NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
514388 |
2l86   |
17394 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l86
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 363
_Distance_constraint_stats_list.Viol_count 419
_Distance_constraint_stats_list.Viol_total 510.893
_Distance_constraint_stats_list.Viol_max 0.331
_Distance_constraint_stats_list.Viol_rms 0.0229
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0610
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.068 0.068 13 0 "[ . 1 . 2]"
1 5 ALA 0.068 0.068 13 0 "[ . 1 . 2]"
1 6 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 1.277 0.049 15 0 "[ . 1 . 2]"
1 9 THR 6.978 0.152 19 0 "[ . 1 . 2]"
1 10 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ARG 1.616 0.053 19 0 "[ . 1 . 2]"
1 12 LEU 10.038 0.159 16 0 "[ . 1 . 2]"
1 13 ALA 0.075 0.024 15 0 "[ . 1 . 2]"
1 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PHE 10.194 0.331 5 0 "[ . 1 . 2]"
1 16 LEU 0.446 0.024 15 0 "[ . 1 . 2]"
1 17 VAL 3.410 0.115 3 0 "[ . 1 . 2]"
1 18 HIS 9.542 0.331 5 0 "[ . 1 . 2]"
1 19 SER 0.424 0.032 10 0 "[ . 1 . 2]"
1 20 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 0.268 0.015 6 0 "[ . 1 . 2]"
1 22 ASN 2.389 0.142 17 0 "[ . 1 . 2]"
1 23 PHE 0.194 0.038 17 0 "[ . 1 . 2]"
1 24 GLY 1.139 0.037 11 0 "[ . 1 . 2]"
1 25 ALA 0.847 0.037 11 0 "[ . 1 . 2]"
1 26 ILE 0.024 0.006 2 0 "[ . 1 . 2]"
1 27 LEU 0.027 0.014 9 0 "[ . 1 . 2]"
1 28 SER 0.001 0.001 11 0 "[ . 1 . 2]"
1 29 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASN 0.018 0.018 3 0 "[ . 1 . 2]"
1 32 VAL 0.015 0.008 20 0 "[ . 1 . 2]"
1 33 GLY 0.021 0.008 20 0 "[ . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ASN 0.006 0.003 10 0 "[ . 1 . 2]"
1 36 THR 0.085 0.023 20 0 "[ . 1 . 2]"
1 37 TYR 0.033 0.023 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 LYS QB 1 1 LYS QD . . 3.170 2.125 1.965 2.375 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS QB 1 1 LYS QE . . 4.210 3.313 2.125 3.739 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS QB 1 2 CYS H . . 3.740 2.682 1.957 3.610 . 0 0 "[ . 1 . 2]" 1
4 1 1 LYS QD 1 2 CYS H . . 4.500 3.887 2.437 4.494 . 0 0 "[ . 1 . 2]" 1
5 1 1 LYS QG 1 2 CYS H . . 4.280 3.669 2.189 4.266 . 0 0 "[ . 1 . 2]" 1
6 1 3 ASN H 1 4 THR H . . 4.370 2.809 2.197 4.356 . 0 0 "[ . 1 . 2]" 1
7 1 4 THR H 1 4 THR MG . . 4.080 3.302 2.005 4.039 . 0 0 "[ . 1 . 2]" 1
8 1 4 THR MG 1 5 ALA H . . 4.070 3.201 1.941 4.138 0.068 13 0 "[ . 1 . 2]" 1
9 1 5 ALA H 1 5 ALA MB . . 3.290 2.546 2.236 2.907 . 0 0 "[ . 1 . 2]" 1
10 1 5 ALA MB 1 6 THR H . . 3.450 2.205 1.864 2.849 . 0 0 "[ . 1 . 2]" 1
11 1 6 THR H 1 6 THR HB . . 4.120 2.912 2.480 3.619 . 0 0 "[ . 1 . 2]" 1
12 1 6 THR H 1 6 THR MG . . 3.950 2.644 1.953 3.763 . 0 0 "[ . 1 . 2]" 1
13 1 6 THR H 1 7 CYS H . . 4.830 2.751 2.715 2.781 . 0 0 "[ . 1 . 2]" 1
14 1 6 THR HA 1 6 THR MG . . 3.310 2.668 2.229 3.212 . 0 0 "[ . 1 . 2]" 1
15 1 6 THR MG 1 7 CYS H . . 4.020 3.267 2.186 4.002 . 0 0 "[ . 1 . 2]" 1
16 1 7 CYS H 1 8 ALA H . . 4.030 2.776 2.773 2.778 . 0 0 "[ . 1 . 2]" 1
17 1 7 CYS QB 1 8 ALA MB . . 4.500 4.152 4.128 4.233 . 0 0 "[ . 1 . 2]" 1
18 1 8 ALA H 1 9 THR H . . 4.760 2.895 2.890 2.906 . 0 0 "[ . 1 . 2]" 1
19 1 8 ALA H 1 10 GLN H . . 4.720 4.464 4.443 4.498 . 0 0 "[ . 1 . 2]" 1
20 1 8 ALA H 1 11 ARG QB . . 4.720 4.731 4.720 4.765 0.045 20 0 "[ . 1 . 2]" 1
21 1 8 ALA HA 1 11 ARG H . . 4.160 3.618 3.610 3.623 . 0 0 "[ . 1 . 2]" 1
22 1 8 ALA HA 1 11 ARG HB2 . . 4.500 2.799 2.628 3.675 . 0 0 "[ . 1 . 2]" 1
23 1 8 ALA HA 1 11 ARG QB . . 3.940 2.657 2.594 2.713 . 0 0 "[ . 1 . 2]" 1
24 1 8 ALA HA 1 11 ARG HB3 . . 4.500 3.799 2.760 4.037 . 0 0 "[ . 1 . 2]" 1
25 1 8 ALA HA 1 11 ARG HD2 . . 4.870 4.565 3.171 4.883 0.013 11 0 "[ . 1 . 2]" 1
