NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411408 |
2aqa   |
6846 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2aqa
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 404
_Distance_constraint_stats_list.Viol_count 692
_Distance_constraint_stats_list.Viol_total 334.738
_Distance_constraint_stats_list.Viol_max 0.192
_Distance_constraint_stats_list.Viol_rms 0.0109
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0242
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 HIS 0.516 0.192 8 0 "[ . 1 . 2]"
1 2 LEU 0.758 0.192 8 0 "[ . 1 . 2]"
1 3 MET 0.748 0.054 7 0 "[ . 1 . 2]"
1 4 TYR 2.110 0.119 13 0 "[ . 1 . 2]"
1 5 THR 0.136 0.018 8 0 "[ . 1 . 2]"
1 6 LEU 1.816 0.106 13 0 "[ . 1 . 2]"
1 7 GLY 0.853 0.106 13 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 0.018 0.018 13 0 "[ . 1 . 2]"
1 10 GLY 0.277 0.048 13 0 "[ . 1 . 2]"
1 11 LYS 0.342 0.037 11 0 "[ . 1 . 2]"
1 12 ARG 1.801 0.150 13 0 "[ . 1 . 2]"
1 13 ILE 1.780 0.150 13 0 "[ . 1 . 2]"
1 14 TYR 0.792 0.094 13 0 "[ . 1 . 2]"
1 15 THR 0.987 0.136 16 0 "[ . 1 . 2]"
1 16 LEU 0.656 0.054 15 0 "[ . 1 . 2]"
1 17 LYS 0.402 0.080 4 0 "[ . 1 . 2]"
1 18 LYS 0.152 0.067 3 0 "[ . 1 . 2]"
1 19 VAL 0.161 0.022 2 0 "[ . 1 . 2]"
1 20 THR 0.228 0.138 12 0 "[ . 1 . 2]"
1 21 GLU 0.283 0.138 12 0 "[ . 1 . 2]"
1 22 SER 0.043 0.010 15 0 "[ . 1 . 2]"
1 23 GLY 0.019 0.009 17 0 "[ . 1 . 2]"
1 24 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ILE 0.518 0.161 16 0 "[ . 1 . 2]"
1 26 THR 0.218 0.152 14 0 "[ . 1 . 2]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 HIS 0.017 0.017 5 0 "[ . 1 . 2]"
1 31 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ARG 0.560 0.079 19 0 "[ . 1 . 2]"
1 34 PHE 0.117 0.019 14 0 "[ . 1 . 2]"
1 35 SER 0.020 0.010 15 0 "[ . 1 . 2]"
1 36 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASP 0.274 0.055 4 0 "[ . 1 . 2]"
1 38 ASP 1.065 0.159 7 0 "[ . 1 . 2]"
1 39 LYS 0.867 0.159 7 0 "[ . 1 . 2]"
1 40 TYR 0.996 0.115 11 0 "[ . 1 . 2]"
1 41 SER 0.050 0.008 4 0 "[ . 1 . 2]"
1 42 ARG 0.103 0.091 5 0 "[ . 1 . 2]"
1 43 GLN 0.745 0.091 5 0 "[ . 1 . 2]"
1 44 ARG 0.640 0.100 18 0 "[ . 1 . 2]"
1 45 VAL 0.934 0.070 3 0 "[ . 1 . 2]"
1 46 THR 1.179 0.183 12 0 "[ . 1 . 2]"
1 47 LEU 0.549 0.095 16 0 "[ . 1 . 2]"
1 48 LYS 0.446 0.108 16 0 "[ . 1 . 2]"
1 49 LYS 0.058 0.056 6 0 "[ . 1 . 2]"
1 50 ARG 0.117 0.071 11 0 "[ . 1 . 2]"
1 51 PHE 0.026 0.012 14 0 "[ . 1 . 2]"
1 52 GLY 0.013 0.012 14 0 "[ . 1 . 2]"
1 53 LEU 0.706 0.181 6 0 "[ . 1 . 2]"
1 54 VAL 0.797 0.181 6 0 "[ . 1 . 2]"
1 55 PRO 0.059 0.059 18 0 "[ . 1 . 2]"
1 56 GLY 0.059 0.059 18 0 "[ . 1 . 2]"
1 57 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 HIS H1 1 2 LEU HA . . 4.400 4.408 4.228 4.592 0.192 8 0 "[ . 1 . 2]" 1
2 1 1 HIS QB 1 2 LEU H . . 4.400 3.488 2.573 4.004 . 0 0 "[ . 1 . 2]" 1
3 1 1 HIS QB 1 2 LEU HG . . 4.760 4.681 3.437 4.775 0.015 10 0 "[ . 1 . 2]" 1
4 1 2 LEU H 1 2 LEU MD1 . . 5.110 3.127 1.937 4.510 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU H 1 2 LEU MD2 . . 5.420 3.521 2.581 4.327 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU HA 1 2 LEU HB2 . . 3.000 2.977 2.508 3.015 0.015 4 0 "[ . 1 . 2]" 1
7 1 2 LEU HA 1 2 LEU MD1 . . 3.890 3.795 3.456 3.909 0.019 10 0 "[ . 1 . 2]" 1
8 1 2 LEU HA 1 2 LEU MD2 . . 4.510 2.765 2.048 3.949 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU HA 1 3 MET H . . 3.000 2.312 2.142 2.587 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU HB2 1 3 MET H . . 4.710 3.727 2.891 4.354 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU HB2 1 4 TYR H . . 4.500 3.264 2.437 4.447 . 0 0 "[ . 1 . 2]" 1
12 1 2 LEU HB3 1 3 MET H . . 4.550 2.927 2.278 4.433 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU HB3 1 4 TYR H . . 4.200 2.922 2.520 4.197 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU MD2 1 3 MET H . . 5.500 3.889 2.795 5.053 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU MD2 1 4 TYR H . . 5.500 4.342 2.959 4.960 . 0 0 "[ . 1 . 2]" 1
16 1 3 MET H 1 3 MET HB2 . . 3.950 2.865 2.298 3.774 . 0 0 "[ . 1 . 2]" 1
17 1 3 MET H 1 3 MET HB3 . . 4.000 3.362 2.949 3.720 . 0 0 "[ . 1 . 2]" 1
18 1 3 MET H 1 3 MET ME . . 5.500 4.215 2.205 5.195 . 0 0 "[ . 1 . 2]" 1
19 1 3 MET H 1 3 MET HG3 . . 4.820 3.675 2.503 4.597 . 0 0 "[ . 1 . 2]" 1
