NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620238 |
5t42   |
30162 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5t42
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 386
_Distance_constraint_stats_list.Viol_count 1334
_Distance_constraint_stats_list.Viol_total 1305.359
_Distance_constraint_stats_list.Viol_max 0.341
_Distance_constraint_stats_list.Viol_rms 0.0286
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0489
_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 GLY 0.021 0.014 9 0 "[ . 1 . 2]"
1 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ASP 5.905 0.174 17 0 "[ . 1 . 2]"
1 4 LYS 2.722 0.152 9 0 "[ . 1 . 2]"
1 5 THR 7.536 0.341 9 0 "[ . 1 . 2]"
1 6 LEU 12.090 0.341 9 0 "[ . 1 . 2]"
1 7 PRO 2.637 0.140 8 0 "[ . 1 . 2]"
1 8 ASP 8.717 0.174 17 0 "[ . 1 . 2]"
1 9 GLN 3.235 0.143 3 0 "[ . 1 . 2]"
1 10 GLY 0.169 0.020 1 0 "[ . 1 . 2]"
1 11 ASP 0.061 0.017 9 0 "[ . 1 . 2]"
1 12 ASN 0.120 0.032 1 0 "[ . 1 . 2]"
1 13 ASP 0.318 0.025 5 0 "[ . 1 . 2]"
1 14 ASN 0.810 0.064 1 0 "[ . 1 . 2]"
1 15 TRP 0.671 0.064 1 0 "[ . 1 . 2]"
1 16 TRP 0.253 0.032 14 0 "[ . 1 . 2]"
1 17 THR 0.283 0.020 14 0 "[ . 1 . 2]"
1 18 GLY 0.169 0.021 2 0 "[ . 1 . 2]"
1 19 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ARG 2.833 0.135 4 0 "[ . 1 . 2]"
1 21 GLN 2.925 0.135 4 0 "[ . 1 . 2]"
1 22 TRP 0.889 0.068 13 0 "[ . 1 . 2]"
1 23 ILE 1.753 0.069 16 0 "[ . 1 . 2]"
1 24 PRO 0.789 0.057 3 0 "[ . 1 . 2]"
1 25 ALA 1.064 0.115 3 0 "[ . 1 . 2]"
1 26 GLY 0.985 0.104 3 0 "[ . 1 . 2]"
1 27 ILE 4.064 0.174 8 0 "[ . 1 . 2]"
1 28 GLY 1.240 0.065 16 0 "[ . 1 . 2]"
1 29 VAL 2.297 0.115 3 0 "[ . 1 . 2]"
1 30 THR 0.310 0.022 18 0 "[ . 1 . 2]"
1 31 GLY 3.368 0.174 8 0 "[ . 1 . 2]"
1 32 VAL 2.768 0.093 17 0 "[ . 1 . 2]"
1 33 VAL 5.282 0.093 17 0 "[ . 1 . 2]"
1 34 ILE 2.720 0.088 11 0 "[ . 1 . 2]"
1 35 ALA 0.041 0.015 11 0 "[ . 1 . 2]"
1 36 VAL 5.052 0.149 18 0 "[ . 1 . 2]"
1 37 ILE 7.030 0.112 19 0 "[ . 1 . 2]"
1 38 ALA 1.721 0.095 4 0 "[ . 1 . 2]"
1 39 LEU 5.202 0.164 7 0 "[ . 1 . 2]"
1 40 PHE 1.144 0.068 10 0 "[ . 1 . 2]"
1 41 ALA 1.444 0.076 19 0 "[ . 1 . 2]"
1 42 ILE 6.691 0.168 12 0 "[ . 1 . 2]"
1 43 ALA 5.702 0.168 12 0 "[ . 1 . 2]"
1 44 LYS 3.508 0.114 10 0 "[ . 1 . 2]"
1 45 PHE 1.760 0.079 10 0 "[ . 1 . 2]"
1 46 VAL 1.314 0.077 16 0 "[ . 1 . 2]"
1 47 PHE 1.954 0.063 5 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 1 GLY QA 1 5 THR H 4.430 . 4.430 4.153 3.838 4.444 0.014 9 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 3 ASP QB 5.280 . 5.280 4.749 4.679 5.265 . 0 0 "[ . 1 . 2]" 1
3 1 3 ASP H 1 4 LYS QG 4.900 . 4.900 3.711 3.585 3.850 . 0 0 "[ . 1 . 2]" 1
4 1 3 ASP HA 1 4 LYS H 3.310 . 3.310 3.440 3.409 3.462 0.152 9 0 "[ . 1 . 2]" 1
5 1 3 ASP HA 1 8 ASP QB 3.450 . 3.450 3.569 3.549 3.624 0.174 17 0 "[ . 1 . 2]" 1
6 1 3 ASP QB 1 4 LYS H 3.750 . 3.750 1.791 1.729 1.826 . 0 0 "[ . 1 . 2]" 1
7 1 3 ASP QB 1 5 THR H 3.820 . 3.820 3.866 3.830 3.899 0.079 2 0 "[ . 1 . 2]" 1
8 1 4 LYS H 1 4 LYS QB 3.550 . 3.550 2.555 2.459 2.732 . 0 0 "[ . 1 . 2]" 1
9 1 4 LYS H 1 4 LYS QG 4.350 . 4.350 2.000 1.930 2.174 . 0 0 "[ . 1 . 2]" 1
10 1 4 LYS H 1 8 ASP QB 3.600 . 3.600 3.299 3.213 3.391 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS QB 1 5 THR H 4.290 . 4.290 3.341 3.252 3.412 . 0 0 "[ . 1 . 2]" 1
12 1 4 LYS HB2 1 5 THR H 4.900 . 4.900 3.594 3.443 3.713 . 0 0 "[ . 1 . 2]" 1
13 1 4 LYS HB3 1 5 THR H 4.900 . 4.900 3.977 3.896 4.096 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS QD 1 7 PRO QG 3.780 . 3.780 2.895 1.960 3.791 0.011 6 0 "[ . 1 . 2]" 1
15 1 4 LYS QD 1 9 GLN HA 4.270 . 4.270 3.848 3.421 4.277 0.007 19 0 "[ . 1 . 2]" 1
16 1 4 LYS QE 1 8 ASP HA 4.840 . 4.840 3.909 2.720 4.747 . 0 0 "[ . 1 . 2]" 1
17 1 4 LYS QG 1 5 THR HA 4.650 . 4.650 4.246 4.139 4.465 . 0 0 "[ . 1 . 2]" 1
18 1 4 LYS QG 1 8 ASP QB 3.590 . 3.590 3.579 3.529 3.603 0.013 3 0 "[ . 1 . 2]" 1
19 1 5 THR H 1 5 THR HB 3.730 . 3.730 3.689 3.213 3.766 0.036 3 0 "[ . 1 . 2]" 1
20 1 5 THR H 1 5 THR MG 4.170 . 4.170 3.946 3.879 4.086 . 0 0 "[ . 1 . 2]" 1
21 1 5 THR H 1 6 LEU HA 4.030 . 4.030 3.959 3.901 4.019 . 0 0 "[ . 1 . 2]" 1
22 1 5 THR H 1 7 PRO QD 5.350 . 5.350 3.092 2.948 3.253 . 0 0 "[ . 1 . 2]" 1
23 1 5 THR H 1 8 ASP HA 3.830 . 3.830 3.708 3.470 3.836 0.006 8 0 "[ . 1 . 2]" 1
