NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
435401 |
2jz2   |
15604 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jz2
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 379
_Distance_constraint_stats_list.Viol_count 780
_Distance_constraint_stats_list.Viol_total 1514.264
_Distance_constraint_stats_list.Viol_max 0.667
_Distance_constraint_stats_list.Viol_rms 0.0404
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0971
_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 2 ILE 2.105 0.468 19 0 "[ . 1 . 2]"
1 3 PHE 1.827 0.239 5 0 "[ . 1 . 2]"
1 4 PRO 0.054 0.023 19 0 "[ . 1 . 2]"
1 5 GLY 0.007 0.007 14 0 "[ . 1 . 2]"
1 6 ALA 0.439 0.069 7 0 "[ . 1 . 2]"
1 7 THR 0.939 0.104 19 0 "[ . 1 . 2]"
1 8 VAL 2.214 0.104 19 0 "[ . 1 . 2]"
1 9 ARG 3.294 0.667 20 2 "[ . 1 - +]"
1 10 VAL 0.065 0.041 20 0 "[ . 1 . 2]"
1 11 THR 3.124 0.667 20 2 "[ . 1 - +]"
1 12 ASN 0.041 0.041 20 0 "[ . 1 . 2]"
1 13 VAL 1.490 0.390 12 0 "[ . 1 . 2]"
1 14 ASP 0.344 0.109 18 0 "[ . 1 . 2]"
1 15 ASP 0.197 0.070 10 0 "[ . 1 . 2]"
1 16 THR 0.306 0.200 15 0 "[ . 1 . 2]"
1 17 TYR 1.011 0.152 3 0 "[ . 1 . 2]"
1 18 TYR 0.997 0.152 3 0 "[ . 1 . 2]"
1 19 ARG 0.665 0.190 20 0 "[ . 1 . 2]"
1 20 PHE 2.727 0.157 4 0 "[ . 1 . 2]"
1 21 GLU 1.399 0.157 4 0 "[ . 1 . 2]"
1 22 GLY 0.311 0.054 18 0 "[ . 1 . 2]"
1 23 LEU 2.856 0.224 19 0 "[ . 1 . 2]"
1 24 VAL 2.023 0.114 1 0 "[ . 1 . 2]"
1 25 GLN 3.810 0.141 7 0 "[ . 1 . 2]"
1 26 ARG 6.507 0.274 6 0 "[ . 1 . 2]"
1 27 VAL 3.610 0.274 6 0 "[ . 1 . 2]"
1 28 SER 0.367 0.082 9 0 "[ . 1 . 2]"
1 29 ASP 2.664 0.389 17 0 "[ . 1 . 2]"
1 30 GLY 2.888 0.389 17 0 "[ . 1 . 2]"
1 31 LYS 6.006 0.283 16 0 "[ . 1 . 2]"
1 32 ALA 0.296 0.096 19 0 "[ . 1 . 2]"
1 33 ALA 3.044 0.141 8 0 "[ . 1 . 2]"
1 34 VAL 0.525 0.087 8 0 "[ . 1 . 2]"
1 35 LEU 5.800 0.166 10 0 "[ . 1 . 2]"
1 36 PHE 4.476 0.607 3 1 "[ + . 1 . 2]"
1 37 GLU 1.622 0.141 7 0 "[ . 1 . 2]"
1 38 ASN 0.332 0.145 9 0 "[ . 1 . 2]"
1 40 ASN 1.561 0.341 20 0 "[ . 1 . 2]"
1 41 TRP 5.689 0.341 20 0 "[ . 1 . 2]"
1 42 ASP 4.817 0.255 20 0 "[ . 1 . 2]"
1 43 LYS 1.433 0.136 9 0 "[ . 1 . 2]"
1 44 LEU 1.465 0.607 3 1 "[ + . 1 . 2]"
1 45 VAL 0.421 0.057 7 0 "[ . 1 . 2]"
1 46 THR 4.462 0.304 6 0 "[ . 1 . 2]"
1 47 PHE 3.714 0.304 6 0 "[ . 1 . 2]"
1 48 ARG 1.869 0.106 20 0 "[ . 1 . 2]"
1 49 LEU 7.888 0.366 1 0 "[ . 1 . 2]"
1 50 SER 2.588 0.404 13 0 "[ . 1 . 2]"
1 51 GLU 5.651 0.344 3 0 "[ . 1 . 2]"
1 52 LEU 2.355 0.142 8 0 "[ . 1 . 2]"
1 53 GLU 0.318 0.069 11 0 "[ . 1 . 2]"
1 54 ALA 0.809 0.468 19 0 "[ . 1 . 2]"
1 55 VAL 2.243 0.206 10 0 "[ . 1 . 2]"
1 56 LYS 4.300 0.285 10 0 "[ . 1 . 2]"
1 57 PRO 0.196 0.091 11 0 "[ . 1 . 2]"
1 58 ILE 3.312 0.318 14 0 "[ . 1 . 2]"
1 59 LEU 3.130 0.318 14 0 "[ . 1 . 2]"
1 60 GLU 0.355 0.161 2 0 "[ . 1 . 2]"
1 61 HIS 0.311 0.161 2 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 2 ILE HA 1 2 ILE HG12 . . 4.230 2.576 2.515 2.653 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE HA 1 2 ILE HG13 . . 4.230 3.100 3.006 3.145 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE HA 1 3 PHE H . . 2.520 2.226 2.130 2.293 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE HA 1 6 ALA MB . . 5.710 3.947 2.863 4.889 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE HB 1 3 PHE H . . 3.830 3.901 3.826 3.974 0.144 18 0 "[ . 1 . 2]" 1
6 1 2 ILE MD 1 54 ALA H . . 4.660 3.762 3.168 5.128 0.468 19 0 "[ . 1 . 2]" 1
7 1 2 ILE MD 1 54 ALA MB . . 7.540 3.202 2.462 4.389 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE MG 1 3 PHE H . . 3.730 2.291 2.175 2.476 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE MG 1 6 ALA HA . . 6.520 5.448 4.798 6.142 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE MG 1 6 ALA MB . . 6.240 2.804 2.197 3.423 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE MG 1 54 ALA MB . . 7.540 3.260 2.562 4.148 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 3 PHE HB2 . . 3.520 2.808 2.527 3.759 0.239 5 0 "[ . 1 . 2]" 1
13 1 3 PHE H 1 3 PHE HB3 . . 4.200 3.688 2.983 3.877 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE H 1 6 ALA MB . . 3.450 2.777 2.115 3.335 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE HA 1 27 VAL MG2 . . 5.000 2.743 2.052 3.495 . 0 0 "[ . 1 . 2]" 1
