NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653338 |
7d13   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7d13
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 351
_Distance_constraint_stats_list.Viol_count 118
_Distance_constraint_stats_list.Viol_total 20.568
_Distance_constraint_stats_list.Viol_max 0.032
_Distance_constraint_stats_list.Viol_rms 0.0018
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0087
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.000 0.000 6 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 THR 0.001 0.000 6 0 "[ . 1 . 2]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLN 0.001 0.000 6 0 "[ . 1 . 2]"
1 9 ALA 0.813 0.032 14 0 "[ . 1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 0.138 0.026 18 0 "[ . 1 . 2]"
1 12 GLN 0.953 0.032 14 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLU 0.005 0.003 11 0 "[ . 1 . 2]"
1 15 ARG 0.007 0.005 14 0 "[ . 1 . 2]"
1 16 LEU 0.014 0.005 14 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.001 0.001 7 0 "[ . 1 . 2]"
1 21 SER 0.001 0.001 4 0 "[ . 1 . 2]"
1 22 ASP 0.001 0.001 7 0 "[ . 1 . 2]"
1 23 LEU 0.001 0.001 4 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 0.012 0.006 14 0 "[ . 1 . 2]"
1 26 GLN 0.041 0.006 10 0 "[ . 1 . 2]"
1 27 TYR 0.010 0.003 14 0 "[ . 1 . 2]"
1 28 LEU 0.026 0.006 10 0 "[ . 1 . 2]"
1 29 LEU 0.008 0.002 19 0 "[ . 1 . 2]"
1 30 GLN 0.021 0.003 19 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 16 0 "[ . 1 . 2]"
1 32 GLY 0.001 0.001 19 0 "[ . 1 . 2]"
1 33 ALA 0.001 0.000 12 0 "[ . 1 . 2]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 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 3 ALA H 1 3 ALA MB . . 2.990 2.118 2.034 2.236 . 0 0 "[ . 1 . 2]" 1
2 1 3 ALA H 1 4 GLU H . . 3.640 2.743 2.574 2.814 . 0 0 "[ . 1 . 2]" 1
3 1 3 ALA H 1 4 GLU QG . . 4.380 3.984 3.724 4.101 . 0 0 "[ . 1 . 2]" 1
4 1 3 ALA HA 1 6 THR HB . . 3.770 2.443 2.261 2.787 . 0 0 "[ . 1 . 2]" 1
5 1 3 ALA HA 1 6 THR MG . . 3.980 3.666 3.554 3.808 . 0 0 "[ . 1 . 2]" 1
6 1 3 ALA MB 1 4 GLU H . . 3.330 2.702 2.601 2.791 . 0 0 "[ . 1 . 2]" 1
7 1 3 ALA MB 1 6 THR HB . . 4.560 3.842 3.653 4.111 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLU H 1 4 GLU HB2 . . 3.080 2.667 2.603 2.702 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU H 1 4 GLU QG . . 3.470 1.988 1.923 2.098 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLU H 1 6 THR HB . . 4.900 4.856 4.764 4.900 . 6 0 "[ . 1 . 2]" 1
11 1 4 GLU HA 1 4 GLU HG2 . . 3.930 2.760 2.502 3.354 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLU HA 1 4 GLU HG3 . . 3.930 3.531 3.250 3.833 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU HB2 1 5 ALA H . . 3.380 2.100 1.958 2.217 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLU HB2 1 6 THR H . . 4.660 4.570 4.464 4.654 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLU QG 1 5 ALA H . . 4.210 3.689 3.591 3.765 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLU QG 1 6 THR H . . 5.340 5.315 5.270 5.339 . 0 0 "[ . 1 . 2]" 1
17 1 5 ALA H 1 5 ALA MB . . 2.930 2.159 2.026 2.234 . 0 0 "[ . 1 . 2]" 1
18 1 5 ALA HA 1 7 ARG QB . . 4.810 4.648 4.456 4.809 . 0 0 "[ . 1 . 2]" 1
19 1 5 ALA HA 1 8 GLN HE21 . . 5.220 3.430 1.952 4.743 . 0 0 "[ . 1 . 2]" 1
20 1 5 ALA HA 1 8 GLN QE . . 4.500 3.175 1.940 4.152 . 0 0 "[ . 1 . 2]" 1
21 1 5 ALA HA 1 8 GLN HE22 . . 5.220 3.873 3.216 4.587 . 0 0 "[ . 1 . 2]" 1
22 1 5 ALA MB 1 6 THR H . . 3.280 2.684 2.580 2.787 . 0 0 "[ . 1 . 2]" 1
23 1 5 ALA MB 1 6 THR HB . . 4.930 4.821 4.731 4.908 . 0 0 "[ . 1 . 2]" 1
24 1 5 ALA MB 1 7 ARG H . . 5.170 4.491 4.436 4.537 . 0 0 "[ . 1 . 2]" 1
