NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622893 |
5ujr   |
30236 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ujr
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 287
_Distance_constraint_stats_list.Viol_count 94
_Distance_constraint_stats_list.Viol_total 38.144
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0203
_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 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 VAL 0.004 0.004 19 0 "[ . 1 . 2]"
1 7 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLN 0.006 0.006 19 0 "[ . 1 . 2]"
1 9 ASN 0.001 0.001 13 0 "[ . 1 . 2]"
1 10 GLY 0.004 0.004 19 0 "[ . 1 . 2]"
1 11 GLN 0.013 0.010 19 0 "[ . 1 . 2]"
1 12 THR 0.006 0.006 19 0 "[ . 1 . 2]"
1 13 ILE 0.006 0.005 19 0 "[ . 1 . 2]"
1 14 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 0.024 0.010 19 0 "[ . 1 . 2]"
1 16 ALA 0.020 0.006 5 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLN 0.017 0.010 20 0 "[ . 1 . 2]"
1 19 LYS 0.058 0.037 14 0 "[ . 1 . 2]"
1 20 LEU 0.003 0.002 1 0 "[ . 1 . 2]"
1 21 GLY 0.088 0.037 14 0 "[ . 1 . 2]"
1 22 ASN 0.245 0.039 14 0 "[ . 1 . 2]"
1 23 MET 0.293 0.072 18 0 "[ . 1 . 2]"
1 24 VAL 0.736 0.036 16 0 "[ . 1 . 2]"
1 25 GLY 0.896 0.039 14 0 "[ . 1 . 2]"
1 26 LYS 0.269 0.072 18 0 "[ . 1 . 2]"
1 27 ILE 0.480 0.100 16 0 "[ . 1 . 2]"
1 28 VAL 0.210 0.100 16 0 "[ . 1 . 2]"
1 29 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.084 0.084 12 0 "[ . 1 . 2]"
1 31 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 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 1 TRP HB2 1 2 GLY H . . 5.500 4.099 2.019 4.625 . 0 0 "[ . 1 . 2]" 1
2 1 1 TRP HB3 1 2 GLY H . . 5.500 3.724 2.447 4.398 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY H 1 3 TRP H . . 5.290 3.998 2.437 4.581 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY H 1 5 GLU H . . 5.500 3.911 2.698 5.358 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLY H 1 5 GLU QB . . 4.810 3.469 2.132 4.583 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLY QA 1 4 LYS H . . 4.370 3.517 3.135 4.118 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLY QA 1 5 GLU H . . 4.300 3.670 3.141 4.283 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLY QA 1 6 VAL MG2 . . 5.340 3.984 3.411 4.482 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLY HA2 1 4 LYS H . . 5.230 4.365 3.721 4.927 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLY HA3 1 4 LYS H . . 5.230 3.790 3.220 4.821 . 0 0 "[ . 1 . 2]" 1
11 1 3 TRP H 1 3 TRP HB2 . . 3.900 2.507 2.184 3.613 . 0 0 "[ . 1 . 2]" 1
12 1 3 TRP H 1 3 TRP HB3 . . 3.900 3.410 2.513 3.586 . 0 0 "[ . 1 . 2]" 1
13 1 3 TRP H 1 3 TRP HD1 . . 4.430 2.561 1.969 3.528 . 0 0 "[ . 1 . 2]" 1
14 1 3 TRP H 1 4 LYS H . . 3.380 2.681 2.396 2.868 . 0 0 "[ . 1 . 2]" 1
15 1 3 TRP H 1 5 GLU H . . 5.120 4.284 3.828 4.973 . 0 0 "[ . 1 . 2]" 1
16 1 3 TRP H 1 6 VAL MG2 . . 5.500 4.095 3.593 4.532 . 0 0 "[ . 1 . 2]" 1
17 1 3 TRP HA 1 3 TRP HE3 . . 4.210 3.527 2.420 4.172 . 0 0 "[ . 1 . 2]" 1
