NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629628 |
5mti   |
34085 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5mti
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 585
_Distance_constraint_stats_list.Viol_count 983
_Distance_constraint_stats_list.Viol_total 453.215
_Distance_constraint_stats_list.Viol_max 0.325
_Distance_constraint_stats_list.Viol_rms 0.0088
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0231
_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 8 ALA 0.105 0.035 1 0 "[ . 1 . 2]"
1 9 ALA 0.163 0.054 11 0 "[ . 1 . 2]"
1 10 ALA 0.057 0.054 11 0 "[ . 1 . 2]"
1 11 GLY 0.289 0.275 11 0 "[ . 1 . 2]"
1 12 VAL 0.512 0.275 11 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.118 0.038 13 0 "[ . 1 . 2]"
1 15 ALA 0.118 0.038 13 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ILE 0.043 0.013 2 0 "[ . 1 . 2]"
1 18 GLU 0.043 0.013 2 0 "[ . 1 . 2]"
1 20 ASP 0.339 0.074 2 0 "[ . 1 . 2]"
1 21 LEU 0.686 0.325 15 0 "[ . 1 . 2]"
1 22 THR 0.574 0.074 2 0 "[ . 1 . 2]"
1 23 ALA 0.003 0.003 17 0 "[ . 1 . 2]"
1 24 ILE 0.280 0.035 1 0 "[ . 1 . 2]"
1 25 TRP 0.760 0.055 8 0 "[ . 1 . 2]"
1 26 GLN 0.861 0.078 13 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 1.496 0.062 4 0 "[ . 1 . 2]"
1 29 PHE 1.101 0.062 4 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LEU 0.684 0.050 9 0 "[ . 1 . 2]"
1 33 ALA 0.087 0.032 1 0 "[ . 1 . 2]"
1 34 VAL 0.283 0.050 5 0 "[ . 1 . 2]"
1 35 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 0.035 0.035 15 0 "[ . 1 . 2]"
1 37 HIS 0.609 0.082 17 0 "[ . 1 . 2]"
1 38 GLN 0.641 0.082 17 0 "[ . 1 . 2]"
1 39 ASP 0.098 0.026 9 0 "[ . 1 . 2]"
1 40 PHE 1.087 0.052 2 0 "[ . 1 . 2]"
1 41 PHE 0.091 0.017 1 0 "[ . 1 . 2]"
1 42 ALA 0.511 0.043 16 0 "[ . 1 . 2]"
1 43 LEU 1.032 0.050 11 0 "[ . 1 . 2]"
1 44 GLY 0.693 0.043 16 0 "[ . 1 . 2]"
1 45 GLY 0.228 0.050 11 0 "[ . 1 . 2]"
1 46 ASP 0.452 0.065 6 0 "[ . 1 . 2]"
1 47 SER 0.578 0.057 18 0 "[ . 1 . 2]"
1 48 GLN 0.690 0.074 3 0 "[ . 1 . 2]"
1 49 LEU 0.988 0.085 12 0 "[ . 1 . 2]"
1 50 GLY 0.086 0.023 15 0 "[ . 1 . 2]"
1 51 LEU 0.567 0.057 18 0 "[ . 1 . 2]"
1 52 ARG 0.525 0.085 12 0 "[ . 1 . 2]"
1 54 LEU 0.390 0.043 2 0 "[ . 1 . 2]"
1 55 ALA 0.395 0.043 2 0 "[ . 1 . 2]"
1 56 GLN 0.005 0.005 5 0 "[ . 1 . 2]"
1 57 LEU 0.402 0.056 14 0 "[ . 1 . 2]"
1 58 ARG 1.375 0.076 6 0 "[ . 1 . 2]"
1 59 GLU 0.786 0.076 6 0 "[ . 1 . 2]"
1 60 ARG 0.338 0.063 20 0 "[ . 1 . 2]"
1 61 HIS 0.609 0.063 20 0 "[ . 1 . 2]"
1 62 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 VAL 0.639 0.048 16 0 "[ . 1 . 2]"
1 64 ASP 0.682 0.049 17 0 "[ . 1 . 2]"
1 65 LEU 0.066 0.034 6 0 "[ . 1 . 2]"
1 66 PRO 0.128 0.039 1 0 "[ . 1 . 2]"
1 67 LEU 0.202 0.039 1 0 "[ . 1 . 2]"
1 68 ARG 0.581 0.071 3 0 "[ . 1 . 2]"
1 69 CYS 0.743 0.064 18 0 "[ . 1 . 2]"
1 70 LEU 2.422 0.065 15 0 "[ . 1 . 2]"
1 71 TYR 0.199 0.059 1 0 "[ . 1 . 2]"
1 72 GLU 1.112 0.065 15 0 "[ . 1 . 2]"
1 73 ALA 0.029 0.029 19 0 "[ . 1 . 2]"
1 74 PRO 0.490 0.073 17 0 "[ . 1 . 2]"
1 75 THR 0.840 0.079 19 0 "[ . 1 . 2]"
1 76 VAL 0.532 0.057 13 0 "[ . 1 . 2]"
1 77 ALA 0.200 0.036 15 0 "[ . 1 . 2]"
1 78 ARG 0.638 0.079 19 0 "[ . 1 . 2]"
1 79 LEU 2.198 0.325 15 0 "[ . 1 . 2]"
1 80 ALA 0.945 0.135 14 0 "[ . 1 . 2]"
1 81 GLU 1.245 0.066 9 0 "[ . 1 . 2]"
1 82 THR 0.913 0.064 18 0 "[ . 1 . 2]"
1 83 ILE 0.631 0.061 5 0 "[ . 1 . 2]"
1 84 VAL 0.011 0.009 12 0 "[ . 1 . 2]"
1 85 ARG 0.395 0.057 6 0 "[ . 1 . 2]"
1 86 LEU 0.422 0.057 6 0 "[ . 1 . 2]"
1 87 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 PRO 0.114 0.032 12 0 "[ . 1 . 2]"
1 90 ALA 0.377 0.052 12 0 "[ . 1 . 2]"
1 91 PRO 0.262 0.052 12 0 "[ . 1 . 2]"
1 92 SER 0.024 0.024 6 0 "[ . 1 . 2]"
1 93 GLY 0.493 0.069 1 0 "[ . 1 . 2]"
1 94 ASP 0.571 0.069 1 0 "[ . 1 . 2]"
1 95 GLN 0.714 0.073 14 0 "[ . 1 . 2]"
1 96 ASP 0.003 0.003 8 0 "[ . 1 . 2]"
1 97 ASP 0.335 0.063 18 0 "[ . 1 . 2]"
1 98 ALA 0.335 0.063 18 0 "[ . 1 . 2]"
1 99 SER 0.241 0.063 8 0 "[ . 1 . 2]"
1 100 GLU 0.232 0.063 8 0 "[ . 1 . 2]"
1 101 TYR 0.055 0.023 8 0 "[ . 1 . 2]"
1 102 GLU 0.129 0.062 19 0 "[ . 1 . 2]"
1 103 GLU 0.212 0.064 20 0 "[ . 1 . 2]"
1 104 GLY 0.124 0.064 20 0 "[ . 1 . 2]"
1 105 VAL 0.017 0.017 15 0 "[ . 1 . 2]"
1 106 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 107 ARG 0.205 0.073 8 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 8 ALA H 1 9 ALA H . . 5.310 3.408 1.965 4.568 . 0 0 "[ . 1 . 2]" 1
2 1 8 ALA H 1 9 ALA MB . . 5.500 4.894 3.796 5.534 0.034 17 0 "[ . 1 . 2]" 1
3 1 8 ALA HA 1 9 ALA H . . 3.570 2.848 2.143 3.605 0.035 1 0 "[ . 1 . 2]" 1
4 1 9 ALA H 1 9 ALA MB . . 3.650 2.498 2.145 2.964 . 0 0 "[ . 1 . 2]" 1
5 1 9 ALA MB 1 10 ALA H . . 3.590 2.958 2.026 3.644 0.054 11 0 "[ . 1 . 2]" 1
6 1 10 ALA MB 1 11 GLY H . . 4.460 2.827 1.959 3.732 . 0 0 "[ . 1 . 2]" 1
7 1 11 GLY H 1 12 VAL QG . . 5.500 4.557 3.640 5.775 0.275 11 0 "[ . 1 . 2]" 1
8 1 11 GLY QA 1 12 VAL H . . 3.350 2.448 2.125 2.997 . 0 0 "[ . 1 . 2]" 1
9 1 11 GLY QA 1 12 VAL HA . . 5.500 4.068 3.949 4.204 . 0 0 "[ . 1 . 2]" 1
10 1 12 VAL H 1 12 VAL HB . . 3.700 3.168 2.505 3.734 0.034 9 0 "[ . 1 . 2]" 1
11 1 12 VAL H 1 12 VAL MG2 . . 3.930 2.946 1.985 3.965 0.035 7 0 "[ . 1 . 2]" 1
12 1 12 VAL HA 1 13 SER HA . . 5.500 4.539 4.346 5.309 . 0 0 "[ . 1 . 2]" 1
13 1 14 ALA H 1 15 ALA H . . 4.600 4.103 2.379 4.638 0.038 13 0 "[ . 1 . 2]" 1
14 1 15 ALA MB 1 16 GLY H . . 4.840 3.017 2.144 3.772 . 0 0 "[ . 1 . 2]" 1
15 1 17 ILE H 1 17 ILE HB . . 4.090 3.315 2.581 3.783 . 0 0 "[ . 1 . 2]" 1
16 1 17 ILE H 1 17 ILE HG13 . . 4.860 3.846 1.885 4.840 . 0 0 "[ . 1 . 2]" 1
17 1 17 ILE H 1 17 ILE MG . . 4.790 2.374 1.995 3.087 . 0 0 "[ . 1 . 2]" 1
18 1 17 ILE HB 1 18 GLU H . . 5.500 3.839 2.374 4.354 . 0 0 "[ . 1 . 2]" 1
19 1 17 ILE HG13 1 18 GLU QB . . 5.470 4.781 3.187 5.480 0.010 20 0 "[ . 1 . 2]" 1
20 1 17 ILE MD 1 18 GLU QB . . 5.500 4.599 2.778 5.513 0.013 2 0 "[ . 1 . 2]" 1
21 1 18 GLU H 1 18 GLU HG3 . . 5.280 4.033 2.643 4.835 . 0 0 "[ . 1 . 2]" 1
22 1 20 ASP H 1 20 ASP HB2 . . 4.040 2.459 2.217 2.703 . 0 0 "[ . 1 . 2]" 1
23 1 20 ASP H 1 20 ASP HB3 . . 4.140 3.367 2.359 3.646 . 0 0 "[ . 1 . 2]" 1
24 1 20 ASP HA 1 21 LEU HA . . 5.240 4.925 4.787 5.055 . 0 0 "[ . 1 . 2]" 1
25 1 20 ASP HB2 1 22 THR H . . 5.440 5.382 5.153 5.514 0.074 2 0 "[ . 1 . 2]" 1
26 1 21 LEU H 1 80 ALA MB . . 4.630 3.897 3.477 4.482 . 0 0 "[ . 1 . 2]" 1
27 1 21 LEU HG 1 80 ALA HA . . 5.500 4.833 3.284 5.527 0.027 16 0 "[ . 1 . 2]" 1
28 1 21 LEU QB 1 22 THR HA . . 4.730 4.061 3.784 4.347 . 0 0 "[ . 1 . 2]" 1
29 1 21 LEU QB 1 76 VAL HA . . 5.500 5.108 4.452 5.506 0.006 14 0 "[ . 1 . 2]" 1
30 1 21 LEU QB 1 76 VAL MG2 . . 5.280 4.349 2.181 5.319 0.039 11 0 "[ . 1 . 2]" 1
31 1 21 LEU QB 1 80 ALA MB . . 2.940 2.559 2.090 2.974 0.034 6 0 "[ . 1 . 2]" 1
32 1 21 LEU QD 1 79 LEU HG . . 5.610 4.401 3.007 5.935 0.325 15 0 "[ . 1 . 2]" 1
33 1 21 LEU QD 1 80 ALA HA . . 3.950 2.642 2.044 4.085 0.135 14 0 "[ . 1 . 2]" 1
34 1 22 THR H 1 22 THR HB . . 3.730 3.676 3.587 3.741 0.011 2 0 "[ . 1 . 2]" 1
35 1 22 THR H 1 76 VAL MG1 . . 5.500 4.622 3.412 5.557 0.057 13 0 "[ . 1 . 2]" 1
36 1 22 THR H 1 76 VAL MG2 . . 6.000 5.029 3.679 5.977 . 0 0 "[ . 1 . 2]" 1