26 1 8 ALA HA 1 11 ARG QD . . 4.270 3.307 3.113 3.573 . 0 0 "[ . 1 . 2]" 1
27 1 8 ALA HA 1 11 ARG HD3 . . 4.870 3.679 3.149 4.902 0.032 12 0 "[ . 1 . 2]" 1
28 1 8 ALA HA 1 12 LEU H . . 4.270 3.610 3.590 3.629 . 0 0 "[ . 1 . 2]" 1
29 1 8 ALA MB 1 9 THR H . . 3.760 2.568 2.561 2.588 . 0 0 "[ . 1 . 2]" 1
30 1 8 ALA MB 1 9 THR HA . . 4.190 3.822 3.820 3.827 . 0 0 "[ . 1 . 2]" 1
31 1 8 ALA MB 1 10 GLN H . . 5.020 4.634 4.619 4.656 . 0 0 "[ . 1 . 2]" 1
32 1 8 ALA MB 1 11 ARG H . . 4.760 4.803 4.795 4.809 0.049 15 0 "[ . 1 . 2]" 1
33 1 8 ALA MB 1 11 ARG QD . . 4.790 4.500 4.185 4.772 . 0 0 "[ . 1 . 2]" 1
34 1 9 THR H 1 10 GLN H . . 4.920 2.764 2.754 2.785 . 0 0 "[ . 1 . 2]" 1
35 1 9 THR H 1 10 GLN QB . . 5.160 4.474 4.416 4.928 . 0 0 "[ . 1 . 2]" 1
36 1 9 THR H 1 11 ARG H . . 4.960 4.380 4.353 4.393 . 0 0 "[ . 1 . 2]" 1
37 1 9 THR H 1 12 LEU H . . 4.880 4.971 4.953 4.979 0.099 15 0 "[ . 1 . 2]" 1
38 1 9 THR HA 1 9 THR MG . . 3.100 2.184 2.182 2.189 . 0 0 "[ . 1 . 2]" 1
39 1 9 THR HA 1 11 ARG H . . 5.030 4.824 4.800 4.835 . 0 0 "[ . 1 . 2]" 1
40 1 9 THR HA 1 12 LEU H . . 4.450 4.151 4.141 4.155 . 0 0 "[ . 1 . 2]" 1
41 1 9 THR HA 1 12 LEU HB2 . . 4.270 3.541 3.539 3.543 . 0 0 "[ . 1 . 2]" 1
42 1 9 THR HA 1 12 LEU HB3 . . 3.880 3.710 3.690 3.730 . 0 0 "[ . 1 . 2]" 1
43 1 9 THR HA 1 13 ALA H . . 5.180 3.761 3.742 3.792 . 0 0 "[ . 1 . 2]" 1
44 1 9 THR HA 1 13 ALA MB . . 5.340 4.125 4.104 4.165 . 0 0 "[ . 1 . 2]" 1
45 1 9 THR HB 1 10 GLN H . . 4.960 2.581 2.542 2.605 . 0 0 "[ . 1 . 2]" 1
46 1 9 THR MG 1 12 LEU HB2 . . 4.840 4.962 4.958 4.967 0.127 20 0 "[ . 1 . 2]" 1
47 1 9 THR MG 1 12 LEU HB3 . . 4.490 4.626 4.611 4.642 0.152 19 0 "[ . 1 . 2]" 1
48 1 10 GLN H 1 10 GLN HB2 . . 4.020 2.197 2.054 2.687 . 0 0 "[ . 1 . 2]" 1
49 1 10 GLN H 1 10 GLN HB3 . . 4.020 3.083 2.623 3.590 . 0 0 "[ . 1 . 2]" 1
50 1 10 GLN H 1 10 GLN HG2 . . 4.790 4.289 2.327 4.587 . 0 0 "[ . 1 . 2]" 1
51 1 10 GLN H 1 10 GLN QG . . 4.100 3.648 2.137 3.986 . 0 0 "[ . 1 . 2]" 1
52 1 10 GLN H 1 10 GLN HG3 . . 4.790 3.990 2.489 4.444 . 0 0 "[ . 1 . 2]" 1
53 1 10 GLN H 1 11 ARG H . . 4.340 2.749 2.745 2.752 . 0 0 "[ . 1 . 2]" 1
54 1 10 GLN H 1 11 ARG HA . . 5.430 5.327 5.324 5.329 . 0 0 "[ . 1 . 2]" 1
55 1 10 GLN HA 1 10 GLN HG2 . . 3.890 2.938 2.013 3.584 . 0 0 "[ . 1 . 2]" 1
56 1 10 GLN HA 1 10 GLN QG . . 3.410 2.237 1.995 2.540 . 0 0 "[ . 1 . 2]" 1
57 1 10 GLN HA 1 10 GLN HG3 . . 3.890 2.572 2.046 3.718 . 0 0 "[ . 1 . 2]" 1
58 1 10 GLN HA 1 13 ALA H . . 4.570 4.020 4.008 4.032 . 0 0 "[ . 1 . 2]" 1
59 1 10 GLN HA 1 13 ALA MB . . 3.470 2.786 2.774 2.797 . 0 0 "[ . 1 . 2]" 1
60 1 10 GLN HA 1 14 ASN H . . 4.940 4.241 4.232 4.251 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLN QB 1 13 ALA MB . . 4.560 4.523 4.334 4.546 . 0 0 "[ . 1 . 2]" 1
62 1 10 GLN HB2 1 11 ARG H . . 4.350 3.185 2.315 3.676 . 0 0 "[ . 1 . 2]" 1
63 1 10 GLN HB2 1 13 ALA MB . . 5.240 5.151 4.980 5.227 . 0 0 "[ . 1 . 2]" 1
64 1 10 GLN HB3 1 11 ARG H . . 4.350 2.589 2.318 3.618 . 0 0 "[ . 1 . 2]" 1
65 1 10 GLN HB3 1 13 ALA MB . . 5.240 5.028 4.636 5.220 . 0 0 "[ . 1 . 2]" 1
66 1 10 GLN QG 1 13 ALA MB . . 4.730 4.083 3.945 4.661 . 0 0 "[ . 1 . 2]" 1
67 1 10 GLN HG2 1 11 ARG H . . 5.240 4.479 3.740 4.909 . 0 0 "[ . 1 . 2]" 1
68 1 10 GLN HG3 1 11 ARG H . . 5.240 4.721 3.960 4.995 . 0 0 "[ . 1 . 2]" 1
69 1 11 ARG H 1 11 ARG HB2 . . 3.960 2.146 2.063 2.456 . 0 0 "[ . 1 . 2]" 1
70 1 11 ARG H 1 11 ARG QB . . 3.470 2.108 2.045 2.241 . 0 0 "[ . 1 . 2]" 1
71 1 11 ARG H 1 11 ARG HB3 . . 3.960 3.342 2.586 3.494 . 0 0 "[ . 1 . 2]" 1
72 1 11 ARG H 1 11 ARG QD . . 4.520 3.511 2.930 4.342 . 0 0 "[ . 1 . 2]" 1
73 1 11 ARG H 1 11 ARG QG . . 3.920 3.305 3.091 3.973 0.053 19 0 "[ . 1 . 2]" 1
74 1 11 ARG HA 1 11 ARG HD2 . . 4.510 4.408 4.239 4.521 0.011 7 0 "[ . 1 . 2]" 1