16 1 4 PRO HA 1 5 GLY H . . 2.560 2.169 2.140 2.268 . 0 0 "[ . 1 . 2]" 1
17 1 4 PRO HA 1 6 ALA H . . 3.480 3.325 3.132 3.501 0.021 14 0 "[ . 1 . 2]" 1
18 1 4 PRO HA 1 24 VAL MG1 . . 4.160 2.282 1.961 2.770 . 0 0 "[ . 1 . 2]" 1
19 1 4 PRO HG2 1 27 VAL H . . 5.100 3.782 3.136 5.123 0.023 19 0 "[ . 1 . 2]" 1
20 1 4 PRO HG3 1 27 VAL H . . 5.100 2.415 1.737 3.497 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLY H 1 6 ALA H . . 2.960 2.338 2.121 2.529 . 0 0 "[ . 1 . 2]" 1
22 1 5 GLY H 1 24 VAL HB . . 3.050 2.706 2.307 3.057 0.007 14 0 "[ . 1 . 2]" 1
23 1 5 GLY H 1 24 VAL MG1 . . 4.260 3.428 3.026 3.765 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLY H 1 24 VAL MG2 . . 5.710 4.253 3.976 4.552 . 0 0 "[ . 1 . 2]" 1
25 1 6 ALA H 1 6 ALA MB . . 3.420 2.330 2.265 2.477 . 0 0 "[ . 1 . 2]" 1
26 1 6 ALA H 1 24 VAL HB . . 2.770 2.754 2.526 2.839 0.069 7 0 "[ . 1 . 2]" 1
27 1 6 ALA H 1 24 VAL MG1 . . 4.500 4.113 3.897 4.248 . 0 0 "[ . 1 . 2]" 1
28 1 6 ALA HA 1 7 THR H . . 2.590 2.280 2.168 2.419 . 0 0 "[ . 1 . 2]" 1
29 1 6 ALA MB 1 7 THR H . . 3.640 2.635 2.328 2.979 . 0 0 "[ . 1 . 2]" 1
30 1 6 ALA MB 1 8 VAL MG1 . . 7.450 3.160 2.871 3.441 . 0 0 "[ . 1 . 2]" 1
31 1 6 ALA MB 1 24 VAL HB . . 5.960 3.454 3.077 3.811 . 0 0 "[ . 1 . 2]" 1
32 1 6 ALA MB 1 54 ALA MB . . 6.700 3.674 2.615 4.654 . 0 0 "[ . 1 . 2]" 1
33 1 7 THR H 1 7 THR HB . . 2.930 2.665 2.588 2.740 . 0 0 "[ . 1 . 2]" 1
34 1 7 THR HA 1 8 VAL H . . 2.590 2.174 2.143 2.221 . 0 0 "[ . 1 . 2]" 1
35 1 7 THR HA 1 8 VAL MG1 . . 6.240 3.817 3.682 3.970 . 0 0 "[ . 1 . 2]" 1
36 1 7 THR HA 1 8 VAL MG2 . . 5.680 3.564 3.392 3.690 . 0 0 "[ . 1 . 2]" 1
37 1 7 THR HB 1 8 VAL H . . 3.950 3.997 3.959 4.054 0.104 19 0 "[ . 1 . 2]" 1
38 1 7 THR HB 1 55 VAL H . . 5.040 4.003 3.417 5.003 . 0 0 "[ . 1 . 2]" 1
39 1 7 THR HB 1 55 VAL HB . . 4.260 2.849 2.084 3.802 . 0 0 "[ . 1 . 2]" 1
40 1 7 THR HB 1 55 VAL MG1 . . 6.520 4.094 3.473 4.781 . 0 0 "[ . 1 . 2]" 1
41 1 7 THR HB 1 55 VAL MG2 . . 5.680 3.146 2.466 3.724 . 0 0 "[ . 1 . 2]" 1
42 1 7 THR MG 1 8 VAL H . . 3.760 2.624 2.447 2.773 . 0 0 "[ . 1 . 2]" 1
43 1 7 THR MG 1 22 GLY H . . 4.380 3.351 3.112 3.647 . 0 0 "[ . 1 . 2]" 1
44 1 7 THR MG 1 55 VAL HB . . 5.460 3.545 2.688 4.466 . 0 0 "[ . 1 . 2]" 1
45 1 7 THR MG 1 55 VAL MG2 . . 6.050 2.640 1.995 3.523 . 0 0 "[ . 1 . 2]" 1
46 1 8 VAL H 1 8 VAL HB . . 3.760 3.799 3.774 3.833 0.073 8 0 "[ . 1 . 2]" 1
47 1 8 VAL H 1 8 VAL MG2 . . 4.440 2.148 2.101 2.216 . 0 0 "[ . 1 . 2]" 1
48 1 8 VAL H 1 22 GLY H . . 3.050 3.039 2.921 3.104 0.054 18 0 "[ . 1 . 2]" 1
49 1 8 VAL HA 1 8 VAL HB . . 2.900 2.499 2.460 2.529 . 0 0 "[ . 1 . 2]" 1
50 1 8 VAL HA 1 9 ARG H . . 2.680 2.266 2.193 2.355 . 0 0 "[ . 1 . 2]" 1
51 1 8 VAL HA 1 54 ALA HA . . 2.930 2.604 1.999 2.985 0.055 15 0 "[ . 1 . 2]" 1
52 1 8 VAL HA 1 54 ALA MB . . 6.120 4.196 3.698 4.529 . 0 0 "[ . 1 . 2]" 1
53 1 8 VAL HA 1 55 VAL H . . 2.990 2.604 2.293 2.857 . 0 0 "[ . 1 . 2]" 1
54 1 8 VAL HA 1 55 VAL MG2 . . 5.060 2.280 1.915 2.762 . 0 0 "[ . 1 . 2]" 1
55 1 8 VAL HB 1 9 ARG H . . 2.830 2.651 2.361 2.860 0.030 12 0 "[ . 1 . 2]" 1
56 1 8 VAL HB 1 52 LEU HB3 . . 4.170 2.150 1.813 2.502 . 0 0 "[ . 1 . 2]" 1
57 1 8 VAL HB 1 52 LEU MD2 . . 5.280 2.939 2.573 3.448 . 0 0 "[ . 1 . 2]" 1
58 1 8 VAL HB 1 53 GLU H . . 4.630 3.393 2.800 3.864 . 0 0 "[ . 1 . 2]" 1
59 1 8 VAL MG1 1 54 ALA H . . 4.440 3.875 3.102 4.410 . 0 0 "[ . 1 . 2]" 1
60 1 8 VAL MG1 1 54 ALA HA . . 4.540 2.079 1.518 2.495 . 0 0 "[ . 1 . 2]" 1
61 1 8 VAL MG1 1 54 ALA MB . . 7.540 2.912 2.413 3.359 . 0 0 "[ . 1 . 2]" 1
62 1 8 VAL MG1 1 55 VAL H . . 4.260 3.416 2.874 3.806 . 0 0 "[ . 1 . 2]" 1
63 1 8 VAL MG2 1 9 ARG HA . . 6.520 4.015 3.866 4.216 . 0 0 "[ . 1 . 2]" 1
64 1 8 VAL MG2 1 22 GLY H . . 4.010 3.104 2.957 3.257 . 0 0 "[ . 1 . 2]" 1
65 1 8 VAL MG2 1 24 VAL H . . 4.040 3.274 2.869 3.711 . 0 0 "[ . 1 . 2]" 1
66 1 8 VAL MG2 1 34 VAL MG1 . . 6.480 2.424 2.197 2.797 . 0 0 "[ . 1 . 2]" 1
67 1 8 VAL MG2 1 53 GLU H . . 6.490 4.664 4.128 5.106 . 0 0 "[ . 1 . 2]" 1