37 1 22 THR HA 1 34 VAL MG2 . . 4.860 3.420 2.134 4.280 . 0 0 "[ . 1 . 2]" 1
38 1 22 THR HB 1 34 VAL HB . . 5.500 4.122 2.581 5.516 0.016 1 0 "[ . 1 . 2]" 1
39 1 22 THR HB 1 34 VAL MG1 . . 5.000 3.282 2.158 4.999 . 0 0 "[ . 1 . 2]" 1
40 1 22 THR HB 1 34 VAL MG2 . . 4.420 3.599 2.144 4.437 0.017 17 0 "[ . 1 . 2]" 1
41 1 22 THR HB 1 76 VAL MG2 . . 5.500 4.472 2.955 5.520 0.020 9 0 "[ . 1 . 2]" 1
42 1 22 THR MG 1 23 ALA H . . 5.350 3.991 3.832 4.211 . 0 0 "[ . 1 . 2]" 1
43 1 22 THR MG 1 25 TRP H . . 5.500 5.219 5.020 5.440 . 0 0 "[ . 1 . 2]" 1
44 1 23 ALA H 1 24 ILE HB . . 5.170 4.759 4.534 4.980 . 0 0 "[ . 1 . 2]" 1
45 1 23 ALA H 1 24 ILE MD . . 5.500 5.153 4.917 5.469 . 0 0 "[ . 1 . 2]" 1
46 1 23 ALA H 1 25 TRP HB2 . . 5.500 5.269 4.927 5.503 0.003 17 0 "[ . 1 . 2]" 1
47 1 23 ALA HA 1 25 TRP H . . 5.500 4.611 4.385 4.851 . 0 0 "[ . 1 . 2]" 1
48 1 23 ALA HA 1 26 GLN H . . 5.500 3.628 3.361 3.798 . 0 0 "[ . 1 . 2]" 1
49 1 23 ALA HA 1 26 GLN HE21 . . 5.500 2.807 1.987 4.958 . 0 0 "[ . 1 . 2]" 1
50 1 23 ALA HA 1 26 GLN HG2 . . 4.890 2.331 2.059 2.858 . 0 0 "[ . 1 . 2]" 1
51 1 23 ALA HA 1 26 GLN QG . . 3.110 2.196 2.036 2.502 . 0 0 "[ . 1 . 2]" 1
52 1 23 ALA HA 1 27 ALA H . . 5.340 3.976 3.783 4.173 . 0 0 "[ . 1 . 2]" 1
53 1 23 ALA MB 1 24 ILE HA . . 4.450 4.026 3.929 4.102 . 0 0 "[ . 1 . 2]" 1
54 1 23 ALA MB 1 24 ILE MG . . 5.310 5.089 4.979 5.185 . 0 0 "[ . 1 . 2]" 1
55 1 23 ALA MB 1 26 GLN HG2 . . 5.500 3.921 3.677 4.398 . 0 0 "[ . 1 . 2]" 1
56 1 24 ILE H 1 24 ILE HG13 . . 5.140 2.209 2.069 2.401 . 0 0 "[ . 1 . 2]" 1
57 1 24 ILE H 1 24 ILE MD . . 5.500 3.478 3.311 3.600 . 0 0 "[ . 1 . 2]" 1
58 1 24 ILE H 1 25 TRP H . . 4.590 2.831 2.716 2.920 . 0 0 "[ . 1 . 2]" 1
59 1 24 ILE HA 1 24 ILE MD . . 4.710 3.887 3.829 3.937 . 0 0 "[ . 1 . 2]" 1
60 1 24 ILE HA 1 26 GLN H . . 5.140 4.798 4.640 4.922 . 0 0 "[ . 1 . 2]" 1
61 1 24 ILE HA 1 26 GLN QG . . 5.500 4.903 4.649 5.218 . 0 0 "[ . 1 . 2]" 1
62 1 24 ILE HA 1 27 ALA H . . 5.450 3.655 3.472 3.830 . 0 0 "[ . 1 . 2]" 1
63 1 24 ILE HA 1 28 LEU H . . 4.380 4.046 3.877 4.213 . 0 0 "[ . 1 . 2]" 1
64 1 24 ILE HA 1 28 LEU MD1 . . 5.000 4.360 4.006 5.009 0.009 11 0 "[ . 1 . 2]" 1
65 1 24 ILE HB 1 25 TRP H . . 4.250 2.667 2.506 2.880 . 0 0 "[ . 1 . 2]" 1
66 1 24 ILE HB 1 25 TRP HA . . 4.610 4.517 4.304 4.632 0.022 18 0 "[ . 1 . 2]" 1
67 1 24 ILE HB 1 25 TRP HE1 . . 5.110 4.818 4.455 5.145 0.035 1 0 "[ . 1 . 2]" 1
68 1 24 ILE MD 1 25 TRP HE1 . . 5.500 5.314 4.833 5.526 0.026 4 0 "[ . 1 . 2]" 1
69 1 24 ILE MD 1 61 HIS HB3 . . 5.490 3.908 3.055 4.966 . 0 0 "[ . 1 . 2]" 1
70 1 24 ILE QG 1 25 TRP H . . 5.500 4.193 4.007 4.303 . 0 0 "[ . 1 . 2]" 1
71 1 24 ILE MG 1 25 TRP H . . 5.020 3.368 3.218 3.528 . 0 0 "[ . 1 . 2]" 1
72 1 24 ILE MG 1 25 TRP HA . . 5.450 3.434 3.264 3.658 . 0 0 "[ . 1 . 2]" 1
73 1 24 ILE MG 1 26 GLN H . . 5.500 5.279 5.192 5.381 . 0 0 "[ . 1 . 2]" 1
74 1 24 ILE MG 1 28 LEU H . . 5.500 4.078 3.980 4.154 . 0 0 "[ . 1 . 2]" 1
75 1 24 ILE MG 1 28 LEU MD1 . . 5.500 2.244 1.984 2.848 . 0 0 "[ . 1 . 2]" 1
76 1 25 TRP H 1 26 GLN H . . 5.500 2.880 2.760 3.036 . 0 0 "[ . 1 . 2]" 1
77 1 25 TRP H 1 26 GLN HG2 . . 5.500 4.866 4.361 5.555 0.055 8 0 "[ . 1 . 2]" 1
78 1 25 TRP H 1 34 VAL MG1 . . 5.500 4.893 3.945 5.526 0.026 5 0 "[ . 1 . 2]" 1
79 1 25 TRP H 1 34 VAL MG2 . . 5.500 4.745 3.967 5.513 0.013 7 0 "[ . 1 . 2]" 1
80 1 25 TRP HA 1 28 LEU HB2 . . 4.820 2.917 2.581 3.897 . 0 0 "[ . 1 . 2]" 1
81 1 25 TRP HA 1 28 LEU HB3 . . 4.540 4.190 2.519 4.570 0.030 12 0 "[ . 1 . 2]" 1
82 1 25 TRP HA 1 28 LEU MD1 . . 5.500 3.382 2.862 4.086 . 0 0 "[ . 1 . 2]" 1
83 1 25 TRP HA 1 28 LEU MD2 . . 5.500 5.100 3.802 5.518 0.018 1 0 "[ . 1 . 2]" 1
84 1 25 TRP HB2 1 26 GLN H . . 5.430 2.862 2.581 3.204 . 0 0 "[ . 1 . 2]" 1
85 1 25 TRP HB3 1 26 GLN H . . 4.720 3.590 3.301 3.799 . 0 0 "[ . 1 . 2]" 1
86 1 25 TRP HB3 1 26 GLN HA . . 4.480 4.365 3.981 4.515 0.035 13 0 "[ . 1 . 2]" 1
87 1 25 TRP HB3 1 34 VAL MG1 . . 4.900 3.444 2.179 4.534 . 0 0 "[ . 1 . 2]" 1
88 1 25 TRP HB3 1 34 VAL MG2 . . 3.970 3.135 2.457 3.753 . 0 0 "[ . 1 . 2]" 1
89 1 26 GLN H 1 26 GLN HE22 . . 5.690 5.452 4.767 5.755 0.065 7 0 "[ . 1 . 2]" 1
90 1 26 GLN H 1 27 ALA H . . 4.370 2.764 2.716 2.802 . 0 0 "[ . 1 . 2]" 1
91 1 26 GLN H 1 27 ALA MB . . 5.500 4.415 4.345 4.470 . 0 0 "[ . 1 . 2]" 1
92 1 26 GLN HA 1 27 ALA MB . . 5.500 5.026 4.972 5.053 . 0 0 "[ . 1 . 2]" 1
93 1 26 GLN HA 1 28 LEU H . . 5.330 4.483 4.195 4.634 . 0 0 "[ . 1 . 2]" 1
94 1 26 GLN HA 1 31 LEU H . . 3.990 3.393 2.766 3.993 0.003 18 0 "[ . 1 . 2]" 1
95 1 26 GLN HA 1 31 LEU MD1 . . 4.070 2.895 2.000 4.120 0.050 9 0 "[ . 1 . 2]" 1
96 1 26 GLN HA 1 31 LEU MD2 . . 5.050 3.823 1.945 5.049 . 0 0 "[ . 1 . 2]" 1
97 1 26 GLN HB3 1 26 GLN HE22 . . 5.150 4.421 3.429 5.228 0.078 13 0 "[ . 1 . 2]" 1
98 1 26 GLN HB3 1 31 LEU MD1 . . 4.780 3.701 2.679 4.789 0.009 3 0 "[ . 1 . 2]" 1
99 1 26 GLN HB3 1 33 ALA HA . . 5.500 3.430 2.370 5.358 . 0 0 "[ . 1 . 2]" 1
100 1 26 GLN QG 1 33 ALA HA . . 5.500 3.949 3.227 5.510 0.010 12 0 "[ . 1 . 2]" 1
101 1 27 ALA H 1 28 LEU H . . 4.680 2.775 2.686 2.831 . 0 0 "[ . 1 . 2]" 1
102 1 27 ALA HA 1 30 ALA H . . 5.010 3.794 3.362 4.402 . 0 0 "[ . 1 . 2]" 1
103 1 27 ALA HA 1 30 ALA HA . . 4.980 3.777 3.103 4.703 . 0 0 "[ . 1 . 2]" 1
104 1 27 ALA MB 1 30 ALA H . . 5.500 4.720 4.455 5.277 . 0 0 "[ . 1 . 2]" 1
105 1 28 LEU H 1 28 LEU HB2 . . 3.720 2.354 2.252 2.507 . 0 0 "[ . 1 . 2]" 1
106 1 28 LEU H 1 28 LEU HG . . 4.580 2.810 2.385 4.418 . 0 0 "[ . 1 . 2]" 1
107 1 28 LEU H 1 28 LEU MD1 . . 5.500 3.702 3.431 4.123 . 0 0 "[ . 1 . 2]" 1
108 1 28 LEU H 1 28 LEU MD2 . . 5.500 3.734 3.426 4.416 . 0 0 "[ . 1 . 2]" 1
109 1 28 LEU H 1 29 PHE HA . . 5.280 5.303 5.256 5.324 0.044 12 0 "[ . 1 . 2]" 1
110 1 28 LEU HB2 1 29 PHE H . . 4.970 2.969 2.506 3.929 . 0 0 "[ . 1 . 2]" 1
111 1 28 LEU HB2 1 49 LEU MD2 . . 5.500 5.311 3.679 5.559 0.059 13 0 "[ . 1 . 2]" 1
112 1 28 LEU HB3 1 29 PHE H . . 4.760 3.530 2.748 4.075 . 0 0 "[ . 1 . 2]" 1
113 1 28 LEU HB3 1 29 PHE HB2 . . 5.500 5.006 4.190 5.562 0.062 4 0 "[ . 1 . 2]" 1
114 1 28 LEU HG 1 29 PHE H . . 5.500 4.679 4.444 5.084 . 0 0 "[ . 1 . 2]" 1
115 1 28 LEU MD1 1 52 ARG HD2 . . 5.500 5.135 4.320 5.543 0.043 3 0 "[ . 1 . 2]" 1
116 1 28 LEU MD1 1 52 ARG HD3 . . 5.500 4.960 3.969 5.522 0.022 20 0 "[ . 1 . 2]" 1
117 1 28 LEU MD1 1 52 ARG HG2 . . 5.500 3.812 2.346 5.281 . 0 0 "[ . 1 . 2]" 1
118 1 28 LEU MD1 1 56 GLN HB2 . . 5.500 2.540 2.067 4.790 . 0 0 "[ . 1 . 2]" 1
119 1 28 LEU MD1 1 57 LEU HA . . 5.500 4.427 3.221 5.308 . 0 0 "[ . 1 . 2]" 1
120 1 28 LEU MD1 1 57 LEU HB2 . . 4.080 3.833 2.870 4.112 0.032 11 0 "[ . 1 . 2]" 1
121 1 28 LEU MD1 1 57 LEU HB3 . . 5.500 4.857 3.908 5.280 . 0 0 "[ . 1 . 2]" 1
122 1 28 LEU MD1 1 57 LEU MD2 . . 5.700 4.975 3.887 5.443 . 0 0 "[ . 1 . 2]" 1
123 1 28 LEU MD2 1 29 PHE H . . 5.500 4.655 3.484 4.889 . 0 0 "[ . 1 . 2]" 1
124 1 28 LEU MD2 1 52 ARG HD3 . . 5.500 3.996 2.620 5.468 . 0 0 "[ . 1 . 2]" 1
125 1 28 LEU MD2 1 52 ARG HG3 . . 5.500 4.517 2.984 5.522 0.022 13 0 "[ . 1 . 2]" 1
126 1 28 LEU MD2 1 56 GLN HB2 . . 5.500 3.525 2.419 4.422 . 0 0 "[ . 1 . 2]" 1
127 1 29 PHE HB2 1 31 LEU H . . 5.500 4.455 2.948 5.502 0.002 10 0 "[ . 1 . 2]" 1