25 1 5 ALA MB 1 8 GLN HE21 . . 5.500 4.102 3.080 5.246 . 0 0 "[ . 1 . 2]" 1
26 1 5 ALA MB 1 8 GLN HE22 . . 5.500 4.224 3.692 4.917 . 0 0 "[ . 1 . 2]" 1
27 1 6 THR H 1 6 THR HB . . 3.400 2.565 2.513 2.592 . 0 0 "[ . 1 . 2]" 1
28 1 6 THR H 1 6 THR MG . . 3.980 3.767 3.765 3.768 . 0 0 "[ . 1 . 2]" 1
29 1 6 THR H 1 7 ARG H . . 3.700 2.713 2.588 2.792 . 0 0 "[ . 1 . 2]" 1
30 1 6 THR H 1 7 ARG QB . . 4.810 4.520 4.307 4.807 . 0 0 "[ . 1 . 2]" 1
31 1 6 THR H 1 8 GLN QG . . 5.340 4.387 4.244 4.522 . 0 0 "[ . 1 . 2]" 1
32 1 6 THR HA 1 6 THR MG . . 3.370 2.327 2.279 2.363 . 0 0 "[ . 1 . 2]" 1
33 1 6 THR HA 1 9 ALA H . . 4.170 3.669 3.585 3.780 . 0 0 "[ . 1 . 2]" 1
34 1 6 THR HA 1 9 ALA MB . . 3.280 2.673 2.554 2.780 . 0 0 "[ . 1 . 2]" 1
35 1 6 THR HA 1 10 ALA H . . 4.860 4.111 3.977 4.316 . 0 0 "[ . 1 . 2]" 1
36 1 6 THR HB 1 7 ARG H . . 3.570 2.746 2.703 2.757 . 0 0 "[ . 1 . 2]" 1
37 1 6 THR MG 1 7 ARG H . . 4.130 3.585 3.547 3.643 . 0 0 "[ . 1 . 2]" 1
38 1 6 THR MG 1 7 ARG HA . . 4.250 3.599 3.502 3.721 . 0 0 "[ . 1 . 2]" 1
39 1 6 THR MG 1 8 GLN H . . 5.500 5.472 5.412 5.500 0.000 6 0 "[ . 1 . 2]" 1
40 1 6 THR MG 1 10 ALA H . . 4.920 3.992 3.859 4.185 . 0 0 "[ . 1 . 2]" 1
41 1 7 ARG H 1 7 ARG QB . . 2.940 2.245 2.105 2.429 . 0 0 "[ . 1 . 2]" 1
42 1 7 ARG H 1 7 ARG QD . . 4.770 3.980 2.280 4.532 . 0 0 "[ . 1 . 2]" 1
43 1 7 ARG H 1 7 ARG QG . . 4.420 3.405 2.192 4.057 . 0 0 "[ . 1 . 2]" 1
44 1 7 ARG H 1 8 GLN H . . 3.220 2.917 2.842 3.019 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG H 1 8 GLN HB3 . . 5.440 5.400 5.301 5.438 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG H 1 8 GLN QG . . 5.020 3.807 3.663 3.945 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG H 1 9 ALA MB . . 5.500 4.583 4.510 4.668 . 0 0 "[ . 1 . 2]" 1
48 1 7 ARG H 1 10 ALA MB . . 5.500 4.560 4.483 4.664 . 0 0 "[ . 1 . 2]" 1
49 1 7 ARG HA 1 7 ARG QD . . 3.670 2.650 2.002 3.664 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG HA 1 7 ARG QG . . 3.260 2.518 2.127 3.005 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG HA 1 10 ALA H . . 4.210 3.419 3.367 3.479 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG QB 1 7 ARG QD . . 3.280 2.305 2.022 2.755 . 0 0 "[ . 1 . 2]" 1
53 1 7 ARG QB 1 8 GLN H . . 3.350 2.125 1.978 2.294 . 0 0 "[ . 1 . 2]" 1
54 1 7 ARG QD 1 8 GLN H . . 5.050 4.424 2.988 4.910 . 0 0 "[ . 1 . 2]" 1
55 1 7 ARG QG 1 8 GLN H . . 4.560 3.738 2.936 4.209 . 0 0 "[ . 1 . 2]" 1
56 1 8 GLN H 1 8 GLN HB3 . . 2.940 2.566 2.496 2.620 . 0 0 "[ . 1 . 2]" 1
57 1 8 GLN H 1 8 GLN QG . . 3.460 2.050 1.951 2.149 . 0 0 "[ . 1 . 2]" 1
58 1 8 GLN H 1 9 ALA MB . . 4.550 4.394 4.366 4.418 . 0 0 "[ . 1 . 2]" 1
59 1 8 GLN HA 1 8 GLN HG2 . . 3.850 3.723 3.675 3.746 . 0 0 "[ . 1 . 2]" 1
60 1 8 GLN HA 1 8 GLN HG3 . . 3.850 3.769 3.748 3.820 . 0 0 "[ . 1 . 2]" 1
61 1 8 GLN HA 1 10 ALA H . . 4.840 4.231 4.133 4.279 . 0 0 "[ . 1 . 2]" 1
62 1 8 GLN HB3 1 8 GLN QE . . 4.250 3.237 2.194 4.070 . 0 0 "[ . 1 . 2]" 1
63 1 8 GLN HB3 1 8 GLN HE22 . . 5.090 4.162 3.547 4.708 . 0 0 "[ . 1 . 2]" 1
64 1 8 GLN HB3 1 9 ALA H . . 4.040 3.999 3.968 4.033 . 0 0 "[ . 1 . 2]" 1
65 1 8 GLN QG 1 9 ALA H . . 4.490 2.145 2.105 2.188 . 0 0 "[ . 1 . 2]" 1
66 1 8 GLN QG 1 9 ALA MB . . 4.030 2.909 2.878 2.964 . 0 0 "[ . 1 . 2]" 1
67 1 8 GLN HG2 1 9 ALA MB . . 4.810 3.815 3.520 3.900 . 0 0 "[ . 1 . 2]" 1
68 1 8 GLN HG3 1 9 ALA MB . . 4.810 3.019 2.970 3.190 . 0 0 "[ . 1 . 2]" 1
69 1 9 ALA H 1 9 ALA MB . . 2.940 2.101 2.085 2.159 . 0 0 "[ . 1 . 2]" 1
70 1 9 ALA H 1 10 ALA H . . 3.480 2.542 2.531 2.555 . 0 0 "[ . 1 . 2]" 1
71 1 9 ALA HA 1 12 GLN HB3 . . 3.390 3.419 3.407 3.422 0.032 14 0 "[ . 1 . 2]" 1
