Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447498 | 2kq8 RC | 16592 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kq8
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 530
_Distance_constraint_stats_list.Viol_count 622
_Distance_constraint_stats_list.Viol_total 855.840
_Distance_constraint_stats_list.Viol_max 0.342
_Distance_constraint_stats_list.Viol_rms 0.0216
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0688
_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 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ASN 0.752 0.175 8 0 "[ . 1 . 2]"
1 13 ASN 1.319 0.222 3 0 "[ . 1 . 2]"
1 14 VAL 4.299 0.223 16 0 "[ . 1 . 2]"
1 15 ARG 0.738 0.162 20 0 "[ . 1 . 2]"
1 16 SER 1.236 0.141 12 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 THR 1.460 0.124 10 0 "[ . 1 . 2]"
1 21 ASN 0.090 0.046 5 0 "[ . 1 . 2]"
1 22 TYR 0.364 0.069 14 0 "[ . 1 . 2]"
1 23 ARG 0.228 0.119 19 0 "[ . 1 . 2]"
1 24 ILE 0.865 0.141 12 0 "[ . 1 . 2]"
1 25 ILE 7.535 0.188 13 0 "[ . 1 . 2]"
1 26 GLY 1.947 0.213 11 0 "[ . 1 . 2]"
1 27 ALA 1.319 0.222 3 0 "[ . 1 . 2]"
1 29 PRO 0.885 0.144 18 0 "[ . 1 . 2]"
1 34 VAL 0.426 0.102 8 0 "[ . 1 . 2]"
1 37 ILE 0.388 0.138 18 0 "[ . 1 . 2]"
1 38 SER 3.534 0.140 15 0 "[ . 1 . 2]"
1 39 GLU 3.811 0.158 20 0 "[ . 1 . 2]"
1 40 ASN 0.607 0.158 20 0 "[ . 1 . 2]"
1 41 SER 0.882 0.165 8 0 "[ . 1 . 2]"
1 42 GLY 0.748 0.165 8 0 "[ . 1 . 2]"
1 43 TRP 3.663 0.182 19 0 "[ . 1 . 2]"
1 44 SER 2.094 0.182 19 0 "[ . 1 . 2]"
1 45 LYS 6.317 0.342 17 0 "[ . 1 . 2]"
1 46 ILE 2.386 0.182 6 0 "[ . 1 . 2]"
1 47 ASN 0.266 0.082 10 0 "[ . 1 . 2]"
1 48 TYR 6.239 0.188 13 0 "[ . 1 . 2]"
1 49 ASN 0.422 0.119 15 0 "[ . 1 . 2]"
1 50 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 GLN 1.808 0.158 11 0 "[ . 1 . 2]"
1 52 THR 0.994 0.158 11 0 "[ . 1 . 2]"
1 53 GLY 0.274 0.079 14 0 "[ . 1 . 2]"
1 54 TYR 0.589 0.092 14 0 "[ . 1 . 2]"
1 55 ILE 0.869 0.072 1 0 "[ . 1 . 2]"
1 56 GLY 0.348 0.114 16 0 "[ . 1 . 2]"
1 57 THR 0.814 0.175 19 0 "[ . 1 . 2]"
1 58 ARG 2.406 0.178 4 0 "[ . 1 . 2]"
1 59 TYR 5.312 0.319 15 0 "[ . 1 . 2]"
1 60 LEU 3.287 0.223 16 0 "[ . 1 . 2]"
1 61 SER 0.485 0.115 14 0 "[ . 1 . 2]"
1 62 LYS 1.661 0.136 15 0 "[ . 1 . 2]"
1 63 LEU 0.070 0.056 20 0 "[ . 1 . 2]"
1 64 GLU 0.000 0.000 . 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 GLY H 1 4 ASP H 3.140 . 3.140 2.298 1.643 2.930 . 0 0 "[ . 1 . 2]" 1
2 1 8 ASN H 1 59 TYR HB3 5.500 . 5.500 5.029 3.215 5.629 0.129 14 0 "[ . 1 . 2]" 1
3 1 8 ASN HA 1 59 TYR HB3 5.500 . 5.500 4.701 2.225 5.675 0.175 8 0 "[ . 1 . 2]" 1
4 1 13 ASN H 1 14 VAL HA 5.500 . 5.500 4.914 4.295 5.338 . 0 0 "[ . 1 . 2]" 1
5 1 13 ASN H 1 14 VAL MG1 6.520 . 6.520 5.434 3.378 6.193 . 0 0 "[ . 1 . 2]" 1
6 1 13 ASN H 1 14 VAL MG2 6.520 . 6.520 3.895 2.741 5.532 . 0 0 "[ . 1 . 2]" 1
7 1 13 ASN H 1 27 ALA HA 4.320 . 4.320 3.663 2.818 4.366 0.046 16 0 "[ . 1 . 2]" 1
8 1 13 ASN H 1 27 ALA MB 5.120 . 5.120 2.869 1.801 4.299 . 0 0 "[ . 1 . 2]" 1
9 1 13 ASN HA 1 14 VAL HA 5.500 . 5.500 4.628 4.502 4.833 . 0 0 "[ . 1 . 2]" 1
10 1 13 ASN HA 1 27 ALA HA 5.500 . 5.500 5.434 3.379 5.722 0.222 3 0 "[ . 1 . 2]" 1
11 1 13 ASN HA 1 27 ALA MB 6.520 . 6.520 4.644 2.007 6.606 0.086 8 0 "[ . 1 . 2]" 1
12 1 14 VAL H 1 14 VAL HB 3.670 . 3.670 2.841 2.546 3.659 . 0 0 "[ . 1 . 2]" 1
13 1 14 VAL H 1 26 GLY H 5.500 . 5.500 5.448 4.639 5.713 0.213 11 0 "[ . 1 . 2]" 1
14 1 14 VAL H 1 26 GLY QA 6.380 . 6.380 4.744 4.218 5.461 . 0 0 "[ . 1 . 2]" 1
15 1 14 VAL H 1 29 PRO QB 6.380 . 6.380 5.863 4.730 6.502 0.122 13 0 "[ . 1 . 2]" 1
16 1 14 VAL H 1 29 PRO QG 5.460 . 5.460 4.892 3.316 5.502 0.042 14 0 "[ . 1 . 2]" 1
17 1 14 VAL H 1 60 LEU HA 5.500 . 5.500 5.577 5.479 5.723 0.223 16 0 "[ . 1 . 2]" 1
18 1 14 VAL HA 1 29 PRO QG 6.390 . 6.390 5.871 4.056 6.503 0.113 17 0 "[ . 1 . 2]" 1
19 1 14 VAL HB 1 26 GLY H 5.500 . 5.500 4.048 3.465 4.923 . 0 0 "[ . 1 . 2]" 1
20 1 14 VAL HB 1 26 GLY HA2 5.500 . 5.500 4.805 3.792 5.589 0.089 20 0 "[ . 1 . 2]" 1
21 1 14 VAL HB 1 26 GLY HA3 5.500 . 5.500 5.168 3.388 5.616 0.116 3 0 "[ . 1 . 2]" 1
22 1 14 VAL QG 1 26 GLY H 8.070 . 8.070 3.992 2.459 4.996 . 0 0 "[ . 1 . 2]" 1
23 1 14 VAL QG 1 27 ALA HA 8.070 . 8.070 2.990 1.778 4.700 . 0 0 "[ . 1 . 2]" 1
24 1 14 VAL QG 1 29 PRO QB 7.550 . 7.550 3.374 2.225 6.513 . 0 0 "[ . 1 . 2]" 1
25 1 14 VAL QG 1 60 LEU HA 7.790 . 7.790 4.283 2.400 5.749 . 0 0 "[ . 1 . 2]" 1
26 1 14 VAL MG1 1 29 PRO HB2 9.220 . 9.220 6.014 3.943 9.364 0.144 18 0 "[ . 1 . 2]" 1
27 1 14 VAL MG1 1 29 PRO HB3 9.220 . 9.220 4.893 2.707 8.215 . 0 0 "[ . 1 . 2]" 1
28 1 14 VAL MG2 1 29 PRO HB2 9.220 . 9.220 4.854 3.650 8.767 . 0 0 "[ . 1 . 2]" 1
29 1 14 VAL MG2 1 29 PRO HB3 9.220 . 9.220 3.779 2.307 7.386 . 0 0 "[ . 1 . 2]" 1
30 1 15 ARG HA 1 15 ARG HD2 5.500 . 5.500 3.248 1.854 4.891 . 0 0 "[ . 1 . 2]" 1
31 1 15 ARG HA 1 15 ARG HD3 5.500 . 5.500 3.411 1.778 4.969 . 0 0 "[ . 1 . 2]" 1
32 1 15 ARG HA 1 25 ILE H 5.500 . 5.500 4.862 3.472 5.662 0.162 20 0 "[ . 1 . 2]" 1
33 1 15 ARG HA 1 25 ILE MG 6.150 . 6.150 4.035 1.686 6.128 . 0 0 "[ . 1 . 2]" 1
34 1 15 ARG HB2 1 16 SER H 5.500 . 5.500 3.810 1.939 4.600 . 0 0 "[ . 1 . 2]" 1
35 1 15 ARG HB3 1 16 SER H 5.500 . 5.500 3.730 1.762 4.507 . 0 0 "[ . 1 . 2]" 1
36 1 15 ARG HD2 1 25 ILE MG 6.520 . 6.520 5.613 2.773 6.568 0.048 11 0 "[ . 1 . 2]" 1
37 1 15 ARG HD3 1 25 ILE MG 6.520 . 6.520 5.562 3.552 6.596 0.076 14 0 "[ . 1 . 2]" 1
38 1 16 SER HA 1 24 ILE MD 6.520 . 6.520 5.408 2.763 6.574 0.054 17 0 "[ . 1 . 2]" 1
39 1 16 SER HA 1 24 ILE QG 6.380 . 6.380 5.572 4.023 6.521 0.141 12 0 "[ . 1 . 2]" 1
40 1 16 SER HA 1 24 ILE MG 6.520 . 6.520 5.216 3.306 6.628 0.108 9 0 "[ . 1 . 2]" 1
41 1 16 SER QB 1 24 ILE MG 7.210 . 7.210 3.996 1.700 6.015 . 0 0 "[ . 1 . 2]" 1
42 1 16 SER QB 1 25 ILE MG 6.150 . 6.150 4.606 2.931 5.404 . 0 0 "[ . 1 . 2]" 1