128 1 29 PHE HB2 1 31 LEU MD1 . . 5.500 3.791 2.294 4.974 . 0 0 "[ . 1 . 2]" 1
129 1 29 PHE HB3 1 31 LEU H . . 3.890 3.816 3.303 3.931 0.041 1 0 "[ . 1 . 2]" 1
130 1 29 PHE HB3 1 31 LEU MD1 . . 5.500 3.233 2.292 4.522 . 0 0 "[ . 1 . 2]" 1
131 1 29 PHE HB3 1 31 LEU MD2 . . 4.650 3.072 2.058 4.149 . 0 0 "[ . 1 . 2]" 1
132 1 30 ALA H 1 31 LEU H . . 4.070 2.960 2.704 3.125 . 0 0 "[ . 1 . 2]" 1
133 1 30 ALA HA 1 31 LEU HA . . 5.430 4.557 4.268 4.872 . 0 0 "[ . 1 . 2]" 1
134 1 31 LEU H 1 31 LEU HG . . 4.750 2.763 1.881 3.863 . 0 0 "[ . 1 . 2]" 1
135 1 31 LEU H 1 31 LEU MD1 . . 5.790 3.215 1.949 4.254 . 0 0 "[ . 1 . 2]" 1
136 1 31 LEU HA 1 31 LEU MD1 . . 4.780 3.843 3.583 4.165 . 0 0 "[ . 1 . 2]" 1
137 1 31 LEU HA 1 33 ALA H . . 5.110 4.635 3.898 5.142 0.032 1 0 "[ . 1 . 2]" 1
138 1 31 LEU HB2 1 33 ALA H . . 5.100 3.874 2.865 5.121 0.021 20 0 "[ . 1 . 2]" 1
139 1 31 LEU MD1 1 33 ALA H . . 4.990 3.566 2.507 4.815 . 0 0 "[ . 1 . 2]" 1
140 1 31 LEU MD1 1 34 VAL H . . 4.980 4.427 3.776 5.030 0.050 5 0 "[ . 1 . 2]" 1
141 1 31 LEU MD1 1 34 VAL HA . . 4.730 3.369 2.247 4.504 . 0 0 "[ . 1 . 2]" 1
142 1 31 LEU MD1 1 34 VAL MG1 . . 5.340 3.393 1.896 4.812 . 0 0 "[ . 1 . 2]" 1
143 1 31 LEU MD2 1 34 VAL MG2 . . 5.030 3.955 2.225 5.051 0.021 5 0 "[ . 1 . 2]" 1
144 1 33 ALA H 1 34 VAL H . . 5.500 4.352 4.248 4.523 . 0 0 "[ . 1 . 2]" 1
145 1 33 ALA HA 1 34 VAL H . . 3.440 2.272 2.139 2.490 . 0 0 "[ . 1 . 2]" 1
146 1 33 ALA HA 1 34 VAL HA . . 5.500 4.498 4.305 4.597 . 0 0 "[ . 1 . 2]" 1
147 1 34 VAL H 1 34 VAL MG2 . . 4.320 3.029 2.035 4.063 . 0 0 "[ . 1 . 2]" 1
148 1 34 VAL H 1 35 GLY H . . 5.500 4.449 4.080 4.630 . 0 0 "[ . 1 . 2]" 1
149 1 34 VAL HA 1 35 GLY HA2 . . 5.010 4.423 4.226 4.614 . 0 0 "[ . 1 . 2]" 1
150 1 34 VAL MG1 1 35 GLY H . . 5.240 3.330 2.460 4.013 . 0 0 "[ . 1 . 2]" 1
151 1 34 VAL MG2 1 76 VAL MG2 . . 5.500 3.343 2.066 4.555 . 0 0 "[ . 1 . 2]" 1
152 1 36 ARG H 1 36 ARG HD3 . . 5.500 4.706 3.278 5.535 0.035 15 0 "[ . 1 . 2]" 1
153 1 36 ARG H 1 36 ARG HG2 . . 5.500 3.757 2.141 5.016 . 0 0 "[ . 1 . 2]" 1
154 1 36 ARG H 1 36 ARG HG3 . . 5.310 3.698 2.229 4.900 . 0 0 "[ . 1 . 2]" 1
155 1 37 HIS H 1 38 GLN H . . 4.220 2.925 1.902 4.302 0.082 17 0 "[ . 1 . 2]" 1
156 1 37 HIS H 1 38 GLN HB2 . . 4.970 4.643 3.753 5.037 0.067 17 0 "[ . 1 . 2]" 1
157 1 37 HIS HA 1 38 GLN HB2 . . 5.500 5.125 4.420 5.573 0.073 16 0 "[ . 1 . 2]" 1
158 1 37 HIS HB3 1 38 GLN HA . . 5.700 4.988 4.243 5.740 0.040 13 0 "[ . 1 . 2]" 1
159 1 38 GLN H 1 38 GLN HB2 . . 4.180 2.666 2.087 3.766 . 0 0 "[ . 1 . 2]" 1
160 1 38 GLN H 1 39 ASP H . . 5.500 4.316 1.828 4.622 . 0 0 "[ . 1 . 2]" 1
161 1 38 GLN HB2 1 39 ASP H . . 5.500 4.017 3.250 4.362 . 0 0 "[ . 1 . 2]" 1
162 1 38 GLN HB3 1 39 ASP H . . 4.990 3.160 2.121 4.104 . 0 0 "[ . 1 . 2]" 1
163 1 38 GLN HB3 1 43 LEU MD1 . . 5.500 2.967 2.176 4.766 . 0 0 "[ . 1 . 2]" 1
164 1 38 GLN HG2 1 39 ASP H . . 5.500 3.902 2.235 5.112 . 0 0 "[ . 1 . 2]" 1
165 1 38 GLN HG2 1 43 LEU MD1 . . 5.500 4.195 2.837 5.532 0.032 18 0 "[ . 1 . 2]" 1
166 1 39 ASP H 1 39 ASP HB3 . . 4.210 3.369 2.633 3.904 . 0 0 "[ . 1 . 2]" 1
167 1 39 ASP H 1 40 PHE H . . 5.500 4.600 4.431 4.708 . 0 0 "[ . 1 . 2]" 1
168 1 39 ASP H 1 42 ALA MB . . 4.920 3.452 2.962 4.014 . 0 0 "[ . 1 . 2]" 1
169 1 39 ASP H 1 75 THR MG . . 5.500 4.070 3.473 5.301 . 0 0 "[ . 1 . 2]" 1
170 1 39 ASP HA 1 74 PRO HB2 . . 4.880 3.227 2.480 4.150 . 0 0 "[ . 1 . 2]" 1
171 1 39 ASP HA 1 75 THR MG . . 5.500 3.128 2.722 3.742 . 0 0 "[ . 1 . 2]" 1
172 1 39 ASP HA 1 76 VAL H . . 5.390 4.216 3.344 5.416 0.026 9 0 "[ . 1 . 2]" 1
173 1 39 ASP HB2 1 40 PHE H . . 4.600 3.545 2.832 4.100 . 0 0 "[ . 1 . 2]" 1
174 1 39 ASP HB2 1 41 PHE H . . 5.000 3.279 2.779 3.641 . 0 0 "[ . 1 . 2]" 1
175 1 39 ASP HB2 1 41 PHE QB . . 3.840 3.565 2.510 3.857 0.017 1 0 "[ . 1 . 2]" 1
176 1 39 ASP HB2 1 42 ALA H . . 5.000 3.721 2.391 4.479 . 0 0 "[ . 1 . 2]" 1
177 1 39 ASP HB2 1 42 ALA MB . . 5.500 4.139 2.908 5.375 . 0 0 "[ . 1 . 2]" 1
178 1 40 PHE H 1 41 PHE H . . 5.500 3.087 2.865 3.386 . 0 0 "[ . 1 . 2]" 1
179 1 40 PHE H 1 43 LEU MD1 . . 5.500 4.361 3.148 5.542 0.042 19 0 "[ . 1 . 2]" 1
180 1 40 PHE H 1 74 PRO HA . . 5.290 3.830 3.591 4.103 . 0 0 "[ . 1 . 2]" 1
181 1 40 PHE H 1 74 PRO HB2 . . 5.500 2.766 1.886 3.665 . 0 0 "[ . 1 . 2]" 1
182 1 40 PHE H 1 74 PRO HG2 . . 5.500 4.641 3.892 5.509 0.009 15 0 "[ . 1 . 2]" 1
183 1 40 PHE H 1 75 THR H . . 5.500 4.879 4.574 5.099 . 0 0 "[ . 1 . 2]" 1
184 1 40 PHE H 1 75 THR HA . . 5.500 3.710 3.218 4.549 . 0 0 "[ . 1 . 2]" 1
185 1 40 PHE H 1 75 THR MG . . 5.500 4.725 4.354 5.107 . 0 0 "[ . 1 . 2]" 1
186 1 40 PHE HA 1 43 LEU HA . . 4.980 4.907 4.576 5.028 0.048 6 0 "[ . 1 . 2]" 1
187 1 40 PHE HA 1 43 LEU HB2 . . 5.500 2.589 2.037 3.711 . 0 0 "[ . 1 . 2]" 1
188 1 40 PHE HA 1 43 LEU HB3 . . 5.500 3.041 2.062 3.784 . 0 0 "[ . 1 . 2]" 1
189 1 40 PHE HA 1 43 LEU MD2 . . 5.500 4.042 2.652 4.986 . 0 0 "[ . 1 . 2]" 1
190 1 40 PHE HA 1 44 GLY H . . 3.880 3.301 2.471 3.881 0.001 17 0 "[ . 1 . 2]" 1
191 1 40 PHE HB2 1 43 LEU HB3 . . 5.500 5.050 4.070 5.540 0.040 16 0 "[ . 1 . 2]" 1
192 1 40 PHE HB2 1 74 PRO HA . . 5.500 4.116 3.406 4.834 . 0 0 "[ . 1 . 2]" 1
193 1 40 PHE HB3 1 70 LEU HA . . 5.040 4.957 3.803 5.092 0.052 2 0 "[ . 1 . 2]" 1
194 1 40 PHE HB3 1 70 LEU HG . . 5.500 4.428 3.111 5.544 0.044 1 0 "[ . 1 . 2]" 1
195 1 41 PHE H 1 42 ALA H . . 4.050 2.811 2.681 3.069 . 0 0 "[ . 1 . 2]" 1
196 1 41 PHE H 1 42 ALA MB . . 5.500 4.541 4.387 4.760 . 0 0 "[ . 1 . 2]" 1
197 1 41 PHE H 1 43 LEU H . . 5.500 4.171 3.944 4.407 . 0 0 "[ . 1 . 2]" 1
198 1 41 PHE HA 1 44 GLY H . . 4.810 4.448 3.919 4.821 0.011 3 0 "[ . 1 . 2]" 1
199 1 41 PHE QB 1 42 ALA H . . 5.500 2.903 2.648 3.192 . 0 0 "[ . 1 . 2]" 1
200 1 42 ALA H 1 43 LEU H . . 5.500 2.193 1.967 2.542 . 0 0 "[ . 1 . 2]" 1
201 1 42 ALA H 1 43 LEU HA . . 5.490 4.884 4.610 5.206 . 0 0 "[ . 1 . 2]" 1
202 1 42 ALA HA 1 44 GLY H . . 4.970 4.301 3.917 4.823 . 0 0 "[ . 1 . 2]" 1
203 1 42 ALA HA 1 45 GLY H . . 4.540 3.889 2.894 4.310 . 0 0 "[ . 1 . 2]" 1
204 1 42 ALA MB 1 43 LEU H . . 4.240 2.523 2.300 2.810 . 0 0 "[ . 1 . 2]" 1
205 1 42 ALA MB 1 44 GLY H . . 4.500 4.524 4.477 4.543 0.043 16 0 "[ . 1 . 2]" 1
206 1 43 LEU H 1 43 LEU HG . . 4.570 3.477 2.305 4.515 . 0 0 "[ . 1 . 2]" 1
207 1 43 LEU H 1 43 LEU MD1 . . 5.500 3.534 2.254 4.325 . 0 0 "[ . 1 . 2]" 1
208 1 43 LEU HA 1 45 GLY H . . 5.230 3.998 3.428 4.581 . 0 0 "[ . 1 . 2]" 1
209 1 43 LEU HA 1 45 GLY HA2 . . 5.500 5.362 4.834 5.550 0.050 11 0 "[ . 1 . 2]" 1
210 1 43 LEU HB3 1 76 VAL MG2 . . 5.500 4.700 2.572 5.529 0.029 11 0 "[ . 1 . 2]" 1
211 1 43 LEU MD2 1 75 THR MG . . 5.500 5.097 4.116 5.539 0.039 18 0 "[ . 1 . 2]" 1
212 1 43 LEU MD2 1 76 VAL MG2 . . 5.020 3.247 2.019 4.916 . 0 0 "[ . 1 . 2]" 1
213 1 44 GLY H 1 45 GLY H . . 4.090 2.632 2.005 2.809 . 0 0 "[ . 1 . 2]" 1
214 1 29 PHE HB2 1 44 GLY QA . . 5.310 5.025 3.874 5.343 0.033 14 0 "[ . 1 . 2]" 1
215 1 45 GLY H 1 46 ASP H . . 6.000 3.498 3.306 3.639 . 0 0 "[ . 1 . 2]" 1
216 1 46 ASP H 1 48 GLN H . . 5.500 5.271 4.886 5.524 0.024 1 0 "[ . 1 . 2]" 1
217 1 46 ASP H 1 49 LEU H . . 5.500 3.914 3.565 4.229 . 0 0 "[ . 1 . 2]" 1
218 1 46 ASP H 1 49 LEU HB2 . . 4.660 3.189 2.163 4.035 . 0 0 "[ . 1 . 2]" 1