18 1 3 TRP HA 1 6 VAL H . . 4.200 3.219 2.945 3.437 . 0 0 "[ . 1 . 2]" 1
19 1 3 TRP HA 1 6 VAL MG2 . . 4.760 2.121 1.988 2.557 . 0 0 "[ . 1 . 2]" 1
20 1 3 TRP HA 1 7 VAL H . . 5.500 4.359 3.549 4.743 . 0 0 "[ . 1 . 2]" 1
21 1 3 TRP QB 1 4 LYS H . . 4.010 2.811 2.363 3.586 . 0 0 "[ . 1 . 2]" 1
22 1 3 TRP HD1 1 4 LYS H . . 5.140 4.697 3.765 5.115 . 0 0 "[ . 1 . 2]" 1
23 1 3 TRP HE3 1 7 VAL MG2 . . 5.500 3.463 2.006 4.275 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS H 1 4 LYS QB . . 3.010 2.261 2.141 2.524 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS H 1 4 LYS QG . . 4.310 3.217 2.010 4.049 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS H 1 5 GLU H . . 3.240 2.754 2.605 3.018 . 0 0 "[ . 1 . 2]" 1
27 1 4 LYS H 1 6 VAL H . . 4.380 4.039 3.892 4.184 . 0 0 "[ . 1 . 2]" 1
28 1 4 LYS HA 1 4 LYS QG . . 3.580 2.563 2.158 3.330 . 0 0 "[ . 1 . 2]" 1
29 1 4 LYS QB 1 5 GLU H . . 4.000 2.669 2.095 3.564 . 0 0 "[ . 1 . 2]" 1
30 1 4 LYS HB2 1 5 GLU H . . 4.640 3.285 2.603 4.061 . 0 0 "[ . 1 . 2]" 1
31 1 4 LYS HB3 1 5 GLU H . . 4.640 3.137 2.111 3.945 . 0 0 "[ . 1 . 2]" 1
32 1 4 LYS HG2 1 5 GLU H . . 5.500 4.594 2.270 5.436 . 0 0 "[ . 1 . 2]" 1
33 1 4 LYS HG3 1 5 GLU H . . 5.500 4.541 3.148 5.066 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLU H 1 5 GLU HB2 . . 3.900 2.517 2.186 3.592 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLU H 1 5 GLU QB . . 3.360 2.289 2.164 2.466 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLU H 1 5 GLU HB3 . . 3.900 3.011 2.410 3.611 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLU H 1 5 GLU HG2 . . 4.840 3.789 2.218 4.647 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLU H 1 5 GLU QG . . 4.210 3.304 2.188 4.066 . 0 0 "[ . 1 . 2]" 1
39 1 5 GLU H 1 5 GLU HG3 . . 4.840 3.877 2.412 4.543 . 0 0 "[ . 1 . 2]" 1
40 1 5 GLU H 1 6 VAL H . . 3.470 2.490 2.357 2.623 . 0 0 "[ . 1 . 2]" 1
41 1 5 GLU H 1 6 VAL MG2 . . 5.500 3.831 3.622 4.008 . 0 0 "[ . 1 . 2]" 1
42 1 5 GLU H 1 7 VAL H . . 5.500 4.293 3.880 4.660 . 0 0 "[ . 1 . 2]" 1
43 1 5 GLU HA 1 5 GLU QG . . 3.450 2.668 2.201 3.440 . 0 0 "[ . 1 . 2]" 1
44 1 5 GLU HA 1 8 GLN H . . 4.070 3.457 3.246 3.674 . 0 0 "[ . 1 . 2]" 1
45 1 5 GLU QB 1 6 VAL H . . 4.240 2.901 2.725 3.536 . 0 0 "[ . 1 . 2]" 1
46 1 5 GLU QG 1 6 VAL H . . 5.340 3.986 2.017 4.632 . 0 0 "[ . 1 . 2]" 1
47 1 6 VAL H 1 6 VAL HB . . 3.630 2.559 2.506 2.611 . 0 0 "[ . 1 . 2]" 1
48 1 6 VAL H 1 6 VAL MG2 . . 4.020 2.173 1.958 2.311 . 0 0 "[ . 1 . 2]" 1
49 1 6 VAL H 1 7 VAL H . . 3.710 2.656 2.415 2.924 . 0 0 "[ . 1 . 2]" 1
50 1 6 VAL H 1 8 GLN H . . 4.130 3.968 3.714 4.119 . 0 0 "[ . 1 . 2]" 1
51 1 6 VAL HA 1 9 ASN H . . 5.200 3.826 3.689 4.152 . 0 0 "[ . 1 . 2]" 1
52 1 6 VAL HA 1 10 GLY H . . 5.500 5.354 5.067 5.504 0.004 19 0 "[ . 1 . 2]" 1
53 1 6 VAL HB 1 7 VAL H . . 3.440 2.559 2.177 2.991 . 0 0 "[ . 1 . 2]" 1
54 1 6 VAL MG1 1 9 ASN H . . 5.500 4.514 4.264 4.880 . 0 0 "[ . 1 . 2]" 1
55 1 7 VAL H 1 7 VAL HB . . 3.420 2.608 2.509 2.666 . 0 0 "[ . 1 . 2]" 1