72 1 9 ALA HA 1 12 GLN HE21 . . 4.690 4.075 3.845 4.119 . 0 0 "[ . 1 . 2]" 1
73 1 9 ALA HA 1 12 GLN HE22 . . 5.500 5.165 5.144 5.170 . 0 0 "[ . 1 . 2]" 1
74 1 9 ALA HA 1 12 GLN HG2 . . 3.430 1.987 1.984 1.992 . 0 0 "[ . 1 . 2]" 1
75 1 9 ALA HA 1 12 GLN HG3 . . 3.800 2.401 2.338 2.745 . 0 0 "[ . 1 . 2]" 1
76 1 9 ALA MB 1 12 GLN HE21 . . 5.170 4.793 4.577 4.844 . 0 0 "[ . 1 . 2]" 1
77 1 9 ALA MB 1 12 GLN HE22 . . 5.500 5.512 5.509 5.513 0.013 5 0 "[ . 1 . 2]" 1
78 1 9 ALA MB 1 12 GLN HG2 . . 3.840 3.473 3.462 3.520 . 0 0 "[ . 1 . 2]" 1
79 1 9 ALA MB 1 12 GLN HG3 . . 4.720 3.757 3.704 4.002 . 0 0 "[ . 1 . 2]" 1
80 1 10 ALA H 1 10 ALA MB . . 2.850 2.155 2.041 2.246 . 0 0 "[ . 1 . 2]" 1
81 1 10 ALA H 1 11 ALA H . . 3.450 2.514 2.401 2.537 . 0 0 "[ . 1 . 2]" 1
82 1 10 ALA H 1 12 GLN HG2 . . 5.500 5.201 5.025 5.236 . 0 0 "[ . 1 . 2]" 1
83 1 10 ALA H 1 12 GLN HG3 . . 5.460 4.623 4.592 4.640 . 0 0 "[ . 1 . 2]" 1
84 1 11 ALA H 1 11 ALA MB . . 2.920 2.226 2.115 2.301 . 0 0 "[ . 1 . 2]" 1
85 1 11 ALA H 1 12 GLN HB3 . . 4.520 4.523 4.498 4.546 0.026 18 0 "[ . 1 . 2]" 1
86 1 11 ALA H 1 12 GLN HG3 . . 4.400 4.193 4.160 4.201 . 0 0 "[ . 1 . 2]" 1
87 1 11 ALA HA 1 12 GLN HG3 . . 5.500 5.423 5.316 5.444 . 0 0 "[ . 1 . 2]" 1
88 1 11 ALA HA 1 14 GLU H . . 3.980 3.147 3.109 3.195 . 0 0 "[ . 1 . 2]" 1
89 1 11 ALA HA 1 14 GLU QB . . 3.400 2.487 2.318 2.689 . 0 0 "[ . 1 . 2]" 1
90 1 11 ALA HA 1 15 ARG H . . 4.920 3.807 3.658 4.001 . 0 0 "[ . 1 . 2]" 1
91 1 11 ALA HA 1 15 ARG QB . . 5.340 5.152 4.726 5.341 0.001 14 0 "[ . 1 . 2]" 1
92 1 11 ALA HA 1 15 ARG QD . . 5.340 4.946 4.284 5.338 . 0 0 "[ . 1 . 2]" 1
93 1 11 ALA MB 1 12 GLN H . . 3.270 2.452 2.384 2.586 . 0 0 "[ . 1 . 2]" 1
94 1 11 ALA MB 1 13 GLU H . . 4.400 4.292 4.274 4.349 . 0 0 "[ . 1 . 2]" 1
95 1 11 ALA MB 1 14 GLU H . . 4.490 4.349 4.306 4.439 . 0 0 "[ . 1 . 2]" 1
96 1 11 ALA MB 1 14 GLU QB . . 3.760 3.724 3.660 3.763 0.003 11 0 "[ . 1 . 2]" 1
97 1 11 ALA MB 1 15 ARG H . . 4.210 4.162 4.031 4.211 0.001 5 0 "[ . 1 . 2]" 1
98 1 11 ALA MB 1 15 ARG QB . . 4.670 4.327 3.866 4.618 . 0 0 "[ . 1 . 2]" 1
99 1 12 GLN H 1 12 GLN HB3 . . 2.940 2.288 2.280 2.325 . 0 0 "[ . 1 . 2]" 1
100 1 12 GLN H 1 12 GLN HE21 . . 5.500 5.407 5.394 5.411 . 0 0 "[ . 1 . 2]" 1
101 1 12 GLN H 1 12 GLN HG3 . . 3.900 2.714 2.648 2.728 . 0 0 "[ . 1 . 2]" 1
102 1 12 GLN H 1 13 GLU H . . 3.400 2.770 2.768 2.776 . 0 0 "[ . 1 . 2]" 1
103 1 12 GLN H 1 16 LEU MD1 . . 5.500 5.428 5.326 5.504 0.004 11 0 "[ . 1 . 2]" 1
104 1 12 GLN HA 1 15 ARG H . . 4.250 3.904 3.670 4.132 . 0 0 "[ . 1 . 2]" 1
105 1 12 GLN HA 1 15 ARG QD . . 4.300 2.846 1.934 4.026 . 0 0 "[ . 1 . 2]" 1
106 1 12 GLN HB3 1 12 GLN HE21 . . 4.390 3.599 3.585 3.669 . 0 0 "[ . 1 . 2]" 1
107 1 12 GLN HB3 1 12 GLN HE22 . . 4.910 4.831 4.827 4.849 . 0 0 "[ . 1 . 2]" 1
108 1 12 GLN HB3 1 12 GLN HG3 . . 2.840 2.646 2.640 2.670 . 0 0 "[ . 1 . 2]" 1
109 1 12 GLN HB3 1 13 GLU H . . 4.360 3.852 3.846 3.879 . 0 0 "[ . 1 . 2]" 1
110 1 12 GLN HB3 1 16 LEU MD1 . . 5.140 4.690 4.586 4.822 . 0 0 "[ . 1 . 2]" 1
111 1 12 GLN HE21 1 16 LEU MD1 . . 5.500 4.755 4.222 5.011 . 0 0 "[ . 1 . 2]" 1
112 1 12 GLN HE21 1 16 LEU MD2 . . 5.500 4.069 3.812 4.612 . 0 0 "[ . 1 . 2]" 1
113 1 12 GLN HE22 1 16 LEU MD1 . . 5.500 4.407 3.519 4.812 . 0 0 "[ . 1 . 2]" 1
114 1 12 GLN HE22 1 16 LEU MD2 . . 5.260 3.121 2.908 3.419 . 0 0 "[ . 1 . 2]" 1
115 1 12 GLN HG2 1 16 LEU MD1 . . 5.500 5.349 4.845 5.499 . 0 0 "[ . 1 . 2]" 1
116 1 12 GLN HG2 1 16 LEU MD2 . . 5.500 5.119 4.849 5.463 . 0 0 "[ . 1 . 2]" 1
117 1 12 GLN HG3 1 13 GLU H . . 3.540 2.054 2.010 2.065 . 0 0 "[ . 1 . 2]" 1