43 1 16 SER HB2 1 25 ILE MD 6.520 . 6.520 4.275 1.357 6.563 0.043 18 0 "[ . 1 . 2]" 1
44 1 16 SER HB2 1 25 ILE MG 6.520 . 6.520 5.138 3.006 6.574 0.054 20 0 "[ . 1 . 2]" 1
45 1 16 SER HB3 1 25 ILE MD 6.520 . 6.520 4.625 2.408 6.628 0.108 16 0 "[ . 1 . 2]" 1
46 1 16 SER HB3 1 25 ILE MG 6.520 . 6.520 5.507 4.063 6.634 0.114 5 0 "[ . 1 . 2]" 1
47 1 19 GLY QA 1 22 TYR QD 6.380 . 6.380 4.147 2.205 5.978 . 0 0 "[ . 1 . 2]" 1
48 1 20 THR H 1 21 ASN H 2.960 . 2.960 2.457 1.895 2.882 . 0 0 "[ . 1 . 2]" 1
49 1 20 THR H 1 43 TRP HZ2 5.500 . 5.500 4.697 3.686 5.532 0.032 14 0 "[ . 1 . 2]" 1
50 1 20 THR HA 1 22 TYR QD 5.500 . 5.500 5.042 4.042 5.569 0.069 14 0 "[ . 1 . 2]" 1
51 1 20 THR HA 1 43 TRP HH2 5.040 . 5.040 4.856 3.502 5.164 0.124 10 0 "[ . 1 . 2]" 1
52 1 20 THR HA 1 43 TRP HZ2 5.500 . 5.500 5.171 3.395 5.604 0.104 15 0 "[ . 1 . 2]" 1
53 1 20 THR HB 1 21 ASN H 5.160 . 5.160 3.097 1.932 4.354 . 0 0 "[ . 1 . 2]" 1
54 1 20 THR HB 1 43 TRP HZ2 5.500 . 5.500 4.598 3.003 5.572 0.072 5 0 "[ . 1 . 2]" 1
55 1 20 THR MG 1 21 ASN H 6.520 . 6.520 3.392 1.632 4.318 . 0 0 "[ . 1 . 2]" 1
56 1 20 THR MG 1 43 TRP HH2 6.520 . 6.520 2.776 1.978 4.546 . 0 0 "[ . 1 . 2]" 1
57 1 20 THR MG 1 43 TRP HZ2 5.090 . 5.090 3.612 1.492 5.145 0.055 2 0 "[ . 1 . 2]" 1
58 1 21 ASN H 1 21 ASN HB2 4.110 . 4.110 3.035 2.416 3.621 . 0 0 "[ . 1 . 2]" 1
59 1 21 ASN H 1 21 ASN QB 3.900 . 3.900 2.652 2.351 3.099 . 0 0 "[ . 1 . 2]" 1
60 1 21 ASN H 1 21 ASN HB3 4.110 . 4.110 3.154 2.464 3.848 . 0 0 "[ . 1 . 2]" 1
61 1 21 ASN H 1 22 TYR H 4.320 . 4.320 3.789 1.510 4.366 0.046 5 0 "[ . 1 . 2]" 1
62 1 21 ASN H 1 22 TYR QD 5.500 . 5.500 4.325 2.893 5.225 . 0 0 "[ . 1 . 2]" 1
63 1 21 ASN QB 1 22 TYR H 4.440 . 4.440 3.655 2.974 4.019 . 0 0 "[ . 1 . 2]" 1
64 1 21 ASN HB2 1 22 TYR H 4.720 . 4.720 4.309 4.016 4.649 . 0 0 "[ . 1 . 2]" 1
65 1 21 ASN HB3 1 22 TYR H 4.720 . 4.720 4.013 3.041 4.505 . 0 0 "[ . 1 . 2]" 1
66 1 22 TYR H 1 22 TYR QD 5.310 . 5.310 2.771 1.884 3.367 . 0 0 "[ . 1 . 2]" 1
67 1 22 TYR HA 1 22 TYR QD . . 4.350 3.208 2.213 3.755 . 0 0 "[ . 1 . 2]" 1
68 1 22 TYR QD 1 23 ARG H 5.500 . 5.500 4.192 3.350 4.853 . 0 0 "[ . 1 . 2]" 1
69 1 23 ARG H 1 23 ARG HG2 5.500 . 5.500 3.673 1.794 4.604 . 0 0 "[ . 1 . 2]" 1
70 1 23 ARG H 1 23 ARG HG3 5.500 . 5.500 3.594 1.905 4.664 . 0 0 "[ . 1 . 2]" 1
71 1 23 ARG HA 1 23 ARG HD2 5.500 . 5.500 4.434 2.288 4.951 . 0 0 "[ . 1 . 2]" 1
72 1 23 ARG HA 1 23 ARG HD3 5.500 . 5.500 4.448 1.948 5.525 0.025 13 0 "[ . 1 . 2]" 1
73 1 23 ARG HB2 1 24 ILE H 4.380 . 4.380 3.621 2.289 4.375 . 0 0 "[ . 1 . 2]" 1
74 1 23 ARG HB3 1 24 ILE H 4.380 . 4.380 3.653 2.898 4.250 . 0 0 "[ . 1 . 2]" 1
75 1 23 ARG HG2 1 24 ILE H 5.500 . 5.500 4.488 2.563 5.308 . 0 0 "[ . 1 . 2]" 1
76 1 23 ARG HG3 1 24 ILE H 5.500 . 5.500 4.572 1.972 5.619 0.119 19 0 "[ . 1 . 2]" 1
77 1 24 ILE H 1 24 ILE HB 3.950 . 3.950 2.862 2.291 3.662 . 0 0 "[ . 1 . 2]" 1
78 1 24 ILE H 1 24 ILE HG12 5.500 . 5.500 3.462 1.817 4.621 . 0 0 "[ . 1 . 2]" 1
79 1 24 ILE H 1 24 ILE HG13 5.500 . 5.500 3.603 1.735 4.977 . 0 0 "[ . 1 . 2]" 1
80 1 24 ILE MG 1 25 ILE H 5.400 . 5.400 2.907 1.675 4.368 . 0 0 "[ . 1 . 2]" 1
81 1 25 ILE H 1 25 ILE HG12 5.410 . 5.410 3.989 3.265 4.515 . 0 0 "[ . 1 . 2]" 1
82 1 25 ILE H 1 25 ILE QG 4.690 . 4.690 2.705 1.610 3.705 . 0 0 "[ . 1 . 2]" 1
83 1 25 ILE H 1 25 ILE HG13 5.410 . 5.410 2.762 1.614 3.944 . 0 0 "[ . 1 . 2]" 1
84 1 25 ILE H 1 25 ILE MG 4.720 . 4.720 3.832 2.843 4.016 . 0 0 "[ . 1 . 2]" 1
85 1 25 ILE HA 1 25 ILE HB 2.990 . 2.990 2.974 2.599 3.032 0.042 14 0 "[ . 1 . 2]" 1
86 1 25 ILE HB 1 26 GLY H 5.130 . 5.130 3.081 1.673 4.188 . 0 0 "[ . 1 . 2]" 1
87 1 25 ILE HB 1 48 TYR HD1 5.500 . 5.500 5.497 4.261 5.680 0.180 13 0 "[ . 1 . 2]" 1
88 1 25 ILE HB 1 48 TYR HD2 5.500 . 5.500 5.456 3.895 5.688 0.188 13 0 "[ . 1 . 2]" 1
89 1 25 ILE HB 1 48 TYR HE1 5.500 . 5.500 5.428 4.619 5.639 0.139 3 0 "[ . 1 . 2]" 1
90 1 25 ILE HB 1 48 TYR HE2 5.500 . 5.500 5.389 4.218 5.579 0.079 6 0 "[ . 1 . 2]" 1
91 1 25 ILE MD 1 26 GLY H 5.900 . 5.900 4.441 2.895 5.145 . 0 0 "[ . 1 . 2]" 1
92 1 25 ILE MD 1 46 ILE HB 6.090 . 6.090 5.482 4.390 6.228 0.138 14 0 "[ . 1 . 2]" 1
93 1 25 ILE MD 1 48 TYR HB2 5.370 . 5.370 2.687 2.131 3.677 . 0 0 "[ . 1 . 2]" 1
94 1 25 ILE MD 1 48 TYR QB 5.070 . 5.070 2.361 2.064 3.104 . 0 0 "[ . 1 . 2]" 1
95 1 25 ILE MD 1 48 TYR HB3 5.370 . 5.370 2.748 2.231 3.446 . 0 0 "[ . 1 . 2]" 1
96 1 25 ILE MD 1 48 TYR HD1 4.880 . 4.880 3.413 2.173 4.457 . 0 0 "[ . 1 . 2]" 1
97 1 25 ILE MD 1 48 TYR HE1 6.520 . 6.520 4.327 3.291 5.135 . 0 0 "[ . 1 . 2]" 1
98 1 25 ILE MD 1 51 GLN HG2 6.520 . 6.520 4.980 3.664 6.451 . 0 0 "[ . 1 . 2]" 1
99 1 25 ILE MD 1 51 GLN HG3 6.520 . 6.520 4.499 3.018 6.551 0.031 10 0 "[ . 1 . 2]" 1
100 1 25 ILE MD 1 53 GLY H 6.520 . 6.520 5.129 3.854 6.503 . 0 0 "[ . 1 . 2]" 1
101 1 25 ILE MD 1 53 GLY HA2 5.560 . 5.560 4.535 2.978 5.614 0.054 1 0 "[ . 1 . 2]" 1
102 1 25 ILE MD 1 53 GLY QA 5.370 . 5.370 3.348 1.791 4.553 . 0 0 "[ . 1 . 2]" 1
103 1 25 ILE MD 1 53 GLY HA3 5.560 . 5.560 3.471 1.806 4.817 . 0 0 "[ . 1 . 2]" 1
104 1 25 ILE QG 1 26 GLY H 5.120 . 5.120 4.119 3.676 4.743 . 0 0 "[ . 1 . 2]" 1
105 1 25 ILE QG 1 48 TYR HD1 5.640 . 5.640 4.058 2.604 5.808 0.168 12 0 "[ . 1 . 2]" 1
106 1 25 ILE QG 1 48 TYR HE1 6.380 . 6.380 4.403 3.059 6.069 . 0 0 "[ . 1 . 2]" 1
107 1 25 ILE HG12 1 26 GLY H 5.410 . 5.410 4.554 3.819 5.509 0.099 16 0 "[ . 1 . 2]" 1
108 1 25 ILE HG13 1 26 GLY H 5.410 . 5.410 4.769 4.086 5.176 . 0 0 "[ . 1 . 2]" 1
109 1 25 ILE MG 1 26 GLY H 5.090 . 5.090 2.188 1.282 3.343 . 0 0 "[ . 1 . 2]" 1
110 1 26 GLY H 1 27 ALA MB 6.520 . 6.520 4.885 3.108 5.533 . 0 0 "[ . 1 . 2]" 1
111 1 26 GLY HA2 1 27 ALA MB 6.520 . 6.520 4.253 3.841 4.957 . 0 0 "[ . 1 . 2]" 1
112 1 26 GLY HA3 1 27 ALA MB 6.520 . 6.520 4.137 3.796 4.595 . 0 0 "[ . 1 . 2]" 1
