NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
380024 |
1i8y   |
4971 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i8y
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 291
_Distance_constraint_stats_list.Viol_count 128
_Distance_constraint_stats_list.Viol_total 131.947
_Distance_constraint_stats_list.Viol_max 0.892
_Distance_constraint_stats_list.Viol_rms 0.0397
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.1031
_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 HIS 1.358 0.892 7 1 "[ . + 1]"
1 2 CYS 1.156 0.668 6 1 "[ .+ 1]"
1 3 ASP 1.285 0.892 7 1 "[ . + 1]"
1 4 ALA 0.041 0.032 7 0 "[ . 1]"
1 5 ALA 0.041 0.032 7 0 "[ . 1]"
1 6 THR 0.560 0.167 9 0 "[ . 1]"
1 7 ILE 0.757 0.406 7 0 "[ . 1]"
1 8 CYS 1.244 0.668 6 1 "[ .+ 1]"
1 9 PRO 2.343 0.696 7 2 "[ - . + 1]"
1 10 ASP 0.065 0.023 3 0 "[ . 1]"
1 11 GLY 0.969 0.320 2 0 "[ . 1]"
1 12 THR 2.728 0.445 2 0 "[ . 1]"
1 13 THR 2.405 0.696 7 2 "[ - . + 1]"
1 14 CYS 3.125 0.696 7 3 "[ - .*+ 1]"
1 15 SER 1.479 0.451 6 0 "[ . 1]"
1 16 LEU 3.999 0.696 7 2 "[ - . + 1]"
1 17 SER 1.826 0.389 5 0 "[ . 1]"
1 18 PRO 0.393 0.196 8 0 "[ . 1]"
1 19 TYR 0.001 0.001 6 0 "[ . 1]"
1 20 GLY 0.128 0.098 10 0 "[ . 1]"
1 21 VAL 2.014 0.320 2 0 "[ . 1]"
1 22 TRP 2.129 0.320 2 0 "[ . 1]"
1 23 TYR 4.089 0.696 7 2 "[ - . + 1]"
1 24 CYS 3.209 0.696 7 2 "[ - . + 1]"
1 25 SER 2.165 0.320 2 0 "[ . 1]"
1 26 PRO 0.032 0.012 3 0 "[ . 1]"
1 27 PHE 0.354 0.237 4 0 "[ . 1]"
1 28 SER 0.032 0.012 3 0 "[ . 1]"
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 HIS QB 1 1 HIS HD2 2.900 . 4.000 2.694 2.645 2.875 . 0 0 "[ . 1]" 1
2 1 1 HIS HE1 1 3 ASP HB2 6.000 . 6.000 5.703 4.464 6.892 0.892 7 1 "[ . + 1]" 1
3 1 1 HIS HE1 1 14 CYS HA 5.500 . 6.000 5.950 5.714 6.040 0.040 9 0 "[ . 1]" 1
4 1 2 CYS HA 1 2 CYS QB 3.000 . 4.100 2.310 2.180 2.537 . 0 0 "[ . 1]" 1
5 1 2 CYS HA 1 3 ASP H 2.600 . 3.500 2.458 2.149 3.215 . 0 0 "[ . 1]" 1
6 1 2 CYS HA 1 6 THR H 4.000 . 6.000 4.529 2.842 5.938 . 0 0 "[ . 1]" 1
7 1 2 CYS HA 1 6 THR HB 2.800 . 3.800 3.023 1.789 3.967 0.167 9 0 "[ . 1]" 1
8 1 2 CYS HA 1 6 THR MG 3.200 . 4.500 3.769 2.642 4.554 0.054 9 0 "[ . 1]" 1
9 1 2 CYS HA 1 7 ILE H 3.500 . 5.000 4.043 2.940 5.012 0.012 9 0 "[ . 1]" 1
10 1 2 CYS QB 1 3 ASP H 3.000 . 4.100 3.303 1.858 3.998 0.042 3 0 "[ . 1]" 1
11 1 2 CYS QB 1 6 THR HB 2.800 . 3.800 2.723 1.697 3.841 0.103 9 0 "[ . 1]" 1
12 1 2 CYS QB 1 6 THR MG 3.000 . 4.100 3.370 2.514 3.994 . 0 0 "[ . 1]" 1
13 1 2 CYS QB 1 6 THR MG 2.800 . 3.800 3.299 2.497 3.813 0.013 8 0 "[ . 1]" 1
14 1 2 CYS QB 1 8 CYS H 3.500 . 5.000 3.860 2.802 5.668 0.668 6 1 "[ .+ 1]" 1
15 1 2 CYS HB3 1 22 TRP HE3 3.400 . 4.800 2.779 2.052 3.882 . 0 0 "[ . 1]" 1
16 1 3 ASP H 1 3 ASP HA 2.300 . 3.000 2.695 2.245 2.809 . 0 0 "[ . 1]" 1
17 1 3 ASP H 1 4 ALA HA 3.600 . 5.300 3.568 2.260 4.240 . 0 0 "[ . 1]" 1
18 1 3 ASP H 1 6 THR MG 4.100 . 6.000 4.607 3.111 5.893 . 0 0 "[ . 1]" 1
19 1 3 ASP HA 1 3 ASP HB2 2.900 . 3.900 2.584 2.246 2.829 . 0 0 "[ . 1]" 1
20 1 3 ASP HA 1 3 ASP HB3 2.900 . 3.900 2.940 2.776 3.026 . 0 0 "[ . 1]" 1