56 1 7 VAL H 1 7 VAL MG2 . . 4.010 2.165 1.959 2.321 . 0 0 "[ . 1 . 2]" 1
57 1 7 VAL H 1 8 GLN H . . 3.830 2.596 2.410 2.771 . 0 0 "[ . 1 . 2]" 1
58 1 7 VAL HA 1 9 ASN H . . 4.720 3.905 3.660 4.431 . 0 0 "[ . 1 . 2]" 1
59 1 7 VAL HA 1 10 GLY H . . 4.120 3.121 2.974 3.274 . 0 0 "[ . 1 . 2]" 1
60 1 7 VAL HB 1 8 GLN H . . 4.190 2.847 2.706 3.143 . 0 0 "[ . 1 . 2]" 1
61 1 7 VAL MG1 1 10 GLY H . . 5.500 3.731 3.588 3.808 . 0 0 "[ . 1 . 2]" 1
62 1 7 VAL MG1 1 11 GLN H . . 5.500 3.390 3.181 3.548 . 0 0 "[ . 1 . 2]" 1
63 1 7 VAL MG1 1 11 GLN HE21 . . 5.500 2.374 1.902 3.881 . 0 0 "[ . 1 . 2]" 1
64 1 7 VAL MG1 1 11 GLN HE22 . . 5.500 3.099 2.602 3.939 . 0 0 "[ . 1 . 2]" 1
65 1 8 GLN H 1 8 GLN HB2 . . 3.360 2.459 2.200 2.616 . 0 0 "[ . 1 . 2]" 1
66 1 8 GLN H 1 8 GLN HB3 . . 3.240 2.597 2.433 2.912 . 0 0 "[ . 1 . 2]" 1
67 1 8 GLN H 1 8 GLN HG2 . . 4.650 4.510 4.321 4.610 . 0 0 "[ . 1 . 2]" 1
68 1 8 GLN H 1 8 GLN QG . . 4.080 3.998 3.797 4.058 . 0 0 "[ . 1 . 2]" 1
69 1 8 GLN H 1 8 GLN HG3 . . 4.650 4.475 4.208 4.614 . 0 0 "[ . 1 . 2]" 1
70 1 8 GLN HA 1 11 GLN HG2 . . 5.500 3.399 2.000 5.478 . 0 0 "[ . 1 . 2]" 1
71 1 8 GLN HA 1 11 GLN QG . . 4.740 2.900 1.972 4.204 . 0 0 "[ . 1 . 2]" 1
72 1 8 GLN HA 1 11 GLN HG3 . . 5.500 3.550 2.996 4.370 . 0 0 "[ . 1 . 2]" 1
73 1 8 GLN HA 1 12 THR H . . 4.330 3.795 3.585 4.336 0.006 19 0 "[ . 1 . 2]" 1
74 1 8 GLN HB2 1 9 ASN H . . 4.550 3.956 3.502 4.135 . 0 0 "[ . 1 . 2]" 1
75 1 8 GLN HB3 1 9 ASN H . . 3.400 2.806 2.223 2.977 . 0 0 "[ . 1 . 2]" 1
76 1 8 GLN HB3 1 10 GLY H . . 5.090 4.950 4.458 5.074 . 0 0 "[ . 1 . 2]" 1
77 1 8 GLN QE 1 12 THR MG . . 5.340 4.008 2.917 4.568 . 0 0 "[ . 1 . 2]" 1
78 1 8 GLN QG 1 9 ASN H . . 4.210 4.003 3.749 4.209 . 0 0 "[ . 1 . 2]" 1
79 1 8 GLN QG 1 10 GLY H . . 5.340 5.301 5.050 5.340 . 0 0 "[ . 1 . 2]" 1
80 1 9 ASN H 1 9 ASN HB2 . . 3.870 2.392 2.083 2.851 . 0 0 "[ . 1 . 2]" 1
81 1 9 ASN H 1 9 ASN QB . . 3.140 2.285 2.057 2.645 . 0 0 "[ . 1 . 2]" 1
82 1 9 ASN H 1 9 ASN HB3 . . 3.870 3.272 2.281 3.622 . 0 0 "[ . 1 . 2]" 1
83 1 9 ASN H 1 9 ASN HD21 . . 5.500 3.948 2.263 4.968 . 0 0 "[ . 1 . 2]" 1
84 1 9 ASN H 1 9 ASN HD22 . . 5.500 4.799 3.364 5.501 0.001 13 0 "[ . 1 . 2]" 1
85 1 9 ASN H 1 10 GLY H . . 3.740 2.454 2.300 2.633 . 0 0 "[ . 1 . 2]" 1
86 1 9 ASN H 1 10 GLY QA . . 5.170 4.380 4.252 4.538 . 0 0 "[ . 1 . 2]" 1
87 1 9 ASN HA 1 11 GLN H . . 5.500 4.322 4.143 4.440 . 0 0 "[ . 1 . 2]" 1
88 1 9 ASN HA 1 12 THR H . . 3.810 3.717 3.297 3.807 . 0 0 "[ . 1 . 2]" 1
89 1 9 ASN HA 1 13 ILE H . . 5.150 4.889 3.909 5.146 . 0 0 "[ . 1 . 2]" 1
90 1 9 ASN QB 1 10 GLY H . . 3.730 2.928 2.881 3.068 . 0 0 "[ . 1 . 2]" 1
91 1 9 ASN HB2 1 10 GLY H . . 4.510 3.338 2.962 4.226 . 0 0 "[ . 1 . 2]" 1
92 1 9 ASN HB3 1 10 GLY H . . 4.510 3.557 2.989 4.208 . 0 0 "[ . 1 . 2]" 1
93 1 10 GLY H 1 11 GLN QB . . 5.340 4.479 4.214 5.166 . 0 0 "[ . 1 . 2]" 1
94 1 10 GLY QA 1 12 THR H . . 4.780 4.103 3.947 4.242 . 0 0 "[ . 1 . 2]" 1
95 1 10 GLY QA 1 13 ILE H . . 4.730 3.894 3.771 4.221 . 0 0 "[ . 1 . 2]" 1