113 1 34 VAL QG 1 48 TYR QB 7.290 . 7.290 3.237 2.381 4.520 . 0 0 "[ . 1 . 2]" 1
114 1 34 VAL QG 1 48 TYR HD1 6.190 . 6.190 2.641 1.654 5.018 . 0 0 "[ . 1 . 2]" 1
115 1 34 VAL QG 1 53 GLY QA 7.790 . 7.790 5.591 4.809 6.640 . 0 0 "[ . 1 . 2]" 1
116 1 34 VAL MG1 1 48 TYR HB2 9.060 . 9.060 4.259 2.783 7.003 . 0 0 "[ . 1 . 2]" 1
117 1 34 VAL MG1 1 48 TYR HB3 9.060 . 9.060 5.271 4.100 7.313 . 0 0 "[ . 1 . 2]" 1
118 1 34 VAL MG1 1 48 TYR HD1 6.520 . 6.520 3.234 1.707 6.378 . 0 0 "[ . 1 . 2]" 1
119 1 34 VAL MG1 1 48 TYR HD2 6.520 . 6.520 5.111 2.432 6.549 0.029 4 0 "[ . 1 . 2]" 1
120 1 34 VAL MG1 1 48 TYR HE1 6.520 . 6.520 3.599 1.997 6.553 0.033 16 0 "[ . 1 . 2]" 1
121 1 34 VAL MG1 1 48 TYR HE2 6.520 . 6.520 5.308 2.621 6.567 0.047 4 0 "[ . 1 . 2]" 1
122 1 34 VAL MG1 1 53 GLY HA2 9.620 . 9.620 8.504 6.742 9.640 0.020 6 0 "[ . 1 . 2]" 1
123 1 34 VAL MG1 1 53 GLY HA3 9.620 . 9.620 7.099 5.290 8.317 . 0 0 "[ . 1 . 2]" 1
124 1 34 VAL MG2 1 48 TYR HB2 9.060 . 9.060 3.766 2.414 4.969 . 0 0 "[ . 1 . 2]" 1
125 1 34 VAL MG2 1 48 TYR HB3 9.060 . 9.060 4.728 3.894 5.925 . 0 0 "[ . 1 . 2]" 1
126 1 34 VAL MG2 1 48 TYR HD1 6.520 . 6.520 3.136 1.692 5.866 . 0 0 "[ . 1 . 2]" 1
127 1 34 VAL MG2 1 48 TYR HD2 6.520 . 6.520 4.720 2.114 6.025 . 0 0 "[ . 1 . 2]" 1
128 1 34 VAL MG2 1 48 TYR HE1 6.520 . 6.520 3.861 2.136 6.592 0.072 19 0 "[ . 1 . 2]" 1
129 1 34 VAL MG2 1 48 TYR HE2 6.520 . 6.520 5.225 2.276 6.622 0.102 8 0 "[ . 1 . 2]" 1
130 1 34 VAL MG2 1 53 GLY HA2 9.620 . 9.620 7.883 6.742 9.577 . 0 0 "[ . 1 . 2]" 1
131 1 34 VAL MG2 1 53 GLY HA3 9.620 . 9.620 6.508 5.285 8.397 . 0 0 "[ . 1 . 2]" 1
132 1 37 ILE H 1 37 ILE HB 3.830 . 3.830 2.590 2.541 2.673 . 0 0 "[ . 1 . 2]" 1
133 1 37 ILE H 1 37 ILE HG12 5.500 . 5.500 3.936 3.688 4.240 . 0 0 "[ . 1 . 2]" 1
134 1 37 ILE H 1 37 ILE HG13 5.410 . 5.410 2.541 2.167 2.855 . 0 0 "[ . 1 . 2]" 1
135 1 37 ILE H 1 38 SER H 3.980 . 3.980 2.478 2.211 2.676 . 0 0 "[ . 1 . 2]" 1
136 1 37 ILE H 1 45 LYS QB 6.380 . 6.380 4.492 3.276 5.737 . 0 0 "[ . 1 . 2]" 1
137 1 37 ILE H 1 46 ILE HA 4.320 . 4.320 3.389 2.466 4.365 0.045 2 0 "[ . 1 . 2]" 1
138 1 37 ILE H 1 46 ILE MG 6.520 . 6.520 2.982 1.802 4.265 . 0 0 "[ . 1 . 2]" 1
139 1 37 ILE HB 1 38 SER H 3.170 . 3.170 2.268 2.168 2.436 . 0 0 "[ . 1 . 2]" 1
140 1 37 ILE HB 1 45 LYS QB 6.380 . 6.380 3.462 2.190 4.837 . 0 0 "[ . 1 . 2]" 1
141 1 37 ILE HB 1 46 ILE HA 5.500 . 5.500 3.930 2.873 4.952 . 0 0 "[ . 1 . 2]" 1
142 1 37 ILE MD 1 38 SER H 4.600 . 4.600 3.758 3.218 3.938 . 0 0 "[ . 1 . 2]" 1
143 1 37 ILE MD 1 47 ASN HB2 5.340 . 5.340 3.090 1.638 4.465 . 0 0 "[ . 1 . 2]" 1
144 1 37 ILE MD 1 47 ASN HB3 5.340 . 5.340 3.614 2.552 5.122 . 0 0 "[ . 1 . 2]" 1
145 1 37 ILE MD 1 47 ASN QD 7.380 . 7.380 4.251 1.954 5.539 . 0 0 "[ . 1 . 2]" 1
146 1 37 ILE HG12 1 38 SER H 5.500 . 5.500 4.922 4.725 5.044 . 0 0 "[ . 1 . 2]" 1
147 1 37 ILE HG12 1 46 ILE HA 5.500 . 5.500 4.696 4.314 5.309 . 0 0 "[ . 1 . 2]" 1
148 1 37 ILE HG13 1 38 SER H 4.290 . 4.290 4.253 4.150 4.428 0.138 18 0 "[ . 1 . 2]" 1
149 1 37 ILE HG13 1 46 ILE HA 5.250 . 5.250 3.733 2.946 4.858 . 0 0 "[ . 1 . 2]" 1
150 1 37 ILE HG13 1 47 ASN QB 6.380 . 6.380 4.931 3.225 6.259 . 0 0 "[ . 1 . 2]" 1
151 1 37 ILE MG 1 38 SER H 4.130 . 4.130 3.251 3.161 3.402 . 0 0 "[ . 1 . 2]" 1
152 1 37 ILE MG 1 45 LYS QB 7.400 . 7.400 4.211 3.351 5.214 . 0 0 "[ . 1 . 2]" 1
153 1 38 SER H 1 39 GLU H 5.500 . 5.500 4.302 4.194 4.387 . 0 0 "[ . 1 . 2]" 1
154 1 38 SER H 1 45 LYS QB . . 5.140 3.186 2.077 4.210 . 0 0 "[ . 1 . 2]" 1
155 1 38 SER H 1 45 LYS QD 6.380 . 6.380 5.348 4.186 6.164 . 0 0 "[ . 1 . 2]" 1
156 1 38 SER HA 1 39 GLU H 3.110 . 3.110 2.332 2.200 2.537 . 0 0 "[ . 1 . 2]" 1
157 1 38 SER HA 1 39 GLU HB2 5.500 . 5.500 5.055 4.050 5.616 0.116 16 0 "[ . 1 . 2]" 1
158 1 38 SER HA 1 39 GLU HB3 5.500 . 5.500 5.066 4.273 5.629 0.129 6 0 "[ . 1 . 2]" 1
159 1 38 SER HA 1 39 GLU HG2 5.500 . 5.500 4.877 3.530 5.455 . 0 0 "[ . 1 . 2]" 1
160 1 38 SER HA 1 39 GLU HG3 5.500 . 5.500 4.356 3.267 5.538 0.038 12 0 "[ . 1 . 2]" 1
161 1 38 SER QB 1 45 LYS QB 6.320 . 6.320 3.621 1.984 4.741 . 0 0 "[ . 1 . 2]" 1
162 1 38 SER QB 1 45 LYS QD 7.260 . 7.260 5.075 3.714 6.564 . 0 0 "[ . 1 . 2]" 1
163 1 38 SER HB2 1 39 GLU H 3.730 . 3.730 3.452 2.270 3.870 0.140 15 0 "[ . 1 . 2]" 1
164 1 38 SER HB2 1 45 LYS QB 7.260 . 7.260 4.543 2.526 5.861 . 0 0 "[ . 1 . 2]" 1
165 1 38 SER HB3 1 39 GLU H 3.730 . 3.730 3.484 2.584 3.815 0.085 10 0 "[ . 1 . 2]" 1
166 1 38 SER HB3 1 45 LYS QB 7.260 . 7.260 4.091 1.995 5.497 . 0 0 "[ . 1 . 2]" 1
167 1 39 GLU H 1 39 GLU HB2 4.140 . 4.140 3.138 2.385 3.855 . 0 0 "[ . 1 . 2]" 1
168 1 39 GLU H 1 39 GLU HB3 4.140 . 4.140 3.486 3.047 3.841 . 0 0 "[ . 1 . 2]" 1
169 1 39 GLU H 1 39 GLU HG2 5.500 . 5.500 3.548 2.107 4.266 . 0 0 "[ . 1 . 2]" 1
170 1 39 GLU H 1 39 GLU HG3 5.500 . 5.500 3.125 2.011 4.366 . 0 0 "[ . 1 . 2]" 1
171 1 39 GLU HA 1 40 ASN H 2.770 . 2.770 2.237 2.127 2.471 . 0 0 "[ . 1 . 2]" 1
172 1 39 GLU HA 1 44 SER HA 5.500 . 5.500 1.906 1.512 2.690 . 0 0 "[ . 1 . 2]" 1
173 1 39 GLU HA 1 44 SER QB 6.380 . 6.380 3.312 2.538 4.119 . 0 0 "[ . 1 . 2]" 1
174 1 39 GLU HA 1 45 LYS H 4.230 . 4.230 2.835 2.465 3.260 . 0 0 "[ . 1 . 2]" 1
175 1 39 GLU HA 1 57 THR MG 6.520 . 6.520 5.177 3.877 6.482 . 0 0 "[ . 1 . 2]" 1
176 1 39 GLU QB 1 40 ASN H 3.790 . 3.790 2.847 2.344 3.217 . 0 0 "[ . 1 . 2]" 1
177 1 39 GLU QB 1 44 SER HA 5.290 . 5.290 3.186 2.046 4.641 . 0 0 "[ . 1 . 2]" 1
178 1 39 GLU HB2 1 40 ASN H 4.070 . 4.070 3.438 2.376 4.228 0.158 20 0 "[ . 1 . 2]" 1
179 1 39 GLU HB2 1 44 SER HA 5.500 . 5.500 4.048 2.574 5.533 0.033 20 0 "[ . 1 . 2]" 1
180 1 39 GLU HB2 1 57 THR MG 6.520 . 6.520 4.177 2.564 6.151 . 0 0 "[ . 1 . 2]" 1
181 1 39 GLU HB3 1 40 ASN H 4.070 . 4.070 3.414 2.731 4.023 . 0 0 "[ . 1 . 2]" 1