21 1 3 ASP HB3 1 4 ALA H 3.900 . 5.800 3.796 2.565 4.518 . 0 0 "[ . 1]" 1
22 1 4 ALA H 1 4 ALA MB 3.500 . 5.000 2.605 2.032 2.883 . 0 0 "[ . 1]" 1
23 1 4 ALA HA 1 5 ALA H 3.400 . 4.900 3.169 2.751 3.424 . 0 0 "[ . 1]" 1
24 1 4 ALA MB 1 5 ALA H 3.400 . 4.900 2.705 1.868 3.697 0.032 7 0 "[ . 1]" 1
25 1 4 ALA MB 1 5 ALA HA 3.300 . 4.700 4.168 3.926 4.394 . 0 0 "[ . 1]" 1
26 1 5 ALA H 1 5 ALA MB 2.700 . 3.600 2.592 2.273 2.819 . 0 0 "[ . 1]" 1
27 1 5 ALA HA 1 6 THR H 3.100 . 4.300 3.006 2.143 3.562 . 0 0 "[ . 1]" 1
28 1 5 ALA MB 1 6 THR H 3.200 . 4.500 3.175 2.308 3.717 . 0 0 "[ . 1]" 1
29 1 6 THR H 1 6 THR HB 3.200 . 4.500 2.754 2.395 2.973 . 0 0 "[ . 1]" 1
30 1 6 THR H 1 6 THR MG 4.100 . 6.000 3.833 3.467 3.956 . 0 0 "[ . 1]" 1
31 1 6 THR HA 1 6 THR HB 3.000 . 4.100 2.972 2.539 3.029 . 0 0 "[ . 1]" 1
32 1 6 THR HA 1 7 ILE H 3.100 . 4.300 3.482 2.867 3.568 . 0 0 "[ . 1]" 1
33 1 6 THR HB 1 6 THR MG 2.900 . 3.900 2.106 2.089 2.127 . 0 0 "[ . 1]" 1
34 1 6 THR HB 1 7 ILE H 3.100 . 4.300 2.326 1.828 3.447 0.072 10 0 "[ . 1]" 1
35 1 6 THR MG 1 7 ILE H 3.100 . 4.300 2.994 2.234 3.426 . 0 0 "[ . 1]" 1
36 1 6 THR MG 1 8 CYS H 3.800 . 5.600 3.378 1.978 4.577 0.022 6 0 "[ . 1]" 1
37 1 6 THR MG 1 8 CYS HA 3.100 . 4.300 3.614 2.910 4.105 . 0 0 "[ . 1]" 1
38 1 7 ILE H 1 7 ILE HB 2.900 . 3.900 3.619 2.940 3.794 . 0 0 "[ . 1]" 1
39 1 7 ILE H 1 7 ILE MD 3.600 . 5.200 3.880 2.349 4.764 . 0 0 "[ . 1]" 1
40 1 7 ILE H 1 7 ILE HG12 3.200 . 4.500 3.644 2.679 4.906 0.406 7 0 "[ . 1]" 1
41 1 7 ILE H 1 7 ILE HG13 3.500 . 5.000 2.845 2.313 4.460 . 0 0 "[ . 1]" 1
42 1 7 ILE HA 1 8 CYS H 2.100 . 2.700 2.349 2.139 2.747 0.047 6 0 "[ . 1]" 1
43 1 7 ILE HB 1 7 ILE HG12 2.900 . 4.000 2.927 2.463 3.022 . 0 0 "[ . 1]" 1
44 1 7 ILE HB 1 7 ILE HG13 2.800 . 3.800 2.635 2.451 2.770 . 0 0 "[ . 1]" 1
45 1 7 ILE HB 1 8 CYS H 3.300 . 4.700 4.367 4.228 4.517 . 0 0 "[ . 1]" 1
46 1 7 ILE HG13 1 8 CYS H 3.900 . 5.800 4.765 3.771 5.986 0.186 8 0 "[ . 1]" 1
47 1 7 ILE MG 1 8 CYS H 3.200 . 4.500 3.584 2.699 4.367 . 0 0 "[ . 1]" 1
48 1 8 CYS H 1 8 CYS HB2 2.400 . 3.100 2.306 2.093 3.253 0.153 8 0 "[ . 1]" 1
49 1 8 CYS H 1 8 CYS HB3 3.900 . 5.800 3.459 3.336 3.815 . 0 0 "[ . 1]" 1
50 1 8 CYS HA 1 9 PRO HD3 2.100 . 2.700 2.191 1.818 2.727 0.027 8 0 "[ . 1]" 1
51 1 8 CYS HB2 1 14 CYS HB3 2.500 . 3.300 2.740 2.204 3.181 . 0 0 "[ . 1]" 1
52 1 8 CYS HB2 1 14 CYS HB3 2.600 . 3.500 2.730 2.204 3.138 . 0 0 "[ . 1]" 1
53 1 8 CYS HB2 1 12 THR MG 4.000 . 6.000 3.545 2.940 4.146 . 0 0 "[ . 1]" 1
54 1 8 CYS HB2 1 13 THR HA 3.000 . 4.100 3.811 3.347 4.125 0.025 6 0 "[ . 1]" 1
55 1 8 CYS HB2 1 24 CYS HB2 3.100 . 4.300 3.082 2.121 3.808 . 0 0 "[ . 1]" 1
56 1 8 CYS HB2 1 12 THR H 3.800 . 5.600 4.829 3.371 5.602 0.002 10 0 "[ . 1]" 1
57 1 8 CYS HB2 1 13 THR HA 3.200 . 4.500 3.840 3.352 4.180 . 0 0 "[ . 1]" 1
58 1 8 CYS HB3 1 14 CYS HB3 2.200 . 2.800 2.463 1.897 2.818 0.018 9 0 "[ . 1]" 1
59 1 8 CYS HB3 1 24 CYS H 3.400 . 4.800 3.352 2.958 3.682 . 0 0 "[ . 1]" 1
