NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403801 |
1wrg   |
6350 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wrg
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 414
_Distance_constraint_stats_list.Viol_count 183
_Distance_constraint_stats_list.Viol_total 333.559
_Distance_constraint_stats_list.Viol_max 1.107
_Distance_constraint_stats_list.Viol_rms 0.0646
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0081
_Distance_constraint_stats_list.Viol_average_violations_only 0.1823
_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 ALA 0.000 0.000 . 0 "[ . 1]"
1 2 GLU 0.000 0.000 . 0 "[ . 1]"
1 3 VAL 0.019 0.011 4 0 "[ . 1]"
1 4 LYS 0.049 0.049 7 0 "[ . 1]"
1 5 GLN 0.049 0.049 7 0 "[ . 1]"
1 6 GLU 0.019 0.011 4 0 "[ . 1]"
1 7 SER 2.054 0.588 3 3 "[ -+ . *1]"
1 8 LEU 0.184 0.084 2 0 "[ . 1]"
1 9 SER 0.466 0.095 2 0 "[ . 1]"
1 10 GLY 0.072 0.058 7 0 "[ . 1]"
1 11 ILE 0.258 0.098 7 0 "[ . 1]"
1 12 THR 0.014 0.014 9 0 "[ . 1]"
1 13 GLU 0.000 0.000 . 0 "[ . 1]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 GLU 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 0.000 0.000 . 0 "[ . 1]"
1 17 LYS 0.000 0.000 . 0 "[ . 1]"
1 18 GLU 0.026 0.021 8 0 "[ . 1]"
1 19 PHE 0.804 0.149 2 0 "[ . 1]"
1 20 HIS 0.000 0.000 . 0 "[ . 1]"
1 21 LYS 0.000 0.000 . 0 "[ . 1]"
1 22 ILE 6.025 0.552 4 2 "[ +. -1]"
1 23 PHE 0.014 0.007 6 0 "[ . 1]"
1 24 THR 0.868 0.333 9 0 "[ . 1]"
1 25 SER 0.000 0.000 . 0 "[ . 1]"
1 26 SER 12.003 1.107 9 7 "[***** *+1]"
1 27 ILE 0.450 0.333 9 0 "[ . 1]"
1 28 LEU 4.572 0.730 5 4 "[- *+ * 1]"
1 29 VAL 8.998 1.107 9 7 "[****- *+1]"
1 30 PHE 0.000 0.000 . 0 "[ . 1]"
1 31 PHE 4.851 0.730 5 4 "[- *+ * 1]"
1 32 GLY 1.028 0.203 8 0 "[ . 1]"
1 33 VAL 3.220 0.246 6 0 "[ . 1]"
1 34 ALA 0.344 0.085 8 0 "[ . 1]"
1 35 ALA 0.000 0.000 . 0 "[ . 1]"
1 36 PHE 0.000 0.000 . 0 "[ . 1]"
1 37 ALA 0.000 0.000 . 0 "[ . 1]"
1 38 HIS 2.240 0.538 8 4 "[ **.- + 1]"
1 39 LEU 0.201 0.047 8 0 "[ . 1]"
1 40 LEU 2.360 0.740 3 2 "[ + . -]"
1 41 VAL 2.360 0.740 3 2 "[ + . -]"
1 42 TRP 0.592 0.357 5 0 "[ . 1]"
1 43 ILE 0.116 0.044 3 0 "[ . 1]"
1 44 TRP 1.847 0.894 4 1 "[ +. 1]"
1 45 ARG 0.000 0.000 . 0 "[ . 1]"
1 47 TRP 2.708 0.538 8 4 "[ **.- + 1]"
1 48 VAL 0.169 0.088 8 0 "[ . 1]"
1 49 PRO 0.000 0.000 . 0 "[ . 1]"
1 50 GLY 0.000 0.000 . 0 "[ . 1]"
1 51 PRO 0.000 0.000 . 0 "[ . 1]"
1 52 ASN 0.000 0.000 . 0 "[ . 1]"
1 53 GLY 0.000 0.000 . 0 "[ . 1]"
1 54 TYR 0.000 0.000 . 0 "[ . 1]"
1 55 SER 0.000 0.000 . 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 ALA HA 1 2 GLU H 3.000 . 4.500 2.722 2.149 3.568 . 0 0 "[ . 1]" 1
2 1 1 ALA MB 1 2 GLU H 3.000 . 4.500 2.752 1.974 3.671 . 0 0 "[ . 1]" 1
3 1 2 GLU H 1 2 GLU HA 3.000 . 4.500 2.819 2.274 2.944 . 0 0 "[ . 1]" 1
4 1 2 GLU H 1 2 GLU QB 3.000 . 4.500 2.484 2.150 2.967 . 0 0 "[ . 1]" 1
5 1 2 GLU H 1 2 GLU QG 3.000 . 4.500 3.507 1.988 4.258 . 0 0 "[ . 1]" 1
6 1 3 VAL H 1 3 VAL HA 3.000 . 4.500 2.891 2.799 2.950 . 0 0 "[ . 1]" 1
7 1 3 VAL H 1 3 VAL HB 3.000 . 4.500 3.336 2.605 3.922 . 0 0 "[ . 1]" 1
8 1 3 VAL H 1 3 VAL QG 4.000 . 5.500 2.302 1.910 2.850 . 0 0 "[ . 1]" 1
9 1 3 VAL HA 1 4 LYS H 4.000 . 5.500 2.957 2.231 3.563 . 0 0 "[ . 1]" 1
10 1 3 VAL HA 1 6 GLU H 4.000 . 5.500 4.868 3.460 5.511 0.011 4 0 "[ . 1]" 1
11 1 3 VAL HB 1 4 LYS H 4.000 . 5.500 3.248 1.952 4.421 . 0 0 "[ . 1]" 1
12 1 3 VAL QG 1 4 LYS H 4.000 . 5.500 2.620 1.917 3.728 . 0 0 "[ . 1]" 1
13 1 4 LYS H 1 4 LYS HA 3.000 . 4.500 2.518 2.308 2.826 . 0 0 "[ . 1]" 1
14 1 4 LYS H 1 4 LYS QB 3.000 . 4.500 2.893 2.114 3.385 . 0 0 "[ . 1]" 1
15 1 4 LYS H 1 4 LYS QG 4.000 . 5.500 3.639 2.656 4.451 . 0 0 "[ . 1]" 1
16 1 4 LYS H 1 5 GLN H 4.000 . 4.500 3.062 2.243 4.549 0.049 7 0 "[ . 1]" 1
17 1 4 LYS QB 1 5 GLN H 4.000 . 5.500 3.263 2.277 3.922 . 0 0 "[ . 1]" 1
18 1 5 GLN H 1 5 GLN HA 3.000 . 4.500 2.620 2.304 2.828 . 0 0 "[ . 1]" 1
19 1 5 GLN H 1 5 GLN QB 3.000 . 4.500 2.899 2.044 3.434 . 0 0 "[ . 1]" 1
20 1 5 GLN H 1 5 GLN QG 4.000 . 5.500 3.522 2.108 4.399 . 0 0 "[ . 1]" 1
21 1 5 GLN H 1 8 LEU QD 4.000 . 6.000 3.381 1.934 4.445 . 0 0 "[ . 1]" 1
22 1 5 GLN QB 1 9 SER H 4.000 . 6.500 5.556 4.906 5.897 . 0 0 "[ . 1]" 1
23 1 6 GLU H 1 6 GLU HA 3.000 . 4.500 2.673 2.275 2.941 . 0 0 "[ . 1]" 1
24 1 6 GLU H 1 6 GLU QB 3.000 . 4.500 2.723 2.086 3.479 . 0 0 "[ . 1]" 1
