 25 GLN QB 2.280 . 2.760 2.436 2.321 2.569 . 0 0 "[ . 1 . 2]" 1
130 1 25 GLN QB 1 26 GLN H 2.510 . 3.220 2.485 2.220 2.778 . 0 0 "[ . 1 . 2]" 1
131 1 26 GLN H 1 26 GLN QG 2.580 . 3.360 2.244 1.983 3.422 0.062 7 0 "[ . 1 . 2]" 1
132 1 29 CYS H 1 29 CYS HB2 2.410 . 3.020 2.378 2.250 2.549 . 0 0 "[ . 1 . 2]" 1
133 1 29 CYS HB2 1 30 GLU H 2.795 . 3.790 2.500 2.277 2.798 . 0 0 "[ . 1 . 2]" 1
134 1 30 GLU H 1 30 GLU QG 2.525 . 3.250 2.121 1.921 2.378 . 0 0 "[ . 1 . 2]" 1
135 1 30 GLU H 1 30 GLU HB2 2.710 . 3.620 2.968 2.375 3.642 0.022 13 0 "[ . 1 . 2]" 1
136 1 30 GLU H 1 30 GLU HB3 2.710 . 3.620 3.238 2.532 3.622 0.002 15 0 "[ . 1 . 2]" 1
137 1 29 CYS H 1 30 GLU H 2.505 . 3.210 2.848 2.685 3.074 . 0 0 "[ . 1 . 2]" 1
138 1 30 GLU H 1 31 GLN H 2.570 . 3.340 2.673 2.543 2.847 . 0 0 "[ . 1 . 2]" 1
139 1 31 GLN H 1 32 VAL H 2.515 . 3.230 2.783 2.497 3.043 . 0 0 "[ . 1 . 2]" 1
140 1 8 GLU H 1 8 GLU HG3 2.900 . 4.000 2.742 1.978 3.716 . 0 0 "[ . 1 . 2]" 1
141 1 31 GLN H 1 31 GLN QG 3.050 . 4.300 3.219 2.167 4.059 . 0 0 "[ . 1 . 2]" 1
142 1 31 GLN H 1 31 GLN QB 2.560 . 3.320 2.333 2.194 2.496 . 0 0 "[ . 1 . 2]" 1
143 1 31 GLN QG 1 32 VAL H 3.135 . 4.470 3.731 3.162 4.215 . 0 0 "[ . 1 . 2]" 1
144 1 31 GLN QB 1 32 VAL H 2.775 . 3.750 2.402 2.147 2.699 . 0 0 "[ . 1 . 2]" 1
145 1 28 LYS QB 1 29 CYS H 2.465 . 3.130 2.545 2.246 2.836 . 0 0 "[ . 1 . 2]" 1
146 1 28 LYS H 1 28 LYS QB 2.320 . 2.840 2.438 2.322 2.539 . 0 0 "[ . 1 . 2]" 1
147 1 28 LYS H 1 28 LYS QD 3.650 . 5.500 3.743 3.292 4.489 . 0 0 "[ . 1 . 2]" 1
148 1 28 LYS H 1 28 LYS HG2 2.995 . 4.190 3.027 2.192 3.887 . 0 0 "[ . 1 . 2]" 1
149 1 28 LYS H 1 28 LYS HG3 2.995 . 4.190 3.004 2.184 3.848 . 0 0 "[ . 1 . 2]" 1
150 1 28 LYS H 1 29 CYS H 2.715 . 3.630 2.639 2.419 2.762 . 0 0 "[ . 1 . 2]" 1
151 1 27 ARG H 1 27 ARG QD 3.140 . 4.480 4.039 3.526 4.548 0.068 15 0 "[ . 1 . 2]" 1
152 1 27 ARG H 1 27 ARG QG 3.025 . 4.250 2.774 2.139 4.042 . 0 0 "[ . 1 . 2]" 1
153 1 27 ARG H 1 28 LYS H 2.585 . 3.370 2.716 2.570 2.919 . 0 0 "[ . 1 . 2]" 1
154 1 2 ARG H 1 2 ARG QD 3.650 . 5.500 4.265 3.627 4.908 . 0 0 "[ . 1 . 2]" 1
155 1 1 PCA HA 1 2 ARG H 2.660 . 3.520 2.880 2.095 3.521 0.001 10 0 "[ . 1 . 2]" 1
156 1 2 ARG H 1 2 ARG HB2 2.960 . 4.120 3.033 2.401 3.748 . 0 0 "[ . 1 . 2]" 1
157 1 2 ARG H 1 2 ARG HB3 2.960 . 4.120 3.191 2.468 4.090 . 0 0 "[ . 1 . 2]" 1
158 1 2 ARG H 1 2 ARG QG 3.215 . 4.630 3.054 1.994 4.506 . 0 0 "[ . 1 . 2]" 1
159 1 3 GLY H 1 4 SER H 3.000 . 4.200 2.974 2.158 4.272 0.072 18 0 "[ . 1 . 2]" 1
160 1 37 LEU H 1 37 LEU MD1 3.110 . 4.420 3.725 2.373 4.095 . 0 0 "[ . 1 . 2]" 1
161 1 37 LEU H 1 37 LEU MD2 3.110 . 4.420 2.857 2.304 4.228 . 0 0 "[ . 1 . 2]" 1
162 1 41 GLU H 1 41 GLU HB2 2.985 . 4.170 2.843 2.381 3.786 . 0 0 "[ . 1 . 2]" 1
163 1 41 GLU H 1 41 GLU HB3 2.985 . 4.170 3.379 2.714 3.661 . 0 0 "[ . 1 . 2]" 1
164 1 41 GLU H 1 41 GLU QG 2.550 . 3.300 2.235 1.850 2.540 . 0 0 "[ . 1 . 2]" 1
165 1 40 ARG H 1 40 ARG QG 3.005 . 4.210 3.152 2.269 4.096 . 0 0 "[ . 1 . 2]" 1
166 1 38 ARG H 1 38 ARG HG2 3.445 . 5.090 3.870 2.219 4.591 . 0 0 "[ . 1 . 2]" 1
167 1 38 ARG H 1 38 ARG HG3 3.445 . 5.090 3.771 2.066 4.507 . 0 0 "[ . 1 . 2]" 1
168 1 37 LEU H 1 38 ARG H 2.630 . 3.460 2.587 2.404 2.768 . 0 0 "[ . 1 . 2]" 1
169 1 39 GLU H 1 39 GLU HG2 2.920 . 4.040 2.765 1.894 3.686 . 0 0 "[ . 1 . 2]" 1
170 1 39 GLU H 1 39 GLU HG3 2.920 . 4.040 2.846 1.960 3.780 . 0 0 "[ . 1 . 2]" 1
171 1 39 GLU H 1 39 GLU HB2 2.780 . 3.760 2.626 2.337 3.673 . 0 0 "[ . 1 . 2]" 1
172 1 39 GLU H 1 39 GLU HB3 2.780 . 3.760 3.493 2.636 3.633 . 0 0 "[ . 1 . 2]" 1
173 1 35 GLU H 1 35 GLU QB 2.895 . 3.990 2.474 2.349 2.715 . 0 0 "[ . 1 . 2]" 1
174 1 35 GLU H 1 35 GLU QG 2.470 . 3.140 2.251 1.944 2.462 . 0 0 "[ . 1 . 2]" 1
175 1 9 TYR HA 1 9 TYR QD 2.505 . 3.210 2.810 2.527 3.097 . 0 0 "[ . 1 . 2]" 1
176 1 9 TYR HA 1 9 TYR QE 3.390 . 4.980 4.659 4.501 4.844 . 0 0 "[ . 1 . 2]" 1
177 1 9 TYR QE 1 33 CYS HB3 3.010 . 4.220 4.161 3.675 4.275 0.055 18 0 "[ . 1 . 2]" 1