118 1 12 GLN HG3 1 13 GLU HA . . 3.800 3.764 3.734 3.795 . 0 0 "[ . 1 . 2]" 1
119 1 12 GLN HG3 1 16 LEU MD1 . . 5.500 5.034 4.564 5.190 . 0 0 "[ . 1 . 2]" 1
120 1 12 GLN HG3 1 16 LEU MD2 . . 5.500 4.902 4.573 5.229 . 0 0 "[ . 1 . 2]" 1
121 1 13 GLU H 1 13 GLU QB . . 2.810 2.298 2.190 2.570 . 0 0 "[ . 1 . 2]" 1
122 1 13 GLU H 1 15 ARG QG . . 5.340 4.502 4.023 5.052 . 0 0 "[ . 1 . 2]" 1
123 1 13 GLU H 1 16 LEU MD1 . . 5.150 4.913 4.638 5.041 . 0 0 "[ . 1 . 2]" 1
124 1 13 GLU HA 1 13 GLU QB . . 2.520 2.393 2.179 2.478 . 0 0 "[ . 1 . 2]" 1
125 1 14 GLU H 1 14 GLU QB . . 2.780 2.214 2.111 2.258 . 0 0 "[ . 1 . 2]" 1
126 1 14 GLU H 1 15 ARG H . . 3.270 2.717 2.584 2.891 . 0 0 "[ . 1 . 2]" 1
127 1 14 GLU H 1 15 ARG QG . . 4.320 3.958 3.652 4.216 . 0 0 "[ . 1 . 2]" 1
128 1 14 GLU H 1 16 LEU MD1 . . 5.500 5.313 5.152 5.424 . 0 0 "[ . 1 . 2]" 1
129 1 14 GLU QB 1 15 ARG H . . 4.360 2.372 2.081 2.610 . 0 0 "[ . 1 . 2]" 1
130 1 15 ARG H 1 15 ARG QB . . 2.920 2.499 2.410 2.599 . 0 0 "[ . 1 . 2]" 1
131 1 15 ARG H 1 15 ARG QD . . 4.250 3.728 3.097 4.063 . 0 0 "[ . 1 . 2]" 1
132 1 15 ARG H 1 15 ARG QG . . 3.020 2.161 1.941 2.241 . 0 0 "[ . 1 . 2]" 1
133 1 15 ARG H 1 16 LEU H . . 3.540 2.827 2.551 2.991 . 0 0 "[ . 1 . 2]" 1
134 1 15 ARG H 1 16 LEU MD1 . . 4.750 4.339 4.085 4.556 . 0 0 "[ . 1 . 2]" 1
135 1 15 ARG HA 1 15 ARG QD . . 4.650 4.221 3.769 4.562 . 0 0 "[ . 1 . 2]" 1
136 1 15 ARG HA 1 15 ARG QG . . 3.560 2.931 2.405 3.344 . 0 0 "[ . 1 . 2]" 1
137 1 15 ARG HA 1 18 ASP QB . . 4.590 3.221 2.440 3.857 . 0 0 "[ . 1 . 2]" 1
138 1 15 ARG QB 1 15 ARG QD . . 3.240 2.234 2.005 2.423 . 0 0 "[ . 1 . 2]" 1
139 1 15 ARG QB 1 16 LEU H . . 3.970 2.858 2.100 3.461 . 0 0 "[ . 1 . 2]" 1
140 1 15 ARG QD 1 16 LEU H . . 5.110 4.323 3.949 4.754 . 0 0 "[ . 1 . 2]" 1
141 1 15 ARG QD 1 16 LEU MD1 . . 4.760 3.659 2.789 4.203 . 0 0 "[ . 1 . 2]" 1
142 1 15 ARG QG 1 16 LEU H . . 3.780 2.865 2.033 3.785 0.005 14 0 "[ . 1 . 2]" 1
143 1 16 LEU H 1 16 LEU MD1 . . 3.770 2.315 1.926 2.691 . 0 0 "[ . 1 . 2]" 1
144 1 16 LEU H 1 18 ASP QB . . 5.270 5.103 4.647 5.269 . 0 0 "[ . 1 . 2]" 1
145 1 16 LEU HA 1 16 LEU MD1 . . 3.120 2.329 2.185 2.542 . 0 0 "[ . 1 . 2]" 1
146 1 16 LEU QB 1 16 LEU MD2 . . 3.040 2.064 2.030 2.095 . 0 0 "[ . 1 . 2]" 1
147 1 16 LEU QB 1 17 ALA H . . 3.320 2.691 2.345 2.780 . 0 0 "[ . 1 . 2]" 1
148 1 16 LEU QB 1 17 ALA HA . . 4.170 3.785 3.643 3.841 . 0 0 "[ . 1 . 2]" 1
149 1 17 ALA H 1 17 ALA MB . . 2.850 2.139 2.027 2.234 . 0 0 "[ . 1 . 2]" 1
150 1 17 ALA H 1 18 ASP HA . . 5.500 5.338 5.196 5.392 . 0 0 "[ . 1 . 2]" 1
151 1 17 ALA MB 1 18 ASP H . . 3.610 2.671 2.459 2.765 . 0 0 "[ . 1 . 2]" 1
152 1 17 ALA MB 1 18 ASP HA . . 4.760 3.785 3.703 3.882 . 0 0 "[ . 1 . 2]" 1
153 1 18 ASP H 1 18 ASP QB . . 3.330 2.270 2.145 2.487 . 0 0 "[ . 1 . 2]" 1
154 1 18 ASP HA 1 20 ALA H . . 5.420 4.482 4.141 5.029 . 0 0 "[ . 1 . 2]" 1
155 1 18 ASP HA 1 21 SER H . . 4.410 3.796 3.562 4.238 . 0 0 "[ . 1 . 2]" 1
156 1 18 ASP HA 1 21 SER QB . . 4.250 3.385 2.949 3.600 . 0 0 "[ . 1 . 2]" 1
157 1 18 ASP QB 1 19 LEU H . . 3.750 2.520 2.142 2.699 . 0 0 "[ . 1 . 2]" 1
158 1 18 ASP QB 1 19 LEU QB . . 5.180 3.874 3.509 4.353 . 0 0 "[ . 1 . 2]" 1
159 1 18 ASP QB 1 20 ALA H . . 5.120 4.661 4.492 4.842 . 0 0 "[ . 1 . 2]" 1
160 1 19 LEU H 1 19 LEU QB . . 3.200 2.170 2.102 2.267 . 0 0 "[ . 1 . 2]" 1
161 1 19 LEU H 1 19 LEU QD . . 4.150 3.454 2.319 3.759 . 0 0 "[ . 1 . 2]" 1
162 1 19 LEU H 1 20 ALA H . . 3.700 2.610 2.369 2.748 . 0 0 "[ . 1 . 2]" 1
163 1 19 LEU H 1 20 ALA MB . . 4.350 4.199 3.895 4.348 . 0 0 "[ . 1 . 2]" 1
164 1 19 LEU H 1 22 ASP QB . . 4.990 4.647 4.384 4.983 . 0 0 "[ . 1 . 2]" 1