60 1 8 CYS HB3 1 13 THR H 3.600 . 5.300 4.448 4.130 4.706 . 0 0 "[ . 1]" 1
61 1 8 CYS HB3 1 24 CYS HB2 2.600 . 3.400 2.741 2.095 3.425 0.025 9 0 "[ . 1]" 1
62 1 8 CYS HB3 1 24 CYS HB3 2.700 . 3.600 2.481 1.900 2.864 . 0 0 "[ . 1]" 1
63 1 8 CYS HB3 1 24 CYS HB3 2.300 . 3.000 2.473 1.899 2.826 . 0 0 "[ . 1]" 1
64 1 8 CYS HB3 1 9 PRO HD3 4.100 . 6.000 3.462 3.100 4.116 . 0 0 "[ . 1]" 1
65 1 8 CYS HB3 1 12 THR H 4.000 . 6.000 3.322 3.153 3.433 . 0 0 "[ . 1]" 1
66 1 8 CYS HB3 1 13 THR HA 3.400 . 4.800 4.598 3.939 4.821 0.021 9 0 "[ . 1]" 1
67 1 8 CYS HB3 1 14 CYS HB3 2.900 . 4.000 2.585 1.997 3.066 . 0 0 "[ . 1]" 1
68 1 9 PRO HB2 1 10 ASP H 3.400 . 4.900 3.209 2.108 3.966 . 0 0 "[ . 1]" 1
69 1 9 PRO HB3 1 10 ASP H 3.700 . 5.500 3.162 2.708 3.567 . 0 0 "[ . 1]" 1
70 1 9 PRO HD2 1 9 PRO HD3 1.700 . 2.200 1.762 1.730 1.773 . 0 0 "[ . 1]" 1
71 1 9 PRO HD2 1 9 PRO QG 2.500 . 3.300 2.222 2.183 2.250 . 0 0 "[ . 1]" 1
72 1 9 PRO HD2 1 24 CYS HB3 3.200 . 4.500 3.434 2.368 4.252 . 0 0 "[ . 1]" 1
73 1 9 PRO HD3 1 9 PRO QG 2.600 . 3.500 2.194 2.181 2.248 . 0 0 "[ . 1]" 1
74 1 9 PRO HD3 1 24 CYS HB3 4.000 . 6.000 4.233 3.571 4.566 . 0 0 "[ . 1]" 1
75 1 9 PRO HD3 1 24 CYS HB3 3.100 . 4.300 4.436 3.616 4.996 0.696 7 2 "[ - . + 1]" 1
76 1 10 ASP H 1 10 ASP QB 3.000 . 4.100 2.787 2.037 3.417 . 0 0 "[ . 1]" 1
77 1 10 ASP HA 1 11 GLY H 2.900 . 4.000 2.541 2.137 3.453 . 0 0 "[ . 1]" 1
78 1 10 ASP HA 1 12 THR H 3.300 . 4.700 4.047 3.316 4.723 0.023 3 0 "[ . 1]" 1
79 1 10 ASP QB 1 11 GLY H 3.800 . 5.600 2.960 1.986 3.818 0.014 9 0 "[ . 1]" 1
80 1 11 GLY H 1 11 GLY HA3 3.100 . 4.300 2.425 2.167 2.679 . 0 0 "[ . 1]" 1
81 1 11 GLY H 1 12 THR H 3.300 . 4.700 2.860 2.242 3.756 . 0 0 "[ . 1]" 1
82 1 11 GLY H 1 12 THR MG 4.000 . 6.000 1.957 1.680 2.279 0.320 2 0 "[ . 1]" 1
83 1 11 GLY HA2 1 12 THR H 3.000 . 4.100 2.862 2.478 3.185 . 0 0 "[ . 1]" 1
84 1 11 GLY HA3 1 12 THR H 3.800 . 5.600 3.495 3.365 3.569 . 0 0 "[ . 1]" 1
85 1 12 THR H 1 12 THR MG 2.700 . 3.600 2.569 2.323 2.763 . 0 0 "[ . 1]" 1
86 1 12 THR H 1 12 THR MG 2.700 . 3.600 2.747 2.383 3.400 . 0 0 "[ . 1]" 1
87 1 12 THR HA 1 13 THR H 2.300 . 3.000 2.310 2.272 2.335 . 0 0 "[ . 1]" 1
88 1 12 THR HA 1 13 THR MG 3.500 . 5.000 3.713 3.511 3.977 . 0 0 "[ . 1]" 1
89 1 12 THR HA 1 27 PHE H 2.800 . 3.800 3.533 3.253 3.780 . 0 0 "[ . 1]" 1
90 1 12 THR HA 1 27 PHE QD 3.400 . 4.800 3.510 3.084 3.689 . 0 0 "[ . 1]" 1
91 1 12 THR HA 1 24 CYS HB2 4.000 . 6.000 4.394 4.121 4.640 . 0 0 "[ . 1]" 1
92 1 12 THR HA 1 26 PRO HA 2.900 . 3.900 2.743 2.126 3.380 . 0 0 "[ . 1]" 1
93 1 12 THR HB 1 13 THR H 2.300 . 3.000 2.678 2.590 2.832 . 0 0 "[ . 1]" 1
94 1 12 THR HB 1 13 THR MG 4.200 . 6.000 4.494 4.201 5.545 . 0 0 "[ . 1]" 1
95 1 12 THR HB 1 24 CYS HA 2.600 . 3.400 2.384 2.272 2.594 . 0 0 "[ . 1]" 1
96 1 12 THR HB 1 24 CYS HB2 3.000 . 4.100 3.056 2.178 4.049 . 0 0 "[ . 1]" 1
97 1 12 THR HB 1 24 CYS HB3 2.400 . 3.100 2.662 1.927 3.545 0.445 2 0 "[ . 1]" 1
98 1 12 THR HB 1 24 CYS HB3 2.900 . 3.900 2.633 1.927 3.447 . 0 0 "[ . 1]" 1
99 1 12 THR HB 1 25 SER H 2.900 . 4.000 2.503 2.285 3.073 . 0 0 "[ . 1]" 1