96 1 11 GLN H 1 11 GLN QB . . 3.180 2.500 2.237 2.741 . 0 0 "[ . 1 . 2]" 1
97 1 11 GLN H 1 11 GLN HG2 . . 4.320 2.533 1.950 3.984 . 0 0 "[ . 1 . 2]" 1
98 1 11 GLN H 1 11 GLN QG . . 3.510 2.278 1.936 2.852 . 0 0 "[ . 1 . 2]" 1
99 1 11 GLN H 1 11 GLN HG3 . . 4.320 3.290 2.392 3.891 . 0 0 "[ . 1 . 2]" 1
100 1 11 GLN H 1 12 THR H . . 3.310 2.328 2.298 2.367 . 0 0 "[ . 1 . 2]" 1
101 1 11 GLN H 1 12 THR HA . . 5.000 4.950 4.892 4.987 . 0 0 "[ . 1 . 2]" 1
102 1 11 GLN H 1 12 THR HB . . 5.500 4.631 4.504 4.852 . 0 0 "[ . 1 . 2]" 1
103 1 11 GLN H 1 13 ILE H . . 4.370 4.029 3.927 4.371 0.001 19 0 "[ . 1 . 2]" 1
104 1 11 GLN HA 1 14 PHE H . . 3.730 2.965 2.880 3.176 . 0 0 "[ . 1 . 2]" 1
105 1 11 GLN HA 1 14 PHE HB2 . . 5.010 3.058 2.626 3.928 . 0 0 "[ . 1 . 2]" 1
106 1 11 GLN HA 1 14 PHE QB . . 4.230 2.319 2.014 2.998 . 0 0 "[ . 1 . 2]" 1
107 1 11 GLN HA 1 14 PHE HB3 . . 5.010 2.428 2.063 3.110 . 0 0 "[ . 1 . 2]" 1
108 1 11 GLN QB 1 12 THR H . . 3.920 3.069 2.587 3.559 . 0 0 "[ . 1 . 2]" 1
109 1 11 GLN QB 1 14 PHE H . . 4.840 4.433 4.335 4.660 . 0 0 "[ . 1 . 2]" 1
110 1 11 GLN QB 1 15 SER H . . 3.800 3.792 3.746 3.810 0.010 19 0 "[ . 1 . 2]" 1
111 1 11 GLN HB2 1 12 THR H . . 4.730 3.278 2.641 3.990 . 0 0 "[ . 1 . 2]" 1
112 1 11 GLN HB3 1 12 THR H . . 4.730 3.857 3.640 4.126 . 0 0 "[ . 1 . 2]" 1
113 1 11 GLN QG 1 12 THR H . . 4.770 3.250 2.096 4.374 . 0 0 "[ . 1 . 2]" 1
114 1 12 THR H 1 12 THR HB . . 3.460 2.516 2.443 2.675 . 0 0 "[ . 1 . 2]" 1
115 1 12 THR H 1 12 THR MG . . 4.670 2.266 1.929 3.768 . 0 0 "[ . 1 . 2]" 1
116 1 12 THR H 1 13 ILE H . . 3.640 2.752 2.669 2.876 . 0 0 "[ . 1 . 2]" 1
117 1 12 THR H 1 13 ILE HB . . 5.390 5.134 5.033 5.251 . 0 0 "[ . 1 . 2]" 1
118 1 12 THR H 1 13 ILE QG . . 5.340 4.196 4.010 4.339 . 0 0 "[ . 1 . 2]" 1
119 1 12 THR HA 1 14 PHE H . . 4.930 4.422 4.024 4.805 . 0 0 "[ . 1 . 2]" 1
120 1 12 THR HB 1 13 ILE H . . 4.230 3.962 2.493 4.166 . 0 0 "[ . 1 . 2]" 1
121 1 12 THR MG 1 13 ILE H . . 5.020 2.183 1.956 3.298 . 0 0 "[ . 1 . 2]" 1
122 1 12 THR MG 1 13 ILE HA . . 5.500 3.492 3.304 3.681 . 0 0 "[ . 1 . 2]" 1
123 1 12 THR MG 1 14 PHE H . . 5.310 4.131 3.875 4.695 . 0 0 "[ . 1 . 2]" 1
124 1 13 ILE H 1 13 ILE HB . . 3.420 2.563 2.510 2.622 . 0 0 "[ . 1 . 2]" 1
125 1 13 ILE H 1 13 ILE MD . . 5.320 3.445 3.202 3.686 . 0 0 "[ . 1 . 2]" 1
126 1 13 ILE H 1 13 ILE HG12 . . 4.070 2.821 2.235 3.690 . 0 0 "[ . 1 . 2]" 1
127 1 13 ILE H 1 13 ILE QG . . 3.380 2.279 2.028 2.428 . 0 0 "[ . 1 . 2]" 1
128 1 13 ILE H 1 13 ILE HG13 . . 4.070 3.167 2.045 3.862 . 0 0 "[ . 1 . 2]" 1
129 1 13 ILE H 1 14 PHE H . . 2.950 2.281 2.217 2.597 . 0 0 "[ . 1 . 2]" 1
130 1 13 ILE HA 1 13 ILE QG . . 3.700 2.776 2.438 3.022 . 0 0 "[ . 1 . 2]" 1
131 1 13 ILE HA 1 15 SER H . . 5.500 4.961 4.838 5.055 . 0 0 "[ . 1 . 2]" 1
132 1 13 ILE HA 1 16 ALA H . . 3.890 3.766 3.597 3.895 0.005 19 0 "[ . 1 . 2]" 1
133 1 13 ILE HA 1 16 ALA MB . . 4.270 2.633 2.487 2.878 . 0 0 "[ . 1 . 2]" 1