20 1 3 MET H 1 4 TYR H . . 4.000 2.577 2.187 2.922 . 0 0 "[ . 1 . 2]" 1
21 1 3 MET H 1 4 TYR QB . . 5.500 4.291 4.134 4.457 . 0 0 "[ . 1 . 2]" 1
22 1 3 MET H 1 4 TYR QD . . 4.890 2.527 2.201 3.196 . 0 0 "[ . 1 . 2]" 1
23 1 3 MET HA 1 4 TYR H . . 3.000 2.980 2.816 3.026 0.026 7 0 "[ . 1 . 2]" 1
24 1 3 MET HB2 1 4 TYR H . . 4.400 4.235 3.994 4.442 0.042 14 0 "[ . 1 . 2]" 1
25 1 3 MET HB3 1 4 TYR H . . 4.500 4.383 4.008 4.554 0.054 7 0 "[ . 1 . 2]" 1
26 1 4 TYR H 1 4 TYR QB . . 3.620 3.249 3.199 3.307 . 0 0 "[ . 1 . 2]" 1
27 1 4 TYR H 1 4 TYR QD . . 4.030 2.819 2.596 3.412 . 0 0 "[ . 1 . 2]" 1
28 1 4 TYR H 1 5 THR H . . 4.890 4.109 4.020 4.267 . 0 0 "[ . 1 . 2]" 1
29 1 4 TYR H 1 5 THR MG . . 4.800 4.442 4.239 4.595 . 0 0 "[ . 1 . 2]" 1
30 1 4 TYR H 1 6 LEU MD2 . . 5.500 5.510 5.501 5.538 0.038 13 0 "[ . 1 . 2]" 1
31 1 4 TYR H 1 14 TYR HA . . 5.500 5.190 4.784 5.387 . 0 0 "[ . 1 . 2]" 1
32 1 4 TYR H 1 16 LEU HA . . 5.000 5.008 5.002 5.018 0.018 15 0 "[ . 1 . 2]" 1
33 1 4 TYR HA 1 5 THR H . . 2.400 2.166 2.140 2.255 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR HA 1 13 ILE H . . 5.000 4.404 4.076 4.728 . 0 0 "[ . 1 . 2]" 1
35 1 4 TYR HA 1 14 TYR HA . . 2.800 2.801 2.577 2.894 0.094 13 0 "[ . 1 . 2]" 1
36 1 4 TYR HA 1 15 THR H . . 4.800 2.384 1.948 4.237 . 0 0 "[ . 1 . 2]" 1
37 1 4 TYR QB 1 5 THR H . . 3.310 3.118 2.758 3.261 . 0 0 "[ . 1 . 2]" 1
38 1 4 TYR QB 1 5 THR MG . . 5.030 4.812 4.475 5.036 0.006 17 0 "[ . 1 . 2]" 1
39 1 4 TYR QB 1 6 LEU MD2 . . 5.500 4.112 3.851 4.421 . 0 0 "[ . 1 . 2]" 1
40 1 4 TYR QB 1 12 ARG HA . . 5.500 4.215 3.991 4.444 . 0 0 "[ . 1 . 2]" 1
41 1 4 TYR QB 1 12 ARG HB3 . . 4.500 3.947 3.246 4.570 0.070 13 0 "[ . 1 . 2]" 1
42 1 4 TYR QB 1 13 ILE H . . 4.130 2.700 2.447 3.014 . 0 0 "[ . 1 . 2]" 1
43 1 4 TYR QB 1 14 TYR HA . . 4.000 2.293 1.925 2.655 . 0 0 "[ . 1 . 2]" 1
44 1 4 TYR QB 1 14 TYR QD . . 5.060 2.771 1.928 3.627 . 0 0 "[ . 1 . 2]" 1
45 1 4 TYR QB 1 15 THR H . . 4.000 3.348 2.987 4.069 0.069 13 0 "[ . 1 . 2]" 1
46 1 4 TYR QD 1 5 THR H . . 4.370 4.220 3.745 4.382 0.012 16 0 "[ . 1 . 2]" 1
47 1 4 TYR QD 1 6 LEU H . . 5.500 5.141 4.260 5.472 . 0 0 "[ . 1 . 2]" 1
48 1 4 TYR QD 1 6 LEU MD2 . . 4.500 2.364 2.042 2.835 . 0 0 "[ . 1 . 2]" 1
49 1 4 TYR QD 1 12 ARG HA . . 4.800 2.726 2.342 3.554 . 0 0 "[ . 1 . 2]" 1
50 1 4 TYR QD 1 12 ARG HB3 . . 5.500 2.482 2.003 3.015 . 0 0 "[ . 1 . 2]" 1
51 1 4 TYR QD 1 12 ARG HD3 . . 4.800 4.325 3.636 4.781 . 0 0 "[ . 1 . 2]" 1
52 1 4 TYR QD 1 12 ARG HG3 . . 4.930 4.403 4.047 4.929 . 0 0 "[ . 1 . 2]" 1
53 1 4 TYR QD 1 13 ILE H . . 5.200 2.554 2.129 3.084 . 0 0 "[ . 1 . 2]" 1
54 1 4 TYR QE 1 6 LEU MD1 . . 4.800 3.726 3.198 4.388 . 0 0 "[ . 1 . 2]" 1
55 1 4 TYR QE 1 6 LEU MD2 . . 3.510 2.103 1.909 2.772 . 0 0 "[ . 1 . 2]" 1
56 1 4 TYR QE 1 12 ARG HA . . 4.800 3.662 2.978 4.839 0.039 13 0 "[ . 1 . 2]" 1
57 1 4 TYR QE 1 12 ARG HD3 . . 4.800 3.283 2.471 4.505 . 0 0 "[ . 1 . 2]" 1
58 1 4 TYR QE 1 12 ARG HG2 . . 4.800 3.711 2.036 4.919 0.119 13 0 "[ . 1 . 2]" 1
59 1 4 TYR QE 1 12 ARG HG3 . . 4.800 4.273 3.769 4.764 . 0 0 "[ . 1 . 2]" 1
60 1 5 THR H 1 5 THR HB . . 4.060 3.640 3.600 3.696 . 0 0 "[ . 1 . 2]" 1
61 1 5 THR H 1 5 THR MG . . 2.750 2.477 2.259 2.750 0.000 17 0 "[ . 1 . 2]" 1
62 1 5 THR H 1 6 LEU MD2 . . 5.000 4.954 4.840 5.009 0.009 19 0 "[ . 1 . 2]" 1
63 1 5 THR H 1 13 ILE H . . 4.220 3.665 3.439 3.923 . 0 0 "[ . 1 . 2]" 1
64 1 5 THR H 1 13 ILE HB . . 4.340 3.678 3.073 4.348 0.008 12 0 "[ . 1 . 2]" 1
65 1 5 THR H 1 13 ILE MG . . 5.500 4.211 3.754 4.825 . 0 0 "[ . 1 . 2]" 1
66 1 5 THR H 1 14 TYR HA . . 5.200 4.107 3.847 4.330 . 0 0 "[ . 1 . 2]" 1
67 1 5 THR HA 1 5 THR MG . . 2.420 2.340 2.124 2.438 0.018 8 0 "[ . 1 . 2]" 1
68 1 5 THR HA 1 6 LEU H . . 2.400 2.283 2.198 2.413 0.013 5 0 "[ . 1 . 2]" 1
69 1 5 THR HB 1 6 LEU H . . 3.000 2.733 2.360 3.003 0.003 7 0 "[ . 1 . 2]" 1
70 1 5 THR MG 1 6 LEU H . . 4.030 3.760 3.479 4.018 . 0 0 "[ . 1 . 2]" 1
71 1 6 LEU H 1 6 LEU HB2 . . 3.910 2.491 2.444 2.562 . 0 0 "[ . 1 . 2]" 1
72 1 6 LEU H 1 6 LEU HB3 . . 3.970 3.668 3.618 3.731 . 0 0 "[ . 1 . 2]" 1
73 1 6 LEU H 1 6 LEU MD1 . . 4.680 4.004 3.884 4.160 . 0 0 "[ . 1 . 2]" 1
74 1 6 LEU H 1 6 LEU MD2 . . 4.550 3.486 3.333 3.681 . 0 0 "[ . 1 . 2]" 1
75 1 6 LEU H 1 6 LEU HG . . 4.330 2.753 2.545 3.027 . 0 0 "[ . 1 . 2]" 1