178 1 9 TYR QE 1 37 LEU HB2 3.535 . 5.270 3.964 3.013 4.276 . 0 0 "[ . 1 . 2]" 1
179 1 9 TYR QE 1 37 LEU HB3 3.535 . 5.270 5.079 4.316 5.332 0.062 4 0 "[ . 1 . 2]" 1
180 1 9 TYR QE 1 37 LEU MD1 3.650 . 5.500 4.533 2.961 5.340 . 0 0 "[ . 1 . 2]" 1
181 1 9 TYR QD 1 37 LEU MD1 2.835 . 3.870 3.279 1.808 3.903 0.033 10 0 "[ . 1 . 2]" 1
182 1 9 TYR QD 1 37 LEU MD2 2.835 . 3.870 2.472 1.888 3.615 . 0 0 "[ . 1 . 2]" 1
183 1 9 TYR QE 1 37 LEU MD2 3.650 . 5.500 4.026 2.807 5.200 . 0 0 "[ . 1 . 2]" 1
184 1 9 TYR QD 1 37 LEU HA 3.650 . 5.500 5.368 5.054 5.549 0.049 14 0 "[ . 1 . 2]" 1
185 1 9 TYR QD 1 37 LEU HG 2.875 . 3.950 2.745 2.023 3.987 0.037 2 0 "[ . 1 . 2]" 1
186 1 9 TYR QE 1 37 LEU HG 3.450 . 5.100 4.230 3.589 5.245 0.145 16 0 "[ . 1 . 2]" 1
187 1 13 ARG HB3 1 13 ARG HE 3.530 . 5.260 2.641 2.035 3.067 . 0 0 "[ . 1 . 2]" 1
188 1 13 ARG HA 1 13 ARG HE 3.650 . 5.500 4.325 3.970 4.811 . 0 0 "[ . 1 . 2]" 1
189 1 13 ARG HB2 1 13 ARG HE 3.530 . 5.260 3.332 2.028 3.960 . 0 0 "[ . 1 . 2]" 1
190 1 21 ARG QB 1 21 ARG HE 3.535 . 5.270 2.435 1.921 4.052 . 0 0 "[ . 1 . 2]" 1
191 1 13 ARG HA 1 16 CYS HB3 3.290 . 4.780 4.734 4.438 4.850 0.070 2 0 "[ . 1 . 2]" 1
192 1 37 LEU HB3 1 37 LEU MD1 2.610 . 3.420 2.429 2.036 3.225 . 0 0 "[ . 1 . 2]" 1
193 1 37 LEU HB2 1 37 LEU MD1 2.610 . 3.420 2.922 2.305 3.178 . 0 0 "[ . 1 . 2]" 1
194 1 37 LEU HA 1 37 LEU MD1 2.845 . 3.890 2.383 2.054 3.581 . 0 0 "[ . 1 . 2]" 1
195 1 37 LEU HA 1 37 LEU MD2 2.845 . 3.890 2.450 1.931 3.681 . 0 0 "[ . 1 . 2]" 1
196 1 37 LEU HB3 1 37 LEU MD2 2.610 . 3.420 2.955 2.146 3.230 . 0 0 "[ . 1 . 2]" 1
197 1 9 TYR HA 1 37 LEU MD1 3.650 . 5.500 4.200 2.809 5.000 . 0 0 "[ . 1 . 2]" 1
198 1 9 TYR HA 1 37 LEU MD2 3.650 . 5.500 3.301 2.481 4.594 . 0 0 "[ . 1 . 2]" 1
199 1 9 TYR HB2 1 37 LEU MD2 3.190 . 4.580 2.222 1.885 3.107 . 0 0 "[ . 1 . 2]" 1
200 1 9 TYR HB3 1 37 LEU MD2 3.190 . 4.580 3.629 3.290 4.468 . 0 0 "[ . 1 . 2]" 1
201 1 9 TYR HB2 1 37 LEU MD1 3.190 . 4.580 2.516 1.949 3.036 . 0 0 "[ . 1 . 2]" 1
202 1 9 TYR HB3 1 37 LEU MD1 3.190 . 4.580 3.575 2.995 4.333 . 0 0 "[ . 1 . 2]" 1
203 1 37 LEU MD1 1 40 ARG H 3.650 . 5.500 4.826 4.265 5.675 0.175 4 0 "[ . 1 . 2]" 1
204 1 37 LEU MD2 1 40 ARG H 3.650 . 5.500 4.984 4.125 5.678 0.178 2 0 "[ . 1 . 2]" 1
205 1 9 TYR H 1 37 LEU MD2 3.650 . 5.500 3.384 2.674 4.425 . 0 0 "[ . 1 . 2]" 1
206 1 9 TYR H 1 37 LEU MD1 3.650 . 5.500 3.697 3.126 4.396 . 0 0 "[ . 1 . 2]" 1
207 1 9 TYR QD 1 10 GLU QG 2.705 . 3.610 2.451 2.190 3.103 . 0 0 "[ . 1 . 2]" 1
208 1 9 TYR QD 1 10 GLU HA 2.960 . 4.120 3.262 2.688 3.615 . 0 0 "[ . 1 . 2]" 1
209 1 10 GLU HA 1 10 GLU QG 2.645 . 3.490 2.611 2.294 2.959 . 0 0 "[ . 1 . 2]" 1
210 1 9 TYR QE 1 10 GLU HA 3.650 . 5.500 4.462 4.263 4.660 . 0 0 "[ . 1 . 2]" 1
211 1 9 TYR QE 1 10 GLU QB 3.650 . 5.500 5.547 5.367 5.643 0.143 14 0 "[ . 1 . 2]" 1
212 1 9 TYR QE 1 10 GLU QG 3.650 . 5.500 4.005 3.502 4.893 . 0 0 "[ . 1 . 2]" 1
213 1 9 TYR QD 1 10 GLU QB 3.650 . 5.500 4.136 3.950 4.361 . 0 0 "[ . 1 . 2]" 1
214 1 9 TYR QD 1 34 GLU H 3.600 . 5.400 4.147 3.727 5.129 . 0 0 "[ . 1 . 2]" 1
215 1 9 TYR QE 1 34 GLU H 2.905 . 4.010 3.130 2.657 4.019 0.009 16 0 "[ . 1 . 2]" 1
216 1 9 TYR H 1 9 TYR QD 3.115 . 4.430 4.150 4.055 4.212 . 0 0 "[ . 1 . 2]" 1
217 1 9 TYR QD 1 10 GLU H 2.910 . 4.020 3.134 3.021 3.340 . 0 0 "[ . 1 . 2]" 1
218 1 9 TYR QD 1 11 VAL H 3.650 . 5.500 5.359 5.140 5.519 0.019 12 0 "[ . 1 . 2]" 1
219 1 9 TYR QD 1 37 LEU H 3.650 . 5.500 4.407 4.081 4.664 . 0 0 "[ . 1 . 2]" 1
220 1 9 TYR HA 1 12 CYS HB2 3.055 . 4.310 3.472 2.985 3.977 . 0 0 "[ . 1 . 2]" 1
221 1 9 TYR HA 1 12 CYS HB3 3.055 . 4.310 2.811 2.520 3.177 . 0 0 "[ . 1 . 2]" 1
222 1 13 ARG HA 1 16 CYS HB2 3.290 . 4.780 3.104 2.776 3.609 . 0 0 "[ . 1 . 2]" 1
223 1 32 VAL HA 1 32 VAL MG2 2.355 . 2.910 2.371 2.332 2.459 . 0 0 "[ . 1 . 2]" 1
224 1 32 VAL HA 1 32 VAL MG1 2.530 . 3.260 2.457 2.417 2.501 . 0 0 "[ . 1 . 2]" 1
