NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647096 |
6obk   |
30592 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6obk
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 383
_Distance_constraint_stats_list.Viol_count 448
_Distance_constraint_stats_list.Viol_total 624.431
_Distance_constraint_stats_list.Viol_max 0.357
_Distance_constraint_stats_list.Viol_rms 0.0230
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0697
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.168 0.023 20 0 "[ . 1 . 2]"
1 5 HIS 0.168 0.023 20 0 "[ . 1 . 2]"
1 6 ILE 3.547 0.191 1 0 "[ . 1 . 2]"
1 7 LEU 3.277 0.191 1 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLN 0.185 0.069 1 0 "[ . 1 . 2]"
1 10 LYS 2.211 0.141 18 0 "[ . 1 . 2]"
1 11 GLU 1.143 0.141 9 0 "[ . 1 . 2]"
1 12 VAL 1.203 0.141 9 0 "[ . 1 . 2]"
1 13 LEU 3.035 0.353 17 0 "[ . 1 . 2]"
1 14 THR 0.482 0.077 18 0 "[ . 1 . 2]"
1 15 PRO 1.866 0.186 18 0 "[ . 1 . 2]"
1 16 ILE 2.092 0.228 18 0 "[ . 1 . 2]"
1 17 GLU 1.104 0.171 9 0 "[ . 1 . 2]"
1 18 TYR 1.784 0.097 19 0 "[ . 1 . 2]"
1 19 GLU 3.760 0.228 18 0 "[ . 1 . 2]"
1 20 HIS 0.244 0.170 19 0 "[ . 1 . 2]"
1 21 TYR 0.734 0.115 1 0 "[ . 1 . 2]"
1 22 VAL 1.217 0.141 18 0 "[ . 1 . 2]"
1 23 LYS 2.903 0.315 4 0 "[ . 1 . 2]"
1 24 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 3.794 0.264 19 0 "[ . 1 . 2]"
1 26 PHE 5.099 0.349 20 0 "[ . 1 . 2]"
1 27 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 3.289 0.264 19 0 "[ . 1 . 2]"
1 30 GLU 0.249 0.044 16 0 "[ . 1 . 2]"
1 32 THR 2.528 0.357 17 0 "[ . 1 . 2]"
1 33 LYS 3.869 0.357 17 0 "[ . 1 . 2]"
1 34 GLU 2.491 0.229 18 0 "[ . 1 . 2]"
1 35 LEU 0.540 0.098 16 0 "[ . 1 . 2]"
1 36 TYR 0.457 0.124 6 0 "[ . 1 . 2]"
1 37 ILE 0.640 0.067 17 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LEU 1.120 0.173 3 0 "[ . 1 . 2]"
1 40 SER 0.228 0.220 20 0 "[ . 1 . 2]"
1 42 ASP 0.233 0.220 20 0 "[ . 1 . 2]"
1 43 LEU 0.004 0.004 1 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 LYS H 1 4 GLU H . . 4.190 2.360 1.908 3.724 . 0 0 "[ . 1 . 2]" 1
2 1 3 LYS HA 1 6 ILE H . . 4.640 3.848 3.171 4.249 . 0 0 "[ . 1 . 2]" 1
3 1 3 LYS HA 1 6 ILE MD . . 4.010 3.588 2.270 3.859 . 0 0 "[ . 1 . 2]" 1
4 1 3 LYS HA 1 7 LEU H . . 5.290 4.324 3.917 4.670 . 0 0 "[ . 1 . 2]" 1
5 1 4 GLU H 1 4 GLU HB2 . . 4.120 2.422 2.274 2.597 . 0 0 "[ . 1 . 2]" 1
6 1 4 GLU H 1 4 GLU QB . . 3.260 2.385 2.249 2.543 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLU H 1 4 GLU HB3 . . 4.120 3.591 3.548 3.630 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLU H 1 4 GLU HG2 . . 5.210 3.327 2.315 4.112 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU H 1 4 GLU QG . . 4.580 2.520 2.135 2.874 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLU H 1 4 GLU HG3 . . 5.210 2.773 2.160 3.791 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLU H 1 5 HIS H . . 5.330 2.426 2.380 2.576 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLU HA 1 4 GLU QB . . 2.630 2.387 2.315 2.451 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU HA 1 7 LEU H . . 4.560 3.799 3.347 4.090 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLU HA 1 7 LEU QB . . 3.620 2.962 2.177 3.462 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLU HA 1 7 LEU MD2 . . 4.450 3.424 2.363 4.047 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLU QB 1 5 HIS H . . 4.060 2.643 2.509 2.721 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLU QB 1 5 HIS HA . . 3.900 3.905 3.873 3.923 0.023 20 0 "[ . 1 . 2]" 1
18 1 4 GLU HB2 1 5 HIS H . . 4.640 2.716 2.549 2.827 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLU HB2 1 5 HIS HA . . 4.600 4.407 4.218 4.603 0.003 7 0 "[ . 1 . 2]" 1
20 1 4 GLU HB3 1 5 HIS H . . 4.640 3.659 3.467 3.852 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLU HB3 1 5 HIS HA . . 4.600 4.402 4.214 4.604 0.004 16 0 "[ . 1 . 2]" 1
22 1 5 HIS H 1 5 HIS QB . . 3.660 2.221 2.051 2.594 . 0 0 "[ . 1 . 2]" 1
23 1 5 HIS H 1 6 ILE H . . 4.590 2.545 2.367 2.873 . 0 0 "[ . 1 . 2]" 1