75 1 11 ARG HA 1 11 ARG QD . . 3.940 3.830 3.685 3.952 0.012 20 0 "[ . 1 . 2]" 1
76 1 11 ARG HA 1 11 ARG HD3 . . 4.510 4.224 3.904 4.454 . 0 0 "[ . 1 . 2]" 1
77 1 11 ARG HA 1 11 ARG HE . . 5.250 4.912 4.087 5.254 0.004 11 0 "[ . 1 . 2]" 1
78 1 11 ARG HA 1 14 ASN H . . 3.900 3.602 3.601 3.605 . 0 0 "[ . 1 . 2]" 1
79 1 11 ARG HA 1 14 ASN HB2 . . 3.840 2.862 2.695 3.126 . 0 0 "[ . 1 . 2]" 1
80 1 11 ARG HA 1 14 ASN HB3 . . 4.290 3.522 3.192 3.754 . 0 0 "[ . 1 . 2]" 1
81 1 11 ARG HA 1 14 ASN QD . . 5.010 4.356 3.406 4.843 . 0 0 "[ . 1 . 2]" 1
82 1 11 ARG QB 1 11 ARG QD . . 3.290 2.104 1.960 2.388 . 0 0 "[ . 1 . 2]" 1
83 1 11 ARG QB 1 12 LEU H . . 4.130 2.278 2.090 2.315 . 0 0 "[ . 1 . 2]" 1
84 1 11 ARG QB 1 14 ASN H . . 5.340 4.761 4.735 4.902 . 0 0 "[ . 1 . 2]" 1
85 1 11 ARG HB2 1 11 ARG HE . . 4.140 3.497 2.353 4.152 0.012 2 0 "[ . 1 . 2]" 1
86 1 11 ARG HB3 1 11 ARG HE . . 4.140 3.629 3.315 4.181 0.041 13 0 "[ . 1 . 2]" 1
87 1 11 ARG HE 1 11 ARG QG . . 3.850 2.545 2.061 3.294 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG QG 1 14 ASN HB2 . . 4.870 4.518 4.344 4.775 . 0 0 "[ . 1 . 2]" 1
89 1 12 LEU H 1 12 LEU HB2 . . 3.990 2.061 2.058 2.064 . 0 0 "[ . 1 . 2]" 1
90 1 12 LEU H 1 12 LEU HB3 . . 3.540 3.166 3.162 3.171 . 0 0 "[ . 1 . 2]" 1
91 1 12 LEU H 1 12 LEU MD1 . . 3.780 3.229 3.221 3.237 . 0 0 "[ . 1 . 2]" 1
92 1 12 LEU H 1 12 LEU MD2 . . 4.270 4.082 4.079 4.086 . 0 0 "[ . 1 . 2]" 1
93 1 12 LEU H 1 12 LEU HG . . 4.640 4.496 4.493 4.499 . 0 0 "[ . 1 . 2]" 1
94 1 12 LEU H 1 13 ALA H . . 4.310 3.021 3.011 3.026 . 0 0 "[ . 1 . 2]" 1
95 1 12 LEU H 1 13 ALA MB . . 4.590 4.571 4.564 4.573 . 0 0 "[ . 1 . 2]" 1
96 1 12 LEU HA 1 12 LEU MD1 . . 3.140 1.870 1.867 1.874 . 0 0 "[ . 1 . 2]" 1
97 1 12 LEU HA 1 15 PHE H . . 3.880 3.308 3.288 3.316 . 0 0 "[ . 1 . 2]" 1
98 1 12 LEU HA 1 15 PHE HB2 . . 4.280 4.074 4.020 4.096 . 0 0 "[ . 1 . 2]" 1
99 1 12 LEU HA 1 15 PHE HB3 . . 4.020 2.620 2.583 2.636 . 0 0 "[ . 1 . 2]" 1
100 1 12 LEU HA 1 15 PHE QD . . 3.770 3.382 3.372 3.404 . 0 0 "[ . 1 . 2]" 1
101 1 12 LEU HA 1 16 LEU H . . 4.730 4.327 4.322 4.329 . 0 0 "[ . 1 . 2]" 1
102 1 12 LEU HA 1 16 LEU QD . . 3.620 3.161 3.125 3.224 . 0 0 "[ . 1 . 2]" 1
103 1 12 LEU HB2 1 12 LEU MD1 . . 3.500 2.395 2.393 2.397 . 0 0 "[ . 1 . 2]" 1
104 1 12 LEU HB2 1 12 LEU MD2 . . 3.270 2.351 2.349 2.353 . 0 0 "[ . 1 . 2]" 1
105 1 12 LEU HB2 1 13 ALA H . . 4.160 3.154 3.151 3.159 . 0 0 "[ . 1 . 2]" 1
106 1 12 LEU HB2 1 13 ALA HA . . 5.480 5.273 5.267 5.279 . 0 0 "[ . 1 . 2]" 1
107 1 12 LEU HB2 1 13 ALA MB . . 5.020 4.770 4.767 4.774 . 0 0 "[ . 1 . 2]" 1
108 1 12 LEU HB2 1 14 ASN H . . 5.500 5.250 5.244 5.253 . 0 0 "[ . 1 . 2]" 1
109 1 12 LEU HB3 1 12 LEU MD1 . . 3.220 3.207 3.205 3.208 . 0 0 "[ . 1 . 2]" 1
110 1 12 LEU HB3 1 12 LEU MD2 . . 2.750 2.355 2.352 2.356 . 0 0 "[ . 1 . 2]" 1
111 1 12 LEU HB3 1 13 ALA H . . 3.790 2.318 2.309 2.335 . 0 0 "[ . 1 . 2]" 1
112 1 12 LEU HB3 1 13 ALA HA . . 4.160 3.727 3.725 3.729 . 0 0 "[ . 1 . 2]" 1
113 1 12 LEU HB3 1 13 ALA MB . . 4.280 3.799 3.792 3.809 . 0 0 "[ . 1 . 2]" 1
114 1 12 LEU HB3 1 14 ASN H . . 5.170 4.730 4.726 4.736 . 0 0 "[ . 1 . 2]" 1
115 1 12 LEU HB3 1 15 PHE H . . 5.160 5.126 5.108 5.135 . 0 0 "[ . 1 . 2]" 1
116 1 12 LEU HB3 1 15 PHE QD . . 5.180 5.202 5.199 5.205 0.025 17 0 "[ . 1 . 2]" 1
117 1 12 LEU MD1 1 15 PHE HB2 . . 4.630 4.546 4.500 4.566 . 0 0 "[ . 1 . 2]" 1
118 1 12 LEU MD1 1 15 PHE HB3 . . 3.950 3.437 3.406 3.450 . 0 0 "[ . 1 . 2]" 1
119 1 12 LEU MD1 1 15 PHE QD . . 3.420 3.153 3.135 3.190 . 0 0 "[ . 1 . 2]" 1
120 1 12 LEU MD1 1 15 PHE QE . . 4.210 4.341 4.324 4.369 0.159 16 0 "[ . 1 . 2]" 1
121 1 12 LEU HG 1 13 ALA HA . . 5.110 4.948 4.933 4.969 . 0 0 "[ . 1 . 2]" 1
122 1 12 LEU HG 1 15 PHE QD . . 4.290 3.464 3.462 3.468 . 0 0 "[ . 1 . 2]" 1