225 1 23 VAL HA 1 23 VAL MG1 2.790 . 3.780 2.659 2.347 3.248 . 0 0 "[ . 1 . 2]" 1
226 1 23 VAL HA 1 23 VAL MG2 2.790 . 3.780 2.404 2.358 2.484 . 0 0 "[ . 1 . 2]" 1
227 1 11 VAL HA 1 11 VAL MG2 2.580 . 3.360 2.387 2.340 2.426 . 0 0 "[ . 1 . 2]" 1
228 1 11 VAL HA 1 11 VAL MG1 2.580 . 3.360 2.445 2.375 2.495 . 0 0 "[ . 1 . 2]" 1
229 1 18 VAL HA 1 18 VAL MG1 2.440 . 3.080 2.582 2.384 3.190 0.110 20 0 "[ . 1 . 2]" 1
230 1 18 VAL HA 1 18 VAL MG2 2.440 . 3.080 2.387 2.354 2.436 . 0 0 "[ . 1 . 2]" 1
231 1 14 LEU HB3 1 14 LEU MD1 2.995 . 4.190 2.957 2.367 3.211 . 0 0 "[ . 1 . 2]" 1
232 1 14 LEU HB3 1 14 LEU MD2 2.995 . 4.190 2.368 2.272 3.218 . 0 0 "[ . 1 . 2]" 1
233 1 14 LEU HB2 1 14 LEU MD2 2.995 . 4.190 2.595 2.344 3.208 . 0 0 "[ . 1 . 2]" 1
234 1 14 LEU HB2 1 14 LEU MD1 2.995 . 4.190 2.405 2.305 3.210 . 0 0 "[ . 1 . 2]" 1
235 1 26 GLN QB 1 26 GLN HE21 3.020 . 4.240 3.764 2.902 3.983 . 0 0 "[ . 1 . 2]" 1
236 1 26 GLN QB 1 26 GLN HE22 3.020 . 4.240 4.110 3.766 4.329 0.089 9 0 "[ . 1 . 2]" 1
237 1 21 ARG HA 1 26 GLN HE22 3.220 . 4.640 3.224 2.306 4.642 0.002 2 0 "[ . 1 . 2]" 1
238 1 9 TYR QE 1 33 CYS HA 3.650 . 5.500 5.303 4.784 5.513 0.013 7 0 "[ . 1 . 2]" 1
239 1 21 ARG HA 1 26 GLN HE21 3.220 . 4.640 2.865 2.079 4.222 . 0 0 "[ . 1 . 2]" 1
240 1 30 GLU HA 1 33 CYS H 2.780 . 3.760 3.633 2.898 3.808 0.048 18 0 "[ . 1 . 2]" 1
241 1 25 GLN QB 1 25 GLN HE21 3.650 . 5.500 3.163 1.923 4.017 . 0 0 "[ . 1 . 2]" 1
242 1 25 GLN QB 1 25 GLN HE22 3.650 . 5.500 3.923 3.264 4.474 . 0 0 "[ . 1 . 2]" 1
243 1 28 LYS QB 1 28 LYS QD 2.705 . 3.610 2.251 2.098 2.371 . 0 0 "[ . 1 . 2]" 1
244 1 26 GLN HA 1 26 GLN QG 2.845 . 3.890 2.612 2.327 3.218 . 0 0 "[ . 1 . 2]" 1
245 1 27 ARG HA 1 27 ARG QD 3.215 . 4.630 3.545 1.967 4.213 . 0 0 "[ . 1 . 2]" 1
246 1 27 ARG HB2 1 27 ARG QD 2.815 . 3.830 2.659 2.223 3.495 . 0 0 "[ . 1 . 2]" 1
247 1 27 ARG HB3 1 27 ARG QD 2.815 . 3.830 2.544 2.307 3.470 . 0 0 "[ . 1 . 2]" 1
248 1 30 GLU HA 1 30 GLU QG 2.975 . 4.150 2.804 2.336 3.367 . 0 0 "[ . 1 . 2]" 1
249 1 31 GLN QB 1 31 GLN QG 2.280 . 2.760 2.057 1.986 2.093 . 0 0 "[ . 1 . 2]" 1
250 1 34 GLU HA 1 34 GLU QG 2.840 . 3.880 2.415 2.279 2.954 . 0 0 "[ . 1 . 2]" 1
251 1 40 ARG HA 1 40 ARG QG 2.985 . 4.170 2.764 2.307 3.116 . 0 0 "[ . 1 . 2]" 1
252 1 40 ARG H 1 40 ARG QD 3.290 . 4.780 3.895 2.339 4.790 0.010 6 0 "[ . 1 . 2]" 1
253 1 28 LYS HA 1 28 LYS QE 3.650 . 5.500 4.329 3.751 5.042 . 0 0 "[ . 1 . 2]" 1
254 1 28 LYS QB 1 28 LYS QE 3.650 . 5.500 3.405 1.960 3.857 . 0 0 "[ . 1 . 2]" 1
255 1 9 TYR QE 1 13 ARG HD3 2.895 . 3.990 3.471 2.270 3.881 . 0 0 "[ . 1 . 2]" 1
256 1 9 TYR QE 1 13 ARG HD2 2.895 . 3.990 2.682 2.092 3.857 . 0 0 "[ . 1 . 2]" 1
257 1 17 GLN QB 1 17 GLN HE21 3.650 . 5.500 2.920 1.781 3.804 0.019 7 0 "[ . 1 . 2]" 1
258 1 17 GLN QB 1 17 GLN HE22 3.650 . 5.500 3.700 3.209 4.099 . 0 0 "[ . 1 . 2]" 1
259 1 36 ARG HE 1 37 LEU HG 3.650 . 5.500 5.378 4.573 5.580 0.080 7 0 "[ . 1 . 2]" 1
260 1 26 GLN HA 1 29 CYS HB2 2.845 . 3.890 2.434 2.226 2.586 . 0 0 "[ . 1 . 2]" 1
261 1 26 GLN HA 1 29 CYS HB3 2.845 . 3.890 3.939 3.900 3.991 0.101 3 0 "[ . 1 . 2]" 1
262 1 30 GLU HA 1 33 CYS HB2 2.865 . 3.930 2.920 2.315 3.340 . 0 0 "[ . 1 . 2]" 1
263 1 30 GLU HA 1 33 CYS HB3 3.385 . 4.970 4.513 3.843 4.963 . 0 0 "[ . 1 . 2]" 1
264 1 6 ARG HA 1 9 TYR HB2 2.845 . 3.890 2.680 2.182 3.283 . 0 0 "[ . 1 . 2]" 1
265 1 6 ARG HA 1 9 TYR HB3 2.845 . 3.890 2.281 1.996 2.763 . 0 0 "[ . 1 . 2]" 1
266 1 38 ARG HA 1 38 ARG QD 2.955 . 4.110 3.391 1.928 4.160 0.050 18 0 "[ . 1 . 2]" 1
267 1 11 VAL HA 1 14 LEU MD1 3.650 . 5.500 4.071 2.114 4.918 . 0 0 "[ . 1 . 2]" 1
268 1 11 VAL HA 1 14 LEU MD2 3.650 . 5.500 3.357 2.763 4.426 . 0 0 "[ . 1 . 2]" 1
269 1 6 ARG HA 1 9 TYR QD 2.955 . 4.110 3.848 3.529 4.146 0.036 7 0 "[ . 1 . 2]" 1
270 1 9 TYR QD 1 34 GLU HA 3.065 . 4.330 2.988 2.601 3.864 . 0 0 "[ . 1 . 2]" 1
271 1 9 TYR QE 1 34 GLU HA 2.450 . 3.100 2.328 1.837 2.924 . 0 0 "[ . 1 . 2]" 1