24 1 5 HIS HA 1 5 HIS HD2 . . 4.980 3.560 2.306 4.621 . 0 0 "[ . 1 . 2]" 1
25 1 5 HIS HA 1 8 ALA MB . . 4.400 3.352 2.577 3.789 . 0 0 "[ . 1 . 2]" 1
26 1 5 HIS QB 1 6 ILE H . . 4.090 2.555 2.288 3.460 . 0 0 "[ . 1 . 2]" 1
27 1 5 HIS HD2 1 6 ILE HA . . 5.500 4.710 3.735 5.477 . 0 0 "[ . 1 . 2]" 1
28 1 6 ILE H 1 6 ILE HB . . 3.560 2.556 2.305 3.623 0.063 1 0 "[ . 1 . 2]" 1
29 1 6 ILE H 1 6 ILE MD . . 4.530 4.231 3.576 4.350 . 0 0 "[ . 1 . 2]" 1
30 1 6 ILE H 1 6 ILE QG . . 4.930 3.657 2.080 3.943 . 0 0 "[ . 1 . 2]" 1
31 1 6 ILE H 1 6 ILE MG . . 4.150 2.370 2.054 2.509 . 0 0 "[ . 1 . 2]" 1
32 1 6 ILE H 1 7 LEU H . . 3.800 2.709 2.525 2.769 . 0 0 "[ . 1 . 2]" 1
33 1 6 ILE HA 1 6 ILE MD . . 4.420 3.831 3.751 4.165 . 0 0 "[ . 1 . 2]" 1
34 1 6 ILE HA 1 6 ILE QG . . 3.560 2.446 2.258 3.309 . 0 0 "[ . 1 . 2]" 1
35 1 6 ILE HA 1 9 GLN H . . 4.760 3.385 3.020 3.925 . 0 0 "[ . 1 . 2]" 1
36 1 6 ILE HA 1 21 TYR HE1 . . 4.970 4.336 3.469 4.909 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE HB 1 6 ILE MD . . 3.200 2.433 2.374 2.460 . 0 0 "[ . 1 . 2]" 1
38 1 6 ILE HB 1 7 LEU H . . 3.730 3.882 3.846 3.921 0.191 1 0 "[ . 1 . 2]" 1
39 1 6 ILE MD 1 6 ILE MG . . 2.680 1.989 1.892 2.075 . 0 0 "[ . 1 . 2]" 1
40 1 6 ILE MD 1 21 TYR HE1 . . 4.910 2.613 1.958 3.278 . 0 0 "[ . 1 . 2]" 1
41 1 6 ILE MD 1 25 LEU MD2 . . 3.310 2.167 1.893 2.322 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE QG 1 7 LEU H . . 4.760 3.741 2.145 4.131 . 0 0 "[ . 1 . 2]" 1
43 1 6 ILE QG 1 7 LEU HA . . 4.910 3.936 2.964 4.274 . 0 0 "[ . 1 . 2]" 1
44 1 6 ILE QG 1 21 TYR HD1 . . 4.630 4.324 4.068 4.745 0.115 1 0 "[ . 1 . 2]" 1
45 1 6 ILE QG 1 21 TYR HE1 . . 3.890 2.125 1.945 2.475 . 0 0 "[ . 1 . 2]" 1
46 1 6 ILE QG 1 25 LEU MD2 . . 4.180 3.526 3.129 3.768 . 0 0 "[ . 1 . 2]" 1
47 1 7 LEU H 1 7 LEU HB2 . . 3.850 2.164 2.040 2.585 . 0 0 "[ . 1 . 2]" 1
48 1 7 LEU H 1 7 LEU QB . . 3.080 2.085 2.020 2.245 . 0 0 "[ . 1 . 2]" 1
49 1 7 LEU H 1 7 LEU HB3 . . 3.850 3.092 2.430 3.427 . 0 0 "[ . 1 . 2]" 1
50 1 7 LEU H 1 7 LEU MD1 . . 4.640 3.533 2.435 4.182 . 0 0 "[ . 1 . 2]" 1
51 1 7 LEU H 1 7 LEU MD2 . . 4.550 3.658 2.225 4.207 . 0 0 "[ . 1 . 2]" 1
52 1 7 LEU H 1 8 ALA H . . 3.820 2.749 2.498 2.937 . 0 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 9 GLN H . . 5.500 4.213 4.074 4.339 . 0 0 "[ . 1 . 2]" 1
54 1 7 LEU HA 1 7 LEU QB . . 2.590 2.480 2.293 2.531 . 0 0 "[ . 1 . 2]" 1
55 1 7 LEU HA 1 7 LEU MD1 . . 2.970 2.265 2.018 2.858 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU HA 1 10 LYS H . . 4.130 3.591 3.116 3.992 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU HA 1 10 LYS QB . . 4.060 3.871 2.695 4.140 0.080 15 0 "[ . 1 . 2]" 1
58 1 7 LEU QB 1 8 ALA H . . 3.910 2.736 2.375 3.019 . 0 0 "[ . 1 . 2]" 1
59 1 8 ALA H 1 8 ALA MB . . 3.320 2.151 2.035 2.294 . 0 0 "[ . 1 . 2]" 1
60 1 8 ALA H 1 9 GLN H . . 3.650 2.662 2.301 2.814 . 0 0 "[ . 1 . 2]" 1
61 1 8 ALA MB 1 9 GLN H . . 4.010 2.762 2.648 2.896 . 0 0 "[ . 1 . 2]" 1
62 1 8 ALA MB 1 9 GLN QE . . 4.240 2.716 2.151 3.678 . 0 0 "[ . 1 . 2]" 1
63 1 9 GLN H 1 9 GLN HB2 . . 4.180 2.548 2.067 2.697 . 0 0 "[ . 1 . 2]" 1
64 1 9 GLN H 1 9 GLN QB . . 3.590 2.493 2.043 2.623 . 0 0 "[ . 1 . 2]" 1
65 1 9 GLN H 1 9 GLN HB3 . . 4.180 3.557 3.202 3.600 . 0 0 "[ . 1 . 2]" 1
66 1 9 GLN H 1 9 GLN HE21 . . 5.500 2.972 2.344 3.932 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLN H 1 9 GLN HE22 . . 5.500 4.354 3.934 5.200 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLN H 1 9 GLN QG . . 3.740 2.214 1.924 3.761 0.021 18 0 "[ . 1 . 2]" 1
69 1 9 GLN H 1 10 LYS H . . 3.030 2.799 2.585 2.936 . 0 0 "[ . 1 . 2]" 1
70 1 9 GLN H 1 11 GLU H . . 5.500 3.779 3.635 4.038 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLN HA 1 12 VAL MG2 . . 3.470 2.275 1.911 2.956 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLN QB 1 21 TYR HE1 . . 4.110 3.008 2.511 3.462 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLN HB2 1 21 TYR HE1 . . 4.900 3.139 2.577 4.029 . 0 0 "[ . 1 . 2]" 1
74 1 9 GLN HB3 1 21 TYR HE1 . . 4.900 4.160 3.120 4.969 0.069 1 0 "[ . 1 . 2]" 1