165 1 19 LEU HA 1 19 LEU QD . . 3.230 2.063 1.902 2.532 . 0 0 "[ . 1 . 2]" 1
166 1 19 LEU HA 1 19 LEU HG . . 3.690 3.208 2.489 3.690 . 0 0 "[ . 1 . 2]" 1
167 1 19 LEU HA 1 22 ASP H . . 4.230 3.190 3.079 3.325 . 0 0 "[ . 1 . 2]" 1
168 1 19 LEU HA 1 22 ASP HB2 . . 3.590 2.733 2.446 3.028 . 0 0 "[ . 1 . 2]" 1
169 1 19 LEU HA 1 22 ASP HB3 . . 3.590 2.708 2.176 3.183 . 0 0 "[ . 1 . 2]" 1
170 1 19 LEU QB 1 20 ALA H . . 3.520 2.601 2.363 2.752 . 0 0 "[ . 1 . 2]" 1
171 1 19 LEU QB 1 20 ALA HA . . 3.970 3.842 3.785 3.969 . 0 0 "[ . 1 . 2]" 1
172 1 19 LEU QB 1 21 SER H . . 5.340 4.704 4.529 4.842 . 0 0 "[ . 1 . 2]" 1
173 1 19 LEU QB 1 22 ASP H . . 5.340 4.746 4.580 4.870 . 0 0 "[ . 1 . 2]" 1
174 1 19 LEU QB 1 22 ASP QB . . 4.440 4.030 3.700 4.316 . 0 0 "[ . 1 . 2]" 1
175 1 19 LEU QD 1 20 ALA H . . 4.910 3.807 3.395 4.175 . 0 0 "[ . 1 . 2]" 1
176 1 19 LEU QD 1 21 SER H . . 5.440 4.903 4.502 5.334 . 0 0 "[ . 1 . 2]" 1
177 1 19 LEU QD 1 22 ASP H . . 4.540 4.032 3.751 4.336 . 0 0 "[ . 1 . 2]" 1
178 1 19 LEU QD 1 22 ASP HA . . 4.990 4.901 4.683 4.989 . 0 0 "[ . 1 . 2]" 1
179 1 19 LEU QD 1 22 ASP QB . . 4.330 2.435 2.300 2.615 . 0 0 "[ . 1 . 2]" 1
180 1 20 ALA H 1 20 ALA MB . . 3.280 2.119 2.027 2.235 . 0 0 "[ . 1 . 2]" 1
181 1 20 ALA H 1 21 SER H . . 3.950 2.809 2.719 2.859 . 0 0 "[ . 1 . 2]" 1
182 1 20 ALA H 1 22 ASP H . . 5.390 4.123 4.042 4.208 . 0 0 "[ . 1 . 2]" 1
183 1 20 ALA H 1 23 LEU MD2 . . 5.450 4.167 3.702 4.524 . 0 0 "[ . 1 . 2]" 1
184 1 20 ALA HA 1 23 LEU MD2 . . 3.840 2.233 1.986 2.464 . 0 0 "[ . 1 . 2]" 1
185 1 20 ALA MB 1 21 SER H . . 3.570 2.608 2.446 2.720 . 0 0 "[ . 1 . 2]" 1
186 1 20 ALA MB 1 21 SER HA . . 4.760 3.785 3.724 3.853 . 0 0 "[ . 1 . 2]" 1
187 1 20 ALA MB 1 22 ASP H . . 4.850 4.477 4.401 4.527 . 0 0 "[ . 1 . 2]" 1
188 1 20 ALA MB 1 22 ASP QB . . 5.340 5.329 5.277 5.341 0.001 7 0 "[ . 1 . 2]" 1
189 1 21 SER H 1 22 ASP HB2 . . 5.500 4.689 4.475 5.000 . 0 0 "[ . 1 . 2]" 1
190 1 21 SER H 1 22 ASP QB . . 4.850 4.217 4.150 4.277 . 0 0 "[ . 1 . 2]" 1
191 1 21 SER H 1 22 ASP HB3 . . 5.500 4.821 4.433 5.097 . 0 0 "[ . 1 . 2]" 1
192 1 21 SER H 1 23 LEU MD2 . . 5.500 4.844 4.390 5.082 . 0 0 "[ . 1 . 2]" 1
193 1 21 SER H 1 23 LEU HG . . 5.500 4.827 4.564 5.000 . 0 0 "[ . 1 . 2]" 1
194 1 21 SER H 1 24 LEU QB . . 5.340 4.441 4.249 4.678 . 0 0 "[ . 1 . 2]" 1
195 1 21 SER HA 1 23 LEU MD2 . . 5.500 5.387 5.139 5.496 . 0 0 "[ . 1 . 2]" 1
196 1 21 SER HA 1 23 LEU HG . . 4.600 4.517 4.310 4.601 0.001 4 0 "[ . 1 . 2]" 1
197 1 21 SER HA 1 24 LEU H . . 4.350 3.386 3.177 3.511 . 0 0 "[ . 1 . 2]" 1
198 1 21 SER HA 1 24 LEU QB . . 3.960 2.230 1.987 2.438 . 0 0 "[ . 1 . 2]" 1
199 1 22 ASP H 1 22 ASP HB2 . . 4.100 2.411 2.237 2.720 . 0 0 "[ . 1 . 2]" 1
200 1 22 ASP H 1 22 ASP QB . . 3.310 2.222 2.164 2.256 . 0 0 "[ . 1 . 2]" 1
201 1 22 ASP H 1 22 ASP HB3 . . 4.100 2.669 2.360 2.876 . 0 0 "[ . 1 . 2]" 1
202 1 22 ASP H 1 23 LEU H . . 3.770 2.985 2.851 3.110 . 0 0 "[ . 1 . 2]" 1
203 1 22 ASP H 1 24 LEU QB . . 5.340 4.536 4.455 4.691 . 0 0 "[ . 1 . 2]" 1
204 1 22 ASP HA 1 25 LEU H . . 4.480 4.018 3.704 4.446 . 0 0 "[ . 1 . 2]" 1
205 1 22 ASP HA 1 25 LEU QB . . 4.520 3.491 3.076 3.799 . 0 0 "[ . 1 . 2]" 1
206 1 22 ASP HA 1 26 GLN H . . 4.970 4.557 3.992 4.950 . 0 0 "[ . 1 . 2]" 1
207 1 22 ASP HB2 1 23 LEU H . . 4.860 3.605 3.377 3.865 . 0 0 "[ . 1 . 2]" 1
208 1 22 ASP HB3 1 23 LEU H . . 4.860 2.207 1.957 2.483 . 0 0 "[ . 1 . 2]" 1
209 1 23 LEU H 1 23 LEU MD1 . . 4.120 3.820 3.578 3.995 . 0 0 "[ . 1 . 2]" 1
210 1 23 LEU H 1 23 LEU MD2 . . 4.130 2.985 2.377 3.205 . 0 0 "[ . 1 . 2]" 1
211 1 23 LEU H 1 23 LEU HG . . 3.450 2.364 2.050 2.657 . 0 0 "[ . 1 . 2]" 1