272 1 34 GLU HA 1 37 LEU MD1 3.190 . 4.580 4.187 2.977 4.649 0.069 17 0 "[ . 1 . 2]" 1
273 1 34 GLU HA 1 37 LEU MD2 3.190 . 4.580 3.461 2.978 4.586 0.006 14 0 "[ . 1 . 2]" 1
274 1 18 VAL HB 1 19 ALA MB 3.650 . 5.500 4.145 3.574 5.440 . 0 0 "[ . 1 . 2]" 1
275 1 27 ARG HB2 1 27 ARG HE 3.210 . 4.620 3.784 2.337 4.613 . 0 0 "[ . 1 . 2]" 1
276 1 27 ARG HB3 1 27 ARG HE 3.210 . 4.620 3.946 2.322 4.426 . 0 0 "[ . 1 . 2]" 1
277 1 15 ARG QB 1 16 CYS H 2.430 . 3.060 2.452 2.218 2.881 . 0 0 "[ . 1 . 2]" 1
278 1 14 LEU HB3 1 15 ARG H 2.815 . 3.830 2.830 2.282 3.716 . 0 0 "[ . 1 . 2]" 1
279 1 15 ARG H 1 15 ARG HG3 2.990 . 4.180 2.833 2.107 3.748 . 0 0 "[ . 1 . 2]" 1
280 1 15 ARG H 1 15 ARG QD 3.300 . 4.800 3.676 3.175 4.204 . 0 0 "[ . 1 . 2]" 1
281 1 15 ARG QB 1 15 ARG HE 3.150 . 4.500 3.640 1.848 3.973 . 0 0 "[ . 1 . 2]" 1
282 1 6 ARG HA 1 6 ARG QG 3.015 . 4.230 2.741 2.328 3.375 . 0 0 "[ . 1 . 2]" 1
283 1 15 ARG QB 1 15 ARG QD 2.845 . 3.890 2.248 2.067 2.408 . 0 0 "[ . 1 . 2]" 1
284 1 15 ARG HA 1 15 ARG QD 3.020 . 4.240 3.230 1.946 4.040 . 0 0 "[ . 1 . 2]" 1
285 1 3 GLY QA 1 4 SER H 2.610 . 3.420 2.493 2.084 2.902 . 0 0 "[ . 1 . 2]" 1
286 1 15 ARG HA 1 15 ARG HE 3.650 . 5.500 4.803 4.600 5.122 . 0 0 "[ . 1 . 2]" 1
287 1 21 ARG QB 1 21 ARG QD 2.885 . 3.970 2.415 2.277 2.862 . 0 0 "[ . 1 . 2]" 1
288 1 6 ARG HB2 1 6 ARG HE 3.320 . 4.840 3.313 1.811 4.565 . 0 0 "[ . 1 . 2]" 1
289 1 6 ARG HB3 1 6 ARG HE 3.320 . 4.840 3.548 2.207 4.454 . 0 0 "[ . 1 . 2]" 1
290 1 6 ARG H 1 6 ARG QD 3.650 . 5.500 4.221 3.190 4.820 . 0 0 "[ . 1 . 2]" 1
291 1 21 ARG H 1 21 ARG QD 3.650 . 5.500 3.921 2.065 4.467 . 0 0 "[ . 1 . 2]" 1
292 1 6 ARG HA 1 6 ARG HE 3.650 . 5.500 4.664 3.963 5.110 . 0 0 "[ . 1 . 2]" 1
293 1 38 ARG H 1 39 GLU H 2.955 . 4.110 2.713 2.508 2.902 . 0 0 "[ . 1 . 2]" 1
294 1 40 ARG HA 1 40 ARG HE 3.650 . 5.500 4.039 1.879 5.164 . 0 0 "[ . 1 . 2]" 1
295 1 27 ARG HA 1 27 ARG HE 3.650 . 5.500 4.576 3.037 5.315 . 0 0 "[ . 1 . 2]" 1
296 1 8 GLU HG3 1 9 TYR H 3.650 . 5.500 4.458 3.827 5.157 . 0 0 "[ . 1 . 2]" 1
297 1 38 ARG HA 1 38 ARG HE 3.650 . 5.500 4.549 1.816 5.137 . 0 0 "[ . 1 . 2]" 1
298 1 38 ARG QB 1 38 ARG HE 3.650 . 5.500 3.291 1.772 4.011 0.028 14 0 "[ . 1 . 2]" 1
299 1 38 ARG H 1 38 ARG QB 2.680 . 3.560 2.325 2.142 2.658 . 0 0 "[ . 1 . 2]" 1
300 1 38 ARG H 1 38 ARG QD 3.160 . 4.520 4.049 3.201 4.567 0.047 20 0 "[ . 1 . 2]" 1
301 1 2 ARG HB2 1 2 ARG HE 3.650 . 5.500 3.467 1.945 4.648 . 0 0 "[ . 1 . 2]" 1
302 1 2 ARG HB3 1 2 ARG HE 3.650 . 5.500 3.320 2.020 4.630 . 0 0 "[ . 1 . 2]" 1
303 1 2 ARG HA 1 2 ARG HE 3.650 . 5.500 4.559 3.072 5.106 . 0 0 "[ . 1 . 2]" 1
304 1 21 ARG HA 1 21 ARG HE 3.650 . 5.500 4.385 3.437 4.948 . 0 0 "[ . 1 . 2]" 1
305 1 44 ARG HA 1 44 ARG HE 3.650 . 5.500 4.425 2.003 5.290 . 0 0 "[ . 1 . 2]" 1
306 1 44 ARG H 1 44 ARG QD 2.910 . 4.020 3.853 2.475 4.130 0.110 13 0 "[ . 1 . 2]" 1
307 1 14 LEU HB2 1 15 ARG H 2.815 . 3.830 3.492 2.615 3.851 0.021 20 0 "[ . 1 . 2]" 1
308 1 37 LEU HA 1 40 ARG H 2.975 . 4.150 3.163 2.723 3.715 . 0 0 "[ . 1 . 2]" 1
309 1 10 GLU HA 1 13 ARG HG2 3.650 . 5.500 4.054 2.034 4.814 . 0 0 "[ . 1 . 2]" 1
310 1 10 GLU HA 1 13 ARG HG3 3.650 . 5.500 2.977 2.404 3.551 . 0 0 "[ . 1 . 2]" 1
311 1 11 VAL HA 1 14 LEU HB2 3.025 . 4.250 2.807 2.176 3.267 . 0 0 "[ . 1 . 2]" 1
312 1 11 VAL HA 1 14 LEU HB3 3.025 . 4.250 2.795 2.117 4.008 . 0 0 "[ . 1 . 2]" 1
313 1 17 GLN HA 1 26 GLN HE21 2.880 . 3.960 2.666 1.818 3.853 . 0 0 "[ . 1 . 2]" 1
314 1 8 GLU HA 1 11 VAL H 3.025 . 4.250 3.481 3.096 4.036 . 0 0 "[ . 1 . 2]" 1
315 1 34 GLU HA 1 37 LEU H 2.825 . 3.850 3.151 2.991 3.346 . 0 0 "[ . 1 . 2]" 1
316 1 11 VAL HA 1 15 ARG H 3.345 . 4.890 3.927 3.750 4.140 . 0 0 "[ . 1 . 2]" 1
317 1 6 ARG HA 1 9 TYR H 2.900 . 4.000 3.147 2.899 3.477 . 0 0 "[ . 1 . 2]" 1
318 1 23 VAL HA 1 25 GLN H 3.420 . 5.040 4.318 4.054 4.571 . 0 0 "[ . 1 . 2]" 1
319 1 23 VAL HA 1 27 ARG H 3.545 . 5.290 4.092 3.677 4.506 . 0 0 "[ . 1 . 2]" 1
