NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388989 |
1nd9   |
5624 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nd9
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 638
_Distance_constraint_stats_list.Viol_count 350
_Distance_constraint_stats_list.Viol_total 398.066
_Distance_constraint_stats_list.Viol_max 0.358
_Distance_constraint_stats_list.Viol_rms 0.0334
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.1137
_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 ASP 0.000 0.000 . 0 "[ . 1]"
1 3 VAL 0.707 0.078 1 0 "[ . 1]"
1 4 THR 1.089 0.165 10 0 "[ . 1]"
1 5 ILE 0.637 0.078 1 0 "[ . 1]"
1 6 LYS 4.357 0.278 3 0 "[ . 1]"
1 7 THR 0.038 0.038 7 0 "[ . 1]"
1 8 LEU 0.016 0.005 9 0 "[ . 1]"
1 9 ALA 2.175 0.281 7 0 "[ . 1]"
1 10 ALA 0.129 0.045 3 0 "[ . 1]"
1 11 GLU 0.016 0.005 9 0 "[ . 1]"
1 12 ARG 4.834 0.265 9 0 "[ . 1]"
1 13 GLN 2.722 0.265 9 0 "[ . 1]"
1 14 THR 0.121 0.045 3 0 "[ . 1]"
1 15 SER 0.000 0.000 . 0 "[ . 1]"
1 16 VAL 4.673 0.358 4 0 "[ . 1]"
1 17 GLU 1.985 0.162 9 0 "[ . 1]"
1 18 ARG 2.701 0.275 10 0 "[ . 1]"
1 19 LEU 8.036 0.278 3 0 "[ . 1]"
1 20 VAL 1.192 0.139 7 0 "[ . 1]"
1 21 GLN 2.661 0.248 10 0 "[ . 1]"
1 22 GLN 0.000 0.000 . 0 "[ . 1]"
1 23 PHE 4.514 0.328 10 0 "[ . 1]"
1 24 ALA 1.862 0.161 2 0 "[ . 1]"
1 25 ASP 0.000 0.000 . 0 "[ . 1]"
1 26 ALA 3.351 0.302 3 0 "[ . 1]"
1 27 GLY 0.256 0.074 2 0 "[ . 1]"
1 28 ILE 0.155 0.091 5 0 "[ . 1]"
1 29 ARG 1.002 0.183 10 0 "[ . 1]"
1 30 LYS 2.776 0.339 8 0 "[ . 1]"
1 31 SER 0.051 0.036 10 0 "[ . 1]"
1 32 ALA 0.057 0.030 4 0 "[ . 1]"
1 33 ASP 2.175 0.281 7 0 "[ . 1]"
1 34 ASP 0.015 0.015 10 0 "[ . 1]"
1 35 SER 1.459 0.156 10 0 "[ . 1]"
1 36 VAL 2.416 0.339 8 0 "[ . 1]"
1 37 SER 1.380 0.183 10 0 "[ . 1]"
1 38 ALA 2.266 0.266 3 0 "[ . 1]"
1 39 GLN 1.458 0.206 3 0 "[ . 1]"
1 40 GLU 1.193 0.149 10 0 "[ . 1]"
1 41 LYS 2.387 0.358 4 0 "[ . 1]"
1 42 GLN 0.000 0.000 . 0 "[ . 1]"
1 43 THR 3.805 0.302 3 0 "[ . 1]"
1 44 LEU 0.081 0.028 10 0 "[ . 1]"
1 45 ILE 0.144 0.073 7 0 "[ . 1]"
1 46 ASP 1.975 0.328 10 0 "[ . 1]"
1 47 HIS 6.086 0.248 10 0 "[ . 1]"
1 48 LEU 0.522 0.065 9 0 "[ . 1]"
1 49 ASN 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ASP HA 1 3 VAL H 3.600 . 3.600 2.164 2.139 2.185 . 0 0 "[ . 1]" 1
2 1 2 ASP HA 1 37 SER HA 3.600 . 3.600 2.408 1.948 2.829 . 0 0 "[ . 1]" 1
3 1 2 ASP HA 1 38 ALA H 7.900 . 7.900 2.818 2.370 3.312 . 0 0 "[ . 1]" 1
4 1 2 ASP QB 1 3 VAL H . . 6.200 3.272 3.006 3.744 . 0 0 "[ . 1]" 1
5 1 2 ASP QB 1 36 VAL H 7.900 . 8.600 5.344 4.805 6.054 . 0 0 "[ . 1]" 1
6 1 2 ASP QB 1 35 SER QB 7.900 . 8.600 5.333 4.635 6.130 . 0 0 "[ . 1]" 1
7 1 3 VAL H 1 5 ILE H 5.500 . 5.500 5.564 5.543 5.578 0.078 1 0 "[ . 1]" 1
8 1 3 VAL H 1 3 VAL HB 3.200 . 3.200 3.155 2.998 3.223 0.023 6 0 "[ . 1]" 1
9 1 3 VAL H 1 37 SER HA 6.300 . 6.300 2.942 2.510 3.277 . 0 0 "[ . 1]" 1
10 1 3 VAL H 1 36 VAL H 6.300 . 6.300 4.036 3.786 4.491 . 0 0 "[ . 1]" 1
11 1 3 VAL H 1 36 VAL HB 7.900 . 7.900 5.694 5.354 6.189 . 0 0 "[ . 1]" 1
12 1 3 VAL H 1 35 SER QB 7.900 . 8.600 5.799 5.468 6.382 . 0 0 "[ . 1]" 1
13 1 3 VAL H 1 4 THR MG 7.900 . 8.900 5.286 5.130 5.590 . 0 0 "[ . 1]" 1
14 1 3 VAL H 1 36 VAL QG 7.900 . 8.900 3.473 2.768 4.830 . 0 0 "[ . 1]" 1
15 1 3 VAL H 1 38 ALA HA 6.300 . 6.300 5.362 4.460 5.934 . 0 0 "[ . 1]" 1
16 1 3 VAL HA 1 4 THR H 3.600 . 3.600 2.555 2.481 2.578 . 0 0 "[ . 1]" 1
17 1 3 VAL HA 1 4 THR MG 7.900 . 8.900 3.533 3.329 3.969 . 0 0 "[ . 1]" 1
18 1 3 VAL HB 1 36 VAL H 7.900 . 7.900 5.346 4.984 6.575 . 0 0 "[ . 1]" 1
19 1 3 VAL HB 1 36 VAL QG 7.900 . 10.400 3.940 2.703 6.836 . 0 0 "[ . 1]" 1
20 1 3 VAL HB 1 4 THR MG 6.300 . 7.300 4.581 3.807 5.224 . 0 0 "[ . 1]" 1
21 1 3 VAL HB 1 16 VAL QG 7.900 . 10.400 4.606 4.132 5.936 . 0 0 "[ . 1]" 1
22 1 3 VAL QG 1 36 VAL HB 7.900 . 10.400 5.832 4.977 6.584 . 0 0 "[ . 1]" 1
23 1 3 VAL QG 1 36 VAL HA 7.900 . 10.400 6.293 6.026 6.639 . 0 0 "[ . 1]" 1
24 1 3 VAL QG 1 36 VAL H 7.900 . 10.400 4.925 4.385 5.147 . 0 0 "[ . 1]" 1
25 1 3 VAL QG 1 8 LEU H 7.900 . 10.400 4.297 3.950 4.779 . 0 0 "[ . 1]" 1
26 1 3 VAL QG 1 8 LEU HG 7.900 . 10.400 2.864 1.811 3.808 . 0 0 "[ . 1]" 1
27 1 4 THR H 1 4 THR MG 4.200 . 5.200 2.111 1.919 2.571 . 0 0 "[ . 1]" 1
28 1 4 THR H 1 6 LYS H 7.900 . 7.900 7.128 6.891 7.708 . 0 0 "[ . 1]" 1
29 1 3 VAL MG1 1 4 THR H 4.200 . 5.200 2.032 1.886 3.041 . 0 0 "[ . 1]" 1
30 1 3 VAL MG2 1 4 THR H 4.200 . 5.200 3.734 1.834 3.954 . 0 0 "[ . 1]" 1
31 1 4 THR HA 1 4 THR MG 3.200 . 4.200 2.635 2.251 3.201 . 0 0 "[ . 1]" 1
32 1 4 THR HA 1 35 SER HA 3.200 . 3.200 2.181 1.945 2.328 . 0 0 "[ . 1]" 1
33 1 4 THR HA 1 35 SER QB 4.200 . 4.900 3.979 3.348 4.319 . 0 0 "[ . 1]" 1
34 1 4 THR HA 1 36 VAL H 4.600 . 4.600 2.684 2.415 2.865 . 0 0 "[ . 1]" 1
35 1 4 THR HA 1 36 VAL QG 4.600 . 8.100 3.475 2.630 4.693 . 0 0 "[ . 1]" 1
36 1 4 THR HB 1 35 SER HA 3.600 . 3.600 3.643 3.572 3.674 0.074 4 0 "[ . 1]" 1
37 1 4 THR HB 1 20 VAL QG 7.900 . 10.400 6.642 6.141 7.629 . 0 0 "[ . 1]" 1
38 1 4 THR MG 1 5 ILE HB 7.900 . 8.900 6.426 6.248 7.108 . 0 0 "[ . 1]" 1
39 1 4 THR MG 1 5 ILE H 7.900 . 8.900 4.203 3.895 4.299 . 0 0 "[ . 1]" 1
40 1 3 VAL QG 1 4 THR MG 7.900 . 11.400 2.989 2.398 3.482 . 0 0 "[ . 1]" 1
41 1 5 ILE H 1 5 ILE HB 4.200 . 4.200 2.745 2.361 3.677 . 0 0 "[ . 1]" 1
42 1 4 THR HA 1 5 ILE H 3.600 . 3.600 2.072 2.012 2.132 . 0 0 "[ . 1]" 1
43 1 4 THR HB 1 5 ILE H 5.000 . 5.000 3.413 3.287 3.927 . 0 0 "[ . 1]" 1
44 1 5 ILE H 1 6 LYS H 6.300 . 6.300 4.553 4.415 4.603 . 0 0 "[ . 1]" 1
45 1 5 ILE H 1 8 LEU H 7.000 . 7.000 5.255 5.052 5.476 . 0 0 "[ . 1]" 1
46 1 5 ILE H 1 34 ASP H 7.900 . 7.900 3.226 3.089 3.334 . 0 0 "[ . 1]" 1
47 1 5 ILE H 1 34 ASP QB 7.900 . 8.600 4.581 4.013 4.878 . 0 0 "[ . 1]" 1
48 1 5 ILE H 1 35 SER HA 3.600 . 3.600 2.574 2.475 2.754 . 0 0 "[ . 1]" 1
49 1 5 ILE H 1 36 VAL HB 7.900 . 7.900 3.052 2.845 3.224 . 0 0 "[ . 1]" 1
50 1 5 ILE H 1 36 VAL QG 7.900 . 9.500 2.692 2.191 3.607 . 0 0 "[ . 1]" 1
51 1 5 ILE HA 1 6 LYS H 7.000 . 7.000 2.224 2.149 2.506 . 0 0 "[ . 1]" 1
52 1 5 ILE HA 1 8 LEU H . . 4.600 3.526 3.143 3.988 . 0 0 "[ . 1]" 1
53 1 5 ILE HA 1 36 VAL QG 6.300 . 8.800 2.429 1.789 4.547 . 0 0 "[ . 1]" 1
54 1 5 ILE HB 1 6 LYS H 6.300 . 6.300 3.523 1.769 3.922 . 0 0 "[ . 1]" 1
55 1 5 ILE HB 1 36 VAL QG 7.900 . 10.400 2.443 1.785 3.508 . 0 0 "[ . 1]" 1
56 1 5 ILE MG 1 8 LEU QD 7.900 . 11.400 5.315 3.532 5.818 . 0 0 "[ . 1]" 1
57 1 5 ILE MD 1 23 PHE QD 7.900 . 11.300 7.656 6.363 8.639 . 0 0 "[ . 1]" 1
58 1 5 ILE MD 1 19 LEU HG 7.900 . 8.900 5.687 3.215 7.559 . 0 0 "[ . 1]" 1
59 1 5 ILE MD 1 8 LEU QD 6.300 . 9.800 5.008 3.488 5.606 . 0 0 "[ . 1]" 1
60 1 5 ILE MD 1 36 VAL QG 7.900 . 11.400 2.954 1.638 3.773 . 0 0 "[ . 1]" 1
61 1 6 LYS H 1 6 LYS QD 5.500 . 6.200 4.750 4.245 5.121 . 0 0 "[ . 1]" 1
62 1 6 LYS H 1 8 LEU H 7.900 . 7.900 3.482 3.321 3.913 . 0 0 "[ . 1]" 1
63 1 6 LYS H 1 35 SER HA 7.000 . 7.000 7.095 7.031 7.156 0.156 10 0 "[ . 1]" 1
64 1 5 ILE MD 1 6 LYS H 7.900 . 8.900 2.010 1.759 2.653 . 0 0 "[ . 1]" 1
65 1 6 LYS H 1 16 VAL QG 7.900 . 10.400 3.822 3.406 4.115 . 0 0 "[ . 1]" 1
66 1 6 LYS H 1 36 VAL H 7.900 . 7.900 6.457 5.933 6.614 . 0 0 "[ . 1]" 1
67 1 6 LYS H 1 36 VAL QG 7.900 . 10.400 3.720 3.298 4.748 . 0 0 "[ . 1]" 1