76 1 6 LEU HA 1 6 LEU MD2 . . 4.630 1.954 1.945 2.037 . 0 0 "[ . 1 . 2]" 1
77 1 6 LEU HA 1 7 GLY H . . 2.500 2.354 2.239 2.445 . 0 0 "[ . 1 . 2]" 1
78 1 6 LEU HA 1 11 LYS H . . 5.000 4.722 4.406 5.021 0.021 13 0 "[ . 1 . 2]" 1
79 1 6 LEU HA 1 12 ARG HA . . 2.600 2.560 1.996 2.617 0.017 9 0 "[ . 1 . 2]" 1
80 1 6 LEU HA 1 13 ILE H . . 4.500 3.569 3.376 3.734 . 0 0 "[ . 1 . 2]" 1
81 1 6 LEU HB2 1 7 GLY H . . 4.610 3.712 3.551 3.976 . 0 0 "[ . 1 . 2]" 1
82 1 6 LEU HB2 1 10 GLY H . . 5.500 5.514 5.501 5.548 0.048 13 0 "[ . 1 . 2]" 1
83 1 6 LEU HB3 1 6 LEU HG . . 3.000 3.014 3.010 3.015 0.015 1 0 "[ . 1 . 2]" 1
84 1 6 LEU HB3 1 7 GLY H . . 4.170 2.551 2.329 2.871 . 0 0 "[ . 1 . 2]" 1
85 1 6 LEU HB3 1 7 GLY HA3 . . 5.500 4.696 4.570 4.862 . 0 0 "[ . 1 . 2]" 1
86 1 6 LEU HB3 1 10 GLY H . . 5.500 4.159 4.080 4.270 . 0 0 "[ . 1 . 2]" 1
87 1 6 LEU MD1 1 10 GLY H . . 5.500 5.103 4.959 5.256 . 0 0 "[ . 1 . 2]" 1
88 1 6 LEU MD1 1 11 LYS H . . 5.500 5.329 5.135 5.509 0.009 13 0 "[ . 1 . 2]" 1
89 1 6 LEU MD2 1 7 GLY H . . 4.170 3.251 3.184 3.383 . 0 0 "[ . 1 . 2]" 1
90 1 6 LEU MD2 1 7 GLY HA2 . . 5.500 5.542 5.507 5.606 0.106 13 0 "[ . 1 . 2]" 1
91 1 6 LEU MD2 1 7 GLY HA3 . . 5.500 5.323 5.269 5.444 . 0 0 "[ . 1 . 2]" 1
92 1 6 LEU MD2 1 10 GLY H . . 5.500 5.202 5.017 5.428 . 0 0 "[ . 1 . 2]" 1
93 1 6 LEU MD2 1 11 LYS H . . 4.860 4.523 4.271 4.872 0.012 13 0 "[ . 1 . 2]" 1
94 1 6 LEU MD2 1 12 ARG H . . 4.500 3.600 3.279 3.972 . 0 0 "[ . 1 . 2]" 1
95 1 6 LEU MD2 1 12 ARG HA . . 4.350 2.061 1.890 2.402 . 0 0 "[ . 1 . 2]" 1
96 1 6 LEU MD2 1 12 ARG HE . . 5.420 4.666 3.435 5.423 0.003 8 0 "[ . 1 . 2]" 1
97 1 7 GLY H 1 7 GLY HA3 . . 2.400 2.372 2.344 2.400 . 0 0 "[ . 1 . 2]" 1
98 1 7 GLY H 1 8 PRO QD . . 4.460 4.188 4.088 4.267 . 0 0 "[ . 1 . 2]" 1
99 1 7 GLY H 1 10 GLY H . . 5.410 3.335 3.033 3.747 . 0 0 "[ . 1 . 2]" 1
100 1 7 GLY H 1 11 LYS H . . 4.000 2.748 2.332 3.191 . 0 0 "[ . 1 . 2]" 1
101 1 7 GLY H 1 13 ILE HG13 . . 4.510 4.346 3.971 4.521 0.011 13 0 "[ . 1 . 2]" 1
102 1 7 GLY HA2 1 8 PRO QD . . 3.510 2.440 2.347 2.551 . 0 0 "[ . 1 . 2]" 1
103 1 7 GLY HA2 1 9 ASP H . . 4.850 4.275 4.090 4.616 . 0 0 "[ . 1 . 2]" 1
104 1 7 GLY HA3 1 8 PRO QD . . 3.650 2.120 2.023 2.209 . 0 0 "[ . 1 . 2]" 1
105 1 8 PRO HA 1 10 GLY H . . 4.500 4.221 3.864 4.493 . 0 0 "[ . 1 . 2]" 1
106 1 8 PRO QD 1 9 ASP H . . 3.500 2.694 2.602 2.778 . 0 0 "[ . 1 . 2]" 1
107 1 8 PRO QG 1 9 ASP H . . 4.200 2.738 2.290 2.989 . 0 0 "[ . 1 . 2]" 1
108 1 9 ASP H 1 9 ASP HB2 . . 3.870 2.948 2.541 3.731 . 0 0 "[ . 1 . 2]" 1
109 1 9 ASP H 1 9 ASP HB3 . . 3.790 2.756 2.408 3.130 . 0 0 "[ . 1 . 2]" 1
110 1 9 ASP H 1 11 LYS H . . 4.400 3.188 2.915 3.355 . 0 0 "[ . 1 . 2]" 1
111 1 9 ASP HA 1 9 ASP HB2 . . 2.650 2.536 2.356 2.668 0.018 13 0 "[ . 1 . 2]" 1
112 1 9 ASP HA 1 11 LYS H . . 5.200 4.810 4.538 4.982 . 0 0 "[ . 1 . 2]" 1
113 1 9 ASP HB2 1 10 GLY H . . 5.200 4.136 3.860 4.499 . 0 0 "[ . 1 . 2]" 1
114 1 9 ASP HB2 1 11 LYS H . . 5.200 4.677 4.123 5.199 . 0 0 "[ . 1 . 2]" 1
115 1 9 ASP HB3 1 10 GLY H . . 5.200 3.523 3.032 4.615 . 0 0 "[ . 1 . 2]" 1
116 1 9 ASP HB3 1 11 LYS H . . 5.500 3.673 2.898 5.325 . 0 0 "[ . 1 . 2]" 1
117 1 10 GLY H 1 11 LYS H . . 3.490 2.113 1.894 2.543 . 0 0 "[ . 1 . 2]" 1
118 1 10 GLY H 1 11 LYS QB . . 4.500 4.039 3.615 4.488 . 0 0 "[ . 1 . 2]" 1
119 1 11 LYS H 1 11 LYS QB . . 2.730 2.293 2.097 2.681 . 0 0 "[ . 1 . 2]" 1
120 1 11 LYS H 1 11 LYS QG . . 4.120 3.134 1.926 4.097 . 0 0 "[ . 1 . 2]" 1
121 1 11 LYS H 1 12 ARG H . . 4.580 4.502 4.347 4.617 0.037 11 0 "[ . 1 . 2]" 1
122 1 11 LYS HA 1 12 ARG H . . 2.400 2.219 2.140 2.413 0.013 4 0 "[ . 1 . 2]" 1
123 1 11 LYS QB 1 12 ARG H . . 3.540 3.299 2.384 3.556 0.016 15 0 "[ . 1 . 2]" 1
124 1 11 LYS QG 1 12 ARG H . . 4.630 3.529 1.996 4.565 . 0 0 "[ . 1 . 2]" 1
125 1 12 ARG H 1 12 ARG HB2 . . 4.130 3.132 2.612 3.643 . 0 0 "[ . 1 . 2]" 1
126 1 12 ARG H 1 12 ARG HB3 . . 3.570 3.276 2.688 3.617 0.047 15 0 "[ . 1 . 2]" 1
127 1 12 ARG H 1 12 ARG HD2 . . 5.000 4.040 3.643 4.748 . 0 0 "[ . 1 . 2]" 1
128 1 12 ARG H 1 12 ARG HD3 . . 5.330 3.860 2.366 4.779 . 0 0 "[ . 1 . 2]" 1
129 1 12 ARG H 1 12 ARG HG2 . . 4.280 2.596 1.926 3.388 . 0 0 "[ . 1 . 2]" 1
130 1 12 ARG H 1 12 ARG HG3 . . 5.230 2.795 1.948 3.608 . 0 0 "[ . 1 . 2]" 1