24 1 5 THR HA 1 6 LEU H 3.040 . 3.040 3.356 3.337 3.381 0.341 9 0 "[ . 1 . 2]" 1
25 1 5 THR HB 1 7 PRO HD2 4.730 . 4.730 3.282 2.557 3.528 . 0 0 "[ . 1 . 2]" 1
26 1 5 THR HB 1 7 PRO QD 4.000 . 4.000 3.086 2.451 3.278 . 0 0 "[ . 1 . 2]" 1
27 1 5 THR HB 1 7 PRO HD3 4.730 . 4.730 3.852 3.144 4.367 . 0 0 "[ . 1 . 2]" 1
28 1 5 THR MG 1 6 LEU H 4.670 . 4.670 4.278 3.886 4.353 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU H 1 6 LEU QB 2.980 . 2.980 3.011 2.994 3.027 0.047 13 0 "[ . 1 . 2]" 1
30 1 6 LEU H 1 6 LEU QD 4.720 . 4.720 3.641 3.592 3.692 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU HA 1 6 LEU QD 4.270 . 4.270 2.004 1.966 2.042 . 0 0 "[ . 1 . 2]" 1
32 1 6 LEU HA 1 7 PRO HD2 4.050 . 4.050 3.911 3.710 4.069 0.019 20 0 "[ . 1 . 2]" 1
33 1 6 LEU HA 1 7 PRO QD 3.480 . 3.480 3.500 3.474 3.516 0.036 11 0 "[ . 1 . 2]" 1
34 1 6 LEU HA 1 7 PRO HD3 4.050 . 4.050 3.997 3.842 4.190 0.140 8 0 "[ . 1 . 2]" 1
35 1 6 LEU HA 1 8 ASP H 3.750 . 3.750 3.813 3.797 3.830 0.080 5 0 "[ . 1 . 2]" 1
36 1 6 LEU QB 1 7 PRO QD 4.110 . 4.110 1.746 1.672 1.808 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU QB 1 8 ASP H 4.600 . 4.600 4.330 4.229 4.403 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU QD 1 7 PRO QB 3.270 . 3.270 3.254 3.117 3.327 0.057 11 0 "[ . 1 . 2]" 1
39 1 6 LEU QD 1 7 PRO QD 4.520 . 4.520 1.911 1.892 1.940 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU QD 1 8 ASP QB 3.990 . 3.990 4.074 4.051 4.097 0.107 10 0 "[ . 1 . 2]" 1
41 1 7 PRO HA 1 8 ASP H 3.530 . 3.530 3.445 3.434 3.455 . 0 0 "[ . 1 . 2]" 1
42 1 7 PRO HA 1 11 ASP H 4.630 . 4.630 4.236 3.647 4.639 0.009 2 0 "[ . 1 . 2]" 1
43 1 7 PRO QB 1 8 ASP H 4.390 . 4.390 3.106 2.913 3.346 . 0 0 "[ . 1 . 2]" 1
44 1 7 PRO QB 1 15 TRP HE1 5.060 . 5.060 4.142 3.190 4.991 . 0 0 "[ . 1 . 2]" 1
45 1 7 PRO QD 1 8 ASP H 4.960 . 4.960 2.709 2.592 2.922 . 0 0 "[ . 1 . 2]" 1
46 1 7 PRO QG 1 8 ASP H 3.780 . 3.780 3.415 2.835 3.819 0.039 6 0 "[ . 1 . 2]" 1
47 1 7 PRO QG 1 15 TRP HE1 4.910 . 4.910 4.392 2.975 4.939 0.029 2 0 "[ . 1 . 2]" 1
48 1 7 PRO HG2 1 8 ASP H 4.580 . 4.580 3.590 2.880 4.096 . 0 0 "[ . 1 . 2]" 1
49 1 7 PRO HG3 1 8 ASP H 4.580 . 4.580 4.447 4.237 4.564 . 0 0 "[ . 1 . 2]" 1
50 1 8 ASP H 1 8 ASP QB 3.170 . 3.170 2.624 2.585 2.678 . 0 0 "[ . 1 . 2]" 1
51 1 8 ASP HA 1 9 GLN H 2.900 . 2.900 2.670 2.495 2.839 . 0 0 "[ . 1 . 2]" 1
52 1 8 ASP HA 1 9 GLN QB 4.300 . 4.300 4.268 4.006 4.352 0.052 5 0 "[ . 1 . 2]" 1
53 1 8 ASP QB 1 9 GLN H 3.880 . 3.880 3.921 2.181 4.023 0.143 3 0 "[ . 1 . 2]" 1
54 1 9 GLN H 1 9 GLN QB 3.220 . 3.220 2.970 2.823 3.244 0.024 15 0 "[ . 1 . 2]" 1
55 1 9 GLN H 1 9 GLN QG 3.910 . 3.910 3.016 2.175 3.234 . 0 0 "[ . 1 . 2]" 1
56 1 9 GLN HA 1 10 GLY H 3.250 . 3.250 2.357 2.188 2.609 . 0 0 "[ . 1 . 2]" 1
57 1 9 GLN QB 1 13 ASP H 4.870 . 4.870 4.726 4.360 4.895 0.025 5 0 "[ . 1 . 2]" 1
58 1 9 GLN QB 1 13 ASP HA 4.470 . 4.470 4.077 3.425 4.485 0.015 13 0 "[ . 1 . 2]" 1
59 1 9 GLN HB2 1 10 GLY H 4.620 . 4.620 4.225 3.874 4.524 . 0 0 "[ . 1 . 2]" 1
60 1 9 GLN HB3 1 10 GLY H 4.620 . 4.620 4.461 3.873 4.640 0.020 1 0 "[ . 1 . 2]" 1
61 1 9 GLN QG 1 10 GLY H 5.080 . 5.080 4.308 4.066 4.500 . 0 0 "[ . 1 . 2]" 1
62 1 10 GLY H 1 11 ASP HA 4.710 . 4.710 4.589 4.404 4.719 0.009 8 0 "[ . 1 . 2]" 1
63 1 10 GLY H 1 11 ASP QB 4.460 . 4.460 4.144 3.833 4.426 . 0 0 "[ . 1 . 2]" 1
64 1 10 GLY H 1 13 ASP HA 4.610 . 4.610 4.455 3.900 4.620 0.010 18 0 "[ . 1 . 2]" 1
65 1 10 GLY QA 1 11 ASP H 2.770 . 2.770 2.658 2.522 2.787 0.017 9 0 "[ . 1 . 2]" 1
66 1 12 ASN H 1 12 ASN HA 2.870 . 2.870 2.711 2.272 2.902 0.032 1 0 "[ . 1 . 2]" 1
67 1 12 ASN H 1 12 ASN QB 3.010 . 3.010 2.875 2.667 3.014 0.004 12 0 "[ . 1 . 2]" 1
68 1 12 ASN QB 1 13 ASP H 4.260 . 4.260 3.909 3.690 4.001 . 0 0 "[ . 1 . 2]" 1
69 1 13 ASP H 1 13 ASP QB 2.770 . 2.770 2.500 2.113 2.780 0.010 10 0 "[ . 1 . 2]" 1
70 1 13 ASP H 1 14 ASN QB 4.690 . 4.690 4.485 4.071 4.702 0.012 5 0 "[ . 1 . 2]" 1
71 1 13 ASP H 1 17 THR MG 5.060 . 5.060 4.377 3.823 4.811 . 0 0 "[ . 1 . 2]" 1
72 1 13 ASP QB 1 14 ASN H 3.550 . 3.550 3.340 2.871 3.570 0.020 4 0 "[ . 1 . 2]" 1
73 1 14 ASN H 1 14 ASN HB2 3.600 . 3.600 2.696 2.210 3.581 . 0 0 "[ . 1 . 2]" 1
74 1 14 ASN H 1 14 ASN QB 3.060 . 3.060 2.451 2.188 2.628 . 0 0 "[ . 1 . 2]" 1