212 1 23 LEU HA 1 26 GLN H . . 4.260 3.418 3.188 3.742 . 0 0 "[ . 1 . 2]" 1
213 1 23 LEU HA 1 26 GLN QB . . 3.820 2.475 2.054 2.876 . 0 0 "[ . 1 . 2]" 1
214 1 23 LEU HA 1 26 GLN QE . . 4.620 4.235 3.291 4.620 . 0 0 "[ . 1 . 2]" 1
215 1 23 LEU MD1 1 24 LEU H . . 4.560 2.738 2.301 3.148 . 0 0 "[ . 1 . 2]" 1
216 1 23 LEU MD2 1 24 LEU H . . 4.310 3.744 3.563 3.925 . 0 0 "[ . 1 . 2]" 1
217 1 23 LEU HG 1 24 LEU H . . 3.160 2.033 1.950 2.264 . 0 0 "[ . 1 . 2]" 1
218 1 24 LEU H 1 27 TYR QB . . 5.340 5.123 4.895 5.339 . 0 0 "[ . 1 . 2]" 1
219 1 24 LEU HA 1 24 LEU HG . . 3.790 2.632 2.297 3.146 . 0 0 "[ . 1 . 2]" 1
220 1 24 LEU HA 1 27 TYR QB . . 3.920 3.084 2.876 3.510 . 0 0 "[ . 1 . 2]" 1
221 1 24 LEU QB 1 25 LEU H . . 3.860 2.245 1.949 2.655 . 0 0 "[ . 1 . 2]" 1
222 1 24 LEU HG 1 27 TYR HB2 . . 5.500 4.973 4.394 5.483 . 0 0 "[ . 1 . 2]" 1
223 1 24 LEU HG 1 27 TYR HB3 . . 5.500 4.609 3.996 5.425 . 0 0 "[ . 1 . 2]" 1
224 1 25 LEU H 1 25 LEU QB . . 3.680 2.191 2.024 2.311 . 0 0 "[ . 1 . 2]" 1
225 1 25 LEU H 1 27 TYR QB . . 5.340 5.014 4.883 5.198 . 0 0 "[ . 1 . 2]" 1
226 1 25 LEU H 1 28 LEU QD . . 4.590 4.273 3.899 4.590 0.000 8 0 "[ . 1 . 2]" 1
227 1 25 LEU HA 1 27 TYR H . . 4.250 4.169 4.067 4.253 0.003 14 0 "[ . 1 . 2]" 1
228 1 25 LEU HA 1 28 LEU H . . 4.270 3.566 3.345 3.863 . 0 0 "[ . 1 . 2]" 1
229 1 25 LEU HA 1 28 LEU QB . . 5.340 3.703 3.133 4.794 . 0 0 "[ . 1 . 2]" 1
230 1 25 LEU HA 1 28 LEU HG . . 5.500 3.716 2.030 5.495 . 0 0 "[ . 1 . 2]" 1
231 1 25 LEU QB 1 26 GLN H . . 3.650 2.669 2.548 2.765 . 0 0 "[ . 1 . 2]" 1
232 1 25 LEU QB 1 27 TYR H . . 5.140 4.680 4.599 4.782 . 0 0 "[ . 1 . 2]" 1
233 1 25 LEU QB 1 28 LEU H . . 5.340 4.965 4.624 5.346 0.006 14 0 "[ . 1 . 2]" 1
234 1 26 GLN H 1 26 GLN QB . . 3.370 2.220 2.132 2.250 . 0 0 "[ . 1 . 2]" 1
235 1 26 GLN H 1 26 GLN QE . . 5.000 4.186 3.244 4.709 . 0 0 "[ . 1 . 2]" 1
236 1 26 GLN H 1 26 GLN HG3 . . 4.510 4.441 4.370 4.507 . 0 0 "[ . 1 . 2]" 1
237 1 26 GLN H 1 27 TYR H . . 3.600 2.699 2.574 2.814 . 0 0 "[ . 1 . 2]" 1
238 1 26 GLN H 1 27 TYR HA . . 5.500 5.279 5.182 5.383 . 0 0 "[ . 1 . 2]" 1
239 1 26 GLN H 1 27 TYR HB2 . . 5.480 4.806 4.634 4.989 . 0 0 "[ . 1 . 2]" 1
240 1 26 GLN H 1 27 TYR HB3 . . 5.480 5.178 4.978 5.350 . 0 0 "[ . 1 . 2]" 1
241 1 26 GLN H 1 28 LEU H . . 5.200 4.364 4.192 4.921 . 0 0 "[ . 1 . 2]" 1
242 1 26 GLN H 1 28 LEU QD . . 4.730 4.600 4.251 4.736 0.006 10 0 "[ . 1 . 2]" 1
243 1 26 GLN HA 1 26 GLN HG3 . . 4.240 2.646 2.317 2.908 . 0 0 "[ . 1 . 2]" 1
244 1 26 GLN HA 1 29 LEU H . . 4.310 3.582 3.280 3.820 . 0 0 "[ . 1 . 2]" 1
245 1 26 GLN HA 1 29 LEU QB . . 3.840 2.705 1.972 3.397 . 0 0 "[ . 1 . 2]" 1
246 1 26 GLN HA 1 29 LEU MD1 . . 4.890 4.130 3.125 4.891 0.001 13 0 "[ . 1 . 2]" 1
247 1 26 GLN HA 1 29 LEU MD2 . . 4.440 3.774 2.613 4.312 . 0 0 "[ . 1 . 2]" 1
248 1 26 GLN HA 1 30 GLN H . . 4.410 3.477 3.063 3.772 . 0 0 "[ . 1 . 2]" 1
249 1 26 GLN HA 1 30 GLN QB . . 4.060 4.033 3.795 4.062 0.002 10 0 "[ . 1 . 2]" 1
250 1 26 GLN HA 1 30 GLN QE . . 5.340 4.999 4.609 5.333 . 0 0 "[ . 1 . 2]" 1
251 1 26 GLN QB 1 29 LEU MD2 . . 5.340 4.990 4.039 5.338 . 0 0 "[ . 1 . 2]" 1
252 1 26 GLN QE 1 29 LEU MD2 . . 4.320 4.201 3.690 4.321 0.001 10 0 "[ . 1 . 2]" 1
253 1 26 GLN HG3 1 27 TYR H . . 4.990 4.215 3.855 4.577 . 0 0 "[ . 1 . 2]" 1
254 1 26 GLN HG3 1 27 TYR HA . . 5.350 4.325 3.793 4.966 . 0 0 "[ . 1 . 2]" 1
255 1 26 GLN HG3 1 29 LEU H . . 5.500 5.330 5.120 5.498 . 0 0 "[ . 1 . 2]" 1
256 1 26 GLN HG3 1 30 GLN H . . 4.030 3.647 3.345 3.951 . 0 0 "[ . 1 . 2]" 1
257 1 26 GLN HG3 1 30 GLN HA . . 4.680 4.665 4.570 4.683 0.003 19 0 "[ . 1 . 2]" 1
258 1 26 GLN HG3 1 30 GLN QB . . 3.440 2.625 2.286 3.146 . 0 0 "[ . 1 . 2]" 1