75 1 9 GLN QG 1 21 TYR HE1 . . 4.190 3.876 3.220 4.223 0.033 18 0 "[ . 1 . 2]" 1
76 1 10 LYS H 1 10 LYS HB2 . . 3.820 3.523 2.792 3.636 . 0 0 "[ . 1 . 2]" 1
77 1 10 LYS H 1 10 LYS QB . . 3.200 2.353 2.109 2.621 . 0 0 "[ . 1 . 2]" 1
78 1 10 LYS H 1 10 LYS HB3 . . 3.820 2.394 2.128 2.688 . 0 0 "[ . 1 . 2]" 1
79 1 10 LYS H 1 10 LYS QG . . 4.500 2.631 1.917 4.035 . 0 0 "[ . 1 . 2]" 1
80 1 10 LYS H 1 11 GLU H . . 3.950 2.626 2.327 2.770 . 0 0 "[ . 1 . 2]" 1
81 1 10 LYS H 1 12 VAL MG2 . . 5.300 4.561 4.117 5.043 . 0 0 "[ . 1 . 2]" 1
82 1 10 LYS H 1 13 LEU MD2 . . 5.500 3.854 3.321 4.375 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS HA 1 12 VAL H . . 5.500 3.919 3.482 4.291 . 0 0 "[ . 1 . 2]" 1
84 1 10 LYS HA 1 13 LEU H . . 5.480 3.810 3.210 4.185 . 0 0 "[ . 1 . 2]" 1
85 1 10 LYS HA 1 13 LEU QB . . 4.650 3.559 1.999 4.138 . 0 0 "[ . 1 . 2]" 1
86 1 10 LYS HA 1 18 TYR HB2 . . 4.750 3.152 2.874 3.426 . 0 0 "[ . 1 . 2]" 1
87 1 10 LYS HA 1 18 TYR QB . . 4.160 3.108 2.838 3.354 . 0 0 "[ . 1 . 2]" 1
88 1 10 LYS HA 1 18 TYR HB3 . . 4.750 4.756 4.385 4.828 0.078 6 0 "[ . 1 . 2]" 1
89 1 10 LYS QB 1 10 LYS QE . . 3.930 3.056 1.975 3.677 . 0 0 "[ . 1 . 2]" 1
90 1 10 LYS QB 1 22 VAL H . . 5.200 5.256 5.120 5.341 0.141 18 0 "[ . 1 . 2]" 1
91 1 10 LYS QG 1 11 GLU H . . 4.120 2.553 2.108 3.892 . 0 0 "[ . 1 . 2]" 1
92 1 11 GLU H 1 11 GLU HB2 . . 3.980 2.216 2.075 2.414 . 0 0 "[ . 1 . 2]" 1
93 1 11 GLU H 1 11 GLU QB . . 3.420 2.166 2.053 2.289 . 0 0 "[ . 1 . 2]" 1
94 1 11 GLU H 1 11 GLU HB3 . . 3.980 3.167 2.752 3.543 . 0 0 "[ . 1 . 2]" 1
95 1 11 GLU H 1 11 GLU HG2 . . 4.540 4.073 3.265 4.478 . 0 0 "[ . 1 . 2]" 1
96 1 11 GLU H 1 11 GLU QG . . 3.940 3.570 3.071 3.949 0.009 3 0 "[ . 1 . 2]" 1
97 1 11 GLU H 1 11 GLU HG3 . . 4.540 4.000 3.485 4.461 . 0 0 "[ . 1 . 2]" 1
98 1 11 GLU H 1 12 VAL H . . 2.400 2.405 2.216 2.541 0.141 9 0 "[ . 1 . 2]" 1
99 1 11 GLU H 1 12 VAL MG2 . . 4.610 3.633 3.140 3.909 . 0 0 "[ . 1 . 2]" 1
100 1 11 GLU H 1 13 LEU H . . 5.500 4.226 3.889 4.753 . 0 0 "[ . 1 . 2]" 1
101 1 12 VAL H 1 12 VAL HB . . 4.160 3.285 2.558 3.866 . 0 0 "[ . 1 . 2]" 1
102 1 12 VAL H 1 12 VAL MG2 . . 3.550 2.198 1.897 2.383 . 0 0 "[ . 1 . 2]" 1
103 1 12 VAL H 1 13 LEU H . . 3.330 2.491 2.020 3.049 . 0 0 "[ . 1 . 2]" 1
104 1 12 VAL H 1 13 LEU MD2 . . 5.500 4.226 3.322 5.172 . 0 0 "[ . 1 . 2]" 1
105 1 12 VAL HA 1 12 VAL MG2 . . 3.550 2.869 2.270 3.199 . 0 0 "[ . 1 . 2]" 1
106 1 12 VAL HB 1 13 LEU H . . 4.430 3.472 2.047 4.459 0.029 16 0 "[ . 1 . 2]" 1
107 1 12 VAL MG2 1 13 LEU H . . 4.140 3.277 1.951 3.633 . 0 0 "[ . 1 . 2]" 1
108 1 13 LEU H 1 13 LEU QB . . 3.160 2.801 2.173 3.212 0.052 16 0 "[ . 1 . 2]" 1
109 1 13 LEU H 1 13 LEU MD1 . . 4.950 2.682 2.010 3.643 . 0 0 "[ . 1 . 2]" 1
110 1 13 LEU H 1 13 LEU MD2 . . 4.870 3.453 1.845 3.930 . 0 0 "[ . 1 . 2]" 1
111 1 13 LEU H 1 13 LEU HG . . 3.590 2.735 1.949 3.943 0.353 17 0 "[ . 1 . 2]" 1
112 1 13 LEU H 1 14 THR H . . 5.500 4.530 4.411 4.647 . 0 0 "[ . 1 . 2]" 1
113 1 13 LEU QB 1 13 LEU MD1 . . 2.780 2.209 1.998 2.528 . 0 0 "[ . 1 . 2]" 1
114 1 13 LEU QB 1 13 LEU MD2 . . 3.210 2.083 2.027 2.101 . 0 0 "[ . 1 . 2]" 1
115 1 13 LEU QB 1 17 GLU H . . 5.330 4.540 4.371 4.659 . 0 0 "[ . 1 . 2]" 1
116 1 13 LEU QB 1 17 GLU QB . . 3.220 2.616 2.426 2.953 . 0 0 "[ . 1 . 2]" 1
117 1 13 LEU QB 1 18 TYR H . . 4.070 3.915 3.406 4.167 0.097 19 0 "[ . 1 . 2]" 1
118 1 13 LEU QB 1 18 TYR QB . . 4.530 3.940 2.906 4.497 . 0 0 "[ . 1 . 2]" 1
119 1 13 LEU HB2 1 14 THR H . . 3.920 2.973 2.202 3.962 0.042 14 0 "[ . 1 . 2]" 1
120 1 13 LEU HB3 1 14 THR H . . 3.920 3.271 2.241 3.854 . 0 0 "[ . 1 . 2]" 1
121 1 13 LEU MD1 1 14 THR H . . 4.620 3.720 3.228 4.281 . 0 0 "[ . 1 . 2]" 1
122 1 13 LEU MD2 1 18 TYR HA . . 3.800 3.250 2.990 3.617 . 0 0 "[ . 1 . 2]" 1
123 1 13 LEU MD2 1 18 TYR QB . . 4.460 3.764 3.575 4.153 . 0 0 "[ . 1 . 2]" 1
124 1 13 LEU MD2 1 21 TYR H . . 5.500 4.778 4.497 5.228 . 0 0 "[ . 1 . 2]" 1
125 1 13 LEU MD2 1 21 TYR HB2 . . 4.350 2.783 2.641 3.030 . 0 0 "[ . 1 . 2]" 1