75 1 14 ASN H 1 14 ASN HB3 3.600 . 3.600 3.372 2.513 3.584 . 0 0 "[ . 1 . 2]" 1
76 1 14 ASN H 1 17 THR H 5.250 . 5.250 4.739 4.517 4.954 . 0 0 "[ . 1 . 2]" 1
77 1 14 ASN H 1 18 GLY H 5.400 . 5.400 5.408 5.395 5.421 0.021 2 0 "[ . 1 . 2]" 1
78 1 14 ASN H 1 18 GLY QA 4.500 . 4.500 4.354 4.139 4.506 0.006 2 0 "[ . 1 . 2]" 1
79 1 14 ASN HA 1 15 TRP H 3.560 . 3.560 3.455 3.428 3.490 . 0 0 "[ . 1 . 2]" 1
80 1 14 ASN HA 1 19 TRP HD1 4.920 . 4.920 4.439 4.033 4.895 . 0 0 "[ . 1 . 2]" 1
81 1 14 ASN QB 1 15 TRP H 3.940 . 3.940 3.128 2.909 3.665 . 0 0 "[ . 1 . 2]" 1
82 1 14 ASN QB 1 15 TRP HD1 4.880 . 4.880 4.902 4.882 4.944 0.064 1 0 "[ . 1 . 2]" 1
83 1 14 ASN QB 1 16 TRP H 5.260 . 5.260 4.599 4.515 4.817 . 0 0 "[ . 1 . 2]" 1
84 1 14 ASN QB 1 17 THR H 4.420 . 4.420 4.175 4.046 4.431 0.011 6 0 "[ . 1 . 2]" 1
85 1 14 ASN QB 1 17 THR MG 4.140 . 4.140 4.079 3.697 4.160 0.020 14 0 "[ . 1 . 2]" 1
86 1 14 ASN QB 1 18 GLY QA 5.180 . 5.180 2.194 1.912 2.546 . 0 0 "[ . 1 . 2]" 1
87 1 14 ASN HB2 1 15 TRP H 4.540 . 4.540 3.286 2.998 4.074 . 0 0 "[ . 1 . 2]" 1
88 1 14 ASN HB3 1 15 TRP H 4.540 . 4.540 4.006 3.746 4.249 . 0 0 "[ . 1 . 2]" 1
89 1 15 TRP H 1 15 TRP HB2 4.040 . 4.040 3.568 3.545 3.591 . 0 0 "[ . 1 . 2]" 1
90 1 15 TRP H 1 15 TRP HB3 4.040 . 4.040 2.335 2.272 2.421 . 0 0 "[ . 1 . 2]" 1
91 1 15 TRP H 1 15 TRP HE1 5.500 . 5.500 4.759 4.505 4.945 . 0 0 "[ . 1 . 2]" 1
92 1 15 TRP H 1 16 TRP H 4.270 . 4.270 2.823 2.786 2.880 . 0 0 "[ . 1 . 2]" 1
93 1 15 TRP H 1 17 THR H 4.150 . 4.150 3.945 3.787 4.123 . 0 0 "[ . 1 . 2]" 1
94 1 15 TRP H 1 19 TRP HE1 5.040 . 5.040 3.814 3.259 4.860 . 0 0 "[ . 1 . 2]" 1
95 1 15 TRP QB 1 15 TRP HE1 4.530 . 4.530 4.497 4.467 4.531 0.001 1 0 "[ . 1 . 2]" 1
96 1 15 TRP HB2 1 16 TRP H 5.450 . 5.450 4.048 3.852 4.135 . 0 0 "[ . 1 . 2]" 1
97 1 15 TRP HB3 1 16 TRP H 5.450 . 5.450 3.943 3.820 4.049 . 0 0 "[ . 1 . 2]" 1
98 1 15 TRP HE1 1 17 THR HB 5.380 . 5.380 5.388 5.378 5.397 0.017 10 0 "[ . 1 . 2]" 1
99 1 15 TRP HZ3 1 16 TRP QB 4.840 . 4.840 4.306 3.517 4.853 0.013 1 0 "[ . 1 . 2]" 1
100 1 16 TRP H 1 17 THR H 4.070 . 4.070 2.015 1.832 2.151 . 0 0 "[ . 1 . 2]" 1
101 1 16 TRP H 1 17 THR HB 5.500 . 5.500 4.086 3.960 4.368 . 0 0 "[ . 1 . 2]" 1
102 1 16 TRP H 1 17 THR MG 5.500 . 5.500 3.364 3.237 3.707 . 0 0 "[ . 1 . 2]" 1
103 1 16 TRP H 1 18 GLY H 5.500 . 5.500 3.820 3.747 3.929 . 0 0 "[ . 1 . 2]" 1
104 1 16 TRP H 1 20 ARG QD 4.400 . 4.400 4.383 4.149 4.432 0.032 14 0 "[ . 1 . 2]" 1
105 1 16 TRP HA 1 16 TRP HD1 4.750 . 4.750 3.014 1.959 4.406 . 0 0 "[ . 1 . 2]" 1
106 1 16 TRP HA 1 16 TRP HE1 5.500 . 5.500 4.791 4.416 5.345 . 0 0 "[ . 1 . 2]" 1
107 1 16 TRP HA 1 20 ARG H 5.500 . 5.500 4.553 4.068 5.101 . 0 0 "[ . 1 . 2]" 1
108 1 16 TRP HB2 1 17 THR H 4.910 . 4.910 4.319 4.142 4.453 . 0 0 "[ . 1 . 2]" 1
109 1 16 TRP HB3 1 17 THR H 4.910 . 4.910 3.984 3.314 4.161 . 0 0 "[ . 1 . 2]" 1
110 1 17 THR H 1 17 THR HB 3.630 . 3.630 3.287 3.030 3.425 . 0 0 "[ . 1 . 2]" 1
111 1 17 THR H 1 17 THR MG 3.800 . 3.800 2.653 2.551 2.905 . 0 0 "[ . 1 . 2]" 1
112 1 17 THR H 1 18 GLY H 4.180 . 4.180 1.993 1.914 2.498 . 0 0 "[ . 1 . 2]" 1
113 1 17 THR HA 1 17 THR HB 2.910 . 2.910 2.534 2.505 2.569 . 0 0 "[ . 1 . 2]" 1
114 1 17 THR HA 1 21 GLN QB 4.610 . 4.610 3.288 2.077 4.239 . 0 0 "[ . 1 . 2]" 1
115 1 17 THR HB 1 18 GLY H 4.720 . 4.720 4.529 4.480 4.574 . 0 0 "[ . 1 . 2]" 1
116 1 17 THR HB 1 21 GLN QG 5.340 . 5.340 4.518 3.908 5.352 0.012 13 0 "[ . 1 . 2]" 1
117 1 17 THR MG 1 18 GLY H 4.160 . 4.160 3.457 3.349 3.617 . 0 0 "[ . 1 . 2]" 1
118 1 17 THR MG 1 18 GLY QA 5.340 . 5.340 3.445 3.387 3.484 . 0 0 "[ . 1 . 2]" 1
119 1 17 THR MG 1 19 TRP H 5.500 . 5.500 5.301 4.957 5.489 . 0 0 "[ . 1 . 2]" 1
120 1 18 GLY H 1 19 TRP H 4.110 . 4.110 3.179 2.817 3.798 . 0 0 "[ . 1 . 2]" 1
121 1 18 GLY QA 1 19 TRP HD1 4.430 . 4.430 3.868 3.599 4.310 . 0 0 "[ . 1 . 2]" 1
122 1 18 GLY QA 1 21 GLN H 5.120 . 5.120 3.682 3.531 3.909 . 0 0 "[ . 1 . 2]" 1
123 1 18 GLY QA 1 21 GLN QB 5.340 . 5.340 3.045 2.791 3.314 . 0 0 "[ . 1 . 2]" 1
124 1 18 GLY QA 1 22 TRP HE1 4.810 . 4.810 3.690 3.107 4.315 . 0 0 "[ . 1 . 2]" 1
125 1 19 TRP QB 1 20 ARG H 5.120 . 5.120 3.621 3.507 3.674 . 0 0 "[ . 1 . 2]" 1
126 1 19 TRP HE3 1 20 ARG QB 4.750 . 4.750 3.908 3.260 4.699 . 0 0 "[ . 1 . 2]" 1
127 1 19 TRP HE3 1 20 ARG QG 4.830 . 4.830 3.886 2.967 4.728 . 0 0 "[ . 1 . 2]" 1