131 1 12 ARG HA 1 12 ARG HG2 . . 3.700 3.140 2.568 3.695 . 0 0 "[ . 1 . 2]" 1
132 1 12 ARG HA 1 13 ILE H . . 2.400 2.250 2.213 2.384 . 0 0 "[ . 1 . 2]" 1
133 1 12 ARG HB2 1 12 ARG HE . . 4.750 4.188 2.543 4.752 0.002 11 0 "[ . 1 . 2]" 1
134 1 12 ARG HB2 1 13 ILE H . . 3.800 3.316 2.481 3.822 0.022 7 0 "[ . 1 . 2]" 1
135 1 12 ARG HB2 1 14 TYR H . . 5.500 4.920 4.075 5.515 0.015 16 0 "[ . 1 . 2]" 1
136 1 12 ARG HB2 1 14 TYR QE . . 5.500 4.529 3.750 5.501 0.001 13 0 "[ . 1 . 2]" 1
137 1 12 ARG HG2 1 13 ILE H . . 4.500 4.516 4.408 4.650 0.150 13 0 "[ . 1 . 2]" 1
138 1 13 ILE H 1 13 ILE HB . . 3.520 2.864 2.829 2.897 . 0 0 "[ . 1 . 2]" 1
139 1 13 ILE H 1 13 ILE MD . . 5.110 4.271 4.129 4.437 . 0 0 "[ . 1 . 2]" 1
140 1 13 ILE H 1 13 ILE HG12 . . 4.500 4.175 4.125 4.225 . 0 0 "[ . 1 . 2]" 1
141 1 13 ILE H 1 13 ILE HG13 . . 4.970 3.111 2.964 3.298 . 0 0 "[ . 1 . 2]" 1
142 1 13 ILE HA 1 13 ILE HB . . 2.990 3.020 3.019 3.022 0.032 15 0 "[ . 1 . 2]" 1
143 1 13 ILE HA 1 13 ILE MD . . 4.070 3.843 3.795 3.881 . 0 0 "[ . 1 . 2]" 1
144 1 13 ILE HA 1 13 ILE HG13 . . 2.980 2.995 2.968 3.032 0.052 9 0 "[ . 1 . 2]" 1
145 1 13 ILE HA 1 13 ILE MG . . 2.780 2.360 2.285 2.426 . 0 0 "[ . 1 . 2]" 1
146 1 13 ILE HA 1 14 TYR H . . 2.400 2.168 2.140 2.264 . 0 0 "[ . 1 . 2]" 1
147 1 13 ILE HB 1 13 ILE HG13 . . 3.000 2.490 2.452 2.521 . 0 0 "[ . 1 . 2]" 1
148 1 13 ILE HB 1 14 TYR H . . 4.390 4.377 4.272 4.443 0.053 11 0 "[ . 1 . 2]" 1
149 1 13 ILE HG12 1 13 ILE MG . . 3.120 2.357 2.290 2.420 . 0 0 "[ . 1 . 2]" 1
150 1 13 ILE HG13 1 13 ILE MG . . 3.480 3.195 3.184 3.203 . 0 0 "[ . 1 . 2]" 1
151 1 13 ILE HG13 1 14 TYR H . . 5.500 5.075 5.027 5.122 . 0 0 "[ . 1 . 2]" 1
152 1 13 ILE MG 1 14 TYR H . . 4.200 3.037 2.760 3.491 . 0 0 "[ . 1 . 2]" 1
153 1 13 ILE MG 1 15 THR H . . 4.800 4.181 2.689 4.893 0.093 13 0 "[ . 1 . 2]" 1
154 1 14 TYR H 1 14 TYR HB2 . . 3.870 2.467 2.207 2.699 . 0 0 "[ . 1 . 2]" 1
155 1 14 TYR H 1 14 TYR HB3 . . 4.080 3.564 3.509 3.609 . 0 0 "[ . 1 . 2]" 1
156 1 14 TYR H 1 14 TYR QD . . 3.960 2.577 1.962 3.138 . 0 0 "[ . 1 . 2]" 1
157 1 14 TYR H 1 14 TYR QE . . 5.500 4.346 3.947 4.812 . 0 0 "[ . 1 . 2]" 1
158 1 14 TYR H 1 15 THR H . . 4.800 4.300 3.677 4.590 . 0 0 "[ . 1 . 2]" 1
159 1 14 TYR HA 1 14 TYR HB2 . . 3.000 3.008 2.975 3.025 0.025 13 0 "[ . 1 . 2]" 1
160 1 14 TYR HA 1 14 TYR HB3 . . 3.000 2.519 2.380 2.674 . 0 0 "[ . 1 . 2]" 1
161 1 14 TYR HA 1 15 THR H . . 2.600 2.234 2.137 2.645 0.045 13 0 "[ . 1 . 2]" 1
162 1 14 TYR HB2 1 15 THR H . . 4.780 4.349 3.150 4.572 . 0 0 "[ . 1 . 2]" 1
163 1 14 TYR HB2 1 16 LEU H . . 5.500 5.190 4.667 5.527 0.027 15 0 "[ . 1 . 2]" 1
164 1 14 TYR HB3 1 15 THR H . . 4.650 3.685 1.975 4.371 . 0 0 "[ . 1 . 2]" 1
165 1 14 TYR HB3 1 16 LEU H . . 5.430 4.021 3.581 4.605 . 0 0 "[ . 1 . 2]" 1
166 1 14 TYR QD 1 15 THR H . . 4.760 4.367 3.224 4.710 . 0 0 "[ . 1 . 2]" 1
167 1 14 TYR QD 1 16 LEU H . . 5.100 4.833 4.167 5.108 0.008 13 0 "[ . 1 . 2]" 1
168 1 15 THR H 1 15 THR HB . . 3.800 3.302 2.798 3.936 0.136 16 0 "[ . 1 . 2]" 1
169 1 15 THR H 1 15 THR MG . . 3.940 3.161 1.926 4.007 0.067 2 0 "[ . 1 . 2]" 1
170 1 15 THR H 1 16 LEU QB . . 5.500 4.103 3.608 5.075 . 0 0 "[ . 1 . 2]" 1
171 1 15 THR HA 1 16 LEU H . . 3.140 2.974 2.661 3.175 0.035 11 0 "[ . 1 . 2]" 1
172 1 15 THR HB 1 16 LEU H . . 4.520 4.300 3.748 4.574 0.054 15 0 "[ . 1 . 2]" 1
173 1 15 THR MG 1 16 LEU H . . 4.500 3.982 3.253 4.410 . 0 0 "[ . 1 . 2]" 1
174 1 15 THR MG 1 17 LYS H . . 5.420 4.507 2.116 5.427 0.007 12 0 "[ . 1 . 2]" 1
175 1 16 LEU H 1 16 LEU QB . . 3.200 2.356 2.129 2.849 . 0 0 "[ . 1 . 2]" 1
176 1 16 LEU H 1 16 LEU MD2 . . 4.800 3.471 2.094 4.244 . 0 0 "[ . 1 . 2]" 1
177 1 16 LEU H 1 16 LEU HG . . 5.000 3.813 2.360 5.002 0.002 3 0 "[ . 1 . 2]" 1
178 1 16 LEU HA 1 16 LEU MD2 . . 4.690 3.398 2.026 4.100 . 0 0 "[ . 1 . 2]" 1
179 1 16 LEU QB 1 17 LYS H . . 4.000 3.303 2.236 4.041 0.041 16 0 "[ . 1 . 2]" 1
180 1 16 LEU MD1 1 17 LYS H . . 5.200 3.541 2.304 5.134 . 0 0 "[ . 1 . 2]" 1
181 1 16 LEU MD1 1 18 LYS H . . 4.500 4.138 1.945 4.513 0.013 7 0 "[ . 1 . 2]" 1
182 1 16 LEU MD2 1 17 LYS H . . 4.800 4.166 2.958 4.805 0.005 7 0 "[ . 1 . 2]" 1
183 1 17 LYS H 1 17 LYS HA . . 2.800 2.708 2.276 2.871 0.071 16 0 "[ . 1 . 2]" 1
184 1 17 LYS H 1 17 LYS QB . . 3.200 2.409 2.042 3.199 . 0 0 "[ . 1 . 2]" 1
