NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
588565 |
2mvh   |
25268 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvh
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 387
_Distance_constraint_stats_list.Viol_count 723
_Distance_constraint_stats_list.Viol_total 1197.537
_Distance_constraint_stats_list.Viol_max 1.216
_Distance_constraint_stats_list.Viol_rms 0.0953
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0309
_Distance_constraint_stats_list.Viol_average_violations_only 0.1656
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 PHE 1.993 0.295 6 0 "[ . 1]"
1 4 TYR 14.964 0.716 8 10 [*******+-*]
1 5 THR 8.100 0.314 10 0 "[ . 1]"
1 6 ILE 12.465 0.451 10 0 "[ . 1]"
1 7 LYS 3.361 0.424 9 0 "[ . 1]"
1 8 LEU 20.708 0.716 8 10 [*******+-*]
1 9 PRO 10.597 0.473 1 0 "[ . 1]"
1 10 LYS 1.459 0.225 1 0 "[ . 1]"
1 11 PHE 16.328 0.451 10 0 "[ . 1]"
1 12 LEU 16.460 1.216 3 10 [-*+*******]
1 13 GLY 7.592 0.289 3 0 "[ . 1]"
1 14 GLY 0.823 0.111 9 0 "[ . 1]"
1 15 ILE 12.450 0.389 3 0 "[ . 1]"
1 16 VAL 34.496 1.216 3 10 [-*+*******]
1 17 ARG 10.110 0.469 10 0 "[ . 1]"
1 18 ALA 8.501 0.231 4 0 "[ . 1]"
1 19 MET 16.176 0.370 3 0 "[ . 1]"
1 20 LEU 9.238 0.280 2 0 "[ . 1]"
1 21 GLY 1.332 0.153 10 0 "[ . 1]"
1 22 SER 4.522 0.348 6 0 "[ . 1]"
1 23 PHE 8.448 0.353 6 0 "[ . 1]"
1 24 ARG 3.926 0.353 6 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 3 PHE H 1 3 PHE HB2 3.820 . 3.820 3.462 2.482 3.966 0.146 9 0 "[ . 1]" 1
2 1 3 PHE H 1 3 PHE QB 3.240 . 3.240 2.700 2.179 3.274 0.034 9 0 "[ . 1]" 1
3 1 3 PHE H 1 3 PHE HB3 3.820 . 3.820 2.839 2.288 3.488 . 0 0 "[ . 1]" 1
4 1 3 PHE H 1 3 PHE QD 4.980 . 4.980 2.988 1.866 4.463 . 0 0 "[ . 1]" 1
5 1 3 PHE H 1 4 TYR H 4.390 . 4.390 3.761 1.805 4.604 0.214 8 0 "[ . 1]" 1
6 1 3 PHE HA 1 3 PHE QD 3.810 . 3.810 3.428 2.356 3.743 . 0 0 "[ . 1]" 1
7 1 3 PHE QD 1 5 THR MG 5.410 . 5.410 4.238 2.200 5.506 0.096 1 0 "[ . 1]" 1
8 1 3 PHE QD 1 6 ILE MD 5.720 . 5.720 5.837 5.736 6.015 0.295 6 0 "[ . 1]" 1
9 1 4 TYR H 1 4 TYR QB 3.580 . 3.580 2.748 2.335 3.268 . 0 0 "[ . 1]" 1
10 1 4 TYR HA 1 4 TYR QD 3.950 . 3.950 3.291 2.454 3.728 . 0 0 "[ . 1]" 1
11 1 4 TYR HA 1 4 TYR QE 5.890 . 5.890 5.169 4.376 5.658 . 0 0 "[ . 1]" 1
12 1 4 TYR HA 1 6 ILE HB 6.000 . 6.000 4.985 4.276 5.320 . 0 0 "[ . 1]" 1
13 1 4 TYR HA 1 6 ILE MD 4.350 . 4.350 3.495 3.169 4.208 . 0 0 "[ . 1]" 1
14 1 4 TYR HA 1 6 ILE QG 5.420 . 5.420 4.852 4.390 5.610 0.190 8 0 "[ . 1]" 1
15 1 4 TYR QB 1 5 THR H 3.540 . 3.540 2.800 2.289 3.494 . 0 0 "[ . 1]" 1
16 1 4 TYR QB 1 5 THR HB 5.610 . 5.610 5.691 5.273 5.904 0.294 3 0 "[ . 1]" 1
17 1 4 TYR QB 1 5 THR MG 5.110 . 5.110 4.264 3.831 4.533 . 0 0 "[ . 1]" 1
18 1 4 TYR QB 1 6 ILE HB 5.810 . 5.810 2.881 2.437 3.158 . 0 0 "[ . 1]" 1
19 1 4 TYR QB 1 6 ILE MD 3.600 . 3.600 2.604 2.205 3.196 . 0 0 "[ . 1]" 1
20 1 4 TYR QB 1 6 ILE MG 4.370 . 4.370 4.306 4.004 4.506 0.136 10 0 "[ . 1]" 1
21 1 4 TYR QB 1 8 LEU QD 1.560 . 1.560 2.202 2.134 2.276 0.716 8 10 [*******+-*] 1
22 1 4 TYR QB 1 8 LEU HG 5.560 . 5.560 3.155 2.674 3.962 . 0 0 "[ . 1]" 1
23 1 4 TYR QB 1 10 LYS HA 5.810 . 5.810 5.925 5.713 6.035 0.225 1 0 "[ . 1]" 1
24 1 4 TYR HB2 1 5 THR H 4.050 . 4.050 3.186 2.317 4.215 0.165 1 0 "[ . 1]" 1
25 1 4 TYR HB2 1 6 ILE MD 4.460 . 4.460 3.197 2.598 4.479 0.019 4 0 "[ . 1]" 1
26 1 4 TYR HB2 1 8 LEU MD1 3.520 . 3.520 3.377 2.857 3.675 0.155 7 0 "[ . 1]" 1
27 1 4 TYR HB2 1 8 LEU MD2 3.520 . 3.520 2.614 2.343 3.731 0.211 4 0 "[ . 1]" 1
28 1 4 TYR HB3 1 5 THR H 4.050 . 4.050 3.641 3.054 4.189 0.139 3 0 "[ . 1]" 1
29 1 4 TYR HB3 1 6 ILE MD 4.460 . 4.460 3.256 2.224 4.233 . 0 0 "[ . 1]" 1
30 1 4 TYR HB3 1 8 LEU MD2 3.520 . 3.520 2.657 2.364 3.515 . 0 0 "[ . 1]" 1
31 1 4 TYR QD 1 5 THR H 4.430 . 4.430 3.296 2.289 3.951 . 0 0 "[ . 1]" 1
32 1 4 TYR QD 1 5 THR MG 4.370 . 4.370 4.522 4.315 4.673 0.303 10 0 "[ . 1]" 1
33 1 4 TYR QD 1 6 ILE MD 4.860 . 4.860 3.877 2.983 4.419 . 0 0 "[ . 1]" 1
34 1 4 TYR QD 1 6 ILE QG 5.810 . 5.810 4.825 4.046 5.655 . 0 0 "[ . 1]" 1