134 1 13 ILE HB 1 14 PHE H . . 3.370 2.875 2.588 3.143 . 0 0 "[ . 1 . 2]" 1
135 1 13 ILE HG12 1 14 PHE H . . 5.500 4.532 4.042 5.089 . 0 0 "[ . 1 . 2]" 1
136 1 13 ILE HG13 1 14 PHE H . . 5.500 4.736 4.063 5.222 . 0 0 "[ . 1 . 2]" 1
137 1 13 ILE MG 1 14 PHE H . . 5.200 3.732 3.470 3.938 . 0 0 "[ . 1 . 2]" 1
138 1 13 ILE MG 1 14 PHE HA . . 5.500 3.703 3.462 3.934 . 0 0 "[ . 1 . 2]" 1
139 1 14 PHE H 1 14 PHE HB2 . . 3.520 2.554 2.339 2.735 . 0 0 "[ . 1 . 2]" 1
140 1 14 PHE H 1 14 PHE QB . . 3.020 2.257 2.218 2.296 . 0 0 "[ . 1 . 2]" 1
141 1 14 PHE H 1 14 PHE HB3 . . 3.520 2.561 2.397 2.786 . 0 0 "[ . 1 . 2]" 1
142 1 14 PHE H 1 14 PHE HD1 . . 5.500 4.734 4.492 4.979 . 0 0 "[ . 1 . 2]" 1
143 1 14 PHE H 1 14 PHE HD2 . . 5.500 4.665 4.372 4.891 . 0 0 "[ . 1 . 2]" 1
144 1 14 PHE H 1 15 SER QB . . 5.260 4.515 4.328 5.055 . 0 0 "[ . 1 . 2]" 1
145 1 14 PHE H 1 16 ALA MB . . 5.500 4.453 4.186 4.785 . 0 0 "[ . 1 . 2]" 1
146 1 14 PHE HA 1 14 PHE HD2 . . 4.700 3.398 2.599 4.630 . 0 0 "[ . 1 . 2]" 1
147 1 14 PHE HA 1 17 GLY H . . 5.020 3.586 3.330 3.747 . 0 0 "[ . 1 . 2]" 1
148 1 14 PHE HB2 1 15 SER H . . 3.820 3.639 3.438 3.776 . 0 0 "[ . 1 . 2]" 1
149 1 14 PHE HB3 1 15 SER H . . 3.820 2.251 2.201 2.362 . 0 0 "[ . 1 . 2]" 1
150 1 14 PHE HD1 1 15 SER H . . 5.300 3.563 2.701 5.198 . 0 0 "[ . 1 . 2]" 1
151 1 14 PHE HD1 1 18 GLN QE . . 4.410 3.945 2.988 4.406 . 0 0 "[ . 1 . 2]" 1
152 1 14 PHE HE1 1 18 GLN QE . . 4.520 3.502 2.761 4.493 . 0 0 "[ . 1 . 2]" 1
153 1 14 PHE HZ 1 18 GLN QE . . 5.340 4.692 2.779 5.333 . 0 0 "[ . 1 . 2]" 1
154 1 15 SER H 1 15 SER QB . . 3.010 2.349 2.150 2.770 . 0 0 "[ . 1 . 2]" 1
155 1 15 SER H 1 16 ALA MB . . 5.500 4.370 4.269 4.486 . 0 0 "[ . 1 . 2]" 1
156 1 15 SER HA 1 17 GLY H . . 4.950 3.938 3.704 4.388 . 0 0 "[ . 1 . 2]" 1
157 1 15 SER HA 1 18 GLN H . . 3.890 3.842 3.674 3.896 0.006 5 0 "[ . 1 . 2]" 1
158 1 15 SER QB 1 16 ALA H . . 3.160 2.799 2.499 3.164 0.004 19 0 "[ . 1 . 2]" 1
159 1 15 SER QB 1 16 ALA MB . . 5.100 4.010 3.770 4.347 . 0 0 "[ . 1 . 2]" 1
160 1 15 SER QB 1 17 GLY H . . 5.010 4.638 4.403 4.908 . 0 0 "[ . 1 . 2]" 1
161 1 16 ALA H 1 16 ALA MB . . 3.460 2.206 2.119 2.269 . 0 0 "[ . 1 . 2]" 1
162 1 16 ALA H 1 18 GLN H . . 5.500 4.304 4.124 4.456 . 0 0 "[ . 1 . 2]" 1
163 1 16 ALA H 1 19 LYS H . . 5.500 5.118 4.737 5.473 . 0 0 "[ . 1 . 2]" 1
164 1 16 ALA HA 1 19 LYS H . . 3.600 3.150 2.949 3.337 . 0 0 "[ . 1 . 2]" 1
165 1 16 ALA HA 1 19 LYS QB . . 3.550 2.812 2.011 3.556 0.006 5 0 "[ . 1 . 2]" 1
166 1 16 ALA HA 1 19 LYS QD . . 5.340 3.743 2.109 5.254 . 0 0 "[ . 1 . 2]" 1
167 1 16 ALA HA 1 19 LYS QG . . 4.390 3.032 1.987 4.222 . 0 0 "[ . 1 . 2]" 1
168 1 16 ALA HA 1 20 LEU H . . 3.930 3.775 3.201 3.931 0.001 11 0 "[ . 1 . 2]" 1
169 1 16 ALA MB 1 17 GLY H . . 3.570 2.842 2.637 2.920 . 0 0 "[ . 1 . 2]" 1
170 1 16 ALA MB 1 20 LEU H . . 4.300 4.004 3.837 4.050 . 0 0 "[ . 1 . 2]" 1
171 1 17 GLY H 1 18 GLN H . . 3.580 2.737 2.685 2.798 . 0 0 "[ . 1 . 2]" 1
172 1 18 GLN H 1 18 GLN QB . . 2.990 2.509 2.378 2.776 . 0 0 "[ . 1 . 2]" 1