182 1 39 GLU HB3 1 44 SER HA 5.500 . 5.500 3.365 2.148 4.984 . 0 0 "[ . 1 . 2]" 1
183 1 39 GLU HB3 1 57 THR MG 6.520 . 6.520 3.756 2.559 5.314 . 0 0 "[ . 1 . 2]" 1
184 1 39 GLU QG 1 40 ASN H 5.080 . 5.080 4.142 3.673 4.417 . 0 0 "[ . 1 . 2]" 1
185 1 39 GLU QG 1 44 SER QB 6.320 . 6.320 3.430 1.824 4.723 . 0 0 "[ . 1 . 2]" 1
186 1 39 GLU QG 1 57 THR HA 6.380 . 6.380 5.489 4.061 6.434 0.054 17 0 "[ . 1 . 2]" 1
187 1 39 GLU QG 1 57 THR MG 5.850 . 5.850 3.232 1.932 4.390 . 0 0 "[ . 1 . 2]" 1
188 1 39 GLU HG2 1 40 ASN H 5.410 . 5.410 4.851 4.049 5.374 . 0 0 "[ . 1 . 2]" 1
189 1 39 GLU HG2 1 44 SER HA 5.500 . 5.500 4.592 2.255 5.611 0.111 14 0 "[ . 1 . 2]" 1
190 1 39 GLU HG2 1 44 SER HB2 7.260 . 7.260 4.799 3.106 7.043 . 0 0 "[ . 1 . 2]" 1
191 1 39 GLU HG2 1 44 SER HB3 7.260 . 7.260 4.979 2.675 6.515 . 0 0 "[ . 1 . 2]" 1
192 1 39 GLU HG3 1 40 ASN H 5.410 . 5.410 4.619 3.808 5.132 . 0 0 "[ . 1 . 2]" 1
193 1 39 GLU HG3 1 44 SER HA 5.500 . 5.500 4.306 2.892 5.563 0.063 10 0 "[ . 1 . 2]" 1
194 1 39 GLU HG3 1 44 SER HB2 7.260 . 7.260 4.704 1.839 6.994 . 0 0 "[ . 1 . 2]" 1
195 1 39 GLU HG3 1 44 SER HB3 7.260 . 7.260 4.745 2.408 6.420 . 0 0 "[ . 1 . 2]" 1
196 1 40 ASN H 1 40 ASN HB2 3.730 . 3.730 3.124 2.543 3.543 . 0 0 "[ . 1 . 2]" 1
197 1 40 ASN H 1 40 ASN HB3 3.730 . 3.730 3.303 2.788 3.846 0.116 20 0 "[ . 1 . 2]" 1
198 1 40 ASN H 1 41 SER H 5.220 . 5.220 4.188 3.873 4.514 . 0 0 "[ . 1 . 2]" 1
199 1 40 ASN H 1 44 SER HA 4.140 . 4.140 2.820 2.177 3.298 . 0 0 "[ . 1 . 2]" 1
200 1 40 ASN HA 1 41 SER H 2.740 . 2.740 2.276 2.101 2.549 . 0 0 "[ . 1 . 2]" 1
201 1 40 ASN HA 1 41 SER HA 4.630 . 4.630 4.349 4.266 4.477 . 0 0 "[ . 1 . 2]" 1
202 1 40 ASN QB 1 41 SER H 4.150 . 4.150 3.171 2.092 3.871 . 0 0 "[ . 1 . 2]" 1
203 1 40 ASN HB2 1 41 SER H 4.350 . 4.350 3.892 3.003 4.377 0.027 17 0 "[ . 1 . 2]" 1
204 1 40 ASN HB2 1 41 SER QB 5.500 . 5.500 4.826 4.299 5.205 . 0 0 "[ . 1 . 2]" 1
205 1 40 ASN HB3 1 41 SER H 4.350 . 4.350 3.429 2.132 4.326 . 0 0 "[ . 1 . 2]" 1
206 1 40 ASN HB3 1 41 SER QB 5.500 . 5.500 3.864 2.740 4.442 . 0 0 "[ . 1 . 2]" 1
207 1 41 SER H 1 41 SER HA 2.830 . 2.830 2.464 2.250 2.868 0.038 20 0 "[ . 1 . 2]" 1
208 1 41 SER H 1 41 SER QB . . 3.720 2.788 2.158 3.370 . 0 0 "[ . 1 . 2]" 1
209 1 41 SER H 1 42 GLY H 3.700 . 3.700 2.981 2.505 3.865 0.165 8 0 "[ . 1 . 2]" 1
210 1 41 SER HA 1 42 GLY H 3.520 . 3.520 2.925 2.311 3.563 0.043 4 0 "[ . 1 . 2]" 1
211 1 41 SER QB 1 42 GLY H 4.720 . 4.720 3.643 2.378 4.031 . 0 0 "[ . 1 . 2]" 1
212 1 42 GLY H 1 43 TRP H 3.450 . 3.450 2.842 2.301 3.518 0.068 6 0 "[ . 1 . 2]" 1
213 1 42 GLY QA 1 43 TRP HD1 6.380 . 6.380 3.869 3.444 4.287 . 0 0 "[ . 1 . 2]" 1
214 1 43 TRP H 1 43 TRP HB2 4.070 . 4.070 2.463 2.269 2.687 . 0 0 "[ . 1 . 2]" 1
215 1 43 TRP H 1 43 TRP HD1 5.500 . 5.500 3.764 3.297 4.306 . 0 0 "[ . 1 . 2]" 1
216 1 43 TRP HA 1 43 TRP HE3 5.500 . 5.500 5.138 5.051 5.186 . 0 0 "[ . 1 . 2]" 1
217 1 43 TRP HA 1 56 GLY HA2 4.540 . 4.540 2.676 2.245 2.904 . 0 0 "[ . 1 . 2]" 1
218 1 43 TRP HA 1 56 GLY QA 4.210 . 4.210 2.654 2.233 2.877 . 0 0 "[ . 1 . 2]" 1
219 1 43 TRP HA 1 56 GLY HA3 4.540 . 4.540 4.417 4.000 4.654 0.114 16 0 "[ . 1 . 2]" 1
220 1 43 TRP HA 1 57 THR H 3.450 . 3.450 2.935 2.371 3.499 0.049 19 0 "[ . 1 . 2]" 1
221 1 43 TRP HA 1 57 THR MG 6.520 . 6.520 5.092 3.737 5.808 . 0 0 "[ . 1 . 2]" 1
222 1 43 TRP HB2 1 43 TRP HZ3 5.500 . 5.500 5.119 4.782 5.404 . 0 0 "[ . 1 . 2]" 1
223 1 43 TRP HB2 1 44 SER H 5.500 . 5.500 3.840 3.560 4.117 . 0 0 "[ . 1 . 2]" 1
224 1 43 TRP HB2 1 54 TYR HB2 5.500 . 5.500 4.677 3.763 5.510 0.010 20 0 "[ . 1 . 2]" 1
225 1 43 TRP HB3 1 44 SER H 4.690 . 4.690 2.584 2.354 2.916 . 0 0 "[ . 1 . 2]" 1
226 1 43 TRP HB3 1 54 TYR HB2 5.130 . 5.130 3.809 3.220 4.285 . 0 0 "[ . 1 . 2]" 1
227 1 43 TRP HB3 1 54 TYR HB3 5.500 . 5.500 2.206 1.585 2.687 . 0 0 "[ . 1 . 2]" 1
228 1 43 TRP HB3 1 54 TYR QD 5.500 . 5.500 3.086 2.562 3.809 . 0 0 "[ . 1 . 2]" 1
229 1 43 TRP HD1 1 54 TYR HB3 5.500 . 5.500 5.190 4.750 5.527 0.027 6 0 "[ . 1 . 2]" 1
230 1 43 TRP HD1 1 55 ILE HA 5.500 . 5.500 5.345 4.691 5.566 0.066 7 0 "[ . 1 . 2]" 1
231 1 43 TRP HD1 1 56 GLY HA2 5.500 . 5.500 2.141 1.698 2.804 . 0 0 "[ . 1 . 2]" 1
232 1 43 TRP HD1 1 56 GLY QA 4.910 . 4.910 2.120 1.690 2.759 . 0 0 "[ . 1 . 2]" 1
233 1 43 TRP HD1 1 56 GLY HA3 5.500 . 5.500 3.458 2.932 4.232 . 0 0 "[ . 1 . 2]" 1
234 1 43 TRP HE3 1 44 SER H 5.500 . 5.500 5.570 5.389 5.682 0.182 19 0 "[ . 1 . 2]" 1
235 1 43 TRP HE3 1 54 TYR HB2 4.480 . 4.480 2.902 2.037 3.608 . 0 0 "[ . 1 . 2]" 1
236 1 43 TRP HE3 1 54 TYR HB3 5.500 . 5.500 2.574 2.102 3.148 . 0 0 "[ . 1 . 2]" 1
237 1 43 TRP HE3 1 55 ILE H 5.500 . 5.500 5.268 4.771 5.528 0.028 15 0 "[ . 1 . 2]" 1
238 1 44 SER H 1 44 SER HB2 4.010 . 4.010 2.713 2.482 3.016 . 0 0 "[ . 1 . 2]" 1
239 1 44 SER H 1 44 SER QB 3.760 . 3.760 2.474 2.323 2.619 . 0 0 "[ . 1 . 2]" 1
240 1 44 SER H 1 44 SER HB3 4.010 . 4.010 3.166 2.506 3.754 . 0 0 "[ . 1 . 2]" 1
241 1 44 SER H 1 55 ILE H 4.070 . 4.070 2.626 2.200 2.935 . 0 0 "[ . 1 . 2]" 1
242 1 44 SER H 1 55 ILE QG 6.380 . 6.380 3.251 2.382 3.833 . 0 0 "[ . 1 . 2]" 1
243 1 44 SER HA 1 45 LYS H 2.860 . 2.860 2.194 2.117 2.245 . 0 0 "[ . 1 . 2]" 1
244 1 44 SER HA 1 45 LYS HA 4.420 . 4.420 4.340 4.270 4.395 . 0 0 "[ . 1 . 2]" 1
245 1 44 SER HA 1 45 LYS QB 6.100 . 6.100 4.001 3.846 4.194 . 0 0 "[ . 1 . 2]" 1
246 1 44 SER HA 1 57 THR MG 6.520 . 6.520 5.075 3.336 6.524 0.004 17 0 "[ . 1 . 2]" 1
247 1 44 SER QB 1 45 LYS H 4.040 . 4.040 3.328 2.799 3.823 . 0 0 "[ . 1 . 2]" 1
248 1 44 SER QB 1 55 ILE QG 4.790 . 4.790 2.368 1.621 2.978 . 0 0 "[ . 1 . 2]" 1
249 1 44 SER QB 1 55 ILE MG 7.400 . 7.400 4.507 3.737 4.962 . 0 0 "[ . 1 . 2]" 1
250 1 44 SER QB 1 57 THR HA 6.380 . 6.380 4.075 3.105 5.388 . 0 0 "[ . 1 . 2]" 1
251 1 44 SER QB 1 60 LEU QD 7.000 . 7.000 3.356 2.668 4.152 . 0 0 "[ . 1 . 2]" 1