128 1 20 ARG H 1 20 ARG QD 4.810 . 4.810 4.319 3.545 4.594 . 0 0 "[ . 1 . 2]" 1
129 1 20 ARG H 1 20 ARG HG2 4.620 . 4.620 4.356 3.368 4.630 0.010 2 0 "[ . 1 . 2]" 1
130 1 20 ARG H 1 20 ARG QG 4.050 . 4.050 3.700 1.974 4.010 . 0 0 "[ . 1 . 2]" 1
131 1 20 ARG H 1 20 ARG HG3 4.620 . 4.620 4.080 1.988 4.612 . 0 0 "[ . 1 . 2]" 1
132 1 20 ARG H 1 21 GLN H 4.170 . 4.170 2.279 2.189 2.324 . 0 0 "[ . 1 . 2]" 1
133 1 20 ARG H 1 21 GLN HA 4.720 . 4.720 4.819 4.798 4.855 0.135 4 0 "[ . 1 . 2]" 1
134 1 20 ARG H 1 21 GLN QB 5.460 . 5.460 3.979 3.879 4.158 . 0 0 "[ . 1 . 2]" 1
135 1 20 ARG H 1 23 ILE H 5.500 . 5.500 5.474 4.934 5.569 0.069 16 0 "[ . 1 . 2]" 1
136 1 20 ARG HA 1 21 GLN QB 5.180 . 5.180 5.128 5.054 5.202 0.022 5 0 "[ . 1 . 2]" 1
137 1 20 ARG HA 1 27 ILE MG 4.650 . 4.650 4.452 3.982 4.657 0.007 20 0 "[ . 1 . 2]" 1
138 1 20 ARG QB 1 21 GLN H 4.240 . 4.240 3.117 2.949 3.222 . 0 0 "[ . 1 . 2]" 1
139 1 20 ARG QB 1 22 TRP H 4.750 . 4.750 4.638 4.511 4.788 0.038 4 0 "[ . 1 . 2]" 1
140 1 20 ARG HB2 1 21 GLN H 4.910 . 4.910 3.848 3.211 4.280 . 0 0 "[ . 1 . 2]" 1
141 1 20 ARG HB3 1 21 GLN H 4.910 . 4.910 3.395 3.090 4.256 . 0 0 "[ . 1 . 2]" 1
142 1 20 ARG QD 1 21 GLN H 5.500 . 5.500 5.085 4.617 5.421 . 0 0 "[ . 1 . 2]" 1
143 1 20 ARG QG 1 21 GLN H 5.340 . 5.340 4.327 3.886 4.633 . 0 0 "[ . 1 . 2]" 1
144 1 21 GLN H 1 21 GLN QB 3.580 . 3.580 2.128 2.034 2.318 . 0 0 "[ . 1 . 2]" 1
145 1 21 GLN H 1 21 GLN QG 4.080 . 4.080 3.418 2.853 3.999 . 0 0 "[ . 1 . 2]" 1
146 1 21 GLN H 1 22 TRP HA 5.430 . 5.430 5.180 4.821 5.276 . 0 0 "[ . 1 . 2]" 1
147 1 21 GLN H 1 22 TRP QB 5.150 . 5.150 5.158 5.056 5.218 0.068 13 0 "[ . 1 . 2]" 1
148 1 21 GLN H 1 23 ILE H 4.650 . 4.650 4.585 4.404 4.671 0.021 10 0 "[ . 1 . 2]" 1
149 1 21 GLN HA 1 21 GLN QG 3.930 . 3.930 2.238 2.016 2.665 . 0 0 "[ . 1 . 2]" 1
150 1 21 GLN HA 1 23 ILE H 5.380 . 5.380 4.845 4.582 5.427 0.047 4 0 "[ . 1 . 2]" 1
151 1 21 GLN QB 1 22 TRP H 4.100 . 4.100 3.129 2.765 3.357 . 0 0 "[ . 1 . 2]" 1
152 1 21 GLN QB 1 22 TRP HA 4.690 . 4.690 4.547 4.379 4.727 0.037 13 0 "[ . 1 . 2]" 1
153 1 21 GLN QB 1 22 TRP HE1 4.820 . 4.820 3.517 2.970 3.845 . 0 0 "[ . 1 . 2]" 1
154 1 21 GLN QB 1 23 ILE H 5.260 . 5.260 5.241 5.162 5.323 0.063 7 0 "[ . 1 . 2]" 1
155 1 21 GLN QG 1 22 TRP H 4.760 . 4.760 4.530 3.997 4.774 0.014 11 0 "[ . 1 . 2]" 1
156 1 21 GLN QG 1 22 TRP HE1 5.330 . 5.330 5.234 4.209 5.359 0.029 19 0 "[ . 1 . 2]" 1
157 1 22 TRP H 1 22 TRP HB2 3.960 . 3.960 3.942 3.829 4.007 0.047 4 0 "[ . 1 . 2]" 1
158 1 22 TRP H 1 22 TRP HB3 3.960 . 3.960 3.567 3.467 3.755 . 0 0 "[ . 1 . 2]" 1
159 1 22 TRP H 1 22 TRP HD1 3.880 . 3.880 2.629 2.142 3.218 . 0 0 "[ . 1 . 2]" 1
160 1 22 TRP H 1 22 TRP HE1 4.680 . 4.680 4.454 4.254 4.731 0.051 4 0 "[ . 1 . 2]" 1
161 1 22 TRP H 1 23 ILE H 3.740 . 3.740 2.529 2.210 2.814 . 0 0 "[ . 1 . 2]" 1
162 1 22 TRP H 1 27 ILE MG 4.610 . 4.610 3.198 2.835 3.465 . 0 0 "[ . 1 . 2]" 1
163 1 22 TRP HA 1 22 TRP HD1 4.200 . 4.200 4.047 3.914 4.221 0.021 12 0 "[ . 1 . 2]" 1
164 1 22 TRP HA 1 26 GLY H 4.720 . 4.720 3.682 2.978 4.226 . 0 0 "[ . 1 . 2]" 1
165 1 22 TRP QB 1 22 TRP HE1 4.520 . 4.520 4.498 4.451 4.535 0.015 19 0 "[ . 1 . 2]" 1
166 1 22 TRP QB 1 23 ILE H 4.270 . 4.270 4.017 3.956 4.045 . 0 0 "[ . 1 . 2]" 1
167 1 22 TRP QB 1 26 GLY H 4.890 . 4.890 3.501 1.965 4.319 . 0 0 "[ . 1 . 2]" 1
168 1 22 TRP HB2 1 23 ILE H 5.080 . 5.080 4.387 4.289 4.439 . 0 0 "[ . 1 . 2]" 1
169 1 22 TRP HB3 1 23 ILE H 5.080 . 5.080 4.661 4.638 4.679 . 0 0 "[ . 1 . 2]" 1
170 1 23 ILE H 1 24 PRO QG 3.950 . 3.950 3.872 3.682 4.007 0.057 3 0 "[ . 1 . 2]" 1
171 1 23 ILE H 1 27 ILE HB 4.420 . 4.420 4.200 3.185 4.444 0.024 16 0 "[ . 1 . 2]" 1
172 1 23 ILE H 1 27 ILE QG 4.430 . 4.430 4.425 4.232 4.479 0.049 11 0 "[ . 1 . 2]" 1
173 1 23 ILE H 1 27 ILE MG 3.930 . 3.930 2.385 1.950 2.565 . 0 0 "[ . 1 . 2]" 1
174 1 24 PRO QB 1 25 ALA H 4.610 . 4.610 2.919 2.035 3.774 . 0 0 "[ . 1 . 2]" 1
175 1 24 PRO QB 1 26 GLY H 5.290 . 5.290 5.165 4.724 5.342 0.052 13 0 "[ . 1 . 2]" 1
176 1 24 PRO QG 1 25 ALA H 4.400 . 4.400 2.548 1.812 3.306 . 0 0 "[ . 1 . 2]" 1
177 1 24 PRO QG 1 25 ALA HA 4.920 . 4.920 4.580 4.403 4.716 . 0 0 "[ . 1 . 2]" 1
178 1 24 PRO QG 1 26 GLY QA 5.250 . 5.250 4.666 4.442 5.112 . 0 0 "[ . 1 . 2]" 1
179 1 25 ALA H 1 25 ALA MB 3.180 . 3.180 2.963 2.899 2.993 . 0 0 "[ . 1 . 2]" 1