126 1 13 LEU MD2 1 21 TYR HB3 . . 4.350 3.569 3.225 3.935 . 0 0 "[ . 1 . 2]" 1
127 1 13 LEU MD2 1 21 TYR HD1 . . 3.680 3.457 3.201 3.583 . 0 0 "[ . 1 . 2]" 1
128 1 13 LEU HG 1 14 THR H . . 5.500 4.426 3.340 4.853 . 0 0 "[ . 1 . 2]" 1
129 1 14 THR H 1 14 THR MG . . 3.590 2.921 1.962 3.119 . 0 0 "[ . 1 . 2]" 1
130 1 14 THR H 1 17 GLU H . . 5.500 4.366 4.157 4.517 . 0 0 "[ . 1 . 2]" 1
131 1 14 THR H 1 17 GLU QB . . 3.650 3.145 2.825 3.643 . 0 0 "[ . 1 . 2]" 1
132 1 14 THR H 1 17 GLU QG . . 4.270 4.130 3.635 4.347 0.077 18 0 "[ . 1 . 2]" 1
133 1 14 THR H 1 18 TYR H . . 5.500 4.812 4.332 5.181 . 0 0 "[ . 1 . 2]" 1
134 1 14 THR MG 1 15 PRO QD . . 3.990 2.154 1.964 3.282 . 0 0 "[ . 1 . 2]" 1
135 1 14 THR MG 1 17 GLU H . . 5.500 4.355 3.874 4.612 . 0 0 "[ . 1 . 2]" 1
136 1 15 PRO HA 1 18 TYR H . . 5.150 3.601 3.439 3.786 . 0 0 "[ . 1 . 2]" 1
137 1 15 PRO HA 1 18 TYR HB2 . . 4.280 4.125 3.724 4.355 0.075 9 0 "[ . 1 . 2]" 1
138 1 15 PRO HA 1 18 TYR QB . . 3.680 2.607 2.328 2.784 . 0 0 "[ . 1 . 2]" 1
139 1 15 PRO HA 1 18 TYR HB3 . . 4.280 2.636 2.352 2.817 . 0 0 "[ . 1 . 2]" 1
140 1 15 PRO HA 1 19 GLU H . . 4.430 4.513 4.438 4.616 0.186 18 0 "[ . 1 . 2]" 1
141 1 15 PRO HB2 1 16 ILE H . . 4.390 3.429 3.329 3.556 . 0 0 "[ . 1 . 2]" 1
142 1 15 PRO HB3 1 16 ILE H . . 4.390 4.196 4.138 4.269 . 0 0 "[ . 1 . 2]" 1
143 1 15 PRO QD 1 16 ILE H . . 3.820 2.613 2.602 2.642 . 0 0 "[ . 1 . 2]" 1
144 1 15 PRO QG 1 16 ILE H . . 3.560 2.468 2.344 2.634 . 0 0 "[ . 1 . 2]" 1
145 1 16 ILE H 1 16 ILE HB . . 3.420 2.261 2.240 2.303 . 0 0 "[ . 1 . 2]" 1
146 1 16 ILE H 1 16 ILE QG . . 3.250 2.910 2.748 3.108 . 0 0 "[ . 1 . 2]" 1
147 1 16 ILE H 1 16 ILE MG . . 3.910 3.638 3.632 3.653 . 0 0 "[ . 1 . 2]" 1
148 1 16 ILE H 1 17 GLU H . . 3.960 2.441 2.277 2.594 . 0 0 "[ . 1 . 2]" 1
149 1 16 ILE HA 1 16 ILE MD . . 4.400 3.007 1.940 3.749 . 0 0 "[ . 1 . 2]" 1
150 1 16 ILE HA 1 18 TYR H . . 4.980 4.472 4.423 4.579 . 0 0 "[ . 1 . 2]" 1
151 1 16 ILE HA 1 19 GLU H . . 3.730 3.831 3.755 3.958 0.228 18 0 "[ . 1 . 2]" 1
152 1 16 ILE HA 1 19 GLU QB . . 3.350 3.270 3.090 3.385 0.035 18 0 "[ . 1 . 2]" 1
153 1 16 ILE HB 1 17 GLU H . . 4.360 2.915 2.767 2.967 . 0 0 "[ . 1 . 2]" 1
154 1 16 ILE MG 1 17 GLU H . . 4.320 3.115 2.881 3.249 . 0 0 "[ . 1 . 2]" 1
155 1 16 ILE MG 1 20 HIS HD2 . . 5.500 3.800 2.794 4.496 . 0 0 "[ . 1 . 2]" 1
156 1 17 GLU H 1 17 GLU QB . . 3.210 2.241 2.088 2.445 . 0 0 "[ . 1 . 2]" 1
157 1 17 GLU H 1 17 GLU HG2 . . 4.470 3.756 2.644 4.432 . 0 0 "[ . 1 . 2]" 1
158 1 17 GLU H 1 17 GLU HG3 . . 4.470 3.369 2.470 4.489 0.019 8 0 "[ . 1 . 2]" 1
159 1 17 GLU H 1 18 TYR H . . 3.770 2.441 2.364 2.498 . 0 0 "[ . 1 . 2]" 1
160 1 17 GLU H 1 19 GLU H . . 5.500 4.091 3.936 4.216 . 0 0 "[ . 1 . 2]" 1
161 1 17 GLU HA 1 17 GLU HG2 . . 3.430 2.758 2.124 3.573 0.143 13 0 "[ . 1 . 2]" 1
162 1 17 GLU HA 1 17 GLU HG3 . . 3.430 2.940 2.192 3.601 0.171 9 0 "[ . 1 . 2]" 1
163 1 17 GLU HA 1 20 HIS H . . 4.110 3.540 3.405 3.718 . 0 0 "[ . 1 . 2]" 1
164 1 17 GLU HA 1 20 HIS HD2 . . 5.500 3.648 1.983 4.699 . 0 0 "[ . 1 . 2]" 1
165 1 17 GLU QB 1 18 TYR H . . 3.680 2.713 2.586 2.786 . 0 0 "[ . 1 . 2]" 1
166 1 17 GLU HB2 1 18 TYR H . . 4.230 2.956 2.645 4.062 . 0 0 "[ . 1 . 2]" 1
167 1 17 GLU HB3 1 18 TYR H . . 4.230 3.423 2.742 3.771 . 0 0 "[ . 1 . 2]" 1
168 1 17 GLU QG 1 18 TYR H . . 4.630 4.256 3.403 4.588 . 0 0 "[ . 1 . 2]" 1
169 1 18 TYR H 1 18 TYR HB2 . . 3.530 3.125 2.929 3.248 . 0 0 "[ . 1 . 2]" 1
170 1 18 TYR H 1 18 TYR HB3 . . 3.530 2.099 2.067 2.193 . 0 0 "[ . 1 . 2]" 1
171 1 18 TYR H 1 19 GLU H . . 4.010 2.731 2.631 2.782 . 0 0 "[ . 1 . 2]" 1
172 1 18 TYR H 1 20 HIS H . . 5.500 4.310 4.179 4.762 . 0 0 "[ . 1 . 2]" 1
173 1 18 TYR HA 1 21 TYR HB2 . . 4.450 3.005 2.416 3.286 . 0 0 "[ . 1 . 2]" 1
174 1 18 TYR HA 1 21 TYR QB . . 3.630 1.952 1.835 2.068 . 0 0 "[ . 1 . 2]" 1
175 1 18 TYR HA 1 21 TYR HB3 . . 4.450 1.980 1.901 2.091 . 0 0 "[ . 1 . 2]" 1
176 1 18 TYR HA 1 21 TYR HD2 . . 4.250 3.684 3.401 3.927 . 0 0 "[ . 1 . 2]" 1
177 1 18 TYR QB 1 19 GLU H . . 3.620 3.030 2.908 3.207 . 0 0 "[ . 1 . 2]" 1