68 1 6 LYS H 1 19 LEU H 7.900 . 7.900 8.106 8.028 8.178 0.278 3 0 "[ . 1]" 1
69 1 6 LYS HA 1 17 GLU H 6.300 . 6.300 6.435 6.382 6.462 0.162 9 0 "[ . 1]" 1
70 1 6 LYS HA 1 16 VAL QG 6.300 . 8.800 5.162 4.865 5.495 . 0 0 "[ . 1]" 1
71 1 7 THR H 1 7 THR MG 4.200 . 5.200 3.144 2.025 3.759 . 0 0 "[ . 1]" 1
72 1 7 THR H 1 8 LEU H 5.000 . 5.000 2.547 2.329 2.765 . 0 0 "[ . 1]" 1
73 1 6 LYS HA 1 7 THR H 4.200 . 4.200 3.594 3.588 3.599 . 0 0 "[ . 1]" 1
74 1 6 LYS QB 1 7 THR H 4.200 . 4.900 1.969 1.882 2.157 . 0 0 "[ . 1]" 1
75 1 6 LYS QG 1 7 THR H 7.900 . 8.600 3.774 2.976 4.172 . 0 0 "[ . 1]" 1
76 1 6 LYS QD 1 7 THR H 7.900 . 8.600 3.324 2.185 4.719 . 0 0 "[ . 1]" 1
77 1 7 THR H 1 33 ASP QB 7.900 . 8.600 5.416 4.783 6.123 . 0 0 "[ . 1]" 1
78 1 5 ILE H 1 7 THR H 7.900 . 7.900 5.484 5.197 5.714 . 0 0 "[ . 1]" 1
79 1 7 THR H 1 8 LEU QD 7.900 . 10.400 5.159 4.639 5.506 . 0 0 "[ . 1]" 1
80 1 4 THR HA 1 7 THR H 7.900 . 7.900 6.177 5.833 6.876 . 0 0 "[ . 1]" 1
81 1 4 THR HB 1 7 THR H 6.300 . 6.300 5.481 4.610 6.338 0.038 7 0 "[ . 1]" 1
82 1 7 THR HA 1 8 LEU H 6.300 . 6.300 3.490 3.455 3.512 . 0 0 "[ . 1]" 1
83 1 7 THR HA 1 10 ALA H 4.600 . 4.600 3.828 3.692 4.191 . 0 0 "[ . 1]" 1
84 1 7 THR HB 1 8 LEU H 4.200 . 4.200 2.872 2.316 3.698 . 0 0 "[ . 1]" 1
85 1 7 THR HB 1 11 GLU H 6.300 . 6.300 5.498 5.192 5.733 . 0 0 "[ . 1]" 1
86 1 7 THR MG 1 8 LEU H 6.300 . 7.300 3.779 3.625 4.100 . 0 0 "[ . 1]" 1
87 1 8 LEU H 1 9 ALA H 5.500 . 5.500 2.453 2.404 2.515 . 0 0 "[ . 1]" 1
88 1 8 LEU H 1 11 GLU H 4.600 . 4.600 4.568 4.519 4.605 0.005 9 0 "[ . 1]" 1
89 1 5 ILE HB 1 8 LEU H 7.900 . 7.900 5.825 4.762 6.188 . 0 0 "[ . 1]" 1
90 1 8 LEU HA 1 8 LEU QD 3.200 . 5.700 2.025 1.868 2.829 . 0 0 "[ . 1]" 1
91 1 8 LEU HA 1 11 GLU H 6.300 . 6.300 3.223 3.137 3.406 . 0 0 "[ . 1]" 1
92 1 5 ILE H 1 8 LEU HA 7.900 . 7.900 7.375 7.194 7.720 . 0 0 "[ . 1]" 1
93 1 5 ILE HA 1 8 LEU QB 7.900 . 8.600 2.693 1.894 3.292 . 0 0 "[ . 1]" 1
94 1 5 ILE HA 1 8 LEU QD 7.000 . 9.500 3.988 3.599 4.516 . 0 0 "[ . 1]" 1
95 1 9 ALA H 1 10 ALA H 3.600 . 3.600 2.924 2.874 3.060 . 0 0 "[ . 1]" 1
96 1 6 LYS HA 1 9 ALA H 4.200 . 4.200 3.205 3.002 3.406 . 0 0 "[ . 1]" 1
97 1 8 LEU HB2 1 9 ALA H 3.600 . 3.600 3.255 2.881 3.498 . 0 0 "[ . 1]" 1
98 1 5 ILE H 1 9 ALA H 6.300 . 6.300 5.561 5.341 5.705 . 0 0 "[ . 1]" 1
99 1 9 ALA H 1 16 VAL H 7.900 . 7.900 7.001 6.942 7.115 . 0 0 "[ . 1]" 1
100 1 8 LEU HA 1 9 ALA H 7.000 . 7.000 3.537 3.516 3.554 . 0 0 "[ . 1]" 1
101 1 9 ALA H 1 19 LEU QD 7.900 . 10.400 6.175 5.486 6.981 . 0 0 "[ . 1]" 1
102 1 9 ALA HA 1 33 ASP H 7.000 . 7.000 7.218 7.168 7.281 0.281 7 0 "[ . 1]" 1
103 1 5 ILE HB 1 9 ALA HA 7.900 . 7.900 5.736 3.294 6.352 . 0 0 "[ . 1]" 1
104 1 5 ILE MG 1 9 ALA HA 7.900 . 8.900 5.952 3.410 6.673 . 0 0 "[ . 1]" 1
105 1 5 ILE MD 1 9 ALA HA 7.900 . 8.900 3.628 2.534 4.846 . 0 0 "[ . 1]" 1
106 1 9 ALA MB 1 10 ALA H 3.600 . 4.600 2.350 2.195 2.488 . 0 0 "[ . 1]" 1
107 1 6 LYS HA 1 9 ALA MB 5.000 . 6.000 1.686 1.593 1.747 . 0 0 "[ . 1]" 1
108 1 9 ALA MB 1 16 VAL HA 6.300 . 7.300 5.693 5.300 5.985 . 0 0 "[ . 1]" 1
109 1 10 ALA H 1 11 GLU H 3.600 . 3.600 2.628 2.555 2.676 . 0 0 "[ . 1]" 1
110 1 9 ALA HA 1 10 ALA H 5.500 . 5.500 3.545 3.536 3.562 . 0 0 "[ . 1]" 1
111 1 8 LEU H 1 10 ALA H 7.900 . 7.900 4.187 4.089 4.476 . 0 0 "[ . 1]" 1
112 1 10 ALA H 1 11 GLU QG 7.900 . 8.600 5.644 4.417 6.228 . 0 0 "[ . 1]" 1
113 1 6 LYS HA 1 10 ALA H 7.000 . 7.000 3.455 3.119 3.852 . 0 0 "[ . 1]" 1
114 1 10 ALA H 1 11 GLU QB 7.900 . 8.600 4.236 4.112 4.465 . 0 0 "[ . 1]" 1
115 1 10 ALA H 1 12 ARG H 7.900 . 7.900 4.881 4.704 5.030 . 0 0 "[ . 1]" 1
116 1 10 ALA H 1 13 GLN H 7.900 . 7.900 4.995 4.753 5.242 . 0 0 "[ . 1]" 1
117 1 10 ALA HA 1 11 GLU H 3.600 . 3.600 3.542 3.529 3.561 . 0 0 "[ . 1]" 1
118 1 10 ALA HA 1 12 ARG H 5.000 . 5.000 4.812 4.523 5.009 0.009 3 0 "[ . 1]" 1
119 1 10 ALA HA 1 14 THR H 6.300 . 6.300 5.566 4.385 6.304 0.004 10 0 "[ . 1]" 1
120 1 10 ALA MB 1 11 GLU H 5.000 . 5.700 2.403 2.346 2.533 . 0 0 "[ . 1]" 1
121 1 10 ALA MB 1 12 ARG H 5.000 . 5.700 4.926 4.773 5.017 . 0 0 "[ . 1]" 1
122 1 11 GLU H 1 12 ARG H 3.600 . 3.600 3.416 3.315 3.488 . 0 0 "[ . 1]" 1
123 1 9 ALA H 1 11 GLU H 7.900 . 7.900 4.169 4.148 4.213 . 0 0 "[ . 1]" 1
124 1 8 LEU QD 1 11 GLU H 6.300 . 8.800 4.198 3.784 5.228 . 0 0 "[ . 1]" 1
125 1 11 GLU HA 1 12 ARG H 6.300 . 6.300 3.624 3.613 3.643 . 0 0 "[ . 1]" 1
126 1 8 LEU HG 1 11 GLU HA 7.900 . 7.900 6.933 6.079 7.905 0.005 10 0 "[ . 1]" 1
127 1 8 LEU HA 1 11 GLU QB 7.000 . 7.700 1.970 1.854 2.207 . 0 0 "[ . 1]" 1
128 1 11 GLU QB 1 12 ARG H 6.300 . 7.000 2.099 1.935 2.411 . 0 0 "[ . 1]" 1
129 1 8 LEU QD 1 11 GLU QB 7.000 . 10.200 2.393 1.881 3.631 . 0 0 "[ . 1]" 1
130 1 12 ARG H 1 13 GLN H 5.500 . 5.500 2.541 2.469 2.638 . 0 0 "[ . 1]" 1
131 1 9 ALA HA 1 12 ARG H 6.300 . 6.300 4.326 4.194 4.490 . 0 0 "[ . 1]" 1
132 1 11 GLU QG 1 12 ARG H 7.900 . 8.600 3.922 3.562 4.186 . 0 0 "[ . 1]" 1
133 1 12 ARG H 1 15 SER H 7.900 . 7.900 4.808 4.569 5.129 . 0 0 "[ . 1]" 1
134 1 12 ARG H 1 19 LEU QD 7.900 . 10.400 5.924 5.744 6.110 . 0 0 "[ . 1]" 1
135 1 12 ARG H 1 19 LEU HG 7.000 . 7.000 7.226 7.163 7.260 0.260 8 0 "[ . 1]" 1
136 1 9 ALA HA 1 12 ARG QB 7.900 . 8.600 4.378 4.201 4.764 . 0 0 "[ . 1]" 1
137 1 13 GLN H 1 13 GLN QG 4.200 . 4.900 4.081 3.676 4.485 . 0 0 "[ . 1]" 1
138 1 13 GLN H 1 14 THR H 5.500 . 5.500 3.262 2.928 3.619 . 0 0 "[ . 1]" 1
139 1 12 ARG HA 1 13 GLN H 3.200 . 3.200 3.457 3.450 3.465 0.265 9 0 "[ . 1]" 1
140 1 11 GLU QG 1 13 GLN H 7.900 . 8.600 5.794 5.549 5.974 . 0 0 "[ . 1]" 1
141 1 13 GLN H 1 18 ARG H 5.500 . 5.500 5.375 5.170 5.570 0.070 9 0 "[ . 1]" 1
142 1 13 GLN HA 1 14 THR H 4.200 . 4.200 2.972 2.137 3.547 . 0 0 "[ . 1]" 1
143 1 13 GLN QB 1 14 THR H 7.000 . 7.700 3.131 2.322 3.975 . 0 0 "[ . 1]" 1
144 1 14 THR H 1 14 THR MG 4.200 . 5.200 3.344 1.977 3.997 . 0 0 "[ . 1]" 1
145 1 13 GLN QG 1 14 THR H 4.200 . 4.900 3.934 2.957 4.598 . 0 0 "[ . 1]" 1
146 1 9 ALA MB 1 14 THR H 7.000 . 8.000 6.338 5.120 7.005 . 0 0 "[ . 1]" 1
147 1 10 ALA MB 1 14 THR H 7.900 . 8.900 6.532 5.597 7.097 . 0 0 "[ . 1]" 1
148 1 14 THR H 1 15 SER HA 7.900 . 7.900 4.844 4.508 5.192 . 0 0 "[ . 1]" 1
149 1 12 ARG H 1 14 THR H 7.900 . 7.900 5.359 4.766 6.121 . 0 0 "[ . 1]" 1
150 1 10 ALA H 1 14 THR H 7.900 . 7.900 7.445 6.586 7.945 0.045 3 0 "[ . 1]" 1
151 1 14 THR H 1 19 LEU QD 7.900 . 10.400 6.953 6.109 7.345 . 0 0 "[ . 1]" 1
152 1 13 GLN QB 1 14 THR MG 7.900 . 9.600 4.041 2.756 5.276 . 0 0 "[ . 1]" 1
153 1 15 SER H 1 16 VAL H 7.900 . 7.900 3.103 3.001 3.263 . 0 0 "[ . 1]" 1
154 1 15 SER H 1 18 ARG H 7.900 . 7.900 3.797 3.456 4.006 . 0 0 "[ . 1]" 1
155 1 14 THR H 1 15 SER H 7.900 . 7.900 2.307 1.963 2.571 . 0 0 "[ . 1]" 1
156 1 14 THR HB 1 15 SER H 7.000 . 7.000 4.083 3.605 4.503 . 0 0 "[ . 1]" 1
157 1 12 ARG QD 1 15 SER H 7.900 . 8.600 4.866 3.893 5.699 . 0 0 "[ . 1]" 1
158 1 9 ALA MB 1 15 SER H 7.900 . 8.900 6.052 5.731 6.264 . 0 0 "[ . 1]" 1
159 1 15 SER HA 1 16 VAL H . . 4.600 3.560 3.526 3.572 . 0 0 "[ . 1]" 1
160 1 15 SER QB 1 16 VAL H . . 5.700 1.780 1.666 1.914 . 0 0 "[ . 1]" 1
161 1 16 VAL H 1 16 VAL HB 4.200 . 4.200 2.683 2.598 2.853 . 0 0 "[ . 1]" 1