123 1 12 LEU HG 1 16 LEU QB . . 5.070 4.806 4.782 4.822 . 0 0 "[ . 1 . 2]" 1
124 1 12 LEU HG 1 16 LEU QD . . 3.520 2.231 2.211 2.267 . 0 0 "[ . 1 . 2]" 1
125 1 13 ALA H 1 13 ALA MB . . 3.290 2.239 2.238 2.240 . 0 0 "[ . 1 . 2]" 1
126 1 13 ALA H 1 14 ASN H . . 4.220 2.824 2.820 2.827 . 0 0 "[ . 1 . 2]" 1
127 1 13 ALA H 1 16 LEU QD . . 4.100 3.678 3.642 3.722 . 0 0 "[ . 1 . 2]" 1
128 1 13 ALA HA 1 16 LEU H . . 4.690 3.402 3.394 3.422 . 0 0 "[ . 1 . 2]" 1
129 1 13 ALA HA 1 16 LEU HB2 . . 4.650 2.429 2.411 2.471 . 0 0 "[ . 1 . 2]" 1
130 1 13 ALA HA 1 16 LEU HB3 . . 4.650 3.921 3.881 3.970 . 0 0 "[ . 1 . 2]" 1
131 1 13 ALA HA 1 16 LEU MD1 . . 3.780 2.932 2.846 2.987 . 0 0 "[ . 1 . 2]" 1
132 1 13 ALA HA 1 16 LEU QD . . 3.080 2.690 2.654 2.745 . 0 0 "[ . 1 . 2]" 1
133 1 13 ALA HA 1 16 LEU MD2 . . 3.780 3.133 3.031 3.203 . 0 0 "[ . 1 . 2]" 1
134 1 13 ALA MB 1 14 ASN H . . 3.530 2.641 2.635 2.648 . 0 0 "[ . 1 . 2]" 1
135 1 13 ALA MB 1 14 ASN HA . . 4.080 3.855 3.852 3.860 . 0 0 "[ . 1 . 2]" 1
136 1 13 ALA MB 1 14 ASN HB2 . . 4.220 3.992 3.939 4.058 . 0 0 "[ . 1 . 2]" 1
137 1 13 ALA MB 1 16 LEU HB2 . . 5.500 3.992 3.974 4.035 . 0 0 "[ . 1 . 2]" 1
138 1 13 ALA MB 1 16 LEU HB3 . . 5.500 5.067 5.026 5.125 . 0 0 "[ . 1 . 2]" 1
139 1 13 ALA MB 1 16 LEU MD1 . . 4.230 4.178 4.110 4.219 . 0 0 "[ . 1 . 2]" 1
140 1 13 ALA MB 1 16 LEU MD2 . . 4.230 4.180 4.098 4.254 0.024 15 0 "[ . 1 . 2]" 1
141 1 13 ALA MB 1 17 VAL MG1 . . 5.060 3.768 3.766 3.769 . 0 0 "[ . 1 . 2]" 1
142 1 14 ASN H 1 14 ASN HB2 . . 3.650 2.132 2.070 2.276 . 0 0 "[ . 1 . 2]" 1
143 1 14 ASN H 1 14 ASN HB3 . . 3.710 3.088 2.827 3.266 . 0 0 "[ . 1 . 2]" 1
144 1 14 ASN H 1 14 ASN QD . . 5.340 4.091 3.122 4.739 . 0 0 "[ . 1 . 2]" 1
145 1 14 ASN H 1 15 PHE HB2 . . 5.500 5.382 5.340 5.396 . 0 0 "[ . 1 . 2]" 1
146 1 14 ASN H 1 15 PHE HB3 . . 4.740 4.524 4.508 4.530 . 0 0 "[ . 1 . 2]" 1
147 1 14 ASN H 1 16 LEU QD . . 4.790 4.464 4.440 4.529 . 0 0 "[ . 1 . 2]" 1
148 1 14 ASN H 1 17 VAL MG1 . . 4.650 3.974 3.938 3.987 . 0 0 "[ . 1 . 2]" 1
149 1 14 ASN HA 1 14 ASN QD . . 4.410 3.325 2.528 3.854 . 0 0 "[ . 1 . 2]" 1
150 1 14 ASN HA 1 17 VAL HB . . 4.620 4.450 4.364 4.482 . 0 0 "[ . 1 . 2]" 1
151 1 14 ASN HB2 1 15 PHE H . . 4.160 3.412 3.213 3.675 . 0 0 "[ . 1 . 2]" 1
152 1 14 ASN HB2 1 17 VAL MG1 . . 4.580 4.336 4.217 4.425 . 0 0 "[ . 1 . 2]" 1
153 1 14 ASN HB3 1 15 PHE H . . 4.090 2.871 2.703 3.019 . 0 0 "[ . 1 . 2]" 1
154 1 14 ASN HB3 1 15 PHE HB3 . . 4.830 4.655 4.489 4.813 . 0 0 "[ . 1 . 2]" 1
155 1 14 ASN HB3 1 17 VAL MG1 . . 4.780 4.256 4.129 4.387 . 0 0 "[ . 1 . 2]" 1
156 1 15 PHE H 1 15 PHE HB2 . . 3.980 2.950 2.939 2.955 . 0 0 "[ . 1 . 2]" 1
157 1 15 PHE H 1 15 PHE HB3 . . 3.780 2.212 2.206 2.220 . 0 0 "[ . 1 . 2]" 1
158 1 15 PHE H 1 15 PHE QD . . 4.170 4.004 4.001 4.010 . 0 0 "[ . 1 . 2]" 1
159 1 15 PHE H 1 16 LEU QD . . 3.810 3.668 3.633 3.744 . 0 0 "[ . 1 . 2]" 1
160 1 15 PHE H 1 18 HIS H . . 5.060 4.656 4.651 4.668 . 0 0 "[ . 1 . 2]" 1
161 1 15 PHE H 1 18 HIS HD2 . . 5.500 4.855 4.843 4.860 . 0 0 "[ . 1 . 2]" 1
162 1 15 PHE HA 1 15 PHE QD . . 3.290 2.752 2.743 2.775 . 0 0 "[ . 1 . 2]" 1
163 1 15 PHE HA 1 18 HIS H . . 4.580 3.526 3.512 3.562 . 0 0 "[ . 1 . 2]" 1
164 1 15 PHE HA 1 18 HIS HB2 . . 4.140 3.090 3.085 3.102 . 0 0 "[ . 1 . 2]" 1
165 1 15 PHE HA 1 18 HIS HD2 . . 4.220 4.548 4.543 4.551 0.331 5 0 "[ . 1 . 2]" 1
166 1 15 PHE HB2 1 16 LEU H . . 4.500 4.292 4.290 4.295 . 0 0 "[ . 1 . 2]" 1
167 1 15 PHE HB2 1 16 LEU QD . . 4.760 4.416 4.358 4.495 . 0 0 "[ . 1 . 2]" 1
168 1 15 PHE HB3 1 16 LEU H . . 4.360 3.149 3.145 3.156 . 0 0 "[ . 1 . 2]" 1
169 1 15 PHE HB3 1 16 LEU QB . . 5.290 4.707 4.688 4.720 . 0 0 "[ . 1 . 2]" 1
170 1 15 PHE HB3 1 16 LEU QD . . 3.890 3.059 2.997 3.137 . 0 0 "[ . 1 . 2]" 1