25 1 6 GLU H 1 6 GLU HG2 4.000 . 5.500 3.651 2.436 4.706 . 0 0 "[ . 1]" 1
26 1 6 GLU H 1 6 GLU HG3 4.000 . 5.500 3.847 2.628 4.828 . 0 0 "[ . 1]" 1
27 1 6 GLU H 1 7 SER H 3.000 . 4.500 3.021 1.989 4.377 . 0 0 "[ . 1]" 1
28 1 6 GLU QB 1 7 SER H 3.000 . 4.500 2.763 1.991 3.866 . 0 0 "[ . 1]" 1
29 1 7 SER H 1 7 SER HB2 2.000 . 3.500 3.253 2.210 4.088 0.588 3 3 "[ -+ . *1]" 1
30 1 7 SER H 1 7 SER HB3 3.000 . 4.500 3.175 2.637 3.629 . 0 0 "[ . 1]" 1
31 1 7 SER H 1 7 SER HG 3.000 . 4.500 3.918 2.167 4.557 0.057 9 0 "[ . 1]" 1
32 1 7 SER H 1 8 LEU QB 4.000 . 6.000 4.651 3.541 5.406 . 0 0 "[ . 1]" 1
33 1 7 SER H 1 8 LEU QD 4.000 . 6.000 3.195 1.927 4.180 . 0 0 "[ . 1]" 1
34 1 7 SER H 1 8 LEU HG 4.000 . 6.000 4.250 2.938 5.658 . 0 0 "[ . 1]" 1
35 1 7 SER HA 1 8 LEU H 4.000 . 5.500 2.972 2.214 3.529 . 0 0 "[ . 1]" 1
36 1 7 SER HA 1 11 ILE H 4.000 . 6.500 6.066 4.976 6.572 0.072 10 0 "[ . 1]" 1
37 1 7 SER HB3 1 8 LEU H 3.000 . 4.500 3.659 2.368 4.584 0.084 2 0 "[ . 1]" 1
38 1 8 LEU H 1 8 LEU HA 3.000 . 4.500 2.613 2.267 2.855 . 0 0 "[ . 1]" 1
39 1 8 LEU H 1 8 LEU QB 2.000 . 3.500 2.993 2.355 3.455 . 0 0 "[ . 1]" 1
40 1 8 LEU H 1 8 LEU QD 3.000 . 4.500 2.586 1.846 3.507 . 0 0 "[ . 1]" 1
41 1 8 LEU H 1 8 LEU HG 3.000 . 4.500 2.818 1.942 4.005 . 0 0 "[ . 1]" 1
42 1 8 LEU HA 1 11 ILE H 4.000 . 5.500 3.074 2.891 3.332 . 0 0 "[ . 1]" 1
43 1 8 LEU QB 1 9 SER H 3.000 . 4.500 3.002 1.726 3.840 0.074 10 0 "[ . 1]" 1
44 1 8 LEU QB 1 10 GLY H 4.000 . 6.500 4.558 3.880 5.023 . 0 0 "[ . 1]" 1
45 1 8 LEU QB 1 11 ILE H 3.000 . 4.500 4.113 3.942 4.311 . 0 0 "[ . 1]" 1
46 1 8 LEU QB 1 12 THR H 4.000 . 5.500 3.927 2.887 4.851 . 0 0 "[ . 1]" 1
47 1 8 LEU QD 1 9 SER H 4.000 . 5.500 3.367 2.053 4.166 . 0 0 "[ . 1]" 1
48 1 8 LEU HG 1 9 SER H 4.000 . 5.500 3.777 2.272 4.901 . 0 0 "[ . 1]" 1
49 1 9 SER H 1 9 SER HB2 2.000 . 3.500 3.153 2.193 3.595 0.095 2 0 "[ . 1]" 1
50 1 9 SER H 1 9 SER HB3 3.000 . 4.500 2.925 2.472 3.500 . 0 0 "[ . 1]" 1
51 1 9 SER H 1 9 SER HG 3.000 . 4.500 3.462 2.052 4.481 . 0 0 "[ . 1]" 1
52 1 9 SER HA 1 10 GLY H 4.000 . 5.500 3.474 3.445 3.533 . 0 0 "[ . 1]" 1
53 1 9 SER HB2 1 10 GLY H 3.000 . 4.500 3.608 2.984 4.036 . 0 0 "[ . 1]" 1
54 1 9 SER HG 1 10 GLY H 4.000 . 5.500 3.949 2.577 5.261 . 0 0 "[ . 1]" 1
55 1 10 GLY H 1 11 ILE HB 4.000 . 6.000 5.041 4.710 6.058 0.058 7 0 "[ . 1]" 1
56 1 10 GLY H 1 12 THR H 4.000 . 4.500 4.272 3.816 4.514 0.014 9 0 "[ . 1]" 1
57 1 11 ILE H 1 11 ILE HB 2.000 . 3.500 2.750 2.460 3.598 0.098 7 0 "[ . 1]" 1
58 1 11 ILE H 1 11 ILE MD 4.000 . 5.500 3.372 1.879 3.647 . 0 0 "[ . 1]" 1
59 1 11 ILE H 1 11 ILE QG 3.000 . 4.500 2.358 1.928 4.106 . 0 0 "[ . 1]" 1
60 1 11 ILE H 1 11 ILE MG 4.000 . 5.500 3.461 1.823 3.796 . 0 0 "[ . 1]" 1
61 1 11 ILE H 1 12 THR H 3.000 . 4.000 2.507 2.322 2.690 . 0 0 "[ . 1]" 1
62 1 11 ILE HB 1 12 THR H 3.000 . 4.500 2.645 2.143 4.100 . 0 0 "[ . 1]" 1
63 1 11 ILE MG 1 12 THR H 4.000 . 5.500 3.331 2.071 4.017 . 0 0 "[ . 1]" 1
64 1 11 ILE MG 1 14 GLY H 4.000 . 6.500 4.837 4.707 5.179 . 0 0 "[ . 1]" 1
65 1 11 ILE MG 1 15 GLU H 4.000 . 5.500 4.214 3.667 5.197 . 0 0 "[ . 1]" 1
66 1 12 THR H 1 12 THR HA 3.000 . 4.500 2.821 2.815 2.833 . 0 0 "[ . 1]" 1
67 1 12 THR H 1 12 THR HB 3.000 . 4.500 3.050 2.518 3.588 . 0 0 "[ . 1]" 1
68 1 12 THR H 1 12 THR HG1 3.000 . 4.500 2.769 1.982 3.226 . 0 0 "[ . 1]" 1
69 1 12 THR H 1 12 THR MG 3.000 . 4.500 3.274 2.352 3.751 . 0 0 "[ . 1]" 1
70 1 12 THR H 1 13 GLU H 3.000 . 4.500 2.739 2.701 2.781 . 0 0 "[ . 1]" 1
71 1 12 THR H 1 14 GLY H 4.000 . 5.500 3.778 3.685 3.872 . 0 0 "[ . 1]" 1
72 1 12 THR HA 1 13 GLU H 3.000 . 4.500 3.562 3.553 3.570 . 0 0 "[ . 1]" 1
73 1 12 THR HA 1 16 ALA H 4.000 . 5.500 3.897 3.693 4.097 . 0 0 "[ . 1]" 1
74 1 12 THR HB 1 13 GLU H 3.000 . 4.500 2.695 2.220 3.403 . 0 0 "[ . 1]" 1
75 1 12 THR MG 1 13 GLU H 4.000 . 5.500 3.731 3.300 4.078 . 0 0 "[ . 1]" 1
76 1 12 THR MG 1 16 ALA H 4.000 . 6.500 4.873 4.268 5.413 . 0 0 "[ . 1]" 1
77 1 13 GLU H 1 13 GLU HA 3.000 . 4.500 2.845 2.818 2.859 . 0 0 "[ . 1]" 1
78 1 13 GLU H 1 13 GLU QB 3.000 . 4.500 2.265 2.147 2.527 . 0 0 "[ . 1]" 1
79 1 13 GLU H 1 13 GLU QG 3.000 . 4.500 3.583 2.035 4.053 . 0 0 "[ . 1]" 1
80 1 13 GLU H 1 16 ALA MB 4.000 . 5.500 4.310 4.221 4.457 . 0 0 "[ . 1]" 1
81 1 13 GLU HA 1 14 GLY H 4.000 . 5.500 3.484 3.455 3.499 . 0 0 "[ . 1]" 1