35 1 4 TYR QD 1 6 ILE MG 6.000 . 6.000 5.002 3.934 5.687 . 0 0 "[ . 1]" 1
36 1 4 TYR QD 1 8 LEU MD1 5.360 . 5.360 2.982 2.545 3.554 . 0 0 "[ . 1]" 1
37 1 4 TYR QD 1 8 LEU MD2 5.360 . 5.360 3.132 2.391 3.617 . 0 0 "[ . 1]" 1
38 1 4 TYR QD 1 10 LYS HA 5.630 . 5.630 5.174 4.447 5.616 . 0 0 "[ . 1]" 1
39 1 4 TYR QE 1 5 THR MG 6.000 . 6.000 5.988 5.582 6.257 0.257 4 0 "[ . 1]" 1
40 1 4 TYR QE 1 6 ILE MD 5.880 . 5.880 5.615 4.624 6.157 0.277 3 0 "[ . 1]" 1
41 1 4 TYR QE 1 8 LEU MD1 6.000 . 6.000 3.597 2.850 4.559 . 0 0 "[ . 1]" 1
42 1 4 TYR QE 1 8 LEU MD2 6.000 . 6.000 4.358 3.823 4.937 . 0 0 "[ . 1]" 1
43 1 4 TYR QE 1 10 LYS HA 5.240 . 5.240 4.966 3.628 5.380 0.140 10 0 "[ . 1]" 1
44 1 5 THR H 1 5 THR HB 3.750 . 3.750 3.545 2.761 4.040 0.290 3 0 "[ . 1]" 1
45 1 5 THR H 1 5 THR MG 3.800 . 3.800 2.452 1.810 3.265 . 0 0 "[ . 1]" 1
46 1 5 THR H 1 6 ILE MD 5.740 . 5.740 3.458 2.524 4.926 . 0 0 "[ . 1]" 1
47 1 5 THR HA 1 5 THR MG 3.380 . 3.380 2.663 2.353 3.257 . 0 0 "[ . 1]" 1
48 1 5 THR HA 1 6 ILE H 3.100 . 3.100 3.126 2.734 3.368 0.268 1 0 "[ . 1]" 1
49 1 5 THR HA 1 6 ILE MD 5.270 . 5.270 5.086 4.182 5.534 0.264 3 0 "[ . 1]" 1
50 1 5 THR HB 1 6 ILE MD 5.510 . 5.510 5.235 4.187 5.824 0.314 10 0 "[ . 1]" 1
51 1 5 THR MG 1 6 ILE H 3.980 . 3.980 3.734 2.452 4.161 0.181 7 0 "[ . 1]" 1
52 1 6 ILE H 1 6 ILE HB 3.390 . 3.390 2.503 2.332 2.629 . 0 0 "[ . 1]" 1
53 1 6 ILE H 1 6 ILE QG . . 3.840 2.749 2.285 3.202 . 0 0 "[ . 1]" 1
54 1 6 ILE H 1 7 LYS H 4.400 . 4.400 4.289 2.556 4.579 0.179 2 0 "[ . 1]" 1
55 1 6 ILE HA 1 6 ILE MD 3.890 . 3.890 3.814 3.553 3.937 0.047 3 0 "[ . 1]" 1
56 1 6 ILE HA 1 6 ILE QG 3.010 . 3.010 2.519 2.478 2.566 . 0 0 "[ . 1]" 1
57 1 6 ILE HA 1 6 ILE MG 2.800 . 2.800 2.414 2.325 2.523 . 0 0 "[ . 1]" 1
58 1 6 ILE HA 1 7 LYS H 2.860 . 2.860 2.334 2.200 3.246 0.386 9 0 "[ . 1]" 1
59 1 6 ILE HA 1 8 LEU H 5.440 . 5.440 3.884 3.687 4.333 . 0 0 "[ . 1]" 1
60 1 6 ILE HB 1 6 ILE MD 3.030 . 3.030 2.255 2.217 2.278 . 0 0 "[ . 1]" 1
61 1 6 ILE HB 1 8 LEU H 4.330 . 4.330 2.943 2.752 3.333 . 0 0 "[ . 1]" 1
62 1 6 ILE HB 1 8 LEU HA 6.000 . 6.000 5.035 4.452 5.444 . 0 0 "[ . 1]" 1
63 1 6 ILE MD 1 11 PHE QD 5.420 2.300 5.420 5.632 5.494 5.871 0.451 10 0 "[ . 1]" 1
64 1 6 ILE QG 1 6 ILE MG 3.060 . 3.060 2.190 2.137 2.242 . 0 0 "[ . 1]" 1
65 1 6 ILE QG 1 7 LYS H 4.690 . 4.690 4.243 4.079 4.336 . 0 0 "[ . 1]" 1
66 1 6 ILE QG 1 8 LEU H 5.330 . 5.330 4.685 4.532 4.923 . 0 0 "[ . 1]" 1
67 1 6 ILE MG 1 7 LYS H 3.570 . 3.570 2.647 2.374 3.972 0.402 9 0 "[ . 1]" 1
68 1 6 ILE MG 1 8 LEU H 3.610 . 3.610 2.067 1.801 3.051 . 0 0 "[ . 1]" 1
69 1 6 ILE MG 1 8 LEU HA 4.790 . 4.790 3.259 3.095 3.457 . 0 0 "[ . 1]" 1
70 1 6 ILE MG 1 11 PHE HB2 5.340 . 5.340 4.979 4.735 5.138 . 0 0 "[ . 1]" 1
71 1 6 ILE MG 1 11 PHE QD 5.070 . 5.070 5.291 5.087 5.422 0.352 5 0 "[ . 1]" 1
72 1 7 LYS H 1 7 LYS QB 3.130 . 3.130 2.525 2.354 3.246 0.116 9 0 "[ . 1]" 1
73 1 7 LYS H 1 7 LYS QD 3.530 . 3.530 3.698 3.561 3.954 0.424 9 0 "[ . 1]" 1
74 1 7 LYS H 1 7 LYS QE 6.000 . 6.000 4.322 4.047 4.947 . 0 0 "[ . 1]" 1
75 1 7 LYS H 1 7 LYS QG 3.490 . 3.490 2.127 1.858 2.459 . 0 0 "[ . 1]" 1
76 1 7 LYS H 1 8 LEU H 4.220 . 4.220 2.936 2.614 3.246 . 0 0 "[ . 1]" 1
77 1 8 LEU H 1 8 LEU HA 2.920 . 2.920 2.735 2.673 2.806 . 0 0 "[ . 1]" 1
78 1 8 LEU H 1 8 LEU HB2 3.170 . 3.170 3.490 3.476 3.506 0.336 8 0 "[ . 1]" 1
79 1 8 LEU H 1 8 LEU HG 3.490 . 3.490 1.896 1.743 2.214 0.057 9 0 "[ . 1]" 1
80 1 8 LEU H 1 9 PRO HD3 4.310 . 4.310 4.743 4.715 4.783 0.473 1 0 "[ . 1]" 1
81 1 8 LEU HA 1 8 LEU MD1 4.220 . 4.220 3.595 3.517 3.627 . 0 0 "[ . 1]" 1
82 1 8 LEU HA 1 9 PRO HD2 3.320 . 3.320 3.366 3.211 3.431 0.111 2 0 "[ . 1]" 1
83 1 8 LEU HA 1 9 PRO HD3 3.310 . 3.310 2.191 2.151 2.220 . 0 0 "[ . 1]" 1
84 1 8 LEU HA 1 11 PHE H 5.950 . 5.950 4.868 4.292 5.365 . 0 0 "[ . 1]" 1
85 1 8 LEU HB2 1 8 LEU QD 2.670 . 2.670 2.144 2.119 2.174 . 0 0 "[ . 1]" 1
86 1 8 LEU HB2 1 9 PRO HD2 4.310 . 4.310 2.291 2.189 2.373 . 0 0 "[ . 1]" 1