173 1 18 GLN H 1 18 GLN HG2 . . 4.030 3.022 1.947 3.857 . 0 0 "[ . 1 . 2]" 1
174 1 18 GLN H 1 18 GLN QG . . 3.470 2.377 1.914 2.830 . 0 0 "[ . 1 . 2]" 1
175 1 18 GLN H 1 18 GLN HG3 . . 4.030 3.012 2.293 3.907 . 0 0 "[ . 1 . 2]" 1
176 1 18 GLN HA 1 18 GLN HG2 . . 3.780 3.022 2.551 3.733 . 0 0 "[ . 1 . 2]" 1
177 1 18 GLN HA 1 18 GLN HG3 . . 3.780 3.339 2.577 3.780 . 0 0 "[ . 1 . 2]" 1
178 1 18 GLN HA 1 21 GLY H . . 4.080 3.703 3.517 3.925 . 0 0 "[ . 1 . 2]" 1
179 1 18 GLN QB 1 19 LYS H . . 3.400 2.550 2.220 3.410 0.010 20 0 "[ . 1 . 2]" 1
180 1 18 GLN QG 1 19 LYS H . . 4.170 3.869 2.087 4.171 0.001 6 0 "[ . 1 . 2]" 1
181 1 19 LYS H 1 19 LYS QB . . 2.860 2.398 2.180 2.593 . 0 0 "[ . 1 . 2]" 1
182 1 19 LYS H 1 19 LYS HD2 . . 5.500 4.373 2.087 4.981 . 0 0 "[ . 1 . 2]" 1
183 1 19 LYS H 1 19 LYS HD3 . . 5.500 4.244 2.710 5.023 . 0 0 "[ . 1 . 2]" 1
184 1 19 LYS H 1 19 LYS QG . . 3.300 2.356 1.934 3.238 . 0 0 "[ . 1 . 2]" 1
185 1 19 LYS HA 1 22 ASN H . . 4.190 3.612 2.743 4.019 . 0 0 "[ . 1 . 2]" 1
186 1 19 LYS HA 1 22 ASN HB2 . . 5.500 3.389 2.355 5.181 . 0 0 "[ . 1 . 2]" 1
187 1 19 LYS HA 1 22 ASN QB . . 4.810 3.029 1.921 3.960 . 0 0 "[ . 1 . 2]" 1
188 1 19 LYS HA 1 22 ASN HB3 . . 5.500 3.611 1.999 5.047 . 0 0 "[ . 1 . 2]" 1
189 1 19 LYS QB 1 20 LEU H . . 3.620 2.773 2.250 3.543 . 0 0 "[ . 1 . 2]" 1
190 1 19 LYS HB2 1 20 LEU H . . 4.340 2.931 2.301 4.050 . 0 0 "[ . 1 . 2]" 1
191 1 19 LYS HB2 1 21 GLY H . . 5.500 4.853 4.566 5.310 . 0 0 "[ . 1 . 2]" 1
192 1 19 LYS HB3 1 20 LEU H . . 4.340 3.624 2.811 3.982 . 0 0 "[ . 1 . 2]" 1
193 1 19 LYS HB3 1 21 GLY H . . 5.500 5.177 5.005 5.537 0.037 14 0 "[ . 1 . 2]" 1
194 1 19 LYS QG 1 20 LEU H . . 5.040 3.721 2.274 4.297 . 0 0 "[ . 1 . 2]" 1
195 1 20 LEU H 1 20 LEU HB2 . . 3.590 2.332 2.066 3.566 . 0 0 "[ . 1 . 2]" 1
196 1 20 LEU H 1 20 LEU QB . . 3.070 2.255 2.049 2.656 . 0 0 "[ . 1 . 2]" 1
197 1 20 LEU H 1 20 LEU HB3 . . 3.590 3.385 2.741 3.592 0.002 1 0 "[ . 1 . 2]" 1
198 1 20 LEU H 1 20 LEU MD2 . . 3.900 3.015 2.122 3.647 . 0 0 "[ . 1 . 2]" 1
199 1 20 LEU HA 1 20 LEU MD2 . . 4.360 2.320 1.954 3.830 . 0 0 "[ . 1 . 2]" 1
200 1 20 LEU HA 1 20 LEU HG . . 4.140 3.450 2.952 3.701 . 0 0 "[ . 1 . 2]" 1
201 1 20 LEU QB 1 21 GLY H . . 3.570 3.220 2.508 3.509 . 0 0 "[ . 1 . 2]" 1
202 1 21 GLY H 1 22 ASN H . . 3.160 2.212 1.897 2.897 . 0 0 "[ . 1 . 2]" 1
203 1 21 GLY H 1 22 ASN HB2 . . 5.500 4.334 3.660 5.445 . 0 0 "[ . 1 . 2]" 1
204 1 21 GLY H 1 22 ASN HB3 . . 5.500 4.489 3.815 5.349 . 0 0 "[ . 1 . 2]" 1
205 1 21 GLY H 1 24 VAL HB . . 5.500 5.247 5.103 5.506 0.006 11 0 "[ . 1 . 2]" 1
206 1 21 GLY H 1 24 VAL MG2 . . 5.500 3.751 3.596 3.806 . 0 0 "[ . 1 . 2]" 1
207 1 21 GLY QA 1 23 MET H . . 4.840 4.212 3.662 4.453 . 0 0 "[ . 1 . 2]" 1
208 1 21 GLY QA 1 23 MET QG . . 4.700 4.349 4.065 4.733 0.033 11 0 "[ . 1 . 2]" 1
209 1 21 GLY QA 1 24 VAL H . . 3.740 3.208 2.997 3.373 . 0 0 "[ . 1 . 2]" 1
210 1 21 GLY QA 1 24 VAL MG2 . . 4.730 1.956 1.943 1.967 . 0 0 "[ . 1 . 2]" 1
211 1 21 GLY HA2 1 23 MET H . . 5.500 4.451 3.945 4.704 . 0 0 "[ . 1 . 2]" 1