82 1 13 GLU QB 1 14 GLY H 3.000 . 4.500 2.906 2.770 3.562 . 0 0 "[ . 1]" 1
83 1 13 GLU QG 1 14 GLY H 4.000 . 5.500 4.005 2.068 4.447 . 0 0 "[ . 1]" 1
84 1 13 GLU QG 1 17 LYS H 4.000 . 6.500 4.441 3.896 5.839 . 0 0 "[ . 1]" 1
85 1 14 GLY H 1 15 GLU H 3.000 . 3.500 2.831 2.696 2.955 . 0 0 "[ . 1]" 1
86 1 14 GLY H 1 16 ALA MB 4.000 . 5.500 4.407 4.366 4.467 . 0 0 "[ . 1]" 1
87 1 14 GLY QA 1 15 GLU H 3.000 . 4.500 2.520 2.482 2.599 . 0 0 "[ . 1]" 1
88 1 14 GLY QA 1 17 LYS H 4.000 . 5.500 3.562 3.484 3.579 . 0 0 "[ . 1]" 1
89 1 14 GLY QA 1 18 GLU H 4.000 . 5.500 4.075 3.859 4.216 . 0 0 "[ . 1]" 1
90 1 15 GLU H 1 15 GLU QB 2.000 . 3.500 2.458 2.251 2.591 . 0 0 "[ . 1]" 1
91 1 15 GLU H 1 15 GLU QG 3.000 . 4.500 2.473 1.973 3.980 . 0 0 "[ . 1]" 1
92 1 15 GLU H 1 16 ALA H 2.000 . 3.500 2.642 2.590 2.658 . 0 0 "[ . 1]" 1
93 1 15 GLU H 1 16 ALA MB 4.000 . 5.500 4.288 4.246 4.304 . 0 0 "[ . 1]" 1
94 1 15 GLU H 1 17 LYS QB 4.000 . 5.500 4.910 4.883 5.009 . 0 0 "[ . 1]" 1
95 1 15 GLU H 1 19 PHE H 4.000 . 6.500 6.043 5.642 6.281 . 0 0 "[ . 1]" 1
96 1 15 GLU HA 1 16 ALA H 3.000 . 4.500 3.531 3.511 3.536 . 0 0 "[ . 1]" 1
97 1 15 GLU HA 1 18 GLU H 3.000 . 4.500 3.441 3.249 3.830 . 0 0 "[ . 1]" 1
98 1 15 GLU HA 1 19 PHE H 3.000 . 4.500 3.887 3.380 4.158 . 0 0 "[ . 1]" 1
99 1 15 GLU QB 1 16 ALA H 3.000 . 4.500 2.858 2.500 3.438 . 0 0 "[ . 1]" 1
100 1 15 GLU QG 1 16 ALA H 3.000 . 4.500 3.079 1.937 4.037 . 0 0 "[ . 1]" 1
101 1 16 ALA H 1 16 ALA MB 2.000 . 3.500 2.221 2.201 2.229 . 0 0 "[ . 1]" 1
102 1 16 ALA H 1 19 PHE H 4.000 . 5.500 4.913 4.651 5.137 . 0 0 "[ . 1]" 1
103 1 16 ALA H 1 19 PHE QB 4.000 . 6.500 4.933 4.478 5.339 . 0 0 "[ . 1]" 1
104 1 16 ALA HA 1 17 LYS H 4.000 . 5.500 3.526 3.513 3.542 . 0 0 "[ . 1]" 1
105 1 16 ALA HA 1 19 PHE H 4.000 . 5.500 3.852 3.585 4.188 . 0 0 "[ . 1]" 1
106 1 16 ALA MB 1 17 LYS H 3.000 . 4.500 2.540 2.371 2.634 . 0 0 "[ . 1]" 1
107 1 16 ALA MB 1 18 GLU H 4.000 . 6.000 4.602 4.333 5.007 . 0 0 "[ . 1]" 1
108 1 16 ALA MB 1 19 PHE H 4.000 . 6.500 4.949 4.635 5.112 . 0 0 "[ . 1]" 1
109 1 17 LYS H 1 17 LYS HA 3.000 . 4.500 2.826 2.797 2.846 . 0 0 "[ . 1]" 1
110 1 17 LYS H 1 17 LYS QB 3.000 . 4.500 2.235 2.146 2.251 . 0 0 "[ . 1]" 1
111 1 17 LYS H 1 17 LYS QG 3.000 . 4.500 3.988 3.963 4.017 . 0 0 "[ . 1]" 1
112 1 17 LYS H 1 19 PHE H 4.000 . 5.500 4.373 4.086 4.721 . 0 0 "[ . 1]" 1
113 1 17 LYS HA 1 20 HIS H 4.000 . 5.500 3.690 3.494 3.876 . 0 0 "[ . 1]" 1
114 1 17 LYS QB 1 18 GLU H 3.000 . 4.500 2.480 2.077 2.802 . 0 0 "[ . 1]" 1
115 1 17 LYS QG 1 18 GLU H 4.000 . 5.500 3.640 3.020 4.243 . 0 0 "[ . 1]" 1
116 1 17 LYS QG 1 19 PHE H 4.000 . 7.000 5.558 5.176 6.026 . 0 0 "[ . 1]" 1
117 1 18 GLU H 1 18 GLU HB2 2.000 . 3.500 2.270 2.169 2.513 . 0 0 "[ . 1]" 1
118 1 18 GLU H 1 18 GLU HB3 2.000 . 3.500 3.014 2.534 3.521 0.021 8 0 "[ . 1]" 1
119 1 18 GLU H 1 18 GLU QG 3.000 . 4.500 3.539 2.657 3.995 . 0 0 "[ . 1]" 1
120 1 18 GLU H 1 19 PHE H 2.000 . 3.500 2.816 2.706 2.895 . 0 0 "[ . 1]" 1
121 1 18 GLU H 1 20 HIS H 4.000 . 5.500 4.056 3.772 4.530 . 0 0 "[ . 1]" 1
122 1 18 GLU H 1 22 ILE H 4.000 . 6.500 5.853 5.680 6.119 . 0 0 "[ . 1]" 1
123 1 18 GLU HA 1 21 LYS H 4.000 . 5.500 3.747 3.504 3.947 . 0 0 "[ . 1]" 1
124 1 18 GLU HB2 1 19 PHE H 3.000 . 4.500 3.217 2.445 3.865 . 0 0 "[ . 1]" 1
125 1 18 GLU HB3 1 19 PHE H 3.000 . 4.500 2.515 2.011 3.251 . 0 0 "[ . 1]" 1
126 1 18 GLU QG 1 19 PHE H 4.000 . 5.500 4.001 3.456 4.318 . 0 0 "[ . 1]" 1
127 1 19 PHE H 1 19 PHE QB 2.000 . 3.500 2.168 2.039 2.322 . 0 0 "[ . 1]" 1
128 1 19 PHE H 1 19 PHE QD 4.000 . 5.500 3.648 2.671 4.176 . 0 0 "[ . 1]" 1
129 1 19 PHE H 1 20 HIS H 3.000 . 3.500 2.748 2.684 2.875 . 0 0 "[ . 1]" 1
130 1 19 PHE H 1 20 HIS QB 4.000 . 6.500 4.551 4.463 4.723 . 0 0 "[ . 1]" 1
131 1 19 PHE H 1 21 LYS H 4.000 . 5.500 4.477 3.836 4.839 . 0 0 "[ . 1]" 1
132 1 19 PHE H 1 22 ILE H 4.000 . 5.500 4.911 4.761 5.153 . 0 0 "[ . 1]" 1
133 1 19 PHE H 1 22 ILE HB 4.000 . 6.500 6.527 6.186 6.649 0.149 2 0 "[ . 1]" 1
134 1 19 PHE H 1 22 ILE MG 4.000 . 6.500 4.330 4.100 4.888 . 0 0 "[ . 1]" 1
135 1 19 PHE H 1 23 PHE H 4.000 . 6.500 5.765 5.596 6.009 . 0 0 "[ . 1]" 1
136 1 19 PHE HA 1 22 ILE H 4.000 . 5.500 3.979 3.786 4.254 . 0 0 "[ . 1]" 1
137 1 19 PHE QB 1 20 HIS H 2.000 . 3.500 2.678 2.187 2.901 . 0 0 "[ . 1]" 1