87 1 8 LEU HB2 1 9 PRO HD3 3.360 . 3.360 2.677 2.588 2.797 . 0 0 "[ . 1]" 1
88 1 8 LEU HB2 1 11 PHE HB2 6.000 . 6.000 2.411 2.361 2.452 . 0 0 "[ . 1]" 1
89 1 8 LEU HB3 1 9 PRO HA 6.000 . 6.000 6.002 5.915 6.043 0.043 6 0 "[ . 1]" 1
90 1 8 LEU HB3 1 9 PRO HD2 3.740 . 3.740 3.812 3.729 3.897 0.157 5 0 "[ . 1]" 1
91 1 8 LEU HB3 1 9 PRO HD3 3.570 . 3.570 3.534 3.318 3.752 0.182 6 0 "[ . 1]" 1
92 1 8 LEU HB3 1 11 PHE H 5.480 . 5.480 4.227 3.491 4.692 . 0 0 "[ . 1]" 1
93 1 8 LEU HB3 1 11 PHE HA 6.000 . 6.000 5.834 5.318 6.075 0.075 10 0 "[ . 1]" 1
94 1 8 LEU HB3 1 11 PHE HB2 5.920 . 5.920 3.486 3.102 3.683 . 0 0 "[ . 1]" 1
95 1 8 LEU HB3 1 11 PHE HB3 5.530 . 5.530 3.947 2.871 4.792 . 0 0 "[ . 1]" 1
96 1 8 LEU QD 1 9 PRO HA 5.060 . 5.060 3.512 3.376 3.607 . 0 0 "[ . 1]" 1
97 1 8 LEU QD 1 9 PRO HD2 3.840 . 3.840 3.048 2.668 3.448 . 0 0 "[ . 1]" 1
98 1 8 LEU QD 1 11 PHE H 5.610 . 5.610 2.072 1.779 2.395 0.021 10 0 "[ . 1]" 1
99 1 8 LEU QD 1 11 PHE HB2 3.950 . 3.950 2.818 2.273 3.273 . 0 0 "[ . 1]" 1
100 1 8 LEU QD 1 11 PHE HB3 4.320 . 4.320 2.294 2.234 2.356 . 0 0 "[ . 1]" 1
101 1 8 LEU QD 1 12 LEU H 4.040 . 4.040 2.610 1.859 3.326 . 0 0 "[ . 1]" 1
102 1 8 LEU QD 1 13 GLY HA3 4.670 . 4.670 4.589 4.196 4.959 0.289 3 0 "[ . 1]" 1
103 1 8 LEU MD1 1 9 PRO HB2 4.950 . 4.950 5.052 4.661 5.378 0.428 4 0 "[ . 1]" 1
104 1 8 LEU MD1 1 9 PRO HD3 4.480 . 4.480 3.937 3.676 4.167 . 0 0 "[ . 1]" 1
105 1 8 LEU MD1 1 11 PHE HB2 4.640 . 4.640 3.615 2.908 4.305 . 0 0 "[ . 1]" 1
106 1 8 LEU MD1 1 11 PHE HB3 4.930 . 4.930 3.724 3.398 4.090 . 0 0 "[ . 1]" 1
107 1 8 LEU MD1 1 12 LEU H 4.810 . 4.810 3.938 3.472 4.173 . 0 0 "[ . 1]" 1
108 1 8 LEU MD1 1 13 GLY HA3 6.000 . 6.000 4.929 4.485 5.195 . 0 0 "[ . 1]" 1
109 1 8 LEU MD2 1 9 PRO HD3 4.950 . 4.950 4.706 4.612 4.849 . 0 0 "[ . 1]" 1
110 1 8 LEU MD2 1 11 PHE HB2 4.640 . 4.640 2.953 2.373 3.521 . 0 0 "[ . 1]" 1
111 1 8 LEU MD2 1 11 PHE HB3 4.930 . 4.930 2.318 2.244 2.389 . 0 0 "[ . 1]" 1
112 1 8 LEU MD2 1 12 LEU H 4.810 . 4.810 2.688 1.862 3.500 . 0 0 "[ . 1]" 1
113 1 8 LEU HG 1 9 PRO HD3 5.000 2.300 5.000 5.133 5.041 5.210 0.210 1 0 "[ . 1]" 1
114 1 8 LEU HG 1 11 PHE HB2 6.000 . 6.000 4.997 4.663 5.301 . 0 0 "[ . 1]" 1
115 1 9 PRO HA 1 11 PHE H 6.000 . 6.000 4.861 4.700 4.953 . 0 0 "[ . 1]" 1
116 1 9 PRO HB2 1 11 PHE H 5.630 . 5.630 5.328 4.759 5.677 0.047 10 0 "[ . 1]" 1
117 1 9 PRO HD3 1 11 PHE H 5.630 . 5.630 4.095 3.517 4.731 . 0 0 "[ . 1]" 1
118 1 9 PRO HG2 1 11 PHE H 4.620 . 4.620 4.219 3.355 4.690 0.070 10 0 "[ . 1]" 1
119 1 9 PRO HG3 1 11 PHE QD 5.060 . 5.060 5.175 5.101 5.234 0.174 6 0 "[ . 1]" 1
120 1 11 PHE H 1 11 PHE HB2 3.490 . 3.490 2.335 2.254 2.476 . 0 0 "[ . 1]" 1
121 1 11 PHE H 1 11 PHE HB3 3.530 . 3.530 2.674 2.548 2.759 . 0 0 "[ . 1]" 1
122 1 11 PHE H 1 11 PHE QD 4.370 . 4.370 4.171 4.130 4.246 . 0 0 "[ . 1]" 1
123 1 11 PHE H 1 12 LEU H 3.820 . 3.820 3.155 2.949 3.346 . 0 0 "[ . 1]" 1
124 1 11 PHE HA 1 11 PHE HB3 2.840 . 2.840 3.030 3.024 3.039 0.199 9 0 "[ . 1]" 1
125 1 11 PHE HA 1 11 PHE QD 3.420 . 3.420 3.082 3.001 3.163 . 0 0 "[ . 1]" 1
126 1 11 PHE HA 1 12 LEU HA 5.450 . 5.450 4.721 4.682 4.748 . 0 0 "[ . 1]" 1
127 1 11 PHE HA 1 12 LEU QB 5.810 . 5.810 5.483 5.451 5.515 . 0 0 "[ . 1]" 1
128 1 11 PHE HA 1 13 GLY H 4.780 . 4.780 4.538 4.395 4.629 . 0 0 "[ . 1]" 1
129 1 11 PHE HA 1 14 GLY H 4.190 . 4.190 4.237 4.070 4.301 0.111 9 0 "[ . 1]" 1
130 1 11 PHE HA 1 15 ILE H 5.220 . 5.220 4.417 4.300 4.551 . 0 0 "[ . 1]" 1
131 1 11 PHE HB2 1 12 LEU H 4.320 . 4.320 3.374 3.298 3.445 . 0 0 "[ . 1]" 1
132 1 11 PHE HB2 1 13 GLY H 5.000 . 5.000 5.193 5.066 5.288 0.288 6 0 "[ . 1]" 1
133 1 11 PHE HB3 1 12 LEU H 5.420 . 5.420 1.847 1.765 1.921 0.035 10 0 "[ . 1]" 1
134 1 11 PHE HB3 1 13 GLY H 5.290 . 5.290 4.131 4.021 4.217 . 0 0 "[ . 1]" 1
135 1 11 PHE HB3 1 14 GLY H 6.000 . 6.000 5.703 5.475 5.935 . 0 0 "[ . 1]" 1
136 1 11 PHE HB3 1 15 ILE MD 6.000 . 6.000 4.254 4.141 4.440 . 0 0 "[ . 1]" 1