100 1 12 THR MG 1 13 THR H 3.600 . 5.300 3.836 3.072 4.096 . 0 0 "[ . 1]" 1
101 1 12 THR MG 1 25 SER H 3.900 . 5.800 1.964 1.681 2.291 0.319 2 0 "[ . 1]" 1
102 1 12 THR MG 1 24 CYS HB3 3.400 . 4.900 2.982 2.342 3.325 . 0 0 "[ . 1]" 1
103 1 12 THR MG 1 24 CYS HB2 3.600 . 5.200 3.652 3.112 4.602 . 0 0 "[ . 1]" 1
104 1 12 THR MG 1 24 CYS HB3 3.600 . 5.300 3.768 2.365 4.597 . 0 0 "[ . 1]" 1
105 1 12 THR MG 1 26 PRO HB2 3.100 . 4.300 3.751 3.328 4.156 . 0 0 "[ . 1]" 1
106 1 12 THR MG 1 26 PRO HB3 3.000 . 4.100 2.416 1.920 2.992 . 0 0 "[ . 1]" 1
107 1 13 THR H 1 13 THR HB 3.400 . 4.800 3.024 2.466 3.275 . 0 0 "[ . 1]" 1
108 1 13 THR H 1 13 THR MG 2.800 . 3.800 2.299 1.867 3.621 . 0 0 "[ . 1]" 1
109 1 13 THR H 1 14 CYS HA 3.500 . 5.000 3.571 2.801 3.838 . 0 0 "[ . 1]" 1
110 1 13 THR H 1 14 CYS HB3 3.600 . 5.200 3.651 2.283 4.145 . 0 0 "[ . 1]" 1
111 1 13 THR H 1 25 SER H 2.500 . 3.300 2.798 2.503 3.122 . 0 0 "[ . 1]" 1
112 1 13 THR HA 1 14 CYS H 1.900 . 2.400 2.309 2.239 2.336 . 0 0 "[ . 1]" 1
113 1 13 THR HB 1 13 THR MG 2.900 . 3.900 2.118 2.091 2.132 . 0 0 "[ . 1]" 1
114 1 13 THR HB 1 27 PHE QD 3.600 . 5.200 3.628 2.318 4.605 . 0 0 "[ . 1]" 1
115 1 13 THR HB 1 27 PHE QE 2.800 . 3.700 3.310 2.336 3.712 0.012 3 0 "[ . 1]" 1
116 1 13 THR MG 1 25 SER H 4.300 . 6.000 3.449 2.686 4.814 . 0 0 "[ . 1]" 1
117 1 13 THR MG 1 25 SER HB2 4.500 . 6.000 4.740 3.344 6.027 0.027 9 0 "[ . 1]" 1
118 1 13 THR MG 1 27 PHE QD 4.600 . 6.000 4.500 3.593 5.430 . 0 0 "[ . 1]" 1
119 1 13 THR MG 1 27 PHE QE 4.800 . 6.000 4.185 1.986 6.020 0.020 1 0 "[ . 1]" 1
120 1 14 CYS HA 1 15 SER H 1.800 . 2.200 2.170 2.118 2.226 0.026 5 0 "[ . 1]" 1
121 1 14 CYS HA 1 22 TRP HE3 2.900 . 3.900 3.396 3.038 3.621 . 0 0 "[ . 1]" 1
122 1 14 CYS HA 1 23 TYR QD 2.900 . 3.900 3.595 3.378 3.822 . 0 0 "[ . 1]" 1
123 1 14 CYS HA 1 23 TYR H 3.400 . 4.800 3.698 3.467 3.921 . 0 0 "[ . 1]" 1
124 1 14 CYS HB2 1 15 SER H 3.800 . 5.600 3.303 2.881 3.982 . 0 0 "[ . 1]" 1
125 1 14 CYS HB2 1 22 TRP HE3 3.100 . 4.300 2.843 2.053 3.908 . 0 0 "[ . 1]" 1
126 1 14 CYS HB2 1 23 TYR H 3.600 . 5.200 3.411 2.707 3.832 . 0 0 "[ . 1]" 1
127 1 14 CYS HB3 1 15 SER H 3.500 . 5.000 3.825 3.276 4.032 . 0 0 "[ . 1]" 1
128 1 14 CYS HB3 1 22 TRP HE3 3.300 . 4.700 3.973 2.652 4.681 . 0 0 "[ . 1]" 1
129 1 14 CYS HB3 1 23 TYR H 3.400 . 4.800 3.395 3.275 3.687 . 0 0 "[ . 1]" 1
130 1 15 SER H 1 15 SER HB2 3.800 . 5.600 3.212 2.689 3.952 . 0 0 "[ . 1]" 1
131 1 15 SER H 1 15 SER HB3 3.300 . 4.700 3.498 2.635 3.930 . 0 0 "[ . 1]" 1
132 1 15 SER H 1 16 LEU H 3.700 . 5.400 4.373 4.228 4.485 . 0 0 "[ . 1]" 1
133 1 15 SER H 1 22 TRP H 5.400 . 6.000 5.534 5.062 5.979 . 0 0 "[ . 1]" 1
134 1 15 SER H 1 22 TRP HA 3.800 . 5.600 3.948 3.757 4.133 . 0 0 "[ . 1]" 1
135 1 15 SER H 1 22 TRP HE3 3.000 . 4.100 3.409 2.819 3.758 . 0 0 "[ . 1]" 1
136 1 15 SER H 1 23 TYR H 2.300 . 3.000 2.946 2.851 3.019 0.019 7 0 "[ . 1]" 1
137 1 15 SER HA 1 16 LEU H 2.000 . 2.500 2.255 2.190 2.320 . 0 0 "[ . 1]" 1