252 1 44 SER HB2 1 45 LYS H 4.260 . 4.260 4.113 3.874 4.437 0.177 20 0 "[ . 1 . 2]" 1
253 1 44 SER HB2 1 46 ILE MG 6.520 . 6.520 4.052 3.089 5.205 . 0 0 "[ . 1 . 2]" 1
254 1 44 SER HB2 1 55 ILE H 5.500 . 5.500 4.030 3.008 4.923 . 0 0 "[ . 1 . 2]" 1
255 1 44 SER HB2 1 55 ILE MD 6.520 . 6.520 2.369 1.808 3.073 . 0 0 "[ . 1 . 2]" 1
256 1 44 SER HB2 1 55 ILE HG12 5.500 . 5.500 4.256 2.505 5.512 0.012 18 0 "[ . 1 . 2]" 1
257 1 44 SER HB2 1 55 ILE HG13 5.500 . 5.500 3.243 1.647 4.733 . 0 0 "[ . 1 . 2]" 1
258 1 44 SER HB2 1 57 THR MG 6.520 . 6.520 4.028 1.737 5.908 . 0 0 "[ . 1 . 2]" 1
259 1 44 SER HB2 1 60 LEU MD1 8.800 . 8.800 4.116 2.958 6.014 . 0 0 "[ . 1 . 2]" 1
260 1 44 SER HB2 1 60 LEU MD2 8.800 . 8.800 4.653 3.341 5.765 . 0 0 "[ . 1 . 2]" 1
261 1 44 SER HB3 1 45 LYS H 4.260 . 4.260 3.559 2.871 4.220 . 0 0 "[ . 1 . 2]" 1
262 1 44 SER HB3 1 46 ILE MG 6.520 . 6.520 3.443 2.392 3.893 . 0 0 "[ . 1 . 2]" 1
263 1 44 SER HB3 1 55 ILE H 5.500 . 5.500 4.112 3.129 4.856 . 0 0 "[ . 1 . 2]" 1
264 1 44 SER HB3 1 55 ILE MD 6.520 . 6.520 2.508 1.743 3.255 . 0 0 "[ . 1 . 2]" 1
265 1 44 SER HB3 1 55 ILE HG12 5.500 . 5.500 4.157 2.439 5.259 . 0 0 "[ . 1 . 2]" 1
266 1 44 SER HB3 1 55 ILE HG13 5.500 . 5.500 3.228 1.834 4.309 . 0 0 "[ . 1 . 2]" 1
267 1 44 SER HB3 1 57 THR MG 6.520 . 6.520 4.614 3.153 6.110 . 0 0 "[ . 1 . 2]" 1
268 1 44 SER HB3 1 60 LEU MD1 8.800 . 8.800 4.352 3.082 6.343 . 0 0 "[ . 1 . 2]" 1
269 1 44 SER HB3 1 60 LEU MD2 8.800 . 8.800 4.739 3.576 5.793 . 0 0 "[ . 1 . 2]" 1
270 1 45 LYS H 1 45 LYS QB . . 3.150 2.183 2.074 2.335 . 0 0 "[ . 1 . 2]" 1
271 1 45 LYS H 1 45 LYS HD2 5.500 . 5.500 4.912 4.392 5.842 0.342 17 0 "[ . 1 . 2]" 1
272 1 45 LYS H 1 45 LYS HD3 5.500 . 5.500 5.347 3.862 5.811 0.311 20 0 "[ . 1 . 2]" 1
273 1 45 LYS H 1 45 LYS HE2 5.500 . 5.500 5.121 3.886 5.601 0.101 14 0 "[ . 1 . 2]" 1
274 1 45 LYS H 1 45 LYS HE3 5.500 . 5.500 4.587 2.472 5.544 0.044 16 0 "[ . 1 . 2]" 1
275 1 45 LYS H 1 45 LYS HG2 5.500 . 5.500 4.017 2.875 4.571 . 0 0 "[ . 1 . 2]" 1
276 1 45 LYS H 1 45 LYS HG3 5.500 . 5.500 4.213 3.245 4.758 . 0 0 "[ . 1 . 2]" 1
277 1 45 LYS H 1 54 TYR QE 5.500 . 5.500 4.895 4.214 5.467 . 0 0 "[ . 1 . 2]" 1
278 1 45 LYS H 1 60 LEU QD 8.070 . 8.070 6.491 5.546 7.651 . 0 0 "[ . 1 . 2]" 1
279 1 45 LYS HA 1 45 LYS HD2 5.500 . 5.500 3.858 2.172 4.807 . 0 0 "[ . 1 . 2]" 1
280 1 45 LYS HA 1 45 LYS HD3 5.500 . 5.500 4.208 1.859 4.834 . 0 0 "[ . 1 . 2]" 1
281 1 45 LYS HA 1 45 LYS HE2 5.500 . 5.500 4.246 2.908 5.196 . 0 0 "[ . 1 . 2]" 1
282 1 45 LYS HA 1 45 LYS HE3 5.500 . 5.500 3.824 2.136 5.314 . 0 0 "[ . 1 . 2]" 1
283 1 45 LYS HA 1 46 ILE H 3.390 . 3.390 2.146 2.116 2.192 . 0 0 "[ . 1 . 2]" 1
284 1 45 LYS HA 1 46 ILE HA 5.500 . 5.500 4.398 4.371 4.433 . 0 0 "[ . 1 . 2]" 1
285 1 45 LYS HA 1 46 ILE MG 6.520 . 6.520 3.799 3.579 4.043 . 0 0 "[ . 1 . 2]" 1
286 1 45 LYS HA 1 54 TYR HA 3.480 . 3.480 3.002 2.111 3.501 0.021 11 0 "[ . 1 . 2]" 1
287 1 45 LYS HA 1 54 TYR QD 5.220 . 5.220 2.789 2.060 3.733 . 0 0 "[ . 1 . 2]" 1
288 1 45 LYS HA 1 54 TYR QE 5.500 . 5.500 3.573 2.529 4.330 . 0 0 "[ . 1 . 2]" 1
289 1 45 LYS QB 1 46 ILE H . . 4.270 3.631 3.198 3.919 . 0 0 "[ . 1 . 2]" 1
290 1 45 LYS QB 1 54 TYR QD 6.380 . 6.380 3.726 2.618 4.979 . 0 0 "[ . 1 . 2]" 1
291 1 45 LYS QB 1 54 TYR QE . . 5.180 3.287 2.202 4.626 . 0 0 "[ . 1 . 2]" 1
292 1 45 LYS QD 1 54 TYR QE 6.380 . 6.380 3.005 1.686 4.801 . 0 0 "[ . 1 . 2]" 1
293 1 45 LYS HD2 1 46 ILE H 5.500 . 5.500 4.747 2.887 5.682 0.182 6 0 "[ . 1 . 2]" 1
294 1 45 LYS HD3 1 46 ILE H 5.500 . 5.500 5.104 3.577 5.515 0.015 19 0 "[ . 1 . 2]" 1
295 1 45 LYS HE2 1 46 ILE H 5.500 . 5.500 5.197 2.934 5.640 0.140 4 0 "[ . 1 . 2]" 1
296 1 45 LYS HE2 1 54 TYR QE 5.500 . 5.500 3.562 1.459 5.085 . 0 0 "[ . 1 . 2]" 1
297 1 45 LYS HE3 1 46 ILE H 5.500 . 5.500 4.755 2.389 5.595 0.095 18 0 "[ . 1 . 2]" 1
298 1 45 LYS HE3 1 54 TYR QE 5.500 . 5.500 3.839 2.207 5.466 . 0 0 "[ . 1 . 2]" 1
299 1 45 LYS HG2 1 46 ILE H 5.500 . 5.500 3.718 2.654 4.985 . 0 0 "[ . 1 . 2]" 1
300 1 45 LYS HG2 1 54 TYR QD 5.500 . 5.500 4.354 2.788 5.592 0.092 14 0 "[ . 1 . 2]" 1
301 1 45 LYS HG2 1 54 TYR QE 5.500 . 5.500 3.584 1.898 4.695 . 0 0 "[ . 1 . 2]" 1
302 1 45 LYS HG3 1 46 ILE H 5.500 . 5.500 3.989 2.637 5.597 0.097 3 0 "[ . 1 . 2]" 1
303 1 45 LYS HG3 1 54 TYR QD 5.500 . 5.500 4.151 3.062 5.292 . 0 0 "[ . 1 . 2]" 1
304 1 45 LYS HG3 1 54 TYR QE 5.500 . 5.500 3.113 1.912 4.197 . 0 0 "[ . 1 . 2]" 1
305 1 46 ILE H 1 46 ILE MD 5.310 . 5.310 3.290 1.729 4.107 . 0 0 "[ . 1 . 2]" 1
306 1 46 ILE H 1 46 ILE HG12 4.970 . 4.970 2.693 2.163 3.677 . 0 0 "[ . 1 . 2]" 1
307 1 46 ILE H 1 46 ILE QG 4.710 . 4.710 2.518 2.028 3.238 . 0 0 "[ . 1 . 2]" 1
308 1 46 ILE H 1 46 ILE HG13 4.970 . 4.970 3.287 2.038 4.208 . 0 0 "[ . 1 . 2]" 1
309 1 46 ILE H 1 47 ASN H 5.500 . 5.500 4.401 4.337 4.449 . 0 0 "[ . 1 . 2]" 1
310 1 46 ILE H 1 53 GLY H 3.790 . 3.790 3.415 3.049 3.869 0.079 14 0 "[ . 1 . 2]" 1
311 1 46 ILE H 1 54 TYR HA 4.380 . 4.380 3.232 2.589 3.745 . 0 0 "[ . 1 . 2]" 1
312 1 46 ILE HA 1 46 ILE HB 2.990 . 2.990 2.457 2.354 2.554 . 0 0 "[ . 1 . 2]" 1
313 1 46 ILE HA 1 47 ASN QB 6.010 . 6.010 4.151 3.981 4.479 . 0 0 "[ . 1 . 2]" 1
314 1 46 ILE HB 1 47 ASN H 3.520 . 3.520 2.530 2.217 2.933 . 0 0 "[ . 1 . 2]" 1
315 1 46 ILE HB 1 47 ASN HA 5.500 . 5.500 4.442 4.215 4.801 . 0 0 "[ . 1 . 2]" 1
316 1 46 ILE MD 1 47 ASN H 6.330 . 6.330 4.345 3.202 4.844 . 0 0 "[ . 1 . 2]" 1
317 1 46 ILE MD 1 47 ASN HA 6.210 . 6.210 4.840 2.927 5.485 . 0 0 "[ . 1 . 2]" 1
318 1 46 ILE MD 1 55 ILE H 6.520 . 6.520 3.720 2.764 4.884 . 0 0 "[ . 1 . 2]" 1
319 1 46 ILE QG 1 48 TYR QB 5.790 . 5.790 3.369 2.619 3.971 . 0 0 "[ . 1 . 2]" 1
320 1 46 ILE QG 1 53 GLY QA 6.320 . 6.320 3.013 2.341 4.360 . 0 0 "[ . 1 . 2]" 1