137 1 11 PHE QD 1 12 LEU H 6.000 . 6.000 2.635 2.584 2.727 . 0 0 "[ . 1]" 1
138 1 11 PHE QD 1 12 LEU HA 4.820 . 4.820 2.771 2.669 2.854 . 0 0 "[ . 1]" 1
139 1 11 PHE QD 1 12 LEU HB2 5.660 . 5.660 4.206 4.176 4.255 . 0 0 "[ . 1]" 1
140 1 11 PHE QD 1 12 LEU QB 4.870 . 4.870 3.853 3.814 3.890 . 0 0 "[ . 1]" 1
141 1 11 PHE QD 1 12 LEU HB3 5.660 . 5.660 4.471 4.408 4.544 . 0 0 "[ . 1]" 1
142 1 11 PHE QD 1 12 LEU QD 3.250 . 3.250 2.376 2.353 2.437 . 0 0 "[ . 1]" 1
143 1 11 PHE QD 1 15 ILE HB 6.000 . 6.000 3.781 3.542 3.955 . 0 0 "[ . 1]" 1
144 1 11 PHE QD 1 15 ILE MD 3.210 . 3.210 2.752 2.550 3.060 . 0 0 "[ . 1]" 1
145 1 11 PHE QD 1 15 ILE QG 6.000 . 6.000 4.510 4.434 4.575 . 0 0 "[ . 1]" 1
146 1 11 PHE QD 1 15 ILE MG 6.000 . 6.000 4.319 4.176 4.407 . 0 0 "[ . 1]" 1
147 1 11 PHE QD 1 16 VAL MG1 6.000 . 6.000 6.160 6.140 6.176 0.176 3 0 "[ . 1]" 1
148 1 11 PHE QD 1 16 VAL QG 5.250 . 5.250 5.501 5.486 5.540 0.290 3 0 "[ . 1]" 1
149 1 11 PHE QD 1 16 VAL MG2 6.000 . 6.000 6.190 6.159 6.264 0.264 3 0 "[ . 1]" 1
150 1 12 LEU H 1 12 LEU HB2 3.920 . 3.920 2.425 2.351 2.471 . 0 0 "[ . 1]" 1
151 1 12 LEU H 1 12 LEU QB 3.340 . 3.340 2.388 2.320 2.431 . 0 0 "[ . 1]" 1
152 1 12 LEU H 1 12 LEU HB3 3.920 . 3.920 3.582 3.548 3.619 . 0 0 "[ . 1]" 1
153 1 12 LEU H 1 13 GLY H 3.240 . 3.240 2.552 2.514 2.586 . 0 0 "[ . 1]" 1
154 1 12 LEU H 1 14 GLY H 5.730 . 5.730 4.598 4.439 4.795 . 0 0 "[ . 1]" 1
155 1 12 LEU HA 1 12 LEU QD 3.250 . 3.250 2.221 2.202 2.230 . 0 0 "[ . 1]" 1
156 1 12 LEU HA 1 12 LEU HG 4.030 . 4.030 2.986 2.957 3.021 . 0 0 "[ . 1]" 1
157 1 12 LEU HA 1 15 ILE HB 3.260 . 3.260 2.460 2.420 2.557 . 0 0 "[ . 1]" 1
158 1 12 LEU HA 1 15 ILE MD 3.160 . 3.160 3.412 3.331 3.549 0.389 3 0 "[ . 1]" 1
159 1 12 LEU HA 1 15 ILE QG 4.700 . 4.700 4.322 4.210 4.679 . 0 0 "[ . 1]" 1
160 1 12 LEU HA 1 15 ILE MG 3.520 . 3.520 3.674 3.623 3.713 0.193 5 0 "[ . 1]" 1
161 1 12 LEU HA 1 16 VAL H 3.820 . 3.820 2.587 2.555 2.650 . 0 0 "[ . 1]" 1
162 1 12 LEU HA 1 16 VAL HB 4.380 . 4.380 2.913 2.856 2.985 . 0 0 "[ . 1]" 1
163 1 12 LEU HA 1 16 VAL QG 3.800 . 3.800 3.681 3.641 3.736 . 0 0 "[ . 1]" 1
164 1 12 LEU HA 1 17 ARG H 5.770 . 5.770 5.240 5.139 5.405 . 0 0 "[ . 1]" 1
165 1 12 LEU QB 1 13 GLY H 3.230 . 3.230 2.592 2.545 2.672 . 0 0 "[ . 1]" 1
166 1 12 LEU QB 1 16 VAL QG 1.570 . 1.570 2.708 2.654 2.786 1.216 3 10 [-*+*******] 1
167 1 12 LEU HB2 1 13 GLY H 3.890 . 3.890 2.650 2.598 2.738 . 0 0 "[ . 1]" 1
168 1 12 LEU HB3 1 12 LEU MD1 3.520 . 3.520 2.446 2.425 2.463 . 0 0 "[ . 1]" 1
169 1 12 LEU HB3 1 13 GLY H 3.890 . 3.890 3.670 3.635 3.726 . 0 0 "[ . 1]" 1
170 1 12 LEU HB3 1 16 VAL MG1 3.520 . 3.520 2.970 2.867 3.127 . 0 0 "[ . 1]" 1
171 1 12 LEU HB3 1 16 VAL MG2 3.520 . 3.520 3.348 3.307 3.386 . 0 0 "[ . 1]" 1
172 1 12 LEU QD 1 13 GLY HA3 5.880 . 5.880 5.610 5.580 5.655 . 0 0 "[ . 1]" 1
173 1 12 LEU QD 1 16 VAL H 5.040 . 5.040 3.758 3.647 3.828 . 0 0 "[ . 1]" 1
174 1 12 LEU HG 1 15 ILE HB 6.000 . 6.000 5.135 5.059 5.208 . 0 0 "[ . 1]" 1
175 1 12 LEU HG 1 16 VAL H 5.400 . 5.400 5.495 5.443 5.543 0.143 4 0 "[ . 1]" 1
176 1 13 GLY H 1 13 GLY HA2 2.780 . 2.780 2.750 2.739 2.759 . 0 0 "[ . 1]" 1
177 1 13 GLY H 1 14 GLY H 3.280 . 3.280 3.023 2.881 3.096 . 0 0 "[ . 1]" 1
178 1 13 GLY H 1 15 ILE H 4.140 . 4.140 4.263 4.204 4.374 0.234 3 0 "[ . 1]" 1
179 1 13 GLY H 1 15 ILE HB 5.300 . 5.300 5.094 5.000 5.312 0.012 3 0 "[ . 1]" 1
180 1 13 GLY H 1 16 VAL HB 4.640 . 4.640 4.833 4.811 4.870 0.230 4 0 "[ . 1]" 1
181 1 13 GLY H 1 16 VAL QG 4.640 . 4.640 4.079 4.032 4.135 . 0 0 "[ . 1]" 1
182 1 13 GLY HA2 1 16 VAL QG 4.180 . 4.180 2.826 2.771 2.892 . 0 0 "[ . 1]" 1
183 1 13 GLY HA3 1 14 GLY H 3.570 . 3.570 2.733 2.692 2.793 . 0 0 "[ . 1]" 1
184 1 13 GLY HA3 1 16 VAL H 5.210 . 5.210 5.331 5.283 5.365 0.155 10 0 "[ . 1]" 1
185 1 13 GLY HA3 1 16 VAL QG 4.130 . 4.130 4.165 4.122 4.201 0.071 4 0 "[ . 1]" 1
186 1 14 GLY H 1 14 GLY QA 2.590 . 2.590 2.238 2.227 2.245 . 0 0 "[ . 1]" 1