178 1 18 TYR HB2 1 19 GLU H . . 4.280 4.177 4.091 4.280 . 0 0 "[ . 1 . 2]" 1
179 1 18 TYR HB3 1 19 GLU H . . 4.280 3.112 2.973 3.315 . 0 0 "[ . 1 . 2]" 1
180 1 19 GLU H 1 19 GLU QB . . 3.100 2.153 2.042 2.329 . 0 0 "[ . 1 . 2]" 1
181 1 19 GLU H 1 19 GLU HG2 . . 5.230 4.208 3.343 4.633 . 0 0 "[ . 1 . 2]" 1
182 1 19 GLU H 1 19 GLU QG . . 4.590 3.268 2.497 3.986 . 0 0 "[ . 1 . 2]" 1
183 1 19 GLU H 1 19 GLU HG3 . . 5.230 3.455 2.577 4.556 . 0 0 "[ . 1 . 2]" 1
184 1 19 GLU H 1 20 HIS H . . 3.720 2.763 2.665 2.872 . 0 0 "[ . 1 . 2]" 1
185 1 19 GLU H 1 21 TYR H . . 4.850 3.917 3.565 4.047 . 0 0 "[ . 1 . 2]" 1
186 1 19 GLU QB 1 19 GLU QG . . 2.180 2.064 2.022 2.086 . 0 0 "[ . 1 . 2]" 1
187 1 19 GLU QB 1 20 HIS H . . 3.550 2.731 2.308 2.911 . 0 0 "[ . 1 . 2]" 1
188 1 19 GLU QB 1 20 HIS HD2 . . 5.330 3.333 2.550 4.708 . 0 0 "[ . 1 . 2]" 1
189 1 20 HIS H 1 20 HIS HD2 . . 5.470 3.110 2.464 3.796 . 0 0 "[ . 1 . 2]" 1
190 1 20 HIS H 1 21 TYR H . . 3.550 2.297 2.262 2.530 . 0 0 "[ . 1 . 2]" 1
191 1 20 HIS HA 1 20 HIS HD2 . . 4.470 3.972 3.516 4.640 0.170 19 0 "[ . 1 . 2]" 1
192 1 20 HIS HA 1 23 LYS H . . 4.830 2.971 2.751 3.099 . 0 0 "[ . 1 . 2]" 1
193 1 20 HIS QB 1 21 TYR H . . 3.970 3.015 2.856 3.695 . 0 0 "[ . 1 . 2]" 1
194 1 21 TYR H 1 21 TYR HB2 . . 3.470 3.024 2.837 3.138 . 0 0 "[ . 1 . 2]" 1
195 1 21 TYR H 1 21 TYR HB3 . . 3.470 2.146 2.088 2.272 . 0 0 "[ . 1 . 2]" 1
196 1 21 TYR H 1 21 TYR HD1 . . 5.210 5.135 4.955 5.202 . 0 0 "[ . 1 . 2]" 1
197 1 21 TYR HA 1 21 TYR HD1 . . 3.830 3.333 2.881 3.532 . 0 0 "[ . 1 . 2]" 1
198 1 21 TYR HA 1 24 HIS H . . 4.450 4.021 3.882 4.289 . 0 0 "[ . 1 . 2]" 1
199 1 21 TYR HA 1 24 HIS QB . . 4.570 3.795 3.588 4.091 . 0 0 "[ . 1 . 2]" 1
200 1 21 TYR QB 1 21 TYR HD1 . . 3.270 2.384 2.342 2.528 . 0 0 "[ . 1 . 2]" 1
201 1 21 TYR QB 1 21 TYR HD2 . . 3.060 2.416 2.306 2.463 . 0 0 "[ . 1 . 2]" 1
202 1 21 TYR QB 1 21 TYR HE2 . . 4.710 4.426 4.369 4.448 . 0 0 "[ . 1 . 2]" 1
203 1 21 TYR HD2 1 25 LEU MD2 . . 4.950 3.645 3.447 4.237 . 0 0 "[ . 1 . 2]" 1
204 1 21 TYR HE1 1 25 LEU MD1 . . 4.400 3.241 2.935 3.805 . 0 0 "[ . 1 . 2]" 1
205 1 21 TYR HE2 1 25 LEU QB . . 5.340 5.291 5.172 5.403 0.063 14 0 "[ . 1 . 2]" 1
206 1 21 TYR HE2 1 25 LEU MD2 . . 4.120 2.904 2.726 3.158 . 0 0 "[ . 1 . 2]" 1
207 1 21 TYR HE2 1 35 LEU MD2 . . 4.500 4.162 3.073 4.302 . 0 0 "[ . 1 . 2]" 1
208 1 22 VAL H 1 22 VAL MG2 . . 3.860 2.459 2.249 2.637 . 0 0 "[ . 1 . 2]" 1
209 1 22 VAL H 1 23 LYS H . . 4.390 2.334 2.207 2.390 . 0 0 "[ . 1 . 2]" 1
210 1 22 VAL HA 1 22 VAL MG2 . . 3.750 2.266 2.199 2.377 . 0 0 "[ . 1 . 2]" 1
211 1 22 VAL MG1 1 23 LYS H . . 4.720 3.738 3.663 3.808 . 0 0 "[ . 1 . 2]" 1
212 1 22 VAL MG1 1 26 PHE H . . 3.910 3.700 3.587 3.787 . 0 0 "[ . 1 . 2]" 1
213 1 22 VAL MG1 1 26 PHE HZ . . 4.770 2.387 2.213 2.646 . 0 0 "[ . 1 . 2]" 1
214 1 22 VAL MG1 1 36 TYR HB2 . . 4.190 1.966 1.918 2.056 . 0 0 "[ . 1 . 2]" 1
215 1 22 VAL MG1 1 36 TYR QB . . 3.540 1.914 1.862 1.979 . 0 0 "[ . 1 . 2]" 1
216 1 22 VAL MG1 1 36 TYR HB3 . . 4.190 2.655 2.514 2.975 . 0 0 "[ . 1 . 2]" 1
217 1 22 VAL MG2 1 23 LYS H . . 5.460 4.051 3.989 4.098 . 0 0 "[ . 1 . 2]" 1
218 1 22 VAL MG2 1 25 LEU MD2 . . 3.380 2.447 2.336 2.932 . 0 0 "[ . 1 . 2]" 1
219 1 22 VAL MG2 1 36 TYR HA . . 4.260 2.574 2.518 2.720 . 0 0 "[ . 1 . 2]" 1
220 1 23 LYS H 1 23 LYS QB . . 3.100 2.347 2.092 2.494 . 0 0 "[ . 1 . 2]" 1
221 1 23 LYS H 1 24 HIS H . . 3.750 2.692 2.618 2.805 . 0 0 "[ . 1 . 2]" 1
222 1 23 LYS HA 1 23 LYS QD . . 4.570 2.341 1.955 2.527 . 0 0 "[ . 1 . 2]" 1
223 1 23 LYS HA 1 26 PHE QB . . 3.850 3.864 3.650 3.945 0.095 8 0 "[ . 1 . 2]" 1
224 1 23 LYS HA 1 26 PHE HZ . . 4.880 4.694 4.479 4.885 0.005 1 0 "[ . 1 . 2]" 1
225 1 23 LYS QB 1 24 HIS H . . 3.570 2.616 2.335 2.777 . 0 0 "[ . 1 . 2]" 1
226 1 23 LYS QB 1 26 PHE HD1 . . 3.670 3.776 3.676 3.985 0.315 4 0 "[ . 1 . 2]" 1
227 1 23 LYS QB 1 26 PHE HE1 . . 5.250 4.300 3.750 4.549 . 0 0 "[ . 1 . 2]" 1
228 1 23 LYS HB2 1 24 HIS H . . 4.440 2.773 2.385 3.836 . 0 0 "[ . 1 . 2]" 1
229 1 23 LYS HB3 1 24 HIS H . . 4.440 3.489 2.610 3.790 . 0 0 "[ . 1 . 2]" 1