138 1 15 SER HA 1 16 LEU HA 2.500 . 3.300 2.069 1.759 2.245 . 0 0 "[ . 1]" 1
139 1 15 SER HA 1 22 TRP HE3 3.200 . 4.500 3.612 3.109 3.845 . 0 0 "[ . 1]" 1
140 1 15 SER HA 1 22 TRP HE3 2.800 . 3.800 3.602 3.108 3.823 0.023 6 0 "[ . 1]" 1
141 1 15 SER HA 1 22 TRP HZ3 2.400 . 3.100 2.998 2.776 3.103 0.003 3 0 "[ . 1]" 1
142 1 15 SER HB2 1 16 LEU H 2.800 . 3.800 3.611 2.688 4.251 0.451 6 0 "[ . 1]" 1
143 1 15 SER HB3 1 16 LEU H 3.600 . 5.200 3.418 2.813 4.230 . 0 0 "[ . 1]" 1
144 1 16 LEU H 1 16 LEU HB3 2.500 . 3.300 2.512 2.307 2.980 . 0 0 "[ . 1]" 1
145 1 16 LEU H 1 16 LEU HG 4.000 . 6.000 4.330 4.154 4.452 . 0 0 "[ . 1]" 1
146 1 16 LEU H 1 17 SER H 4.200 . 6.000 4.462 4.267 4.580 . 0 0 "[ . 1]" 1
147 1 16 LEU H 1 22 TRP HE3 3.700 . 5.400 4.187 3.787 4.559 . 0 0 "[ . 1]" 1
148 1 16 LEU H 1 22 TRP HZ3 3.100 . 4.300 3.410 2.993 3.777 . 0 0 "[ . 1]" 1
149 1 16 LEU HA 1 16 LEU HB2 2.900 . 3.900 2.044 1.944 2.256 . 0 0 "[ . 1]" 1
150 1 16 LEU HA 1 17 SER H 1.800 . 2.200 2.160 2.138 2.204 0.004 7 0 "[ . 1]" 1
151 1 16 LEU HA 1 17 SER HA 2.100 . 2.700 2.074 1.760 2.253 . 0 0 "[ . 1]" 1
152 1 16 LEU HA 1 22 TRP H 3.800 . 5.600 4.527 4.420 4.693 . 0 0 "[ . 1]" 1
153 1 16 LEU HA 1 22 TRP HA 2.400 . 3.100 3.122 3.107 3.140 0.040 2 0 "[ . 1]" 1
154 1 16 LEU HA 1 22 TRP HE3 3.100 . 4.300 3.943 3.706 4.297 . 0 0 "[ . 1]" 1
155 1 16 LEU HA 1 22 TRP HE3 3.400 . 4.800 3.786 3.604 4.045 . 0 0 "[ . 1]" 1
156 1 16 LEU HA 1 22 TRP HH2 3.600 . 5.200 3.513 2.315 4.284 . 0 0 "[ . 1]" 1
157 1 16 LEU HA 1 23 TYR H 3.600 . 5.200 4.645 4.544 4.811 . 0 0 "[ . 1]" 1
158 1 16 LEU HB2 1 22 TRP HE3 2.800 . 3.800 2.379 2.246 2.553 . 0 0 "[ . 1]" 1
159 1 16 LEU HB2 1 17 SER H 2.800 . 3.700 2.359 1.909 2.770 . 0 0 "[ . 1]" 1
160 1 16 LEU HB2 1 17 SER HB3 3.600 . 5.200 3.306 3.197 3.525 . 0 0 "[ . 1]" 1
161 1 16 LEU HB2 1 18 PRO HA 3.500 . 5.100 3.537 3.307 3.863 . 0 0 "[ . 1]" 1
162 1 16 LEU HB2 1 22 TRP HD1 3.300 . 4.600 3.437 3.185 3.647 . 0 0 "[ . 1]" 1
163 1 16 LEU HB2 1 20 GLY HA2 2.500 . 3.300 1.983 1.801 2.147 . 0 0 "[ . 1]" 1
164 1 16 LEU HB2 1 21 VAL H 3.200 . 4.500 2.431 2.061 3.015 . 0 0 "[ . 1]" 1
165 1 16 LEU HB2 1 22 TRP H 3.700 . 5.400 4.343 3.985 4.716 . 0 0 "[ . 1]" 1
166 1 16 LEU HB2 1 22 TRP HA 3.500 . 5.000 3.761 3.479 4.117 . 0 0 "[ . 1]" 1
167 1 16 LEU HB2 1 22 TRP HB2 4.000 . 6.000 4.797 4.453 5.229 . 0 0 "[ . 1]" 1
168 1 16 LEU HB2 1 22 TRP HD1 3.500 . 5.000 3.597 3.250 3.941 . 0 0 "[ . 1]" 1
169 1 16 LEU HB2 1 22 TRP HE1 2.700 . 3.600 2.683 2.455 3.021 . 0 0 "[ . 1]" 1
170 1 16 LEU HB2 1 22 TRP HH2 3.400 . 4.900 2.798 2.686 3.036 . 0 0 "[ . 1]" 1
171 1 16 LEU HB2 1 22 TRP HZ3 3.700 . 5.400 3.492 3.261 3.903 . 0 0 "[ . 1]" 1
172 1 16 LEU HB3 1 16 LEU QD 2.600 . 3.500 2.247 2.088 2.344 . 0 0 "[ . 1]" 1
173 1 16 LEU HB3 1 17 SER H 4.300 . 6.000 4.173 3.607 4.403 . 0 0 "[ . 1]" 1
174 1 16 LEU QD 1 17 SER H 3.700 . 5.400 2.373 1.911 2.800 0.089 6 0 "[ . 1]" 1
175 1 16 LEU QD 1 19 TYR H 4.100 . 6.000 3.467 3.211 3.697 . 0 0 "[ . 1]" 1
176 1 16 LEU QD 1 20 GLY H 3.500 . 5.000 3.184 2.779 3.800 . 0 0 "[ . 1]" 1