187 1 14 GLY H 1 15 ILE H 3.260 . 3.260 2.447 2.406 2.484 . 0 0 "[ . 1]" 1
188 1 14 GLY H 1 15 ILE HB 4.590 . 4.590 4.497 4.413 4.577 . 0 0 "[ . 1]" 1
189 1 14 GLY H 1 15 ILE MD 5.160 . 5.160 4.638 3.381 4.842 . 0 0 "[ . 1]" 1
190 1 14 GLY H 1 15 ILE QG 5.940 . 5.940 4.136 3.945 5.276 . 0 0 "[ . 1]" 1
191 1 14 GLY H 1 16 VAL HB 5.790 . 5.790 5.754 5.538 5.852 0.062 6 0 "[ . 1]" 1
192 1 14 GLY H 1 16 VAL QG 5.750 . 5.750 4.600 4.454 4.690 . 0 0 "[ . 1]" 1
193 1 14 GLY QA 1 15 ILE H 3.240 . 3.240 2.695 2.633 2.723 . 0 0 "[ . 1]" 1
194 1 14 GLY QA 1 15 ILE MG 6.000 . 6.000 5.297 5.288 5.316 . 0 0 "[ . 1]" 1
195 1 14 GLY QA 1 16 VAL H 4.730 . 4.730 4.568 4.423 4.661 . 0 0 "[ . 1]" 1
196 1 14 GLY QA 1 17 ARG QB 3.490 . 3.490 3.187 3.022 3.477 . 0 0 "[ . 1]" 1
197 1 15 ILE H 1 15 ILE HB 3.070 . 3.070 2.356 2.309 2.377 . 0 0 "[ . 1]" 1
198 1 15 ILE H 1 15 ILE MD 4.000 . 4.000 3.250 1.924 3.434 . 0 0 "[ . 1]" 1
199 1 15 ILE H 1 15 ILE QG 3.560 . 3.560 2.328 2.211 3.236 . 0 0 "[ . 1]" 1
200 1 15 ILE H 1 15 ILE MG 3.780 . 3.780 3.751 3.729 3.761 . 0 0 "[ . 1]" 1
201 1 15 ILE H 1 16 VAL H 3.150 . 3.150 2.735 2.710 2.759 . 0 0 "[ . 1]" 1
202 1 15 ILE H 1 16 VAL HA 5.640 . 5.640 5.291 5.276 5.312 . 0 0 "[ . 1]" 1
203 1 15 ILE H 1 16 VAL HB 4.890 . 4.890 4.778 4.725 4.854 . 0 0 "[ . 1]" 1
204 1 15 ILE H 1 16 VAL QG 4.130 . 4.130 4.323 4.297 4.377 0.247 3 0 "[ . 1]" 1
205 1 15 ILE H 1 17 ARG H 4.160 . 4.160 4.001 3.896 4.181 0.021 3 0 "[ . 1]" 1
206 1 15 ILE H 1 18 ALA H 4.700 . 4.700 4.800 4.702 4.919 0.219 3 0 "[ . 1]" 1
207 1 15 ILE H 1 18 ALA MB 5.570 . 5.570 4.881 4.755 5.010 . 0 0 "[ . 1]" 1
208 1 15 ILE HA 1 15 ILE QG 3.270 . 3.270 2.411 2.324 2.432 . 0 0 "[ . 1]" 1
209 1 15 ILE HA 1 15 ILE MG 2.840 . 2.840 2.460 2.437 2.541 . 0 0 "[ . 1]" 1
210 1 15 ILE HA 1 17 ARG H 5.160 . 5.160 4.152 4.084 4.203 . 0 0 "[ . 1]" 1
211 1 15 ILE HA 1 18 ALA H 3.490 . 3.490 3.317 3.213 3.379 . 0 0 "[ . 1]" 1
212 1 15 ILE HA 1 18 ALA HA 5.640 . 5.640 5.278 5.186 5.400 . 0 0 "[ . 1]" 1
213 1 15 ILE HA 1 18 ALA MB 2.870 . 2.870 2.698 2.600 2.844 . 0 0 "[ . 1]" 1
214 1 15 ILE HA 1 19 MET H 4.240 . 4.240 4.515 4.465 4.590 0.350 2 0 "[ . 1]" 1
215 1 15 ILE HA 1 19 MET ME 5.410 . 5.410 4.468 4.121 5.117 . 0 0 "[ . 1]" 1
216 1 15 ILE HA 1 19 MET QG 5.480 . 5.480 4.415 4.368 4.461 . 0 0 "[ . 1]" 1
217 1 15 ILE HB 1 15 ILE MD 3.050 . 3.050 2.312 2.277 2.320 . 0 0 "[ . 1]" 1
218 1 15 ILE HB 1 16 VAL H 3.170 . 3.170 2.378 2.271 2.670 . 0 0 "[ . 1]" 1
219 1 15 ILE HB 1 16 VAL QG 4.810 . 4.810 4.371 4.307 4.558 . 0 0 "[ . 1]" 1
220 1 15 ILE MD 1 16 VAL H 5.360 . 5.360 4.253 4.029 4.354 . 0 0 "[ . 1]" 1
221 1 15 ILE MD 1 19 MET QG 5.810 . 5.810 5.531 5.454 5.869 0.059 3 0 "[ . 1]" 1
222 1 15 ILE QG 1 16 VAL H 5.350 . 5.350 4.114 4.023 4.555 . 0 0 "[ . 1]" 1
223 1 15 ILE QG 1 18 ALA MB 4.240 . 4.240 4.174 3.946 4.336 0.096 2 0 "[ . 1]" 1
224 1 15 ILE MG 1 16 VAL H 3.020 . 3.020 3.086 3.034 3.141 0.121 4 0 "[ . 1]" 1
225 1 15 ILE MG 1 16 VAL HA 3.690 . 3.690 3.154 3.082 3.190 . 0 0 "[ . 1]" 1
226 1 15 ILE MG 1 18 ALA H 4.540 . 4.540 4.359 4.202 4.435 . 0 0 "[ . 1]" 1
227 1 15 ILE MG 1 18 ALA HA 6.000 . 6.000 5.907 5.688 6.017 0.017 10 0 "[ . 1]" 1
228 1 15 ILE MG 1 18 ALA MB 3.550 . 3.550 3.248 3.002 3.368 . 0 0 "[ . 1]" 1
229 1 15 ILE MG 1 19 MET HA 5.580 . 5.580 5.314 5.067 5.480 . 0 0 "[ . 1]" 1
230 1 15 ILE MG 1 19 MET HB2 4.930 . 4.930 4.969 4.832 5.017 0.087 10 0 "[ . 1]" 1
231 1 15 ILE MG 1 19 MET HG2 3.540 . 3.540 2.988 2.831 3.087 . 0 0 "[ . 1]" 1
232 1 15 ILE MG 1 19 MET QG 3.030 . 3.030 2.822 2.690 2.897 . 0 0 "[ . 1]" 1
233 1 15 ILE MG 1 19 MET HG3 3.540 . 3.540 3.471 3.357 3.510 . 0 0 "[ . 1]" 1
234 1 16 VAL H 1 16 VAL HB 2.910 . 2.910 2.215 2.189 2.251 . 0 0 "[ . 1]" 1
235 1 16 VAL H 1 16 VAL QG 2.840 . 2.840 2.692 2.641 2.735 . 0 0 "[ . 1]" 1
236 1 16 VAL H 1 17 ARG H 3.310 . 3.310 2.793 2.745 2.845 . 0 0 "[ . 1]" 1
237 1 16 VAL H 1 17 ARG QB 4.770 . 4.770 4.620 4.431 4.854 0.084 9 0 "[ . 1]" 1