230 1 23 LYS QD 1 26 PHE HD1 . . 4.780 3.383 2.478 4.038 . 0 0 "[ . 1 . 2]" 1
231 1 23 LYS QD 1 26 PHE HZ . . 4.770 4.655 4.042 4.809 0.039 4 0 "[ . 1 . 2]" 1
232 1 23 LYS QE 1 23 LYS QG . . 3.050 2.108 1.952 2.261 . 0 0 "[ . 1 . 2]" 1
233 1 24 HIS H 1 24 HIS HB2 . . 3.610 3.026 2.906 3.167 . 0 0 "[ . 1 . 2]" 1
234 1 24 HIS H 1 24 HIS QB . . 2.970 2.130 2.112 2.155 . 0 0 "[ . 1 . 2]" 1
235 1 24 HIS H 1 24 HIS HB3 . . 3.610 2.178 2.150 2.212 . 0 0 "[ . 1 . 2]" 1
236 1 24 HIS H 1 25 LEU H . . 4.060 2.497 2.386 2.673 . 0 0 "[ . 1 . 2]" 1
237 1 24 HIS HA 1 27 ASP H . . 4.860 3.553 3.511 3.599 . 0 0 "[ . 1 . 2]" 1
238 1 24 HIS HA 1 27 ASP QB . . 3.560 3.176 3.050 3.439 . 0 0 "[ . 1 . 2]" 1
239 1 24 HIS QB 1 25 LEU H . . 3.810 2.904 2.853 2.954 . 0 0 "[ . 1 . 2]" 1
240 1 24 HIS HB2 1 25 LEU H . . 4.350 4.174 4.137 4.204 . 0 0 "[ . 1 . 2]" 1
241 1 24 HIS HB3 1 25 LEU H . . 4.350 2.963 2.907 3.018 . 0 0 "[ . 1 . 2]" 1
242 1 24 HIS HD2 1 25 LEU H . . 5.500 4.123 3.886 4.311 . 0 0 "[ . 1 . 2]" 1
243 1 24 HIS HD2 1 25 LEU MD1 . . 4.000 2.740 2.539 2.873 . 0 0 "[ . 1 . 2]" 1
244 1 24 HIS HE1 1 28 ILE MD . . 4.510 4.324 4.314 4.334 . 0 0 "[ . 1 . 2]" 1
245 1 24 HIS HE1 1 28 ILE MG . . 4.120 3.284 3.154 3.411 . 0 0 "[ . 1 . 2]" 1
246 1 25 LEU H 1 25 LEU QB . . 3.480 2.183 2.111 2.209 . 0 0 "[ . 1 . 2]" 1
247 1 25 LEU H 1 25 LEU MD1 . . 4.750 2.168 2.086 2.451 . 0 0 "[ . 1 . 2]" 1
248 1 25 LEU H 1 25 LEU MD2 . . 4.940 3.388 3.264 3.838 . 0 0 "[ . 1 . 2]" 1
249 1 25 LEU H 1 25 LEU HG . . 4.480 4.170 4.128 4.237 . 0 0 "[ . 1 . 2]" 1
250 1 25 LEU H 1 26 PHE H . . 3.330 2.843 2.799 2.862 . 0 0 "[ . 1 . 2]" 1
251 1 25 LEU H 1 27 ASP H . . 5.500 4.185 4.145 4.297 . 0 0 "[ . 1 . 2]" 1
252 1 25 LEU HA 1 25 LEU MD1 . . 3.450 1.908 1.863 2.068 . 0 0 "[ . 1 . 2]" 1
253 1 25 LEU HA 1 25 LEU HG . . 3.560 2.865 2.584 2.979 . 0 0 "[ . 1 . 2]" 1
254 1 25 LEU HA 1 28 ILE H . . 4.960 3.644 3.567 3.710 . 0 0 "[ . 1 . 2]" 1
255 1 25 LEU HA 1 28 ILE QG . . 3.580 3.079 2.913 3.221 . 0 0 "[ . 1 . 2]" 1
256 1 25 LEU HA 1 30 GLU H . . 5.500 3.655 3.554 3.825 . 0 0 "[ . 1 . 2]" 1
257 1 25 LEU HA 1 30 GLU QB . . 4.370 3.083 2.913 3.290 . 0 0 "[ . 1 . 2]" 1
258 1 25 LEU QB 1 25 LEU HG . . 2.310 2.215 2.184 2.315 0.005 9 0 "[ . 1 . 2]" 1
259 1 25 LEU QB 1 29 GLY QA . . 4.180 4.344 4.281 4.444 0.264 19 0 "[ . 1 . 2]" 1
260 1 25 LEU HB2 1 26 PHE H . . 4.110 2.704 2.596 2.880 . 0 0 "[ . 1 . 2]" 1
261 1 25 LEU HB3 1 26 PHE H . . 4.110 3.146 2.983 3.304 . 0 0 "[ . 1 . 2]" 1
262 1 25 LEU MD1 1 25 LEU MD2 . . 2.890 2.065 2.033 2.085 . 0 0 "[ . 1 . 2]" 1
263 1 25 LEU MD1 1 30 GLU QB . . 3.750 3.050 2.955 3.341 . 0 0 "[ . 1 . 2]" 1
264 1 25 LEU HG 1 30 GLU H . . 3.960 3.928 3.683 4.004 0.044 16 0 "[ . 1 . 2]" 1
265 1 26 PHE H 1 26 PHE HB2 . . 3.620 2.586 2.476 2.636 . 0 0 "[ . 1 . 2]" 1
266 1 26 PHE H 1 26 PHE QB . . 3.170 2.531 2.434 2.574 . 0 0 "[ . 1 . 2]" 1
267 1 26 PHE H 1 26 PHE HB3 . . 3.620 3.597 3.593 3.600 . 0 0 "[ . 1 . 2]" 1
268 1 26 PHE H 1 27 ASP H . . 4.000 2.825 2.796 2.854 . 0 0 "[ . 1 . 2]" 1
269 1 26 PHE HA 1 29 GLY H . . 3.690 3.204 3.045 3.255 . 0 0 "[ . 1 . 2]" 1
270 1 26 PHE HD2 1 33 LYS H . . 4.410 4.387 4.032 4.568 0.158 19 0 "[ . 1 . 2]" 1
271 1 26 PHE HD2 1 33 LYS QG . . 5.340 4.376 3.542 5.689 0.349 20 0 "[ . 1 . 2]" 1
272 1 26 PHE HE2 1 33 LYS HA . . 5.260 2.930 2.291 3.421 . 0 0 "[ . 1 . 2]" 1
273 1 26 PHE HE2 1 33 LYS QB . . 4.620 3.472 1.945 4.166 . 0 0 "[ . 1 . 2]" 1
274 1 26 PHE HE2 1 33 LYS QG . . 5.110 2.539 1.925 3.756 . 0 0 "[ . 1 . 2]" 1
275 1 26 PHE HZ 1 32 THR HA . . 5.500 5.226 4.592 5.606 0.106 20 0 "[ . 1 . 2]" 1
276 1 26 PHE HZ 1 33 LYS H . . 5.500 4.193 3.740 4.417 . 0 0 "[ . 1 . 2]" 1
277 1 26 PHE HZ 1 33 LYS HA . . 4.550 2.599 1.982 2.941 . 0 0 "[ . 1 . 2]" 1
278 1 26 PHE HZ 1 33 LYS QG . . 3.950 2.451 1.985 4.046 0.096 6 0 "[ . 1 . 2]" 1
279 1 26 PHE HZ 1 36 TYR HB2 . . 3.820 3.784 3.583 3.944 0.124 6 0 "[ . 1 . 2]" 1
280 1 26 PHE HZ 1 36 TYR QB . . 3.180 3.096 2.886 3.210 0.030 16 0 "[ . 1 . 2]" 1