177 1 16 LEU QD 1 20 GLY HA2 3.300 . 3.600 1.984 1.802 2.148 0.098 10 0 "[ . 1]" 1
178 1 16 LEU QD 1 20 GLY HA3 4.000 . 6.000 3.356 3.157 3.495 . 0 0 "[ . 1]" 1
179 1 16 LEU QD 1 22 TRP HA 3.200 . 4.500 3.885 3.570 4.272 . 0 0 "[ . 1]" 1
180 1 16 LEU QD 1 22 TRP HD1 3.500 . 5.100 3.639 3.281 3.990 . 0 0 "[ . 1]" 1
181 1 16 LEU QD 1 22 TRP HE1 3.500 . 5.100 2.709 2.473 3.085 . 0 0 "[ . 1]" 1
182 1 16 LEU QD 1 22 TRP HE3 3.100 . 4.000 2.507 2.270 2.775 . 0 0 "[ . 1]" 1
183 1 16 LEU QD 1 22 TRP HH2 2.700 . 3.600 3.370 3.148 3.456 . 0 0 "[ . 1]" 1
184 1 16 LEU QD 1 22 TRP HZ2 3.100 . 4.300 2.522 2.274 2.802 . 0 0 "[ . 1]" 1
185 1 16 LEU HG 1 17 SER H 3.300 . 4.700 3.390 2.841 4.040 . 0 0 "[ . 1]" 1
186 1 16 LEU HG 1 19 TYR H 3.600 . 5.200 3.588 3.378 3.875 . 0 0 "[ . 1]" 1
187 1 16 LEU HG 1 20 GLY H 4.000 . 6.000 3.142 2.808 3.481 . 0 0 "[ . 1]" 1
188 1 16 LEU HG 1 20 GLY HA2 3.400 . 4.900 3.760 3.032 4.416 . 0 0 "[ . 1]" 1
189 1 16 LEU HG 1 20 GLY HA2 3.700 . 5.500 3.475 2.959 3.931 . 0 0 "[ . 1]" 1
190 1 16 LEU HG 1 23 TYR QE 3.200 . 4.500 3.185 2.142 4.207 . 0 0 "[ . 1]" 1
191 1 17 SER H 1 17 SER HB3 3.200 . 4.500 2.690 2.094 3.153 . 0 0 "[ . 1]" 1
192 1 17 SER H 1 18 PRO HD2 4.200 . 6.000 4.812 4.705 5.152 . 0 0 "[ . 1]" 1
193 1 17 SER H 1 18 PRO HG2 3.900 . 5.800 4.433 3.878 5.087 . 0 0 "[ . 1]" 1
194 1 17 SER H 1 20 GLY H 3.700 . 5.500 3.875 3.587 4.452 . 0 0 "[ . 1]" 1
195 1 17 SER H 1 21 VAL H 2.500 . 3.300 2.653 2.143 2.996 . 0 0 "[ . 1]" 1
196 1 17 SER H 1 22 TRP HA 2.900 . 4.000 3.884 3.739 3.993 . 0 0 "[ . 1]" 1
197 1 17 SER H 1 22 TRP HH2 3.400 . 4.800 4.559 4.195 4.805 0.005 7 0 "[ . 1]" 1
198 1 17 SER H 1 23 TYR H 6.000 . 6.000 5.153 4.795 5.582 . 0 0 "[ . 1]" 1
199 1 17 SER H 1 23 TYR QE 3.600 . 5.200 3.669 2.928 4.305 . 0 0 "[ . 1]" 1
200 1 17 SER HA 1 18 PRO HD3 2.200 . 2.800 2.201 1.947 2.357 . 0 0 "[ . 1]" 1
201 1 17 SER HA 1 23 TYR QD 3.900 . 5.800 4.943 4.684 5.292 . 0 0 "[ . 1]" 1
202 1 17 SER HA 1 23 TYR QE 3.200 . 4.500 3.903 3.388 4.236 . 0 0 "[ . 1]" 1
203 1 17 SER HB2 1 19 TYR QD 3.500 . 5.000 4.081 3.536 4.714 . 0 0 "[ . 1]" 1
204 1 17 SER HB2 1 20 GLY H 3.600 . 5.200 3.607 3.205 4.012 . 0 0 "[ . 1]" 1
205 1 17 SER HB2 1 23 TYR QD 3.600 . 5.200 4.188 3.417 5.209 0.009 4 0 "[ . 1]" 1
206 1 17 SER HB2 1 23 TYR QE 3.000 . 4.100 2.380 1.887 3.460 0.013 8 0 "[ . 1]" 1
207 1 17 SER HB3 1 18 PRO HD2 2.700 . 3.600 3.091 2.587 3.473 . 0 0 "[ . 1]" 1
208 1 17 SER HB3 1 19 TYR QD 3.800 . 5.600 3.841 2.538 4.655 . 0 0 "[ . 1]" 1
209 1 17 SER HB3 1 22 TRP H 4.200 . 6.000 4.367 4.200 4.543 . 0 0 "[ . 1]" 1
210 1 17 SER HB3 1 23 TYR QD 3.400 . 4.800 4.501 3.614 5.189 0.389 5 0 "[ . 1]" 1
211 1 17 SER HB3 1 23 TYR QE 2.800 . 3.800 2.825 1.820 3.947 0.147 7 0 "[ . 1]" 1
212 1 18 PRO HB2 1 18 PRO HG3 2.200 . 2.800 2.740 2.667 2.996 0.196 8 0 "[ . 1]" 1
213 1 18 PRO HB2 1 19 TYR QD 3.300 . 4.600 3.899 2.382 4.601 0.001 6 0 "[ . 1]" 1
214 1 18 PRO HB3 1 18 PRO HD3 3.300 . 4.700 2.144 2.116 2.187 . 0 0 "[ . 1]" 1