238 1 16 VAL HA 1 16 VAL MG1 3.210 . 3.210 3.246 3.236 3.254 0.044 6 0 "[ . 1]" 1
239 1 16 VAL HA 1 16 VAL QG 2.480 . 2.480 2.210 2.203 2.217 . 0 0 "[ . 1]" 1
240 1 16 VAL HA 1 16 VAL MG2 3.210 . 3.210 2.249 2.242 2.256 . 0 0 "[ . 1]" 1
241 1 16 VAL HA 1 18 ALA H 4.640 . 4.640 4.074 4.039 4.123 . 0 0 "[ . 1]" 1
242 1 16 VAL HA 1 18 ALA MB 5.260 . 5.260 4.500 4.470 4.534 . 0 0 "[ . 1]" 1
243 1 16 VAL HA 1 19 MET H 3.790 . 3.790 3.089 3.056 3.144 . 0 0 "[ . 1]" 1
244 1 16 VAL HA 1 19 MET HA 4.940 . 4.940 5.055 5.018 5.107 0.167 6 0 "[ . 1]" 1
245 1 16 VAL HA 1 19 MET HB2 4.810 . 4.810 2.917 2.843 2.983 . 0 0 "[ . 1]" 1
246 1 16 VAL HA 1 19 MET ME 3.300 . 3.300 3.647 3.620 3.670 0.370 3 0 "[ . 1]" 1
247 1 16 VAL HA 1 19 MET HG2 4.590 . 4.590 2.417 2.400 2.437 . 0 0 "[ . 1]" 1
248 1 16 VAL HA 1 19 MET QG 3.880 . 3.880 2.168 2.162 2.175 . 0 0 "[ . 1]" 1
249 1 16 VAL HA 1 19 MET HG3 4.590 . 4.590 2.450 2.431 2.488 . 0 0 "[ . 1]" 1
250 1 16 VAL HA 1 20 LEU H 4.550 . 4.550 4.270 4.219 4.314 . 0 0 "[ . 1]" 1
251 1 16 VAL HA 1 20 LEU HG 4.920 . 4.920 4.506 4.461 4.545 . 0 0 "[ . 1]" 1
252 1 16 VAL HB 1 17 ARG H 3.870 . 3.870 3.846 3.784 3.891 0.021 9 0 "[ . 1]" 1
253 1 16 VAL HB 1 17 ARG HA 6.000 . 6.000 5.658 5.594 5.689 . 0 0 "[ . 1]" 1
254 1 16 VAL HB 1 17 ARG QB 5.840 . 5.840 5.618 5.272 5.948 0.108 9 0 "[ . 1]" 1
255 1 16 VAL HB 1 20 LEU HG 6.000 . 6.000 5.856 5.712 5.946 . 0 0 "[ . 1]" 1
256 1 16 VAL QG 1 17 ARG H 3.640 . 3.640 2.199 2.154 2.283 . 0 0 "[ . 1]" 1
257 1 16 VAL QG 1 17 ARG HA 3.640 . 3.640 3.158 3.078 3.188 . 0 0 "[ . 1]" 1
258 1 16 VAL QG 1 17 ARG QD 4.230 . 4.230 4.011 3.398 4.699 0.469 10 0 "[ . 1]" 1
259 1 16 VAL QG 1 18 ALA H 5.920 . 5.920 4.130 4.087 4.195 . 0 0 "[ . 1]" 1
260 1 16 VAL QG 1 19 MET H 5.460 . 5.460 4.081 4.056 4.114 . 0 0 "[ . 1]" 1
261 1 16 VAL QG 1 19 MET QG 2.740 . 2.740 2.973 2.939 3.018 0.278 6 0 "[ . 1]" 1
262 1 16 VAL QG 1 20 LEU HG 2.930 . 2.930 3.047 2.966 3.113 0.183 6 0 "[ . 1]" 1
263 1 16 VAL MG1 1 17 ARG H 4.190 . 4.190 2.207 2.161 2.293 . 0 0 "[ . 1]" 1
264 1 16 VAL MG1 1 17 ARG QB 5.510 . 5.510 3.412 2.988 3.755 . 0 0 "[ . 1]" 1
265 1 16 VAL MG1 1 19 MET HG2 5.160 . 5.160 5.077 5.059 5.104 . 0 0 "[ . 1]" 1
266 1 16 VAL MG1 1 19 MET HG3 5.160 . 5.160 5.122 5.087 5.159 . 0 0 "[ . 1]" 1
267 1 16 VAL MG2 1 17 ARG H 4.190 . 4.190 4.148 4.105 4.206 0.016 7 0 "[ . 1]" 1
268 1 16 VAL MG2 1 17 ARG QB 5.510 . 5.510 5.308 5.067 5.501 . 0 0 "[ . 1]" 1
269 1 16 VAL MG2 1 19 MET HG2 5.160 . 5.160 3.933 3.900 3.971 . 0 0 "[ . 1]" 1
270 1 16 VAL MG2 1 19 MET HG3 5.160 . 5.160 3.131 3.088 3.187 . 0 0 "[ . 1]" 1
271 1 17 ARG H 1 17 ARG QB 3.030 . 3.030 2.273 2.183 2.388 . 0 0 "[ . 1]" 1
272 1 17 ARG H 1 17 ARG QD 4.470 . 4.470 4.162 3.788 4.582 0.112 10 0 "[ . 1]" 1
273 1 17 ARG H 1 17 ARG HG2 4.300 . 4.300 3.708 2.440 4.565 0.265 2 0 "[ . 1]" 1
274 1 17 ARG H 1 17 ARG HG3 4.300 . 4.300 3.742 2.375 4.414 0.114 7 0 "[ . 1]" 1
275 1 17 ARG H 1 18 ALA H 3.560 . 3.560 2.474 2.434 2.534 . 0 0 "[ . 1]" 1
276 1 17 ARG H 1 18 ALA HA 5.000 . 5.000 5.136 5.100 5.176 0.176 2 0 "[ . 1]" 1
277 1 17 ARG H 1 18 ALA MB 4.560 . 4.560 4.180 4.128 4.238 . 0 0 "[ . 1]" 1
278 1 17 ARG HA 1 17 ARG QB 2.600 . 2.600 2.401 2.359 2.437 . 0 0 "[ . 1]" 1
279 1 17 ARG HA 1 17 ARG HG2 3.700 . 3.700 3.082 2.453 3.786 0.086 7 0 "[ . 1]" 1
280 1 17 ARG HA 1 17 ARG QG 3.030 . 3.030 2.656 2.351 3.022 . 0 0 "[ . 1]" 1
281 1 17 ARG HA 1 17 ARG HG3 3.700 . 3.700 3.158 2.449 3.778 0.078 4 0 "[ . 1]" 1
282 1 17 ARG HA 1 18 ALA H 3.300 . 3.300 3.502 3.490 3.515 0.215 3 0 "[ . 1]" 1
283 1 17 ARG HA 1 18 ALA HA 4.840 . 4.840 4.808 4.798 4.817 . 0 0 "[ . 1]" 1
284 1 17 ARG HA 1 20 LEU H 4.160 . 4.160 3.396 3.344 3.454 . 0 0 "[ . 1]" 1
285 1 17 ARG HA 1 20 LEU HB3 4.090 . 4.090 4.318 4.259 4.343 0.253 7 0 "[ . 1]" 1
286 1 17 ARG HA 1 20 LEU QD 4.360 . 4.360 2.558 2.467 2.636 . 0 0 "[ . 1]" 1
287 1 17 ARG HA 1 20 LEU HG 5.170 . 5.170 3.471 3.352 3.597 . 0 0 "[ . 1]" 1