281 1 26 PHE HZ 1 36 TYR HB3 . . 3.820 3.292 3.026 3.478 . 0 0 "[ . 1 . 2]" 1
282 1 27 ASP H 1 27 ASP QB . . 3.290 2.208 2.174 2.251 . 0 0 "[ . 1 . 2]" 1
283 1 27 ASP H 1 28 ILE H . . 4.210 2.919 2.839 2.949 . 0 0 "[ . 1 . 2]" 1
284 1 27 ASP QB 1 28 ILE H . . 3.920 2.376 2.327 2.583 . 0 0 "[ . 1 . 2]" 1
285 1 27 ASP QB 1 28 ILE MG . . 4.710 2.684 2.599 2.777 . 0 0 "[ . 1 . 2]" 1
286 1 28 ILE H 1 28 ILE MD . . 4.230 3.684 3.633 3.730 . 0 0 "[ . 1 . 2]" 1
287 1 28 ILE H 1 28 ILE HG12 . . 3.820 2.203 2.185 2.255 . 0 0 "[ . 1 . 2]" 1
288 1 28 ILE H 1 28 ILE QG . . 3.220 2.179 2.161 2.229 . 0 0 "[ . 1 . 2]" 1
289 1 28 ILE H 1 28 ILE HG13 . . 3.820 3.439 3.403 3.503 . 0 0 "[ . 1 . 2]" 1
290 1 28 ILE H 1 28 ILE MG . . 3.740 2.445 2.355 2.541 . 0 0 "[ . 1 . 2]" 1
291 1 28 ILE H 1 30 GLU H . . 5.500 3.657 3.601 3.779 . 0 0 "[ . 1 . 2]" 1
292 1 28 ILE HA 1 28 ILE MG . . 3.540 2.394 2.385 2.424 . 0 0 "[ . 1 . 2]" 1
293 1 28 ILE HB 1 28 ILE MD . . 3.010 2.499 2.488 2.508 . 0 0 "[ . 1 . 2]" 1
294 1 28 ILE MD 1 29 GLY H . . 4.700 3.973 3.963 3.996 . 0 0 "[ . 1 . 2]" 1
295 1 28 ILE MD 1 30 GLU H . . 4.580 3.143 3.074 3.196 . 0 0 "[ . 1 . 2]" 1
296 1 28 ILE MD 1 30 GLU QG . . 3.840 2.102 1.913 2.464 . 0 0 "[ . 1 . 2]" 1
297 1 28 ILE QG 1 29 GLY H . . 3.660 2.279 2.272 2.295 . 0 0 "[ . 1 . 2]" 1
298 1 28 ILE QG 1 30 GLU H . . 3.840 2.025 1.949 2.097 . 0 0 "[ . 1 . 2]" 1
299 1 28 ILE MG 1 29 GLY H . . 5.010 3.801 3.766 3.813 . 0 0 "[ . 1 . 2]" 1
300 1 28 ILE MG 1 30 GLU H . . 4.720 4.385 4.362 4.425 . 0 0 "[ . 1 . 2]" 1
301 1 29 GLY H 1 30 GLU H . . 3.690 2.174 2.126 2.238 . 0 0 "[ . 1 . 2]" 1
302 1 30 GLU H 1 30 GLU HB2 . . 3.900 2.082 2.063 2.143 . 0 0 "[ . 1 . 2]" 1
303 1 30 GLU H 1 30 GLU QB . . 3.130 2.055 2.040 2.100 . 0 0 "[ . 1 . 2]" 1
304 1 30 GLU H 1 30 GLU HB3 . . 3.900 3.167 3.017 3.237 . 0 0 "[ . 1 . 2]" 1
305 1 30 GLU H 1 30 GLU QG . . 4.110 3.619 3.433 3.999 . 0 0 "[ . 1 . 2]" 1
306 1 32 THR H 1 32 THR MG . . 3.480 2.505 2.233 2.989 . 0 0 "[ . 1 . 2]" 1
307 1 32 THR H 1 35 LEU QB . . 3.430 3.437 3.317 3.528 0.098 16 0 "[ . 1 . 2]" 1
308 1 32 THR HA 1 34 GLU H . . 5.500 4.140 4.016 4.233 . 0 0 "[ . 1 . 2]" 1
309 1 32 THR HB 1 33 LYS H . . 3.940 2.514 2.244 2.904 . 0 0 "[ . 1 . 2]" 1
310 1 32 THR HB 1 33 LYS QE . . 3.770 3.859 3.777 4.127 0.357 17 0 "[ . 1 . 2]" 1
311 1 32 THR HB 1 34 GLU H . . 4.230 2.766 2.368 2.961 . 0 0 "[ . 1 . 2]" 1
312 1 32 THR HB 1 35 LEU H . . 5.500 4.428 3.593 4.747 . 0 0 "[ . 1 . 2]" 1
313 1 32 THR MG 1 33 LYS H . . 5.090 3.704 3.289 3.935 . 0 0 "[ . 1 . 2]" 1
314 1 32 THR MG 1 34 GLU H . . 5.500 4.206 3.945 4.295 . 0 0 "[ . 1 . 2]" 1
315 1 33 LYS H 1 33 LYS HB2 . . 3.590 2.618 2.124 3.590 . 0 0 "[ . 1 . 2]" 1
316 1 33 LYS H 1 33 LYS HB3 . . 3.590 3.351 2.236 3.589 . 0 0 "[ . 1 . 2]" 1
317 1 33 LYS H 1 34 GLU H . . 4.280 2.739 2.660 2.834 . 0 0 "[ . 1 . 2]" 1
318 1 33 LYS HA 1 36 TYR H . . 4.340 3.128 3.010 3.435 . 0 0 "[ . 1 . 2]" 1
319 1 33 LYS HA 1 36 TYR QB . . 3.480 2.293 2.092 2.664 . 0 0 "[ . 1 . 2]" 1
320 1 33 LYS QB 1 34 GLU H . . 3.410 2.880 2.747 3.458 0.048 14 0 "[ . 1 . 2]" 1
321 1 33 LYS HB2 1 34 GLU H . . 3.990 3.112 2.809 4.175 0.185 20 0 "[ . 1 . 2]" 1
322 1 33 LYS HB3 1 34 GLU H . . 3.990 3.728 2.858 4.141 0.151 6 0 "[ . 1 . 2]" 1
323 1 33 LYS QE 1 37 ILE MD . . 4.660 3.878 1.896 4.476 . 0 0 "[ . 1 . 2]" 1
324 1 34 GLU H 1 34 GLU QB . . 3.410 2.396 2.087 2.613 . 0 0 "[ . 1 . 2]" 1
325 1 34 GLU H 1 34 GLU QG . . 3.680 2.904 1.934 3.909 0.229 18 0 "[ . 1 . 2]" 1
326 1 34 GLU H 1 35 LEU H . . 4.040 2.847 2.805 2.948 . 0 0 "[ . 1 . 2]" 1
327 1 34 GLU H 1 36 TYR H . . 4.850 4.404 4.266 4.595 . 0 0 "[ . 1 . 2]" 1
328 1 34 GLU HA 1 34 GLU QG . . 3.010 2.518 2.244 2.704 . 0 0 "[ . 1 . 2]" 1
329 1 34 GLU HA 1 37 ILE H . . 4.340 3.863 3.535 4.173 . 0 0 "[ . 1 . 2]" 1
330 1 34 GLU HA 1 37 ILE HB . . 3.460 3.204 2.895 3.474 0.014 12 0 "[ . 1 . 2]" 1
331 1 34 GLU HA 1 37 ILE QG . . 5.340 4.707 3.337 5.257 . 0 0 "[ . 1 . 2]" 1
332 1 34 GLU QG 1 35 LEU H . . 4.070 3.732 3.323 4.092 0.022 2 0 "[ . 1 . 2]" 1