212 1 21 GLY HA3 1 23 MET H . . 5.500 5.209 4.342 5.504 0.004 4 0 "[ . 1 . 2]" 1
213 1 22 ASN H 1 22 ASN HB2 . . 3.750 2.648 2.292 3.580 . 0 0 "[ . 1 . 2]" 1
214 1 22 ASN H 1 22 ASN QB . . 3.210 2.249 2.193 2.331 . 0 0 "[ . 1 . 2]" 1
215 1 22 ASN H 1 22 ASN HB3 . . 3.750 2.540 2.282 2.798 . 0 0 "[ . 1 . 2]" 1
216 1 22 ASN H 1 22 ASN QD . . 5.340 4.425 4.027 4.690 . 0 0 "[ . 1 . 2]" 1
217 1 22 ASN H 1 23 MET H . . 3.240 2.617 2.488 2.730 . 0 0 "[ . 1 . 2]" 1
218 1 22 ASN H 1 23 MET QB . . 5.340 4.875 4.576 5.055 . 0 0 "[ . 1 . 2]" 1
219 1 22 ASN H 1 24 VAL HB . . 5.500 4.950 4.746 5.532 0.032 11 0 "[ . 1 . 2]" 1
220 1 22 ASN HA 1 25 GLY H . . 4.090 4.080 3.901 4.129 0.039 14 0 "[ . 1 . 2]" 1
221 1 22 ASN QB 1 23 MET H . . 4.040 2.448 2.185 3.481 . 0 0 "[ . 1 . 2]" 1
222 1 22 ASN HB2 1 23 MET H . . 4.620 3.749 3.495 4.057 . 0 0 "[ . 1 . 2]" 1
223 1 22 ASN HB3 1 23 MET H . . 4.620 2.493 2.206 3.790 . 0 0 "[ . 1 . 2]" 1
224 1 23 MET H 1 23 MET QB . . 3.020 2.543 2.411 2.664 . 0 0 "[ . 1 . 2]" 1
225 1 23 MET H 1 23 MET HG2 . . 4.380 2.512 1.951 3.327 . 0 0 "[ . 1 . 2]" 1
226 1 23 MET H 1 23 MET HG3 . . 4.380 3.054 1.952 3.887 . 0 0 "[ . 1 . 2]" 1
227 1 23 MET H 1 24 VAL H . . 3.630 2.448 2.342 2.536 . 0 0 "[ . 1 . 2]" 1
228 1 23 MET H 1 24 VAL MG2 . . 5.500 3.579 3.533 3.588 . 0 0 "[ . 1 . 2]" 1
229 1 23 MET HA 1 25 GLY H . . 5.500 4.877 4.824 4.925 . 0 0 "[ . 1 . 2]" 1
230 1 23 MET HA 1 26 LYS H . . 3.510 3.497 3.442 3.582 0.072 18 0 "[ . 1 . 2]" 1
231 1 23 MET HA 1 26 LYS QB . . 4.200 3.001 2.006 4.216 0.016 14 0 "[ . 1 . 2]" 1
232 1 23 MET QB 1 26 LYS H . . 5.340 4.862 4.692 4.993 . 0 0 "[ . 1 . 2]" 1
233 1 24 VAL H 1 24 VAL HB . . 3.090 2.698 2.671 2.727 . 0 0 "[ . 1 . 2]" 1
234 1 24 VAL H 1 24 VAL MG2 . . 3.650 2.108 2.065 2.197 . 0 0 "[ . 1 . 2]" 1
235 1 24 VAL H 1 25 GLY H . . 3.790 2.752 2.609 2.833 . 0 0 "[ . 1 . 2]" 1
236 1 24 VAL HA 1 25 GLY H . . 3.540 3.574 3.572 3.576 0.036 16 0 "[ . 1 . 2]" 1
237 1 24 VAL HA 1 26 LYS H . . 4.150 3.943 3.852 4.164 0.014 14 0 "[ . 1 . 2]" 1
238 1 24 VAL HB 1 25 GLY H . . 4.560 2.188 2.165 2.261 . 0 0 "[ . 1 . 2]" 1
239 1 24 VAL HB 1 26 LYS H . . 5.500 4.384 4.356 4.448 . 0 0 "[ . 1 . 2]" 1
240 1 24 VAL MG1 1 25 GLY H . . 5.500 3.402 3.329 3.485 . 0 0 "[ . 1 . 2]" 1
241 1 24 VAL MG2 1 25 GLY H . . 5.010 3.483 3.445 3.517 . 0 0 "[ . 1 . 2]" 1
242 1 24 VAL MG2 1 26 LYS H . . 5.500 4.789 4.775 4.810 . 0 0 "[ . 1 . 2]" 1
243 1 25 GLY H 1 26 LYS H . . 3.360 2.556 2.422 2.657 . 0 0 "[ . 1 . 2]" 1
244 1 26 LYS H 1 26 LYS HB2 . . 3.910 2.769 2.073 3.808 . 0 0 "[ . 1 . 2]" 1
245 1 26 LYS H 1 26 LYS QB . . 3.040 2.536 2.048 2.876 . 0 0 "[ . 1 . 2]" 1
246 1 26 LYS H 1 26 LYS HB3 . . 3.910 3.277 2.403 3.912 0.002 5 0 "[ . 1 . 2]" 1
247 1 26 LYS H 1 26 LYS QD . . 5.340 4.308 2.652 5.157 . 0 0 "[ . 1 . 2]" 1
248 1 26 LYS H 1 26 LYS HG2 . . 5.330 4.261 2.359 5.215 . 0 0 "[ . 1 . 2]" 1
249 1 26 LYS H 1 26 LYS QG . . 4.520 3.630 2.331 4.367 . 0 0 "[ . 1 . 2]" 1