171 1 15 PHE QD 1 16 LEU HA . . 4.110 3.946 3.911 3.961 . 0 0 "[ . 1 . 2]" 1
172 1 15 PHE QD 1 16 LEU QD . . 2.850 2.035 1.948 2.094 . 0 0 "[ . 1 . 2]" 1
173 1 15 PHE QD 1 22 ASN H . . 4.620 4.171 4.111 4.311 . 0 0 "[ . 1 . 2]" 1
174 1 15 PHE QD 1 22 ASN QB . . 4.250 4.260 4.251 4.264 0.014 7 0 "[ . 1 . 2]" 1
175 1 15 PHE QE 1 16 LEU HA . . 4.540 4.559 4.556 4.560 0.020 14 0 "[ . 1 . 2]" 1
176 1 15 PHE QE 1 16 LEU QD . . 3.370 3.256 3.212 3.328 . 0 0 "[ . 1 . 2]" 1
177 1 16 LEU H 1 16 LEU MD1 . . 4.470 2.542 2.524 2.600 . 0 0 "[ . 1 . 2]" 1
178 1 16 LEU H 1 16 LEU QD . . 3.300 2.520 2.502 2.576 . 0 0 "[ . 1 . 2]" 1
179 1 16 LEU H 1 16 LEU MD2 . . 4.470 4.131 4.089 4.169 . 0 0 "[ . 1 . 2]" 1
180 1 16 LEU H 1 17 VAL H . . 4.210 2.438 2.399 2.453 . 0 0 "[ . 1 . 2]" 1
181 1 16 LEU H 1 17 VAL MG1 . . 4.780 3.442 3.415 3.452 . 0 0 "[ . 1 . 2]" 1
182 1 16 LEU HA 1 16 LEU QD . . 3.470 2.600 2.541 2.649 . 0 0 "[ . 1 . 2]" 1
183 1 16 LEU HA 1 17 VAL MG1 . . 5.060 4.931 4.929 4.935 . 0 0 "[ . 1 . 2]" 1
184 1 16 LEU HA 1 18 HIS H . . 5.020 4.367 4.363 4.372 . 0 0 "[ . 1 . 2]" 1
185 1 16 LEU QB 1 16 LEU QD . . 2.830 1.916 1.908 1.924 . 0 0 "[ . 1 . 2]" 1
186 1 16 LEU QB 1 17 VAL H . . 3.870 2.655 2.644 2.674 . 0 0 "[ . 1 . 2]" 1
187 1 16 LEU QB 1 17 VAL HA . . 4.430 3.848 3.841 3.857 . 0 0 "[ . 1 . 2]" 1
188 1 16 LEU QB 1 17 VAL MG2 . . 5.340 5.013 5.009 5.022 . 0 0 "[ . 1 . 2]" 1
189 1 16 LEU HB2 1 17 VAL H . . 4.540 2.814 2.800 2.839 . 0 0 "[ . 1 . 2]" 1
190 1 16 LEU HB3 1 17 VAL H . . 4.540 3.255 3.217 3.299 . 0 0 "[ . 1 . 2]" 1
191 1 16 LEU QD 1 18 HIS H . . 5.440 5.187 5.163 5.224 . 0 0 "[ . 1 . 2]" 1
192 1 17 VAL H 1 17 VAL HB . . 3.810 2.759 2.747 2.765 . 0 0 "[ . 1 . 2]" 1
193 1 17 VAL H 1 17 VAL MG1 . . 3.260 1.830 1.825 1.843 . 0 0 "[ . 1 . 2]" 1
194 1 17 VAL H 1 17 VAL MG2 . . 3.980 3.772 3.770 3.775 . 0 0 "[ . 1 . 2]" 1
195 1 17 VAL HA 1 17 VAL MG1 . . 3.220 3.204 3.203 3.205 . 0 0 "[ . 1 . 2]" 1
196 1 17 VAL HA 1 17 VAL MG2 . . 3.090 2.412 2.404 2.415 . 0 0 "[ . 1 . 2]" 1
197 1 17 VAL HA 1 18 HIS HD2 . . 5.460 5.569 5.557 5.575 0.115 3 0 "[ . 1 . 2]" 1
198 1 17 VAL HA 1 19 SER H . . 4.760 4.227 4.153 4.252 . 0 0 "[ . 1 . 2]" 1
199 1 17 VAL HB 1 18 HIS H . . 4.300 4.087 4.075 4.092 . 0 0 "[ . 1 . 2]" 1
200 1 17 VAL HB 1 18 HIS HD2 . . 4.930 4.833 4.814 4.841 . 0 0 "[ . 1 . 2]" 1
201 1 17 VAL MG1 1 18 HIS H . . 3.870 2.241 2.228 2.249 . 0 0 "[ . 1 . 2]" 1
202 1 17 VAL MG1 1 18 HIS HB2 . . 3.890 3.382 3.375 3.385 . 0 0 "[ . 1 . 2]" 1
203 1 17 VAL MG1 1 18 HIS HB3 . . 4.780 4.295 4.293 4.297 . 0 0 "[ . 1 . 2]" 1
204 1 17 VAL MG1 1 18 HIS HD2 . . 4.070 1.892 1.883 1.897 . 0 0 "[ . 1 . 2]" 1
205 1 17 VAL MG1 1 18 HIS HE1 . . 4.660 4.315 4.292 4.365 . 0 0 "[ . 1 . 2]" 1
206 1 17 VAL MG1 1 19 SER H . . 4.810 4.824 4.771 4.842 0.032 10 0 "[ . 1 . 2]" 1
207 1 17 VAL MG2 1 18 HIS H . . 3.930 3.605 3.600 3.611 . 0 0 "[ . 1 . 2]" 1
208 1 17 VAL MG2 1 18 HIS HB2 . . 5.080 4.881 4.871 4.906 . 0 0 "[ . 1 . 2]" 1
209 1 17 VAL MG2 1 18 HIS HB3 . . 5.390 5.150 5.130 5.197 . 0 0 "[ . 1 . 2]" 1
210 1 17 VAL MG2 1 18 HIS HD2 . . 3.840 3.880 3.876 3.890 0.050 16 0 "[ . 1 . 2]" 1
211 1 17 VAL MG2 1 18 HIS HE1 . . 4.920 4.335 4.276 4.477 . 0 0 "[ . 1 . 2]" 1
212 1 17 VAL MG2 1 19 SER H . . 5.080 4.579 4.531 4.598 . 0 0 "[ . 1 . 2]" 1
213 1 18 HIS H 1 18 HIS HB2 . . 4.060 2.477 2.450 2.487 . 0 0 "[ . 1 . 2]" 1
214 1 18 HIS H 1 18 HIS HB3 . . 4.030 3.681 3.666 3.687 . 0 0 "[ . 1 . 2]" 1
215 1 18 HIS H 1 19 SER H . . 4.110 3.529 3.501 3.567 . 0 0 "[ . 1 . 2]" 1
216 1 18 HIS HB2 1 18 HIS HD2 . . 3.920 2.777 2.773 2.785 . 0 0 "[ . 1 . 2]" 1
217 1 18 HIS HB3 1 19 SER H . . 4.650 4.303 4.291 4.320 . 0 0 "[ . 1 . 2]" 1
218 1 19 SER H 1 19 SER QB . . 3.690 2.273 2.074 2.866 . 0 0 "[ . 1 . 2]" 1