162 1 16 VAL H 1 16 VAL MG1 3.600 . 4.600 2.079 1.899 2.223 . 0 0 "[ . 1]" 1
163 1 16 VAL H 1 16 VAL MG2 3.600 . 4.600 3.759 3.740 3.778 . 0 0 "[ . 1]" 1
164 1 16 VAL H 1 17 GLU H 5.000 . 5.000 3.175 3.107 3.253 . 0 0 "[ . 1]" 1
165 1 16 VAL H 1 18 ARG H 7.900 . 7.900 4.653 4.480 4.854 . 0 0 "[ . 1]" 1
166 1 13 GLN HA 1 16 VAL H 7.900 . 7.900 6.030 5.645 6.384 . 0 0 "[ . 1]" 1
167 1 16 VAL H 1 38 ALA H 7.900 . 7.900 8.123 8.100 8.166 0.266 3 0 "[ . 1]" 1
168 1 16 VAL HA 1 17 GLU H 4.200 . 4.200 3.642 3.616 3.659 . 0 0 "[ . 1]" 1
169 1 16 VAL HA 1 19 LEU H 4.600 . 4.600 3.059 2.849 3.217 . 0 0 "[ . 1]" 1
170 1 16 VAL HA 1 18 ARG H 7.900 . 7.900 4.508 4.306 4.738 . 0 0 "[ . 1]" 1
171 1 15 SER HA 1 16 VAL HB 7.900 . 7.900 5.842 5.759 5.971 . 0 0 "[ . 1]" 1
172 1 16 VAL HB 1 17 GLU H 4.200 . 4.200 4.207 4.167 4.253 0.053 7 0 "[ . 1]" 1
173 1 16 VAL HB 1 41 LYS H 4.200 . 4.200 4.418 4.334 4.558 0.358 4 0 "[ . 1]" 1
174 1 16 VAL HB 1 40 GLU H 4.200 . 4.200 4.037 3.522 4.237 0.037 6 0 "[ . 1]" 1
175 1 16 VAL QG 1 36 VAL HB 7.900 . 10.400 4.097 3.622 5.229 . 0 0 "[ . 1]" 1
176 1 9 ALA HA 1 16 VAL QG 5.500 . 8.000 2.138 1.651 2.443 . 0 0 "[ . 1]" 1
177 1 17 GLU H 1 18 ARG H 3.600 . 3.600 2.893 2.809 2.966 . 0 0 "[ . 1]" 1
178 1 17 GLU H 1 19 LEU H 4.200 . 4.200 4.054 3.962 4.158 . 0 0 "[ . 1]" 1
179 1 15 SER HA 1 17 GLU H 7.900 . 7.900 5.088 5.045 5.171 . 0 0 "[ . 1]" 1
180 1 16 VAL MG1 1 17 GLU H 6.300 . 7.300 2.058 1.931 2.255 . 0 0 "[ . 1]" 1
181 1 16 VAL MG2 1 17 GLU H 6.300 . 7.300 3.292 3.019 3.446 . 0 0 "[ . 1]" 1
182 1 17 GLU HA 1 17 GLU HG3 3.200 . 3.200 2.711 2.355 3.204 0.004 3 0 "[ . 1]" 1
183 1 16 VAL MG1 1 17 GLU HA 5.500 . 6.500 3.918 3.827 4.168 . 0 0 "[ . 1]" 1
184 1 16 VAL MG2 1 17 GLU HA 5.500 . 6.500 3.429 3.149 3.637 . 0 0 "[ . 1]" 1
185 1 17 GLU HA 1 20 VAL H 3.600 . 3.600 3.582 3.259 3.710 0.110 3 0 "[ . 1]" 1
186 1 17 GLU HB3 1 18 ARG H 3.600 . 3.600 2.230 2.080 2.369 . 0 0 "[ . 1]" 1
187 1 16 VAL MG1 1 17 GLU HB3 7.900 . 8.900 4.378 4.212 4.576 . 0 0 "[ . 1]" 1
188 1 16 VAL MG1 1 17 GLU HB2 7.900 . 8.900 3.787 3.635 3.929 . 0 0 "[ . 1]" 1
189 1 18 ARG H 1 19 LEU H 4.200 . 4.200 2.670 2.562 2.763 . 0 0 "[ . 1]" 1
190 1 17 GLU HA 1 18 ARG H 6.300 . 6.300 3.531 3.522 3.560 . 0 0 "[ . 1]" 1
191 1 17 GLU QG 1 18 ARG H 7.900 . 8.600 3.504 3.174 3.953 . 0 0 "[ . 1]" 1
192 1 17 GLU HB2 1 18 ARG H 6.300 . 6.300 3.611 3.446 3.753 . 0 0 "[ . 1]" 1
193 1 15 SER HA 1 18 ARG H 7.900 . 7.900 4.321 4.165 4.512 . 0 0 "[ . 1]" 1
194 1 16 VAL MG1 1 18 ARG H 7.900 . 8.900 4.514 4.434 4.641 . 0 0 "[ . 1]" 1
195 1 16 VAL MG2 1 18 ARG H 7.900 . 8.900 4.977 4.785 5.173 . 0 0 "[ . 1]" 1
196 1 18 ARG HA 1 21 GLN H 7.900 . 7.900 3.727 3.524 4.001 . 0 0 "[ . 1]" 1
197 1 18 ARG QB 1 19 LEU H 4.200 . 4.200 2.481 2.410 2.579 . 0 0 "[ . 1]" 1
198 1 19 LEU H 1 20 VAL H 3.600 . 3.600 2.859 2.752 2.969 . 0 0 "[ . 1]" 1
199 1 19 LEU H 1 21 GLN H 7.900 . 7.900 4.471 4.416 4.519 . 0 0 "[ . 1]" 1
200 1 18 ARG HA 1 19 LEU H 3.200 . 3.200 3.454 3.427 3.475 0.275 10 0 "[ . 1]" 1
201 1 19 LEU H 1 23 PHE H 7.900 . 7.900 5.780 5.635 5.976 . 0 0 "[ . 1]" 1
202 1 19 LEU H 1 20 VAL HA 7.900 . 7.900 5.380 5.260 5.444 . 0 0 "[ . 1]" 1
203 1 18 ARG HD3 1 19 LEU H 7.900 . 8.600 5.328 4.564 5.961 . 0 0 "[ . 1]" 1
204 1 18 ARG HD2 1 19 LEU H 7.900 . 8.600 5.480 4.877 6.326 . 0 0 "[ . 1]" 1
205 1 19 LEU H 1 41 LYS HA 7.900 . 7.900 4.433 3.697 5.725 . 0 0 "[ . 1]" 1
206 1 19 LEU H 1 41 LYS H 7.000 . 7.000 5.455 4.760 6.051 . 0 0 "[ . 1]" 1
207 1 19 LEU H 1 40 GLU HA 7.900 . 7.900 7.911 7.447 8.049 0.149 10 0 "[ . 1]" 1
208 1 19 LEU HA 1 19 LEU HG 4.200 . 4.200 3.746 3.219 3.936 . 0 0 "[ . 1]" 1
209 1 19 LEU HA 1 41 LYS H 6.300 . 6.300 5.367 4.567 6.043 . 0 0 "[ . 1]" 1
210 1 19 LEU HA 1 22 GLN QB 6.300 . 7.000 3.353 2.950 3.617 . 0 0 "[ . 1]" 1
211 1 19 LEU HA 1 20 VAL H . . 4.200 3.536 3.494 3.596 . 0 0 "[ . 1]" 1
212 1 19 LEU HA 1 44 LEU QD 7.900 . 10.400 3.385 1.880 4.668 . 0 0 "[ . 1]" 1
213 1 19 LEU QB 1 20 VAL H 7.000 . 7.000 3.065 2.273 3.433 . 0 0 "[ . 1]" 1
214 1 16 VAL HA 1 19 LEU QB 5.500 . 6.200 2.308 1.948 2.951 . 0 0 "[ . 1]" 1
215 1 19 LEU HG 1 23 PHE QD 7.000 . 9.400 4.746 4.051 5.296 . 0 0 "[ . 1]" 1
216 1 19 LEU HG 1 23 PHE QE 7.000 . 9.400 5.480 4.941 5.935 . 0 0 "[ . 1]" 1
217 1 19 LEU QD 1 44 LEU QD 7.900 . 12.900 4.006 2.302 5.088 . 0 0 "[ . 1]" 1
218 1 19 LEU QD 1 23 PHE QD 6.300 . 11.200 2.611 1.860 3.509 . 0 0 "[ . 1]" 1
219 1 19 LEU QD 1 23 PHE QE 6.300 . 11.200 3.195 2.455 3.728 . 0 0 "[ . 1]" 1
220 1 19 LEU QD 1 42 GLN QG 7.900 . 11.100 5.976 5.043 6.772 . 0 0 "[ . 1]" 1
221 1 19 LEU QD 1 42 GLN QB 7.900 . 11.100 5.056 4.220 5.698 . 0 0 "[ . 1]" 1
222 1 20 VAL H 1 20 VAL HB 3.600 . 3.600 2.897 2.336 3.580 . 0 0 "[ . 1]" 1
223 1 20 VAL H 1 23 PHE H 7.900 . 7.900 4.894 4.863 4.946 . 0 0 "[ . 1]" 1
224 1 20 VAL H 1 22 GLN H 6.300 . 6.300 5.073 4.945 5.176 . 0 0 "[ . 1]" 1
225 1 20 VAL H 1 21 GLN H 4.200 . 4.200 2.953 2.886 3.002 . 0 0 "[ . 1]" 1
226 1 16 VAL HA 1 20 VAL H 4.200 . 4.200 3.818 3.641 4.040 . 0 0 "[ . 1]" 1
227 1 16 VAL QG 1 20 VAL H 4.600 . 7.100 3.354 3.157 3.529 . 0 0 "[ . 1]" 1
228 1 19 LEU HG 1 20 VAL H 7.900 . 7.900 2.667 2.068 3.950 . 0 0 "[ . 1]" 1
229 1 19 LEU QD 1 20 VAL H 7.900 . 10.400 2.785 2.272 3.845 . 0 0 "[ . 1]" 1
230 1 20 VAL H 1 23 PHE QD 7.900 . 10.300 4.542 3.934 4.863 . 0 0 "[ . 1]" 1
231 1 9 ALA HA 1 20 VAL H 7.900 . 7.900 5.244 4.906 5.459 . 0 0 "[ . 1]" 1
232 1 5 ILE MD 1 20 VAL H 7.900 . 8.900 4.486 3.044 5.649 . 0 0 "[ . 1]" 1
233 1 20 VAL H 1 41 LYS H 7.900 . 7.900 6.548 6.039 7.241 . 0 0 "[ . 1]" 1
234 1 20 VAL HA 1 23 PHE H . . 4.200 4.218 3.951 4.339 0.139 7 0 "[ . 1]" 1
235 1 20 VAL HA 1 23 PHE QB 7.900 . 7.900 2.823 2.583 3.153 . 0 0 "[ . 1]" 1
236 1 20 VAL HA 1 23 PHE QD 4.200 . 6.600 4.310 3.854 4.544 . 0 0 "[ . 1]" 1
237 1 20 VAL HA 1 21 GLN H . . 4.200 3.580 3.568 3.590 . 0 0 "[ . 1]" 1
238 1 5 ILE MD 1 20 VAL HA 7.900 . 8.900 4.855 3.742 6.009 . 0 0 "[ . 1]" 1
239 1 20 VAL HB 1 21 GLN H 4.200 . 4.200 3.063 2.376 3.991 . 0 0 "[ . 1]" 1
240 1 17 GLU HA 1 20 VAL HB 4.200 . 4.200 3.906 3.590 4.328 0.128 7 0 "[ . 1]" 1
241 1 17 GLU HA 1 20 VAL QG 7.900 . 10.400 2.002 1.670 2.257 . 0 0 "[ . 1]" 1
242 1 20 VAL QG 1 21 GLN H 4.200 . 6.700 2.557 1.672 3.201 . 0 0 "[ . 1]" 1
243 1 9 ALA HA 1 20 VAL QG 6.300 . 8.800 3.563 2.906 4.182 . 0 0 "[ . 1]" 1
244 1 21 GLN H 1 21 GLN QB 3.200 . 3.900 2.402 2.072 2.852 . 0 0 "[ . 1]" 1
245 1 21 GLN H 1 23 PHE H 7.900 . 7.900 4.237 4.146 4.337 . 0 0 "[ . 1]" 1
246 1 21 GLN H 1 22 GLN H 3.600 . 3.600 3.089 2.922 3.145 . 0 0 "[ . 1]" 1
247 1 18 ARG H 1 21 GLN H 7.000 . 7.000 5.223 5.159 5.333 . 0 0 "[ . 1]" 1
248 1 19 LEU HA 1 21 GLN H 7.900 . 7.900 4.484 4.359 4.669 . 0 0 "[ . 1]" 1
249 1 20 VAL MG1 1 21 GLN H 6.300 . 7.300 3.179 1.676 4.005 . 0 0 "[ . 1]" 1
250 1 20 VAL MG2 1 21 GLN H 6.300 . 7.300 3.251 1.707 3.747 . 0 0 "[ . 1]" 1
251 1 21 GLN H 1 23 PHE QB 7.900 . 8.600 4.691 4.475 4.934 . 0 0 "[ . 1]" 1
252 1 21 GLN H 1 23 PHE QD 7.900 . 10.300 5.334 4.882 5.778 . 0 0 "[ . 1]" 1
253 1 20 VAL QG 1 21 GLN QB 7.900 . 11.100 3.906 2.822 4.649 . 0 0 "[ . 1]" 1
254 1 21 GLN QB 1 22 GLN H 3.600 . 4.300 2.117 1.957 2.717 . 0 0 "[ . 1]" 1