138 1 19 PHE QD 1 20 HIS H 4.000 . 6.500 4.131 3.105 4.663 . 0 0 "[ . 1]" 1
139 1 20 HIS H 1 20 HIS QB 2.000 . 3.500 2.229 2.048 2.371 . 0 0 "[ . 1]" 1
140 1 20 HIS H 1 21 LYS H 2.000 . 3.500 2.724 2.620 2.847 . 0 0 "[ . 1]" 1
141 1 20 HIS H 1 23 PHE H 4.000 . 5.500 4.581 4.446 4.811 . 0 0 "[ . 1]" 1
142 1 20 HIS H 1 24 THR H 4.000 . 6.500 5.982 5.766 6.163 . 0 0 "[ . 1]" 1
143 1 20 HIS HA 1 21 LYS H 4.000 . 5.500 3.553 3.493 3.571 . 0 0 "[ . 1]" 1
144 1 20 HIS HA 1 23 PHE H 3.000 . 4.500 3.727 3.583 3.830 . 0 0 "[ . 1]" 1
145 1 20 HIS HA 1 24 THR H 4.000 . 5.500 3.871 3.650 4.199 . 0 0 "[ . 1]" 1
146 1 20 HIS QB 1 21 LYS H 3.000 . 4.500 2.451 2.218 3.263 . 0 0 "[ . 1]" 1
147 1 20 HIS QB 1 24 THR H 4.000 . 6.500 4.966 4.333 5.296 . 0 0 "[ . 1]" 1
148 1 21 LYS H 1 21 LYS QB 2.000 . 3.500 2.259 2.066 2.663 . 0 0 "[ . 1]" 1
149 1 21 LYS H 1 21 LYS QG 3.000 . 4.500 3.262 1.926 3.987 . 0 0 "[ . 1]" 1
150 1 21 LYS H 1 23 PHE H 4.000 . 5.500 4.085 3.706 4.289 . 0 0 "[ . 1]" 1
151 1 21 LYS H 1 25 SER H 4.000 . 6.500 5.788 5.632 6.075 . 0 0 "[ . 1]" 1
152 1 21 LYS HA 1 22 ILE H 3.000 . 4.500 3.558 3.545 3.568 . 0 0 "[ . 1]" 1
153 1 21 LYS HA 1 24 THR H 4.000 . 5.500 4.009 3.707 4.429 . 0 0 "[ . 1]" 1
154 1 21 LYS QB 1 22 ILE H 3.000 . 4.500 2.458 2.110 3.217 . 0 0 "[ . 1]" 1
155 1 22 ILE H 1 22 ILE HA 3.000 . 4.500 2.786 2.754 2.812 . 0 0 "[ . 1]" 1
156 1 22 ILE H 1 22 ILE HB 2.000 . 3.500 3.322 2.265 3.591 0.091 8 0 "[ . 1]" 1
157 1 22 ILE H 1 22 ILE MD 4.000 . 5.500 3.710 3.575 3.791 . 0 0 "[ . 1]" 1
158 1 22 ILE H 1 22 ILE QG 4.000 . 5.500 2.663 2.220 4.074 . 0 0 "[ . 1]" 1
159 1 22 ILE H 1 22 ILE MG 3.000 . 4.500 2.084 1.901 2.603 . 0 0 "[ . 1]" 1
160 1 22 ILE H 1 23 PHE H 2.000 . 3.500 2.724 2.673 2.765 . 0 0 "[ . 1]" 1
161 1 22 ILE H 1 24 THR H 4.000 . 5.500 4.775 4.485 5.314 . 0 0 "[ . 1]" 1
162 1 22 ILE H 1 25 SER H 4.000 . 5.500 4.711 4.519 4.871 . 0 0 "[ . 1]" 1
163 1 22 ILE H 1 26 SER H 4.000 . 5.500 5.878 5.706 6.052 0.552 4 2 "[ +. -1]" 1
164 1 22 ILE HA 1 23 PHE H 4.000 . 5.500 3.524 3.466 3.557 . 0 0 "[ . 1]" 1
165 1 22 ILE HB 1 23 PHE H 3.000 . 4.500 3.826 3.737 3.949 . 0 0 "[ . 1]" 1
166 1 22 ILE HB 1 26 SER H 4.000 . 5.500 5.063 4.767 5.584 0.084 10 0 "[ . 1]" 1
167 1 22 ILE QG 1 23 PHE H 4.000 . 6.500 2.431 1.841 4.291 . 0 0 "[ . 1]" 1
168 1 22 ILE MG 1 23 PHE H 3.000 . 4.500 3.454 2.186 3.797 . 0 0 "[ . 1]" 1
169 1 22 ILE MG 1 24 THR H 4.000 . 6.500 5.582 4.733 5.934 . 0 0 "[ . 1]" 1
170 1 22 ILE MG 1 26 SER H 4.000 . 5.500 5.362 4.594 5.731 0.231 9 0 "[ . 1]" 1
171 1 23 PHE H 1 23 PHE HB2 2.000 . 3.500 2.429 2.078 2.592 . 0 0 "[ . 1]" 1
172 1 23 PHE H 1 23 PHE HB3 2.000 . 3.500 2.729 2.472 3.424 . 0 0 "[ . 1]" 1
173 1 23 PHE H 1 23 PHE HD1 4.000 . 5.500 4.256 2.714 4.790 . 0 0 "[ . 1]" 1
174 1 23 PHE H 1 23 PHE HD2 4.000 . 5.500 4.859 4.589 5.212 . 0 0 "[ . 1]" 1
175 1 23 PHE H 1 24 THR H 3.000 . 4.500 2.921 2.821 3.175 . 0 0 "[ . 1]" 1
176 1 23 PHE H 1 24 THR HG1 4.000 . 6.500 5.801 4.108 6.507 0.007 6 0 "[ . 1]" 1
177 1 23 PHE H 1 24 THR MG 4.000 . 6.000 4.876 4.846 4.954 . 0 0 "[ . 1]" 1
178 1 23 PHE H 1 25 SER H 4.000 . 5.500 3.967 3.666 4.163 . 0 0 "[ . 1]" 1
179 1 23 PHE H 1 26 SER H 4.000 . 5.500 4.837 4.568 5.044 . 0 0 "[ . 1]" 1
180 1 23 PHE HB2 1 24 THR H 3.000 . 4.500 3.379 2.584 3.677 . 0 0 "[ . 1]" 1
181 1 23 PHE HB3 1 24 THR H 3.000 . 4.500 2.150 2.032 2.550 . 0 0 "[ . 1]" 1
182 1 23 PHE HD1 1 24 THR H 4.000 . 6.500 4.110 2.399 5.401 . 0 0 "[ . 1]" 1
183 1 24 THR H 1 24 THR HB 2.000 . 3.500 2.496 2.045 3.565 0.065 5 0 "[ . 1]" 1
184 1 24 THR H 1 24 THR HG1 2.000 . 3.500 3.151 1.941 3.564 0.064 1 0 "[ . 1]" 1
185 1 24 THR H 1 24 THR MG 3.000 . 4.500 2.925 2.348 3.128 . 0 0 "[ . 1]" 1
186 1 24 THR H 1 25 SER H 3.000 . 4.500 2.792 2.662 2.928 . 0 0 "[ . 1]" 1
187 1 24 THR H 1 26 SER H 4.000 . 5.500 4.740 4.242 5.249 . 0 0 "[ . 1]" 1
188 1 24 THR H 1 27 ILE H 4.000 . 5.500 4.846 4.712 4.967 . 0 0 "[ . 1]" 1
189 1 24 THR H 1 27 ILE HB 4.000 . 5.500 5.015 4.195 5.521 0.021 7 0 "[ . 1]" 1
190 1 24 THR H 1 27 ILE MD 4.000 . 6.500 4.962 3.322 6.833 0.333 9 0 "[ . 1]" 1
191 1 24 THR HA 1 25 SER H 3.000 . 4.500 3.536 3.485 3.561 . 0 0 "[ . 1]" 1
192 1 24 THR HA 1 26 SER H 4.000 . 5.500 4.894 4.468 5.282 . 0 0 "[ . 1]" 1