219 1 46 ASP H 1 49 LEU HB3 . . 5.160 3.133 2.199 4.209 . 0 0 "[ . 1 . 2]" 1
220 1 46 ASP H 1 49 LEU MD1 . . 5.500 3.621 2.846 5.234 . 0 0 "[ . 1 . 2]" 1
221 1 46 ASP H 1 49 LEU MD2 . . 5.400 4.725 2.859 5.427 0.027 20 0 "[ . 1 . 2]" 1
222 1 46 ASP H 1 50 GLY H . . 4.350 3.722 2.909 4.342 . 0 0 "[ . 1 . 2]" 1
223 1 46 ASP HB2 1 47 SER H . . 5.500 4.244 3.975 4.414 . 0 0 "[ . 1 . 2]" 1
224 1 46 ASP HB2 1 49 LEU HG . . 4.850 4.346 2.985 4.915 0.065 6 0 "[ . 1 . 2]" 1
225 1 46 ASP HB2 1 49 LEU MD2 . . 5.500 4.778 2.569 5.525 0.025 11 0 "[ . 1 . 2]" 1
226 1 46 ASP HB3 1 48 GLN HB2 . . 4.040 3.492 2.853 4.077 0.037 10 0 "[ . 1 . 2]" 1
227 1 46 ASP HB3 1 49 LEU MD1 . . 5.030 3.891 2.224 5.036 0.006 6 0 "[ . 1 . 2]" 1
228 1 46 ASP HB3 1 49 LEU MD2 . . 5.220 4.402 3.097 5.236 0.016 13 0 "[ . 1 . 2]" 1
229 1 47 SER HA 1 50 GLY H . . 5.500 3.134 2.691 3.649 . 0 0 "[ . 1 . 2]" 1
230 1 47 SER HA 1 50 GLY HA3 . . 3.940 3.319 2.840 3.817 . 0 0 "[ . 1 . 2]" 1
231 1 47 SER HA 1 51 LEU H . . 3.820 3.814 3.533 3.877 0.057 18 0 "[ . 1 . 2]" 1
232 1 47 SER HA 1 51 LEU MD1 . . 5.500 4.066 3.110 4.879 . 0 0 "[ . 1 . 2]" 1
233 1 47 SER HB2 1 50 GLY H . . 5.500 5.201 4.763 5.523 0.023 15 0 "[ . 1 . 2]" 1
234 1 47 SER HB2 1 51 LEU MD1 . . 3.860 3.411 2.873 3.882 0.022 15 0 "[ . 1 . 2]" 1
235 1 47 SER HB2 1 51 LEU MD2 . . 5.500 4.724 3.836 5.505 0.005 14 0 "[ . 1 . 2]" 1
236 1 48 GLN H 1 48 GLN HB3 . . 3.680 3.400 2.277 3.658 . 0 0 "[ . 1 . 2]" 1
237 1 48 GLN H 1 48 GLN HG2 . . 4.290 3.464 2.200 4.344 0.054 18 0 "[ . 1 . 2]" 1
238 1 48 GLN H 1 49 LEU H . . 4.190 2.684 2.549 2.847 . 0 0 "[ . 1 . 2]" 1
239 1 48 GLN HA 1 51 LEU H . . 4.360 3.518 3.114 3.830 . 0 0 "[ . 1 . 2]" 1
240 1 48 GLN HB2 1 48 GLN HG3 . . 2.400 2.411 2.286 2.474 0.074 3 0 "[ . 1 . 2]" 1
241 1 48 GLN HB2 1 49 LEU H . . 5.500 2.946 2.474 3.914 . 0 0 "[ . 1 . 2]" 1
242 1 48 GLN HB3 1 49 LEU H . . 5.500 3.445 2.371 3.986 . 0 0 "[ . 1 . 2]" 1
243 1 49 LEU H 1 49 LEU HB2 . . 4.140 2.341 2.143 2.513 . 0 0 "[ . 1 . 2]" 1
244 1 49 LEU H 1 49 LEU HG . . 5.500 3.819 2.489 4.559 . 0 0 "[ . 1 . 2]" 1
245 1 49 LEU H 1 49 LEU MD1 . . 5.500 3.928 2.557 4.367 . 0 0 "[ . 1 . 2]" 1
246 1 49 LEU H 1 49 LEU MD2 . . 5.500 3.942 3.399 4.391 . 0 0 "[ . 1 . 2]" 1
247 1 49 LEU H 1 50 GLY H . . 2.950 2.595 2.471 2.721 . 0 0 "[ . 1 . 2]" 1
248 1 49 LEU HA 1 52 ARG HD3 . . 4.850 4.351 3.167 4.906 0.056 6 0 "[ . 1 . 2]" 1
249 1 49 LEU HB2 1 50 GLY H . . 5.500 3.420 2.772 4.012 . 0 0 "[ . 1 . 2]" 1
250 1 49 LEU HB3 1 50 GLY H . . 5.190 3.136 2.523 3.790 . 0 0 "[ . 1 . 2]" 1
251 1 49 LEU MD1 1 52 ARG HD3 . . 5.500 5.024 3.610 5.585 0.085 12 0 "[ . 1 . 2]" 1
252 1 50 GLY H 1 51 LEU MD1 . . 5.500 4.852 4.297 5.514 0.014 6 0 "[ . 1 . 2]" 1
253 1 51 LEU H 1 51 LEU HG . . 5.500 3.441 2.381 4.119 . 0 0 "[ . 1 . 2]" 1
254 1 51 LEU H 1 51 LEU MD2 . . 5.370 3.853 3.550 4.091 . 0 0 "[ . 1 . 2]" 1
255 1 51 LEU HA 1 52 ARG QB . . 5.500 5.240 5.117 5.475 . 0 0 "[ . 1 . 2]" 1
256 1 52 ARG H 1 52 ARG HG3 . . 4.880 4.409 3.701 4.647 . 0 0 "[ . 1 . 2]" 1
257 1 52 ARG HA 1 56 GLN H . . 5.220 3.833 3.589 4.072 . 0 0 "[ . 1 . 2]" 1
258 1 52 ARG HA 1 56 GLN HG3 . . 5.340 4.280 3.457 5.345 0.005 5 0 "[ . 1 . 2]" 1
259 1 54 LEU HG 1 55 ALA HA . . 5.500 4.342 3.245 5.543 0.043 2 0 "[ . 1 . 2]" 1
260 1 54 LEU HG 1 65 LEU QB . . 5.440 4.123 2.229 5.059 . 0 0 "[ . 1 . 2]" 1
261 1 54 LEU QB 1 55 ALA HA . . 4.910 4.285 3.930 4.495 . 0 0 "[ . 1 . 2]" 1
262 1 54 LEU QB 1 65 LEU H . . 5.500 5.079 4.355 5.534 0.034 6 0 "[ . 1 . 2]" 1
263 1 54 LEU MD1 1 64 ASP H . . 5.500 5.194 4.534 5.532 0.032 6 0 "[ . 1 . 2]" 1
264 1 54 LEU MD1 1 65 LEU H . . 5.500 2.646 1.926 3.743 . 0 0 "[ . 1 . 2]" 1
265 1 54 LEU MD1 1 65 LEU QB . . 4.510 2.832 1.968 4.295 . 0 0 "[ . 1 . 2]" 1
266 1 54 LEU MD2 1 55 ALA H . . 5.500 4.316 3.956 4.783 . 0 0 "[ . 1 . 2]" 1
267 1 54 LEU MD2 1 55 ALA HA . . 5.500 4.850 4.315 5.522 0.022 17 0 "[ . 1 . 2]" 1
268 1 54 LEU MD2 1 65 LEU H . . 5.070 3.148 1.893 4.267 . 0 0 "[ . 1 . 2]" 1
269 1 55 ALA H 1 58 ARG HB2 . . 5.500 5.426 5.214 5.524 0.024 11 0 "[ . 1 . 2]" 1
270 1 55 ALA HA 1 58 ARG H . . 5.500 3.655 3.388 4.024 . 0 0 "[ . 1 . 2]" 1
271 1 55 ALA HA 1 58 ARG HG2 . . 5.490 5.207 4.795 5.521 0.031 14 0 "[ . 1 . 2]" 1
272 1 55 ALA HA 1 59 GLU H . . 4.890 4.070 3.761 4.280 . 0 0 "[ . 1 . 2]" 1
273 1 55 ALA HA 1 59 GLU HG3 . . 4.830 4.360 3.674 4.865 0.035 2 0 "[ . 1 . 2]" 1
274 1 56 GLN H 1 56 GLN HB3 . . 3.860 3.548 2.505 3.638 . 0 0 "[ . 1 . 2]" 1
275 1 56 GLN H 1 56 GLN HG2 . . 5.420 3.182 2.151 3.601 . 0 0 "[ . 1 . 2]" 1
276 1 56 GLN H 1 56 GLN HG3 . . 5.260 2.870 2.300 3.936 . 0 0 "[ . 1 . 2]" 1
277 1 57 LEU HA 1 57 LEU MD1 . . 4.800 2.387 2.117 3.602 . 0 0 "[ . 1 . 2]" 1
278 1 57 LEU HB2 1 61 HIS HB2 . . 5.500 5.507 5.459 5.556 0.056 14 0 "[ . 1 . 2]" 1
279 1 57 LEU HG 1 61 HIS H . . 5.500 4.472 4.024 4.972 . 0 0 "[ . 1 . 2]" 1
280 1 57 LEU HG 1 61 HIS HB2 . . 4.670 4.193 3.023 4.677 0.007 14 0 "[ . 1 . 2]" 1
281 1 57 LEU HG 1 61 HIS HB3 . . 5.370 3.182 2.637 3.854 . 0 0 "[ . 1 . 2]" 1
282 1 57 LEU MD2 1 61 HIS HB3 . . 5.500 4.215 2.651 4.784 . 0 0 "[ . 1 . 2]" 1
283 1 58 ARG H 1 58 ARG HB2 . . 3.650 2.418 2.325 2.549 . 0 0 "[ . 1 . 2]" 1
284 1 58 ARG H 1 58 ARG HG2 . . 5.500 4.516 4.326 4.623 . 0 0 "[ . 1 . 2]" 1
285 1 58 ARG HA 1 58 ARG HD3 . . 5.500 4.414 3.677 4.805 . 0 0 "[ . 1 . 2]" 1
286 1 58 ARG HA 1 61 HIS HB3 . . 5.500 4.279 3.771 4.745 . 0 0 "[ . 1 . 2]" 1
287 1 58 ARG HA 1 62 GLY H . . 4.540 3.093 2.614 3.745 . 0 0 "[ . 1 . 2]" 1
288 1 58 ARG HA 1 63 VAL H . . 4.550 2.056 1.709 2.499 . 0 0 "[ . 1 . 2]" 1
289 1 58 ARG HA 1 63 VAL MG1 . . 5.460 4.719 4.151 5.220 . 0 0 "[ . 1 . 2]" 1
290 1 58 ARG HB2 1 58 ARG HD2 . . 3.830 2.959 2.319 3.718 . 0 0 "[ . 1 . 2]" 1
291 1 58 ARG HB2 1 59 GLU H . . 3.870 3.875 3.785 3.900 0.030 18 0 "[ . 1 . 2]" 1
292 1 58 ARG HB3 1 59 GLU H . . 4.940 2.648 2.496 2.832 . 0 0 "[ . 1 . 2]" 1
293 1 58 ARG HD2 1 63 VAL H . . 5.500 5.405 4.736 5.548 0.048 16 0 "[ . 1 . 2]" 1
294 1 58 ARG HG2 1 59 GLU H . . 5.500 3.961 3.537 4.449 . 0 0 "[ . 1 . 2]" 1
295 1 58 ARG HG2 1 59 GLU HA . . 4.710 4.134 3.652 4.749 0.039 6 0 "[ . 1 . 2]" 1
296 1 58 ARG HG2 1 59 GLU HG3 . . 5.360 4.890 3.879 5.421 0.061 12 0 "[ . 1 . 2]" 1
297 1 58 ARG HG2 1 63 VAL H . . 4.400 4.280 2.896 4.437 0.037 12 0 "[ . 1 . 2]" 1
298 1 58 ARG HG3 1 59 GLU HA . . 5.500 5.371 4.997 5.576 0.076 6 0 "[ . 1 . 2]" 1
299 1 58 ARG HG3 1 63 VAL H . . 5.500 3.235 2.676 4.639 . 0 0 "[ . 1 . 2]" 1
300 1 59 GLU H 1 59 GLU HG2 . . 4.950 3.384 2.304 3.970 . 0 0 "[ . 1 . 2]" 1
301 1 59 GLU H 1 59 GLU HG3 . . 5.140 2.684 2.079 3.658 . 0 0 "[ . 1 . 2]" 1
302 1 59 GLU H 1 61 HIS H . . 4.630 4.329 4.087 4.481 . 0 0 "[ . 1 . 2]" 1
303 1 59 GLU H 1 62 GLY H . . 5.500 4.716 4.552 4.999 . 0 0 "[ . 1 . 2]" 1
304 1 59 GLU HA 1 62 GLY H . . 5.270 4.259 3.869 4.610 . 0 0 "[ . 1 . 2]" 1
305 1 59 GLU HB2 1 60 ARG H . . 5.050 3.036 2.708 4.259 . 0 0 "[ . 1 . 2]" 1
306 1 60 ARG H 1 60 ARG HG2 . . 4.490 3.253 2.422 4.032 . 0 0 "[ . 1 . 2]" 1
307 1 60 ARG H 1 61 HIS H . . 4.770 2.579 2.425 2.798 . 0 0 "[ . 1 . 2]" 1
308 1 60 ARG HA 1 60 ARG HD3 . . 5.500 3.818 2.237 4.706 . 0 0 "[ . 1 . 2]" 1