255 1 22 GLN H 1 22 GLN QG 4.200 . 4.900 2.922 1.899 3.772 . 0 0 "[ . 1]" 1
256 1 22 GLN H 1 23 PHE H 5.000 . 5.000 2.879 2.789 2.976 . 0 0 "[ . 1]" 1
257 1 22 GLN H 1 23 PHE HB3 7.900 . 7.900 6.283 6.164 6.399 . 0 0 "[ . 1]" 1
258 1 22 GLN H 1 23 PHE HB2 7.900 . 7.900 4.812 4.674 4.953 . 0 0 "[ . 1]" 1
259 1 22 GLN H 1 24 ALA H 7.900 . 7.900 4.402 4.309 4.523 . 0 0 "[ . 1]" 1
260 1 20 VAL HA 1 22 GLN H 7.900 . 7.900 5.381 5.243 5.479 . 0 0 "[ . 1]" 1
261 1 22 GLN QB 1 23 PHE H 6.300 . 7.000 2.450 2.234 2.571 . 0 0 "[ . 1]" 1
262 1 22 GLN QB 1 44 LEU QD 5.500 . 8.700 3.256 1.788 4.603 . 0 0 "[ . 1]" 1
263 1 22 GLN QB 1 48 LEU QD 7.000 . 10.200 5.526 3.255 6.709 . 0 0 "[ . 1]" 1
264 1 22 GLN QG 1 44 LEU QD 7.000 . 10.200 2.916 1.736 4.698 . 0 0 "[ . 1]" 1
265 1 22 GLN QG 1 48 LEU QD 7.000 . 10.200 4.535 1.818 6.428 . 0 0 "[ . 1]" 1
266 1 22 GLN QE 1 48 LEU QD 7.000 . 10.500 3.980 2.898 5.084 . 0 0 "[ . 1]" 1
267 1 22 GLN QE 1 44 LEU QD 7.900 . 11.400 2.969 1.889 5.150 . 0 0 "[ . 1]" 1
268 1 23 PHE H 1 23 PHE QD 3.600 . 6.000 2.526 1.524 3.231 . 0 0 "[ . 1]" 1
269 1 23 PHE H 1 24 ALA H 3.600 . 3.600 2.918 2.861 2.981 . 0 0 "[ . 1]" 1
270 1 22 GLN HA 1 23 PHE H 3.600 . 3.600 3.525 3.479 3.556 . 0 0 "[ . 1]" 1
271 1 22 GLN QG 1 23 PHE H 7.900 . 8.600 4.139 3.675 4.404 . 0 0 "[ . 1]" 1
272 1 23 PHE H 1 44 LEU QD 7.000 . 9.500 5.134 3.379 6.493 . 0 0 "[ . 1]" 1
273 1 19 LEU HG 1 23 PHE H 6.300 . 6.300 6.226 6.062 6.514 0.214 4 0 "[ . 1]" 1
274 1 19 LEU QD 1 23 PHE H 7.900 . 10.400 4.137 3.812 4.882 . 0 0 "[ . 1]" 1
275 1 23 PHE HA 1 23 PHE QD 3.200 . 5.600 2.502 2.111 2.918 . 0 0 "[ . 1]" 1
276 1 23 PHE HA 1 26 ALA H 3.600 . 3.600 2.491 2.414 2.582 . 0 0 "[ . 1]" 1
277 1 23 PHE QB 1 24 ALA H 4.600 . 4.600 2.822 2.745 2.908 . 0 0 "[ . 1]" 1
278 1 23 PHE QE 1 44 LEU QD 5.500 . 10.400 4.182 1.952 5.736 . 0 0 "[ . 1]" 1
279 1 23 PHE HZ 1 44 LEU QD 7.000 . 9.500 5.677 3.978 7.052 . 0 0 "[ . 1]" 1
280 1 23 PHE HZ 1 47 HIS HE1 3.600 . 3.600 3.752 3.655 3.843 0.243 4 0 "[ . 1]" 1
281 1 24 ALA H 1 24 ALA MB 3.200 . 4.200 2.170 2.074 2.264 . 0 0 "[ . 1]" 1
282 1 24 ALA H 1 25 ASP H 3.600 . 3.600 2.720 2.679 2.769 . 0 0 "[ . 1]" 1
283 1 23 PHE QD 1 24 ALA H 7.900 . 10.300 4.484 4.148 4.673 . 0 0 "[ . 1]" 1
284 1 20 VAL HA 1 24 ALA H 7.900 . 7.900 3.955 3.768 4.159 . 0 0 "[ . 1]" 1
285 1 24 ALA H 1 26 ALA H 7.900 . 7.900 3.974 3.918 4.038 . 0 0 "[ . 1]" 1
286 1 24 ALA H 1 26 ALA MB 7.900 . 8.900 4.285 4.257 4.345 . 0 0 "[ . 1]" 1
287 1 21 GLN H 1 24 ALA H 7.900 . 7.900 4.705 4.628 4.771 . 0 0 "[ . 1]" 1
288 1 24 ALA HA 1 27 GLY H 4.200 . 4.200 4.208 4.077 4.274 0.074 2 0 "[ . 1]" 1
289 1 24 ALA HA 1 28 ILE H 4.200 . 4.200 3.288 2.865 4.229 0.029 5 0 "[ . 1]" 1
290 1 24 ALA MB 1 25 ASP H 3.600 . 4.600 2.403 2.327 2.543 . 0 0 "[ . 1]" 1
291 1 25 ASP H 1 27 GLY H 7.900 . 7.900 4.854 4.750 4.990 . 0 0 "[ . 1]" 1
292 1 25 ASP H 1 26 ALA H 4.200 . 4.200 2.640 2.612 2.679 . 0 0 "[ . 1]" 1
293 1 22 GLN HA 1 25 ASP H 6.300 . 6.300 3.629 3.513 3.744 . 0 0 "[ . 1]" 1
294 1 24 ALA HA 1 25 ASP H 6.300 . 6.300 3.529 3.522 3.539 . 0 0 "[ . 1]" 1
295 1 25 ASP H 1 26 ALA MB 7.900 . 8.900 4.172 4.113 4.227 . 0 0 "[ . 1]" 1
296 1 23 PHE HA 1 25 ASP H 7.900 . 7.900 4.014 3.986 4.067 . 0 0 "[ . 1]" 1
297 1 25 ASP H 1 26 ALA HA 7.900 . 7.900 5.250 5.220 5.297 . 0 0 "[ . 1]" 1
298 1 21 GLN QG 1 25 ASP H 7.900 . 8.600 6.030 5.005 6.724 . 0 0 "[ . 1]" 1
299 1 21 GLN QB 1 25 ASP H 7.900 . 8.600 5.479 5.339 5.786 . 0 0 "[ . 1]" 1
300 1 22 GLN HA 1 25 ASP QB 7.900 . 8.600 3.073 2.930 3.354 . 0 0 "[ . 1]" 1
301 1 25 ASP QB 1 26 ALA H 4.600 . 5.300 2.456 2.398 2.577 . 0 0 "[ . 1]" 1
302 1 26 ALA H 1 26 ALA MB 3.200 . 4.200 2.163 2.023 2.275 . 0 0 "[ . 1]" 1
303 1 26 ALA H 1 27 GLY H 4.200 . 4.200 3.235 3.170 3.370 . 0 0 "[ . 1]" 1
304 1 26 ALA H 1 28 ILE H 7.900 . 7.900 4.410 4.242 4.705 . 0 0 "[ . 1]" 1
305 1 22 GLN HA 1 26 ALA H 7.900 . 7.900 4.346 4.223 4.489 . 0 0 "[ . 1]" 1
306 1 25 ASP HA 1 26 ALA H 4.600 . 4.600 3.569 3.564 3.574 . 0 0 "[ . 1]" 1
307 1 24 ALA MB 1 26 ALA H 7.900 . 8.900 4.472 4.438 4.509 . 0 0 "[ . 1]" 1
308 1 26 ALA H 1 27 GLY HA3 7.900 . 7.900 5.657 5.621 5.705 . 0 0 "[ . 1]" 1
309 1 26 ALA H 1 27 GLY HA2 7.900 . 7.900 5.228 5.154 5.285 . 0 0 "[ . 1]" 1
310 1 23 PHE QD 1 26 ALA H 7.900 . 10.300 4.337 4.029 4.763 . 0 0 "[ . 1]" 1
311 1 26 ALA H 1 43 THR MG 7.900 . 8.900 6.258 5.707 6.986 . 0 0 "[ . 1]" 1
312 1 26 ALA HA 1 27 GLY H 4.600 . 4.600 3.521 3.501 3.547 . 0 0 "[ . 1]" 1
313 1 26 ALA MB 1 27 GLY QA 3.600 . 5.300 3.432 3.358 3.516 . 0 0 "[ . 1]" 1
314 1 23 PHE HA 1 26 ALA MB 6.300 . 7.300 1.472 1.287 1.672 . 0 0 "[ . 1]" 1
315 1 26 ALA MB 1 27 GLY H 4.600 . 5.600 1.953 1.840 2.053 . 0 0 "[ . 1]" 1
316 1 27 GLY H 1 28 ILE H 3.600 . 3.600 1.800 1.432 2.049 . 0 0 "[ . 1]" 1
317 1 25 ASP HB3 1 27 GLY H 7.900 . 7.900 5.664 5.464 6.388 . 0 0 "[ . 1]" 1
318 1 25 ASP HB2 1 27 GLY H 7.900 . 7.900 6.181 5.538 6.458 . 0 0 "[ . 1]" 1
319 1 27 GLY H 1 28 ILE MD 7.900 . 8.900 3.117 1.787 4.786 . 0 0 "[ . 1]" 1
320 1 23 PHE QD 1 27 GLY H 7.900 . 10.300 3.547 2.464 4.835 . 0 0 "[ . 1]" 1
321 1 24 ALA MB 1 27 GLY H 7.900 . 8.900 5.266 5.170 5.318 . 0 0 "[ . 1]" 1
322 1 27 GLY HA3 1 28 ILE H 6.300 . 6.300 3.455 3.299 3.519 . 0 0 "[ . 1]" 1
323 1 27 GLY HA2 1 28 ILE H 6.300 . 6.300 2.820 2.671 3.181 . 0 0 "[ . 1]" 1
324 1 28 ILE H 1 28 ILE HB 3.600 . 3.600 2.942 2.212 3.691 0.091 5 0 "[ . 1]" 1
325 1 26 ALA HA 1 28 ILE H 7.900 . 7.900 5.226 4.896 5.428 . 0 0 "[ . 1]" 1
326 1 23 PHE QD 1 28 ILE H 7.900 . 10.300 4.070 2.817 5.068 . 0 0 "[ . 1]" 1
327 1 23 PHE QE 1 28 ILE H 7.900 . 10.300 6.137 4.985 6.992 . 0 0 "[ . 1]" 1
328 1 27 GLY QA 1 28 ILE H 6.300 . 7.000 2.689 2.592 2.915 . 0 0 "[ . 1]" 1
329 1 28 ILE HA 1 29 ARG H 3.200 . 3.200 2.682 2.637 2.728 . 0 0 "[ . 1]" 1
330 1 28 ILE HB 1 28 ILE MD 3.200 . 4.200 2.664 2.160 3.219 . 0 0 "[ . 1]" 1
331 1 23 PHE QD 1 28 ILE HB 5.500 . 7.900 3.175 1.947 4.064 . 0 0 "[ . 1]" 1
332 1 23 PHE QE 1 28 ILE HB 6.300 . 8.700 5.190 3.923 5.814 . 0 0 "[ . 1]" 1
333 1 27 GLY QA 1 28 ILE HG13 7.900 . 8.600 4.780 3.917 5.544 . 0 0 "[ . 1]" 1
334 1 27 GLY QA 1 28 ILE HG12 7.900 . 8.600 4.519 3.585 6.001 . 0 0 "[ . 1]" 1
335 1 28 ILE QG 1 29 ARG H 4.600 . 5.300 3.911 3.184 4.196 . 0 0 "[ . 1]" 1
336 1 23 PHE QB 1 28 ILE MG 7.900 . 9.600 2.990 1.922 3.665 . 0 0 "[ . 1]" 1
337 1 23 PHE QD 1 28 ILE MG 5.500 . 8.900 3.468 2.552 4.150 . 0 0 "[ . 1]" 1
338 1 28 ILE MG 1 29 ARG H 4.200 . 5.200 1.958 1.642 3.628 . 0 0 "[ . 1]" 1
339 1 23 PHE QE 1 28 ILE MD 6.300 . 9.700 3.333 2.511 4.269 . 0 0 "[ . 1]" 1
340 1 23 PHE QD 1 28 ILE MD 5.500 . 8.900 2.442 1.852 3.201 . 0 0 "[ . 1]" 1
341 1 28 ILE MD 1 43 THR MG 7.900 . 9.900 5.453 3.160 7.182 . 0 0 "[ . 1]" 1
342 1 28 ILE MD 1 40 GLU HA 6.300 . 7.300 5.538 4.453 6.373 . 0 0 "[ . 1]" 1
343 1 29 ARG H 1 29 ARG QG 4.200 . 4.900 2.619 1.893 4.060 . 0 0 "[ . 1]" 1
344 1 29 ARG H 1 29 ARG QD 5.500 . 6.200 2.915 2.016 4.115 . 0 0 "[ . 1]" 1
345 1 28 ILE H 1 29 ARG H 5.500 . 5.500 4.406 4.360 4.496 . 0 0 "[ . 1]" 1
346 1 29 ARG H 1 30 LYS H 5.500 . 5.500 4.560 4.469 4.606 . 0 0 "[ . 1]" 1
347 1 24 ALA HA 1 29 ARG H 7.900 . 7.900 5.047 4.144 6.356 . 0 0 "[ . 1]" 1