193 1 24 THR MG 1 25 SER H 4.000 . 5.500 2.642 1.932 4.095 . 0 0 "[ . 1]" 1
194 1 24 THR MG 1 27 ILE H 4.000 . 6.500 4.935 4.624 5.375 . 0 0 "[ . 1]" 1
195 1 24 THR MG 1 28 LEU H 4.000 . 5.500 4.369 4.184 4.596 . 0 0 "[ . 1]" 1
196 1 25 SER H 1 25 SER QB 3.000 . 4.500 2.252 2.062 2.459 . 0 0 "[ . 1]" 1
197 1 25 SER H 1 25 SER HG 3.000 . 4.500 3.822 2.509 4.420 . 0 0 "[ . 1]" 1
198 1 25 SER H 1 26 SER H 2.000 . 3.500 3.005 2.801 3.208 . 0 0 "[ . 1]" 1
199 1 25 SER H 1 27 ILE H 4.000 . 5.500 4.105 3.842 4.305 . 0 0 "[ . 1]" 1
200 1 25 SER H 1 27 ILE HB 4.000 . 6.500 5.063 4.380 5.742 . 0 0 "[ . 1]" 1
201 1 25 SER H 1 28 LEU H 4.000 . 5.500 4.809 4.585 5.000 . 0 0 "[ . 1]" 1
202 1 25 SER H 1 28 LEU QD 4.000 . 6.500 3.856 3.288 4.624 . 0 0 "[ . 1]" 1
203 1 26 SER H 1 26 SER QB 3.000 . 4.500 2.285 2.102 2.651 . 0 0 "[ . 1]" 1
204 1 26 SER H 1 26 SER HG 3.000 . 4.500 3.302 2.436 4.265 . 0 0 "[ . 1]" 1
205 1 26 SER H 1 27 ILE H 2.000 . 3.500 2.806 2.709 2.978 . 0 0 "[ . 1]" 1
206 1 26 SER H 1 27 ILE MD 4.000 . 6.500 4.961 4.047 5.920 . 0 0 "[ . 1]" 1
207 1 26 SER H 1 28 LEU H 4.000 . 5.500 4.602 4.296 4.996 . 0 0 "[ . 1]" 1
208 1 26 SER H 1 29 VAL HB 4.000 . 5.500 6.039 4.542 6.607 1.107 9 7 "[****- *+1]" 1
209 1 26 SER HA 1 27 ILE H 3.000 . 4.500 3.537 3.494 3.577 . 0 0 "[ . 1]" 1
210 1 26 SER HA 1 30 PHE H 4.000 . 5.500 3.499 2.909 3.818 . 0 0 "[ . 1]" 1
211 1 26 SER QB 1 27 ILE H 4.000 . 5.500 3.142 2.503 3.553 . 0 0 "[ . 1]" 1
212 1 26 SER HG 1 27 ILE H 4.000 . 5.500 2.902 2.480 3.405 . 0 0 "[ . 1]" 1
213 1 26 SER HG 1 28 LEU H 4.000 . 5.500 5.464 5.345 5.521 0.021 5 0 "[ . 1]" 1
214 1 27 ILE H 1 27 ILE HB 2.000 . 3.500 2.433 2.163 2.610 . 0 0 "[ . 1]" 1
215 1 27 ILE H 1 27 ILE MD 3.000 . 4.500 3.093 2.217 3.614 . 0 0 "[ . 1]" 1
216 1 27 ILE H 1 27 ILE QG 3.000 . 4.500 2.618 1.978 4.082 . 0 0 "[ . 1]" 1
217 1 27 ILE H 1 27 ILE MG 3.000 . 4.500 3.623 2.669 3.774 . 0 0 "[ . 1]" 1
218 1 27 ILE H 1 28 LEU H 2.000 . 3.500 2.792 2.620 2.968 . 0 0 "[ . 1]" 1
219 1 27 ILE H 1 29 VAL H 3.000 . 4.500 4.237 3.912 4.534 0.034 8 0 "[ . 1]" 1
220 1 27 ILE H 1 30 PHE H 4.000 . 6.500 4.544 4.360 4.712 . 0 0 "[ . 1]" 1
221 1 27 ILE H 1 30 PHE QB 4.000 . 5.500 4.525 4.266 4.644 . 0 0 "[ . 1]" 1
222 1 27 ILE H 1 31 PHE H 4.000 . 6.500 5.847 5.200 6.125 . 0 0 "[ . 1]" 1
223 1 27 ILE HA 1 28 LEU H 3.000 . 4.500 3.555 3.510 3.585 . 0 0 "[ . 1]" 1
224 1 27 ILE HA 1 31 PHE H 3.000 . 4.500 3.918 3.398 4.332 . 0 0 "[ . 1]" 1
225 1 27 ILE HB 1 28 LEU H 2.000 . 3.500 2.539 2.113 3.536 0.036 9 0 "[ . 1]" 1
226 1 27 ILE HB 1 31 PHE H 4.000 . 6.500 5.948 5.623 6.380 . 0 0 "[ . 1]" 1
227 1 27 ILE MD 1 28 LEU H 4.000 . 5.500 4.338 3.936 4.600 . 0 0 "[ . 1]" 1
228 1 27 ILE QG 1 28 LEU H 4.000 . 5.500 4.056 3.860 4.512 . 0 0 "[ . 1]" 1
229 1 27 ILE MG 1 28 LEU H 4.000 . 5.500 2.902 1.902 3.463 . 0 0 "[ . 1]" 1
230 1 28 LEU H 1 28 LEU QB 3.000 . 4.500 2.419 2.068 2.638 . 0 0 "[ . 1]" 1
231 1 28 LEU H 1 28 LEU QD 2.000 . 3.500 2.446 1.904 2.720 . 0 0 "[ . 1]" 1
232 1 28 LEU H 1 28 LEU HG 3.000 . 4.500 2.788 1.933 4.193 . 0 0 "[ . 1]" 1
233 1 28 LEU H 1 29 VAL H 2.000 . 3.500 2.769 2.667 2.823 . 0 0 "[ . 1]" 1
234 1 28 LEU H 1 30 PHE H 4.000 . 5.500 4.167 3.801 4.303 . 0 0 "[ . 1]" 1
235 1 28 LEU H 1 30 PHE QB 4.000 . 5.500 4.901 4.428 5.064 . 0 0 "[ . 1]" 1
236 1 28 LEU H 1 31 PHE H 4.000 . 4.500 4.857 4.477 5.230 0.730 5 4 "[- *+ * 1]" 1
237 1 28 LEU H 1 32 GLY H 4.000 . 6.500 5.557 5.311 5.803 . 0 0 "[ . 1]" 1
238 1 28 LEU HA 1 29 VAL H 2.000 . 3.500 3.528 3.508 3.553 0.053 6 0 "[ . 1]" 1
239 1 28 LEU QB 1 29 VAL H 4.000 . 5.500 2.574 2.199 3.459 . 0 0 "[ . 1]" 1
240 1 28 LEU HG 1 29 VAL H 3.000 . 4.500 3.951 2.040 4.714 0.214 9 0 "[ . 1]" 1
241 1 29 VAL H 1 29 VAL HB 2.000 . 3.500 3.090 1.935 3.617 0.117 5 0 "[ . 1]" 1
242 1 29 VAL H 1 29 VAL MG1 2.000 . 3.500 2.509 1.957 3.185 . 0 0 "[ . 1]" 1
243 1 29 VAL H 1 29 VAL MG2 2.000 . 3.500 2.412 1.872 3.148 . 0 0 "[ . 1]" 1
244 1 29 VAL H 1 30 PHE QB 4.000 . 5.500 4.423 4.302 4.614 . 0 0 "[ . 1]" 1
245 1 29 VAL H 1 31 PHE H 4.000 . 5.500 4.327 3.883 4.951 . 0 0 "[ . 1]" 1
246 1 29 VAL H 1 32 GLY H 4.000 . 5.500 4.292 4.191 4.445 . 0 0 "[ . 1]" 1
247 1 29 VAL H 1 32 GLY QA 4.000 . 6.500 4.838 4.768 4.908 . 0 0 "[ . 1]" 1
248 1 29 VAL H 1 33 VAL H 4.000 . 6.500 5.647 5.468 5.825 . 0 0 "[ . 1]" 1