68 1 9 ARG H 1 9 ARG HB2 . . 3.860 2.978 2.795 3.209 . 0 0 "[ . 1 . 2]" 1
69 1 9 ARG H 1 9 ARG HB3 . . 3.860 2.551 2.313 2.751 . 0 0 "[ . 1 . 2]" 1
70 1 9 ARG H 1 53 GLU H . . 2.990 2.864 2.512 3.059 0.069 11 0 "[ . 1 . 2]" 1
71 1 9 ARG H 1 55 VAL MG2 . . 4.320 2.884 2.332 3.399 . 0 0 "[ . 1 . 2]" 1
72 1 9 ARG HA 1 10 VAL H . . 2.680 2.182 2.119 2.242 . 0 0 "[ . 1 . 2]" 1
73 1 9 ARG HA 1 21 GLU HA . . 2.900 2.274 2.029 2.753 . 0 0 "[ . 1 . 2]" 1
74 1 9 ARG HA 1 22 GLY H . . 4.010 3.484 3.267 3.878 . 0 0 "[ . 1 . 2]" 1
75 1 9 ARG HB2 1 11 THR MG . . 6.520 6.070 4.235 7.187 0.667 20 2 "[ . 1 - +]" 1
76 1 9 ARG HB2 1 55 VAL MG2 . . 6.120 2.530 2.111 3.130 . 0 0 "[ . 1 . 2]" 1
77 1 9 ARG HB3 1 11 THR MG . . 6.520 4.732 2.936 5.733 . 0 0 "[ . 1 . 2]" 1
78 1 9 ARG HB3 1 55 VAL MG2 . . 6.120 3.181 2.611 3.755 . 0 0 "[ . 1 . 2]" 1
79 1 10 VAL H 1 10 VAL HB . . 3.020 2.577 2.541 2.617 . 0 0 "[ . 1 . 2]" 1
80 1 10 VAL H 1 10 VAL MG2 . . 3.540 2.076 1.962 2.183 . 0 0 "[ . 1 . 2]" 1
81 1 10 VAL HA 1 11 THR H . . 2.680 2.146 2.119 2.198 . 0 0 "[ . 1 . 2]" 1
82 1 10 VAL HA 1 12 ASN H . . 3.610 3.398 3.087 3.651 0.041 20 0 "[ . 1 . 2]" 1
83 1 10 VAL HA 1 52 LEU HA . . 3.270 2.845 2.539 3.292 0.022 8 0 "[ . 1 . 2]" 1
84 1 10 VAL HA 1 52 LEU MD2 . . 4.630 2.088 1.800 2.534 . 0 0 "[ . 1 . 2]" 1
85 1 10 VAL HB 1 18 TYR HA . . 3.950 2.764 2.211 3.358 . 0 0 "[ . 1 . 2]" 1
86 1 10 VAL HB 1 19 ARG H . . 3.330 2.936 2.398 3.331 0.001 10 0 "[ . 1 . 2]" 1
87 1 10 VAL HB 1 20 PHE H . . 3.860 3.061 2.586 3.655 . 0 0 "[ . 1 . 2]" 1
88 1 10 VAL MG1 1 11 THR H . . 4.100 3.052 2.810 3.314 . 0 0 "[ . 1 . 2]" 1
89 1 10 VAL MG1 1 12 ASN H . . 3.420 2.192 1.821 2.472 . 0 0 "[ . 1 . 2]" 1
90 1 10 VAL MG1 1 12 ASN HA . . 6.330 4.243 3.922 4.638 . 0 0 "[ . 1 . 2]" 1
91 1 10 VAL MG1 1 15 ASP HB2 . . 5.870 3.804 3.193 4.955 . 0 0 "[ . 1 . 2]" 1
92 1 10 VAL MG1 1 15 ASP HB3 . . 5.430 2.912 2.226 3.762 . 0 0 "[ . 1 . 2]" 1
93 1 10 VAL MG1 1 18 TYR H . . 4.660 3.902 3.515 4.362 . 0 0 "[ . 1 . 2]" 1
94 1 10 VAL MG1 1 18 TYR HA . . 4.810 2.645 2.146 2.956 . 0 0 "[ . 1 . 2]" 1
95 1 10 VAL MG1 1 19 ARG H . . 4.600 3.721 3.278 4.103 . 0 0 "[ . 1 . 2]" 1
96 1 10 VAL MG1 1 47 PHE HZ . . 5.400 3.866 3.125 4.689 . 0 0 "[ . 1 . 2]" 1
97 1 10 VAL MG2 1 20 PHE HB2 . . 6.520 3.226 2.929 3.812 . 0 0 "[ . 1 . 2]" 1
98 1 10 VAL MG2 1 36 PHE HZ . . 3.910 2.201 1.818 2.720 . 0 0 "[ . 1 . 2]" 1
99 1 10 VAL MG2 1 47 PHE HZ . . 5.930 3.713 3.263 4.478 . 0 0 "[ . 1 . 2]" 1
100 1 11 THR H 1 11 THR MG . . 3.950 3.547 2.658 3.880 . 0 0 "[ . 1 . 2]" 1
101 1 11 THR H 1 12 ASN H . . 3.020 2.322 2.126 2.542 . 0 0 "[ . 1 . 2]" 1
102 1 11 THR H 1 52 LEU HA . . 3.520 2.754 2.259 3.233 . 0 0 "[ . 1 . 2]" 1
103 1 11 THR H 1 52 LEU MD2 . . 4.750 3.254 2.363 4.089 . 0 0 "[ . 1 . 2]" 1
104 1 11 THR MG 1 53 GLU H . . 6.520 4.520 2.776 5.508 . 0 0 "[ . 1 . 2]" 1
105 1 11 THR MG 1 53 GLU HB2 . . 5.150 4.236 2.447 5.202 0.052 20 0 "[ . 1 . 2]" 1
106 1 11 THR MG 1 53 GLU HB3 . . 5.150 3.616 2.305 5.089 . 0 0 "[ . 1 . 2]" 1
107 1 12 ASN HA 1 13 VAL H . . 2.490 2.136 2.115 2.157 . 0 0 "[ . 1 . 2]" 1
108 1 13 VAL H 1 13 VAL HB . . 3.110 2.653 2.519 3.500 0.390 12 0 "[ . 1 . 2]" 1
109 1 13 VAL H 1 14 ASP H . . 2.990 2.546 2.248 2.835 . 0 0 "[ . 1 . 2]" 1
110 1 13 VAL HA 1 13 VAL HB . . 2.960 2.907 2.449 3.018 0.058 2 0 "[ . 1 . 2]" 1
111 1 13 VAL HA 1 18 TYR HB2 . . 5.220 3.050 2.101 4.080 . 0 0 "[ . 1 . 2]" 1
112 1 13 VAL HA 1 18 TYR HB3 . . 5.220 4.065 3.377 5.258 0.038 11 0 "[ . 1 . 2]" 1
113 1 13 VAL HB 1 14 ASP H . . 4.010 3.207 2.539 4.119 0.109 18 0 "[ . 1 . 2]" 1
114 1 14 ASP H 1 14 ASP HB2 . . 3.270 2.701 2.525 2.935 . 0 0 "[ . 1 . 2]" 1
115 1 14 ASP H 1 14 ASP HB3 . . 3.270 2.483 2.347 2.658 . 0 0 "[ . 1 . 2]" 1
116 1 14 ASP H 1 15 ASP H . . 2.930 2.551 2.087 3.000 0.070 10 0 "[ . 1 . 2]" 1
117 1 15 ASP H 1 15 ASP HB2 . . 2.930 2.643 2.493 2.925 . 0 0 "[ . 1 . 2]" 1
118 1 15 ASP H 1 15 ASP HB3 . . 2.930 2.662 2.445 2.880 . 0 0 "[ . 1 . 2]" 1
119 1 15 ASP HA 1 16 THR H . . 2.650 2.413 2.291 2.703 0.053 18 0 "[ . 1 . 2]" 1
120 1 16 THR H 1 16 THR HB . . 3.210 2.645 2.484 3.410 0.200 15 0 "[ . 1 . 2]" 1