309 1 60 ARG HA 1 60 ARG QG . . 4.020 2.626 2.356 3.060 . 0 0 "[ . 1 . 2]" 1
310 1 60 ARG HB2 1 61 HIS HA . . 5.500 4.625 4.308 4.795 . 0 0 "[ . 1 . 2]" 1
311 1 60 ARG HB2 1 61 HIS HB2 . . 5.190 3.261 2.956 3.650 . 0 0 "[ . 1 . 2]" 1
312 1 60 ARG HB2 1 61 HIS HB3 . . 4.290 4.286 4.174 4.353 0.063 20 0 "[ . 1 . 2]" 1
313 1 60 ARG HB3 1 61 HIS H . . 5.240 3.643 3.277 3.916 . 0 0 "[ . 1 . 2]" 1
314 1 60 ARG HG2 1 61 HIS H . . 5.500 4.899 4.406 5.260 . 0 0 "[ . 1 . 2]" 1
315 1 61 HIS H 1 62 GLY H . . 4.210 2.251 2.075 2.447 . 0 0 "[ . 1 . 2]" 1
316 1 61 HIS H 1 63 VAL H . . 5.500 3.951 3.499 4.414 . 0 0 "[ . 1 . 2]" 1
317 1 61 HIS HA 1 63 VAL MG2 . . 5.020 4.332 4.049 4.813 . 0 0 "[ . 1 . 2]" 1
318 1 61 HIS HB3 1 63 VAL H . . 5.290 3.513 2.759 4.274 . 0 0 "[ . 1 . 2]" 1
319 1 61 HIS HB3 1 63 VAL MG2 . . 4.860 2.640 2.244 3.612 . 0 0 "[ . 1 . 2]" 1
320 1 62 GLY H 1 63 VAL H . . 4.300 2.735 2.533 2.959 . 0 0 "[ . 1 . 2]" 1
321 1 62 GLY H 1 63 VAL MG2 . . 5.500 4.015 3.502 4.551 . 0 0 "[ . 1 . 2]" 1
322 1 62 GLY HA2 1 63 VAL MG2 . . 5.500 4.497 4.124 4.752 . 0 0 "[ . 1 . 2]" 1
323 1 63 VAL H 1 63 VAL HB . . 4.020 2.947 2.294 3.963 . 0 0 "[ . 1 . 2]" 1
324 1 63 VAL H 1 63 VAL MG2 . . 4.200 2.715 2.287 3.255 . 0 0 "[ . 1 . 2]" 1
325 1 63 VAL H 1 64 ASP H . . 5.360 4.436 4.134 4.635 . 0 0 "[ . 1 . 2]" 1
326 1 63 VAL HB 1 64 ASP H . . 5.500 3.609 1.774 4.528 . 0 0 "[ . 1 . 2]" 1
327 1 63 VAL MG1 1 64 ASP H . . 4.720 2.859 2.084 3.708 . 0 0 "[ . 1 . 2]" 1
328 1 63 VAL MG1 1 64 ASP HA . . 5.500 4.280 3.316 5.540 0.040 9 0 "[ . 1 . 2]" 1
329 1 64 ASP HB2 1 83 ILE MG . . 5.500 5.426 4.320 5.549 0.049 17 0 "[ . 1 . 2]" 1
330 1 66 PRO HA 1 67 LEU MD1 . . 5.500 5.052 3.330 5.539 0.039 1 0 "[ . 1 . 2]" 1
331 1 66 PRO HA 1 67 LEU MD2 . . 5.500 4.256 2.780 5.505 0.005 15 0 "[ . 1 . 2]" 1
332 1 66 PRO HA 1 68 ARG H . . 5.500 4.044 3.756 4.280 . 0 0 "[ . 1 . 2]" 1
333 1 66 PRO HB3 1 68 ARG H . . 4.760 3.893 3.330 4.595 . 0 0 "[ . 1 . 2]" 1
334 1 66 PRO HG2 1 69 CYS H . . 5.050 3.487 1.924 4.497 . 0 0 "[ . 1 . 2]" 1
335 1 66 PRO HG2 1 69 CYS HB3 . . 4.970 3.800 2.272 4.978 0.008 17 0 "[ . 1 . 2]" 1
336 1 67 LEU H 1 67 LEU MD2 . . 5.500 3.033 1.838 3.916 . 0 0 "[ . 1 . 2]" 1
337 1 67 LEU H 1 70 LEU HB2 . . 5.250 5.013 4.528 5.250 0.000 5 0 "[ . 1 . 2]" 1
338 1 67 LEU H 1 70 LEU MD2 . . 5.500 5.085 4.447 5.532 0.032 4 0 "[ . 1 . 2]" 1
339 1 67 LEU HA 1 70 LEU H . . 5.500 3.238 2.970 3.547 . 0 0 "[ . 1 . 2]" 1
340 1 67 LEU HA 1 70 LEU HB2 . . 3.600 2.802 2.061 3.268 . 0 0 "[ . 1 . 2]" 1
341 1 67 LEU HA 1 70 LEU HB3 . . 5.320 2.455 2.107 4.152 . 0 0 "[ . 1 . 2]" 1
342 1 67 LEU MD1 1 70 LEU MD2 . . 5.500 3.950 2.102 5.503 0.003 6 0 "[ . 1 . 2]" 1
343 1 68 ARG H 1 68 ARG HG2 . . 4.550 3.774 2.108 4.560 0.010 12 0 "[ . 1 . 2]" 1
344 1 68 ARG H 1 69 CYS H . . 5.170 2.841 2.617 3.246 . 0 0 "[ . 1 . 2]" 1
345 1 68 ARG H 1 70 LEU H . . 5.500 4.100 4.008 4.387 . 0 0 "[ . 1 . 2]" 1
346 1 68 ARG H 1 70 LEU HB2 . . 5.450 5.366 4.953 5.495 0.045 7 0 "[ . 1 . 2]" 1
347 1 68 ARG HA 1 68 ARG HD3 . . 5.500 4.335 3.190 4.786 . 0 0 "[ . 1 . 2]" 1
348 1 68 ARG HB2 1 68 ARG HD2 . . 3.940 3.149 2.333 3.786 . 0 0 "[ . 1 . 2]" 1
349 1 68 ARG HB2 1 68 ARG HD3 . . 2.700 2.600 2.339 2.771 0.071 3 0 "[ . 1 . 2]" 1
350 1 68 ARG HB3 1 69 CYS H . . 5.360 3.225 2.336 4.202 . 0 0 "[ . 1 . 2]" 1
351 1 68 ARG HG3 1 69 CYS H . . 5.500 4.174 2.127 5.296 . 0 0 "[ . 1 . 2]" 1
352 1 69 CYS H 1 70 LEU H . . 4.700 2.657 2.452 2.836 . 0 0 "[ . 1 . 2]" 1
353 1 69 CYS H 1 70 LEU HB2 . . 4.940 4.720 4.474 4.958 0.018 16 0 "[ . 1 . 2]" 1
354 1 69 CYS H 1 72 GLU QG . . 5.500 4.365 4.030 4.659 . 0 0 "[ . 1 . 2]" 1
355 1 69 CYS HA 1 71 TYR H . . 4.950 4.292 3.800 4.558 . 0 0 "[ . 1 . 2]" 1
356 1 69 CYS HA 1 72 GLU HB2 . . 5.250 4.957 2.693 5.235 . 0 0 "[ . 1 . 2]" 1
357 1 69 CYS HA 1 83 ILE MD . . 5.500 4.802 4.438 5.284 . 0 0 "[ . 1 . 2]" 1
358 1 69 CYS HB2 1 70 LEU H . . 5.230 3.500 2.628 4.154 . 0 0 "[ . 1 . 2]" 1
359 1 69 CYS HB2 1 72 GLU QG . . 4.970 4.422 3.499 4.985 0.015 16 0 "[ . 1 . 2]" 1
360 1 69 CYS HB2 1 73 ALA MB . . 5.500 4.758 3.446 5.430 . 0 0 "[ . 1 . 2]" 1
361 1 69 CYS HB2 1 79 LEU MD1 . . 5.500 4.505 3.577 5.489 . 0 0 "[ . 1 . 2]" 1
362 1 69 CYS HB2 1 82 THR HB . . 4.490 4.382 3.611 4.554 0.064 18 0 "[ . 1 . 2]" 1
363 1 69 CYS HB2 1 82 THR MG . . 5.500 4.598 1.988 5.341 . 0 0 "[ . 1 . 2]" 1
364 1 69 CYS HB2 1 83 ILE HA . . 5.500 5.323 4.799 5.561 0.061 5 0 "[ . 1 . 2]" 1
365 1 69 CYS HB2 1 83 ILE HG13 . . 5.500 5.075 3.951 5.525 0.025 8 0 "[ . 1 . 2]" 1
366 1 69 CYS HB3 1 70 LEU H . . 5.450 3.427 2.511 4.165 . 0 0 "[ . 1 . 2]" 1
367 1 69 CYS HB3 1 79 LEU HG . . 5.500 4.434 3.231 5.139 . 0 0 "[ . 1 . 2]" 1
368 1 69 CYS HB3 1 79 LEU MD1 . . 5.500 4.327 3.482 5.123 . 0 0 "[ . 1 . 2]" 1
369 1 70 LEU H 1 70 LEU MD2 . . 5.500 3.944 2.441 4.254 . 0 0 "[ . 1 . 2]" 1
370 1 70 LEU H 1 71 TYR H . . 5.340 2.799 2.635 2.946 . 0 0 "[ . 1 . 2]" 1
371 1 70 LEU H 1 71 TYR HB3 . . 5.500 4.988 4.602 5.466 . 0 0 "[ . 1 . 2]" 1
372 1 70 LEU H 1 72 GLU QG . . 4.790 4.791 4.681 4.830 0.040 8 0 "[ . 1 . 2]" 1
373 1 70 LEU H 1 79 LEU MD1 . . 4.910 4.003 3.609 4.338 . 0 0 "[ . 1 . 2]" 1
374 1 70 LEU HA 1 73 ALA H . . 4.990 3.834 3.612 4.080 . 0 0 "[ . 1 . 2]" 1
375 1 70 LEU HA 1 74 PRO HD3 . . 5.500 4.414 3.479 5.024 . 0 0 "[ . 1 . 2]" 1
376 1 70 LEU HA 1 79 LEU MD1 . . 4.510 2.611 2.323 3.059 . 0 0 "[ . 1 . 2]" 1
377 1 70 LEU HB2 1 71 TYR H . . 5.300 3.747 2.818 4.062 . 0 0 "[ . 1 . 2]" 1
378 1 70 LEU HB2 1 72 GLU H . . 5.860 5.853 5.366 5.925 0.065 15 0 "[ . 1 . 2]" 1
379 1 70 LEU HB3 1 71 TYR H . . 5.500 2.826 2.550 4.002 . 0 0 "[ . 1 . 2]" 1
380 1 70 LEU HB3 1 79 LEU MD1 . . 4.660 4.659 4.468 4.711 0.051 10 0 "[ . 1 . 2]" 1
381 1 70 LEU HG 1 71 TYR H . . 5.500 4.336 3.726 5.153 . 0 0 "[ . 1 . 2]" 1
382 1 70 LEU MD1 1 74 PRO HB3 . . 4.590 3.131 2.356 4.615 0.025 1 0 "[ . 1 . 2]" 1
383 1 70 LEU MD2 1 71 TYR H . . 5.500 4.576 4.299 4.915 . 0 0 "[ . 1 . 2]" 1
384 1 70 LEU MD2 1 74 PRO HB3 . . 4.990 4.853 3.302 5.009 0.019 8 0 "[ . 1 . 2]" 1
385 1 71 TYR H 1 72 GLU H . . 5.110 2.694 2.465 2.820 . 0 0 "[ . 1 . 2]" 1
386 1 71 TYR H 1 72 GLU QG . . 5.500 4.359 4.016 4.590 . 0 0 "[ . 1 . 2]" 1
387 1 71 TYR H 1 79 LEU MD1 . . 5.500 5.462 5.304 5.559 0.059 1 0 "[ . 1 . 2]" 1
388 1 71 TYR HA 1 74 PRO HD3 . . 5.500 3.924 3.273 4.481 . 0 0 "[ . 1 . 2]" 1
389 1 71 TYR HB2 1 72 GLU H . . 5.500 4.003 3.720 4.127 . 0 0 "[ . 1 . 2]" 1
390 1 71 TYR HB3 1 72 GLU H . . 5.500 2.741 2.525 2.940 . 0 0 "[ . 1 . 2]" 1
391 1 71 TYR HB3 1 72 GLU QG . . 5.100 4.466 3.500 4.919 . 0 0 "[ . 1 . 2]" 1
392 1 72 GLU H 1 72 GLU HG2 . . 5.400 2.354 2.206 2.621 . 0 0 "[ . 1 . 2]" 1
393 1 72 GLU H 1 73 ALA H . . 4.300 2.559 2.409 2.734 . 0 0 "[ . 1 . 2]" 1
394 1 72 GLU H 1 73 ALA MB . . 5.500 4.389 4.171 4.683 . 0 0 "[ . 1 . 2]" 1
395 1 72 GLU HA 1 74 PRO HD3 . . 5.120 4.204 3.827 4.627 . 0 0 "[ . 1 . 2]" 1
396 1 72 GLU HB2 1 73 ALA H . . 5.500 4.102 2.587 4.358 . 0 0 "[ . 1 . 2]" 1
397 1 72 GLU HB3 1 73 ALA H . . 4.670 4.166 3.798 4.348 . 0 0 "[ . 1 . 2]" 1
398 1 72 GLU QG 1 74 PRO HD3 . . 5.370 5.082 4.727 5.432 0.062 16 0 "[ . 1 . 2]" 1
399 1 73 ALA H 1 74 PRO HD3 . . 5.500 2.947 2.265 3.491 . 0 0 "[ . 1 . 2]" 1