320 1 4 SER HB2 1 6 ARG H 3.090 . 4.380 4.235 3.637 4.438 0.058 14 0 "[ . 1 . 2]" 1
321 1 4 SER HB3 1 6 ARG H 3.090 . 4.380 3.656 3.119 4.180 . 0 0 "[ . 1 . 2]" 1
322 1 26 GLN QB 1 27 ARG H 2.845 . 3.890 2.600 2.406 2.799 . 0 0 "[ . 1 . 2]" 1
323 1 18 VAL H 1 19 ALA MB 3.110 . 4.420 4.172 3.962 4.336 . 0 0 "[ . 1 . 2]" 1
324 1 35 GLU H 1 36 ARG H 2.730 . 3.660 2.652 2.511 2.849 . 0 0 "[ . 1 . 2]" 1
325 1 9 TYR QD 1 33 CYS HA 3.605 . 5.410 4.589 4.286 4.971 . 0 0 "[ . 1 . 2]" 1
326 1 17 GLN HA 1 26 GLN HE22 2.880 . 3.960 2.725 1.821 3.905 . 0 0 "[ . 1 . 2]" 1
327 1 14 LEU H 1 14 LEU MD1 3.355 . 4.910 3.965 3.580 4.131 . 0 0 "[ . 1 . 2]" 1
328 1 36 ARG HA 1 36 ARG HD2 3.370 . 4.940 4.723 3.426 4.897 . 0 0 "[ . 1 . 2]" 1
329 1 36 ARG HA 1 36 ARG HD3 3.370 . 4.940 4.428 4.141 4.830 . 0 0 "[ . 1 . 2]" 1
330 1 40 ARG HA 1 40 ARG QD 3.255 . 4.710 2.758 1.881 4.267 . 0 0 "[ . 1 . 2]" 1
331 1 37 LEU HB2 1 37 LEU MD2 2.610 . 3.420 2.574 2.391 3.179 . 0 0 "[ . 1 . 2]" 1
332 1 2 ARG H 1 2 ARG QB 2.575 . 3.350 2.625 2.279 3.371 0.021 2 0 "[ . 1 . 2]" 1
333 1 2 ARG QB 1 3 GLY H 3.100 . 4.400 3.171 1.896 4.009 . 0 0 "[ . 1 . 2]" 1
334 1 4 SER H 1 4 SER QB 2.430 . 3.060 2.444 2.266 2.595 . 0 0 "[ . 1 . 2]" 1
335 1 4 SER QB 1 7 ALA H 2.695 . 3.590 2.877 2.580 3.188 . 0 0 "[ . 1 . 2]" 1
336 1 4 SER QB 1 7 ALA MB 2.625 . 3.450 2.281 1.840 3.234 . 0 0 "[ . 1 . 2]" 1
337 1 5 PRO QB 1 6 ARG H 2.950 . 4.100 2.888 2.298 3.343 . 0 0 "[ . 1 . 2]" 1
338 1 5 PRO QB 1 37 LEU QD 2.690 . 3.580 2.085 1.854 2.564 . 0 0 "[ . 1 . 2]" 1
339 1 5 PRO QG 1 6 ARG H 2.770 . 3.740 2.880 2.268 3.777 0.037 12 0 "[ . 1 . 2]" 1
340 1 6 ARG H 1 6 ARG QB 2.590 . 3.380 2.466 2.218 2.681 . 0 0 "[ . 1 . 2]" 1
341 1 6 ARG H 1 37 LEU QD 3.620 . 5.440 3.498 3.041 3.987 . 0 0 "[ . 1 . 2]" 1
342 1 6 ARG HA 1 9 TYR QB 2.480 . 3.160 2.152 1.868 2.604 . 0 0 "[ . 1 . 2]" 1
343 1 6 ARG HA 1 37 LEU QD 2.880 . 3.960 2.515 2.027 3.245 . 0 0 "[ . 1 . 2]" 1
344 1 6 ARG QB 1 6 ARG HE 2.930 . 4.060 2.853 1.793 4.015 0.007 8 0 "[ . 1 . 2]" 1
345 1 6 ARG QB 1 7 ALA H 2.770 . 3.740 3.058 2.531 3.729 . 0 0 "[ . 1 . 2]" 1
346 1 8 GLU H 1 8 GLU QG 2.575 . 3.350 2.220 1.958 3.385 0.035 4 0 "[ . 1 . 2]" 1
347 1 8 GLU HA 1 8 GLU QG 2.735 . 3.670 2.620 2.350 3.014 . 0 0 "[ . 1 . 2]" 1
348 1 8 GLU HA 1 11 VAL QG 2.750 . 3.700 2.953 2.350 3.703 0.003 16 0 "[ . 1 . 2]" 1
349 1 8 GLU QG 1 9 TYR H 3.270 . 4.740 3.996 3.672 4.577 . 0 0 "[ . 1 . 2]" 1
350 1 9 TYR H 1 9 TYR QB 2.360 . 2.920 2.206 2.127 2.262 . 0 0 "[ . 1 . 2]" 1
351 1 9 TYR H 1 37 LEU QD 3.140 . 4.480 3.090 2.558 3.591 . 0 0 "[ . 1 . 2]" 1
352 1 9 TYR HA 1 12 CYS QB 2.780 . 3.760 2.694 2.429 3.037 . 0 0 "[ . 1 . 2]" 1
353 1 9 TYR QB 1 37 LEU QD 2.410 . 3.020 1.988 1.824 2.184 . 0 0 "[ . 1 . 2]" 1
354 1 9 TYR QD 1 37 LEU QB 3.525 . 5.250 3.337 2.943 3.677 . 0 0 "[ . 1 . 2]" 1
355 1 9 TYR QE 1 13 ARG QD 2.615 . 3.430 2.531 2.068 2.783 . 0 0 "[ . 1 . 2]" 1
356 1 9 TYR QE 1 34 GLU QB 2.740 . 3.680 2.169 1.861 3.147 . 0 0 "[ . 1 . 2]" 1
357 1 9 TYR QE 1 37 LEU QB 3.195 . 4.590 3.827 2.962 4.103 . 0 0 "[ . 1 . 2]" 1
358 1 9 TYR QE 1 37 LEU QD 3.010 . 4.220 3.664 2.609 4.149 . 0 0 "[ . 1 . 2]" 1
359 1 10 GLU H 1 11 VAL QG 3.505 . 5.210 4.077 3.922 4.213 . 0 0 "[ . 1 . 2]" 1
360 1 10 GLU H 1 37 LEU QD 3.620 . 5.440 4.669 4.396 5.065 . 0 0 "[ . 1 . 2]" 1
361 1 10 GLU HA 1 13 ARG QB 3.090 . 4.380 3.065 2.595 4.250 . 0 0 "[ . 1 . 2]" 1
362 1 10 GLU HA 1 13 ARG QG 3.275 . 4.750 2.740 2.021 3.154 . 0 0 "[ . 1 . 2]" 1
363 1 11 VAL H 1 11 VAL QG 2.435 . 3.070 2.138 2.046 2.239 . 0 0 "[ . 1 . 2]" 1
364 1 11 VAL HA 1 11 VAL QG 2.340 . 2.880 2.150 2.132 2.163 . 0 0 "[ . 1 . 2]" 1
365 1 11 VAL HA 1 14 LEU QD 2.930 . 4.060 2.791 2.110 3.268 . 0 0 "[ . 1 . 2]" 1
366 1 11 VAL QG 1 12 CYS H 2.835 . 3.870 3.217 3.102 3.346 . 0 0 "[ . 1 . 2]" 1
367 1 11 VAL QG 1 15 ARG H 3.170 . 4.540 3.736 3.457 4.005 . 0 0 "[ . 1 . 2]" 1
368 1 11 VAL QG 1 15 ARG QD 2.910 . 4.020 3.235 2.627 3.726 . 0 0 "[ . 1 . 2]" 1