348 1 23 PHE QD 1 29 ARG H 7.900 . 10.300 5.709 5.292 6.090 . 0 0 "[ . 1]" 1
349 1 29 ARG H 1 37 SER HA 5.500 . 5.500 5.600 5.551 5.683 0.183 10 0 "[ . 1]" 1
350 1 29 ARG HA 1 30 LYS H 3.200 . 3.200 2.251 2.093 2.434 . 0 0 "[ . 1]" 1
351 1 29 ARG HA 1 30 LYS HA 7.900 . 7.900 4.321 4.261 4.407 . 0 0 "[ . 1]" 1
352 1 28 ILE MG 1 29 ARG HA 7.000 . 8.000 4.214 3.687 5.581 . 0 0 "[ . 1]" 1
353 1 29 ARG HA 1 35 SER H 7.900 . 7.900 6.002 5.435 7.076 . 0 0 "[ . 1]" 1
354 1 29 ARG QB 1 37 SER H 7.000 . 7.700 3.796 3.239 4.222 . 0 0 "[ . 1]" 1
355 1 29 ARG QB 1 30 LYS H 3.600 . 4.300 2.752 2.193 3.279 . 0 0 "[ . 1]" 1
356 1 30 LYS H 1 30 LYS QD 4.600 . 5.300 3.494 2.053 4.448 . 0 0 "[ . 1]" 1
357 1 30 LYS H 1 31 SER H 7.900 . 7.900 4.501 4.245 4.580 . 0 0 "[ . 1]" 1
358 1 30 LYS H 1 36 VAL H 6.300 . 6.300 6.484 6.375 6.639 0.339 8 0 "[ . 1]" 1
359 1 29 ARG QD 1 30 LYS H 7.900 . 8.600 4.538 3.331 5.199 . 0 0 "[ . 1]" 1
360 1 23 PHE QD 1 30 LYS H 7.900 . 10.300 8.096 7.415 8.686 . 0 0 "[ . 1]" 1
361 1 24 ALA HA 1 30 LYS H 4.200 . 4.200 4.294 4.252 4.361 0.161 2 0 "[ . 1]" 1
362 1 20 VAL HA 1 30 LYS H 7.900 . 7.900 6.006 5.459 6.629 . 0 0 "[ . 1]" 1
363 1 30 LYS QB 1 31 SER H 6.300 . 7.000 2.830 2.233 3.295 . 0 0 "[ . 1]" 1
364 1 5 ILE MG 1 30 LYS QB 7.900 . 8.900 4.789 4.318 6.056 . 0 0 "[ . 1]" 1
365 1 5 ILE MD 1 30 LYS QB 7.900 . 9.600 5.785 5.354 6.673 . 0 0 "[ . 1]" 1
366 1 30 LYS HA 1 31 SER H 5.000 . 5.000 2.294 2.162 2.370 . 0 0 "[ . 1]" 1
367 1 31 SER H 1 32 ALA H 7.900 . 7.900 4.467 4.344 4.556 . 0 0 "[ . 1]" 1
368 1 30 LYS QG 1 31 SER H 7.900 . 7.900 3.046 1.923 4.391 . 0 0 "[ . 1]" 1
369 1 30 LYS QD 1 31 SER H 7.900 . 7.900 4.293 3.709 5.319 . 0 0 "[ . 1]" 1
370 1 31 SER H 1 34 ASP H 7.900 . 7.900 7.242 5.477 7.915 0.015 10 0 "[ . 1]" 1
371 1 31 SER H 1 34 ASP QB 7.000 . 7.000 5.426 4.859 5.856 . 0 0 "[ . 1]" 1
372 1 5 ILE MD 1 31 SER H 7.900 . 8.900 4.456 2.921 5.478 . 0 0 "[ . 1]" 1
373 1 5 ILE MG 1 31 SER H 7.900 . 8.900 4.291 2.470 4.893 . 0 0 "[ . 1]" 1
374 1 31 SER HB3 1 32 ALA H 4.200 . 4.200 3.115 2.172 3.780 . 0 0 "[ . 1]" 1
375 1 31 SER HB2 1 32 ALA H 4.200 . 4.200 2.935 2.104 3.911 . 0 0 "[ . 1]" 1
376 1 31 SER HB3 1 33 ASP H 7.900 . 7.900 5.304 3.626 6.015 . 0 0 "[ . 1]" 1
377 1 31 SER HB2 1 33 ASP H 7.900 . 7.900 4.896 3.957 5.984 . 0 0 "[ . 1]" 1
378 1 31 SER QB 1 36 VAL QG 7.900 . 11.100 3.942 2.066 4.920 . 0 0 "[ . 1]" 1
379 1 32 ALA H 1 33 ASP H 4.600 . 4.600 2.617 2.209 3.815 . 0 0 "[ . 1]" 1
380 1 31 SER HA 1 32 ALA H 5.000 . 5.000 2.463 2.325 2.515 . 0 0 "[ . 1]" 1
381 1 32 ALA H 1 34 ASP H 7.900 . 7.900 5.145 4.469 5.519 . 0 0 "[ . 1]" 1
382 1 5 ILE MD 1 32 ALA H 7.900 . 8.900 2.683 1.429 6.623 . 0 0 "[ . 1]" 1
383 1 20 VAL QG 1 32 ALA H 7.900 . 10.400 3.622 2.938 4.430 . 0 0 "[ . 1]" 1
384 1 32 ALA HA 1 33 ASP H 7.900 . 7.900 2.614 2.286 2.769 . 0 0 "[ . 1]" 1
385 1 5 ILE MD 1 32 ALA HA 7.900 . 8.900 3.835 2.738 5.691 . 0 0 "[ . 1]" 1
386 1 20 VAL HB 1 32 ALA HA 7.900 . 7.900 6.655 5.564 7.930 0.030 4 0 "[ . 1]" 1
387 1 32 ALA MB 1 33 ASP H 4.200 . 5.200 3.718 3.623 3.756 . 0 0 "[ . 1]" 1
388 1 31 SER H 1 33 ASP H 7.900 . 7.900 6.156 5.205 6.564 . 0 0 "[ . 1]" 1
389 1 33 ASP H 1 34 ASP H 4.200 . 4.200 3.434 2.640 3.720 . 0 0 "[ . 1]" 1
390 1 33 ASP H 1 35 SER H 7.900 . 7.900 6.250 5.817 7.060 . 0 0 "[ . 1]" 1
391 1 5 ILE MG 1 33 ASP H 7.900 . 8.900 2.860 1.779 5.508 . 0 0 "[ . 1]" 1
392 1 20 VAL QG 1 33 ASP H 7.900 . 10.400 4.359 4.045 4.820 . 0 0 "[ . 1]" 1
393 1 33 ASP QB 1 34 ASP H 7.900 . 8.600 3.893 3.765 4.017 . 0 0 "[ . 1]" 1
394 1 34 ASP H 1 34 ASP HB3 4.200 . 4.200 3.426 3.170 4.018 . 0 0 "[ . 1]" 1
395 1 34 ASP H 1 34 ASP HB2 4.200 . 4.200 3.493 3.310 3.707 . 0 0 "[ . 1]" 1
396 1 34 ASP H 1 35 SER H 7.900 . 7.900 3.901 3.732 4.214 . 0 0 "[ . 1]" 1
397 1 33 ASP HA 1 34 ASP H 5.500 . 5.500 2.206 2.111 2.447 . 0 0 "[ . 1]" 1
398 1 32 ALA MB 1 34 ASP H 7.000 . 8.000 5.630 5.331 5.919 . 0 0 "[ . 1]" 1
399 1 31 SER QB 1 34 ASP H 7.900 . 7.900 5.945 3.072 7.364 . 0 0 "[ . 1]" 1
400 1 5 ILE QG 1 34 ASP H 6.300 . 7.000 3.960 2.794 4.719 . 0 0 "[ . 1]" 1
401 1 5 ILE MG 1 34 ASP H 6.300 . 7.300 2.081 1.709 5.078 . 0 0 "[ . 1]" 1
402 1 5 ILE MD 1 34 ASP H 7.900 . 8.900 4.055 1.879 5.188 . 0 0 "[ . 1]" 1
403 1 34 ASP QB 1 35 SER H 4.200 . 4.200 1.891 1.711 1.967 . 0 0 "[ . 1]" 1
404 1 5 ILE QG 1 34 ASP QB 7.900 . 8.600 4.629 3.329 5.400 . 0 0 "[ . 1]" 1
405 1 35 SER H 1 35 SER QB 3.600 . 4.300 2.831 2.543 3.148 . 0 0 "[ . 1]" 1
406 1 34 ASP HA 1 35 SER H 5.000 . 5.000 3.378 3.105 3.491 . 0 0 "[ . 1]" 1
407 1 35 SER H 1 36 VAL QG 4.200 . 6.700 4.686 3.685 5.001 . 0 0 "[ . 1]" 1
408 1 31 SER H 1 35 SER H 7.900 . 7.900 6.355 4.999 7.936 0.036 10 0 "[ . 1]" 1
409 1 5 ILE QG 1 35 SER H 7.900 . 8.600 5.220 4.199 5.865 . 0 0 "[ . 1]" 1
410 1 5 ILE MG 1 35 SER H 7.900 . 8.900 3.035 2.559 5.831 . 0 0 "[ . 1]" 1
411 1 5 ILE MD 1 35 SER H 7.900 . 8.900 5.742 4.199 6.633 . 0 0 "[ . 1]" 1
412 1 4 THR MG 1 35 SER HA 4.200 . 5.200 3.827 2.788 4.796 . 0 0 "[ . 1]" 1
413 1 34 ASP HA 1 35 SER QB 6.300 . 7.000 4.878 4.177 5.168 . 0 0 "[ . 1]" 1
414 1 4 THR MG 1 35 SER QB 6.300 . 8.000 4.495 2.875 5.978 . 0 0 "[ . 1]" 1
415 1 36 VAL H 1 36 VAL HB 4.200 . 4.200 2.984 2.485 3.252 . 0 0 "[ . 1]" 1
416 1 36 VAL H 1 37 SER H 7.900 . 7.900 4.419 4.359 4.482 . 0 0 "[ . 1]" 1
417 1 35 SER HA 1 36 VAL H 4.200 . 4.200 2.120 2.017 2.181 . 0 0 "[ . 1]" 1
418 1 35 SER QB 1 36 VAL H 3.600 . 4.300 3.185 2.969 3.978 . 0 0 "[ . 1]" 1
419 1 4 THR MG 1 36 VAL H 7.900 . 8.900 4.671 3.998 5.232 . 0 0 "[ . 1]" 1
420 1 5 ILE MD 1 36 VAL H 7.900 . 8.900 5.438 4.385 6.091 . 0 0 "[ . 1]" 1
421 1 36 VAL HA 1 37 SER H 3.600 . 3.600 2.506 2.396 2.631 . 0 0 "[ . 1]" 1
422 1 4 THR HA 1 36 VAL HB 4.600 . 4.600 4.644 4.522 4.765 0.165 10 0 "[ . 1]" 1
423 1 35 SER QB 1 36 VAL HB 7.900 . 8.600 5.248 5.019 5.493 . 0 0 "[ . 1]" 1
424 1 36 VAL HB 1 37 SER H 7.900 . 7.900 3.692 3.515 3.782 . 0 0 "[ . 1]" 1
425 1 20 VAL H 1 36 VAL QG 5.000 . 7.500 3.234 2.788 3.517 . 0 0 "[ . 1]" 1
426 1 20 VAL HA 1 36 VAL QG 5.500 . 8.000 2.405 1.762 3.039 . 0 0 "[ . 1]" 1
427 1 20 VAL HB 1 36 VAL QG 6.300 . 8.800 2.872 1.680 3.691 . 0 0 "[ . 1]" 1
428 1 35 SER QB 1 36 VAL QG 7.900 . 11.100 4.472 4.138 5.006 . 0 0 "[ . 1]" 1
429 1 36 VAL QG 1 37 SER H 7.900 . 10.400 1.761 1.673 1.910 . 0 0 "[ . 1]" 1
430 1 23 PHE QE 1 36 VAL QG 7.900 . 12.800 5.964 5.327 6.587 . 0 0 "[ . 1]" 1
431 1 16 VAL HB 1 36 VAL QG 7.900 . 10.400 4.340 3.740 5.151 . 0 0 "[ . 1]" 1
432 1 16 VAL QG 1 36 VAL QG 7.900 . 12.900 2.228 1.667 2.994 . 0 0 "[ . 1]" 1
433 1 28 ILE H 1 37 SER H 7.900 . 7.900 7.357 6.584 7.920 0.020 1 0 "[ . 1]" 1
434 1 37 SER H 1 40 GLU H . . 7.000 5.690 5.279 6.051 . 0 0 "[ . 1]" 1
435 1 37 SER QB 1 38 ALA H 7.900 . 8.600 3.573 3.295 3.836 . 0 0 "[ . 1]" 1
436 1 37 SER H 1 38 ALA H 7.900 . 7.900 4.351 4.230 4.600 . 0 0 "[ . 1]" 1
437 1 38 ALA H 1 39 GLN H 7.900 . 7.900 4.562 4.412 4.596 . 0 0 "[ . 1]" 1
438 1 37 SER HA 1 38 ALA H 5.000 . 5.000 2.226 2.194 2.392 . 0 0 "[ . 1]" 1
439 1 38 ALA H 1 40 GLU H 7.900 . 7.900 4.474 3.872 4.718 . 0 0 "[ . 1]" 1
440 1 38 ALA H 1 40 GLU HA 7.900 . 7.900 6.291 5.371 6.604 . 0 0 "[ . 1]" 1