400 1 73 ALA H 1 79 LEU MD1 . . 5.500 4.566 4.246 5.029 . 0 0 "[ . 1 . 2]" 1
401 1 73 ALA HA 1 75 THR H . . 5.500 3.337 3.144 3.522 . 0 0 "[ . 1 . 2]" 1
402 1 73 ALA MB 1 74 PRO HD3 . . 5.500 4.245 4.129 4.337 . 0 0 "[ . 1 . 2]" 1
403 1 73 ALA MB 1 75 THR H . . 5.500 3.744 3.444 4.068 . 0 0 "[ . 1 . 2]" 1
404 1 73 ALA MB 1 78 ARG HD3 . . 5.500 4.251 2.825 5.529 0.029 19 0 "[ . 1 . 2]" 1
405 1 74 PRO HD2 1 75 THR MG . . 5.500 4.878 3.846 5.512 0.012 10 0 "[ . 1 . 2]" 1
406 1 74 PRO HG2 1 75 THR MG . . 4.360 3.875 2.428 4.433 0.073 17 0 "[ . 1 . 2]" 1
407 1 74 PRO QG 1 75 THR H . . 5.500 3.049 2.384 3.597 . 0 0 "[ . 1 . 2]" 1
408 1 75 THR H 1 75 THR MG . . 4.370 3.273 2.526 3.767 . 0 0 "[ . 1 . 2]" 1
409 1 75 THR H 1 78 ARG H . . 5.500 4.801 4.496 5.212 . 0 0 "[ . 1 . 2]" 1
410 1 75 THR H 1 78 ARG HB2 . . 5.060 3.853 3.041 5.019 . 0 0 "[ . 1 . 2]" 1
411 1 75 THR H 1 78 ARG HD3 . . 5.500 4.537 3.161 5.579 0.079 19 0 "[ . 1 . 2]" 1
412 1 75 THR H 1 78 ARG QG . . 5.500 4.948 4.067 5.510 0.010 11 0 "[ . 1 . 2]" 1
413 1 75 THR H 1 79 LEU H . . 4.780 4.090 3.916 4.497 . 0 0 "[ . 1 . 2]" 1
414 1 75 THR HB 1 77 ALA H . . 5.500 3.754 3.014 4.504 . 0 0 "[ . 1 . 2]" 1
415 1 75 THR HB 1 77 ALA MB . . 5.190 4.240 2.971 4.808 . 0 0 "[ . 1 . 2]" 1
416 1 75 THR HB 1 78 ARG HB3 . . 5.090 4.512 3.590 5.126 0.036 11 0 "[ . 1 . 2]" 1
417 1 75 THR HB 1 78 ARG HD3 . . 4.650 3.675 2.278 4.709 0.059 18 0 "[ . 1 . 2]" 1
418 1 75 THR MG 1 76 VAL H . . 5.500 3.203 2.422 3.852 . 0 0 "[ . 1 . 2]" 1
419 1 75 THR MG 1 77 ALA H . . 5.500 4.305 3.315 5.316 . 0 0 "[ . 1 . 2]" 1
420 1 76 VAL H 1 77 ALA H . . 5.300 3.147 2.890 3.366 . 0 0 "[ . 1 . 2]" 1
421 1 76 VAL H 1 77 ALA MB . . 5.500 4.778 4.452 4.970 . 0 0 "[ . 1 . 2]" 1
422 1 76 VAL HA 1 78 ARG H . . 4.920 4.444 4.196 4.860 . 0 0 "[ . 1 . 2]" 1
423 1 76 VAL HA 1 79 LEU H . . 5.500 3.507 3.197 3.844 . 0 0 "[ . 1 . 2]" 1
424 1 76 VAL HA 1 79 LEU HB2 . . 5.500 3.111 2.700 3.468 . 0 0 "[ . 1 . 2]" 1
425 1 76 VAL HA 1 79 LEU MD1 . . 3.930 3.687 3.378 3.951 0.021 1 0 "[ . 1 . 2]" 1
426 1 76 VAL HA 1 79 LEU MD2 . . 5.270 3.269 2.438 3.730 . 0 0 "[ . 1 . 2]" 1
427 1 76 VAL HA 1 80 ALA H . . 5.500 3.718 3.500 3.971 . 0 0 "[ . 1 . 2]" 1
428 1 76 VAL HA 1 80 ALA MB . . 5.210 4.480 4.228 4.786 . 0 0 "[ . 1 . 2]" 1
429 1 76 VAL HB 1 77 ALA H . . 4.850 3.505 2.576 4.230 . 0 0 "[ . 1 . 2]" 1
430 1 76 VAL MG1 1 77 ALA H . . 5.500 3.611 2.241 4.372 . 0 0 "[ . 1 . 2]" 1
431 1 76 VAL MG2 1 77 ALA H . . 5.500 3.348 2.337 4.056 . 0 0 "[ . 1 . 2]" 1
432 1 76 VAL MG2 1 77 ALA MB . . 5.500 4.181 3.101 5.146 . 0 0 "[ . 1 . 2]" 1
433 1 76 VAL MG2 1 79 LEU MD2 . . 5.500 4.311 2.934 5.501 0.001 13 0 "[ . 1 . 2]" 1
434 1 76 VAL MG2 1 80 ALA H . . 5.500 5.033 3.916 5.535 0.035 19 0 "[ . 1 . 2]" 1
435 1 77 ALA H 1 78 ARG H . . 5.120 2.622 2.402 2.863 . 0 0 "[ . 1 . 2]" 1
436 1 77 ALA HA 1 79 LEU H . . 5.500 4.595 4.320 4.870 . 0 0 "[ . 1 . 2]" 1
437 1 77 ALA MB 1 78 ARG H . . 5.070 2.618 2.332 2.912 . 0 0 "[ . 1 . 2]" 1
438 1 77 ALA MB 1 78 ARG HD3 . . 5.500 5.014 2.794 5.536 0.036 15 0 "[ . 1 . 2]" 1
439 1 78 ARG H 1 78 ARG HG2 . . 5.500 3.951 3.090 4.594 . 0 0 "[ . 1 . 2]" 1
440 1 78 ARG H 1 79 LEU H . . 4.640 2.514 2.385 2.796 . 0 0 "[ . 1 . 2]" 1
441 1 78 ARG H 1 79 LEU HB2 . . 5.400 4.661 4.396 4.989 . 0 0 "[ . 1 . 2]" 1
442 1 78 ARG H 1 79 LEU HB3 . . 5.500 4.577 4.153 4.913 . 0 0 "[ . 1 . 2]" 1
443 1 78 ARG HA 1 78 ARG HD3 . . 5.500 4.416 3.735 4.748 . 0 0 "[ . 1 . 2]" 1
444 1 78 ARG HA 1 80 ALA MB . . 5.500 4.902 4.697 5.392 . 0 0 "[ . 1 . 2]" 1
445 1 78 ARG HA 1 81 GLU H . . 5.020 3.249 2.913 3.638 . 0 0 "[ . 1 . 2]" 1
446 1 78 ARG HA 1 81 GLU QG . . 5.500 4.008 2.859 4.954 . 0 0 "[ . 1 . 2]" 1
447 1 78 ARG HB3 1 79 LEU HA . . 4.860 4.585 4.328 4.831 . 0 0 "[ . 1 . 2]" 1
448 1 79 LEU H 1 79 LEU MD1 . . 5.500 4.125 3.903 4.231 . 0 0 "[ . 1 . 2]" 1
449 1 79 LEU H 1 79 LEU MD2 . . 5.500 4.232 4.087 4.351 . 0 0 "[ . 1 . 2]" 1
450 1 79 LEU H 1 80 ALA H . . 4.420 2.912 2.782 3.074 . 0 0 "[ . 1 . 2]" 1
451 1 79 LEU HA 1 82 THR H . . 5.030 3.560 3.249 3.924 . 0 0 "[ . 1 . 2]" 1
452 1 79 LEU HA 1 82 THR HB . . 4.850 4.718 4.314 4.879 0.029 7 0 "[ . 1 . 2]" 1
453 1 79 LEU HA 1 83 ILE HG12 . . 4.220 3.855 3.389 4.199 . 0 0 "[ . 1 . 2]" 1
454 1 79 LEU HB2 1 80 ALA H . . 4.920 3.701 3.572 3.819 . 0 0 "[ . 1 . 2]" 1
455 1 79 LEU HB2 1 80 ALA HA . . 5.700 5.690 5.602 5.735 0.035 18 0 "[ . 1 . 2]" 1
456 1 79 LEU HB2 1 81 GLU H . . 5.700 5.730 5.684 5.766 0.066 9 0 "[ . 1 . 2]" 1
457 1 79 LEU HB3 1 79 LEU HG . . 2.970 2.933 2.683 3.002 0.032 3 0 "[ . 1 . 2]" 1
458 1 79 LEU HB3 1 79 LEU MD1 . . 3.330 2.862 2.648 3.140 . 0 0 "[ . 1 . 2]" 1
459 1 79 LEU HG 1 83 ILE HG12 . . 3.590 3.014 2.436 3.496 . 0 0 "[ . 1 . 2]" 1
460 1 79 LEU HG 1 83 ILE MD . . 5.070 3.691 3.039 4.433 . 0 0 "[ . 1 . 2]" 1
461 1 79 LEU MD2 1 80 ALA H . . 4.820 3.105 2.959 3.506 . 0 0 "[ . 1 . 2]" 1
462 1 79 LEU MD2 1 80 ALA HA . . 4.410 3.160 2.870 3.863 . 0 0 "[ . 1 . 2]" 1
463 1 79 LEU MD2 1 80 ALA MB . . 3.500 3.500 3.339 3.530 0.030 20 0 "[ . 1 . 2]" 1
464 1 80 ALA H 1 81 GLU H . . 4.390 2.879 2.718 2.955 . 0 0 "[ . 1 . 2]" 1
465 1 80 ALA H 1 83 ILE HB . . 5.500 5.166 4.681 5.426 . 0 0 "[ . 1 . 2]" 1
466 1 80 ALA HA 1 82 THR H . . 5.340 4.610 4.413 4.860 . 0 0 "[ . 1 . 2]" 1
467 1 80 ALA HA 1 83 ILE HB . . 5.500 2.802 2.419 3.115 . 0 0 "[ . 1 . 2]" 1
468 1 80 ALA HA 1 84 VAL H . . 4.730 3.911 3.439 4.167 . 0 0 "[ . 1 . 2]" 1
469 1 80 ALA HA 1 84 VAL MG2 . . 4.810 3.767 3.060 4.195 . 0 0 "[ . 1 . 2]" 1
470 1 80 ALA MB 1 81 GLU H . . 4.640 2.626 2.465 2.820 . 0 0 "[ . 1 . 2]" 1
471 1 80 ALA MB 1 81 GLU HA . . 4.680 3.979 3.743 4.140 . 0 0 "[ . 1 . 2]" 1
472 1 80 ALA MB 1 81 GLU HG3 . . 5.500 4.812 3.290 5.543 0.043 20 0 "[ . 1 . 2]" 1
473 1 81 GLU H 1 81 GLU QG . . 4.840 3.267 2.440 3.987 . 0 0 "[ . 1 . 2]" 1
474 1 81 GLU H 1 82 THR H . . 4.350 2.823 2.658 2.957 . 0 0 "[ . 1 . 2]" 1
475 1 81 GLU H 1 82 THR MG . . 4.580 4.550 4.167 4.613 0.033 8 0 "[ . 1 . 2]" 1
476 1 81 GLU HA 1 84 VAL HB . . 4.600 2.869 2.345 3.493 . 0 0 "[ . 1 . 2]" 1
477 1 81 GLU HA 1 84 VAL MG1 . . 4.720 4.173 3.735 4.722 0.002 12 0 "[ . 1 . 2]" 1
478 1 81 GLU HA 1 84 VAL MG2 . . 4.380 3.762 3.236 4.389 0.009 12 0 "[ . 1 . 2]" 1
479 1 81 GLU HB2 1 81 GLU HG3 . . 2.450 2.430 2.293 2.498 0.048 19 0 "[ . 1 . 2]" 1
480 1 81 GLU HB2 1 81 GLU QG . . 2.400 2.318 2.166 2.385 . 0 0 "[ . 1 . 2]" 1
481 1 81 GLU HB2 1 82 THR H . . 4.000 3.355 2.530 4.020 0.020 2 0 "[ . 1 . 2]" 1
482 1 81 GLU HB2 1 82 THR MG . . 5.380 4.427 3.344 5.363 . 0 0 "[ . 1 . 2]" 1
483 1 82 THR H 1 82 THR HB . . 4.140 3.604 2.738 3.784 . 0 0 "[ . 1 . 2]" 1
484 1 82 THR H 1 86 LEU MD1 . . 5.500 5.173 4.538 5.512 0.012 8 0 "[ . 1 . 2]" 1
485 1 82 THR HA 1 85 ARG HG3 . . 4.880 4.010 2.302 4.927 0.047 3 0 "[ . 1 . 2]" 1
486 1 82 THR HA 1 85 ARG QB . . 4.820 3.162 2.192 4.269 . 0 0 "[ . 1 . 2]" 1
487 1 82 THR HA 1 86 LEU MD2 . . 4.870 4.681 4.115 4.882 0.012 11 0 "[ . 1 . 2]" 1
488 1 82 THR HB 1 83 ILE HG12 . . 5.410 4.676 3.992 5.413 0.003 18 0 "[ . 1 . 2]" 1
489 1 82 THR HB 1 86 LEU H . . 5.450 4.752 4.282 5.442 . 0 0 "[ . 1 . 2]" 1