219 1 19 SER HA 1 21 ASN H . . 4.320 3.974 3.913 4.157 . 0 0 "[ . 1 . 2]" 1
220 1 19 SER HA 1 21 ASN QB . . 4.960 4.187 4.125 4.370 . 0 0 "[ . 1 . 2]" 1
221 1 19 SER QB 1 20 SER H . . 4.090 3.053 2.811 3.557 . 0 0 "[ . 1 . 2]" 1
222 1 20 SER H 1 20 SER QB . . 3.520 2.269 2.043 2.912 . 0 0 "[ . 1 . 2]" 1
223 1 20 SER HA 1 20 SER QB . . 2.790 2.387 2.159 2.547 . 0 0 "[ . 1 . 2]" 1
224 1 20 SER HA 1 21 ASN QB . . 5.500 5.253 5.241 5.287 . 0 0 "[ . 1 . 2]" 1
225 1 20 SER HA 1 22 ASN H . . 4.670 3.801 3.772 3.882 . 0 0 "[ . 1 . 2]" 1
226 1 20 SER HA 1 23 PHE H . . 5.010 3.471 3.424 3.579 . 0 0 "[ . 1 . 2]" 1
227 1 20 SER HA 1 23 PHE QB . . 4.920 3.586 3.497 3.745 . 0 0 "[ . 1 . 2]" 1
228 1 20 SER HA 1 24 GLY H . . 4.760 4.213 4.155 4.306 . 0 0 "[ . 1 . 2]" 1
229 1 21 ASN H 1 21 ASN QB . . 3.240 2.270 2.263 2.278 . 0 0 "[ . 1 . 2]" 1
230 1 21 ASN H 1 21 ASN QD . . 5.100 4.041 3.769 4.383 . 0 0 "[ . 1 . 2]" 1
231 1 21 ASN H 1 22 ASN H . . 3.820 2.775 2.770 2.783 . 0 0 "[ . 1 . 2]" 1
232 1 21 ASN QB 1 21 ASN HD22 . . 3.650 3.346 3.239 3.428 . 0 0 "[ . 1 . 2]" 1
233 1 21 ASN QB 1 25 ALA HA . . 5.040 5.049 5.037 5.055 0.015 6 0 "[ . 1 . 2]" 1
234 1 21 ASN QB 1 25 ALA MB . . 4.550 3.582 3.517 3.694 . 0 0 "[ . 1 . 2]" 1
235 1 21 ASN QD 1 25 ALA MB . . 4.300 4.259 4.198 4.312 0.012 13 0 "[ . 1 . 2]" 1
236 1 22 ASN H 1 22 ASN QB . . 3.160 2.218 2.205 2.253 . 0 0 "[ . 1 . 2]" 1
237 1 22 ASN H 1 22 ASN HD21 . . 5.500 4.239 4.204 4.340 . 0 0 "[ . 1 . 2]" 1
238 1 22 ASN H 1 22 ASN HD22 . . 5.500 5.572 5.547 5.642 0.142 17 0 "[ . 1 . 2]" 1
239 1 22 ASN H 1 24 GLY H . . 4.220 4.248 4.232 4.256 0.036 5 0 "[ . 1 . 2]" 1
240 1 22 ASN H 1 25 ALA H . . 4.770 4.685 4.658 4.757 . 0 0 "[ . 1 . 2]" 1
241 1 22 ASN HD21 1 23 PHE H . . 5.500 3.298 2.798 4.785 . 0 0 "[ . 1 . 2]" 1
242 1 22 ASN HD22 1 23 PHE H . . 5.500 4.647 4.344 5.538 0.038 17 0 "[ . 1 . 2]" 1
243 1 23 PHE H 1 23 PHE QB . . 3.160 2.236 2.145 2.310 . 0 0 "[ . 1 . 2]" 1
244 1 23 PHE H 1 24 GLY QA . . 5.000 4.292 4.279 4.299 . 0 0 "[ . 1 . 2]" 1
245 1 23 PHE H 1 25 ALA H . . 4.370 3.714 3.690 3.755 . 0 0 "[ . 1 . 2]" 1
246 1 23 PHE HA 1 23 PHE QD . . 3.090 2.269 2.077 2.509 . 0 0 "[ . 1 . 2]" 1
247 1 23 PHE HA 1 23 PHE QE . . 4.460 4.327 4.210 4.443 . 0 0 "[ . 1 . 2]" 1
248 1 23 PHE HA 1 25 ALA H . . 4.320 3.937 3.869 3.991 . 0 0 "[ . 1 . 2]" 1
249 1 23 PHE HA 1 26 ILE HB . . 5.360 4.323 4.249 4.384 . 0 0 "[ . 1 . 2]" 1
250 1 23 PHE QB 1 24 GLY H . . 3.640 2.451 2.391 2.565 . 0 0 "[ . 1 . 2]" 1
251 1 23 PHE QB 1 24 GLY QA . . 4.460 3.619 3.456 3.784 . 0 0 "[ . 1 . 2]" 1
252 1 23 PHE QB 1 25 ALA H . . 4.670 4.443 4.379 4.496 . 0 0 "[ . 1 . 2]" 1
253 1 23 PHE QB 1 26 ILE MD . . 4.090 3.817 3.775 3.863 . 0 0 "[ . 1 . 2]" 1
254 1 23 PHE QD 1 24 GLY QA . . 4.470 4.170 3.999 4.457 . 0 0 "[ . 1 . 2]" 1
255 1 23 PHE QD 1 26 ILE HB . . 4.380 3.750 3.281 4.183 . 0 0 "[ . 1 . 2]" 1
256 1 23 PHE QD 1 26 ILE QG . . 4.420 4.389 4.290 4.426 0.006 2 0 "[ . 1 . 2]" 1
257 1 24 GLY H 1 25 ALA MB . . 4.550 4.393 4.389 4.403 . 0 0 "[ . 1 . 2]" 1
258 1 24 GLY H 1 26 ILE MD . . 4.720 4.270 4.229 4.306 . 0 0 "[ . 1 . 2]" 1
259 1 24 GLY QA 1 26 ILE H . . 4.410 3.522 3.514 3.541 . 0 0 "[ . 1 . 2]" 1
260 1 24 GLY QA 1 27 LEU H . . 4.610 2.970 2.964 2.981 . 0 0 "[ . 1 . 2]" 1
261 1 24 GLY QA 1 27 LEU HG . . 5.010 4.352 3.470 4.844 . 0 0 "[ . 1 . 2]" 1
262 1 24 GLY HA2 1 25 ALA MB . . 4.930 4.959 4.954 4.967 0.037 11 0 "[ . 1 . 2]" 1
263 1 24 GLY HA3 1 25 ALA MB . . 4.930 4.609 4.596 4.617 . 0 0 "[ . 1 . 2]" 1
264 1 25 ALA H 1 25 ALA MB . . 2.970 2.236 2.235 2.238 . 0 0 "[ . 1 . 2]" 1
265 1 25 ALA MB 1 26 ILE HA . . 4.000 3.921 3.916 3.924 . 0 0 "[ . 1 . 2]" 1
266 1 25 ALA MB 1 26 ILE QG . . 3.940 3.432 3.419 3.439 . 0 0 "[ . 1 . 2]" 1
267 1 25 ALA MB 1 27 LEU H . . 4.700 4.488 4.466 4.512 . 0 0 "[ . 1 . 2]" 1