185 1 17 LYS H 1 17 LYS QG . . 3.840 2.981 1.932 3.920 0.080 4 0 "[ . 1 . 2]" 1
186 1 17 LYS HA 1 18 LYS H . . 3.500 2.821 2.162 3.567 0.067 3 0 "[ . 1 . 2]" 1
187 1 17 LYS QB 1 18 LYS H . . 4.000 3.354 2.119 3.979 . 0 0 "[ . 1 . 2]" 1
188 1 17 LYS QG 1 18 LYS H . . 4.810 3.900 2.033 4.575 . 0 0 "[ . 1 . 2]" 1
189 1 18 LYS H 1 18 LYS HA . . 2.800 2.760 2.274 2.815 0.015 7 0 "[ . 1 . 2]" 1
190 1 18 LYS QG 1 19 VAL H . . 4.930 3.196 2.089 4.317 . 0 0 "[ . 1 . 2]" 1
191 1 19 VAL H 1 19 VAL HB . . 3.530 2.812 2.518 3.224 . 0 0 "[ . 1 . 2]" 1
192 1 19 VAL H 1 19 VAL QG . . 3.460 2.189 2.001 2.871 . 0 0 "[ . 1 . 2]" 1
193 1 19 VAL HA 1 19 VAL HB . . 3.000 2.695 2.453 3.022 0.022 2 0 "[ . 1 . 2]" 1
194 1 19 VAL HA 1 19 VAL QG . . 3.310 2.151 2.035 2.259 . 0 0 "[ . 1 . 2]" 1
195 1 19 VAL HA 1 20 THR H . . 2.440 2.210 2.140 2.287 . 0 0 "[ . 1 . 2]" 1
196 1 19 VAL HB 1 20 THR H . . 4.190 4.045 3.738 4.189 . 0 0 "[ . 1 . 2]" 1
197 1 19 VAL QG 1 20 THR H . . 2.770 2.250 2.001 2.680 . 0 0 "[ . 1 . 2]" 1
198 1 19 VAL QG 1 21 GLU H . . 4.860 3.731 1.939 4.845 . 0 0 "[ . 1 . 2]" 1
199 1 19 VAL QG 1 22 SER H . . 5.220 4.864 4.038 5.221 0.001 6 0 "[ . 1 . 2]" 1
200 1 20 THR H 1 20 THR HB . . 3.600 2.807 2.507 3.198 . 0 0 "[ . 1 . 2]" 1
201 1 20 THR H 1 20 THR MG . . 3.800 2.750 1.951 3.812 0.012 20 0 "[ . 1 . 2]" 1
202 1 20 THR H 1 21 GLU H . . 4.480 3.771 2.084 4.508 0.028 15 0 "[ . 1 . 2]" 1
203 1 20 THR HA 1 21 GLU QG . . 5.500 4.711 3.248 5.638 0.138 12 0 "[ . 1 . 2]" 1
204 1 20 THR HB 1 21 GLU H . . 4.700 3.602 1.953 4.451 . 0 0 "[ . 1 . 2]" 1
205 1 20 THR MG 1 21 GLU H . . 4.500 2.997 1.949 3.553 . 0 0 "[ . 1 . 2]" 1
206 1 20 THR MG 1 21 GLU HB2 . . 5.500 4.894 3.864 5.450 . 0 0 "[ . 1 . 2]" 1
207 1 20 THR MG 1 22 SER H . . 5.370 4.200 1.955 5.373 0.003 1 0 "[ . 1 . 2]" 1
208 1 21 GLU H 1 21 GLU HB2 . . 3.850 2.820 2.068 3.816 . 0 0 "[ . 1 . 2]" 1
209 1 21 GLU H 1 21 GLU HB3 . . 3.930 3.198 2.307 3.953 0.023 17 0 "[ . 1 . 2]" 1
210 1 21 GLU H 1 21 GLU QG . . 4.200 2.809 1.938 4.001 . 0 0 "[ . 1 . 2]" 1
211 1 21 GLU HA 1 21 GLU HB3 . . 3.000 2.615 2.372 2.995 . 0 0 "[ . 1 . 2]" 1
212 1 21 GLU HA 1 22 SER H . . 3.070 2.332 2.138 2.997 . 0 0 "[ . 1 . 2]" 1
213 1 21 GLU HB2 1 22 SER H . . 4.500 4.020 2.779 4.510 0.010 15 0 "[ . 1 . 2]" 1
214 1 21 GLU HB2 1 23 GLY H . . 5.500 4.315 3.150 5.388 . 0 0 "[ . 1 . 2]" 1
215 1 21 GLU HB3 1 21 GLU QG . . 2.490 2.336 2.144 2.462 . 0 0 "[ . 1 . 2]" 1
216 1 21 GLU HB3 1 22 SER H . . 4.500 3.830 2.707 4.510 0.010 15 0 "[ . 1 . 2]" 1
217 1 21 GLU HB3 1 23 GLY H . . 5.500 4.103 2.855 5.500 0.000 15 0 "[ . 1 . 2]" 1
218 1 21 GLU QG 1 22 SER H . . 4.970 3.824 2.343 4.638 . 0 0 "[ . 1 . 2]" 1
219 1 21 GLU QG 1 23 GLY H . . 5.080 4.188 2.189 5.089 0.009 17 0 "[ . 1 . 2]" 1
220 1 22 SER H 1 22 SER HB2 . . 3.010 2.731 2.353 3.018 0.008 18 0 "[ . 1 . 2]" 1
221 1 23 GLY H 1 23 GLY QA . . 2.680 2.349 2.190 2.502 . 0 0 "[ . 1 . 2]" 1
222 1 23 GLY QA 1 24 GLU H . . 3.500 2.372 2.110 2.869 . 0 0 "[ . 1 . 2]" 1
223 1 24 GLU H 1 24 GLU HB2 . . 3.820 2.942 2.273 3.752 . 0 0 "[ . 1 . 2]" 1
224 1 24 GLU H 1 24 GLU HB3 . . 3.200 2.738 2.359 3.151 . 0 0 "[ . 1 . 2]" 1
225 1 24 GLU H 1 24 GLU QG . . 4.280 3.553 1.945 4.237 . 0 0 "[ . 1 . 2]" 1
226 1 24 GLU HB2 1 24 GLU QG . . 2.550 2.349 2.148 2.472 . 0 0 "[ . 1 . 2]" 1
227 1 24 GLU QG 1 25 ILE H . . 4.550 3.022 2.087 4.161 . 0 0 "[ . 1 . 2]" 1
228 1 25 ILE H 1 25 ILE HB . . 3.800 2.768 2.287 3.330 . 0 0 "[ . 1 . 2]" 1
229 1 25 ILE H 1 25 ILE HG12 . . 4.500 4.178 2.052 4.661 0.161 16 0 "[ . 1 . 2]" 1
230 1 25 ILE H 1 25 ILE HG13 . . 4.690 3.939 2.005 4.689 . 0 0 "[ . 1 . 2]" 1
231 1 25 ILE H 1 25 ILE MG . . 4.200 2.701 1.929 3.876 . 0 0 "[ . 1 . 2]" 1
232 1 25 ILE HB 1 26 THR H . . 4.200 3.962 2.456 4.198 . 0 0 "[ . 1 . 2]" 1
233 1 25 ILE HG12 1 26 THR H . . 5.200 3.562 2.320 5.037 . 0 0 "[ . 1 . 2]" 1
234 1 25 ILE MG 1 26 THR H . . 3.800 3.108 1.950 3.795 . 0 0 "[ . 1 . 2]" 1
235 1 25 ILE MG 1 26 THR HA . . 4.200 3.956 3.477 4.266 0.066 14 0 "[ . 1 . 2]" 1
236 1 26 THR H 1 26 THR HB . . 3.800 3.489 2.870 3.952 0.152 14 0 "[ . 1 . 2]" 1
237 1 26 THR H 1 26 THR MG . . 3.270 2.507 2.015 3.191 . 0 0 "[ . 1 . 2]" 1
238 1 26 THR HA 1 27 LYS H . . 3.500 2.354 2.140 3.491 . 0 0 "[ . 1 . 2]" 1