321 1 46 ILE HG12 1 47 ASN H 5.500 . 5.500 4.444 3.303 5.090 . 0 0 "[ . 1 . 2]" 1
322 1 46 ILE HG12 1 48 TYR HB2 7.260 . 7.260 4.581 2.696 5.761 . 0 0 "[ . 1 . 2]" 1
323 1 46 ILE HG12 1 48 TYR HB3 7.260 . 7.260 5.997 4.182 7.313 0.053 2 0 "[ . 1 . 2]" 1
324 1 46 ILE HG12 1 53 GLY H 5.500 . 5.500 3.946 3.339 4.823 . 0 0 "[ . 1 . 2]" 1
325 1 46 ILE HG12 1 53 GLY HA2 7.260 . 7.260 4.999 4.291 6.035 . 0 0 "[ . 1 . 2]" 1
326 1 46 ILE HG12 1 53 GLY HA3 7.260 . 7.260 3.768 3.157 4.755 . 0 0 "[ . 1 . 2]" 1
327 1 46 ILE HG13 1 47 ASN H 5.500 . 5.500 4.069 3.307 4.858 . 0 0 "[ . 1 . 2]" 1
328 1 46 ILE HG13 1 48 TYR HB2 7.260 . 7.260 3.756 3.211 4.967 . 0 0 "[ . 1 . 2]" 1
329 1 46 ILE HG13 1 48 TYR HB3 7.260 . 7.260 5.193 4.597 5.954 . 0 0 "[ . 1 . 2]" 1
330 1 46 ILE HG13 1 53 GLY H 5.500 . 5.500 3.763 2.398 5.427 . 0 0 "[ . 1 . 2]" 1
331 1 46 ILE HG13 1 53 GLY HA2 7.260 . 7.260 5.012 3.968 7.043 . 0 0 "[ . 1 . 2]" 1
332 1 46 ILE HG13 1 53 GLY HA3 7.260 . 7.260 3.536 2.427 5.667 . 0 0 "[ . 1 . 2]" 1
333 1 46 ILE MG 1 47 ASN H 6.080 . 6.080 3.688 3.439 3.943 . 0 0 "[ . 1 . 2]" 1
334 1 46 ILE MG 1 54 TYR H 6.520 . 6.520 5.801 4.944 6.529 0.009 20 0 "[ . 1 . 2]" 1
335 1 46 ILE MG 1 54 TYR HA 6.080 . 6.080 4.125 3.440 4.640 . 0 0 "[ . 1 . 2]" 1
336 1 46 ILE MG 1 55 ILE H 6.520 . 6.520 4.064 3.449 4.866 . 0 0 "[ . 1 . 2]" 1
337 1 46 ILE MG 1 55 ILE MG 6.110 . 6.110 3.594 2.363 4.894 . 0 0 "[ . 1 . 2]" 1
338 1 47 ASN H 1 47 ASN HB2 3.640 . 3.640 2.940 2.398 3.722 0.082 10 0 "[ . 1 . 2]" 1
339 1 47 ASN H 1 47 ASN QB 3.440 . 3.440 2.503 2.345 3.002 . 0 0 "[ . 1 . 2]" 1
340 1 47 ASN H 1 47 ASN HB3 3.640 . 3.640 2.882 2.462 3.721 0.081 2 0 "[ . 1 . 2]" 1
341 1 47 ASN HA 1 47 ASN HD22 5.500 . 5.500 4.138 3.793 5.091 . 0 0 "[ . 1 . 2]" 1
342 1 47 ASN HA 1 48 TYR H 3.390 . 3.390 2.145 2.116 2.166 . 0 0 "[ . 1 . 2]" 1
343 1 47 ASN HA 1 52 THR HA 3.480 . 3.480 2.735 1.982 3.531 0.051 14 0 "[ . 1 . 2]" 1
344 1 47 ASN HA 1 53 GLY H 4.880 . 4.880 3.119 2.590 4.009 . 0 0 "[ . 1 . 2]" 1
345 1 47 ASN HB2 1 48 TYR H 4.570 . 4.570 4.339 3.557 4.448 . 0 0 "[ . 1 . 2]" 1
346 1 47 ASN HB3 1 48 TYR H 4.570 . 4.570 4.136 3.521 4.382 . 0 0 "[ . 1 . 2]" 1
347 1 48 TYR H 1 48 TYR HB2 4.170 . 4.170 2.753 2.321 2.954 . 0 0 "[ . 1 . 2]" 1
348 1 48 TYR H 1 48 TYR QB 3.860 . 3.860 2.446 2.283 2.536 . 0 0 "[ . 1 . 2]" 1
349 1 48 TYR H 1 48 TYR HB3 4.170 . 4.170 2.815 2.533 3.593 . 0 0 "[ . 1 . 2]" 1
350 1 48 TYR H 1 48 TYR HD1 5.500 . 5.500 4.728 3.549 5.053 . 0 0 "[ . 1 . 2]" 1
351 1 48 TYR H 1 48 TYR HD2 5.500 . 5.500 4.915 4.617 5.377 . 0 0 "[ . 1 . 2]" 1
352 1 48 TYR H 1 49 ASN H 5.500 . 5.500 4.029 3.723 4.199 . 0 0 "[ . 1 . 2]" 1
353 1 48 TYR H 1 51 GLN H 3.700 . 3.700 3.388 3.125 3.731 0.031 15 0 "[ . 1 . 2]" 1
354 1 48 TYR H 1 51 GLN QB 6.380 . 6.380 4.604 3.222 5.016 . 0 0 "[ . 1 . 2]" 1
355 1 48 TYR H 1 52 THR HA 5.500 . 5.500 3.649 2.998 4.313 . 0 0 "[ . 1 . 2]" 1
356 1 48 TYR HA 1 48 TYR HD1 4.820 . 4.820 3.017 2.494 3.921 . 0 0 "[ . 1 . 2]" 1
357 1 48 TYR HA 1 48 TYR HD2 4.970 . 4.970 3.883 3.135 4.333 . 0 0 "[ . 1 . 2]" 1
358 1 48 TYR HA 1 49 ASN H 3.110 . 3.110 2.183 2.059 2.350 . 0 0 "[ . 1 . 2]" 1
359 1 48 TYR QB 1 51 GLN QB 6.290 . 6.290 4.562 2.516 5.339 . 0 0 "[ . 1 . 2]" 1
360 1 48 TYR QB 1 51 GLN QG 6.320 . 6.320 2.994 2.109 4.800 . 0 0 "[ . 1 . 2]" 1
361 1 48 TYR QB 1 53 GLY QA 6.320 . 6.320 3.752 2.429 4.873 . 0 0 "[ . 1 . 2]" 1
362 1 48 TYR HB2 1 49 ASN H 5.500 . 5.500 4.544 4.450 4.641 . 0 0 "[ . 1 . 2]" 1
363 1 48 TYR HB2 1 51 GLN HB2 7.260 . 7.260 6.497 4.149 7.252 . 0 0 "[ . 1 . 2]" 1
364 1 48 TYR HB2 1 51 GLN HB3 7.260 . 7.260 6.839 4.751 7.333 0.073 4 0 "[ . 1 . 2]" 1
365 1 48 TYR HB2 1 51 GLN HG2 7.260 . 7.260 4.952 3.699 7.175 . 0 0 "[ . 1 . 2]" 1
366 1 48 TYR HB2 1 51 GLN HG3 7.260 . 7.260 4.805 3.873 7.066 . 0 0 "[ . 1 . 2]" 1
367 1 48 TYR HB2 1 53 GLY HA2 7.260 . 7.260 5.765 4.132 7.230 . 0 0 "[ . 1 . 2]" 1
368 1 48 TYR HB2 1 53 GLY HA3 7.260 . 7.260 4.181 2.541 5.663 . 0 0 "[ . 1 . 2]" 1
369 1 48 TYR HB3 1 49 ASN H 5.500 . 5.500 4.275 3.647 4.461 . 0 0 "[ . 1 . 2]" 1
370 1 48 TYR HB3 1 51 GLN HB2 7.260 . 7.260 5.331 2.609 6.991 . 0 0 "[ . 1 . 2]" 1
371 1 48 TYR HB3 1 51 GLN HB3 7.260 . 7.260 5.515 3.516 6.771 . 0 0 "[ . 1 . 2]" 1
372 1 48 TYR HB3 1 51 GLN HG2 7.260 . 7.260 3.518 2.439 5.526 . 0 0 "[ . 1 . 2]" 1
373 1 48 TYR HB3 1 51 GLN HG3 7.260 . 7.260 3.548 2.337 5.633 . 0 0 "[ . 1 . 2]" 1
374 1 48 TYR HB3 1 53 GLY HA2 7.260 . 7.260 5.964 4.350 7.238 . 0 0 "[ . 1 . 2]" 1
375 1 48 TYR HB3 1 53 GLY HA3 7.260 . 7.260 4.640 3.277 5.907 . 0 0 "[ . 1 . 2]" 1
376 1 48 TYR HD1 1 49 ASN H 5.500 . 5.500 4.568 3.689 5.619 0.119 15 0 "[ . 1 . 2]" 1
377 1 48 TYR HD2 1 49 ASN H 5.500 . 5.500 4.858 3.996 5.462 . 0 0 "[ . 1 . 2]" 1
378 1 48 TYR HD2 1 49 ASN QB 6.380 . 6.380 3.859 2.770 5.938 . 0 0 "[ . 1 . 2]" 1
379 1 49 ASN H 1 50 GLY H 3.920 . 3.920 2.700 2.607 2.908 . 0 0 "[ . 1 . 2]" 1
380 1 49 ASN HA 1 50 GLY H 3.390 . 3.390 2.815 2.598 2.909 . 0 0 "[ . 1 . 2]" 1
381 1 49 ASN QB 1 51 GLN QE 6.300 . 6.300 3.998 1.983 5.297 . 0 0 "[ . 1 . 2]" 1
382 1 49 ASN HB2 1 50 GLY H 4.910 . 4.910 4.482 4.155 4.637 . 0 0 "[ . 1 . 2]" 1
383 1 49 ASN HB2 1 51 GLN HE21 7.230 . 7.230 5.438 2.540 7.275 0.045 8 0 "[ . 1 . 2]" 1
384 1 49 ASN HB2 1 51 GLN HE22 7.230 . 7.230 6.054 2.977 7.317 0.087 1 0 "[ . 1 . 2]" 1
385 1 49 ASN HB3 1 50 GLY H 4.910 . 4.910 4.246 4.125 4.452 . 0 0 "[ . 1 . 2]" 1
386 1 49 ASN HB3 1 51 GLN HE21 7.230 . 7.230 4.794 2.210 7.276 0.046 5 0 "[ . 1 . 2]" 1
387 1 49 ASN HB3 1 51 GLN HE22 7.230 . 7.230 5.317 2.282 7.255 0.025 11 0 "[ . 1 . 2]" 1
388 1 50 GLY H 1 51 GLN H 3.300 . 3.300 2.676 2.456 2.817 . 0 0 "[ . 1 . 2]" 1
389 1 51 GLN H 1 51 GLN HB2 3.790 . 3.790 3.613 2.291 3.852 0.062 7 0 "[ . 1 . 2]" 1
390 1 51 GLN H 1 51 GLN QB 3.610 . 3.610 2.840 2.265 3.072 . 0 0 "[ . 1 . 2]" 1