268 1 26 ILE H 1 26 ILE HB . . 3.440 2.499 2.496 2.504 . 0 0 "[ . 1 . 2]" 1
269 1 26 ILE H 1 26 ILE MD . . 3.130 1.914 1.897 1.929 . 0 0 "[ . 1 . 2]" 1
270 1 26 ILE H 1 26 ILE MG . . 4.390 3.779 3.778 3.781 . 0 0 "[ . 1 . 2]" 1
271 1 26 ILE H 1 27 LEU H . . 3.710 2.374 2.372 2.378 . 0 0 "[ . 1 . 2]" 1
272 1 26 ILE H 1 27 LEU HA . . 5.140 5.027 5.024 5.036 . 0 0 "[ . 1 . 2]" 1
273 1 26 ILE H 1 27 LEU QB . . 4.360 4.098 4.036 4.270 . 0 0 "[ . 1 . 2]" 1
274 1 26 ILE H 1 28 SER H . . 4.310 4.076 4.053 4.119 . 0 0 "[ . 1 . 2]" 1
275 1 26 ILE HA 1 26 ILE MD . . 3.470 3.470 3.465 3.474 0.004 11 0 "[ . 1 . 2]" 1
276 1 26 ILE HA 1 26 ILE QG . . 3.470 2.286 2.283 2.292 . 0 0 "[ . 1 . 2]" 1
277 1 26 ILE HA 1 26 ILE MG . . 3.460 2.397 2.392 2.399 . 0 0 "[ . 1 . 2]" 1
278 1 26 ILE HB 1 28 SER H . . 5.310 5.285 5.269 5.311 0.001 11 0 "[ . 1 . 2]" 1
279 1 26 ILE MD 1 26 ILE MG . . 3.210 3.058 3.053 3.061 . 0 0 "[ . 1 . 2]" 1
280 1 26 ILE MD 1 27 LEU H . . 3.870 3.839 3.833 3.843 . 0 0 "[ . 1 . 2]" 1
281 1 26 ILE QG 1 26 ILE MG . . 3.280 2.076 2.075 2.078 . 0 0 "[ . 1 . 2]" 1
282 1 27 LEU H 1 27 LEU HB2 . . 4.080 2.137 2.090 2.270 . 0 0 "[ . 1 . 2]" 1
283 1 27 LEU H 1 27 LEU QB . . 3.340 2.113 2.068 2.246 . 0 0 "[ . 1 . 2]" 1
284 1 27 LEU H 1 27 LEU HB3 . . 4.080 3.339 3.122 3.560 . 0 0 "[ . 1 . 2]" 1
285 1 27 LEU H 1 27 LEU QD . . 4.080 3.322 2.348 3.734 . 0 0 "[ . 1 . 2]" 1
286 1 27 LEU H 1 27 LEU HG . . 3.960 3.680 2.928 3.974 0.014 9 0 "[ . 1 . 2]" 1
287 1 27 LEU HA 1 27 LEU QD . . 3.080 2.384 1.897 2.812 . 0 0 "[ . 1 . 2]" 1
288 1 27 LEU HA 1 27 LEU HG . . 3.840 2.527 2.172 3.704 . 0 0 "[ . 1 . 2]" 1
289 1 27 LEU QB 1 27 LEU QD . . 2.840 1.911 1.859 2.047 . 0 0 "[ . 1 . 2]" 1
290 1 27 LEU QB 1 28 SER H . . 4.220 2.671 2.594 2.709 . 0 0 "[ . 1 . 2]" 1
291 1 27 LEU QB 1 28 SER QB . . 4.380 3.873 3.621 4.279 . 0 0 "[ . 1 . 2]" 1
292 1 28 SER H 1 28 SER QB . . 3.660 2.352 2.128 2.956 . 0 0 "[ . 1 . 2]" 1
293 1 28 SER QB 1 29 SER H . . 4.500 2.856 2.583 3.461 . 0 0 "[ . 1 . 2]" 1
294 1 29 SER H 1 29 SER HB2 . . 4.130 3.735 3.023 3.947 . 0 0 "[ . 1 . 2]" 1
295 1 29 SER H 1 29 SER QB . . 3.550 3.257 2.901 3.460 . 0 0 "[ . 1 . 2]" 1
296 1 29 SER H 1 29 SER HB3 . . 4.130 3.714 2.992 4.041 . 0 0 "[ . 1 . 2]" 1
297 1 29 SER H 1 30 THR H . . 3.720 2.692 2.624 2.847 . 0 0 "[ . 1 . 2]" 1
298 1 29 SER H 1 30 THR MG . . 4.360 3.928 3.800 4.095 . 0 0 "[ . 1 . 2]" 1
299 1 29 SER HB2 1 30 THR H . . 4.780 4.279 4.049 4.600 . 0 0 "[ . 1 . 2]" 1
300 1 29 SER HB3 1 30 THR H . . 4.780 4.496 4.125 4.654 . 0 0 "[ . 1 . 2]" 1
301 1 30 THR H 1 30 THR HB . . 4.010 2.670 2.568 2.826 . 0 0 "[ . 1 . 2]" 1
302 1 30 THR H 1 30 THR MG . . 3.360 1.993 1.866 2.066 . 0 0 "[ . 1 . 2]" 1
303 1 30 THR HA 1 30 THR MG . . 3.240 3.211 3.209 3.213 . 0 0 "[ . 1 . 2]" 1
304 1 30 THR HA 1 31 ASN H . . 3.510 3.476 3.461 3.494 . 0 0 "[ . 1 . 2]" 1
305 1 30 THR HA 1 34 SER H . . 4.320 3.386 2.786 4.060 . 0 0 "[ . 1 . 2]" 1
306 1 30 THR HB 1 31 ASN H . . 4.290 4.059 3.991 4.124 . 0 0 "[ . 1 . 2]" 1
307 1 30 THR MG 1 31 ASN H . . 3.550 2.323 2.234 2.386 . 0 0 "[ . 1 . 2]" 1
308 1 30 THR MG 1 32 VAL H . . 4.220 3.978 3.847 4.098 . 0 0 "[ . 1 . 2]" 1
309 1 31 ASN H 1 31 ASN HB2 . . 3.810 3.137 2.314 3.763 . 0 0 "[ . 1 . 2]" 1
310 1 31 ASN H 1 31 ASN HB3 . . 3.810 2.915 2.386 3.745 . 0 0 "[ . 1 . 2]" 1
311 1 31 ASN H 1 31 ASN QD . . 4.560 3.980 2.874 4.508 . 0 0 "[ . 1 . 2]" 1
312 1 31 ASN H 1 34 SER H . . 4.290 4.188 4.013 4.290 . 0 0 "[ . 1 . 2]" 1
313 1 31 ASN H 1 34 SER QB . . 4.480 4.239 3.803 4.466 . 0 0 "[ . 1 . 2]" 1
314 1 31 ASN QB 1 31 ASN QD . . 3.070 2.134 2.069 2.574 . 0 0 "[ . 1 . 2]" 1
315 1 31 ASN QB 1 32 VAL H . . 3.750 3.100 2.807 3.571 . 0 0 "[ . 1 . 2]" 1
316 1 31 ASN QB 1 32 VAL QG . . 4.540 3.399 2.789 4.387 . 0 0 "[ . 1 . 2]" 1