239 1 26 THR MG 1 27 LYS H . . 4.800 3.667 2.247 4.257 . 0 0 "[ . 1 . 2]" 1
240 1 27 LYS H 1 27 LYS HB2 . . 3.750 3.150 2.183 3.705 . 0 0 "[ . 1 . 2]" 1
241 1 27 LYS H 1 27 LYS HB3 . . 3.500 2.881 2.392 3.498 . 0 0 "[ . 1 . 2]" 1
242 1 27 LYS H 1 27 LYS QG . . 4.250 2.987 1.992 4.219 . 0 0 "[ . 1 . 2]" 1
243 1 27 LYS HA 1 28 SER H . . 3.500 2.560 2.142 3.499 . 0 0 "[ . 1 . 2]" 1
244 1 27 LYS HB2 1 28 SER H . . 4.420 3.516 2.143 4.403 . 0 0 "[ . 1 . 2]" 1
245 1 27 LYS HB3 1 28 SER H . . 4.650 3.678 2.145 4.392 . 0 0 "[ . 1 . 2]" 1
246 1 27 LYS QG 1 28 SER H . . 3.800 3.079 2.010 3.793 . 0 0 "[ . 1 . 2]" 1
247 1 28 SER H 1 28 SER QB . . 3.400 2.577 2.280 2.898 . 0 0 "[ . 1 . 2]" 1
248 1 28 SER HA 1 29 ALA H . . 3.250 2.462 2.139 2.965 . 0 0 "[ . 1 . 2]" 1
249 1 28 SER QB 1 29 ALA H . . 4.220 3.329 2.169 4.056 . 0 0 "[ . 1 . 2]" 1
250 1 29 ALA H 1 29 ALA MB . . 3.430 2.392 2.054 2.807 . 0 0 "[ . 1 . 2]" 1
251 1 29 ALA MB 1 30 HIS H . . 4.600 2.742 2.263 3.708 . 0 0 "[ . 1 . 2]" 1
252 1 30 HIS H 1 30 HIS HB2 . . 4.200 2.949 2.096 3.710 . 0 0 "[ . 1 . 2]" 1
253 1 30 HIS H 1 30 HIS HB3 . . 4.000 3.469 2.706 4.017 0.017 5 0 "[ . 1 . 2]" 1
254 1 30 HIS H 1 31 PRO HD2 . . 5.300 4.140 2.958 4.794 . 0 0 "[ . 1 . 2]" 1
255 1 30 HIS H 1 31 PRO HD3 . . 5.500 3.917 2.485 5.092 . 0 0 "[ . 1 . 2]" 1
256 1 30 HIS HA 1 31 PRO HD2 . . 3.200 2.315 2.071 2.512 . 0 0 "[ . 1 . 2]" 1
257 1 30 HIS HA 1 31 PRO HD3 . . 3.200 2.610 2.299 2.981 . 0 0 "[ . 1 . 2]" 1
258 1 31 PRO HA 1 32 ALA H . . 3.480 2.592 2.170 3.476 . 0 0 "[ . 1 . 2]" 1
259 1 31 PRO HB3 1 32 ALA H . . 4.500 3.900 3.220 4.487 . 0 0 "[ . 1 . 2]" 1
260 1 32 ALA H 1 32 ALA MB . . 3.200 2.378 2.026 2.883 . 0 0 "[ . 1 . 2]" 1
261 1 32 ALA MB 1 33 ARG H . . 4.000 2.952 2.148 3.698 . 0 0 "[ . 1 . 2]" 1
262 1 33 ARG H 1 33 ARG HA . . 2.800 2.815 2.760 2.879 0.079 19 0 "[ . 1 . 2]" 1
263 1 33 ARG H 1 33 ARG QB . . 3.360 2.692 2.129 3.362 0.002 4 0 "[ . 1 . 2]" 1
264 1 33 ARG H 1 33 ARG QD . . 5.250 4.353 2.619 5.256 0.006 2 0 "[ . 1 . 2]" 1
265 1 33 ARG H 1 33 ARG QG . . 4.120 3.427 2.096 4.162 0.042 9 0 "[ . 1 . 2]" 1
266 1 33 ARG HA 1 33 ARG QB . . 2.730 2.368 2.179 2.534 . 0 0 "[ . 1 . 2]" 1
267 1 33 ARG HA 1 34 PHE H . . 2.550 2.272 2.139 2.553 0.003 6 0 "[ . 1 . 2]" 1
268 1 33 ARG QB 1 33 ARG QD . . 3.180 2.251 2.051 2.729 . 0 0 "[ . 1 . 2]" 1
269 1 33 ARG QB 1 33 ARG HE . . 4.290 3.180 2.224 4.273 . 0 0 "[ . 1 . 2]" 1
270 1 33 ARG QB 1 34 PHE H . . 4.000 3.203 2.139 4.000 0.000 18 0 "[ . 1 . 2]" 1
271 1 33 ARG QG 1 34 PHE H . . 4.500 3.539 2.234 4.501 0.001 16 0 "[ . 1 . 2]" 1
272 1 34 PHE H 1 34 PHE HB2 . . 4.000 3.250 2.233 4.004 0.004 16 0 "[ . 1 . 2]" 1
273 1 34 PHE H 1 34 PHE HB3 . . 4.000 3.325 2.679 3.761 . 0 0 "[ . 1 . 2]" 1
274 1 34 PHE H 1 34 PHE QD . . 2.850 2.588 1.974 2.866 0.016 17 0 "[ . 1 . 2]" 1
275 1 34 PHE HA 1 34 PHE HB2 . . 3.000 2.679 2.388 3.019 0.019 14 0 "[ . 1 . 2]" 1
276 1 34 PHE HA 1 34 PHE HB3 . . 3.000 2.494 2.336 2.660 . 0 0 "[ . 1 . 2]" 1
277 1 34 PHE HA 1 34 PHE QD . . 3.980 3.400 2.730 3.726 . 0 0 "[ . 1 . 2]" 1
278 1 34 PHE HB2 1 35 SER H . . 4.500 3.189 2.202 4.510 0.010 15 0 "[ . 1 . 2]" 1
279 1 34 PHE HB3 1 35 SER H . . 4.500 3.684 2.303 4.509 0.009 15 0 "[ . 1 . 2]" 1
280 1 34 PHE QD 1 35 SER H . . 4.780 4.056 3.534 4.659 . 0 0 "[ . 1 . 2]" 1
281 1 35 SER H 1 35 SER QB . . 3.460 2.691 2.117 3.411 . 0 0 "[ . 1 . 2]" 1
282 1 35 SER H 1 36 PRO HD3 . . 5.450 3.908 2.429 5.096 . 0 0 "[ . 1 . 2]" 1
283 1 35 SER HA 1 36 PRO HD2 . . 3.200 2.291 1.923 2.509 . 0 0 "[ . 1 . 2]" 1
284 1 35 SER HA 1 36 PRO HD3 . . 3.200 2.613 2.343 2.978 . 0 0 "[ . 1 . 2]" 1
285 1 36 PRO HD2 1 37 ASP H . . 4.440 2.695 2.646 2.825 . 0 0 "[ . 1 . 2]" 1
286 1 36 PRO HD3 1 37 ASP H . . 4.530 3.856 3.834 3.937 . 0 0 "[ . 1 . 2]" 1
287 1 36 PRO QG 1 37 ASP H . . 5.320 2.267 1.943 2.966 . 0 0 "[ . 1 . 2]" 1
288 1 37 ASP H 1 37 ASP HB2 . . 3.170 2.742 2.266 3.164 . 0 0 "[ . 1 . 2]" 1
289 1 37 ASP H 1 37 ASP HB3 . . 3.730 3.253 2.588 3.694 . 0 0 "[ . 1 . 2]" 1
290 1 37 ASP HA 1 38 ASP H . . 3.200 2.624 2.139 3.126 . 0 0 "[ . 1 . 2]" 1
291 1 37 ASP HB3 1 38 ASP H . . 3.800 3.482 2.771 3.855 0.055 4 0 "[ . 1 . 2]" 1
292 1 38 ASP H 1 38 ASP QB . . 3.120 2.336 2.190 2.776 . 0 0 "[ . 1 . 2]" 1
293 1 38 ASP H 1 39 LYS QB . . 5.210 4.201 4.017 4.674 . 0 0 "[ . 1 . 2]" 1