180 1 25 ALA H 1 29 VAL QG 5.400 . 5.400 5.315 4.780 5.437 0.037 9 0 "[ . 1 . 2]" 1
181 1 25 ALA HA 1 26 GLY H 3.440 . 3.440 2.257 2.166 2.401 . 0 0 "[ . 1 . 2]" 1
182 1 25 ALA HA 1 27 ILE H 5.080 . 5.080 4.252 3.933 4.485 . 0 0 "[ . 1 . 2]" 1
183 1 25 ALA HA 1 29 VAL QG 4.890 . 4.890 4.326 3.701 5.005 0.115 3 0 "[ . 1 . 2]" 1
184 1 25 ALA MB 1 26 GLY H 3.560 . 3.560 3.575 3.419 3.664 0.104 3 0 "[ . 1 . 2]" 1
185 1 25 ALA MB 1 26 GLY QA 4.660 . 4.660 3.875 3.786 3.930 . 0 0 "[ . 1 . 2]" 1
186 1 26 GLY H 1 27 ILE H 4.090 . 4.090 2.209 2.148 2.271 . 0 0 "[ . 1 . 2]" 1
187 1 26 GLY H 1 27 ILE HB 4.500 . 4.500 4.296 4.036 4.468 . 0 0 "[ . 1 . 2]" 1
188 1 26 GLY H 1 27 ILE MG 4.800 . 4.800 3.558 3.311 4.360 . 0 0 "[ . 1 . 2]" 1
189 1 27 ILE H 1 27 ILE HG12 5.310 . 5.310 4.819 4.701 4.866 . 0 0 "[ . 1 . 2]" 1
190 1 27 ILE H 1 27 ILE QG 4.620 . 4.620 4.108 3.988 4.156 . 0 0 "[ . 1 . 2]" 1
191 1 27 ILE H 1 27 ILE HG13 5.310 . 5.310 4.453 4.301 4.543 . 0 0 "[ . 1 . 2]" 1
192 1 27 ILE H 1 27 ILE MG 4.740 . 4.740 2.062 1.873 2.608 . 0 0 "[ . 1 . 2]" 1
193 1 27 ILE H 1 28 GLY H 4.300 . 4.300 2.111 1.977 2.463 . 0 0 "[ . 1 . 2]" 1
194 1 27 ILE H 1 28 GLY QA 4.790 . 4.790 4.167 4.080 4.392 . 0 0 "[ . 1 . 2]" 1
195 1 27 ILE HA 1 27 ILE MG 3.520 . 3.520 3.172 3.140 3.183 . 0 0 "[ . 1 . 2]" 1
196 1 27 ILE HB 1 28 GLY H 4.280 . 4.280 3.873 3.685 4.050 . 0 0 "[ . 1 . 2]" 1
197 1 27 ILE HB 1 31 GLY H 5.210 . 5.210 5.209 5.002 5.263 0.053 1 0 "[ . 1 . 2]" 1
198 1 27 ILE HB 1 31 GLY QA 4.690 . 4.690 4.317 4.165 4.441 . 0 0 "[ . 1 . 2]" 1
199 1 27 ILE QG 1 27 ILE MG 3.260 . 3.260 2.079 1.929 2.118 . 0 0 "[ . 1 . 2]" 1
200 1 27 ILE QG 1 31 GLY QA 5.340 . 5.340 3.843 2.250 4.404 . 0 0 "[ . 1 . 2]" 1
201 1 27 ILE HG12 1 28 GLY H 5.010 . 5.010 4.814 4.326 5.065 0.055 7 0 "[ . 1 . 2]" 1
202 1 27 ILE HG13 1 28 GLY H 5.010 . 5.010 4.117 3.840 4.812 . 0 0 "[ . 1 . 2]" 1
203 1 27 ILE MG 1 31 GLY QA 3.800 . 3.800 3.931 3.879 3.974 0.174 8 0 "[ . 1 . 2]" 1
204 1 28 GLY H 1 29 VAL H 3.900 . 3.900 2.173 1.968 2.332 . 0 0 "[ . 1 . 2]" 1
205 1 28 GLY H 1 29 VAL HA 5.060 . 5.060 4.724 4.654 4.771 . 0 0 "[ . 1 . 2]" 1
206 1 28 GLY H 1 29 VAL HB 4.400 . 4.400 4.452 4.434 4.465 0.065 16 0 "[ . 1 . 2]" 1
207 1 28 GLY H 1 29 VAL QG 3.980 . 3.980 3.299 3.089 3.430 . 0 0 "[ . 1 . 2]" 1
208 1 28 GLY H 1 31 GLY H 4.860 . 4.860 2.702 2.359 3.413 . 0 0 "[ . 1 . 2]" 1
209 1 28 GLY H 1 31 GLY QA 5.500 . 5.500 3.515 3.220 4.313 . 0 0 "[ . 1 . 2]" 1
210 1 28 GLY QA 1 32 VAL H 5.190 . 5.190 2.110 1.937 2.528 . 0 0 "[ . 1 . 2]" 1
211 1 29 VAL H 1 29 VAL HB 3.570 . 3.570 2.412 2.275 2.643 . 0 0 "[ . 1 . 2]" 1
212 1 29 VAL H 1 29 VAL QG 3.450 . 3.450 2.289 1.959 2.487 . 0 0 "[ . 1 . 2]" 1
213 1 29 VAL H 1 30 THR H 4.280 . 4.280 2.513 2.308 2.612 . 0 0 "[ . 1 . 2]" 1
214 1 29 VAL H 1 31 GLY H 5.070 . 5.070 3.385 3.166 3.486 . 0 0 "[ . 1 . 2]" 1
215 1 29 VAL H 1 32 VAL H 5.500 . 5.500 4.220 4.056 4.356 . 0 0 "[ . 1 . 2]" 1
216 1 29 VAL HA 1 29 VAL MG1 3.420 . 3.420 3.200 3.187 3.212 . 0 0 "[ . 1 . 2]" 1
217 1 29 VAL HA 1 29 VAL QG 2.980 . 2.980 2.173 2.034 2.308 . 0 0 "[ . 1 . 2]" 1
218 1 29 VAL HA 1 29 VAL MG2 3.420 . 3.420 2.212 2.058 2.367 . 0 0 "[ . 1 . 2]" 1
219 1 29 VAL HA 1 33 VAL H 3.980 . 3.980 4.017 3.992 4.048 0.068 1 0 "[ . 1 . 2]" 1
220 1 29 VAL HB 1 30 THR H 4.380 . 4.380 3.746 3.656 3.972 . 0 0 "[ . 1 . 2]" 1
221 1 29 VAL QG 1 30 THR H 4.250 . 4.250 1.951 1.868 2.044 . 0 0 "[ . 1 . 2]" 1
222 1 29 VAL QG 1 30 THR HB 3.370 . 3.370 2.839 2.703 2.983 . 0 0 "[ . 1 . 2]" 1
223 1 29 VAL QG 1 31 GLY H 4.690 . 4.690 3.440 3.283 3.543 . 0 0 "[ . 1 . 2]" 1
224 1 30 THR H 1 30 THR HB 4.110 . 4.110 2.546 2.499 2.636 . 0 0 "[ . 1 . 2]" 1
225 1 30 THR H 1 30 THR MG 4.220 . 4.220 3.799 3.744 3.855 . 0 0 "[ . 1 . 2]" 1
226 1 30 THR H 1 31 GLY H 4.280 . 4.280 1.848 1.810 1.911 . 0 0 "[ . 1 . 2]" 1
227 1 30 THR HA 1 31 GLY QA 4.480 . 4.480 4.396 4.393 4.399 . 0 0 "[ . 1 . 2]" 1
228 1 30 THR HA 1 34 ILE HB 4.420 . 4.420 3.156 2.757 3.398 . 0 0 "[ . 1 . 2]" 1
229 1 30 THR HB 1 31 GLY H 4.630 . 4.630 3.193 3.066 3.278 . 0 0 "[ . 1 . 2]" 1
230 1 30 THR MG 1 31 GLY H 3.820 . 3.820 3.753 3.635 3.795 . 0 0 "[ . 1 . 2]" 1
231 1 30 THR MG 1 31 GLY QA 3.480 . 3.480 3.455 3.331 3.495 0.015 11 0 "[ . 1 . 2]" 1