369 1 11 VAL QG 1 15 ARG HE 3.070 . 4.340 2.766 2.114 4.321 . 0 0 "[ . 1 . 2]" 1
370 1 12 CYS H 1 12 CYS QB 2.305 . 2.810 2.207 2.182 2.243 . 0 0 "[ . 1 . 2]" 1
371 1 12 CYS QB 1 13 ARG H 2.520 . 3.240 2.517 2.360 2.761 . 0 0 "[ . 1 . 2]" 1
372 1 13 ARG H 1 13 ARG QB 2.560 . 3.320 2.519 2.332 2.682 . 0 0 "[ . 1 . 2]" 1
373 1 13 ARG H 1 13 ARG QG 2.800 . 3.800 2.099 1.841 2.327 . 0 0 "[ . 1 . 2]" 1
374 1 13 ARG HA 1 13 ARG QG 2.700 . 3.600 2.650 2.426 3.375 . 0 0 "[ . 1 . 2]" 1
375 1 13 ARG HA 1 13 ARG QD 3.570 . 5.340 4.300 4.000 4.544 . 0 0 "[ . 1 . 2]" 1
376 1 13 ARG HA 1 16 CYS QB 2.860 . 3.920 3.063 2.749 3.512 . 0 0 "[ . 1 . 2]" 1
377 1 13 ARG QB 1 13 ARG HE 3.185 . 4.570 2.405 1.998 2.936 . 0 0 "[ . 1 . 2]" 1
378 1 13 ARG QB 1 14 LEU H 2.690 . 3.580 2.586 2.224 3.599 0.019 14 0 "[ . 1 . 2]" 1
379 1 14 LEU H 1 14 LEU QB 2.390 . 2.980 2.280 2.167 2.504 . 0 0 "[ . 1 . 2]" 1
380 1 14 LEU HA 1 14 LEU QD 2.705 . 3.610 2.107 1.917 2.188 . 0 0 "[ . 1 . 2]" 1
381 1 14 LEU QB 1 15 ARG H 2.535 . 3.270 2.520 2.262 2.851 . 0 0 "[ . 1 . 2]" 1
382 1 15 ARG H 1 15 ARG QG 2.720 . 3.640 2.229 2.080 2.388 . 0 0 "[ . 1 . 2]" 1
383 1 15 ARG HA 1 15 ARG QG 2.680 . 3.560 2.657 2.362 3.058 . 0 0 "[ . 1 . 2]" 1
384 1 15 ARG HE 1 15 ARG QG 2.710 . 3.620 2.304 2.186 2.732 . 0 0 "[ . 1 . 2]" 1
385 1 15 ARG QG 1 16 CYS H 3.570 . 5.340 4.011 3.877 4.294 . 0 0 "[ . 1 . 2]" 1
386 1 16 CYS H 1 16 CYS QB 2.375 . 2.950 2.343 2.189 2.415 . 0 0 "[ . 1 . 2]" 1
387 1 16 CYS QB 1 17 GLN H 2.645 . 3.490 2.830 2.440 3.079 . 0 0 "[ . 1 . 2]" 1
388 1 17 GLN H 1 17 GLN QG 2.605 . 3.410 2.293 2.086 2.555 . 0 0 "[ . 1 . 2]" 1
389 1 17 GLN HA 1 26 GLN QE 2.620 . 3.440 2.297 1.784 3.455 0.016 17 0 "[ . 1 . 2]" 1
390 1 17 GLN QG 1 18 VAL H 3.165 . 4.530 4.071 2.569 4.299 . 0 0 "[ . 1 . 2]" 1
391 1 18 VAL H 1 18 VAL QG 2.435 . 3.070 2.222 1.977 2.434 . 0 0 "[ . 1 . 2]" 1
392 1 18 VAL HA 1 18 VAL QG 2.215 . 2.630 2.181 2.131 2.335 . 0 0 "[ . 1 . 2]" 1
393 1 18 VAL QG 1 19 ALA H 2.810 . 3.820 3.049 2.290 3.426 . 0 0 "[ . 1 . 2]" 1
394 1 19 ALA MB 1 20 GLU QG 2.900 . 4.000 2.828 2.439 4.190 0.190 2 0 "[ . 1 . 2]" 1
395 1 20 GLU H 1 20 GLU QB 2.525 . 3.250 2.614 2.357 3.338 0.088 9 0 "[ . 1 . 2]" 1
396 1 20 GLU H 1 20 GLU QG 2.635 . 3.470 2.697 2.358 3.167 . 0 0 "[ . 1 . 2]" 1
397 1 20 GLU HA 1 20 GLU QG 2.755 . 3.710 2.844 2.374 3.370 . 0 0 "[ . 1 . 2]" 1
398 1 20 GLU QB 1 21 ARG H 3.085 . 4.370 3.153 2.380 3.752 . 0 0 "[ . 1 . 2]" 1
399 1 21 ARG H 1 21 ARG QG 2.730 . 3.660 2.561 1.982 3.557 . 0 0 "[ . 1 . 2]" 1
400 1 21 ARG HA 1 21 ARG QG 2.695 . 3.590 2.918 2.300 3.505 . 0 0 "[ . 1 . 2]" 1
401 1 21 ARG HA 1 26 GLN QE 2.850 . 3.900 2.646 1.978 3.917 0.017 9 0 "[ . 1 . 2]" 1
402 1 21 ARG QG 1 22 GLY H 3.265 . 4.730 4.100 3.139 4.669 . 0 0 "[ . 1 . 2]" 1
403 1 22 GLY QA 1 23 VAL QG 3.250 . 4.700 3.420 3.243 3.660 . 0 0 "[ . 1 . 2]" 1
404 1 23 VAL H 1 23 VAL QG 2.360 . 2.920 2.063 1.899 2.162 . 0 0 "[ . 1 . 2]" 1
405 1 23 VAL HA 1 23 VAL QG 2.425 . 3.050 2.202 2.136 2.351 . 0 0 "[ . 1 . 2]" 1
406 1 23 VAL QG 1 25 GLN H 3.620 . 5.440 4.432 3.941 4.825 . 0 0 "[ . 1 . 2]" 1
407 1 23 VAL QG 1 27 ARG H 3.415 . 5.030 3.896 3.408 4.348 . 0 0 "[ . 1 . 2]" 1
408 1 23 VAL QG 1 27 ARG QD 2.810 . 3.820 3.165 2.409 3.869 0.049 5 0 "[ . 1 . 2]" 1
409 1 23 VAL QG 1 27 ARG HE 3.125 . 4.450 3.014 2.048 4.467 0.017 4 0 "[ . 1 . 2]" 1
410 1 24 GLU H 1 24 GLU QB 2.285 . 2.770 2.445 2.083 2.779 0.009 17 0 "[ . 1 . 2]" 1
411 1 24 GLU QB 1 25 GLN H 2.635 . 3.470 2.797 2.235 3.519 0.049 17 0 "[ . 1 . 2]" 1
412 1 25 GLN H 1 25 GLN QG 2.700 . 3.600 2.471 2.007 3.519 . 0 0 "[ . 1 . 2]" 1
413 1 25 GLN HA 1 25 GLN QG 2.615 . 3.430 2.739 2.408 3.016 . 0 0 "[ . 1 . 2]" 1
414 1 26 GLN HA 1 29 CYS QB 2.560 . 3.320 2.412 2.214 2.555 . 0 0 "[ . 1 . 2]" 1
415 1 26 GLN QB 1 26 GLN QE 2.765 . 3.730 3.480 2.812 3.681 . 0 0 "[ . 1 . 2]" 1
416 1 26 GLN QE 1 26 GLN QG 2.585 . 3.370 2.134 2.063 2.189 . 0 0 "[ . 1 . 2]" 1