391 1 51 GLN H 1 51 GLN HB3 3.790 . 3.790 3.035 2.767 3.552 . 0 0 "[ . 1 . 2]" 1
392 1 51 GLN H 1 51 GLN HG2 4.720 . 4.720 2.374 1.878 4.766 0.046 11 0 "[ . 1 . 2]" 1
393 1 51 GLN H 1 51 GLN QG 4.390 . 4.390 2.289 1.858 4.153 . 0 0 "[ . 1 . 2]" 1
394 1 51 GLN H 1 51 GLN HG3 4.720 . 4.720 3.393 2.948 4.571 . 0 0 "[ . 1 . 2]" 1
395 1 51 GLN H 1 52 THR H 5.190 . 5.190 4.503 4.396 4.571 . 0 0 "[ . 1 . 2]" 1
396 1 51 GLN HA 1 52 THR H 2.830 . 2.830 2.270 2.091 2.443 . 0 0 "[ . 1 . 2]" 1
397 1 51 GLN QB 1 52 THR H 3.630 . 3.630 2.695 2.323 3.274 . 0 0 "[ . 1 . 2]" 1
398 1 51 GLN HB2 1 52 THR H 3.860 . 3.860 2.848 2.345 4.018 0.158 11 0 "[ . 1 . 2]" 1
399 1 51 GLN HB3 1 52 THR H 3.860 . 3.860 3.799 2.704 3.967 0.107 1 0 "[ . 1 . 2]" 1
400 1 51 GLN QG 1 52 THR H 5.220 . 5.220 3.677 2.036 4.384 . 0 0 "[ . 1 . 2]" 1
401 1 51 GLN HG2 1 52 THR H 5.500 . 5.500 4.662 3.746 5.084 . 0 0 "[ . 1 . 2]" 1
402 1 51 GLN HG3 1 52 THR H 5.500 . 5.500 3.901 2.045 5.210 . 0 0 "[ . 1 . 2]" 1
403 1 52 THR H 1 52 THR HB 3.050 . 3.050 2.595 2.471 2.872 . 0 0 "[ . 1 . 2]" 1
404 1 52 THR H 1 52 THR MG 4.440 . 4.440 3.778 3.739 3.820 . 0 0 "[ . 1 . 2]" 1
405 1 52 THR H 1 53 GLY H 4.970 . 4.970 4.499 4.330 4.618 . 0 0 "[ . 1 . 2]" 1
406 1 52 THR HA 1 53 GLY H 2.930 . 2.930 2.174 2.134 2.308 . 0 0 "[ . 1 . 2]" 1
407 1 52 THR HB 1 53 GLY H 4.910 . 4.910 4.106 3.493 4.310 . 0 0 "[ . 1 . 2]" 1
408 1 52 THR MG 1 53 GLY H 3.450 . 3.450 2.689 2.181 2.988 . 0 0 "[ . 1 . 2]" 1
409 1 52 THR MG 1 53 GLY HA2 6.520 . 6.520 3.669 3.204 3.914 . 0 0 "[ . 1 . 2]" 1
410 1 52 THR MG 1 53 GLY HA3 6.520 . 6.520 4.375 4.100 4.555 . 0 0 "[ . 1 . 2]" 1
411 1 52 THR MG 1 54 TYR QD 6.520 . 6.520 4.109 3.548 4.967 . 0 0 "[ . 1 . 2]" 1
412 1 52 THR MG 1 54 TYR QE 5.740 . 5.740 3.354 2.720 4.561 . 0 0 "[ . 1 . 2]" 1
413 1 53 GLY H 1 54 TYR H 5.500 . 5.500 4.421 4.321 4.503 . 0 0 "[ . 1 . 2]" 1
414 1 53 GLY QA 1 54 TYR QD 6.380 . 6.380 3.516 2.997 4.047 . 0 0 "[ . 1 . 2]" 1
415 1 53 GLY QA 1 54 TYR QE 6.380 . 6.380 4.555 3.979 5.131 . 0 0 "[ . 1 . 2]" 1
416 1 54 TYR H 1 54 TYR HB2 4.140 . 4.140 2.728 2.631 2.819 . 0 0 "[ . 1 . 2]" 1
417 1 54 TYR H 1 54 TYR HB3 4.070 . 4.070 3.821 3.754 3.873 . 0 0 "[ . 1 . 2]" 1
418 1 54 TYR H 1 54 TYR QD 5.470 . 5.470 3.209 2.893 3.598 . 0 0 "[ . 1 . 2]" 1
419 1 54 TYR H 1 55 ILE H 5.500 . 5.500 4.359 4.298 4.404 . 0 0 "[ . 1 . 2]" 1
420 1 54 TYR HA 1 55 ILE H 2.900 . 2.900 2.240 2.180 2.378 . 0 0 "[ . 1 . 2]" 1
421 1 54 TYR HA 1 55 ILE QG 6.380 . 6.380 3.608 3.371 3.996 . 0 0 "[ . 1 . 2]" 1
422 1 54 TYR HA 1 55 ILE MG 6.520 . 6.520 3.856 3.531 4.028 . 0 0 "[ . 1 . 2]" 1
423 1 54 TYR HB2 1 55 ILE H 3.980 . 3.980 3.958 3.639 4.052 0.072 1 0 "[ . 1 . 2]" 1
424 1 54 TYR HB3 1 55 ILE H 4.660 . 4.660 2.898 2.489 3.061 . 0 0 "[ . 1 . 2]" 1
425 1 54 TYR QD 1 55 ILE H 5.500 . 5.500 3.892 3.576 4.274 . 0 0 "[ . 1 . 2]" 1
426 1 55 ILE H 1 55 ILE MD 4.160 . 4.160 3.251 2.851 3.826 . 0 0 "[ . 1 . 2]" 1
427 1 55 ILE H 1 55 ILE HG12 4.070 . 4.070 3.628 3.170 3.905 . 0 0 "[ . 1 . 2]" 1
428 1 55 ILE H 1 55 ILE QG 3.630 . 3.630 2.084 1.960 2.248 . 0 0 "[ . 1 . 2]" 1
429 1 55 ILE H 1 55 ILE HG13 4.070 . 4.070 2.097 1.979 2.262 . 0 0 "[ . 1 . 2]" 1
430 1 55 ILE H 1 55 ILE MG 3.790 . 3.790 3.151 2.863 3.351 . 0 0 "[ . 1 . 2]" 1
431 1 55 ILE H 1 56 GLY H 5.130 . 5.130 4.429 4.367 4.495 . 0 0 "[ . 1 . 2]" 1
432 1 55 ILE HA 1 56 GLY H 3.110 . 3.110 2.361 2.236 2.511 . 0 0 "[ . 1 . 2]" 1
433 1 55 ILE HB 1 56 GLY H 3.390 . 3.390 2.537 2.161 2.878 . 0 0 "[ . 1 . 2]" 1
434 1 55 ILE HB 1 56 GLY HA2 5.500 . 5.500 4.702 4.527 4.815 . 0 0 "[ . 1 . 2]" 1
435 1 55 ILE HB 1 56 GLY HA3 5.500 . 5.500 4.562 4.310 4.957 . 0 0 "[ . 1 . 2]" 1
436 1 55 ILE HB 1 60 LEU MD1 6.520 . 6.520 4.956 3.576 6.104 . 0 0 "[ . 1 . 2]" 1
437 1 55 ILE HB 1 60 LEU MD2 6.520 . 6.520 3.793 2.603 5.843 . 0 0 "[ . 1 . 2]" 1
438 1 55 ILE MD 1 56 GLY H 4.160 . 4.160 3.470 2.979 4.138 . 0 0 "[ . 1 . 2]" 1
439 1 55 ILE MD 1 60 LEU MD1 7.540 . 7.540 2.591 1.779 3.792 . 0 0 "[ . 1 . 2]" 1
440 1 55 ILE MD 1 60 LEU QD 6.990 . 6.990 1.874 1.434 2.624 . 0 0 "[ . 1 . 2]" 1
441 1 55 ILE MD 1 60 LEU MD2 7.540 . 7.540 2.100 1.471 3.531 . 0 0 "[ . 1 . 2]" 1
442 1 55 ILE MD 1 60 LEU HG 6.520 . 6.520 2.908 1.972 4.076 . 0 0 "[ . 1 . 2]" 1
443 1 55 ILE QG 1 56 GLY H 6.380 . 6.380 4.236 3.839 4.437 . 0 0 "[ . 1 . 2]" 1
444 1 55 ILE QG 1 60 LEU QD 6.170 . 6.170 3.204 2.501 3.653 . 0 0 "[ . 1 . 2]" 1
445 1 55 ILE HG12 1 60 LEU MD1 6.520 . 6.520 4.641 3.319 6.505 . 0 0 "[ . 1 . 2]" 1
446 1 55 ILE HG12 1 60 LEU MD2 6.520 . 6.520 3.613 2.594 4.698 . 0 0 "[ . 1 . 2]" 1
447 1 55 ILE HG13 1 60 LEU MD1 6.520 . 6.520 4.979 4.217 6.499 . 0 0 "[ . 1 . 2]" 1
448 1 55 ILE HG13 1 60 LEU MD2 6.520 . 6.520 4.395 3.633 5.659 . 0 0 "[ . 1 . 2]" 1
449 1 55 ILE MG 1 56 GLY H 5.710 . 5.710 3.551 3.382 3.811 . 0 0 "[ . 1 . 2]" 1
450 1 55 ILE MG 1 60 LEU QD 9.090 . 9.090 3.898 2.947 4.752 . 0 0 "[ . 1 . 2]" 1
451 1 56 GLY H 1 57 THR H 5.440 . 5.440 4.481 4.188 4.602 . 0 0 "[ . 1 . 2]" 1
452 1 56 GLY QA 1 57 THR H 3.060 . 3.060 2.130 2.086 2.234 . 0 0 "[ . 1 . 2]" 1
453 1 56 GLY QA 1 58 ARG H 4.900 . 4.900 3.076 2.855 3.454 . 0 0 "[ . 1 . 2]" 1
454 1 56 GLY HA2 1 57 THR H 3.420 . 3.420 2.167 2.111 2.341 . 0 0 "[ . 1 . 2]" 1
455 1 56 GLY HA2 1 58 ARG H 5.160 . 5.160 3.655 3.414 4.293 . 0 0 "[ . 1 . 2]" 1
456 1 56 GLY HA2 1 59 TYR H 5.340 . 5.340 4.832 4.412 5.275 . 0 0 "[ . 1 . 2]" 1
457 1 56 GLY HA3 1 57 THR H 3.420 . 3.420 3.176 2.826 3.385 . 0 0 "[ . 1 . 2]" 1
458 1 56 GLY HA3 1 58 ARG H 5.160 . 5.160 3.324 3.018 3.677 . 0 0 "[ . 1 . 2]" 1
459 1 56 GLY HA3 1 59 TYR H 5.340 . 5.340 3.747 2.937 4.326 . 0 0 "[ . 1 . 2]" 1
460 1 57 THR H 1 57 THR HB 3.270 . 3.270 2.800 2.575 3.445 0.175 19 0 "[ . 1 . 2]" 1