232 1 30 THR MG 1 34 ILE MG 3.380 . 3.380 3.390 3.351 3.402 0.022 18 0 "[ . 1 . 2]" 1
233 1 31 GLY H 1 32 VAL H 3.760 . 3.760 2.533 2.445 2.626 . 0 0 "[ . 1 . 2]" 1
234 1 31 GLY QA 1 32 VAL QG 4.680 . 4.680 3.473 3.299 3.606 . 0 0 "[ . 1 . 2]" 1
235 1 31 GLY QA 1 34 ILE HB 4.950 . 4.950 3.977 3.907 4.079 . 0 0 "[ . 1 . 2]" 1
236 1 32 VAL H 1 32 VAL HB 3.750 . 3.750 2.468 2.378 2.571 . 0 0 "[ . 1 . 2]" 1
237 1 32 VAL H 1 32 VAL QG 3.800 . 3.800 2.421 2.199 2.611 . 0 0 "[ . 1 . 2]" 1
238 1 32 VAL H 1 33 VAL H 4.070 . 4.070 2.587 2.549 2.623 . 0 0 "[ . 1 . 2]" 1
239 1 32 VAL H 1 33 VAL HA 5.500 . 5.500 5.150 5.123 5.178 . 0 0 "[ . 1 . 2]" 1
240 1 32 VAL H 1 33 VAL HB 4.290 . 4.290 4.368 4.358 4.383 0.093 17 0 "[ . 1 . 2]" 1
241 1 32 VAL H 1 34 ILE HB 5.090 . 5.090 5.149 5.128 5.164 0.074 17 0 "[ . 1 . 2]" 1
242 1 32 VAL H 1 35 ALA MB 4.930 . 4.930 4.837 4.751 4.945 0.015 11 0 "[ . 1 . 2]" 1
243 1 32 VAL HB 1 33 VAL H 3.460 . 3.460 2.183 2.108 2.261 . 0 0 "[ . 1 . 2]" 1
244 1 33 VAL H 1 33 VAL QG 3.440 . 3.440 2.166 1.978 2.291 . 0 0 "[ . 1 . 2]" 1
245 1 33 VAL H 1 36 VAL QG 3.270 . 3.270 3.312 3.286 3.342 0.072 1 0 "[ . 1 . 2]" 1
246 1 33 VAL HA 1 34 ILE HB 5.480 . 5.480 5.542 5.524 5.568 0.088 11 0 "[ . 1 . 2]" 1
247 1 33 VAL HA 1 35 ALA MB 5.500 . 5.500 5.358 5.148 5.454 . 0 0 "[ . 1 . 2]" 1
248 1 33 VAL HA 1 36 VAL QG 3.570 . 3.570 1.866 1.762 2.029 . 0 0 "[ . 1 . 2]" 1
249 1 33 VAL HB 1 34 ILE H 3.720 . 3.720 2.841 2.794 2.911 . 0 0 "[ . 1 . 2]" 1
250 1 33 VAL QG 1 34 ILE HA 3.490 . 3.490 3.248 3.200 3.346 . 0 0 "[ . 1 . 2]" 1
251 1 33 VAL QG 1 37 ILE HB 3.300 . 3.300 3.344 3.313 3.363 0.063 13 0 "[ . 1 . 2]" 1
252 1 34 ILE H 1 34 ILE HB 3.760 . 3.760 2.278 2.253 2.298 . 0 0 "[ . 1 . 2]" 1
253 1 34 ILE H 1 34 ILE MG 3.470 . 3.470 2.550 2.520 2.592 . 0 0 "[ . 1 . 2]" 1
254 1 34 ILE H 1 35 ALA MB 4.730 . 4.730 4.126 4.087 4.168 . 0 0 "[ . 1 . 2]" 1
255 1 34 ILE H 1 36 VAL QG 3.870 . 3.870 3.702 3.640 3.890 0.020 11 0 "[ . 1 . 2]" 1
256 1 34 ILE HA 1 34 ILE MG 3.310 . 3.310 3.169 3.160 3.178 . 0 0 "[ . 1 . 2]" 1
257 1 34 ILE HA 1 38 ALA MB 4.520 . 4.520 4.231 4.043 4.405 . 0 0 "[ . 1 . 2]" 1
258 1 34 ILE HB 1 35 ALA H 3.840 . 3.840 3.671 3.607 3.713 . 0 0 "[ . 1 . 2]" 1
259 1 34 ILE MG 1 35 ALA H 3.650 . 3.650 1.956 1.920 1.986 . 0 0 "[ . 1 . 2]" 1
260 1 34 ILE MG 1 35 ALA HA 3.620 . 3.620 3.138 3.082 3.205 . 0 0 "[ . 1 . 2]" 1
261 1 34 ILE MG 1 35 ALA MB 3.470 . 3.470 2.763 2.633 2.803 . 0 0 "[ . 1 . 2]" 1
262 1 35 ALA H 1 35 ALA MB 3.270 . 3.270 2.121 2.094 2.169 . 0 0 "[ . 1 . 2]" 1
263 1 35 ALA H 1 36 VAL QG 3.990 . 3.990 3.395 3.310 3.454 . 0 0 "[ . 1 . 2]" 1
264 1 35 ALA H 1 38 ALA H 5.270 . 5.270 4.467 4.356 4.614 . 0 0 "[ . 1 . 2]" 1
265 1 35 ALA HA 1 37 ILE H 4.660 . 4.660 4.508 4.370 4.667 0.007 11 0 "[ . 1 . 2]" 1
266 1 35 ALA HA 1 38 ALA H 3.720 . 3.720 3.600 3.532 3.688 . 0 0 "[ . 1 . 2]" 1
267 1 35 ALA MB 1 36 VAL H 3.650 . 3.650 2.937 2.898 2.976 . 0 0 "[ . 1 . 2]" 1
268 1 35 ALA MB 1 36 VAL HA 4.010 . 4.010 3.892 3.846 3.916 . 0 0 "[ . 1 . 2]" 1
269 1 36 VAL H 1 36 VAL HB 3.700 . 3.700 3.135 2.824 3.667 . 0 0 "[ . 1 . 2]" 1
270 1 36 VAL H 1 36 VAL MG1 3.580 . 3.580 2.289 1.892 3.729 0.149 18 0 "[ . 1 . 2]" 1
271 1 36 VAL H 1 36 VAL QG 3.080 . 3.080 1.947 1.887 2.041 . 0 0 "[ . 1 . 2]" 1
272 1 36 VAL H 1 36 VAL MG2 3.580 . 3.580 3.020 1.991 3.719 0.139 2 0 "[ . 1 . 2]" 1
273 1 36 VAL H 1 37 ILE H 4.050 . 4.050 2.302 2.263 2.351 . 0 0 "[ . 1 . 2]" 1
274 1 36 VAL H 1 37 ILE HB 4.220 . 4.220 4.307 4.294 4.332 0.112 19 0 "[ . 1 . 2]" 1
275 1 36 VAL H 1 38 ALA H 4.860 . 4.860 3.661 3.578 3.716 . 0 0 "[ . 1 . 2]" 1
276 1 36 VAL HA 1 39 LEU H 4.340 . 4.340 4.140 4.037 4.217 . 0 0 "[ . 1 . 2]" 1
277 1 36 VAL HA 1 39 LEU QB 4.020 . 4.020 4.028 3.929 4.047 0.027 9 0 "[ . 1 . 2]" 1
278 1 36 VAL HB 1 37 ILE H 4.330 . 4.330 3.761 2.453 4.087 . 0 0 "[ . 1 . 2]" 1
279 1 36 VAL QG 1 39 LEU H 4.690 . 4.690 4.585 4.428 4.702 0.012 1 0 "[ . 1 . 2]" 1
280 1 36 VAL QG 1 40 PHE QB 4.110 . 4.110 3.980 3.792 4.142 0.032 13 0 "[ . 1 . 2]" 1
281 1 37 ILE H 1 37 ILE HB 3.540 . 3.540 2.314 2.294 2.338 . 0 0 "[ . 1 . 2]" 1
282 1 37 ILE H 1 37 ILE MG 3.650 . 3.650 3.697 3.688 3.705 0.055 11 0 "[ . 1 . 2]" 1
283 1 37 ILE H 1 38 ALA H 3.690 . 3.690 2.424 2.310 2.556 . 0 0 "[ . 1 . 2]" 1