249 1 29 VAL HA 1 30 PHE H 3.000 . 4.500 3.551 3.504 3.582 . 0 0 "[ . 1]" 1
250 1 29 VAL HA 1 32 GLY H 3.000 . 4.500 3.342 3.039 3.667 . 0 0 "[ . 1]" 1
251 1 29 VAL HB 1 30 PHE H 3.000 . 4.500 3.460 2.954 3.831 . 0 0 "[ . 1]" 1
252 1 29 VAL QG 1 30 PHE H 3.000 . 4.500 1.979 1.834 2.493 . 0 0 "[ . 1]" 1
253 1 29 VAL QG 1 33 VAL H 4.000 . 5.500 4.322 3.702 4.589 . 0 0 "[ . 1]" 1
254 1 30 PHE H 1 30 PHE QB 2.000 . 3.500 2.213 2.104 2.257 . 0 0 "[ . 1]" 1
255 1 30 PHE H 1 30 PHE QD 4.000 . 5.500 4.011 2.862 4.190 . 0 0 "[ . 1]" 1
256 1 30 PHE H 1 31 PHE H 3.000 . 3.500 2.770 2.536 3.025 . 0 0 "[ . 1]" 1
257 1 30 PHE H 1 32 GLY H 4.000 . 5.500 3.627 3.476 3.747 . 0 0 "[ . 1]" 1
258 1 30 PHE HA 1 33 VAL H 4.000 . 5.500 3.804 3.702 3.942 . 0 0 "[ . 1]" 1
259 1 30 PHE HA 1 34 ALA H 4.000 . 5.500 4.005 3.856 4.296 . 0 0 "[ . 1]" 1
260 1 30 PHE QD 1 31 PHE H 4.000 . 5.500 3.570 2.267 4.206 . 0 0 "[ . 1]" 1
261 1 31 PHE H 1 31 PHE QB 2.000 . 3.500 2.221 2.039 2.334 . 0 0 "[ . 1]" 1
262 1 31 PHE H 1 31 PHE QD 4.000 . 5.500 3.447 2.261 4.190 . 0 0 "[ . 1]" 1
263 1 31 PHE H 1 32 GLY H 2.000 . 3.500 2.329 2.130 2.611 . 0 0 "[ . 1]" 1
264 1 31 PHE H 1 33 VAL HB 4.000 . 6.500 6.286 5.520 6.746 0.246 6 0 "[ . 1]" 1
265 1 31 PHE H 1 34 ALA MB 4.000 . 5.500 4.424 4.306 4.512 . 0 0 "[ . 1]" 1
266 1 31 PHE HA 1 32 GLY H 3.000 . 4.500 3.417 3.367 3.489 . 0 0 "[ . 1]" 1
267 1 31 PHE HA 1 35 ALA H 4.000 . 5.500 3.412 3.169 3.766 . 0 0 "[ . 1]" 1
268 1 31 PHE QB 1 32 GLY H 3.000 . 4.500 3.028 2.782 3.176 . 0 0 "[ . 1]" 1
269 1 31 PHE QB 1 33 VAL H 4.000 . 5.500 4.893 4.754 5.023 . 0 0 "[ . 1]" 1
270 1 31 PHE QD 1 35 ALA H 4.000 . 6.500 4.681 3.290 5.438 . 0 0 "[ . 1]" 1
271 1 32 GLY H 1 33 VAL H 3.000 . 4.500 2.459 2.165 2.868 . 0 0 "[ . 1]" 1
272 1 32 GLY H 1 33 VAL HB 4.000 . 5.500 5.217 4.491 5.703 0.203 8 0 "[ . 1]" 1
273 1 32 GLY H 1 34 ALA MB 4.000 . 6.500 4.549 4.361 4.768 . 0 0 "[ . 1]" 1
274 1 32 GLY H 1 35 ALA H 4.000 . 5.500 4.413 4.267 4.529 . 0 0 "[ . 1]" 1
275 1 32 GLY H 1 35 ALA MB 4.000 . 5.500 4.414 4.306 4.474 . 0 0 "[ . 1]" 1
276 1 32 GLY QA 1 33 VAL H 3.000 . 4.500 2.627 2.583 2.674 . 0 0 "[ . 1]" 1
277 1 32 GLY QA 1 35 ALA H 3.000 . 4.500 3.691 3.514 3.821 . 0 0 "[ . 1]" 1
278 1 33 VAL H 1 33 VAL HB 2.000 . 3.500 2.901 1.947 3.560 0.060 8 0 "[ . 1]" 1
279 1 33 VAL H 1 33 VAL MG1 3.000 . 4.500 2.813 2.241 3.253 . 0 0 "[ . 1]" 1
280 1 33 VAL H 1 33 VAL MG2 3.000 . 4.500 2.308 1.664 3.265 0.136 9 0 "[ . 1]" 1
281 1 33 VAL H 1 34 ALA H 2.000 . 3.500 2.619 2.433 2.728 . 0 0 "[ . 1]" 1
282 1 33 VAL H 1 34 ALA MB 4.000 . 5.500 4.161 4.041 4.259 . 0 0 "[ . 1]" 1
283 1 33 VAL H 1 35 ALA MB 4.000 . 6.500 4.471 4.350 4.600 . 0 0 "[ . 1]" 1
284 1 33 VAL H 1 36 PHE H 4.000 . 5.500 4.857 4.613 5.122 . 0 0 "[ . 1]" 1
285 1 33 VAL H 1 37 ALA H 4.000 . 6.500 5.126 4.591 5.590 . 0 0 "[ . 1]" 1
286 1 33 VAL HA 1 34 ALA H 4.000 . 5.500 3.556 3.526 3.579 . 0 0 "[ . 1]" 1
287 1 33 VAL HA 1 35 ALA H 4.000 . 6.500 4.274 4.040 4.520 . 0 0 "[ . 1]" 1
288 1 33 VAL HA 1 36 PHE H 3.000 . 4.500 3.841 3.731 3.974 . 0 0 "[ . 1]" 1
289 1 33 VAL HA 1 37 ALA H 4.000 . 5.500 2.979 2.272 3.749 . 0 0 "[ . 1]" 1
290 1 33 VAL HB 1 34 ALA H 2.000 . 3.500 3.056 2.728 3.553 0.053 2 0 "[ . 1]" 1
291 1 33 VAL MG1 1 34 ALA H 4.000 . 5.500 3.061 1.883 3.905 . 0 0 "[ . 1]" 1
292 1 33 VAL MG1 1 37 ALA H 4.000 . 5.500 4.305 3.869 5.434 . 0 0 "[ . 1]" 1
293 1 33 VAL MG2 1 34 ALA H 4.000 . 5.500 2.630 1.715 3.978 0.085 8 0 "[ . 1]" 1
294 1 33 VAL MG2 1 37 ALA H 4.000 . 6.500 4.524 4.064 4.743 . 0 0 "[ . 1]" 1
295 1 34 ALA H 1 34 ALA MB 2.000 . 3.500 2.175 2.144 2.225 . 0 0 "[ . 1]" 1
296 1 34 ALA H 1 35 ALA H 2.000 . 3.500 2.784 2.594 2.935 . 0 0 "[ . 1]" 1
297 1 34 ALA H 1 37 ALA H 4.000 . 5.500 4.584 4.260 4.826 . 0 0 "[ . 1]" 1
298 1 34 ALA H 1 37 ALA MB 3.000 . 4.500 3.762 3.721 3.790 . 0 0 "[ . 1]" 1
299 1 34 ALA MB 1 35 ALA H 2.000 . 3.500 2.551 2.290 2.739 . 0 0 "[ . 1]" 1
300 1 34 ALA MB 1 36 PHE H 4.000 . 6.500 5.023 4.757 5.270 . 0 0 "[ . 1]" 1
301 1 34 ALA MB 1 37 ALA H 4.000 . 6.500 5.010 4.397 5.272 . 0 0 "[ . 1]" 1
302 1 34 ALA MB 1 38 HIS H 4.000 . 6.500 4.472 4.294 4.609 . 0 0 "[ . 1]" 1
303 1 35 ALA H 1 35 ALA MB 2.000 . 3.500 2.189 2.095 2.228 . 0 0 "[ . 1]" 1
304 1 35 ALA H 1 36 PHE H 2.000 . 3.500 2.989 2.781 3.097 . 0 0 "[ . 1]" 1