294 1 38 ASP HA 1 39 LYS H . . 3.410 3.448 3.440 3.569 0.159 7 0 "[ . 1 . 2]" 1
295 1 38 ASP QB 1 39 LYS H . . 3.660 3.008 2.316 3.632 . 0 0 "[ . 1 . 2]" 1
296 1 38 ASP QB 1 40 TYR H . . 5.500 4.619 4.424 4.869 . 0 0 "[ . 1 . 2]" 1
297 1 38 ASP QB 1 41 SER H . . 5.490 5.272 4.707 5.496 0.006 6 0 "[ . 1 . 2]" 1
298 1 39 LYS H 1 39 LYS QB . . 2.820 2.263 2.131 2.534 . 0 0 "[ . 1 . 2]" 1
299 1 39 LYS H 1 39 LYS QE . . 5.450 4.735 3.872 5.435 . 0 0 "[ . 1 . 2]" 1
300 1 39 LYS H 1 39 LYS QG . . 4.110 3.514 2.394 4.085 . 0 0 "[ . 1 . 2]" 1
301 1 39 LYS H 1 40 TYR QD . . 5.060 3.824 3.685 4.738 . 0 0 "[ . 1 . 2]" 1
302 1 39 LYS HA 1 39 LYS QD . . 3.670 2.857 2.004 3.671 0.001 4 0 "[ . 1 . 2]" 1
303 1 39 LYS HA 1 39 LYS QG . . 3.620 2.485 2.138 3.427 . 0 0 "[ . 1 . 2]" 1
304 1 39 LYS HA 1 40 TYR H . . 3.500 3.379 3.205 3.548 0.048 7 0 "[ . 1 . 2]" 1
305 1 39 LYS HA 1 41 SER H . . 5.500 3.654 3.315 5.388 . 0 0 "[ . 1 . 2]" 1
306 1 39 LYS QB 1 40 TYR H . . 3.710 3.088 1.892 3.727 0.017 1 0 "[ . 1 . 2]" 1
307 1 39 LYS QB 1 41 SER H . . 4.870 4.574 3.688 4.814 . 0 0 "[ . 1 . 2]" 1
308 1 39 LYS QG 1 40 TYR H . . 4.620 4.258 2.545 4.625 0.005 8 0 "[ . 1 . 2]" 1
309 1 39 LYS QG 1 41 SER H . . 5.500 5.099 4.595 5.508 0.008 4 0 "[ . 1 . 2]" 1
310 1 40 TYR H 1 40 TYR HB2 . . 3.650 3.081 2.189 3.637 . 0 0 "[ . 1 . 2]" 1
311 1 40 TYR H 1 40 TYR HB3 . . 3.390 2.764 2.253 3.505 0.115 11 0 "[ . 1 . 2]" 1
312 1 40 TYR H 1 40 TYR QD . . 4.170 2.126 1.942 2.513 . 0 0 "[ . 1 . 2]" 1
313 1 40 TYR H 1 40 TYR QE . . 4.650 4.419 3.815 4.671 0.021 12 0 "[ . 1 . 2]" 1
314 1 40 TYR H 1 41 SER HA . . 5.500 5.264 4.663 5.376 . 0 0 "[ . 1 . 2]" 1
315 1 40 TYR H 1 41 SER HB3 . . 5.500 5.168 4.731 5.498 . 0 0 "[ . 1 . 2]" 1
316 1 40 TYR HA 1 40 TYR HB2 . . 3.000 2.584 2.334 2.984 . 0 0 "[ . 1 . 2]" 1
317 1 40 TYR HA 1 40 TYR QD . . 4.400 3.413 2.845 3.717 . 0 0 "[ . 1 . 2]" 1
318 1 40 TYR HA 1 41 SER H . . 3.540 3.474 3.363 3.547 0.007 7 0 "[ . 1 . 2]" 1
319 1 40 TYR HB2 1 41 SER H . . 4.300 3.723 3.116 4.116 . 0 0 "[ . 1 . 2]" 1
320 1 40 TYR HB3 1 41 SER H . . 4.190 3.806 3.558 3.969 . 0 0 "[ . 1 . 2]" 1
321 1 40 TYR QD 1 41 SER H . . 4.620 3.235 2.350 4.580 . 0 0 "[ . 1 . 2]" 1
322 1 41 SER H 1 41 SER HB3 . . 3.790 2.705 2.298 3.319 . 0 0 "[ . 1 . 2]" 1
323 1 41 SER HB2 1 42 ARG H . . 4.530 3.837 2.181 4.533 0.003 12 0 "[ . 1 . 2]" 1
324 1 41 SER HB3 1 42 ARG H . . 4.840 3.883 2.513 4.554 . 0 0 "[ . 1 . 2]" 1
325 1 42 ARG H 1 42 ARG QB . . 2.730 2.434 2.183 2.659 . 0 0 "[ . 1 . 2]" 1
326 1 42 ARG H 1 42 ARG QD . . 4.630 3.654 1.942 4.616 . 0 0 "[ . 1 . 2]" 1
327 1 42 ARG HA 1 43 GLN H . . 3.470 3.416 3.199 3.561 0.091 5 0 "[ . 1 . 2]" 1
328 1 42 ARG QB 1 42 ARG HE . . 2.690 2.445 1.936 2.690 . 0 0 "[ . 1 . 2]" 1
329 1 42 ARG QB 1 43 GLN H . . 3.930 3.295 1.941 3.913 . 0 0 "[ . 1 . 2]" 1
330 1 42 ARG HE 1 42 ARG QG . . 3.450 2.536 2.248 3.280 . 0 0 "[ . 1 . 2]" 1
331 1 42 ARG QG 1 43 GLN H . . 4.980 3.365 2.173 4.733 . 0 0 "[ . 1 . 2]" 1
332 1 43 GLN H 1 43 GLN HB2 . . 3.500 2.807 2.164 3.566 0.066 13 0 "[ . 1 . 2]" 1
333 1 43 GLN H 1 43 GLN HB3 . . 3.500 2.666 2.290 3.583 0.083 10 0 "[ . 1 . 2]" 1
334 1 43 GLN H 1 43 GLN QG . . 4.200 3.293 2.109 4.040 . 0 0 "[ . 1 . 2]" 1
335 1 43 GLN HA 1 43 GLN HB2 . . 3.000 2.526 2.338 3.007 0.007 10 0 "[ . 1 . 2]" 1
336 1 43 GLN HA 1 43 GLN HB3 . . 3.000 2.784 2.355 3.022 0.022 18 0 "[ . 1 . 2]" 1
337 1 43 GLN HB2 1 44 ARG H . . 4.200 3.847 2.476 4.177 . 0 0 "[ . 1 . 2]" 1
338 1 43 GLN QG 1 44 ARG H . . 4.880 3.477 2.147 4.614 . 0 0 "[ . 1 . 2]" 1
339 1 43 GLN QG 1 44 ARG HA . . 5.500 4.123 2.990 5.550 0.050 10 0 "[ . 1 . 2]" 1
340 1 44 ARG H 1 44 ARG HA . . 2.800 2.791 2.759 2.900 0.100 18 0 "[ . 1 . 2]" 1
341 1 44 ARG H 1 44 ARG QB . . 3.200 2.272 2.063 2.663 . 0 0 "[ . 1 . 2]" 1
342 1 44 ARG H 1 44 ARG QG . . 4.000 3.365 1.959 4.013 0.013 20 0 "[ . 1 . 2]" 1
343 1 44 ARG HA 1 44 ARG QD . . 5.000 3.613 2.310 4.508 . 0 0 "[ . 1 . 2]" 1
344 1 44 ARG HA 1 44 ARG QG . . 3.420 2.546 2.128 3.414 . 0 0 "[ . 1 . 2]" 1
345 1 44 ARG HA 1 45 VAL H . . 3.500 3.502 3.463 3.570 0.070 3 0 "[ . 1 . 2]" 1
346 1 44 ARG QB 1 44 ARG QD . . 3.500 2.228 1.951 2.541 . 0 0 "[ . 1 . 2]" 1
347 1 44 ARG QB 1 45 VAL H . . 3.630 2.850 2.158 3.519 . 0 0 "[ . 1 . 2]" 1