441 1 38 ALA H 1 39 GLN QB 7.900 . 8.600 4.759 4.607 5.001 . 0 0 "[ . 1]" 1
442 1 38 ALA H 1 39 GLN QG 7.900 . 8.600 6.072 4.317 6.728 . 0 0 "[ . 1]" 1
443 1 3 VAL HA 1 38 ALA H 6.300 . 6.300 5.819 5.146 6.320 0.020 1 0 "[ . 1]" 1
444 1 38 ALA HA 1 40 GLU H 7.900 . 7.900 3.050 2.969 3.144 . 0 0 "[ . 1]" 1
445 1 39 GLN H 1 39 GLN QB 3.600 . 4.300 3.159 2.932 3.481 . 0 0 "[ . 1]" 1
446 1 39 GLN H 1 39 GLN QG 4.200 . 4.900 3.446 2.779 4.157 . 0 0 "[ . 1]" 1
447 1 39 GLN H 1 40 GLU H 4.200 . 4.200 2.573 2.423 2.684 . 0 0 "[ . 1]" 1
448 1 38 ALA MB 1 39 GLN H 5.500 . 6.500 2.687 2.564 2.838 . 0 0 "[ . 1]" 1
449 1 38 ALA MB 1 39 GLN QB 7.900 . 9.600 3.272 2.956 3.879 . 0 0 "[ . 1]" 1
450 1 39 GLN QB 1 40 GLU H 6.300 . 7.000 3.541 3.424 3.679 . 0 0 "[ . 1]" 1
451 1 40 GLU H 1 43 THR H 7.900 . 7.900 5.871 5.668 5.962 . 0 0 "[ . 1]" 1
452 1 23 PHE QE 1 40 GLU H 7.900 . 10.300 5.078 4.766 5.415 . 0 0 "[ . 1]" 1
453 1 23 PHE HZ 1 40 GLU H 7.900 . 7.900 6.327 5.727 6.991 . 0 0 "[ . 1]" 1
454 1 40 GLU H 1 41 LYS HA 7.900 . 7.900 4.810 4.657 4.923 . 0 0 "[ . 1]" 1
455 1 40 GLU H 1 43 THR MG 7.900 . 8.900 7.066 6.018 7.627 . 0 0 "[ . 1]" 1
456 1 16 VAL QG 1 40 GLU H 7.900 . 10.400 3.995 3.661 4.246 . 0 0 "[ . 1]" 1
457 1 40 GLU HA 1 41 LYS H 4.200 . 4.200 3.401 3.319 3.451 . 0 0 "[ . 1]" 1
458 1 37 SER H 1 40 GLU HA 7.000 . 7.000 6.935 6.684 7.109 0.109 2 0 "[ . 1]" 1
459 1 40 GLU HA 1 43 THR HB 5.500 . 5.500 5.495 5.197 5.566 0.066 7 0 "[ . 1]" 1
460 1 40 GLU HA 1 43 THR MG 7.000 . 8.000 5.980 5.320 6.555 . 0 0 "[ . 1]" 1
461 1 23 PHE QE 1 40 GLU HA 7.000 . 9.400 3.674 3.032 4.101 . 0 0 "[ . 1]" 1
462 1 39 GLN H 1 40 GLU QB 6.300 . 7.000 4.311 4.165 4.401 . 0 0 "[ . 1]" 1
463 1 40 GLU H 1 41 LYS H 4.200 . 4.200 2.429 2.140 2.566 . 0 0 "[ . 1]" 1
464 1 41 LYS H 1 42 GLN H 4.200 . 4.200 3.257 3.008 3.775 . 0 0 "[ . 1]" 1
465 1 40 GLU QB 1 41 LYS H 5.500 . 6.200 3.161 3.029 3.364 . 0 0 "[ . 1]" 1
466 1 40 GLU QG 1 41 LYS H 7.900 . 8.600 4.720 4.603 4.850 . 0 0 "[ . 1]" 1
467 1 37 SER H 1 41 LYS H 7.900 . 7.900 7.388 6.704 7.984 0.084 7 0 "[ . 1]" 1
468 1 38 ALA HA 1 41 LYS H 7.900 . 7.900 4.814 4.495 5.175 . 0 0 "[ . 1]" 1
469 1 41 LYS H 1 42 GLN QB 7.900 . 8.600 4.962 4.694 5.255 . 0 0 "[ . 1]" 1
470 1 23 PHE QE 1 41 LYS H 7.900 . 10.300 4.452 3.557 5.081 . 0 0 "[ . 1]" 1
471 1 23 PHE HZ 1 41 LYS H 7.900 . 7.900 5.557 4.611 6.532 . 0 0 "[ . 1]" 1
472 1 41 LYS H 1 43 THR MG 7.900 . 8.900 6.234 4.841 7.271 . 0 0 "[ . 1]" 1
473 1 41 LYS HA 1 44 LEU QD 6.300 . 8.800 3.616 1.902 4.303 . 0 0 "[ . 1]" 1
474 1 36 VAL QG 1 41 LYS HA 7.900 . 10.400 6.734 6.057 7.709 . 0 0 "[ . 1]" 1
475 1 41 LYS HA 1 42 GLN H 6.300 . 6.300 3.535 3.485 3.573 . 0 0 "[ . 1]" 1
476 1 41 LYS HA 1 44 LEU H 6.300 . 6.300 3.652 2.917 4.243 . 0 0 "[ . 1]" 1
477 1 23 PHE QE 1 41 LYS HA 6.300 . 8.700 3.823 2.414 4.585 . 0 0 "[ . 1]" 1
478 1 23 PHE HZ 1 41 LYS HA 6.300 . 6.300 5.087 3.448 6.333 0.033 7 0 "[ . 1]" 1
479 1 41 LYS QB 1 42 GLN H 6.300 . 7.000 3.102 2.328 3.572 . 0 0 "[ . 1]" 1
480 1 42 GLN H 1 42 GLN QB 3.200 . 3.900 2.248 2.040 2.582 . 0 0 "[ . 1]" 1
481 1 42 GLN H 1 43 THR H 4.200 . 4.200 2.946 2.846 3.044 . 0 0 "[ . 1]" 1
482 1 39 GLN HA 1 42 GLN H 6.300 . 6.300 5.030 4.543 6.075 . 0 0 "[ . 1]" 1
483 1 42 GLN H 1 45 ILE HB 7.900 . 7.900 6.223 5.745 6.515 . 0 0 "[ . 1]" 1
484 1 42 GLN H 1 45 ILE MG 7.900 . 8.900 6.422 4.291 7.276 . 0 0 "[ . 1]" 1
485 1 42 GLN H 1 45 ILE MD 7.900 . 8.900 5.493 4.089 7.629 . 0 0 "[ . 1]" 1
486 1 19 LEU HA 1 42 GLN H 7.900 . 7.900 6.652 5.909 7.600 . 0 0 "[ . 1]" 1
487 1 19 LEU QD 1 42 GLN H 7.900 . 10.400 4.173 3.495 4.958 . 0 0 "[ . 1]" 1
488 1 42 GLN HA 1 45 ILE H 6.300 . 6.300 3.699 3.365 4.145 . 0 0 "[ . 1]" 1
489 1 42 GLN HA 1 46 ASP H 6.300 . 6.300 4.427 3.441 5.088 . 0 0 "[ . 1]" 1
490 1 42 GLN HA 1 45 ILE HB . . 4.200 3.815 3.450 4.142 . 0 0 "[ . 1]" 1
491 1 42 GLN HA 1 45 ILE QG 7.900 . 8.600 4.082 3.261 5.559 . 0 0 "[ . 1]" 1
492 1 42 GLN HA 1 45 ILE MG 6.300 . 7.300 4.272 1.953 5.158 . 0 0 "[ . 1]" 1
493 1 42 GLN HA 1 45 ILE MD 5.500 . 6.500 3.438 1.949 5.538 . 0 0 "[ . 1]" 1
494 1 42 GLN QE 1 45 ILE HB 7.900 . 8.900 6.492 4.793 7.692 . 0 0 "[ . 1]" 1
495 1 42 GLN QE 1 46 ASP H 7.900 . 8.900 7.028 5.600 8.112 . 0 0 "[ . 1]" 1
496 1 43 THR H 1 43 THR HB 3.600 . 3.600 2.628 2.052 3.273 . 0 0 "[ . 1]" 1
497 1 42 GLN HA 1 43 THR H 6.300 . 6.300 3.507 3.407 3.585 . 0 0 "[ . 1]" 1
498 1 42 GLN QB 1 43 THR H 5.000 . 5.700 2.767 2.334 3.210 . 0 0 "[ . 1]" 1
499 1 42 GLN QG 1 43 THR H 6.300 . 7.000 4.298 3.924 4.743 . 0 0 "[ . 1]" 1
500 1 43 THR H 1 44 LEU H 3.600 . 3.600 2.818 2.548 2.971 . 0 0 "[ . 1]" 1
501 1 40 GLU HA 1 43 THR H 6.300 . 6.300 4.192 3.623 4.890 . 0 0 "[ . 1]" 1
502 1 43 THR H 1 46 ASP QB 7.900 . 8.600 4.479 4.302 4.645 . 0 0 "[ . 1]" 1
503 1 43 THR H 1 46 ASP H 7.900 . 7.900 4.815 4.548 5.024 . 0 0 "[ . 1]" 1
504 1 43 THR H 1 44 LEU HA 7.900 . 7.900 5.363 5.136 5.502 . 0 0 "[ . 1]" 1
505 1 43 THR H 1 44 LEU QD 7.900 . 10.400 5.104 4.250 5.605 . 0 0 "[ . 1]" 1
506 1 43 THR H 1 45 ILE HB 7.900 . 7.900 5.809 5.309 6.539 . 0 0 "[ . 1]" 1
507 1 23 PHE QE 1 43 THR H 7.900 . 10.400 2.482 1.648 3.392 . 0 0 "[ . 1]" 1
508 1 23 PHE HZ 1 43 THR H 7.900 . 7.900 2.687 2.132 3.443 . 0 0 "[ . 1]" 1
509 1 26 ALA HA 1 43 THR H 7.900 . 8.900 9.110 9.061 9.202 0.302 3 0 "[ . 1]" 1
510 1 39 GLN HA 1 43 THR H 7.000 . 7.000 7.121 7.033 7.206 0.206 3 0 "[ . 1]" 1
511 1 39 GLN H 1 43 THR H 7.900 . 7.900 7.909 7.807 7.965 0.065 6 0 "[ . 1]" 1
512 1 43 THR HA 1 46 ASP QB 6.300 . 7.000 2.419 1.776 3.178 . 0 0 "[ . 1]" 1
513 1 43 THR HA 1 46 ASP H 4.600 . 4.600 3.420 2.776 4.119 . 0 0 "[ . 1]" 1
514 1 43 THR HA 1 44 LEU H 3.600 . 3.600 3.560 3.536 3.576 . 0 0 "[ . 1]" 1
515 1 43 THR HB 1 44 LEU H 3.600 . 3.600 3.168 2.985 3.373 . 0 0 "[ . 1]" 1
516 1 44 LEU H 1 44 LEU QB 3.600 . 4.300 2.341 2.071 2.617 . 0 0 "[ . 1]" 1
517 1 44 LEU H 1 45 ILE H 4.600 . 4.600 2.929 2.840 2.977 . 0 0 "[ . 1]" 1
518 1 44 LEU H 1 46 ASP H 7.900 . 7.900 4.285 3.925 4.759 . 0 0 "[ . 1]" 1
519 1 43 THR MG 1 44 LEU H 4.200 . 5.200 3.080 1.869 4.266 . 0 0 "[ . 1]" 1
520 1 23 PHE QD 1 44 LEU H 7.900 . 10.300 4.898 3.843 5.670 . 0 0 "[ . 1]" 1
521 1 23 PHE QE 1 44 LEU H 6.300 . 8.700 3.259 1.920 4.425 . 0 0 "[ . 1]" 1
522 1 23 PHE HZ 1 44 LEU H 7.900 . 7.900 3.634 1.504 5.824 . 0 0 "[ . 1]" 1
523 1 23 PHE HA 1 44 LEU H 7.900 . 7.900 6.914 5.488 7.876 . 0 0 "[ . 1]" 1
524 1 44 LEU H 1 48 LEU H 7.900 . 7.900 6.019 5.584 6.596 . 0 0 "[ . 1]" 1
525 1 42 GLN QB 1 44 LEU H 7.900 . 8.600 4.814 4.518 5.095 . 0 0 "[ . 1]" 1
526 1 42 GLN QG 1 44 LEU H 7.900 . 8.600 5.747 5.260 6.144 . 0 0 "[ . 1]" 1
527 1 44 LEU H 1 46 ASP QB 7.900 . 8.600 4.763 4.362 5.212 . 0 0 "[ . 1]" 1
528 1 44 LEU H 1 47 HIS QB 7.900 . 8.600 5.297 4.882 6.500 . 0 0 "[ . 1]" 1
529 1 44 LEU H 1 45 ILE QG 7.900 . 8.600 5.082 4.356 6.659 . 0 0 "[ . 1]" 1
530 1 44 LEU H 1 45 ILE MG 7.900 . 8.900 5.611 4.194 6.185 . 0 0 "[ . 1]" 1
531 1 44 LEU H 1 45 ILE MD 7.900 . 8.900 5.339 3.579 6.443 . 0 0 "[ . 1]" 1
532 1 44 LEU H 1 48 LEU QD 7.900 . 10.400 6.229 4.560 7.417 . 0 0 "[ . 1]" 1
533 1 44 LEU HA 1 44 LEU HG 4.200 . 4.200 3.135 2.317 3.715 . 0 0 "[ . 1]" 1