259 1 26 GLN HG3 1 30 GLN HE21 . . 4.580 2.928 2.056 3.785 . 0 0 "[ . 1 . 2]" 1
260 1 26 GLN HG3 1 30 GLN QE . . 3.850 2.802 2.020 3.441 . 0 0 "[ . 1 . 2]" 1
261 1 26 GLN HG3 1 30 GLN HE22 . . 4.580 3.702 2.949 4.516 . 0 0 "[ . 1 . 2]" 1
262 1 27 TYR H 1 27 TYR HB2 . . 3.670 2.309 2.187 2.418 . 0 0 "[ . 1 . 2]" 1
263 1 27 TYR H 1 27 TYR HB3 . . 3.670 2.777 2.643 2.947 . 0 0 "[ . 1 . 2]" 1
264 1 27 TYR H 1 28 LEU H . . 4.010 2.788 2.710 3.076 . 0 0 "[ . 1 . 2]" 1
265 1 27 TYR H 1 28 LEU QD . . 4.180 3.816 3.525 4.182 0.002 14 0 "[ . 1 . 2]" 1
266 1 27 TYR HA 1 28 LEU QD . . 5.440 4.629 4.311 5.315 . 0 0 "[ . 1 . 2]" 1
267 1 27 TYR HA 1 30 GLN QB . . 4.440 3.024 2.387 3.765 . 0 0 "[ . 1 . 2]" 1
268 1 27 TYR HA 1 30 GLN HE21 . . 5.500 4.582 2.895 5.461 . 0 0 "[ . 1 . 2]" 1
269 1 27 TYR HA 1 30 GLN HE22 . . 5.500 5.137 4.522 5.494 . 0 0 "[ . 1 . 2]" 1
270 1 27 TYR HA 1 31 GLY H . . 5.500 4.433 3.757 4.962 . 0 0 "[ . 1 . 2]" 1
271 1 27 TYR QB 1 28 LEU H . . 3.880 2.549 2.002 2.687 . 0 0 "[ . 1 . 2]" 1
272 1 27 TYR QB 1 28 LEU QD . . 4.520 2.600 2.080 3.650 . 0 0 "[ . 1 . 2]" 1
273 1 27 TYR QB 1 28 LEU HG . . 5.340 4.041 3.527 5.216 . 0 0 "[ . 1 . 2]" 1
274 1 27 TYR HB2 1 28 LEU H . . 4.460 3.720 3.342 3.890 . 0 0 "[ . 1 . 2]" 1
275 1 27 TYR HB3 1 28 LEU H . . 4.460 2.599 2.014 2.755 . 0 0 "[ . 1 . 2]" 1
276 1 28 LEU H 1 28 LEU QB . . 3.580 2.482 2.204 2.680 . 0 0 "[ . 1 . 2]" 1
277 1 28 LEU H 1 28 LEU QD . . 3.700 2.256 1.913 2.748 . 0 0 "[ . 1 . 2]" 1
278 1 28 LEU H 1 28 LEU HG . . 4.100 2.838 1.948 4.004 . 0 0 "[ . 1 . 2]" 1
279 1 28 LEU H 1 31 GLY H . . 5.040 4.746 4.491 4.990 . 0 0 "[ . 1 . 2]" 1
280 1 28 LEU HA 1 28 LEU QD . . 3.670 2.702 2.001 3.425 . 0 0 "[ . 1 . 2]" 1
281 1 28 LEU QB 1 29 LEU H . . 3.940 2.411 1.936 3.413 . 0 0 "[ . 1 . 2]" 1
282 1 28 LEU QB 1 29 LEU HA . . 5.340 3.849 3.713 4.247 . 0 0 "[ . 1 . 2]" 1
283 1 28 LEU QD 1 29 LEU H . . 3.720 3.449 2.284 3.716 . 0 0 "[ . 1 . 2]" 1
284 1 29 LEU H 1 29 LEU QB . . 3.250 2.207 2.145 2.231 . 0 0 "[ . 1 . 2]" 1
285 1 29 LEU H 1 29 LEU MD1 . . 4.270 4.150 4.026 4.272 0.002 19 0 "[ . 1 . 2]" 1
286 1 29 LEU H 1 29 LEU MD2 . . 4.670 4.156 3.910 4.336 . 0 0 "[ . 1 . 2]" 1
287 1 29 LEU H 1 29 LEU HG . . 4.580 4.406 4.250 4.484 . 0 0 "[ . 1 . 2]" 1
288 1 29 LEU H 1 30 GLN H . . 3.970 2.840 2.755 2.964 . 0 0 "[ . 1 . 2]" 1
289 1 29 LEU H 1 31 GLY H . . 5.340 4.200 4.065 4.401 . 0 0 "[ . 1 . 2]" 1
290 1 29 LEU HA 1 29 LEU MD1 . . 3.620 3.546 3.290 3.615 . 0 0 "[ . 1 . 2]" 1
291 1 29 LEU HA 1 29 LEU MD2 . . 4.170 3.366 3.054 3.614 . 0 0 "[ . 1 . 2]" 1
292 1 29 LEU HA 1 29 LEU HG . . 4.220 2.479 2.336 2.642 . 0 0 "[ . 1 . 2]" 1
293 1 29 LEU HA 1 32 GLY H . . 4.210 3.563 3.446 3.704 . 0 0 "[ . 1 . 2]" 1
294 1 29 LEU QB 1 30 GLN H . . 3.940 2.417 2.171 2.650 . 0 0 "[ . 1 . 2]" 1
295 1 29 LEU QB 1 32 GLY H . . 5.340 5.112 4.919 5.271 . 0 0 "[ . 1 . 2]" 1
296 1 29 LEU QB 1 33 ALA MB . . 4.290 4.262 4.131 4.290 0.000 12 0 "[ . 1 . 2]" 1
297 1 29 LEU MD2 1 30 GLN H . . 4.470 3.005 2.547 3.692 . 0 0 "[ . 1 . 2]" 1
298 1 29 LEU MD2 1 30 GLN HA . . 4.750 2.777 2.375 3.331 . 0 0 "[ . 1 . 2]" 1
299 1 29 LEU MD2 1 30 GLN QB . . 4.520 3.620 3.285 4.219 . 0 0 "[ . 1 . 2]" 1
300 1 29 LEU MD2 1 31 GLY H . . 5.140 4.743 4.499 5.140 . 16 0 "[ . 1 . 2]" 1
301 1 29 LEU MD2 1 32 GLY H . . 5.400 4.807 4.378 5.401 0.001 19 0 "[ . 1 . 2]" 1
302 1 29 LEU MD2 1 33 ALA H . . 4.560 3.561 3.178 4.021 . 0 0 "[ . 1 . 2]" 1
303 1 29 LEU MD2 1 33 ALA HA . . 4.870 4.213 3.820 4.868 . 0 0 "[ . 1 . 2]" 1
304 1 29 LEU MD2 1 33 ALA MB . . 3.660 2.146 1.964 2.475 . 0 0 "[ . 1 . 2]" 1
305 1 29 LEU MD2 1 34 ARG H . . 5.390 5.100 4.792 5.313 . 0 0 "[ . 1 . 2]" 1