215 1 18 PRO HB3 1 20 GLY H 4.000 . 6.000 4.343 3.957 4.494 . 0 0 "[ . 1]" 1
216 1 18 PRO HD2 1 18 PRO HG2 2.500 . 3.300 2.313 2.295 2.319 . 0 0 "[ . 1]" 1
217 1 18 PRO HD2 1 18 PRO HG3 2.900 . 3.900 2.743 2.678 2.987 . 0 0 "[ . 1]" 1
218 1 18 PRO HD2 1 19 TYR QD 3.000 . 4.200 3.714 3.389 4.020 . 0 0 "[ . 1]" 1
219 1 18 PRO HG2 1 19 TYR QD 3.300 . 4.600 3.100 2.281 4.017 . 0 0 "[ . 1]" 1
220 1 18 PRO HG2 1 19 TYR QE 3.500 . 5.000 3.709 3.283 4.948 . 0 0 "[ . 1]" 1
221 1 19 TYR H 1 19 TYR HB2 3.300 . 4.600 2.416 2.228 2.952 . 0 0 "[ . 1]" 1
222 1 19 TYR HA 1 19 TYR QD 2.800 . 3.800 2.782 2.417 3.051 . 0 0 "[ . 1]" 1
223 1 19 TYR HB2 1 19 TYR QD 2.500 . 3.300 2.400 2.279 2.634 . 0 0 "[ . 1]" 1
224 1 19 TYR HB2 1 19 TYR QE 4.400 . 6.000 4.416 4.383 4.479 . 0 0 "[ . 1]" 1
225 1 19 TYR HB2 1 20 GLY H 3.400 . 4.800 2.882 2.155 3.676 . 0 0 "[ . 1]" 1
226 1 19 TYR HB2 1 21 VAL QG 2.700 . 3.600 2.845 2.453 3.272 . 0 0 "[ . 1]" 1
227 1 19 TYR HB3 1 19 TYR QD 2.500 . 3.300 2.453 2.277 2.606 . 0 0 "[ . 1]" 1
228 1 19 TYR HB3 1 21 VAL QG 3.600 . 5.200 3.466 2.906 3.976 . 0 0 "[ . 1]" 1
229 1 19 TYR QD 1 21 VAL QG 3.400 . 4.900 3.859 2.857 4.437 . 0 0 "[ . 1]" 1
230 1 19 TYR QE 1 21 VAL QG 4.600 . 6.000 5.436 4.371 5.857 . 0 0 "[ . 1]" 1
231 1 20 GLY H 1 20 GLY HA2 2.300 . 3.000 2.490 2.300 2.786 . 0 0 "[ . 1]" 1
232 1 20 GLY H 1 21 VAL H 2.200 . 2.800 2.193 1.959 2.713 . 0 0 "[ . 1]" 1
233 1 20 GLY H 1 21 VAL HB 3.200 . 4.500 3.638 3.180 4.036 . 0 0 "[ . 1]" 1
234 1 20 GLY HA2 1 21 VAL H 2.900 . 3.900 2.762 2.636 2.872 . 0 0 "[ . 1]" 1
235 1 21 VAL H 1 21 VAL HB 2.400 . 3.100 2.966 2.650 3.146 0.046 9 0 "[ . 1]" 1
236 1 21 VAL H 1 21 VAL QG 2.500 . 3.300 2.489 2.290 2.804 . 0 0 "[ . 1]" 1
237 1 21 VAL H 1 22 TRP H 4.000 . 6.000 4.434 4.379 4.489 . 0 0 "[ . 1]" 1
238 1 21 VAL HA 1 22 TRP H 1.900 . 2.300 2.269 2.208 2.298 . 0 0 "[ . 1]" 1
239 1 21 VAL HB 1 22 TRP H 3.400 . 4.800 3.812 3.471 4.021 . 0 0 "[ . 1]" 1
240 1 21 VAL HB 1 23 TYR QD 3.500 . 5.100 3.730 2.735 4.704 . 0 0 "[ . 1]" 1
241 1 21 VAL QG 1 22 TRP H 2.500 . 3.300 1.972 1.683 2.310 0.017 2 0 "[ . 1]" 1
242 1 21 VAL QG 1 22 TRP HB2 3.300 . 4.700 3.305 3.009 3.783 . 0 0 "[ . 1]" 1
243 1 21 VAL QG 1 23 TYR HB3 3.300 . 4.700 3.581 3.081 4.731 0.031 8 0 "[ . 1]" 1
244 1 21 VAL QG 1 23 TYR QD 3.200 . 4.500 2.597 2.011 3.257 . 0 0 "[ . 1]" 1
245 1 22 TRP H 1 22 TRP HB2 2.300 . 3.000 2.562 2.501 2.659 . 0 0 "[ . 1]" 1
246 1 22 TRP H 1 22 TRP HB2 2.700 . 3.600 2.411 2.254 2.509 . 0 0 "[ . 1]" 1
247 1 22 TRP H 1 22 TRP HB3 3.700 . 5.400 3.728 3.696 3.760 . 0 0 "[ . 1]" 1
248 1 22 TRP H 1 22 TRP HD1 2.400 . 3.100 2.949 2.618 3.069 . 0 0 "[ . 1]" 1
249 1 22 TRP H 1 22 TRP HE3 4.500 . 6.000 5.425 5.341 5.490 . 0 0 "[ . 1]" 1
250 1 22 TRP H 1 22 TRP HE3 4.500 . 6.000 5.365 5.325 5.423 . 0 0 "[ . 1]" 1
251 1 22 TRP H 1 23 TYR H 3.300 . 4.600 4.364 4.310 4.469 . 0 0 "[ . 1]" 1
252 1 22 TRP H 1 23 TYR H 3.500 . 5.000 4.300 4.252 4.362 . 0 0 "[ . 1]" 1
253 1 22 TRP HA 1 22 TRP HD1 3.900 . 5.800 4.107 4.016 4.213 . 0 0 "[ . 1]" 1