534 1 44 LEU HA 1 44 LEU QD 3.600 . 6.100 2.265 1.921 2.701 . 0 0 "[ . 1]" 1
535 1 43 THR MG 1 44 LEU HA 7.900 . 8.900 3.830 2.733 5.034 . 0 0 "[ . 1]" 1
536 1 44 LEU HA 1 47 HIS QB 6.300 . 6.300 3.531 2.888 4.800 . 0 0 "[ . 1]" 1
537 1 44 LEU HA 1 47 HIS H 7.000 . 7.000 4.034 3.130 4.870 . 0 0 "[ . 1]" 1
538 1 44 LEU HA 1 45 ILE H 7.900 . 7.900 3.561 3.527 3.575 . 0 0 "[ . 1]" 1
539 1 44 LEU HA 1 48 LEU QD 7.900 . 10.400 4.541 2.585 6.085 . 0 0 "[ . 1]" 1
540 1 41 LYS HA 1 44 LEU QB 7.000 . 7.700 3.761 2.021 5.577 . 0 0 "[ . 1]" 1
541 1 23 PHE QE 1 44 LEU QB 7.000 . 10.100 4.110 1.765 6.355 . 0 0 "[ . 1]" 1
542 1 44 LEU QB 1 45 ILE H 4.600 . 5.300 2.388 2.251 2.965 . 0 0 "[ . 1]" 1
543 1 44 LEU HG 1 45 ILE H 7.000 . 7.000 4.257 2.133 4.944 . 0 0 "[ . 1]" 1
544 1 44 LEU HG 1 48 LEU H 7.900 . 7.900 6.459 5.442 6.912 . 0 0 "[ . 1]" 1
545 1 16 VAL HA 1 44 LEU HG 7.000 . 7.000 6.819 6.107 7.028 0.028 10 0 "[ . 1]" 1
546 1 44 LEU QD 1 47 HIS QB 7.000 . 10.200 3.944 2.439 5.428 . 0 0 "[ . 1]" 1
547 1 44 LEU QD 1 45 ILE QG 5.500 . 8.700 3.855 2.898 4.820 . 0 0 "[ . 1]" 1
548 1 44 LEU QD 1 48 LEU H 6.300 . 9.500 4.365 3.304 5.651 . 0 0 "[ . 1]" 1
549 1 44 LEU QD 1 48 LEU QD 4.200 . 9.200 3.273 2.045 4.020 . 0 0 "[ . 1]" 1
550 1 45 ILE H 1 45 ILE HB 3.200 . 3.200 2.539 2.172 2.672 . 0 0 "[ . 1]" 1
551 1 45 ILE H 1 46 ASP H 3.600 . 3.600 2.717 2.603 2.842 . 0 0 "[ . 1]" 1
552 1 45 ILE H 1 46 ASP QB 7.900 . 8.600 4.367 4.267 4.562 . 0 0 "[ . 1]" 1
553 1 44 LEU QD 1 45 ILE H 4.600 . 7.100 3.545 2.917 3.943 . 0 0 "[ . 1]" 1
554 1 45 ILE H 1 48 LEU H 7.900 . 7.900 4.945 4.760 5.116 . 0 0 "[ . 1]" 1
555 1 23 PHE QE 1 45 ILE H 7.900 . 10.300 5.178 4.188 6.096 . 0 0 "[ . 1]" 1
556 1 23 PHE HZ 1 45 ILE H 7.900 . 7.900 5.414 4.351 6.404 . 0 0 "[ . 1]" 1
557 1 42 GLN QB 1 45 ILE H 5.500 . 6.200 5.009 4.425 5.316 . 0 0 "[ . 1]" 1
558 1 43 THR HA 1 45 ILE H 7.900 . 7.900 4.482 4.199 4.982 . 0 0 "[ . 1]" 1
559 1 43 THR HB 1 45 ILE H 7.900 . 7.900 5.531 5.261 5.863 . 0 0 "[ . 1]" 1
560 1 43 THR MG 1 45 ILE H 7.900 . 8.900 4.920 4.337 5.486 . 0 0 "[ . 1]" 1
561 1 45 ILE H 1 48 LEU QD 7.900 . 10.400 4.995 3.997 5.715 . 0 0 "[ . 1]" 1
562 1 45 ILE HA 1 45 ILE MD 4.200 . 5.200 3.423 2.050 3.921 . 0 0 "[ . 1]" 1
563 1 44 LEU QD 1 45 ILE HA 6.300 . 8.800 4.082 2.779 5.112 . 0 0 "[ . 1]" 1
564 1 45 ILE HA 1 46 ASP H 4.200 . 4.200 3.540 3.508 3.577 . 0 0 "[ . 1]" 1
565 1 45 ILE HA 1 47 HIS H 7.900 . 7.900 4.974 4.460 5.351 . 0 0 "[ . 1]" 1
566 1 45 ILE HA 1 48 LEU H 4.200 . 4.200 3.929 3.580 4.208 0.008 10 0 "[ . 1]" 1
567 1 45 ILE HA 1 48 LEU QD 4.200 . 6.700 3.334 2.797 4.052 . 0 0 "[ . 1]" 1
568 1 45 ILE HB 1 46 ASP H 3.600 . 3.600 2.692 2.137 3.673 0.073 7 0 "[ . 1]" 1
569 1 45 ILE MG 1 46 ASP H 6.300 . 7.300 2.926 1.828 3.482 . 0 0 "[ . 1]" 1
570 1 42 GLN QB 1 45 ILE MG 7.900 . 9.600 5.014 2.998 6.225 . 0 0 "[ . 1]" 1
571 1 45 ILE MG 1 49 ASN QB 7.900 . 8.000 3.525 2.631 4.468 . 0 0 "[ . 1]" 1
572 1 42 GLN QB 1 45 ILE MD 7.900 . 9.600 4.803 3.158 6.550 . 0 0 "[ . 1]" 1
573 1 42 GLN QG 1 45 ILE MD 7.900 . 9.600 4.186 2.485 5.766 . 0 0 "[ . 1]" 1
574 1 45 ILE MD 1 46 ASP H 7.900 . 8.900 4.266 3.343 4.831 . 0 0 "[ . 1]" 1
575 1 46 ASP H 1 47 HIS H 3.600 . 3.600 3.063 2.923 3.280 . 0 0 "[ . 1]" 1
576 1 46 ASP H 1 48 LEU H 7.900 . 7.900 4.388 4.295 4.492 . 0 0 "[ . 1]" 1
577 1 46 ASP H 1 48 LEU HA 7.000 . 7.000 7.020 6.933 7.065 0.065 9 0 "[ . 1]" 1
578 1 46 ASP H 1 47 HIS HA 7.900 . 7.900 5.553 5.471 5.648 . 0 0 "[ . 1]" 1
579 1 46 ASP H 1 47 HIS QB 7.900 . 8.600 4.935 4.785 5.684 . 0 0 "[ . 1]" 1
580 1 45 ILE QG 1 46 ASP H 7.900 . 8.600 3.890 3.737 4.209 . 0 0 "[ . 1]" 1
581 1 43 THR MG 1 46 ASP H 7.900 . 8.900 4.704 4.089 5.355 . 0 0 "[ . 1]" 1
582 1 44 LEU QB 1 46 ASP H 7.900 . 8.600 4.659 4.436 4.931 . 0 0 "[ . 1]" 1
583 1 44 LEU QD 1 46 ASP H 6.300 . 8.800 5.112 4.347 5.833 . 0 0 "[ . 1]" 1
584 1 44 LEU HA 1 46 ASP H 7.900 . 7.900 4.685 4.230 5.305 . 0 0 "[ . 1]" 1
585 1 42 GLN QB 1 46 ASP H 7.900 . 8.600 4.600 3.527 5.607 . 0 0 "[ . 1]" 1
586 1 42 GLN QG 1 46 ASP H 7.900 . 8.600 5.042 2.669 6.825 . 0 0 "[ . 1]" 1
587 1 23 PHE HZ 1 46 ASP H 7.900 . 7.900 5.036 4.959 5.110 . 0 0 "[ . 1]" 1
588 1 46 ASP HA 1 47 HIS H 5.500 . 5.500 3.562 3.554 3.588 . 0 0 "[ . 1]" 1
589 1 45 ILE MG 1 46 ASP HA 5.500 . 6.500 3.380 2.805 3.721 . 0 0 "[ . 1]" 1
590 1 23 PHE HZ 1 46 ASP HA 7.000 . 7.000 6.844 6.333 7.328 0.328 10 0 "[ . 1]" 1
591 1 46 ASP QB 1 47 HIS H 6.300 . 7.000 2.198 1.930 2.448 . 0 0 "[ . 1]" 1
592 1 47 HIS H 1 47 HIS HB3 3.600 . 3.600 3.520 2.829 3.607 0.007 5 0 "[ . 1]" 1
593 1 47 HIS H 1 48 LEU H 3.600 . 3.600 2.897 2.787 2.956 . 0 0 "[ . 1]" 1
594 1 47 HIS H 1 48 LEU HA . . 6.300 5.443 5.343 5.493 . 0 0 "[ . 1]" 1
595 1 43 THR MG 1 47 HIS H 7.900 . 8.900 4.306 3.832 4.776 . 0 0 "[ . 1]" 1
596 1 45 ILE MG 1 47 HIS H 7.900 . 8.900 5.057 4.357 5.544 . 0 0 "[ . 1]" 1
597 1 47 HIS H 1 48 LEU QD 7.900 . 10.400 5.284 4.146 5.738 . 0 0 "[ . 1]" 1
598 1 26 ALA HA 1 47 HIS H 7.900 . 7.900 6.560 5.643 6.946 . 0 0 "[ . 1]" 1
599 1 26 ALA MB 1 47 HIS H 7.900 . 8.900 4.949 4.316 5.394 . 0 0 "[ . 1]" 1
600 1 23 PHE HZ 1 47 HIS H 7.900 . 7.900 5.333 5.184 5.627 . 0 0 "[ . 1]" 1
601 1 47 HIS QB 1 48 LEU H 6.300 . 7.000 2.478 2.358 3.277 . 0 0 "[ . 1]" 1
602 1 26 ALA MB 1 47 HIS QB 6.300 . 8.000 4.748 3.316 5.127 . 0 0 "[ . 1]" 1
603 1 24 ALA HA 1 47 HIS HD2 7.900 . 7.900 7.964 7.924 8.013 0.113 10 0 "[ . 1]" 1
604 1 25 ASP QB 1 47 HIS HD2 7.900 . 8.600 2.786 2.557 3.148 . 0 0 "[ . 1]" 1
605 1 26 ALA MB 1 47 HIS HD2 4.200 . 5.200 3.891 3.719 4.064 . 0 0 "[ . 1]" 1
606 1 23 PHE HA 1 47 HIS HD2 7.900 . 7.900 4.684 4.531 4.814 . 0 0 "[ . 1]" 1
607 1 21 GLN HA 1 47 HIS HD2 7.900 . 7.900 7.958 7.935 7.989 0.089 5 0 "[ . 1]" 1
608 1 26 ALA HA 1 47 HIS HE1 4.200 . 4.200 4.325 4.276 4.375 0.175 7 0 "[ . 1]" 1
609 1 26 ALA MB 1 47 HIS HE1 4.600 . 5.600 2.058 1.956 2.140 . 0 0 "[ . 1]" 1
610 1 25 ASP QB 1 47 HIS HE1 7.900 . 8.600 5.219 5.061 5.346 . 0 0 "[ . 1]" 1
611 1 21 GLN HA 1 47 HIS HE1 7.900 . 7.900 8.108 8.081 8.148 0.248 10 0 "[ . 1]" 1
612 1 24 ALA HA 1 47 HIS HE1 7.900 . 7.900 7.126 6.975 7.337 . 0 0 "[ . 1]" 1
613 1 48 LEU H 1 48 LEU QD 4.200 . 6.700 3.255 1.965 3.718 . 0 0 "[ . 1]" 1
614 1 47 HIS HA 1 48 LEU H 7.000 . 7.000 3.558 3.547 3.570 . 0 0 "[ . 1]" 1
615 1 48 LEU H 1 49 ASN HA 7.900 . 7.900 5.569 5.515 5.634 . 0 0 "[ . 1]" 1
616 1 48 LEU H 1 49 ASN QB 7.900 . 8.600 4.866 4.764 5.156 . 0 0 "[ . 1]" 1
617 1 46 ASP HA 1 48 LEU H 7.900 . 7.900 4.672 4.458 5.036 . 0 0 "[ . 1]" 1
618 1 26 ALA MB 1 48 LEU H 7.900 . 8.900 6.965 5.197 7.453 . 0 0 "[ . 1]" 1
619 1 23 PHE HZ 1 48 LEU H 7.900 . 7.900 7.721 7.061 7.957 0.057 3 0 "[ . 1]" 1
620 1 22 GLN QG 1 48 LEU H 7.900 . 8.600 4.728 4.128 6.150 . 0 0 "[ . 1]" 1
621 1 47 HIS QB 1 48 LEU HA 7.900 . 8.600 3.827 3.767 4.112 . 0 0 "[ . 1]" 1
622 1 44 LEU QD 1 48 LEU HA 7.900 . 10.400 5.497 4.417 6.669 . 0 0 "[ . 1]" 1
623 1 47 HIS H 1 48 LEU QB 6.300 . 6.300 4.563 4.453 4.671 . 0 0 "[ . 1]" 1
624 1 47 HIS QB 1 48 LEU QB 6.300 . 7.700 3.983 3.789 4.647 . 0 0 "[ . 1]" 1
625 1 48 LEU H 1 48 LEU HG 5.500 . 5.500 4.205 2.727 4.531 . 0 0 "[ . 1]" 1