121 1 16 THR H 1 16 THR MG . . 4.410 3.716 2.697 3.851 . 0 0 "[ . 1 . 2]" 1
122 1 16 THR H 1 17 TYR H . . 3.640 2.410 1.942 2.672 . 0 0 "[ . 1 . 2]" 1
123 1 16 THR HB 1 17 TYR H . . 3.450 3.028 2.741 3.502 0.052 15 0 "[ . 1 . 2]" 1
124 1 17 TYR H 1 18 TYR H . . 3.170 2.785 2.622 3.109 . 0 0 "[ . 1 . 2]" 1
125 1 17 TYR HA 1 18 TYR H . . 2.930 2.963 2.782 3.082 0.152 3 0 "[ . 1 . 2]" 1
126 1 18 TYR H 1 18 TYR HB2 . . 2.800 2.621 2.355 2.736 . 0 0 "[ . 1 . 2]" 1
127 1 18 TYR H 1 18 TYR HB3 . . 2.800 2.443 2.314 2.677 . 0 0 "[ . 1 . 2]" 1
128 1 18 TYR HA 1 19 ARG H . . 2.680 2.176 2.099 2.313 . 0 0 "[ . 1 . 2]" 1
129 1 19 ARG H 1 19 ARG HA . . 2.680 2.369 2.220 2.720 0.040 3 0 "[ . 1 . 2]" 1
130 1 19 ARG H 1 19 ARG HG2 . . 4.480 3.764 3.201 4.670 0.190 20 0 "[ . 1 . 2]" 1
131 1 19 ARG H 1 19 ARG HG3 . . 4.480 3.720 3.148 4.522 0.042 18 0 "[ . 1 . 2]" 1
132 1 19 ARG H 1 20 PHE H . . 3.390 2.454 1.660 2.838 . 0 0 "[ . 1 . 2]" 1
133 1 20 PHE H 1 20 PHE HB2 . . 3.110 2.352 2.281 2.445 . 0 0 "[ . 1 . 2]" 1
134 1 20 PHE H 1 20 PHE HB3 . . 3.520 3.586 3.555 3.633 0.113 15 0 "[ . 1 . 2]" 1
135 1 20 PHE HA 1 21 GLU H . . 2.620 2.278 2.192 2.359 . 0 0 "[ . 1 . 2]" 1
136 1 20 PHE HB2 1 21 GLU H . . 3.830 3.895 3.780 3.987 0.157 4 0 "[ . 1 . 2]" 1
137 1 20 PHE HB2 1 36 PHE HZ . . 4.940 4.323 3.883 4.942 0.002 14 0 "[ . 1 . 2]" 1
138 1 20 PHE HB3 1 21 GLU H . . 3.300 2.653 2.497 2.785 . 0 0 "[ . 1 . 2]" 1
139 1 21 GLU HA 1 22 GLY H . . 2.680 2.181 2.143 2.248 . 0 0 "[ . 1 . 2]" 1
140 1 22 GLY H 1 34 VAL MG1 . . 4.970 3.220 2.859 3.586 . 0 0 "[ . 1 . 2]" 1
141 1 22 GLY HA2 1 23 LEU H . . 2.960 2.518 2.293 2.706 . 0 0 "[ . 1 . 2]" 1
142 1 22 GLY HA3 1 23 LEU H . . 2.960 2.619 2.444 2.848 . 0 0 "[ . 1 . 2]" 1
143 1 23 LEU H 1 23 LEU HB2 . . 3.390 2.572 2.308 2.937 . 0 0 "[ . 1 . 2]" 1
144 1 23 LEU H 1 23 LEU HB3 . . 3.390 3.110 2.499 3.614 0.224 19 0 "[ . 1 . 2]" 1
145 1 23 LEU H 1 34 VAL MG1 . . 4.160 3.120 2.668 3.483 . 0 0 "[ . 1 . 2]" 1
146 1 23 LEU H 1 35 LEU H . . 3.240 2.909 2.633 3.127 . 0 0 "[ . 1 . 2]" 1
147 1 23 LEU H 1 35 LEU HB2 . . 4.420 4.473 4.444 4.511 0.091 19 0 "[ . 1 . 2]" 1
148 1 23 LEU H 1 35 LEU HB3 . . 4.290 3.045 2.902 3.167 . 0 0 "[ . 1 . 2]" 1
149 1 23 LEU HA 1 24 VAL H . . 2.560 2.164 2.124 2.255 . 0 0 "[ . 1 . 2]" 1
150 1 23 LEU HB2 1 35 LEU HB3 . . 5.250 3.459 2.349 4.294 . 0 0 "[ . 1 . 2]" 1
151 1 23 LEU HB3 1 35 LEU HB3 . . 5.250 3.418 2.132 4.487 . 0 0 "[ . 1 . 2]" 1
152 1 24 VAL H 1 24 VAL HB . . 2.930 2.554 2.482 2.619 . 0 0 "[ . 1 . 2]" 1
153 1 24 VAL HA 1 25 GLN H . . 2.590 2.132 2.108 2.170 . 0 0 "[ . 1 . 2]" 1
154 1 24 VAL HA 1 26 ARG H . . 3.550 3.630 3.568 3.664 0.114 1 0 "[ . 1 . 2]" 1
155 1 24 VAL HA 1 34 VAL HA . . 2.870 2.581 2.256 2.836 . 0 0 "[ . 1 . 2]" 1
156 1 24 VAL HA 1 34 VAL MG1 . . 6.520 3.882 3.597 4.107 . 0 0 "[ . 1 . 2]" 1
157 1 24 VAL HA 1 35 LEU H . . 4.010 3.608 3.255 3.879 . 0 0 "[ . 1 . 2]" 1
158 1 24 VAL MG1 1 25 GLN H . . 4.100 2.917 2.716 3.140 . 0 0 "[ . 1 . 2]" 1
159 1 24 VAL MG1 1 26 ARG H . . 3.540 2.382 2.238 2.664 . 0 0 "[ . 1 . 2]" 1
160 1 24 VAL MG1 1 32 ALA MB . . 6.550 2.027 1.822 2.321 . 0 0 "[ . 1 . 2]" 1
161 1 24 VAL MG1 1 33 ALA H . . 4.810 3.078 2.709 3.491 . 0 0 "[ . 1 . 2]" 1
162 1 24 VAL MG2 1 32 ALA MB . . 6.760 2.765 2.261 3.155 . 0 0 "[ . 1 . 2]" 1
163 1 24 VAL MG2 1 34 VAL HA . . 6.520 3.683 3.275 4.095 . 0 0 "[ . 1 . 2]" 1
164 1 24 VAL MG2 1 34 VAL MG1 . . 7.540 3.664 3.226 4.068 . 0 0 "[ . 1 . 2]" 1
165 1 25 GLN H 1 25 GLN HB2 . . 3.760 2.365 2.151 2.541 . 0 0 "[ . 1 . 2]" 1
166 1 25 GLN H 1 25 GLN HB3 . . 3.760 3.488 2.493 3.613 . 0 0 "[ . 1 . 2]" 1
167 1 25 GLN H 1 26 ARG H . . 2.770 2.307 2.080 2.449 . 0 0 "[ . 1 . 2]" 1
168 1 25 GLN H 1 33 ALA H . . 3.830 3.925 3.897 3.971 0.141 8 0 "[ . 1 . 2]" 1
169 1 25 GLN H 1 34 VAL HA . . 3.330 3.333 3.190 3.417 0.087 8 0 "[ . 1 . 2]" 1
170 1 25 GLN H 1 35 LEU H . . 3.920 3.730 3.523 3.995 0.075 3 0 "[ . 1 . 2]" 1
171 1 25 GLN HB2 1 26 ARG H . . 3.640 2.943 2.645 3.779 0.139 5 0 "[ . 1 . 2]" 1
172 1 25 GLN HB3 1 26 ARG H . . 3.640 3.580 2.558 3.781 0.141 7 0 "[ . 1 . 2]" 1