305 1 35 ALA H 1 36 PHE QB 4.000 . 5.500 4.685 4.606 4.729 . 0 0 "[ . 1]" 1
306 1 35 ALA H 1 37 ALA H 4.000 . 5.500 3.970 3.552 4.265 . 0 0 "[ . 1]" 1
307 1 35 ALA H 1 38 HIS H 4.000 . 5.500 4.546 4.392 4.894 . 0 0 "[ . 1]" 1
308 1 35 ALA H 1 39 LEU H 4.000 . 6.500 5.815 5.558 6.035 . 0 0 "[ . 1]" 1
309 1 35 ALA HA 1 36 PHE H 4.000 . 5.500 3.563 3.558 3.572 . 0 0 "[ . 1]" 1
310 1 35 ALA HA 1 38 HIS H 4.000 . 5.500 4.161 3.720 4.617 . 0 0 "[ . 1]" 1
311 1 35 ALA MB 1 36 PHE H 2.000 . 3.500 2.071 1.956 2.289 . 0 0 "[ . 1]" 1
312 1 35 ALA MB 1 37 ALA H 4.000 . 6.500 4.165 3.946 4.331 . 0 0 "[ . 1]" 1
313 1 36 PHE H 1 36 PHE QB 2.000 . 3.500 2.180 2.080 2.395 . 0 0 "[ . 1]" 1
314 1 36 PHE H 1 36 PHE QD 4.000 . 6.500 2.964 2.025 4.166 . 0 0 "[ . 1]" 1
315 1 36 PHE H 1 37 ALA H 2.000 . 3.500 2.703 2.458 2.826 . 0 0 "[ . 1]" 1
316 1 36 PHE H 1 38 HIS H 4.000 . 5.500 4.466 4.312 4.672 . 0 0 "[ . 1]" 1
317 1 36 PHE H 1 38 HIS QB 4.000 . 6.500 5.541 5.287 5.910 . 0 0 "[ . 1]" 1
318 1 36 PHE H 1 39 LEU H 4.000 . 5.500 4.723 4.589 4.888 . 0 0 "[ . 1]" 1
319 1 36 PHE HA 1 37 ALA H 4.000 . 5.500 3.527 3.448 3.578 . 0 0 "[ . 1]" 1
320 1 36 PHE HA 1 39 LEU H 4.000 . 5.000 3.415 3.124 3.614 . 0 0 "[ . 1]" 1
321 1 36 PHE QB 1 37 ALA H 2.000 . 3.500 2.581 2.346 2.888 . 0 0 "[ . 1]" 1
322 1 36 PHE QD 1 37 ALA H 4.000 . 5.500 4.385 3.955 4.644 . 0 0 "[ . 1]" 1
323 1 36 PHE QD 1 39 LEU H 4.000 . 6.500 5.327 4.759 5.671 . 0 0 "[ . 1]" 1
324 1 37 ALA H 1 37 ALA MB 2.000 . 3.500 2.146 2.103 2.193 . 0 0 "[ . 1]" 1
325 1 37 ALA H 1 38 HIS H 2.000 . 3.500 2.963 2.807 3.120 . 0 0 "[ . 1]" 1
326 1 37 ALA H 1 38 HIS HA 4.000 . 6.500 5.489 5.382 5.590 . 0 0 "[ . 1]" 1
327 1 37 ALA H 1 38 HIS QB 4.000 . 5.500 4.959 4.753 5.228 . 0 0 "[ . 1]" 1
328 1 37 ALA H 1 39 LEU H 4.000 . 5.500 4.111 3.847 4.405 . 0 0 "[ . 1]" 1
329 1 37 ALA H 1 39 LEU QB 4.000 . 6.500 4.819 4.282 5.603 . 0 0 "[ . 1]" 1
330 1 37 ALA H 1 40 LEU QD 4.000 . 5.500 3.566 3.193 4.044 . 0 0 "[ . 1]" 1
331 1 37 ALA H 1 41 VAL H 4.000 . 6.500 6.173 6.022 6.439 . 0 0 "[ . 1]" 1
332 1 37 ALA HA 1 38 HIS H 3.000 . 4.500 3.580 3.557 3.609 . 0 0 "[ . 1]" 1
333 1 37 ALA MB 1 38 HIS H 3.000 . 4.500 2.368 2.121 2.486 . 0 0 "[ . 1]" 1
334 1 37 ALA MB 1 39 LEU H 4.000 . 5.500 4.356 4.029 4.568 . 0 0 "[ . 1]" 1
335 1 38 HIS H 1 38 HIS QB 3.000 . 4.500 2.426 2.275 2.603 . 0 0 "[ . 1]" 1
336 1 38 HIS H 1 41 VAL H 4.000 . 5.500 4.785 4.605 5.013 . 0 0 "[ . 1]" 1
337 1 38 HIS HA 1 41 VAL H 3.000 . 4.500 3.331 2.867 3.654 . 0 0 "[ . 1]" 1
338 1 38 HIS HA 1 47 TRP H 4.000 . 6.000 5.566 4.135 6.538 0.538 8 4 "[ **.- + 1]" 1
339 1 38 HIS HA 1 48 VAL H 4.000 . 6.500 6.317 5.620 6.588 0.088 8 0 "[ . 1]" 1
340 1 38 HIS QB 1 39 LEU H 4.000 . 4.500 2.671 2.451 3.080 . 0 0 "[ . 1]" 1
341 1 39 LEU H 1 39 LEU QB 2.000 . 3.500 2.120 2.054 2.201 . 0 0 "[ . 1]" 1
342 1 39 LEU H 1 39 LEU QD 3.000 . 4.500 3.007 2.186 3.316 . 0 0 "[ . 1]" 1
343 1 39 LEU H 1 39 LEU HG 3.000 . 4.500 4.070 2.957 4.510 0.010 3 0 "[ . 1]" 1
344 1 39 LEU H 1 40 LEU HA 4.000 . 6.000 5.173 5.141 5.207 . 0 0 "[ . 1]" 1
345 1 39 LEU H 1 41 VAL H 4.000 . 5.500 4.141 3.800 4.474 . 0 0 "[ . 1]" 1
346 1 39 LEU HA 1 42 TRP H 3.000 . 4.500 4.128 3.685 4.547 0.047 8 0 "[ . 1]" 1
347 1 39 LEU HA 1 43 ILE H 4.000 . 5.500 5.063 4.165 5.544 0.044 3 0 "[ . 1]" 1
348 1 39 LEU QB 1 42 TRP H 4.000 . 6.500 5.387 5.063 5.850 . 0 0 "[ . 1]" 1
349 1 40 LEU H 1 40 LEU QB 3.000 . 4.500 2.502 2.161 3.059 . 0 0 "[ . 1]" 1
350 1 40 LEU H 1 40 LEU QD 3.000 . 4.500 2.881 2.301 3.391 . 0 0 "[ . 1]" 1
351 1 40 LEU H 1 40 LEU HG 4.000 . 5.500 2.971 1.920 4.383 . 0 0 "[ . 1]" 1
352 1 40 LEU H 1 41 VAL H 2.000 . 3.500 2.280 2.149 2.478 . 0 0 "[ . 1]" 1
353 1 40 LEU H 1 41 VAL MG1 4.000 . 6.500 3.977 3.407 4.283 . 0 0 "[ . 1]" 1
354 1 40 LEU HA 1 41 VAL H 4.000 . 5.500 3.443 3.157 3.572 . 0 0 "[ . 1]" 1
355 1 40 LEU HA 1 42 TRP H 4.000 . 6.500 3.911 3.469 4.367 . 0 0 "[ . 1]" 1
356 1 40 LEU QB 1 41 VAL H 4.000 . 5.500 3.117 2.494 3.993 . 0 0 "[ . 1]" 1
357 1 40 LEU QD 1 41 VAL H 4.000 . 6.500 3.691 2.419 4.354 . 0 0 "[ . 1]" 1
358 1 40 LEU HG 1 41 VAL H 3.000 . 4.500 4.133 2.625 5.240 0.740 3 2 "[ + . -]" 1
359 1 41 VAL H 1 41 VAL HA 3.000 . 4.500 2.832 2.815 2.839 . 0 0 "[ . 1]" 1