461 1 57 THR H 1 57 THR MG 4.570 . 4.570 3.637 2.889 3.800 . 0 0 "[ . 1 . 2]" 1
462 1 57 THR H 1 58 ARG H 3.580 . 3.580 2.622 2.260 2.897 . 0 0 "[ . 1 . 2]" 1
463 1 57 THR HA 1 60 LEU HB2 5.040 . 5.040 4.548 3.129 5.118 0.078 4 0 "[ . 1 . 2]" 1
464 1 57 THR HA 1 60 LEU QD 6.330 . 6.330 2.514 1.537 3.426 . 0 0 "[ . 1 . 2]" 1
465 1 57 THR HA 1 60 LEU HG 4.760 . 4.760 3.423 2.591 4.782 0.022 19 0 "[ . 1 . 2]" 1
466 1 57 THR HB 1 58 ARG H 3.580 . 3.580 3.283 3.050 3.602 0.022 2 0 "[ . 1 . 2]" 1
467 1 57 THR HB 1 60 LEU QD 8.070 . 8.070 4.609 3.655 5.489 . 0 0 "[ . 1 . 2]" 1
468 1 57 THR MG 1 58 ARG H 5.400 . 5.400 4.120 3.929 4.360 . 0 0 "[ . 1 . 2]" 1
469 1 57 THR MG 1 60 LEU HB2 6.210 . 6.210 4.785 3.828 5.427 . 0 0 "[ . 1 . 2]" 1
470 1 57 THR MG 1 60 LEU QD 9.090 . 9.090 2.744 1.969 3.723 . 0 0 "[ . 1 . 2]" 1
471 1 58 ARG H 1 58 ARG HB2 3.420 . 3.420 2.527 2.082 3.598 0.178 4 0 "[ . 1 . 2]" 1
472 1 58 ARG H 1 58 ARG QB 3.150 . 3.150 2.356 2.060 2.731 . 0 0 "[ . 1 . 2]" 1
473 1 58 ARG H 1 58 ARG HB3 3.420 . 3.420 3.379 2.570 3.572 0.152 12 0 "[ . 1 . 2]" 1
474 1 58 ARG H 1 58 ARG HD2 5.500 . 5.500 4.339 3.659 5.169 . 0 0 "[ . 1 . 2]" 1
475 1 58 ARG H 1 58 ARG HD3 5.500 . 5.500 4.653 3.894 5.106 . 0 0 "[ . 1 . 2]" 1
476 1 58 ARG H 1 58 ARG HG2 4.760 . 4.760 3.284 1.707 4.292 . 0 0 "[ . 1 . 2]" 1
477 1 58 ARG H 1 58 ARG QG 3.900 . 3.900 2.444 1.694 3.475 . 0 0 "[ . 1 . 2]" 1
478 1 58 ARG H 1 58 ARG HG3 4.760 . 4.760 2.808 1.963 4.352 . 0 0 "[ . 1 . 2]" 1
479 1 58 ARG H 1 59 TYR H 3.670 . 3.670 2.623 2.372 2.898 . 0 0 "[ . 1 . 2]" 1
480 1 58 ARG HA 1 58 ARG HD2 5.500 . 5.500 4.385 3.017 4.953 . 0 0 "[ . 1 . 2]" 1
481 1 58 ARG HA 1 58 ARG HD3 5.500 . 5.500 4.150 1.974 5.528 0.028 7 0 "[ . 1 . 2]" 1
482 1 58 ARG QB 1 59 TYR HB2 5.820 . 5.820 3.876 3.305 5.087 . 0 0 "[ . 1 . 2]" 1
483 1 58 ARG QB 1 59 TYR HD1 6.380 . 6.380 2.699 1.957 4.474 . 0 0 "[ . 1 . 2]" 1
484 1 58 ARG QB 1 59 TYR HE1 6.380 . 6.380 3.896 2.906 5.142 . 0 0 "[ . 1 . 2]" 1
485 1 58 ARG HB2 1 59 TYR H 5.500 . 5.500 2.988 2.193 4.145 . 0 0 "[ . 1 . 2]" 1
486 1 58 ARG HB3 1 59 TYR H 5.500 . 5.500 3.609 2.832 4.391 . 0 0 "[ . 1 . 2]" 1
487 1 58 ARG QD 1 59 TYR HE1 6.380 . 6.380 4.501 3.429 6.480 0.100 15 0 "[ . 1 . 2]" 1
488 1 58 ARG QG 1 59 TYR H 5.170 . 5.170 3.988 2.699 4.616 . 0 0 "[ . 1 . 2]" 1
489 1 58 ARG QG 1 59 TYR HD1 6.380 . 6.380 4.223 1.601 5.993 . 0 0 "[ . 1 . 2]" 1
490 1 58 ARG QG 1 59 TYR HE1 6.380 . 6.380 5.275 3.060 6.491 0.111 14 0 "[ . 1 . 2]" 1
491 1 58 ARG HG2 1 59 TYR H 5.500 . 5.500 4.711 2.929 5.302 . 0 0 "[ . 1 . 2]" 1
492 1 58 ARG HG3 1 59 TYR H 5.500 . 5.500 4.344 3.064 5.292 . 0 0 "[ . 1 . 2]" 1
493 1 59 TYR H 1 59 TYR HB2 3.920 . 3.920 2.499 2.345 2.648 . 0 0 "[ . 1 . 2]" 1
494 1 59 TYR H 1 59 TYR HB3 3.450 . 3.450 3.579 3.371 3.674 0.224 3 0 "[ . 1 . 2]" 1
495 1 59 TYR H 1 59 TYR HD1 5.380 . 5.380 3.320 2.246 4.182 . 0 0 "[ . 1 . 2]" 1
496 1 59 TYR H 1 59 TYR HD2 5.500 . 5.500 5.321 4.389 5.486 . 0 0 "[ . 1 . 2]" 1
497 1 59 TYR H 1 60 LEU H 4.260 . 4.260 4.191 4.088 4.383 0.123 15 0 "[ . 1 . 2]" 1
498 1 59 TYR HA 1 59 TYR HD1 4.850 . 4.850 3.382 1.723 3.694 . 0 0 "[ . 1 . 2]" 1
499 1 59 TYR HA 1 59 TYR HD2 4.480 . 4.480 3.441 3.240 4.472 . 0 0 "[ . 1 . 2]" 1
500 1 59 TYR HA 1 59 TYR HE1 5.500 . 5.500 5.073 4.120 5.344 . 0 0 "[ . 1 . 2]" 1
501 1 59 TYR HA 1 59 TYR HE2 5.500 . 5.500 5.102 4.901 5.819 0.319 15 0 "[ . 1 . 2]" 1
502 1 59 TYR HB3 1 60 LEU HA 5.000 . 5.000 4.266 4.080 4.630 . 0 0 "[ . 1 . 2]" 1
503 1 59 TYR HB3 1 60 LEU QD 8.070 . 8.070 4.960 4.183 5.973 . 0 0 "[ . 1 . 2]" 1
504 1 59 TYR HD1 1 60 LEU H 5.500 . 5.500 5.403 3.309 5.653 0.153 3 0 "[ . 1 . 2]" 1
505 1 59 TYR HD2 1 60 LEU H 5.500 . 5.500 4.354 3.846 5.664 0.164 15 0 "[ . 1 . 2]" 1
506 1 60 LEU H 1 60 LEU HB2 3.890 . 3.890 2.844 2.532 3.107 . 0 0 "[ . 1 . 2]" 1
507 1 60 LEU H 1 60 LEU HG 5.310 . 5.310 3.948 2.969 4.933 . 0 0 "[ . 1 . 2]" 1
508 1 61 SER H 1 62 LYS H 4.350 . 4.350 4.325 3.991 4.465 0.115 14 0 "[ . 1 . 2]" 1
509 1 61 SER HA 1 62 LYS H 3.270 . 3.270 2.155 2.073 2.379 . 0 0 "[ . 1 . 2]" 1
510 1 61 SER HB2 1 62 LYS H 5.190 . 5.190 4.070 3.152 4.408 . 0 0 "[ . 1 . 2]" 1
511 1 61 SER HB3 1 62 LYS H 5.190 . 5.190 3.823 2.900 4.286 . 0 0 "[ . 1 . 2]" 1
512 1 62 LYS H 1 62 LYS HB2 4.070 . 4.070 2.646 2.203 4.041 . 0 0 "[ . 1 . 2]" 1
513 1 62 LYS H 1 62 LYS QB 3.900 . 3.900 2.431 2.155 3.311 . 0 0 "[ . 1 . 2]" 1
514 1 62 LYS H 1 62 LYS HB3 4.070 . 4.070 3.059 2.511 3.697 . 0 0 "[ . 1 . 2]" 1
515 1 62 LYS H 1 62 LYS QD 5.480 . 5.480 4.106 2.350 4.777 . 0 0 "[ . 1 . 2]" 1
516 1 62 LYS H 1 62 LYS HG2 5.500 . 5.500 4.245 2.340 4.866 . 0 0 "[ . 1 . 2]" 1
517 1 62 LYS H 1 62 LYS HG3 5.500 . 5.500 4.101 2.297 4.844 . 0 0 "[ . 1 . 2]" 1
518 1 62 LYS H 1 63 LEU H 4.630 . 4.630 4.049 1.545 4.644 0.014 17 0 "[ . 1 . 2]" 1
519 1 62 LYS HA 1 62 LYS HD2 4.480 . 4.480 3.706 1.944 4.610 0.130 7 0 "[ . 1 . 2]" 1
520 1 62 LYS HA 1 62 LYS QD 4.300 . 4.300 3.122 1.928 4.074 . 0 0 "[ . 1 . 2]" 1
521 1 62 LYS HA 1 62 LYS HD3 4.480 . 4.480 3.640 1.977 4.616 0.136 15 0 "[ . 1 . 2]" 1
522 1 62 LYS QB 1 62 LYS QD 3.460 . 3.460 2.272 2.080 2.808 . 0 0 "[ . 1 . 2]" 1
523 1 62 LYS HG2 1 63 LEU H 5.500 . 5.500 3.673 1.609 5.135 . 0 0 "[ . 1 . 2]" 1
524 1 62 LYS HG3 1 63 LEU H 5.500 . 5.500 3.572 1.393 5.556 0.056 20 0 "[ . 1 . 2]" 1
525 1 63 LEU H 1 63 LEU QB 3.860 . 3.860 2.456 2.234 2.941 . 0 0 "[ . 1 . 2]" 1
526 1 63 LEU H 1 63 LEU HG 5.190 . 5.190 3.632 1.745 5.029 . 0 0 "[ . 1 . 2]" 1
527 1 63 LEU H 1 64 GLU H 5.500 . 5.500 2.540 1.898 3.006 . 0 0 "[ . 1 . 2]" 1
528 1 63 LEU HB2 1 64 GLU H 5.220 . 5.220 3.624 2.322 4.549 . 0 0 "[ . 1 . 2]" 1
529 1 63 LEU HB3 1 64 GLU H 5.220 . 5.220 3.510 2.123 4.500 . 0 0 "[ . 1 . 2]" 1
530 1 63 LEU HG 1 64 GLU H 5.500 . 5.500 4.290 2.653 5.452 . 0 0 "[ . 1 . 2]" 1
stop_
save_