417 1 27 ARG H 1 27 ARG QB 2.290 . 2.780 2.379 2.183 2.557 . 0 0 "[ . 1 . 2]" 1
418 1 27 ARG QB 1 27 ARG QD 2.455 . 3.110 2.259 2.072 2.659 . 0 0 "[ . 1 . 2]" 1
419 1 28 LYS H 1 28 LYS QG 2.695 . 3.590 2.348 2.157 2.707 . 0 0 "[ . 1 . 2]" 1
420 1 29 CYS QB 1 30 GLU H 2.465 . 3.130 2.433 2.240 2.695 . 0 0 "[ . 1 . 2]" 1
421 1 30 GLU H 1 30 GLU QB 2.375 . 2.950 2.542 2.342 2.795 . 0 0 "[ . 1 . 2]" 1
422 1 31 GLN HA 1 34 GLU QB 3.395 . 4.990 2.610 2.171 3.168 . 0 0 "[ . 1 . 2]" 1
423 1 34 GLU H 1 34 GLU QB 2.310 . 2.820 2.231 2.181 2.283 . 0 0 "[ . 1 . 2]" 1
424 1 34 GLU HA 1 37 LEU QB 3.175 . 4.550 2.239 1.899 2.777 . 0 0 "[ . 1 . 2]" 1
425 1 34 GLU HA 1 37 LEU QD 2.550 . 3.300 3.151 2.787 3.327 0.027 7 0 "[ . 1 . 2]" 1
426 1 34 GLU QB 1 37 LEU QD 3.435 . 5.070 4.571 4.148 4.760 . 0 0 "[ . 1 . 2]" 1
427 1 34 GLU QG 1 37 LEU QD 3.140 . 4.480 4.286 3.580 4.513 0.033 2 0 "[ . 1 . 2]" 1
428 1 35 GLU H 1 37 LEU QD 3.620 . 5.440 5.051 4.810 5.482 0.042 14 0 "[ . 1 . 2]" 1
429 1 36 ARG H 1 36 ARG QB 2.490 . 3.180 2.311 2.206 2.726 . 0 0 "[ . 1 . 2]" 1
430 1 36 ARG H 1 36 ARG QG 3.115 . 4.430 3.797 2.077 4.075 . 0 0 "[ . 1 . 2]" 1
431 1 36 ARG H 1 37 LEU QD 3.620 . 5.440 4.009 3.686 4.693 . 0 0 "[ . 1 . 2]" 1
432 1 36 ARG HA 1 36 ARG QD 3.055 . 4.310 4.043 3.308 4.287 . 0 0 "[ . 1 . 2]" 1
433 1 36 ARG QB 1 36 ARG HE 2.960 . 4.120 2.480 1.870 3.917 . 0 0 "[ . 1 . 2]" 1
434 1 36 ARG QB 1 37 LEU H 2.745 . 3.690 2.672 2.311 3.640 . 0 0 "[ . 1 . 2]" 1
435 1 36 ARG QB 1 37 LEU QD 2.690 . 3.580 2.847 2.503 3.621 0.041 18 0 "[ . 1 . 2]" 1
436 1 36 ARG HE 1 36 ARG QG 2.710 . 3.620 2.472 2.176 3.093 . 0 0 "[ . 1 . 2]" 1
437 1 36 ARG QD 1 37 LEU QD 3.370 . 4.940 3.919 2.810 4.800 . 0 0 "[ . 1 . 2]" 1
438 1 37 LEU H 1 37 LEU QB 2.455 . 3.110 2.174 2.057 2.371 . 0 0 "[ . 1 . 2]" 1
439 1 37 LEU HA 1 37 LEU QD 2.375 . 2.950 2.053 1.873 2.611 . 0 0 "[ . 1 . 2]" 1
440 1 37 LEU HA 1 40 ARG QB 3.225 . 4.650 2.652 1.913 3.193 . 0 0 "[ . 1 . 2]" 1
441 1 37 LEU QB 1 37 LEU QD 2.160 . 2.520 2.008 1.874 2.075 . 0 0 "[ . 1 . 2]" 1
442 1 37 LEU QB 1 40 ARG H 3.350 . 4.900 4.535 4.144 4.885 . 0 0 "[ . 1 . 2]" 1
443 1 38 ARG H 1 38 ARG QG 3.010 . 4.220 3.264 2.041 4.050 . 0 0 "[ . 1 . 2]" 1
444 1 38 ARG HA 1 38 ARG QG 2.755 . 3.710 2.635 2.379 3.011 . 0 0 "[ . 1 . 2]" 1
445 1 39 GLU H 1 39 GLU QB 2.505 . 3.210 2.481 2.306 2.642 . 0 0 "[ . 1 . 2]" 1
446 1 39 GLU H 1 39 GLU QG 2.660 . 3.520 2.147 1.886 2.363 . 0 0 "[ . 1 . 2]" 1
447 1 40 ARG H 1 40 ARG QB 2.320 . 2.840 2.367 2.186 2.524 . 0 0 "[ . 1 . 2]" 1
448 1 40 ARG QB 1 40 ARG QD 2.645 . 3.490 2.439 2.073 2.943 . 0 0 "[ . 1 . 2]" 1
449 1 40 ARG QB 1 40 ARG HE 3.020 . 4.240 3.077 1.904 4.067 . 0 0 "[ . 1 . 2]" 1
450 1 40 ARG QB 1 41 GLU H 2.550 . 3.300 2.767 2.453 3.279 . 0 0 "[ . 1 . 2]" 1
451 1 41 GLU H 1 41 GLU QB 2.640 . 3.480 2.535 2.347 2.906 . 0 0 "[ . 1 . 2]" 1
452 1 42 GLN H 1 42 GLN QB 2.375 . 2.950 2.364 2.136 2.710 . 0 0 "[ . 1 . 2]" 1
453 1 44 ARG H 1 44 ARG QB 2.520 . 3.240 2.650 2.211 3.247 0.007 8 0 "[ . 1 . 2]" 1
454 1 44 ARG QB 1 44 ARG HE 3.570 . 5.340 2.766 1.862 4.036 . 0 0 "[ . 1 . 2]" 1
455 1 47 ASP H 1 47 ASP QB 2.505 . 3.210 2.506 2.249 3.149 . 0 0 "[ . 1 . 2]" 1
456 1 48 VAL H 1 48 VAL QG 2.780 . 3.760 2.310 1.842 2.831 . 0 0 "[ . 1 . 2]" 1
457 1 48 VAL QG 1 49 ASP H 3.230 . 4.660 3.155 2.364 3.707 . 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 36
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 16.036
_Distance_constraint_stats_list.Viol_max 0.055
_Distance_constraint_stats_list.Viol_rms 0.0056
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0178
_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 5 PRO 0.010 0.010 14 0 "[ . 1 . 2]"
1 6 ARG 0.098 0.042 11 0 "[ . 1 . 2]"
1 7 ALA 0.016 0.011 3 0 "[ . 1 . 2]"
1 8 GLU 0.023 0.018 16 0 "[ . 1 . 2]"
1 9 TYR 0.010 0.010 14 0 "[ . 1 . 2]"
1 10 GLU 0.110 0.042 11 0 "[ . 1 . 2]"
1 11 VAL 0.016 0.011 3 0 "[ . 1 . 2]"