360 1 41 VAL H 1 41 VAL HB 3.000 . 4.500 3.020 2.427 3.628 . 0 0 "[ . 1]" 1
361 1 41 VAL H 1 41 VAL MG1 2.000 . 3.500 2.430 2.267 2.703 . 0 0 "[ . 1]" 1
362 1 41 VAL H 1 41 VAL MG2 3.000 . 4.500 3.113 1.961 4.006 . 0 0 "[ . 1]" 1
363 1 41 VAL H 1 42 TRP H 3.000 . 4.500 2.539 2.062 2.653 . 0 0 "[ . 1]" 1
364 1 41 VAL H 1 42 TRP HB2 4.000 . 6.500 5.010 3.863 6.033 . 0 0 "[ . 1]" 1
365 1 41 VAL H 1 42 TRP HB3 4.000 . 6.500 5.275 3.883 6.151 . 0 0 "[ . 1]" 1
366 1 41 VAL H 1 43 ILE H 4.000 . 6.500 4.415 4.056 5.004 . 0 0 "[ . 1]" 1
367 1 41 VAL H 1 44 TRP H 4.000 . 6.500 4.936 4.438 5.550 . 0 0 "[ . 1]" 1
368 1 41 VAL HA 1 42 TRP H 4.000 . 5.500 3.400 2.932 3.499 . 0 0 "[ . 1]" 1
369 1 41 VAL HB 1 42 TRP H 4.000 . 5.500 4.064 3.775 4.615 . 0 0 "[ . 1]" 1
370 1 41 VAL MG1 1 42 TRP H 4.000 . 6.500 3.051 1.981 4.219 . 0 0 "[ . 1]" 1
371 1 41 VAL MG2 1 42 TRP H 4.000 . 5.500 3.305 1.966 4.140 . 0 0 "[ . 1]" 1
372 1 42 TRP H 1 42 TRP HA 3.000 . 4.500 2.623 2.268 2.942 . 0 0 "[ . 1]" 1
373 1 42 TRP H 1 42 TRP HB2 3.000 . 4.500 2.970 2.367 3.709 . 0 0 "[ . 1]" 1
374 1 42 TRP H 1 42 TRP HB3 3.000 . 4.500 3.155 2.555 3.953 . 0 0 "[ . 1]" 1
375 1 42 TRP H 1 42 TRP HD1 4.000 . 5.500 4.967 4.290 5.857 0.357 5 0 "[ . 1]" 1
376 1 42 TRP H 1 43 ILE H 3.000 . 4.500 2.715 2.316 3.069 . 0 0 "[ . 1]" 1
377 1 42 TRP H 1 43 ILE HB 4.000 . 6.500 5.725 4.884 6.506 0.006 5 0 "[ . 1]" 1
378 1 42 TRP HA 1 43 ILE H 4.000 . 5.500 3.154 2.481 3.560 . 0 0 "[ . 1]" 1
379 1 42 TRP HB2 1 43 ILE H 4.000 . 5.500 4.157 3.428 4.660 . 0 0 "[ . 1]" 1
380 1 42 TRP HB3 1 43 ILE H 4.000 . 6.500 3.356 1.846 4.393 . 0 0 "[ . 1]" 1
381 1 43 ILE H 1 43 ILE HB 4.000 . 5.500 3.390 2.448 3.946 . 0 0 "[ . 1]" 1
382 1 43 ILE H 1 43 ILE MD 4.000 . 5.500 3.713 2.351 4.499 . 0 0 "[ . 1]" 1
383 1 43 ILE H 1 43 ILE QG 4.000 . 5.500 3.130 1.924 4.286 . 0 0 "[ . 1]" 1
384 1 43 ILE H 1 43 ILE MG 4.000 . 5.500 3.139 2.158 3.985 . 0 0 "[ . 1]" 1
385 1 43 ILE HA 1 44 TRP H 4.000 . 6.500 3.135 2.814 3.533 . 0 0 "[ . 1]" 1
386 1 43 ILE HB 1 44 TRP H 4.000 . 6.500 4.098 2.654 4.617 . 0 0 "[ . 1]" 1
387 1 43 ILE MG 1 44 TRP H 4.000 . 5.500 3.648 1.970 4.410 . 0 0 "[ . 1]" 1
388 1 44 TRP H 1 44 TRP HB2 4.000 . 5.500 3.092 2.405 3.296 . 0 0 "[ . 1]" 1
389 1 44 TRP H 1 44 TRP HB3 4.000 . 5.500 3.654 2.707 3.981 . 0 0 "[ . 1]" 1
390 1 44 TRP H 1 44 TRP HE3 4.000 . 5.500 5.232 3.821 6.394 0.894 4 1 "[ +. 1]" 1
391 1 44 TRP HB2 1 45 ARG H 4.000 . 6.000 3.986 2.789 4.612 . 0 0 "[ . 1]" 1
392 1 45 ARG H 1 45 ARG QB 3.000 . 4.500 2.744 2.052 3.409 . 0 0 "[ . 1]" 1
393 1 47 TRP H 1 47 TRP HB2 4.000 . 5.500 3.132 2.320 3.968 . 0 0 "[ . 1]" 1
394 1 47 TRP H 1 47 TRP HB3 4.000 . 5.500 3.484 2.762 3.928 . 0 0 "[ . 1]" 1
395 1 47 TRP H 1 47 TRP HD1 4.000 . 5.500 4.620 2.195 5.984 0.484 4 0 "[ . 1]" 1
396 1 47 TRP HA 1 48 VAL H 4.000 . 5.500 2.819 2.124 3.553 . 0 0 "[ . 1]" 1
397 1 47 TRP HB2 1 48 VAL H 4.000 . 6.500 3.936 2.577 4.620 . 0 0 "[ . 1]" 1
398 1 47 TRP HB3 1 48 VAL H 4.000 . 6.500 3.587 1.927 4.634 . 0 0 "[ . 1]" 1
399 1 48 VAL H 1 48 VAL HB 3.000 . 4.500 3.297 2.504 4.025 . 0 0 "[ . 1]" 1
400 1 48 VAL H 1 48 VAL QG 3.000 . 4.500 2.306 1.885 2.927 . 0 0 "[ . 1]" 1
401 1 49 PRO HA 1 50 GLY H 4.000 . 5.500 2.853 2.166 3.576 . 0 0 "[ . 1]" 1
402 1 49 PRO QB 1 50 GLY H 4.000 . 5.500 3.311 2.052 3.991 . 0 0 "[ . 1]" 1
403 1 51 PRO HA 1 52 ASN H 3.000 . 4.500 3.195 2.274 3.571 . 0 0 "[ . 1]" 1
404 1 51 PRO QG 1 52 ASN H 4.000 . 5.500 3.317 1.965 4.708 . 0 0 "[ . 1]" 1
405 1 52 ASN HA 1 53 GLY H 4.000 . 5.500 2.906 2.246 3.571 . 0 0 "[ . 1]" 1
406 1 53 GLY H 1 53 GLY HA2 3.000 . 4.500 2.622 2.294 2.951 . 0 0 "[ . 1]" 1
407 1 53 GLY H 1 53 GLY HA3 3.000 . 4.500 2.749 2.356 2.953 . 0 0 "[ . 1]" 1
408 1 53 GLY HA2 1 54 TYR H 4.000 . 5.500 3.102 2.385 3.561 . 0 0 "[ . 1]" 1
409 1 53 GLY HA3 1 54 TYR H 4.000 . 5.500 2.587 2.138 3.541 . 0 0 "[ . 1]" 1
410 1 54 TYR H 1 54 TYR HB2 4.000 . 5.500 3.549 2.622 3.981 . 0 0 "[ . 1]" 1
411 1 54 TYR H 1 54 TYR HB3 4.000 . 5.500 3.471 2.532 4.107 . 0 0 "[ . 1]" 1
412 1 54 TYR HB2 1 55 SER H 4.000 . 5.500 3.924 2.189 4.487 . 0 0 "[ . 1]" 1
413 1 54 TYR HB3 1 55 SER H 4.000 . 5.500 3.922 2.390 4.595 . 0 0 "[ . 1]" 1
414 1 55 SER H 1 55 SER HG 4.000 . 5.500 3.809 2.610 5.049 . 0 0 "[ . 1]" 1
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