173 1 25 GLN HE21 1 35 LEU MD2 . . 4.380 3.424 2.758 3.926 . 0 0 "[ . 1 . 2]" 1
174 1 25 GLN HE22 1 35 LEU MD2 . . 4.380 3.045 1.953 3.952 . 0 0 "[ . 1 . 2]" 1
175 1 26 ARG H 1 27 VAL H . . 3.920 4.099 4.027 4.194 0.274 6 0 "[ . 1 . 2]" 1
176 1 26 ARG H 1 33 ALA H . . 3.080 2.945 2.842 3.085 0.005 18 0 "[ . 1 . 2]" 1
177 1 26 ARG H 1 33 ALA MB . . 3.910 2.744 2.431 3.038 . 0 0 "[ . 1 . 2]" 1
178 1 26 ARG HA 1 27 VAL H . . 2.520 2.164 2.113 2.254 . 0 0 "[ . 1 . 2]" 1
179 1 27 VAL H 1 27 VAL HB . . 3.080 2.571 2.509 2.664 . 0 0 "[ . 1 . 2]" 1
180 1 27 VAL H 1 27 VAL MG2 . . 3.880 2.437 2.300 2.618 . 0 0 "[ . 1 . 2]" 1
181 1 27 VAL HA 1 28 SER H . . 2.460 2.185 2.130 2.263 . 0 0 "[ . 1 . 2]" 1
182 1 27 VAL HA 1 32 ALA MB . . 5.620 2.933 2.496 3.661 . 0 0 "[ . 1 . 2]" 1
183 1 27 VAL MG1 1 28 SER H . . 3.640 2.649 2.180 3.388 . 0 0 "[ . 1 . 2]" 1
184 1 27 VAL MG1 1 28 SER HA . . 6.520 3.691 3.390 4.130 . 0 0 "[ . 1 . 2]" 1
185 1 27 VAL MG1 1 32 ALA HA . . 6.520 3.673 3.456 3.964 . 0 0 "[ . 1 . 2]" 1
186 1 27 VAL MG2 1 28 SER H . . 4.470 4.058 3.937 4.292 . 0 0 "[ . 1 . 2]" 1
187 1 28 SER H 1 31 LYS H . . 3.670 3.432 2.987 3.714 0.044 7 0 "[ . 1 . 2]" 1
188 1 28 SER HA 1 29 ASP H . . 2.740 2.487 2.107 2.822 0.082 9 0 "[ . 1 . 2]" 1
189 1 29 ASP H 1 29 ASP HA . . 2.830 2.473 2.247 2.881 0.051 14 0 "[ . 1 . 2]" 1
190 1 29 ASP H 1 30 GLY H . . 3.700 3.368 2.586 3.972 0.272 16 0 "[ . 1 . 2]" 1
191 1 29 ASP HA 1 30 GLY H . . 3.080 2.612 2.152 3.469 0.389 17 0 "[ . 1 . 2]" 1
192 1 30 GLY H 1 30 GLY HA2 . . 2.830 2.489 2.310 2.939 0.109 17 0 "[ . 1 . 2]" 1
193 1 30 GLY H 1 31 LYS H . . 2.960 2.486 1.601 2.985 0.025 10 0 "[ . 1 . 2]" 1
194 1 30 GLY H 1 49 LEU QD . . 4.500 3.104 1.863 4.866 0.366 1 0 "[ . 1 . 2]" 1
195 1 30 GLY HA2 1 49 LEU QD . . 5.030 2.545 2.121 3.963 . 0 0 "[ . 1 . 2]" 1
196 1 30 GLY HA3 1 49 LEU QD . . 5.840 3.813 3.359 4.491 . 0 0 "[ . 1 . 2]" 1
197 1 31 LYS H 1 31 LYS HB2 . . 2.930 2.473 2.325 2.941 0.011 15 0 "[ . 1 . 2]" 1
198 1 31 LYS H 1 31 LYS HB3 . . 3.390 3.555 2.925 3.673 0.283 16 0 "[ . 1 . 2]" 1
199 1 31 LYS H 1 49 LEU QD . . 4.350 3.703 3.154 4.060 . 0 0 "[ . 1 . 2]" 1
200 1 31 LYS HA 1 31 LYS HB3 . . 2.990 2.568 2.467 3.000 0.010 15 0 "[ . 1 . 2]" 1
201 1 31 LYS HA 1 31 LYS HG2 . . 3.830 2.624 2.198 3.015 . 0 0 "[ . 1 . 2]" 1
202 1 31 LYS HA 1 31 LYS HG3 . . 3.830 2.930 2.367 3.750 . 0 0 "[ . 1 . 2]" 1
203 1 31 LYS HA 1 32 ALA H . . 2.650 2.419 2.271 2.577 . 0 0 "[ . 1 . 2]" 1
204 1 31 LYS HA 1 46 THR MG . . 6.520 4.053 3.772 4.502 . 0 0 "[ . 1 . 2]" 1
205 1 31 LYS HA 1 48 ARG HA . . 3.140 2.045 1.665 2.752 . 0 0 "[ . 1 . 2]" 1
206 1 31 LYS HA 1 49 LEU H . . 3.140 3.210 3.131 3.296 0.156 13 0 "[ . 1 . 2]" 1
207 1 31 LYS HB2 1 32 ALA H . . 3.890 3.727 3.396 3.986 0.096 19 0 "[ . 1 . 2]" 1
208 1 31 LYS HB2 1 46 THR MG . . 5.960 3.344 2.484 4.243 . 0 0 "[ . 1 . 2]" 1
209 1 31 LYS HB3 1 32 ALA H . . 3.080 2.534 2.132 3.125 0.045 19 0 "[ . 1 . 2]" 1
210 1 31 LYS HB3 1 46 THR MG . . 5.090 2.282 1.879 3.379 . 0 0 "[ . 1 . 2]" 1
211 1 31 LYS HD2 1 46 THR MG . . 5.530 3.405 2.226 4.879 . 0 0 "[ . 1 . 2]" 1
212 1 31 LYS HD3 1 46 THR MG . . 5.530 3.616 2.007 4.886 . 0 0 "[ . 1 . 2]" 1
213 1 31 LYS HG2 1 48 ARG HA . . 5.040 2.963 2.198 3.696 . 0 0 "[ . 1 . 2]" 1
214 1 31 LYS HG3 1 48 ARG HA . . 5.040 3.818 2.374 4.979 . 0 0 "[ . 1 . 2]" 1
215 1 32 ALA H 1 32 ALA MB . . 3.480 2.656 2.439 2.812 . 0 0 "[ . 1 . 2]" 1
216 1 32 ALA H 1 47 PHE H . . 3.210 2.972 2.770 3.225 0.015 13 0 "[ . 1 . 2]" 1
217 1 32 ALA H 1 48 ARG HA . . 3.730 3.287 2.862 3.665 . 0 0 "[ . 1 . 2]" 1
218 1 32 ALA H 1 52 LEU MD1 . . 6.520 3.993 3.620 4.747 . 0 0 "[ . 1 . 2]" 1
219 1 32 ALA HA 1 33 ALA H . . 2.590 2.211 2.142 2.264 . 0 0 "[ . 1 . 2]" 1
220 1 32 ALA HA 1 33 ALA MB . . 5.560 3.988 3.967 4.018 . 0 0 "[ . 1 . 2]" 1
221 1 32 ALA MB 1 33 ALA H . . 3.910 2.907 2.700 3.161 . 0 0 "[ . 1 . 2]" 1
222 1 32 ALA MB 1 49 LEU HA . . 6.520 3.674 3.269 4.074 . 0 0 "[ . 1 . 2]" 1
223 1 32 ALA MB 1 52 LEU MD1 . . 6.330 2.253 2.033 3.176 . 0 0 "[ . 1 . 2]" 1
224 1 33 ALA H 1 33 ALA MB . . 3.480 2.300 2.273 2.347 . 0 0 "[ . 1 . 2]" 1