284 1 37 ILE H 1 38 ALA MB 4.240 . 4.240 3.957 3.849 4.095 . 0 0 "[ . 1 . 2]" 1
285 1 37 ILE H 1 39 LEU H 4.630 . 4.630 4.221 4.126 4.328 . 0 0 "[ . 1 . 2]" 1
286 1 37 ILE H 1 40 PHE QB 5.190 . 5.190 5.108 4.901 5.206 0.016 10 0 "[ . 1 . 2]" 1
287 1 37 ILE HA 1 37 ILE MG 3.310 . 3.310 2.484 2.455 2.508 . 0 0 "[ . 1 . 2]" 1
288 1 37 ILE HA 1 39 LEU QB 4.560 . 4.560 4.579 4.567 4.603 0.043 6 0 "[ . 1 . 2]" 1
289 1 37 ILE HA 1 40 PHE H 4.190 . 4.190 3.312 3.273 3.349 . 0 0 "[ . 1 . 2]" 1
290 1 37 ILE HA 1 40 PHE QB 4.050 . 4.050 2.724 2.584 2.836 . 0 0 "[ . 1 . 2]" 1
291 1 37 ILE HA 1 41 ALA H 4.100 . 4.100 3.520 3.416 3.611 . 0 0 "[ . 1 . 2]" 1
292 1 37 ILE HB 1 38 ALA H 3.660 . 3.660 2.691 2.646 2.730 . 0 0 "[ . 1 . 2]" 1
293 1 37 ILE HB 1 38 ALA MB 4.180 . 4.180 4.266 4.256 4.275 0.095 4 0 "[ . 1 . 2]" 1
294 1 37 ILE HB 1 41 ALA MB 3.920 . 3.920 3.984 3.967 3.996 0.076 19 0 "[ . 1 . 2]" 1
295 1 37 ILE MG 1 38 ALA H 3.490 . 3.490 3.298 3.247 3.371 . 0 0 "[ . 1 . 2]" 1
296 1 37 ILE MG 1 41 ALA H 3.750 . 3.750 3.147 3.081 3.219 . 0 0 "[ . 1 . 2]" 1
297 1 38 ALA H 1 38 ALA MB 3.340 . 3.340 2.075 2.018 2.206 . 0 0 "[ . 1 . 2]" 1
298 1 38 ALA H 1 39 LEU H 3.880 . 3.880 2.919 2.902 2.936 . 0 0 "[ . 1 . 2]" 1
299 1 38 ALA HA 1 41 ALA MB 3.110 . 3.110 2.796 2.707 2.885 . 0 0 "[ . 1 . 2]" 1
300 1 38 ALA MB 1 39 LEU H 3.360 . 3.360 2.791 2.718 2.842 . 0 0 "[ . 1 . 2]" 1
301 1 39 LEU H 1 39 LEU QB 3.260 . 3.260 2.237 2.206 2.260 . 0 0 "[ . 1 . 2]" 1
302 1 39 LEU H 1 39 LEU QD 3.550 . 3.550 3.701 3.686 3.714 0.164 7 0 "[ . 1 . 2]" 1
303 1 39 LEU H 1 40 PHE QB 4.590 . 4.590 4.229 4.159 4.299 . 0 0 "[ . 1 . 2]" 1
304 1 39 LEU HA 1 39 LEU QD 3.460 . 3.460 1.992 1.950 2.045 . 0 0 "[ . 1 . 2]" 1
305 1 39 LEU HA 1 39 LEU HG 3.500 . 3.500 3.472 3.461 3.485 . 0 0 "[ . 1 . 2]" 1
306 1 39 LEU QB 1 40 PHE H 3.800 . 3.800 2.100 2.064 2.142 . 0 0 "[ . 1 . 2]" 1
307 1 39 LEU QB 1 40 PHE HA 4.580 . 4.580 4.121 4.062 4.186 . 0 0 "[ . 1 . 2]" 1
308 1 39 LEU QB 1 40 PHE QB 4.540 . 4.540 3.688 3.639 3.787 . 0 0 "[ . 1 . 2]" 1
309 1 39 LEU QD 1 40 PHE H 3.780 . 3.780 3.482 3.428 3.526 . 0 0 "[ . 1 . 2]" 1
310 1 39 LEU QD 1 42 ILE H 3.490 . 3.490 3.558 3.544 3.568 0.078 9 0 "[ . 1 . 2]" 1
311 1 39 LEU HG 1 40 PHE H 3.770 . 3.770 3.139 2.966 3.294 . 0 0 "[ . 1 . 2]" 1
312 1 39 LEU HG 1 40 PHE HA 3.930 . 3.930 3.529 3.356 3.700 . 0 0 "[ . 1 . 2]" 1
313 1 39 LEU HG 1 40 PHE QB 4.240 . 4.240 4.247 4.242 4.251 0.011 13 0 "[ . 1 . 2]" 1
314 1 40 PHE H 1 40 PHE QB 3.200 . 3.200 2.102 2.039 2.250 . 0 0 "[ . 1 . 2]" 1
315 1 40 PHE H 1 41 ALA H 3.430 . 3.430 2.707 2.683 2.732 . 0 0 "[ . 1 . 2]" 1
316 1 40 PHE HA 1 44 LYS QG 4.190 . 4.190 4.225 4.217 4.258 0.068 10 0 "[ . 1 . 2]" 1
317 1 40 PHE QB 1 41 ALA H 3.590 . 3.590 2.937 2.881 3.007 . 0 0 "[ . 1 . 2]" 1
318 1 40 PHE QB 1 41 ALA MB 4.370 . 4.370 3.946 3.912 3.988 . 0 0 "[ . 1 . 2]" 1
319 1 41 ALA H 1 41 ALA MB 3.210 . 3.210 2.214 2.204 2.231 . 0 0 "[ . 1 . 2]" 1
320 1 41 ALA MB 1 42 ILE H 3.750 . 3.750 2.934 2.892 2.966 . 0 0 "[ . 1 . 2]" 1
321 1 41 ALA MB 1 44 LYS QG 3.660 . 3.660 3.654 3.474 3.687 0.027 12 0 "[ . 1 . 2]" 1
322 1 42 ILE H 1 42 ILE HB 3.410 . 3.410 2.637 2.590 2.765 . 0 0 "[ . 1 . 2]" 1
323 1 42 ILE H 1 42 ILE MG 3.740 . 3.740 3.789 3.773 3.796 0.056 9 0 "[ . 1 . 2]" 1
324 1 42 ILE H 1 43 ALA H 3.730 . 3.730 2.358 2.282 2.601 . 0 0 "[ . 1 . 2]" 1
325 1 42 ILE H 1 44 LYS H 5.140 . 5.140 3.886 3.810 4.355 . 0 0 "[ . 1 . 2]" 1
326 1 42 ILE H 1 45 PHE QB 4.950 . 4.950 4.479 4.342 4.601 . 0 0 "[ . 1 . 2]" 1
327 1 42 ILE HA 1 42 ILE MG 3.410 . 3.410 2.267 2.120 2.333 . 0 0 "[ . 1 . 2]" 1
328 1 42 ILE HA 1 43 ALA MB 4.780 . 4.780 4.941 4.928 4.948 0.168 12 0 "[ . 1 . 2]" 1
329 1 42 ILE HA 1 45 PHE H 4.280 . 4.280 3.049 2.955 3.473 . 0 0 "[ . 1 . 2]" 1
330 1 42 ILE HA 1 45 PHE QB 4.380 . 4.380 2.304 2.066 2.622 . 0 0 "[ . 1 . 2]" 1
331 1 42 ILE HA 1 46 VAL H 4.560 . 4.560 3.639 3.404 4.571 0.011 17 0 "[ . 1 . 2]" 1
332 1 42 ILE HB 1 43 ALA H 3.800 . 3.800 2.584 2.178 2.759 . 0 0 "[ . 1 . 2]" 1
333 1 42 ILE HB 1 43 ALA HA 4.310 . 4.310 4.038 3.796 4.109 . 0 0 "[ . 1 . 2]" 1
334 1 42 ILE HB 1 43 ALA MB 4.270 . 4.270 3.898 3.638 4.024 . 0 0 "[ . 1 . 2]" 1
335 1 42 ILE HB 1 44 LYS H 5.090 . 5.090 4.891 4.716 5.096 0.006 12 0 "[ . 1 . 2]" 1