626 1 47 HIS QB 1 48 LEU HG 6.300 . 7.000 5.556 3.826 6.472 . 0 0 "[ . 1]" 1
627 1 44 LEU QD 1 48 LEU HG 7.000 . 9.500 5.412 4.184 6.470 . 0 0 "[ . 1]" 1
628 1 47 HIS QB 1 48 LEU QD 6.300 . 8.800 4.148 2.716 5.484 . 0 0 "[ . 1]" 1
629 1 49 ASN H 1 49 ASN QB 3.200 . 3.900 2.206 2.080 2.596 . 0 0 "[ . 1]" 1
630 1 48 LEU H 1 49 ASN H 5.000 . 5.000 3.124 3.069 3.202 . 0 0 "[ . 1]" 1
631 1 46 ASP HA 1 49 ASN H 6.300 . 6.300 4.182 3.763 4.833 . 0 0 "[ . 1]" 1
632 1 47 HIS HA 1 49 ASN H 6.300 . 6.300 5.228 5.109 5.320 . 0 0 "[ . 1]" 1
633 1 48 LEU QB 1 49 ASN H 4.200 . 4.900 2.047 1.963 2.189 . 0 0 "[ . 1]" 1
634 1 47 HIS QB 1 49 ASN H 7.900 . 8.600 5.143 5.011 5.641 . 0 0 "[ . 1]" 1
635 1 46 ASP H 1 49 ASN H 7.900 . 7.900 5.084 4.966 5.243 . 0 0 "[ . 1]" 1
636 1 46 ASP QB 1 49 ASN H 7.900 . 8.600 5.491 5.351 5.698 . 0 0 "[ . 1]" 1
637 1 48 LEU QD 1 49 ASN H 7.900 . 10.400 3.153 2.072 3.745 . 0 0 "[ . 1]" 1
638 1 46 ASP HA 1 49 ASN QB 5.500 . 6.200 3.624 3.127 4.265 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 60
_Distance_constraint_stats_list.Viol_count 305
_Distance_constraint_stats_list.Viol_total 212.550
_Distance_constraint_stats_list.Viol_max 0.362
_Distance_constraint_stats_list.Viol_rms 0.0575
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0354
_Distance_constraint_stats_list.Viol_average_violations_only 0.0697
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 THR 0.052 0.023 8 0 "[ . 1]"
1 3 VAL 0.268 0.076 10 0 "[ . 1]"
1 5 ILE 6.964 0.362 6 0 "[ . 1]"
1 8 LEU 0.237 0.042 4 0 "[ . 1]"
1 12 ARG 0.237 0.042 4 0 "[ . 1]"
1 16 VAL 3.374 0.124 5 0 "[ . 1]"
1 17 GLU 2.426 0.147 8 0 "[ . 1]"
1 18 ARG 0.839 0.073 3 0 "[ . 1]"
1 19 LEU 2.753 0.198 9 0 "[ . 1]"
1 20 VAL 4.629 0.130 4 0 "[ . 1]"
1 21 GLN 4.553 0.147 8 0 "[ . 1]"
1 22 GLN 0.839 0.073 3 0 "[ . 1]"
1 23 PHE 2.753 0.198 9 0 "[ . 1]"
1 24 ALA 1.255 0.130 4 0 "[ . 1]"
1 25 ASP 2.127 0.143 10 0 "[ . 1]"
1 34 ASP 6.964 0.362 6 0 "[ . 1]"
1 36 VAL 0.268 0.076 10 0 "[ . 1]"
1 38 ALA 0.052 0.023 8 0 "[ . 1]"
1 43 THR 0.756 0.092 3 0 "[ . 1]"
1 44 LEU 0.097 0.024 10 0 "[ . 1]"
1 45 ILE 0.108 0.052 10 0 "[ . 1]"
1 47 HIS 0.756 0.092 3 0 "[ . 1]"
1 48 LEU 0.097 0.024 10 0 "[ . 1]"
1 49 ASN 0.108 0.052 10 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 THR O 1 38 ALA H 2.150 . 2.400 2.359 2.202 2.423 0.023 8 0 "[ . 1]" 2
2 1 1 THR C 1 38 ALA N 4.350 4.100 4.600 4.282 4.197 4.358 . 0 0 "[ . 1]" 2
3 1 1 THR O 1 38 ALA N 3.140 2.890 3.390 3.152 3.072 3.221 . 0 0 "[ . 1]" 2
4 1 1 THR C 1 38 ALA H 3.380 3.130 3.630 3.433 3.295 3.534 . 0 0 "[ . 1]" 2
5 1 3 VAL O 1 36 VAL H 2.150 . 2.400 2.216 2.041 2.476 0.076 10 0 "[ . 1]" 2
6 1 3 VAL C 1 36 VAL N 4.350 4.100 4.600 4.195 4.080 4.492 0.020 6 0 "[ . 1]" 2
7 1 3 VAL O 1 36 VAL N 3.140 2.890 3.390 3.054 2.924 3.307 . 0 0 "[ . 1]" 2
8 1 3 VAL C 1 36 VAL H 3.380 3.130 3.630 3.327 3.203 3.564 . 0 0 "[ . 1]" 2
9 1 3 VAL H 1 36 VAL O 2.150 . 2.400 2.368 2.062 2.431 0.031 2 0 "[ . 1]" 2
10 1 3 VAL N 1 36 VAL C 4.350 4.100 4.600 4.311 4.077 4.474 0.023 10 0 "[ . 1]" 2
11 1 3 VAL N 1 36 VAL O 3.140 2.890 3.390 3.200 2.893 3.340 . 0 0 "[ . 1]" 2
12 1 3 VAL H 1 36 VAL C 3.380 3.130 3.630 3.419 3.182 3.537 . 0 0 "[ . 1]" 2
13 1 5 ILE O 1 34 ASP H 2.150 . 2.400 2.524 2.484 2.591 0.191 8 0 "[ . 1]" 2
14 1 5 ILE C 1 34 ASP N 4.350 4.100 4.600 4.165 4.099 4.325 0.001 5 0 "[ . 1]" 2
15 1 5 ILE O 1 34 ASP N 3.140 2.890 3.390 3.412 3.256 3.450 0.060 6 0 "[ . 1]" 2
16 1 5 ILE C 1 34 ASP H 3.380 3.130 3.630 3.248 3.178 3.392 . 0 0 "[ . 1]" 2
17 1 5 ILE H 1 34 ASP O 2.150 . 2.400 2.566 2.463 2.635 0.235 9 0 "[ . 1]" 2
18 1 5 ILE N 1 34 ASP C 4.350 4.100 4.600 3.802 3.738 3.942 0.362 6 0 "[ . 1]" 2
19 1 5 ILE N 1 34 ASP O 3.140 2.890 3.390 3.179 3.007 3.257 . 0 0 "[ . 1]" 2
20 1 5 ILE H 1 34 ASP C 3.380 3.130 3.630 3.062 3.013 3.191 0.117 6 0 "[ . 1]" 2
21 1 8 LEU O 1 12 ARG H 2.150 . 2.400 2.389 2.248 2.439 0.039 4 0 "[ . 1]" 2
22 1 8 LEU C 1 12 ARG N 4.350 4.100 4.600 4.496 4.360 4.548 . 0 0 "[ . 1]" 2
23 1 8 LEU O 1 12 ARG N 3.140 2.890 3.390 3.274 3.136 3.326 . 0 0 "[ . 1]" 2
24 1 8 LEU C 1 12 ARG H 3.380 3.130 3.630 3.616 3.472 3.672 0.042 4 0 "[ . 1]" 2
25 1 16 VAL O 1 20 VAL H 2.150 . 2.400 1.851 1.819 1.883 0.081 3 0 "[ . 1]" 2
26 1 16 VAL C 1 20 VAL N 4.350 4.100 4.600 3.993 3.980 4.022 0.120 3 0 "[ . 1]" 2
27 1 16 VAL O 1 20 VAL N 3.140 2.890 3.390 2.784 2.766 2.807 0.124 5 0 "[ . 1]" 2
28 1 16 VAL C 1 20 VAL H 3.380 3.130 3.630 3.055 3.034 3.086 0.096 3 0 "[ . 1]" 2
29 1 17 GLU O 1 21 GLN H 2.150 . 2.400 2.512 2.481 2.547 0.147 8 0 "[ . 1]" 2
30 1 17 GLU C 1 21 GLN N 4.350 4.100 4.600 4.626 4.600 4.669 0.069 5 0 "[ . 1]" 2
31 1 17 GLU O 1 21 GLN N 3.140 2.890 3.390 3.456 3.415 3.487 0.097 5 0 "[ . 1]" 2
32 1 17 GLU C 1 21 GLN H 3.380 3.130 3.630 3.668 3.632 3.710 0.080 5 0 "[ . 1]" 2
33 1 18 ARG O 1 22 GLN H 2.150 . 2.400 2.443 2.420 2.473 0.073 3 0 "[ . 1]" 2
34 1 18 ARG C 1 22 GLN N 4.350 4.100 4.600 4.545 4.492 4.600 . 3 0 "[ . 1]" 2
35 1 18 ARG O 1 22 GLN N 3.140 2.890 3.390 3.337 3.274 3.398 0.008 3 0 "[ . 1]" 2
36 1 18 ARG C 1 22 GLN H 3.380 3.130 3.630 3.669 3.640 3.699 0.069 3 0 "[ . 1]" 2
37 1 19 LEU O 1 23 PHE H 2.150 . 2.400 1.936 1.873 2.001 0.027 7 0 "[ . 1]" 2
38 1 19 LEU C 1 23 PHE N 4.350 4.100 4.600 3.982 3.902 4.058 0.198 9 0 "[ . 1]" 2
39 1 19 LEU O 1 23 PHE N 3.140 2.890 3.390 2.800 2.729 2.875 0.161 9 0 "[ . 1]" 2
40 1 19 LEU C 1 23 PHE H 3.380 3.130 3.630 3.067 2.997 3.121 0.133 9 0 "[ . 1]" 2
41 1 20 VAL O 1 24 ALA H 2.150 . 2.400 2.075 1.901 2.259 . 0 0 "[ . 1]" 2
42 1 20 VAL C 1 24 ALA N 4.350 4.100 4.600 4.030 3.970 4.155 0.130 4 0 "[ . 1]" 2
43 1 20 VAL O 1 24 ALA N 3.140 2.890 3.390 2.954 2.829 3.154 0.061 3 0 "[ . 1]" 2
44 1 20 VAL C 1 24 ALA H 3.380 3.130 3.630 3.099 3.035 3.200 0.095 4 0 "[ . 1]" 2
45 1 21 GLN O 1 25 ASP H 2.150 . 2.400 2.516 2.485 2.543 0.143 10 0 "[ . 1]" 2
46 1 21 GLN C 1 25 ASP N 4.350 4.100 4.600 4.613 4.603 4.623 0.023 5 0 "[ . 1]" 2
47 1 21 GLN O 1 25 ASP N 3.140 2.890 3.390 3.457 3.443 3.469 0.079 5 0 "[ . 1]" 2
48 1 21 GLN C 1 25 ASP H 3.380 3.130 3.630 3.647 3.635 3.659 0.029 10 0 "[ . 1]" 2
49 1 43 THR O 1 47 HIS H 2.150 . 2.400 2.101 1.995 2.269 . 0 0 "[ . 1]" 2
50 1 43 THR C 1 47 HIS N 4.350 4.100 4.600 4.041 4.008 4.093 0.092 3 0 "[ . 1]" 2
51 1 43 THR O 1 47 HIS N 3.140 2.890 3.390 2.902 2.855 3.030 0.035 6 0 "[ . 1]" 2
52 1 43 THR C 1 47 HIS H 3.380 3.130 3.630 3.160 3.108 3.226 0.022 6 0 "[ . 1]" 2
53 1 44 LEU O 1 48 LEU H 2.150 . 2.400 2.314 2.002 2.417 0.017 1 0 "[ . 1]" 2
54 1 44 LEU C 1 48 LEU N 4.350 4.100 4.600 4.273 4.076 4.510 0.024 10 0 "[ . 1]" 2
55 1 44 LEU O 1 48 LEU N 3.140 2.890 3.390 3.193 2.872 3.337 0.018 10 0 "[ . 1]" 2
56 1 44 LEU C 1 48 LEU H 3.380 3.130 3.630 3.334 3.165 3.556 . 0 0 "[ . 1]" 2
57 1 45 ILE O 1 49 ASN H 2.150 . 2.400 2.136 2.003 2.375 . 0 0 "[ . 1]" 2
58 1 45 ILE C 1 49 ASN N 4.350 4.100 4.600 4.202 4.048 4.474 0.052 10 0 "[ . 1]" 2
59 1 45 ILE O 1 49 ASN N 3.140 2.890 3.390 3.033 2.913 3.285 . 0 0 "[ . 1]" 2
60 1 45 ILE C 1 49 ASN H 3.380 3.130 3.630 3.287 3.148 3.568 . 0 0 "[ . 1]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 6:50:29 PM GMT (wattos1)