288 1 17 ARG QB 1 18 ALA H 2.950 . 2.950 2.615 2.530 2.685 . 0 0 "[ . 1]" 1
289 1 17 ARG QB 1 18 ALA HA 4.050 . 4.050 4.045 3.928 4.176 0.126 2 0 "[ . 1]" 1
290 1 17 ARG QB 1 20 LEU QD 5.920 . 5.920 4.133 3.949 4.291 . 0 0 "[ . 1]" 1
291 1 17 ARG QD 1 18 ALA MB 6.000 . 6.000 5.801 5.260 6.231 0.231 4 0 "[ . 1]" 1
292 1 18 ALA H 1 18 ALA MB 2.610 . 2.610 2.233 2.206 2.261 . 0 0 "[ . 1]" 1
293 1 18 ALA H 1 19 MET H 3.020 . 3.020 2.594 2.575 2.620 . 0 0 "[ . 1]" 1
294 1 18 ALA H 1 19 MET QG 5.330 . 5.330 3.908 3.881 3.952 . 0 0 "[ . 1]" 1
295 1 18 ALA HA 1 21 GLY H 3.890 . 3.890 3.350 3.261 3.502 . 0 0 "[ . 1]" 1
296 1 18 ALA HA 1 21 GLY QA 4.310 . 4.310 3.456 3.267 3.855 . 0 0 "[ . 1]" 1
297 1 18 ALA MB 1 19 MET H 3.130 . 3.130 2.563 2.537 2.582 . 0 0 "[ . 1]" 1
298 1 18 ALA MB 1 19 MET HA 4.780 . 4.780 3.815 3.805 3.821 . 0 0 "[ . 1]" 1
299 1 18 ALA MB 1 19 MET HB2 4.630 . 4.630 4.768 4.753 4.781 0.151 7 0 "[ . 1]" 1
300 1 18 ALA MB 1 19 MET HG2 4.640 . 4.640 3.228 3.188 3.251 . 0 0 "[ . 1]" 1
301 1 18 ALA MB 1 19 MET QG 3.830 . 3.830 3.181 3.142 3.203 . 0 0 "[ . 1]" 1
302 1 18 ALA MB 1 19 MET HG3 4.640 . 4.640 4.794 4.756 4.816 0.176 7 0 "[ . 1]" 1
303 1 18 ALA MB 1 20 LEU H 5.120 . 5.120 4.603 4.574 4.631 . 0 0 "[ . 1]" 1
304 1 18 ALA MB 1 21 GLY H 5.540 . 5.540 4.552 4.478 4.683 . 0 0 "[ . 1]" 1
305 1 18 ALA MB 1 22 SER QB 5.610 . 5.610 4.752 4.003 5.152 . 0 0 "[ . 1]" 1
306 1 19 MET H 1 19 MET HB2 3.580 . 3.580 2.607 2.595 2.622 . 0 0 "[ . 1]" 1
307 1 19 MET H 1 19 MET ME 4.270 . 4.270 3.974 3.789 4.317 0.047 3 0 "[ . 1]" 1
308 1 19 MET H 1 19 MET HG2 3.790 . 3.790 1.958 1.942 1.980 . 0 0 "[ . 1]" 1
309 1 19 MET H 1 19 MET QG 3.180 . 3.180 1.947 1.931 1.968 . 0 0 "[ . 1]" 1
310 1 19 MET H 1 19 MET HG3 3.790 . 3.790 3.416 3.395 3.429 . 0 0 "[ . 1]" 1
311 1 19 MET HA 1 19 MET ME 4.950 . 4.950 4.067 3.930 4.269 . 0 0 "[ . 1]" 1
312 1 19 MET HA 1 19 MET HG2 3.780 . 3.780 3.043 3.024 3.056 . 0 0 "[ . 1]" 1
313 1 19 MET HA 1 19 MET QG 2.940 . 2.940 2.928 2.913 2.939 . 0 0 "[ . 1]" 1
314 1 19 MET HA 1 19 MET HG3 3.780 . 3.780 3.810 3.800 3.819 0.039 3 0 "[ . 1]" 1
315 1 19 MET HA 1 20 LEU QD 5.830 . 5.830 5.082 5.054 5.107 . 0 0 "[ . 1]" 1
316 1 19 MET HA 1 22 SER H 3.620 . 3.620 3.650 3.613 3.696 0.076 6 0 "[ . 1]" 1
317 1 19 MET HA 1 22 SER QB 3.750 . 3.750 2.934 2.805 3.143 . 0 0 "[ . 1]" 1
318 1 19 MET HB2 1 20 LEU H 3.850 . 3.850 2.352 2.284 2.458 . 0 0 "[ . 1]" 1
319 1 19 MET HB2 1 20 LEU HA 5.520 . 5.520 4.156 4.135 4.192 . 0 0 "[ . 1]" 1
320 1 19 MET HB2 1 20 LEU QD 5.120 . 5.120 3.496 3.458 3.525 . 0 0 "[ . 1]" 1
321 1 19 MET HB2 1 20 LEU HG 4.980 . 4.980 3.004 2.908 3.118 . 0 0 "[ . 1]" 1
322 1 19 MET HB2 1 21 GLY H 5.830 . 5.830 4.813 4.706 4.995 . 0 0 "[ . 1]" 1
323 1 19 MET HB3 1 20 LEU HA 5.140 . 5.140 4.495 4.475 4.516 . 0 0 "[ . 1]" 1
324 1 19 MET HB3 1 20 LEU QD 3.790 . 3.790 4.024 3.967 4.070 0.280 2 0 "[ . 1]" 1
325 1 19 MET HB3 1 20 LEU HG 4.590 . 4.590 4.352 4.245 4.491 . 0 0 "[ . 1]" 1
326 1 19 MET HB3 1 21 GLY H 6.000 . 6.000 5.633 5.572 5.742 . 0 0 "[ . 1]" 1
327 1 19 MET ME 1 19 MET QG 3.500 . 3.500 2.133 2.106 2.159 . 0 0 "[ . 1]" 1
328 1 19 MET QG 1 20 LEU H 4.460 . 4.460 3.771 3.725 3.823 . 0 0 "[ . 1]" 1
329 1 19 MET QG 1 20 LEU HG 5.460 . 5.460 4.627 4.543 4.708 . 0 0 "[ . 1]" 1
330 1 19 MET QG 1 21 GLY H 5.730 . 5.730 5.515 5.425 5.679 . 0 0 "[ . 1]" 1
331 1 19 MET HG2 1 20 LEU H 5.290 . 5.290 4.006 3.961 4.050 . 0 0 "[ . 1]" 1
332 1 19 MET HG3 1 20 LEU H 5.290 . 5.290 4.599 4.530 4.691 . 0 0 "[ . 1]" 1
333 1 20 LEU H 1 20 LEU QD 3.850 . 3.850 3.063 3.049 3.076 . 0 0 "[ . 1]" 1
334 1 20 LEU H 1 20 LEU HG 2.980 . 2.980 2.210 2.188 2.230 . 0 0 "[ . 1]" 1
335 1 20 LEU H 1 21 GLY H 3.310 . 3.310 2.608 2.558 2.696 . 0 0 "[ . 1]" 1
336 1 20 LEU HA 1 20 LEU MD1 3.980 . 3.980 3.846 3.839 3.853 . 0 0 "[ . 1]" 1
337 1 20 LEU HA 1 20 LEU QD 2.540 . 2.540 2.168 2.158 2.179 . 0 0 "[ . 1]" 1
338 1 20 LEU HA 1 20 LEU MD2 3.980 . 3.980 2.180 2.170 2.191 . 0 0 "[ . 1]" 1