250 1 26 LYS H 1 26 LYS HG3 . . 5.330 4.087 2.446 4.745 . 0 0 "[ . 1 . 2]" 1
251 1 26 LYS HA 1 26 LYS HD2 . . 5.500 3.719 2.091 4.972 . 0 0 "[ . 1 . 2]" 1
252 1 26 LYS HA 1 26 LYS QD . . 4.800 3.285 2.075 4.374 . 0 0 "[ . 1 . 2]" 1
253 1 26 LYS HA 1 26 LYS HD3 . . 5.500 4.024 2.143 5.474 . 0 0 "[ . 1 . 2]" 1
254 1 26 LYS QB 1 27 ILE H . . 4.190 3.404 2.083 4.051 . 0 0 "[ . 1 . 2]" 1
255 1 26 LYS QD 1 27 ILE H . . 5.340 4.294 1.990 5.339 . 0 0 "[ . 1 . 2]" 1
256 1 26 LYS QG 1 27 ILE H . . 4.770 3.513 1.955 4.525 . 0 0 "[ . 1 . 2]" 1
257 1 26 LYS HG2 1 27 ILE H . . 5.500 4.221 2.349 5.501 0.001 3 0 "[ . 1 . 2]" 1
258 1 26 LYS HG3 1 27 ILE H . . 5.500 4.105 1.964 5.502 0.002 16 0 "[ . 1 . 2]" 1
259 1 27 ILE H 1 27 ILE HB . . 3.540 2.822 2.504 3.621 0.081 18 0 "[ . 1 . 2]" 1
260 1 27 ILE H 1 27 ILE HG12 . . 4.300 3.173 1.978 4.169 . 0 0 "[ . 1 . 2]" 1
261 1 27 ILE H 1 27 ILE QG . . 3.430 2.350 1.959 3.118 . 0 0 "[ . 1 . 2]" 1
262 1 27 ILE H 1 27 ILE HG13 . . 4.300 2.767 1.977 4.150 . 0 0 "[ . 1 . 2]" 1
263 1 27 ILE HA 1 28 VAL H . . 3.460 2.450 2.140 3.560 0.100 16 0 "[ . 1 . 2]" 1
264 1 27 ILE HB 1 28 VAL H . . 4.310 3.383 1.943 4.240 . 0 0 "[ . 1 . 2]" 1
265 1 27 ILE QG 1 28 VAL H . . 5.330 4.133 3.669 4.646 . 0 0 "[ . 1 . 2]" 1
266 1 27 ILE MG 1 28 VAL H . . 4.160 2.646 1.973 3.738 . 0 0 "[ . 1 . 2]" 1
267 1 28 VAL H 1 28 VAL HB . . 3.930 3.691 3.601 3.874 . 0 0 "[ . 1 . 2]" 1
268 1 28 VAL H 1 28 VAL MG2 . . 4.100 2.097 1.945 2.381 . 0 0 "[ . 1 . 2]" 1
269 1 28 VAL HB 1 29 PRO HD2 . . 4.300 1.973 1.972 1.974 . 0 0 "[ . 1 . 2]" 1
270 1 28 VAL HB 1 29 PRO QD . . 3.540 1.961 1.960 1.962 . 0 0 "[ . 1 . 2]" 1
271 1 28 VAL HB 1 29 PRO HD3 . . 4.300 3.427 3.427 3.428 . 0 0 "[ . 1 . 2]" 1
272 1 28 VAL MG1 1 29 PRO QD . . 5.350 2.640 2.573 2.713 . 0 0 "[ . 1 . 2]" 1
273 1 29 PRO HA 1 30 LEU H . . 3.540 3.182 2.386 3.539 . 0 0 "[ . 1 . 2]" 1
274 1 29 PRO QD 1 30 LEU H . . 4.960 3.315 2.602 4.959 . 0 0 "[ . 1 . 2]" 1
275 1 29 PRO QG 1 30 LEU H . . 4.270 2.965 2.242 4.193 . 0 0 "[ . 1 . 2]" 1
276 1 30 LEU H 1 30 LEU QB . . 3.600 2.267 2.134 2.560 . 0 0 "[ . 1 . 2]" 1
277 1 30 LEU H 1 30 LEU MD2 . . 5.500 3.837 2.231 4.372 . 0 0 "[ . 1 . 2]" 1
278 1 30 LEU H 1 30 LEU HG . . 4.430 3.638 2.786 4.514 0.084 12 0 "[ . 1 . 2]" 1
279 1 30 LEU H 1 31 PRO QD . . 5.350 4.119 3.112 4.372 . 0 0 "[ . 1 . 2]" 1
280 1 30 LEU QB 1 31 PRO QD . . 5.050 2.333 1.961 3.821 . 0 0 "[ . 1 . 2]" 1
281 1 30 LEU QB 1 32 PHE H . . 5.320 3.332 2.246 5.214 . 0 0 "[ . 1 . 2]" 1
282 1 31 PRO HA 1 33 GLY H . . 5.500 4.450 3.424 5.307 . 0 0 "[ . 1 . 2]" 1
283 1 31 PRO QB 1 33 GLY H . . 5.340 4.721 3.290 5.307 . 0 0 "[ . 1 . 2]" 1
284 1 31 PRO QD 1 32 PHE H . . 4.960 3.485 2.601 4.951 . 0 0 "[ . 1 . 2]" 1
285 1 31 PRO QG 1 32 PHE H . . 4.760 3.344 2.033 4.751 . 0 0 "[ . 1 . 2]" 1
286 1 32 PHE H 1 32 PHE QB . . 3.680 2.536 2.150 3.405 . 0 0 "[ . 1 . 2]" 1
287 1 32 PHE H 1 33 GLY H . . 4.420 2.651 1.914 4.269 . 0 0 "[ . 1 . 2]" 1
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