317 1 31 ASN HB2 1 31 ASN HD22 . . 4.080 3.686 3.443 4.079 . 0 0 "[ . 1 . 2]" 1
318 1 31 ASN HB2 1 32 VAL H . . 4.380 3.795 2.902 4.177 . 0 0 "[ . 1 . 2]" 1
319 1 31 ASN HB3 1 31 ASN HD22 . . 4.080 3.777 3.444 4.098 0.018 3 0 "[ . 1 . 2]" 1
320 1 31 ASN HB3 1 32 VAL H . . 4.380 3.499 2.868 4.178 . 0 0 "[ . 1 . 2]" 1
321 1 31 ASN QD 1 32 VAL H . . 4.710 3.917 3.184 4.644 . 0 0 "[ . 1 . 2]" 1
322 1 32 VAL H 1 32 VAL HB . . 3.170 2.669 2.498 2.984 . 0 0 "[ . 1 . 2]" 1
323 1 32 VAL H 1 32 VAL MG1 . . 4.250 3.242 1.914 3.824 . 0 0 "[ . 1 . 2]" 1
324 1 32 VAL H 1 32 VAL QG . . 3.170 2.159 1.909 2.350 . 0 0 "[ . 1 . 2]" 1
325 1 32 VAL H 1 32 VAL MG2 . . 4.250 2.740 2.168 3.827 . 0 0 "[ . 1 . 2]" 1
326 1 32 VAL HA 1 32 VAL MG1 . . 3.350 2.616 2.325 3.208 . 0 0 "[ . 1 . 2]" 1
327 1 32 VAL HA 1 32 VAL QG . . 2.860 2.183 2.124 2.325 . 0 0 "[ . 1 . 2]" 1
328 1 32 VAL HA 1 32 VAL MG2 . . 3.350 2.404 2.367 2.457 . 0 0 "[ . 1 . 2]" 1
329 1 32 VAL HA 1 35 ASN QB . . 4.070 3.120 2.811 3.720 . 0 0 "[ . 1 . 2]" 1
330 1 32 VAL HB 1 33 GLY H . . 4.030 2.737 1.950 4.036 0.006 20 0 "[ . 1 . 2]" 1
331 1 32 VAL QG 1 35 ASN QB . . 4.610 3.865 3.677 4.113 . 0 0 "[ . 1 . 2]" 1
332 1 32 VAL MG1 1 33 GLY H . . 3.660 2.837 2.128 3.520 . 0 0 "[ . 1 . 2]" 1
333 1 32 VAL MG2 1 33 GLY H . . 3.660 3.623 3.549 3.668 0.008 20 0 "[ . 1 . 2]" 1
334 1 33 GLY H 1 34 SER H . . 3.330 2.671 2.455 2.796 . 0 0 "[ . 1 . 2]" 1
335 1 33 GLY H 1 34 SER HA . . 5.380 5.249 5.075 5.362 . 0 0 "[ . 1 . 2]" 1
336 1 33 GLY H 1 35 ASN H . . 4.570 3.996 3.636 4.500 . 0 0 "[ . 1 . 2]" 1
337 1 33 GLY H 1 35 ASN QB . . 5.470 4.702 4.243 5.279 . 0 0 "[ . 1 . 2]" 1
338 1 33 GLY QA 1 35 ASN H . . 3.750 3.705 3.661 3.753 0.003 10 0 "[ . 1 . 2]" 1
339 1 34 SER H 1 35 ASN H . . 3.410 2.750 2.721 2.783 . 0 0 "[ . 1 . 2]" 1
340 1 34 SER HA 1 36 THR H . . 4.770 3.393 3.359 3.456 . 0 0 "[ . 1 . 2]" 1
341 1 34 SER QB 1 35 ASN H . . 4.290 2.920 2.662 3.451 . 0 0 "[ . 1 . 2]" 1
342 1 35 ASN H 1 35 ASN QD . . 4.700 4.324 3.250 4.687 . 0 0 "[ . 1 . 2]" 1
343 1 35 ASN H 1 36 THR H . . 3.560 2.751 2.750 2.752 . 0 0 "[ . 1 . 2]" 1
344 1 35 ASN QB 1 35 ASN QD . . 3.100 2.194 2.082 2.419 . 0 0 "[ . 1 . 2]" 1
345 1 35 ASN QB 1 36 THR H . . 3.510 3.104 3.084 3.146 . 0 0 "[ . 1 . 2]" 1
346 1 35 ASN QB 1 36 THR HA . . 4.620 4.321 4.130 4.510 . 0 0 "[ . 1 . 2]" 1
347 1 35 ASN QB 1 36 THR MG . . 5.150 4.054 3.053 5.101 . 0 0 "[ . 1 . 2]" 1
348 1 36 THR H 1 36 THR MG . . 3.830 3.726 3.389 3.848 0.018 10 0 "[ . 1 . 2]" 1
349 1 36 THR H 1 37 TYR H . . 3.490 2.030 1.900 2.181 . 0 0 "[ . 1 . 2]" 1
350 1 36 THR H 1 37 TYR HB2 . . 5.160 4.409 4.160 4.627 . 0 0 "[ . 1 . 2]" 1
351 1 36 THR H 1 37 TYR QD . . 4.660 4.265 3.744 4.661 0.001 2 0 "[ . 1 . 2]" 1
352 1 36 THR HA 1 36 THR MG . . 2.960 2.223 2.149 2.412 . 0 0 "[ . 1 . 2]" 1
353 1 36 THR HA 1 37 TYR QD . . 4.780 4.605 4.222 4.780 0.000 2 0 "[ . 1 . 2]" 1
354 1 36 THR HB 1 37 TYR H . . 3.260 2.833 2.396 3.243 . 0 0 "[ . 1 . 2]" 1
355 1 36 THR HB 1 37 TYR QD . . 3.950 2.485 2.022 3.685 . 0 0 "[ . 1 . 2]" 1
356 1 36 THR HB 1 37 TYR QE . . 4.410 3.261 2.672 3.847 . 0 0 "[ . 1 . 2]" 1
357 1 36 THR MG 1 37 TYR H . . 4.550 3.920 3.235 4.181 . 0 0 "[ . 1 . 2]" 1
358 1 36 THR MG 1 37 TYR QD . . 4.090 3.561 2.401 4.113 0.023 20 0 "[ . 1 . 2]" 1
359 1 36 THR MG 1 37 TYR QE . . 4.250 3.532 2.291 4.244 . 0 0 "[ . 1 . 2]" 1
360 1 37 TYR H 1 37 TYR HB2 . . 3.210 2.498 2.299 2.681 . 0 0 "[ . 1 . 2]" 1
361 1 37 TYR H 1 37 TYR HB3 . . 3.800 3.675 3.561 3.764 . 0 0 "[ . 1 . 2]" 1
362 1 37 TYR H 1 37 TYR QE . . 5.230 4.778 4.443 5.131 . 0 0 "[ . 1 . 2]" 1
363 1 37 TYR HA 1 37 TYR QD . . 3.170 2.852 2.221 3.127 . 0 0 "[ . 1 . 2]" 1
stop_
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