254 1 22 TRP HA 1 22 TRP HE3 2.600 . 3.400 3.273 3.115 3.398 . 0 0 "[ . 1]" 1
255 1 22 TRP HA 1 23 TYR H 1.900 . 2.300 2.170 2.150 2.226 . 0 0 "[ . 1]" 1
256 1 22 TRP HA 1 23 TYR QD 3.300 . 4.700 3.600 3.165 4.271 . 0 0 "[ . 1]" 1
257 1 22 TRP HB2 1 22 TRP HD1 2.200 . 2.800 2.690 2.652 2.734 . 0 0 "[ . 1]" 1
258 1 22 TRP HB2 1 22 TRP HE3 3.800 . 5.600 4.092 4.049 4.129 . 0 0 "[ . 1]" 1
259 1 22 TRP HB3 1 22 TRP HD1 3.600 . 5.200 3.830 3.806 3.854 . 0 0 "[ . 1]" 1
260 1 22 TRP HB3 1 22 TRP HE3 2.400 . 3.100 2.543 2.492 2.595 . 0 0 "[ . 1]" 1
261 1 22 TRP HB3 1 23 TYR H 3.000 . 4.100 3.320 2.975 3.485 . 0 0 "[ . 1]" 1
262 1 22 TRP HE3 1 23 TYR H 3.200 . 4.500 4.019 3.526 4.380 . 0 0 "[ . 1]" 1
263 1 23 TYR H 1 23 TYR HB2 3.500 . 5.000 3.722 2.720 3.933 . 0 0 "[ . 1]" 1
264 1 23 TYR H 1 23 TYR QD 2.400 . 3.100 2.929 2.427 3.124 0.024 9 0 "[ . 1]" 1
265 1 23 TYR H 1 23 TYR QE 3.500 . 5.100 4.232 4.067 4.417 . 0 0 "[ . 1]" 1
266 1 23 TYR HA 1 23 TYR QD 3.500 . 5.000 3.654 3.099 3.746 . 0 0 "[ . 1]" 1
267 1 23 TYR HA 1 24 CYS H 2.500 . 3.300 2.283 2.225 2.324 . 0 0 "[ . 1]" 1
268 1 23 TYR HB2 1 23 TYR QD 2.400 . 3.100 2.410 2.320 2.544 . 0 0 "[ . 1]" 1
269 1 23 TYR HB2 1 23 TYR QD 2.600 . 3.400 2.155 2.080 2.286 . 0 0 "[ . 1]" 1
270 1 23 TYR HB2 1 23 TYR QD 2.500 . 3.300 2.142 2.047 2.248 . 0 0 "[ . 1]" 1
271 1 23 TYR HB2 1 24 CYS H 2.900 . 4.000 2.850 2.634 3.605 . 0 0 "[ . 1]" 1
272 1 23 TYR HB3 1 23 TYR QD 2.500 . 3.300 2.397 2.300 2.504 . 0 0 "[ . 1]" 1
273 1 23 TYR HB3 1 23 TYR QD 2.600 . 3.500 2.150 2.066 2.268 . 0 0 "[ . 1]" 1
274 1 23 TYR HB3 1 23 TYR QD 3.200 . 4.400 2.136 2.036 2.266 . 0 0 "[ . 1]" 1
275 1 23 TYR QD 1 25 SER HB2 3.300 . 4.700 3.365 2.433 4.573 . 0 0 "[ . 1]" 1
276 1 24 CYS H 1 24 CYS HB2 2.900 . 4.000 2.808 2.443 3.039 . 0 0 "[ . 1]" 1
277 1 24 CYS HA 1 25 SER H 1.900 . 2.300 2.173 2.135 2.264 . 0 0 "[ . 1]" 1
278 1 24 CYS HB2 1 25 SER H 3.900 . 5.800 3.857 3.319 4.437 . 0 0 "[ . 1]" 1
279 1 25 SER HB2 1 27 PHE QE 3.300 . 4.700 3.682 2.646 4.937 0.237 4 0 "[ . 1]" 1
280 1 26 PRO HA 1 27 PHE QD 3.100 . 4.300 2.965 1.935 3.614 . 0 0 "[ . 1]" 1
281 1 26 PRO HB2 1 26 PRO HD2 3.100 . 4.300 3.804 2.985 4.018 . 0 0 "[ . 1]" 1
282 1 26 PRO HB2 1 27 PHE H 3.400 . 4.800 3.969 3.222 4.315 . 0 0 "[ . 1]" 1
283 1 26 PRO HB3 1 27 PHE H 3.800 . 5.600 4.452 4.012 4.661 . 0 0 "[ . 1]" 1
284 1 26 PRO HD2 1 27 PHE H 3.900 . 5.800 3.733 2.387 4.690 . 0 0 "[ . 1]" 1
285 1 27 PHE H 1 27 PHE HB3 3.700 . 5.400 3.012 2.004 3.755 . 0 0 "[ . 1]" 1
286 1 27 PHE H 1 27 PHE QD 3.400 . 4.900 3.128 2.356 3.707 . 0 0 "[ . 1]" 1
287 1 27 PHE HA 1 28 SER H 2.300 . 3.000 2.649 2.189 2.893 . 0 0 "[ . 1]" 1
288 1 27 PHE HB2 1 27 PHE QD 2.700 . 3.600 2.446 2.267 2.638 . 0 0 "[ . 1]" 1
289 1 27 PHE HB2 1 28 SER H 3.800 . 5.600 3.848 2.034 4.463 . 0 0 "[ . 1]" 1
290 1 27 PHE HB3 1 27 PHE QD 2.700 . 3.600 2.420 2.263 2.751 . 0 0 "[ . 1]" 1
291 1 27 PHE HB3 1 28 SER H 4.200 . 6.000 3.648 2.009 4.663 . 0 0 "[ . 1]" 1
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