336 1 42 ILE HB 1 45 PHE H 4.990 . 4.990 5.028 5.010 5.069 0.079 10 0 "[ . 1 . 2]" 1
337 1 42 ILE HB 1 47 PHE HE1 4.520 . 4.520 4.532 4.522 4.561 0.041 12 0 "[ . 1 . 2]" 1
338 1 42 ILE MG 1 43 ALA H 3.720 . 3.720 3.636 3.428 3.730 0.010 10 0 "[ . 1 . 2]" 1
339 1 42 ILE MG 1 43 ALA HA 3.740 . 3.740 3.727 3.638 3.761 0.021 19 0 "[ . 1 . 2]" 1
340 1 43 ALA H 1 43 ALA MB 3.240 . 3.240 2.137 2.019 2.184 . 0 0 "[ . 1 . 2]" 1
341 1 43 ALA H 1 44 LYS H 3.980 . 3.980 2.663 2.515 3.057 . 0 0 "[ . 1 . 2]" 1
342 1 43 ALA H 1 44 LYS QB 5.340 . 5.340 5.194 5.073 5.362 0.022 17 0 "[ . 1 . 2]" 1
343 1 43 ALA H 1 44 LYS QD 5.270 . 5.270 5.288 5.275 5.340 0.070 10 0 "[ . 1 . 2]" 1
344 1 43 ALA H 1 45 PHE H 5.070 . 5.070 3.817 3.723 3.991 . 0 0 "[ . 1 . 2]" 1
345 1 43 ALA H 1 46 VAL H 5.350 . 5.350 4.651 4.543 5.109 . 0 0 "[ . 1 . 2]" 1
346 1 43 ALA MB 1 44 LYS QG 3.380 . 3.380 3.414 3.400 3.447 0.067 16 0 "[ . 1 . 2]" 1
347 1 43 ALA MB 1 46 VAL H 4.720 . 4.720 4.784 4.734 4.797 0.077 16 0 "[ . 1 . 2]" 1
348 1 43 ALA MB 1 47 PHE HD1 4.600 . 4.600 3.490 2.787 3.766 . 0 0 "[ . 1 . 2]" 1
349 1 44 LYS H 1 44 LYS QB 3.160 . 3.160 2.915 2.643 2.963 . 0 0 "[ . 1 . 2]" 1
350 1 44 LYS H 1 44 LYS QG 3.700 . 3.700 1.701 1.604 1.856 . 0 0 "[ . 1 . 2]" 1
351 1 44 LYS H 1 45 PHE HA 5.500 . 5.500 4.954 4.897 5.292 . 0 0 "[ . 1 . 2]" 1
352 1 44 LYS H 1 45 PHE HB2 5.370 . 5.370 4.338 4.055 4.781 . 0 0 "[ . 1 . 2]" 1
353 1 44 LYS H 1 45 PHE QB 4.690 . 4.690 4.044 3.921 4.469 . 0 0 "[ . 1 . 2]" 1
354 1 44 LYS H 1 45 PHE HB3 5.370 . 5.370 4.892 4.518 5.376 0.006 17 0 "[ . 1 . 2]" 1
355 1 44 LYS HA 1 44 LYS QD 4.210 . 4.210 4.195 4.023 4.324 0.114 10 0 "[ . 1 . 2]" 1
356 1 44 LYS HA 1 44 LYS QG 3.270 . 3.270 3.287 3.250 3.319 0.049 12 0 "[ . 1 . 2]" 1
357 1 44 LYS HA 1 47 PHE HD1 4.210 . 4.210 4.248 4.225 4.267 0.057 12 0 "[ . 1 . 2]" 1
358 1 44 LYS QB 1 45 PHE H 4.060 . 4.060 3.608 3.575 3.639 . 0 0 "[ . 1 . 2]" 1
359 1 44 LYS QB 1 45 PHE QB 4.820 . 4.820 4.533 4.404 4.822 0.002 17 0 "[ . 1 . 2]" 1
360 1 44 LYS QD 1 45 PHE QB 5.280 . 5.280 3.653 2.975 4.866 . 0 0 "[ . 1 . 2]" 1
361 1 44 LYS QD 1 45 PHE HD2 4.550 . 4.550 4.123 3.445 4.578 0.028 10 0 "[ . 1 . 2]" 1
362 1 44 LYS QG 1 45 PHE H 4.200 . 4.200 2.634 2.478 2.724 . 0 0 "[ . 1 . 2]" 1
363 1 44 LYS QG 1 45 PHE QB 4.810 . 4.810 3.602 3.426 3.730 . 0 0 "[ . 1 . 2]" 1
364 1 45 PHE H 1 45 PHE HB2 4.150 . 4.150 2.466 2.224 2.706 . 0 0 "[ . 1 . 2]" 1
365 1 45 PHE H 1 45 PHE QB 3.620 . 3.620 2.281 2.175 2.340 . 0 0 "[ . 1 . 2]" 1
366 1 45 PHE H 1 45 PHE HB3 4.150 . 4.150 2.770 2.504 3.081 . 0 0 "[ . 1 . 2]" 1
367 1 45 PHE H 1 46 VAL QG 5.210 . 5.210 3.801 3.622 4.277 . 0 0 "[ . 1 . 2]" 1
368 1 45 PHE H 1 47 PHE H 4.550 . 4.550 3.526 3.458 3.946 . 0 0 "[ . 1 . 2]" 1
369 1 45 PHE HA 1 45 PHE HD1 4.050 . 4.050 3.469 2.780 3.927 . 0 0 "[ . 1 . 2]" 1
370 1 45 PHE QB 1 46 VAL HA 4.990 . 4.990 4.079 3.911 4.252 . 0 0 "[ . 1 . 2]" 1
371 1 45 PHE QB 1 46 VAL HB 5.190 . 5.190 4.560 4.292 4.716 . 0 0 "[ . 1 . 2]" 1
372 1 45 PHE QB 1 47 PHE H 4.430 . 4.430 4.474 4.389 4.493 0.063 5 0 "[ . 1 . 2]" 1
373 1 45 PHE HB2 1 46 VAL H 4.180 . 4.180 3.708 3.417 3.945 . 0 0 "[ . 1 . 2]" 1
374 1 45 PHE HB3 1 46 VAL H 4.180 . 4.180 2.780 2.370 3.009 . 0 0 "[ . 1 . 2]" 1
375 1 45 PHE HD1 1 46 VAL HA 4.430 . 4.430 3.662 3.017 4.454 0.024 10 0 "[ . 1 . 2]" 1
376 1 46 VAL H 1 46 VAL HB 3.580 . 3.580 2.578 2.561 2.648 . 0 0 "[ . 1 . 2]" 1
377 1 46 VAL H 1 46 VAL MG1 4.030 . 4.030 3.819 3.810 3.842 . 0 0 "[ . 1 . 2]" 1
378 1 46 VAL H 1 46 VAL QG 3.240 . 3.240 2.335 2.240 2.472 . 0 0 "[ . 1 . 2]" 1
379 1 46 VAL H 1 46 VAL MG2 4.030 . 4.030 2.356 2.256 2.504 . 0 0 "[ . 1 . 2]" 1
380 1 46 VAL H 1 47 PHE H 3.670 . 3.670 2.257 2.132 2.464 . 0 0 "[ . 1 . 2]" 1
381 1 46 VAL HA 1 46 VAL QG 3.050 . 3.050 2.082 2.055 2.145 . 0 0 "[ . 1 . 2]" 1
382 1 46 VAL HB 1 47 PHE H 4.390 . 4.390 3.260 2.527 3.632 . 0 0 "[ . 1 . 2]" 1
383 1 46 VAL HB 1 47 PHE HD1 4.650 . 4.650 2.599 2.418 3.699 . 0 0 "[ . 1 . 2]" 1
384 1 46 VAL QG 1 47 PHE HD1 4.390 . 4.390 3.431 3.288 4.215 . 0 0 "[ . 1 . 2]" 1
385 1 47 PHE H 1 47 PHE QB 3.660 . 3.660 2.869 2.782 3.262 . 0 0 "[ . 1 . 2]" 1
386 1 47 PHE HA 1 47 PHE HD1 3.870 . 3.870 3.841 3.743 3.884 0.014 6 0 "[ . 1 . 2]" 1
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