225 1 33 ALA HA 1 34 VAL H . . 2.590 2.146 2.121 2.176 . 0 0 "[ . 1 . 2]" 1
226 1 33 ALA HA 1 46 THR H . . 4.040 4.097 4.047 4.154 0.114 12 0 "[ . 1 . 2]" 1
227 1 33 ALA HA 1 46 THR HA . . 2.930 1.850 1.644 2.054 . 0 0 "[ . 1 . 2]" 1
228 1 33 ALA MB 1 34 VAL H . . 4.380 3.326 3.192 3.460 . 0 0 "[ . 1 . 2]" 1
229 1 33 ALA MB 1 34 VAL HA . . 6.520 4.306 4.250 4.352 . 0 0 "[ . 1 . 2]" 1
230 1 33 ALA MB 1 44 LEU QD . . 7.540 1.811 1.486 2.048 . 0 0 "[ . 1 . 2]" 1
231 1 33 ALA MB 1 46 THR HA . . 6.430 3.378 3.189 3.678 . 0 0 "[ . 1 . 2]" 1
232 1 34 VAL H 1 34 VAL HB . . 3.020 2.570 2.523 2.644 . 0 0 "[ . 1 . 2]" 1
233 1 34 VAL H 1 34 VAL MG2 . . 3.700 2.339 2.195 2.478 . 0 0 "[ . 1 . 2]" 1
234 1 34 VAL H 1 46 THR HA . . 3.610 2.686 2.445 3.093 . 0 0 "[ . 1 . 2]" 1
235 1 34 VAL HA 1 35 LEU H . . 2.620 2.131 2.102 2.151 . 0 0 "[ . 1 . 2]" 1
236 1 34 VAL HB 1 36 PHE HZ . . 4.450 3.604 3.036 4.104 . 0 0 "[ . 1 . 2]" 1
237 1 34 VAL MG1 1 35 LEU H . . 3.700 2.811 2.642 2.943 . 0 0 "[ . 1 . 2]" 1
238 1 34 VAL MG1 1 36 PHE HZ . . 4.970 3.097 2.783 3.487 . 0 0 "[ . 1 . 2]" 1
239 1 34 VAL MG2 1 46 THR HA . . 6.520 3.696 3.288 4.259 . 0 0 "[ . 1 . 2]" 1
240 1 35 LEU H 1 35 LEU HB2 . . 3.330 2.685 2.639 2.766 . 0 0 "[ . 1 . 2]" 1
241 1 35 LEU H 1 35 LEU HB3 . . 2.930 2.544 2.500 2.600 . 0 0 "[ . 1 . 2]" 1
242 1 35 LEU H 1 44 LEU QD . . 4.910 3.438 2.924 4.726 . 0 0 "[ . 1 . 2]" 1
243 1 35 LEU HA 1 35 LEU MD1 . . 4.190 2.025 1.987 2.097 . 0 0 "[ . 1 . 2]" 1
244 1 35 LEU HA 1 36 PHE H . . 2.650 2.122 2.109 2.142 . 0 0 "[ . 1 . 2]" 1
245 1 35 LEU HA 1 45 VAL H . . 3.920 3.472 3.288 3.817 . 0 0 "[ . 1 . 2]" 1
246 1 35 LEU HB2 1 35 LEU HG . . 2.870 3.003 3.000 3.007 0.137 7 0 "[ . 1 . 2]" 1
247 1 35 LEU HB3 1 36 PHE H . . 4.110 4.210 4.134 4.276 0.166 10 0 "[ . 1 . 2]" 1
248 1 35 LEU MD1 1 42 ASP HB2 . . 5.400 3.126 1.940 4.836 . 0 0 "[ . 1 . 2]" 1
249 1 35 LEU MD1 1 42 ASP HB3 . . 5.400 3.845 2.592 4.646 . 0 0 "[ . 1 . 2]" 1
250 1 35 LEU MD1 1 43 LYS H . . 4.040 2.797 2.261 3.156 . 0 0 "[ . 1 . 2]" 1
251 1 35 LEU MD1 1 44 LEU HA . . 5.460 2.605 2.495 2.823 . 0 0 "[ . 1 . 2]" 1
252 1 35 LEU HG 1 36 PHE H . . 4.040 3.300 3.059 3.580 . 0 0 "[ . 1 . 2]" 1
253 1 36 PHE H 1 36 PHE HB2 . . 3.270 2.533 2.448 2.611 . 0 0 "[ . 1 . 2]" 1
254 1 36 PHE H 1 43 LYS H . . 3.450 2.979 2.658 3.235 . 0 0 "[ . 1 . 2]" 1
255 1 36 PHE H 1 44 LEU QD . . 4.660 4.302 3.939 5.267 0.607 3 1 "[ + . 1 . 2]" 1
256 1 36 PHE HA 1 36 PHE HB3 . . 2.990 2.460 2.410 2.517 . 0 0 "[ . 1 . 2]" 1
257 1 36 PHE HA 1 37 GLU H . . 2.650 2.225 2.160 2.301 . 0 0 "[ . 1 . 2]" 1
258 1 36 PHE HB2 1 37 GLU H . . 3.860 3.930 3.850 4.001 0.141 7 0 "[ . 1 . 2]" 1
259 1 36 PHE HB2 1 41 TRP HH2 . . 4.760 3.174 2.766 3.729 . 0 0 "[ . 1 . 2]" 1
260 1 36 PHE HB2 1 41 TRP HZ3 . . 4.230 3.302 2.602 4.235 0.005 19 0 "[ . 1 . 2]" 1
261 1 36 PHE HB2 1 43 LYS H . . 5.070 3.278 2.836 3.927 . 0 0 "[ . 1 . 2]" 1
262 1 36 PHE HB3 1 37 GLU H . . 3.420 2.919 2.653 3.109 . 0 0 "[ . 1 . 2]" 1
263 1 36 PHE HB3 1 41 TRP HH2 . . 4.450 3.320 2.602 3.789 . 0 0 "[ . 1 . 2]" 1
264 1 36 PHE HB3 1 41 TRP HZ3 . . 4.200 2.524 1.867 3.332 . 0 0 "[ . 1 . 2]" 1
265 1 37 GLU HA 1 41 TRP HE3 . . 4.170 3.890 3.033 4.207 0.037 19 0 "[ . 1 . 2]" 1
266 1 38 ASN H 1 38 ASN HB2 . . 3.890 3.211 2.943 3.323 . 0 0 "[ . 1 . 2]" 1
267 1 38 ASN H 1 38 ASN HB3 . . 3.890 2.952 2.523 3.634 . 0 0 "[ . 1 . 2]" 1
268 1 38 ASN H 1 41 TRP HE3 . . 3.830 3.015 2.162 3.975 0.145 9 0 "[ . 1 . 2]" 1
269 1 38 ASN HB2 1 41 TRP HE3 . . 5.250 2.595 1.838 3.877 . 0 0 "[ . 1 . 2]" 1
270 1 38 ASN HB3 1 41 TRP HE3 . . 5.250 2.098 1.681 3.081 . 0 0 "[ . 1 . 2]" 1
271 1 40 ASN H 1 40 ASN HB2 . . 4.040 2.864 2.328 3.676 . 0 0 "[ . 1 . 2]" 1
272 1 40 ASN H 1 40 ASN HB3 . . 4.040 2.911 2.348 3.694 . 0 0 "[ . 1 . 2]" 1
273 1 40 ASN H 1 41 TRP H . . 3.550 2.244 1.728 3.616 0.066 20 0 "[ . 1 . 2]" 1
274 1 40 ASN HB2 1 41 TRP H . . 4.010 3.930 3.130 4.351 0.341 20 0 "[ . 1 . 2]" 1
275 1 40 ASN HB3 1 41 TRP H . . 4.010 3.255 2.445 4.268 0.258 20 0 "[ . 1 . 2]" 1
276 1 41 TRP H 1 41 TRP HB2 . . 3.330 2.856 2.566 3.530 0.200 20 0 "[ . 1 . 2]" 1