490 1 82 THR HB 1 86 LEU MD1 . . 5.500 2.523 2.263 3.188 . 0 0 "[ . 1 . 2]" 1
491 1 82 THR MG 1 83 ILE H . . 4.940 3.896 2.343 4.219 . 0 0 "[ . 1 . 2]" 1
492 1 82 THR MG 1 86 LEU MD1 . . 5.260 3.329 2.503 4.072 . 0 0 "[ . 1 . 2]" 1
493 1 83 ILE H 1 83 ILE HG12 . . 5.500 2.311 2.169 2.549 . 0 0 "[ . 1 . 2]" 1
494 1 83 ILE H 1 86 LEU MD1 . . 5.420 4.726 4.112 5.427 0.007 15 0 "[ . 1 . 2]" 1
495 1 83 ILE HA 1 83 ILE HG12 . . 4.070 3.126 2.738 3.472 . 0 0 "[ . 1 . 2]" 1
496 1 83 ILE HA 1 86 LEU H . . 4.670 3.760 3.098 4.088 . 0 0 "[ . 1 . 2]" 1
497 1 83 ILE HA 1 86 LEU MD1 . . 5.450 4.117 2.828 5.380 . 0 0 "[ . 1 . 2]" 1
498 1 83 ILE HA 1 87 ALA H . . 5.490 3.903 2.780 5.057 . 0 0 "[ . 1 . 2]" 1
499 1 83 ILE HB 1 84 VAL MG2 . . 5.500 3.670 3.290 4.075 . 0 0 "[ . 1 . 2]" 1
500 1 83 ILE MD 1 84 VAL H . . 5.500 4.837 4.638 5.002 . 0 0 "[ . 1 . 2]" 1
501 1 83 ILE MD 1 86 LEU H . . 5.500 5.080 4.378 5.506 0.006 13 0 "[ . 1 . 2]" 1
502 1 84 VAL H 1 84 VAL HB . . 3.920 2.415 2.329 2.543 . 0 0 "[ . 1 . 2]" 1
503 1 84 VAL H 1 84 VAL MG1 . . 4.200 3.801 3.759 3.853 . 0 0 "[ . 1 . 2]" 1
504 1 84 VAL HA 1 87 ALA H . . 5.360 3.923 3.474 5.122 . 0 0 "[ . 1 . 2]" 1
505 1 84 VAL HB 1 85 ARG H . . 4.700 2.801 2.486 3.009 . 0 0 "[ . 1 . 2]" 1
506 1 84 VAL MG1 1 85 ARG H . . 5.500 3.353 2.919 3.598 . 0 0 "[ . 1 . 2]" 1
507 1 84 VAL MG1 1 85 ARG HA . . 4.450 3.407 3.002 3.779 . 0 0 "[ . 1 . 2]" 1
508 1 84 VAL MG2 1 85 ARG H . . 5.170 4.097 3.903 4.207 . 0 0 "[ . 1 . 2]" 1
509 1 85 ARG HA 1 87 ALA H . . 5.500 4.314 3.346 5.121 . 0 0 "[ . 1 . 2]" 1
510 1 85 ARG HD3 1 86 LEU MD1 . . 5.500 5.238 4.548 5.557 0.057 6 0 "[ . 1 . 2]" 1
511 1 85 ARG HG3 1 86 LEU H . . 5.500 3.368 2.524 4.123 . 0 0 "[ . 1 . 2]" 1
512 1 85 ARG HG3 1 86 LEU HA . . 4.830 3.845 3.392 4.387 . 0 0 "[ . 1 . 2]" 1
513 1 85 ARG HG3 1 86 LEU HG . . 3.350 2.787 2.183 3.398 0.048 1 0 "[ . 1 . 2]" 1
514 1 85 ARG HG3 1 86 LEU MD1 . . 4.620 3.640 2.330 4.471 . 0 0 "[ . 1 . 2]" 1
515 1 85 ARG HG3 1 86 LEU MD2 . . 5.080 3.388 2.181 4.714 . 0 0 "[ . 1 . 2]" 1
516 1 85 ARG QG 1 86 LEU H . . 5.500 3.094 2.505 3.949 . 0 0 "[ . 1 . 2]" 1
517 1 86 LEU H 1 86 LEU HG . . 5.500 2.806 2.355 3.698 . 0 0 "[ . 1 . 2]" 1
518 1 86 LEU H 1 86 LEU MD1 . . 4.730 3.229 2.242 3.752 . 0 0 "[ . 1 . 2]" 1
519 1 86 LEU H 1 87 ALA H . . 4.500 2.483 2.178 2.823 . 0 0 "[ . 1 . 2]" 1
520 1 86 LEU HA 1 86 LEU MD1 . . 4.120 3.745 3.201 3.920 . 0 0 "[ . 1 . 2]" 1
521 1 86 LEU HA 1 86 LEU MD2 . . 4.160 2.565 2.103 3.606 . 0 0 "[ . 1 . 2]" 1
522 1 89 PRO HA 1 90 ALA H . . 3.650 2.685 2.079 3.642 . 0 0 "[ . 1 . 2]" 1
523 1 89 PRO HB2 1 90 ALA H . . 4.530 3.572 2.231 4.501 . 0 0 "[ . 1 . 2]" 1
524 1 89 PRO HD2 1 90 ALA H . . 5.500 4.537 2.817 5.532 0.032 12 0 "[ . 1 . 2]" 1
525 1 90 ALA H 1 91 PRO HD2 . . 5.500 4.114 3.053 5.490 . 0 0 "[ . 1 . 2]" 1
526 1 90 ALA H 1 91 PRO HG3 . . 5.500 5.022 4.154 5.541 0.041 15 0 "[ . 1 . 2]" 1
527 1 90 ALA HA 1 91 PRO HD2 . . 3.210 2.576 2.223 3.156 . 0 0 "[ . 1 . 2]" 1
528 1 90 ALA HA 1 91 PRO HD3 . . 3.110 2.635 1.988 3.162 0.052 12 0 "[ . 1 . 2]" 1
529 1 90 ALA HA 1 91 PRO QG . . 4.650 4.106 3.822 4.362 . 0 0 "[ . 1 . 2]" 1
530 1 90 ALA MB 1 91 PRO HD2 . . 5.290 3.902 3.025 4.546 . 0 0 "[ . 1 . 2]" 1
531 1 90 ALA MB 1 91 PRO HD3 . . 5.500 3.952 3.417 4.253 . 0 0 "[ . 1 . 2]" 1
532 1 90 ALA MB 1 91 PRO QG . . 5.170 4.958 4.491 5.176 0.006 16 0 "[ . 1 . 2]" 1
533 1 92 SER HA 1 93 GLY H . . 3.520 2.582 2.155 3.544 0.024 6 0 "[ . 1 . 2]" 1
534 1 93 GLY H 1 94 ASP HA . . 4.740 4.671 4.282 4.809 0.069 1 0 "[ . 1 . 2]" 1
535 1 94 ASP HA 1 95 GLN HA . . 4.620 4.482 4.305 4.651 0.031 20 0 "[ . 1 . 2]" 1
536 1 94 ASP HA 1 95 GLN HG3 . . 5.360 4.575 3.265 5.412 0.052 7 0 "[ . 1 . 2]" 1
537 1 94 ASP HB3 1 95 GLN H . . 4.930 3.297 2.441 4.398 . 0 0 "[ . 1 . 2]" 1
538 1 95 GLN H 1 95 GLN HB2 . . 4.050 3.456 2.371 4.016 . 0 0 "[ . 1 . 2]" 1
539 1 95 GLN H 1 95 GLN HB3 . . 4.130 3.410 2.761 3.858 . 0 0 "[ . 1 . 2]" 1
540 1 95 GLN H 1 95 GLN HE22 . . 5.570 5.047 3.296 5.614 0.044 8 0 "[ . 1 . 2]" 1
541 1 95 GLN H 1 95 GLN HG2 . . 4.840 3.333 1.944 4.434 . 0 0 "[ . 1 . 2]" 1
542 1 95 GLN HA 1 95 GLN HE22 . . 5.900 5.521 3.266 5.973 0.073 14 0 "[ . 1 . 2]" 1
543 1 95 GLN HA 1 95 GLN HG2 . . 4.240 3.619 2.391 4.258 0.018 16 0 "[ . 1 . 2]" 1
544 1 95 GLN HB3 1 95 GLN HG2 . . 3.010 2.553 2.211 3.041 0.031 13 0 "[ . 1 . 2]" 1
545 1 95 GLN HB3 1 96 ASP H . . 5.500 3.698 2.637 4.399 . 0 0 "[ . 1 . 2]" 1
546 1 95 GLN HG3 1 96 ASP H . . 5.500 4.632 3.172 5.503 0.003 8 0 "[ . 1 . 2]" 1
547 1 96 ASP HA 1 97 ASP H . . 3.480 2.258 2.103 2.664 . 0 0 "[ . 1 . 2]" 1
548 1 96 ASP HA 1 97 ASP HA . . 5.480 4.488 4.391 4.617 . 0 0 "[ . 1 . 2]" 1
549 1 97 ASP H 1 98 ALA H . . 2.400 2.253 1.818 2.463 0.063 18 0 "[ . 1 . 2]" 1
550 1 97 ASP H 1 98 ALA MB . . 5.500 4.182 3.478 4.803 . 0 0 "[ . 1 . 2]" 1
551 1 97 ASP HB3 1 98 ALA MB . . 5.500 4.938 3.586 5.546 0.046 9 0 "[ . 1 . 2]" 1
552 1 98 ALA HA 1 99 SER H . . 3.510 2.656 2.131 3.406 . 0 0 "[ . 1 . 2]" 1
553 1 98 ALA MB 1 99 SER H . . 4.890 3.071 1.980 3.776 . 0 0 "[ . 1 . 2]" 1
554 1 99 SER H 1 99 SER HB2 . . 3.910 2.807 2.329 3.919 0.009 9 0 "[ . 1 . 2]" 1
555 1 99 SER HB2 1 100 GLU H . . 4.780 3.664 2.410 4.343 . 0 0 "[ . 1 . 2]" 1
556 1 99 SER HB3 1 100 GLU H . . 5.500 2.894 2.064 4.293 . 0 0 "[ . 1 . 2]" 1
557 1 99 SER HB3 1 100 GLU HG2 . . 4.670 4.251 2.552 4.733 0.063 8 0 "[ . 1 . 2]" 1
558 1 100 GLU H 1 100 GLU HB2 . . 4.190 3.582 2.561 3.973 . 0 0 "[ . 1 . 2]" 1
559 1 100 GLU H 1 101 TYR H . . 4.750 4.264 2.636 4.698 . 0 0 "[ . 1 . 2]" 1
560 1 100 GLU HB3 1 101 TYR H . . 4.550 3.916 2.036 4.487 . 0 0 "[ . 1 . 2]" 1
561 1 101 TYR HA 1 102 GLU H . . 3.460 2.549 2.102 3.483 0.023 8 0 "[ . 1 . 2]" 1
562 1 101 TYR HB3 1 102 GLU H . . 5.500 3.597 2.361 4.522 . 0 0 "[ . 1 . 2]" 1
563 1 102 GLU H 1 102 GLU HB3 . . 4.080 3.206 2.402 4.069 . 0 0 "[ . 1 . 2]" 1
564 1 102 GLU H 1 102 GLU HG2 . . 5.000 4.049 2.555 5.010 0.010 10 0 "[ . 1 . 2]" 1
565 1 102 GLU H 1 103 GLU H . . 5.500 4.194 2.747 4.663 . 0 0 "[ . 1 . 2]" 1
566 1 102 GLU HA 1 103 GLU H . . 3.330 2.360 2.113 3.392 0.062 19 0 "[ . 1 . 2]" 1
567 1 102 GLU HB2 1 103 GLU H . . 5.500 3.950 2.531 4.665 . 0 0 "[ . 1 . 2]" 1
568 1 102 GLU HG2 1 103 GLU H . . 5.500 4.120 2.385 5.148 . 0 0 "[ . 1 . 2]" 1
569 1 103 GLU H 1 103 GLU HB2 . . 3.660 2.815 2.177 3.668 0.008 9 0 "[ . 1 . 2]" 1
570 1 103 GLU H 1 103 GLU HG2 . . 4.780 4.267 2.274 4.778 . 0 0 "[ . 1 . 2]" 1
571 1 103 GLU H 1 103 GLU HG3 . . 4.870 4.122 2.488 4.768 . 0 0 "[ . 1 . 2]" 1
572 1 103 GLU H 1 104 GLY H . . 2.500 2.257 1.777 2.564 0.064 20 0 "[ . 1 . 2]" 1
573 1 103 GLU H 1 105 VAL H . . 5.210 4.189 3.147 5.227 0.017 15 0 "[ . 1 . 2]" 1
574 1 103 GLU HB3 1 104 GLY H . . 5.120 3.641 2.515 4.436 . 0 0 "[ . 1 . 2]" 1
575 1 104 GLY H 1 105 VAL H . . 5.240 2.823 1.856 3.673 . 0 0 "[ . 1 . 2]" 1
576 1 106 ILE H 1 106 ILE HB . . 3.960 3.174 2.332 3.852 . 0 0 "[ . 1 . 2]" 1
577 1 106 ILE H 1 106 ILE HG13 . . 5.210 4.167 2.913 4.777 . 0 0 "[ . 1 . 2]" 1
578 1 106 ILE H 1 107 ARG H . . 5.460 4.160 1.801 4.668 . 0 0 "[ . 1 . 2]" 1
579 1 106 ILE HB 1 107 ARG H . . 5.310 3.743 2.377 4.528 . 0 0 "[ . 1 . 2]" 1