1 12 CYS 0.023 0.018 16 0 "[ . 1 . 2]"
1 13 ARG 0.032 0.019 11 0 "[ . 1 . 2]"
1 14 LEU 0.012 0.012 10 0 "[ . 1 . 2]"
1 15 ARG 0.053 0.025 20 0 "[ . 1 . 2]"
1 16 CYS 0.055 0.032 9 0 "[ . 1 . 2]"
1 17 GLN 0.032 0.019 11 0 "[ . 1 . 2]"
1 19 ALA 0.053 0.025 20 0 "[ . 1 . 2]"
1 20 GLU 0.055 0.032 9 0 "[ . 1 . 2]"
1 22 GLY 0.104 0.035 6 0 "[ . 1 . 2]"
1 23 VAL 0.021 0.021 9 0 "[ . 1 . 2]"
1 24 GLU 0.036 0.036 19 0 "[ . 1 . 2]"
1 25 GLN 0.020 0.012 19 0 "[ . 1 . 2]"
1 26 GLN 0.108 0.035 6 0 "[ . 1 . 2]"
1 27 ARG 0.021 0.021 9 0 "[ . 1 . 2]"
1 28 LYS 0.036 0.036 19 0 "[ . 1 . 2]"
1 29 CYS 0.020 0.012 19 0 "[ . 1 . 2]"
1 30 GLU 0.004 0.002 1 0 "[ . 1 . 2]"
1 33 CYS 0.153 0.055 18 0 "[ . 1 . 2]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LEU 0.219 0.055 18 0 "[ . 1 . 2]"
1 38 ARG 0.100 0.028 7 0 "[ . 1 . 2]"
1 41 GLU 0.065 0.041 6 0 "[ . 1 . 2]"
1 42 GLN 0.100 0.028 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 5 PRO O 1 9 TYR H 0.000 . 2.300 2.037 1.848 2.310 0.010 14 0 "[ . 1 . 2]" 2
2 1 5 PRO O 1 9 TYR N 0.000 . 3.300 2.917 2.745 3.202 . 0 0 "[ . 1 . 2]" 2
3 1 6 ARG O 1 10 GLU H 0.000 . 2.300 2.068 1.769 2.342 0.042 11 0 "[ . 1 . 2]" 2
4 1 6 ARG O 1 10 GLU N 0.000 . 3.300 3.019 2.740 3.295 . 0 0 "[ . 1 . 2]" 2
5 1 7 ALA O 1 11 VAL H 0.000 . 2.300 2.033 1.774 2.311 0.011 3 0 "[ . 1 . 2]" 2
6 1 7 ALA O 1 11 VAL N 0.000 . 3.300 2.980 2.728 3.251 . 0 0 "[ . 1 . 2]" 2
7 1 8 GLU O 1 12 CYS H 0.000 . 2.300 1.919 1.728 2.318 0.018 16 0 "[ . 1 . 2]" 2
8 1 8 GLU O 1 12 CYS N 0.000 . 3.300 2.842 2.683 3.218 . 0 0 "[ . 1 . 2]" 2
9 1 10 GLU O 1 14 LEU H 0.000 . 2.300 1.909 1.766 2.312 0.012 10 0 "[ . 1 . 2]" 2
10 1 10 GLU O 1 14 LEU N 0.000 . 3.300 2.848 2.720 3.263 . 0 0 "[ . 1 . 2]" 2
11 1 11 VAL O 1 15 ARG H 0.000 . 2.300 1.904 1.776 2.120 . 0 0 "[ . 1 . 2]" 2
12 1 11 VAL O 1 15 ARG N 0.000 . 3.300 2.846 2.721 3.056 . 0 0 "[ . 1 . 2]" 2
13 1 13 ARG O 1 17 GLN H 0.000 . 2.300 1.994 1.743 2.319 0.019 11 0 "[ . 1 . 2]" 2
14 1 13 ARG O 1 17 GLN N 0.000 . 3.300 2.875 2.688 3.136 . 0 0 "[ . 1 . 2]" 2
15 1 15 ARG O 1 19 ALA H 0.000 . 2.300 2.020 1.757 2.325 0.025 20 0 "[ . 1 . 2]" 2
16 1 15 ARG O 1 19 ALA N 0.000 . 3.300 2.938 2.723 3.175 . 0 0 "[ . 1 . 2]" 2
17 1 16 CYS O 1 20 GLU H 0.000 . 2.300 1.952 1.702 2.332 0.032 9 0 "[ . 1 . 2]" 2
18 1 16 CYS O 1 20 GLU N 0.000 . 3.300 2.815 2.627 3.039 . 0 0 "[ . 1 . 2]" 2
19 1 22 GLY O 1 26 GLN H 0.000 . 2.300 2.158 1.898 2.335 0.035 6 0 "[ . 1 . 2]" 2
20 1 22 GLY O 1 26 GLN N 0.000 . 3.300 3.103 2.838 3.304 0.004 6 0 "[ . 1 . 2]" 2
21 1 23 VAL O 1 27 ARG H 0.000 . 2.300 1.949 1.765 2.321 0.021 9 0 "[ . 1 . 2]" 2
22 1 23 VAL O 1 27 ARG N 0.000 . 3.300 2.871 2.666 3.249 . 0 0 "[ . 1 . 2]" 2
23 1 24 GLU O 1 28 LYS H 0.000 . 2.300 1.999 1.767 2.336 0.036 19 0 "[ . 1 . 2]" 2
24 1 24 GLU O 1 28 LYS N 0.000 . 3.300 2.909 2.723 3.213 . 0 0 "[ . 1 . 2]" 2
25 1 25 GLN O 1 29 CYS H 0.000 . 2.300 2.035 1.799 2.312 0.012 19 0 "[ . 1 . 2]" 2
26 1 25 GLN O 1 29 CYS N 0.000 . 3.300 2.975 2.755 3.292 . 0 0 "[ . 1 . 2]" 2
27 1 26 GLN O 1 30 GLU H 0.000 . 2.300 1.942 1.695 2.302 0.002 1 0 "[ . 1 . 2]" 2
28 1 26 GLN O 1 30 GLU N 0.000 . 3.300 2.891 2.677 3.270 . 0 0 "[ . 1 . 2]" 2
29 1 33 CYS O 1 37 LEU H 0.000 . 2.300 2.151 1.854 2.355 0.055 18 0 "[ . 1 . 2]" 2
30 1 33 CYS O 1 37 LEU N 0.000 . 3.300 3.037 2.780 3.236 . 0 0 "[ . 1 . 2]" 2
31 1 34 GLU O 1 38 ARG H 0.000 . 2.300 1.909 1.778 2.118 . 0 0 "[ . 1 . 2]" 2
32 1 34 GLU O 1 38 ARG N 0.000 . 3.300 2.794 2.680 2.981 . 0 0 "[ . 1 . 2]" 2
33 1 37 LEU O 1 41 GLU H 0.000 . 2.300 2.008 1.694 2.341 0.041 6 0 "[ . 1 . 2]" 2
34 1 37 LEU O 1 41 GLU N 0.000 . 3.300 2.884 2.665 3.271 . 0 0 "[ . 1 . 2]" 2
35 1 38 ARG O 1 42 GLN H 0.000 . 2.300 2.065 1.716 2.328 0.028 7 0 "[ . 1 . 2]" 2
36 1 38 ARG O 1 42 GLN N 0.000 . 3.300 2.920 2.674 3.208 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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