277 1 41 TRP H 1 41 TRP HB3 . . 3.270 2.435 2.314 3.160 . 0 0 "[ . 1 . 2]" 1
278 1 41 TRP HA 1 41 TRP HD1 . . 4.540 3.029 2.676 3.221 . 0 0 "[ . 1 . 2]" 1
279 1 41 TRP HA 1 42 ASP H . . 2.770 2.175 2.071 2.506 . 0 0 "[ . 1 . 2]" 1
280 1 41 TRP HB2 1 41 TRP HD1 . . 3.480 2.755 2.648 2.931 . 0 0 "[ . 1 . 2]" 1
281 1 41 TRP HB2 1 42 ASP H . . 3.760 3.929 3.822 4.015 0.255 20 0 "[ . 1 . 2]" 1
282 1 41 TRP HB3 1 41 TRP HE3 . . 4.200 2.491 2.374 2.590 . 0 0 "[ . 1 . 2]" 1
283 1 42 ASP H 1 42 ASP HB2 . . 3.980 3.656 2.644 4.008 0.028 1 0 "[ . 1 . 2]" 1
284 1 42 ASP H 1 42 ASP HB3 . . 3.980 3.411 3.185 3.841 . 0 0 "[ . 1 . 2]" 1
285 1 42 ASP HA 1 43 LYS H . . 2.740 2.295 2.198 2.453 . 0 0 "[ . 1 . 2]" 1
286 1 42 ASP HB2 1 43 LYS H . . 3.860 2.953 2.483 3.981 0.121 13 0 "[ . 1 . 2]" 1
287 1 42 ASP HB3 1 43 LYS H . . 3.860 3.655 2.694 3.996 0.136 9 0 "[ . 1 . 2]" 1
288 1 43 LYS H 1 43 LYS HB2 . . 3.580 3.332 2.947 3.547 . 0 0 "[ . 1 . 2]" 1
289 1 43 LYS H 1 43 LYS HB3 . . 3.580 3.119 2.943 3.651 0.071 7 0 "[ . 1 . 2]" 1
290 1 43 LYS HA 1 44 LEU H . . 2.520 2.155 2.114 2.203 . 0 0 "[ . 1 . 2]" 1
291 1 44 LEU H 1 44 LEU HB2 . . 3.210 2.784 2.498 2.905 . 0 0 "[ . 1 . 2]" 1
292 1 44 LEU H 1 44 LEU HB3 . . 3.330 2.511 2.465 2.587 . 0 0 "[ . 1 . 2]" 1
293 1 44 LEU H 1 44 LEU HG . . 4.880 4.449 4.410 4.544 . 0 0 "[ . 1 . 2]" 1
294 1 44 LEU HA 1 45 VAL H . . 2.620 2.153 2.133 2.171 . 0 0 "[ . 1 . 2]" 1
295 1 44 LEU HA 1 45 VAL MG2 . . 6.520 3.688 3.548 3.778 . 0 0 "[ . 1 . 2]" 1
296 1 44 LEU QD 1 45 VAL H . . 6.520 2.872 2.692 3.079 . 0 0 "[ . 1 . 2]" 1
297 1 44 LEU HG 1 45 VAL H . . 3.550 3.549 3.272 3.607 0.057 7 0 "[ . 1 . 2]" 1
298 1 45 VAL H 1 45 VAL HB . . 3.170 2.754 2.690 2.857 . 0 0 "[ . 1 . 2]" 1
299 1 45 VAL HA 1 46 THR H . . 2.520 2.147 2.120 2.179 . 0 0 "[ . 1 . 2]" 1
300 1 45 VAL HB 1 47 PHE HZ . . 4.010 3.513 2.866 4.025 0.015 9 0 "[ . 1 . 2]" 1
301 1 45 VAL MG1 1 46 THR H . . 3.420 2.748 2.542 2.904 . 0 0 "[ . 1 . 2]" 1
302 1 46 THR H 1 46 THR HB . . 2.830 2.750 2.643 2.936 0.106 19 0 "[ . 1 . 2]" 1
303 1 46 THR HA 1 47 PHE H . . 2.590 2.123 2.092 2.155 . 0 0 "[ . 1 . 2]" 1
304 1 46 THR HB 1 47 PHE H . . 3.760 3.920 3.855 4.064 0.304 6 0 "[ . 1 . 2]" 1
305 1 46 THR MG 1 47 PHE H . . 3.820 2.665 2.377 3.088 . 0 0 "[ . 1 . 2]" 1
306 1 47 PHE H 1 47 PHE HB2 . . 3.390 2.620 2.496 2.680 . 0 0 "[ . 1 . 2]" 1
307 1 47 PHE H 1 47 PHE HB3 . . 4.070 3.757 3.690 3.796 . 0 0 "[ . 1 . 2]" 1
308 1 47 PHE HA 1 48 ARG H . . 2.830 2.642 2.548 2.822 . 0 0 "[ . 1 . 2]" 1
309 1 47 PHE HB2 1 48 ARG H . . 3.300 3.255 2.929 3.372 0.072 6 0 "[ . 1 . 2]" 1
310 1 47 PHE HB2 1 52 LEU MD1 . . 5.030 2.311 1.603 3.413 . 0 0 "[ . 1 . 2]" 1
311 1 47 PHE HB2 1 52 LEU MD2 . . 5.430 2.730 2.386 3.187 . 0 0 "[ . 1 . 2]" 1
312 1 47 PHE HB2 1 52 LEU HG . . 4.790 3.125 2.786 3.725 . 0 0 "[ . 1 . 2]" 1
313 1 47 PHE HB3 1 48 ARG H . . 3.140 1.978 1.669 2.214 . 0 0 "[ . 1 . 2]" 1
314 1 47 PHE HB3 1 52 LEU MD1 . . 5.710 3.469 2.964 4.380 . 0 0 "[ . 1 . 2]" 1
315 1 47 PHE HB3 1 52 LEU MD2 . . 5.710 3.255 2.743 3.838 . 0 0 "[ . 1 . 2]" 1
316 1 47 PHE HB3 1 52 LEU HG . . 4.850 3.186 2.702 3.952 . 0 0 "[ . 1 . 2]" 1
317 1 48 ARG H 1 48 ARG HB2 . . 3.390 2.538 2.428 2.673 . 0 0 "[ . 1 . 2]" 1
318 1 48 ARG H 1 48 ARG HB3 . . 3.610 3.664 3.627 3.716 0.106 20 0 "[ . 1 . 2]" 1
319 1 48 ARG H 1 48 ARG HG2 . . 4.350 3.613 2.312 4.226 . 0 0 "[ . 1 . 2]" 1
320 1 48 ARG H 1 48 ARG HG3 . . 4.350 2.842 2.280 4.060 . 0 0 "[ . 1 . 2]" 1
321 1 48 ARG HA 1 49 LEU H . . 2.740 2.436 2.345 2.605 . 0 0 "[ . 1 . 2]" 1
322 1 48 ARG HB2 1 50 SER H . . 3.270 3.220 2.920 3.325 0.055 7 0 "[ . 1 . 2]" 1
323 1 48 ARG HB2 1 51 GLU H . . 3.640 2.765 2.376 3.069 . 0 0 "[ . 1 . 2]" 1
324 1 48 ARG HB3 1 49 LEU H . . 3.700 2.373 2.015 2.690 . 0 0 "[ . 1 . 2]" 1
325 1 48 ARG HB3 1 50 SER H . . 3.110 2.720 2.458 3.107 . 0 0 "[ . 1 . 2]" 1
326 1 49 LEU H 1 49 LEU HB2 . . 2.800 2.439 2.250 2.519 . 0 0 "[ . 1 . 2]" 1
327 1 49 LEU H 1 49 LEU HB3 . . 3.670 3.603 3.517 3.634 . 0 0 "[ . 1 . 2]" 1
328 1 49 LEU H 1 49 LEU QD . . 4.070 3.052 1.988 3.264 . 0 0 "[ . 1 . 2]" 1