333 1 35 LEU H 1 35 LEU HB2 . . 3.460 2.125 2.045 2.617 . 0 0 "[ . 1 . 2]" 1
334 1 35 LEU H 1 35 LEU QB . . 2.990 2.079 2.024 2.243 . 0 0 "[ . 1 . 2]" 1
335 1 35 LEU H 1 35 LEU HB3 . . 3.460 3.144 2.441 3.303 . 0 0 "[ . 1 . 2]" 1
336 1 35 LEU H 1 35 LEU MD1 . . 4.910 3.242 2.860 4.198 . 0 0 "[ . 1 . 2]" 1
337 1 35 LEU H 1 35 LEU MD2 . . 5.180 4.222 4.097 4.339 . 0 0 "[ . 1 . 2]" 1
338 1 35 LEU H 1 36 TYR H . . 3.660 2.572 2.448 2.891 . 0 0 "[ . 1 . 2]" 1
339 1 35 LEU HA 1 35 LEU MD1 . . 3.540 2.266 2.083 2.636 . 0 0 "[ . 1 . 2]" 1
340 1 35 LEU HA 1 38 GLU H . . 4.120 3.463 3.260 3.617 . 0 0 "[ . 1 . 2]" 1
341 1 35 LEU QB 1 36 TYR H . . 3.530 2.523 2.272 2.695 . 0 0 "[ . 1 . 2]" 1
342 1 35 LEU QB 1 39 LEU MD2 . . 3.360 3.213 3.104 3.266 . 0 0 "[ . 1 . 2]" 1
343 1 35 LEU HB2 1 35 LEU MD2 . . 2.900 2.513 2.427 2.739 . 0 0 "[ . 1 . 2]" 1
344 1 35 LEU HB3 1 35 LEU MD2 . . 2.900 2.175 2.100 2.262 . 0 0 "[ . 1 . 2]" 1
345 1 35 LEU MD1 1 39 LEU H . . 5.070 4.701 4.236 4.744 . 0 0 "[ . 1 . 2]" 1
346 1 36 TYR H 1 36 TYR HB2 . . 3.550 2.928 2.668 3.041 . 0 0 "[ . 1 . 2]" 1
347 1 36 TYR H 1 36 TYR QB . . 3.060 2.139 2.096 2.241 . 0 0 "[ . 1 . 2]" 1
348 1 36 TYR H 1 36 TYR HB3 . . 3.550 2.205 2.136 2.408 . 0 0 "[ . 1 . 2]" 1
349 1 36 TYR HA 1 39 LEU QB . . 4.940 3.323 2.898 3.632 . 0 0 "[ . 1 . 2]" 1
350 1 37 ILE H 1 37 ILE HB . . 3.070 2.376 2.326 2.464 . 0 0 "[ . 1 . 2]" 1
351 1 37 ILE H 1 37 ILE MD . . 4.680 2.764 2.304 3.618 . 0 0 "[ . 1 . 2]" 1
352 1 37 ILE H 1 37 ILE HG12 . . 4.130 3.980 2.282 4.197 0.067 17 0 "[ . 1 . 2]" 1
353 1 37 ILE H 1 37 ILE QG . . 3.310 2.904 2.256 3.129 . 0 0 "[ . 1 . 2]" 1
354 1 37 ILE H 1 37 ILE HG13 . . 4.130 3.102 2.955 3.744 . 0 0 "[ . 1 . 2]" 1
355 1 37 ILE H 1 37 ILE MG . . 4.160 3.724 3.698 3.759 . 0 0 "[ . 1 . 2]" 1
356 1 37 ILE H 1 38 GLU H . . 3.750 2.544 2.378 2.766 . 0 0 "[ . 1 . 2]" 1
357 1 37 ILE HA 1 37 ILE MD . . 4.000 3.432 2.023 3.632 . 0 0 "[ . 1 . 2]" 1
358 1 37 ILE HA 1 37 ILE HG12 . . 4.210 3.160 2.823 3.397 . 0 0 "[ . 1 . 2]" 1
359 1 37 ILE HA 1 37 ILE QG . . 3.580 2.255 2.168 2.851 . 0 0 "[ . 1 . 2]" 1
360 1 37 ILE HA 1 37 ILE HG13 . . 4.210 2.384 2.205 3.732 . 0 0 "[ . 1 . 2]" 1
361 1 37 ILE HA 1 37 ILE MG . . 3.620 2.472 2.417 2.514 . 0 0 "[ . 1 . 2]" 1
362 1 37 ILE HA 1 40 SER H . . 5.030 3.595 3.439 3.774 . 0 0 "[ . 1 . 2]" 1
363 1 37 ILE HA 1 40 SER QB . . 4.570 2.530 2.229 3.744 . 0 0 "[ . 1 . 2]" 1
364 1 37 ILE HB 1 37 ILE MG . . 2.510 2.125 2.123 2.127 . 0 0 "[ . 1 . 2]" 1
365 1 37 ILE HB 1 38 GLU H . . 3.660 2.461 2.198 2.738 . 0 0 "[ . 1 . 2]" 1
366 1 37 ILE QG 1 38 GLU H . . 5.050 4.248 3.881 4.385 . 0 0 "[ . 1 . 2]" 1
367 1 37 ILE MG 1 38 GLU H . . 4.530 2.983 2.802 3.272 . 0 0 "[ . 1 . 2]" 1
368 1 37 ILE MG 1 40 SER H . . 5.500 4.615 4.360 4.808 . 0 0 "[ . 1 . 2]" 1
369 1 38 GLU H 1 38 GLU QB . . 3.120 2.229 2.046 2.449 . 0 0 "[ . 1 . 2]" 1
370 1 38 GLU H 1 38 GLU QG . . 4.820 3.397 2.381 3.995 . 0 0 "[ . 1 . 2]" 1
371 1 38 GLU H 1 39 LEU H . . 3.500 2.948 2.784 2.997 . 0 0 "[ . 1 . 2]" 1
372 1 38 GLU HA 1 38 GLU QG . . 3.610 2.359 2.150 2.627 . 0 0 "[ . 1 . 2]" 1
373 1 38 GLU QB 1 39 LEU H . . 3.690 2.257 2.152 2.395 . 0 0 "[ . 1 . 2]" 1
374 1 39 LEU H 1 39 LEU QB . . 3.180 2.223 2.186 2.250 . 0 0 "[ . 1 . 2]" 1
375 1 39 LEU H 1 39 LEU MD1 . . 4.300 3.210 1.883 3.886 . 0 0 "[ . 1 . 2]" 1
376 1 39 LEU H 1 39 LEU MD2 . . 4.080 2.676 2.046 3.776 . 0 0 "[ . 1 . 2]" 1
377 1 39 LEU H 1 39 LEU HG . . 3.780 3.836 3.811 3.953 0.173 3 0 "[ . 1 . 2]" 1
378 1 39 LEU H 1 40 SER H . . 3.560 2.749 2.698 2.835 . 0 0 "[ . 1 . 2]" 1
379 1 39 LEU HA 1 39 LEU MD1 . . 3.020 2.240 2.001 2.528 . 0 0 "[ . 1 . 2]" 1
380 1 39 LEU QB 1 40 SER H . . 3.670 2.706 2.530 2.750 . 0 0 "[ . 1 . 2]" 1
381 1 40 SER H 1 40 SER QB . . 3.130 2.201 2.051 2.584 . 0 0 "[ . 1 . 2]" 1
382 1 40 SER HA 1 42 ASP QB . . 4.210 4.161 3.961 4.430 0.220 20 0 "[ . 1 . 2]" 1
383 1 42 ASP H 1 43 LEU H . . 4.520 3.731 2.143 4.524 0.004 1 0 "[ . 1 . 2]" 1
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