306 1 29 LEU HG 1 32 GLY H . . 5.500 5.167 4.686 5.488 . 0 0 "[ . 1 . 2]" 1
307 1 29 LEU HG 1 33 ALA H . . 5.500 4.290 3.799 4.774 . 0 0 "[ . 1 . 2]" 1
308 1 29 LEU HG 1 33 ALA MB . . 4.610 3.495 2.675 4.267 . 0 0 "[ . 1 . 2]" 1
309 1 30 GLN H 1 30 GLN QB . . 3.320 2.214 2.131 2.250 . 0 0 "[ . 1 . 2]" 1
310 1 30 GLN H 1 30 GLN QE . . 5.300 4.279 3.986 4.648 . 0 0 "[ . 1 . 2]" 1
311 1 30 GLN H 1 33 ALA MB . . 4.520 4.254 4.020 4.520 0.000 19 0 "[ . 1 . 2]" 1
312 1 30 GLN HA 1 30 GLN HE21 . . 5.500 4.070 3.501 4.616 . 0 0 "[ . 1 . 2]" 1
313 1 30 GLN HA 1 30 GLN HE22 . . 5.500 5.390 5.089 5.496 . 0 0 "[ . 1 . 2]" 1
314 1 30 GLN QB 1 31 GLY H . . 3.930 2.624 2.479 2.679 . 0 0 "[ . 1 . 2]" 1
315 1 31 GLY H 1 32 GLY H . . 3.730 2.800 2.492 2.929 . 0 0 "[ . 1 . 2]" 1
316 1 31 GLY H 1 33 ALA MB . . 4.870 4.611 4.497 4.785 . 0 0 "[ . 1 . 2]" 1
317 1 32 GLY H 1 33 ALA H . . 4.190 2.462 2.314 2.840 . 0 0 "[ . 1 . 2]" 1
318 1 32 GLY H 1 33 ALA MB . . 4.760 4.078 3.876 4.455 . 0 0 "[ . 1 . 2]" 1
319 1 32 GLY H 1 35 GLN QB . . 5.340 4.992 4.436 5.325 . 0 0 "[ . 1 . 2]" 1
320 1 32 GLY QA 1 34 ARG H . . 4.350 4.033 3.829 4.344 . 0 0 "[ . 1 . 2]" 1
321 1 32 GLY QA 1 35 GLN H . . 4.420 3.241 3.098 3.383 . 0 0 "[ . 1 . 2]" 1
322 1 32 GLY QA 1 36 ARG H . . 5.170 3.807 3.258 4.179 . 0 0 "[ . 1 . 2]" 1
323 1 33 ALA H 1 33 ALA MB . . 3.190 2.115 2.025 2.234 . 0 0 "[ . 1 . 2]" 1
324 1 33 ALA H 1 34 ARG QB . . 5.340 4.889 4.520 5.248 . 0 0 "[ . 1 . 2]" 1
325 1 33 ALA H 1 34 ARG QG . . 4.750 4.309 3.857 4.703 . 0 0 "[ . 1 . 2]" 1
326 1 33 ALA H 1 35 GLN QB . . 5.270 4.893 4.518 5.182 . 0 0 "[ . 1 . 2]" 1
327 1 33 ALA MB 1 34 ARG H . . 4.170 2.536 2.228 2.771 . 0 0 "[ . 1 . 2]" 1
328 1 34 ARG H 1 34 ARG QB . . 3.100 2.434 2.271 2.622 . 0 0 "[ . 1 . 2]" 1
329 1 34 ARG H 1 34 ARG QD . . 4.660 3.774 2.786 4.399 . 0 0 "[ . 1 . 2]" 1
330 1 34 ARG H 1 34 ARG QG . . 3.740 2.296 1.950 2.673 . 0 0 "[ . 1 . 2]" 1
331 1 34 ARG H 1 35 GLN QB . . 4.710 4.456 4.222 4.659 . 0 0 "[ . 1 . 2]" 1
332 1 34 ARG H 1 35 GLN QG . . 5.110 4.667 3.984 5.106 . 0 0 "[ . 1 . 2]" 1
333 1 34 ARG HA 1 34 ARG QD . . 4.220 3.772 2.123 4.219 . 0 0 "[ . 1 . 2]" 1
334 1 34 ARG QB 1 35 GLN H . . 4.020 2.926 2.439 3.443 . 0 0 "[ . 1 . 2]" 1
335 1 34 ARG QD 1 35 GLN H . . 5.340 4.471 3.069 5.309 . 0 0 "[ . 1 . 2]" 1
336 1 35 GLN H 1 35 GLN QB . . 3.030 2.254 2.164 2.470 . 0 0 "[ . 1 . 2]" 1
337 1 35 GLN H 1 35 GLN QG . . 3.500 2.637 2.119 3.024 . 0 0 "[ . 1 . 2]" 1
338 1 35 GLN QG 1 36 ARG H . . 4.410 4.201 3.845 4.377 . 0 0 "[ . 1 . 2]" 1
339 1 36 ARG HA 1 36 ARG QD . . 4.290 3.387 1.998 4.262 . 0 0 "[ . 1 . 2]" 1
340 1 36 ARG HA 1 36 ARG QG . . 3.390 2.521 2.191 3.338 . 0 0 "[ . 1 . 2]" 1
341 1 37 GLY H 1 38 LEU H . . 3.800 2.916 2.718 3.100 . 0 0 "[ . 1 . 2]" 1
342 1 38 LEU H 1 38 LEU QB . . 3.010 2.422 2.038 3.004 . 0 0 "[ . 1 . 2]" 1
343 1 38 LEU H 1 38 LEU MD1 . . 5.050 3.991 2.288 4.513 . 0 0 "[ . 1 . 2]" 1
344 1 38 LEU H 1 38 LEU QD . . 4.380 3.254 1.931 3.998 . 0 0 "[ . 1 . 2]" 1
345 1 38 LEU H 1 38 LEU MD2 . . 5.050 3.682 1.934 4.613 . 0 0 "[ . 1 . 2]" 1
346 1 38 LEU H 1 38 LEU HG . . 4.430 3.670 2.057 4.426 . 0 0 "[ . 1 . 2]" 1
347 1 38 LEU HA 1 38 LEU QD . . 3.640 2.565 1.893 3.422 . 0 0 "[ . 1 . 2]" 1
348 1 38 LEU HA 1 38 LEU HG . . 3.840 3.166 2.297 3.691 . 0 0 "[ . 1 . 2]" 1
349 1 38 LEU MD1 1 39 GLY H . . 5.500 3.798 2.019 5.259 . 0 0 "[ . 1 . 2]" 1
350 1 38 LEU MD2 1 39 GLY H . . 5.500 4.102 2.922 5.209 . 0 0 "[ . 1 . 2]" 1
351 1 38 LEU HG 1 39 GLY H . . 5.250 4.029 2.009 5.113 . 0 0 "[ . 1 . 2]" 1
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