329 1 49 LEU H 1 49 LEU HG . . 3.580 2.614 2.330 3.800 0.220 20 0 "[ . 1 . 2]" 1
330 1 49 LEU H 1 50 SER H . . 3.080 2.354 2.205 2.528 . 0 0 "[ . 1 . 2]" 1
331 1 49 LEU H 1 51 GLU H . . 3.420 3.703 3.557 3.764 0.344 3 0 "[ . 1 . 2]" 1
332 1 49 LEU HA 1 49 LEU QD . . 4.190 1.996 1.959 2.044 . 0 0 "[ . 1 . 2]" 1
333 1 49 LEU HA 1 52 LEU MD1 . . 5.190 3.001 2.713 3.400 . 0 0 "[ . 1 . 2]" 1
334 1 49 LEU HB2 1 50 SER H . . 3.140 2.874 2.719 3.035 . 0 0 "[ . 1 . 2]" 1
335 1 49 LEU HB3 1 50 SER H . . 3.950 3.824 3.562 3.955 0.005 16 0 "[ . 1 . 2]" 1
336 1 49 LEU QD 1 50 SER H . . 6.520 4.139 3.751 4.237 . 0 0 "[ . 1 . 2]" 1
337 1 50 SER H 1 50 SER HB2 . . 3.550 3.337 2.431 3.568 0.018 14 0 "[ . 1 . 2]" 1
338 1 50 SER H 1 50 SER HB3 . . 3.080 2.903 2.542 3.484 0.404 13 0 "[ . 1 . 2]" 1
339 1 50 SER HA 1 50 SER HB2 . . 2.740 2.630 2.500 2.988 0.248 17 0 "[ . 1 . 2]" 1
340 1 50 SER HA 1 50 SER HB3 . . 2.830 2.401 2.316 3.006 0.176 19 0 "[ . 1 . 2]" 1
341 1 50 SER HA 1 52 LEU H . . 3.790 3.733 3.592 3.833 0.043 15 0 "[ . 1 . 2]" 1
342 1 51 GLU H 1 52 LEU H . . 2.870 2.330 2.217 2.432 . 0 0 "[ . 1 . 2]" 1
343 1 51 GLU H 1 52 LEU HG . . 4.450 3.667 3.459 3.931 . 0 0 "[ . 1 . 2]" 1
344 1 52 LEU H 1 52 LEU HB2 . . 2.960 2.584 2.542 2.635 . 0 0 "[ . 1 . 2]" 1
345 1 52 LEU H 1 52 LEU HB3 . . 3.610 3.717 3.692 3.752 0.142 8 0 "[ . 1 . 2]" 1
346 1 52 LEU H 1 52 LEU MD1 . . 5.000 3.890 3.768 4.093 . 0 0 "[ . 1 . 2]" 1
347 1 52 LEU H 1 52 LEU HG . . 3.080 2.853 2.686 3.127 0.047 8 0 "[ . 1 . 2]" 1
348 1 52 LEU HA 1 52 LEU MD2 . . 4.440 2.099 1.950 2.213 . 0 0 "[ . 1 . 2]" 1
349 1 52 LEU HA 1 53 GLU H . . 2.650 2.254 2.115 2.381 . 0 0 "[ . 1 . 2]" 1
350 1 52 LEU HB3 1 53 GLU H . . 3.480 2.876 2.504 3.490 0.010 15 0 "[ . 1 . 2]" 1
351 1 52 LEU MD2 1 53 GLU H . . 4.880 3.566 3.299 3.841 . 0 0 "[ . 1 . 2]" 1
352 1 53 GLU H 1 53 GLU HB2 . . 4.010 3.530 2.542 3.878 . 0 0 "[ . 1 . 2]" 1
353 1 53 GLU H 1 53 GLU HB3 . . 4.010 3.012 2.486 3.716 . 0 0 "[ . 1 . 2]" 1
354 1 53 GLU HA 1 54 ALA H . . 2.710 2.207 2.117 2.350 . 0 0 "[ . 1 . 2]" 1
355 1 54 ALA H 1 54 ALA MB . . 3.420 2.262 2.234 2.328 . 0 0 "[ . 1 . 2]" 1
356 1 54 ALA HA 1 55 VAL H . . 2.490 2.155 2.114 2.202 . 0 0 "[ . 1 . 2]" 1
357 1 54 ALA MB 1 55 VAL H . . 3.880 3.127 2.856 3.388 . 0 0 "[ . 1 . 2]" 1
358 1 55 VAL H 1 55 VAL HB . . 3.110 2.792 2.682 2.857 . 0 0 "[ . 1 . 2]" 1
359 1 55 VAL H 1 55 VAL MG1 . . 4.260 3.797 3.749 3.853 . 0 0 "[ . 1 . 2]" 1
360 1 55 VAL H 1 55 VAL MG2 . . 3.450 1.914 1.758 2.114 . 0 0 "[ . 1 . 2]" 1
361 1 55 VAL HA 1 56 LYS H . . 2.650 2.506 2.348 2.689 0.039 16 0 "[ . 1 . 2]" 1
362 1 55 VAL HB 1 56 LYS H . . 2.990 3.070 2.554 3.196 0.206 10 0 "[ . 1 . 2]" 1
363 1 55 VAL MG1 1 56 LYS H . . 4.130 1.566 1.313 1.754 . 0 0 "[ . 1 . 2]" 1
364 1 56 LYS H 1 56 LYS HB2 . . 3.480 2.894 2.243 3.765 0.285 10 0 "[ . 1 . 2]" 1
365 1 56 LYS H 1 56 LYS HB3 . . 3.480 3.219 2.482 3.690 0.210 8 0 "[ . 1 . 2]" 1
366 1 56 LYS HA 1 57 PRO HD2 . . 3.110 2.414 1.866 2.841 . 0 0 "[ . 1 . 2]" 1
367 1 56 LYS HA 1 57 PRO HD3 . . 3.110 2.143 1.742 2.565 . 0 0 "[ . 1 . 2]" 1
368 1 57 PRO HA 1 58 ILE H . . 2.590 2.292 2.143 2.655 0.065 1 0 "[ . 1 . 2]" 1
369 1 57 PRO HB2 1 58 ILE H . . 4.140 3.285 2.022 4.009 . 0 0 "[ . 1 . 2]" 1
370 1 57 PRO HB3 1 58 ILE H . . 3.790 3.383 2.744 3.881 0.091 11 0 "[ . 1 . 2]" 1
371 1 58 ILE H 1 58 ILE HB . . 2.990 2.795 2.562 3.021 0.031 14 0 "[ . 1 . 2]" 1
372 1 58 ILE H 1 58 ILE HG12 . . 4.110 3.281 1.819 3.910 . 0 0 "[ . 1 . 2]" 1
373 1 58 ILE H 1 58 ILE HG13 . . 4.110 2.356 1.691 3.419 . 0 0 "[ . 1 . 2]" 1
374 1 58 ILE H 1 58 ILE MG . . 4.350 3.759 3.678 3.812 . 0 0 "[ . 1 . 2]" 1
375 1 58 ILE HA 1 59 LEU H . . 2.650 2.315 2.052 2.516 . 0 0 "[ . 1 . 2]" 1
376 1 58 ILE HB 1 59 LEU H . . 3.330 3.483 3.303 3.648 0.318 14 0 "[ . 1 . 2]" 1
377 1 58 ILE MG 1 59 LEU H . . 5.810 1.936 1.704 2.331 . 0 0 "[ . 1 . 2]" 1
378 1 59 LEU HA 1 60 GLU H . . 2.740 2.337 2.095 2.784 0.044 11 0 "[ . 1 . 2]" 1
379 1 60 GLU HA 1 61 HIS H . . 3.330 2.468 2.123 3.491 0.161 2 0 "[ . 1 . 2]" 1
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