580 1 106 ILE MD 1 107 ARG H . . 5.500 3.968 2.179 4.869 . 0 0 "[ . 1 . 2]" 1
581 1 106 ILE QG 1 106 ILE MG . . 3.150 2.297 2.087 2.420 . 0 0 "[ . 1 . 2]" 1
582 1 106 ILE MG 1 107 ARG H . . 5.180 3.681 3.195 4.280 . 0 0 "[ . 1 . 2]" 1
583 1 107 ARG H 1 107 ARG HG2 . . 5.000 3.797 2.361 4.825 . 0 0 "[ . 1 . 2]" 1
584 1 107 ARG H 1 107 ARG HG3 . . 4.380 3.458 2.209 4.453 0.073 8 0 "[ . 1 . 2]" 1
585 1 107 ARG HB2 1 107 ARG HG3 . . 3.000 2.494 2.374 3.012 0.012 16 0 "[ . 1 . 2]" 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 56
_Distance_constraint_stats_list.Viol_count 1115
_Distance_constraint_stats_list.Viol_total 4315.816
_Distance_constraint_stats_list.Viol_max 0.362
_Distance_constraint_stats_list.Viol_rms 0.0784
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1927
_Distance_constraint_stats_list.Viol_average_violations_only 0.1935
_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 20 ASP 9.214 0.336 20 0 "[ . 1 . 2]"
1 21 LEU 7.769 0.311 9 0 "[ . 1 . 2]"
1 22 THR 7.437 0.309 5 0 "[ . 1 . 2]"
1 23 ALA 10.838 0.334 1 0 "[ . 1 . 2]"
1 24 ILE 17.601 0.336 20 0 "[ . 1 . 2]"
1 25 TRP 14.569 0.315 9 0 "[ . 1 . 2]"
1 26 GLN 7.437 0.309 5 0 "[ . 1 . 2]"
1 27 ALA 10.838 0.334 1 0 "[ . 1 . 2]"
1 28 LEU 8.386 0.294 5 0 "[ . 1 . 2]"
1 29 PHE 6.801 0.315 9 0 "[ . 1 . 2]"
1 46 ASP 5.926 0.306 5 0 "[ . 1 . 2]"
1 47 SER 5.954 0.305 8 0 "[ . 1 . 2]"
1 48 GLN 9.190 0.325 12 0 "[ . 1 . 2]"
1 49 LEU 3.801 0.257 9 0 "[ . 1 . 2]"
1 50 GLY 14.136 0.317 20 0 "[ . 1 . 2]"
1 51 LEU 15.245 0.340 8 0 "[ . 1 . 2]"
1 52 ARG 15.959 0.330 19 0 "[ . 1 . 2]"
1 53 MET 11.712 0.295 10 0 "[ . 1 . 2]"
1 54 LEU 13.262 0.317 20 0 "[ . 1 . 2]"
1 55 ALA 18.412 0.344 5 0 "[ . 1 . 2]"
1 56 GLN 13.294 0.330 19 0 "[ . 1 . 2]"
1 57 LEU 7.910 0.295 10 0 "[ . 1 . 2]"
1 58 ARG 5.051 0.297 18 0 "[ . 1 . 2]"
1 59 GLU 9.121 0.344 5 0 "[ . 1 . 2]"
1 60 ARG 6.525 0.299 17 0 "[ . 1 . 2]"
1 66 PRO 10.044 0.362 3 0 "[ . 1 . 2]"
1 67 LEU 7.521 0.271 1 0 "[ . 1 . 2]"
1 68 ARG 9.340 0.327 9 0 "[ . 1 . 2]"
1 69 CYS 5.044 0.232 16 0 "[ . 1 . 2]"
1 70 LEU 10.044 0.362 3 0 "[ . 1 . 2]"
1 71 TYR 7.521 0.271 1 0 "[ . 1 . 2]"
1 72 GLU 9.340 0.327 9 0 "[ . 1 . 2]"
1 73 ALA 5.044 0.232 16 0 "[ . 1 . 2]"
1 76 VAL 7.539 0.309 15 0 "[ . 1 . 2]"
1 77 ALA 9.421 0.318 15 0 "[ . 1 . 2]"
1 78 ARG 8.765 0.344 3 0 "[ . 1 . 2]"
1 79 LEU 7.426 0.323 2 0 "[ . 1 . 2]"
1 80 ALA 16.692 0.314 16 0 "[ . 1 . 2]"
1 81 GLU 16.416 0.318 15 0 "[ . 1 . 2]"
1 82 THR 15.112 0.344 3 0 "[ . 1 . 2]"
1 83 ILE 7.426 0.323 2 0 "[ . 1 . 2]"
1 84 VAL 9.153 0.314 16 0 "[ . 1 . 2]"
1 85 ARG 6.995 0.303 11 0 "[ . 1 . 2]"
1 86 LEU 6.347 0.308 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 20 ASP O 1 24 ILE H . . 1.800 1.979 1.839 2.037 0.237 20 0 "[ . 1 . 2]" 2
2 1 20 ASP O 1 24 ILE N . . 2.700 2.981 2.853 3.036 0.336 20 0 "[ . 1 . 2]" 2
3 1 21 LEU O 1 25 TRP H . . 1.800 1.953 1.847 2.020 0.220 8 0 "[ . 1 . 2]" 2
4 1 21 LEU O 1 25 TRP N . . 2.700 2.936 2.844 3.011 0.311 9 0 "[ . 1 . 2]" 2
5 1 22 THR O 1 26 GLN H . . 1.800 1.938 1.852 2.018 0.218 2 0 "[ . 1 . 2]" 2
6 1 22 THR O 1 26 GLN N . . 2.700 2.934 2.858 3.009 0.309 5 0 "[ . 1 . 2]" 2
7 1 23 ALA O 1 27 ALA H . . 1.800 2.043 2.010 2.063 0.263 6 0 "[ . 1 . 2]" 2
8 1 23 ALA O 1 27 ALA N . . 2.700 2.999 2.939 3.034 0.334 1 0 "[ . 1 . 2]" 2
9 1 24 ILE O 1 28 LEU H . . 1.800 1.976 1.892 2.015 0.215 20 0 "[ . 1 . 2]" 2
10 1 24 ILE O 1 28 LEU N . . 2.700 2.944 2.869 2.994 0.294 5 0 "[ . 1 . 2]" 2
11 1 25 TRP O 1 29 PHE H . . 1.800 1.931 1.818 2.051 0.251 9 0 "[ . 1 . 2]" 2
12 1 25 TRP O 1 29 PHE N . . 2.700 2.909 2.812 3.015 0.315 9 0 "[ . 1 . 2]" 2
13 1 46 ASP O 1 50 GLY H . . 1.800 1.922 1.801 2.028 0.228 8 0 "[ . 1 . 2]" 2
14 1 46 ASP O 1 50 GLY N . . 2.700 2.875 2.777 3.006 0.306 5 0 "[ . 1 . 2]" 2
15 1 47 SER O 1 51 LEU H . . 1.800 1.900 1.818 2.002 0.202 6 0 "[ . 1 . 2]" 2
16 1 47 SER O 1 51 LEU N . . 2.700 2.898 2.782 3.005 0.305 8 0 "[ . 1 . 2]" 2
17 1 48 GLN O 1 52 ARG H . . 1.800 1.994 1.883 2.044 0.244 11 0 "[ . 1 . 2]" 2
18 1 48 GLN O 1 52 ARG N . . 2.700 2.966 2.869 3.025 0.325 12 0 "[ . 1 . 2]" 2
19 1 49 LEU O 1 53 MET H . . 1.800 1.861 1.779 1.986 0.186 9 0 "[ . 1 . 2]" 2
20 1 49 LEU O 1 53 MET N . . 2.700 2.828 2.724 2.957 0.257 9 0 "[ . 1 . 2]" 2
21 1 50 GLY O 1 54 LEU H . . 1.800 1.966 1.871 2.021 0.221 4 0 "[ . 1 . 2]" 2
22 1 50 GLY O 1 54 LEU N . . 2.700 2.945 2.830 3.017 0.317 20 0 "[ . 1 . 2]" 2
23 1 51 LEU O 1 55 ALA H . . 1.800 1.983 1.888 2.031 0.231 8 0 "[ . 1 . 2]" 2
24 1 51 LEU O 1 55 ALA N . . 2.700 2.981 2.853 3.040 0.340 8 0 "[ . 1 . 2]" 2
25 1 52 ARG O 1 56 GLN H . . 1.800 1.918 1.801 2.014 0.214 19 0 "[ . 1 . 2]" 2
26 1 52 ARG O 1 56 GLN N . . 2.700 2.920 2.792 3.030 0.330 19 0 "[ . 1 . 2]" 2
27 1 53 MET O 1 57 LEU H . . 1.800 1.968 1.847 2.043 0.243 2 0 "[ . 1 . 2]" 2
28 1 53 MET O 1 57 LEU N . . 2.700 2.928 2.815 2.995 0.295 10 0 "[ . 1 . 2]" 2
29 1 54 LEU O 1 58 ARG H . . 1.800 1.887 1.775 2.029 0.229 18 0 "[ . 1 . 2]" 2
30 1 54 LEU O 1 58 ARG N . . 2.700 2.864 2.737 2.997 0.297 18 0 "[ . 1 . 2]" 2
31 1 55 ALA O 1 59 GLU H . . 1.800 1.984 1.858 2.043 0.243 1 0 "[ . 1 . 2]" 2
32 1 55 ALA O 1 59 GLU N . . 2.700 2.972 2.867 3.044 0.344 5 0 "[ . 1 . 2]" 2
33 1 56 GLN O 1 60 ARG H . . 1.800 1.936 1.813 2.027 0.227 17 0 "[ . 1 . 2]" 2
34 1 56 GLN O 1 60 ARG N . . 2.700 2.890 2.816 2.999 0.299 17 0 "[ . 1 . 2]" 2
35 1 66 PRO O 1 70 LEU H . . 1.800 2.002 1.867 2.054 0.254 13 0 "[ . 1 . 2]" 2
36 1 66 PRO O 1 70 LEU N . . 2.700 3.000 2.879 3.062 0.362 3 0 "[ . 1 . 2]" 2
37 1 67 LEU O 1 71 TYR H . . 1.800 2.006 1.912 2.071 0.271 1 0 "[ . 1 . 2]" 2
38 1 67 LEU O 1 71 TYR N . . 2.700 2.870 2.751 2.959 0.259 4 0 "[ . 1 . 2]" 2
39 1 68 ARG O 1 72 GLU H . . 1.800 2.000 1.824 2.069 0.269 2 0 "[ . 1 . 2]" 2
40 1 68 ARG O 1 72 GLU N . . 2.700 2.967 2.831 3.027 0.327 9 0 "[ . 1 . 2]" 2
41 1 69 CYS O 1 73 ALA H . . 1.800 1.910 1.815 2.012 0.212 11 0 "[ . 1 . 2]" 2
42 1 69 CYS O 1 73 ALA N . . 2.700 2.843 2.780 2.932 0.232 16 0 "[ . 1 . 2]" 2
43 1 76 VAL O 1 80 ALA H . . 1.800 1.942 1.862 2.023 0.223 18 0 "[ . 1 . 2]" 2
44 1 76 VAL O 1 80 ALA N . . 2.700 2.935 2.866 3.009 0.309 15 0 "[ . 1 . 2]" 2
45 1 77 ALA O 1 81 GLU H . . 1.800 2.019 1.936 2.066 0.266 15 0 "[ . 1 . 2]" 2
46 1 77 ALA O 1 81 GLU N . . 2.700 2.952 2.875 3.018 0.318 15 0 "[ . 1 . 2]" 2
47 1 78 ARG O 1 82 THR H . . 1.800 1.985 1.902 2.057 0.257 11 0 "[ . 1 . 2]" 2
48 1 78 ARG O 1 82 THR N . . 2.700 2.954 2.860 3.044 0.344 3 0 "[ . 1 . 2]" 2
49 1 79 LEU O 1 83 ILE H . . 1.800 1.940 1.804 2.029 0.229 18 0 "[ . 1 . 2]" 2
50 1 79 LEU O 1 83 ILE N . . 2.700 2.931 2.807 3.023 0.323 2 0 "[ . 1 . 2]" 2
51 1 80 ALA O 1 84 VAL H . . 1.800 1.996 1.875 2.061 0.261 1 0 "[ . 1 . 2]" 2
52 1 80 ALA O 1 84 VAL N . . 2.700 2.962 2.837 3.014 0.314 16 0 "[ . 1 . 2]" 2
53 1 81 GLU O 1 85 ARG H . . 1.800 1.934 1.827 2.015 0.215 11 0 "[ . 1 . 2]" 2
54 1 81 GLU O 1 85 ARG N . . 2.700 2.916 2.805 3.003 0.303 11 0 "[ . 1 . 2]" 2
55 1 82 THR O 1 86 LEU H . . 1.800 1.926 1.799 2.023 0.223 11 0 "[ . 1 . 2]" 2
56 1 82 THR O 1 86 LEU N . . 2.700 2.892 2.805 3.008 0.308 2 0 "[ . 1 . 2]" 2
stop_
save_
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