339 1 20 LEU HA 1 20 LEU HG 3.400 . 3.400 3.064 3.036 3.091 . 0 0 "[ . 1]" 1
340 1 20 LEU HA 1 21 GLY QA 4.550 . 4.550 4.487 4.462 4.500 . 0 0 "[ . 1]" 1
341 1 20 LEU HA 1 22 SER H 3.860 . 3.860 3.883 3.733 3.994 0.134 4 0 "[ . 1]" 1
342 1 20 LEU HA 1 23 PHE H 5.020 . 5.020 3.163 3.056 3.571 . 0 0 "[ . 1]" 1
343 1 20 LEU HA 1 23 PHE HB2 5.600 . 5.600 2.771 2.458 3.316 . 0 0 "[ . 1]" 1
344 1 20 LEU HA 1 23 PHE QD 4.140 . 4.140 4.209 4.117 4.293 0.153 9 0 "[ . 1]" 1
345 1 20 LEU HA 1 24 ARG H 4.590 . 4.590 3.857 3.041 4.568 . 0 0 "[ . 1]" 1
346 1 20 LEU HB2 1 21 GLY H 4.110 . 4.110 2.552 2.521 2.591 . 0 0 "[ . 1]" 1
347 1 20 LEU HB3 1 20 LEU QD 2.810 . 2.810 2.132 2.127 2.134 . 0 0 "[ . 1]" 1
348 1 20 LEU HB3 1 21 GLY H 3.460 . 3.460 3.582 3.567 3.613 0.153 10 0 "[ . 1]" 1
349 1 20 LEU HB3 1 22 SER H 5.090 . 5.090 5.203 5.098 5.279 0.189 4 0 "[ . 1]" 1
350 1 20 LEU HB3 1 23 PHE H 6.000 . 6.000 5.101 4.936 5.382 . 0 0 "[ . 1]" 1
351 1 20 LEU QD 1 21 GLY H 4.850 . 4.850 4.080 4.055 4.111 . 0 0 "[ . 1]" 1
352 1 20 LEU QD 1 21 GLY QA 5.920 . 5.920 4.762 4.737 4.777 . 0 0 "[ . 1]" 1
353 1 20 LEU QD 1 22 SER H 5.750 . 5.750 5.080 4.996 5.154 . 0 0 "[ . 1]" 1
354 1 20 LEU QD 1 23 PHE HB2 5.360 . 5.360 3.664 3.452 4.045 . 0 0 "[ . 1]" 1
355 1 20 LEU QD 1 23 PHE QD 4.620 . 4.620 3.925 3.665 4.414 . 0 0 "[ . 1]" 1
356 1 20 LEU MD1 1 21 GLY H 5.670 . 5.670 4.491 4.451 4.534 . 0 0 "[ . 1]" 1
357 1 20 LEU MD2 1 21 GLY H 5.670 . 5.670 4.682 4.663 4.707 . 0 0 "[ . 1]" 1
358 1 21 GLY H 1 21 GLY QA 2.640 . 2.640 2.208 2.204 2.215 . 0 0 "[ . 1]" 1
359 1 21 GLY H 1 22 SER H 3.320 . 3.320 2.614 2.587 2.660 . 0 0 "[ . 1]" 1
360 1 21 GLY QA 1 22 SER H 3.040 . 3.040 2.826 2.768 2.948 . 0 0 "[ . 1]" 1
361 1 21 GLY QA 1 23 PHE H 4.750 . 4.750 4.072 3.905 4.328 . 0 0 "[ . 1]" 1
362 1 21 GLY QA 1 24 ARG H 5.110 . 5.110 3.796 3.409 4.319 . 0 0 "[ . 1]" 1
363 1 21 GLY QA 1 24 ARG QD 5.470 . 5.470 4.005 2.748 4.644 . 0 0 "[ . 1]" 1
364 1 21 GLY QA 1 24 ARG HG2 4.900 . 4.900 3.110 2.472 3.583 . 0 0 "[ . 1]" 1
365 1 21 GLY QA 1 24 ARG HG3 4.860 . 4.860 4.045 2.854 4.969 0.109 2 0 "[ . 1]" 1
366 1 22 SER H 1 22 SER QB 2.940 . 2.940 2.397 2.260 2.468 . 0 0 "[ . 1]" 1
367 1 22 SER H 1 23 PHE HB2 6.000 . 6.000 4.235 3.768 4.570 . 0 0 "[ . 1]" 1
368 1 22 SER H 1 23 PHE HB3 4.760 . 4.760 4.710 4.495 5.108 0.348 6 0 "[ . 1]" 1
369 1 22 SER H 1 24 ARG QD 6.000 . 6.000 5.495 5.144 6.099 0.099 9 0 "[ . 1]" 1
370 1 22 SER H 1 24 ARG HG2 4.720 . 4.720 4.645 4.343 4.811 0.091 8 0 "[ . 1]" 1
371 1 22 SER QB 1 23 PHE HA 4.110 . 4.110 3.902 3.811 4.182 0.072 6 0 "[ . 1]" 1
372 1 22 SER QB 1 23 PHE QD 4.510 . 4.510 4.637 3.949 4.808 0.298 7 0 "[ . 1]" 1
373 1 23 PHE H 1 23 PHE HB2 3.570 . 3.570 2.244 2.083 2.310 . 0 0 "[ . 1]" 1
374 1 23 PHE H 1 23 PHE HB3 3.200 . 3.200 2.748 2.590 3.240 0.040 6 0 "[ . 1]" 1
375 1 23 PHE H 1 23 PHE QD 3.710 . 3.710 3.956 3.551 4.048 0.338 3 0 "[ . 1]" 1
376 1 23 PHE H 1 24 ARG HG2 4.120 . 4.120 4.286 3.814 4.473 0.353 6 0 "[ . 1]" 1
377 1 23 PHE HA 1 23 PHE HB2 2.950 . 2.950 2.625 2.541 2.931 . 0 0 "[ . 1]" 1
378 1 23 PHE HA 1 23 PHE HB3 2.980 . 2.980 3.027 2.902 3.044 0.064 10 0 "[ . 1]" 1
379 1 23 PHE HA 1 23 PHE QD 3.000 . 3.000 2.521 2.415 2.915 . 0 0 "[ . 1]" 1
380 1 23 PHE HA 1 24 ARG HG2 5.740 . 5.740 5.326 4.227 5.654 . 0 0 "[ . 1]" 1
381 1 23 PHE HB2 1 24 ARG H 3.660 . 3.660 3.529 3.018 3.672 0.012 9 0 "[ . 1]" 1
382 1 23 PHE HB3 1 24 ARG H 3.800 . 3.800 2.426 1.890 2.875 . 0 0 "[ . 1]" 1
383 1 24 ARG H 1 24 ARG HB3 3.720 . 3.720 3.662 2.785 3.935 0.215 6 0 "[ . 1]" 1
384 1 24 ARG H 1 24 ARG HG2 3.970 . 3.970 2.639 1.883 3.016 . 0 0 "[ . 1]" 1
385 1 24 ARG H 1 24 ARG HG3 3.830 . 3.830 2.937 2.649 3.922 0.092 2 0 "[ . 1]" 1
386 1 24 ARG HB2 1 24 ARG HG3 2.580 . 2.580 2.443 2.416 2.521 . 0 0 "[ . 1]" 1
387 1 24 ARG HB3 1 24 ARG QD 3.210 . 3.210 2.649 2.351 3.029 . 0 0 "[ . 1]" 1
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