348 1 44 ARG HE 1 45 VAL QG . . 5.500 5.062 3.166 5.545 0.045 11 0 "[ . 1 . 2]" 1
349 1 44 ARG QG 1 45 VAL H . . 5.420 3.864 1.984 4.599 . 0 0 "[ . 1 . 2]" 1
350 1 45 VAL H 1 45 VAL HB . . 3.780 2.760 2.437 3.637 . 0 0 "[ . 1 . 2]" 1
351 1 45 VAL H 1 45 VAL QG . . 3.370 2.097 1.843 2.367 . 0 0 "[ . 1 . 2]" 1
352 1 45 VAL HA 1 45 VAL QG . . 3.100 2.163 2.053 2.340 . 0 0 "[ . 1 . 2]" 1
353 1 45 VAL HA 1 46 THR H . . 3.500 3.523 3.482 3.566 0.066 19 0 "[ . 1 . 2]" 1
354 1 45 VAL HB 1 46 THR H . . 4.770 3.048 2.289 3.970 . 0 0 "[ . 1 . 2]" 1
355 1 45 VAL QG 1 46 THR H . . 3.200 2.821 1.952 3.220 0.020 8 0 "[ . 1 . 2]" 1
356 1 46 THR H 1 46 THR HA . . 2.800 2.769 2.284 2.903 0.103 16 0 "[ . 1 . 2]" 1
357 1 46 THR H 1 46 THR HB . . 3.500 2.934 2.410 3.683 0.183 12 0 "[ . 1 . 2]" 1
358 1 46 THR H 1 46 THR MG . . 3.800 3.157 2.088 3.860 0.060 12 0 "[ . 1 . 2]" 1
359 1 46 THR HB 1 47 LEU H . . 4.100 3.668 2.166 4.119 0.019 12 0 "[ . 1 . 2]" 1
360 1 46 THR MG 1 47 LEU H . . 4.340 3.064 2.043 4.222 . 0 0 "[ . 1 . 2]" 1
361 1 47 LEU H 1 47 LEU HA . . 2.800 2.763 2.273 2.895 0.095 16 0 "[ . 1 . 2]" 1
362 1 47 LEU H 1 47 LEU QB . . 3.320 2.531 2.133 3.333 0.013 20 0 "[ . 1 . 2]" 1
363 1 47 LEU H 1 47 LEU MD1 . . 4.400 3.829 2.012 4.407 0.007 16 0 "[ . 1 . 2]" 1
364 1 47 LEU HA 1 47 LEU MD2 . . 4.500 2.914 1.968 4.074 . 0 0 "[ . 1 . 2]" 1
365 1 47 LEU HA 1 48 LYS H . . 3.500 2.458 2.138 3.555 0.055 2 0 "[ . 1 . 2]" 1
366 1 48 LYS H 1 48 LYS QB . . 2.740 2.422 2.128 2.848 0.108 16 0 "[ . 1 . 2]" 1
367 1 48 LYS H 1 48 LYS QG . . 3.930 3.267 1.973 3.948 0.018 20 0 "[ . 1 . 2]" 1
368 1 48 LYS HA 1 49 LYS H . . 3.500 2.824 2.139 3.556 0.056 6 0 "[ . 1 . 2]" 1
369 1 48 LYS QB 1 49 LYS H . . 4.200 3.337 2.031 3.873 . 0 0 "[ . 1 . 2]" 1
370 1 49 LYS QD 1 49 LYS QG . . 2.490 2.054 2.011 2.090 . 0 0 "[ . 1 . 2]" 1
371 1 50 ARG H 1 50 ARG QB . . 2.810 2.525 2.237 2.881 0.071 11 0 "[ . 1 . 2]" 1
372 1 50 ARG H 1 50 ARG QD . . 5.500 4.139 1.943 5.378 . 0 0 "[ . 1 . 2]" 1
373 1 50 ARG HA 1 50 ARG QG . . 3.600 2.571 2.228 3.414 . 0 0 "[ . 1 . 2]" 1
374 1 50 ARG QB 1 51 PHE H . . 3.830 2.975 1.924 3.825 . 0 0 "[ . 1 . 2]" 1
375 1 50 ARG QB 1 52 GLY H . . 5.500 4.307 2.722 5.495 . 0 0 "[ . 1 . 2]" 1
376 1 50 ARG QG 1 51 PHE H . . 4.800 3.310 1.960 4.806 0.006 11 0 "[ . 1 . 2]" 1
377 1 50 ARG QG 1 52 GLY H . . 5.500 4.048 2.032 5.454 . 0 0 "[ . 1 . 2]" 1
378 1 51 PHE H 1 51 PHE QD . . 2.950 2.602 1.992 2.953 0.003 11 0 "[ . 1 . 2]" 1
379 1 51 PHE HA 1 52 GLY H . . 3.570 2.971 2.144 3.570 0.000 12 0 "[ . 1 . 2]" 1
380 1 51 PHE HA 1 53 LEU H . . 4.590 4.055 3.428 4.584 . 0 0 "[ . 1 . 2]" 1
381 1 51 PHE HB2 1 52 GLY H . . 5.130 3.518 1.992 4.560 . 0 0 "[ . 1 . 2]" 1
382 1 51 PHE HB2 1 53 LEU H . . 5.500 4.627 2.802 5.505 0.005 5 0 "[ . 1 . 2]" 1
383 1 51 PHE HB3 1 52 GLY H . . 4.480 3.817 2.884 4.492 0.012 14 0 "[ . 1 . 2]" 1
384 1 51 PHE HB3 1 53 LEU H . . 5.500 4.216 2.820 5.442 . 0 0 "[ . 1 . 2]" 1
385 1 51 PHE QD 1 52 GLY H . . 5.120 4.216 3.018 4.886 . 0 0 "[ . 1 . 2]" 1
386 1 52 GLY H 1 52 GLY QA . . 2.760 2.280 2.191 2.492 . 0 0 "[ . 1 . 2]" 1
387 1 52 GLY H 1 53 LEU H . . 4.240 3.156 2.034 3.948 . 0 0 "[ . 1 . 2]" 1
388 1 52 GLY QA 1 53 LEU H . . 3.500 2.609 2.342 2.849 . 0 0 "[ . 1 . 2]" 1
389 1 53 LEU H 1 53 LEU QB . . 3.000 2.427 2.139 3.001 0.001 9 0 "[ . 1 . 2]" 1
390 1 53 LEU H 1 53 LEU MD2 . . 4.490 3.653 2.025 4.490 0.000 14 0 "[ . 1 . 2]" 1
391 1 53 LEU HA 1 53 LEU MD2 . . 3.820 3.246 2.101 3.824 0.004 10 0 "[ . 1 . 2]" 1
392 1 53 LEU HA 1 54 VAL H . . 3.500 2.823 2.153 3.567 0.067 10 0 "[ . 1 . 2]" 1
393 1 53 LEU HA 1 54 VAL HB . . 5.500 4.928 4.416 5.681 0.181 6 0 "[ . 1 . 2]" 1
394 1 53 LEU HA 1 54 VAL QG . . 4.940 3.573 3.174 4.610 . 0 0 "[ . 1 . 2]" 1
395 1 53 LEU QB 1 54 VAL H . . 4.000 2.936 1.935 4.000 0.000 5 0 "[ . 1 . 2]" 1
396 1 54 VAL H 1 54 VAL HB . . 3.740 3.374 2.702 3.778 0.038 9 0 "[ . 1 . 2]" 1
397 1 54 VAL H 1 54 VAL QG . . 3.590 2.483 1.943 2.941 . 0 0 "[ . 1 . 2]" 1
398 1 55 PRO HA 1 56 GLY H . . 3.500 2.634 2.156 3.559 0.059 18 0 "[ . 1 . 2]" 1
399 1 55 PRO HG2 1 56 GLY H . . 5.200 4.126 2.122 5.049 . 0 0 "[ . 1 . 2]" 1
400 1 56 GLY H 1 57 GLN H . . 4.350 3.494 2.073 4.280 . 0 0 "[ . 1 . 2]" 1
401 1 56 GLY QA 1 57 GLN H . . 3.360 2.257 2.110 2.787 . 0 0 "[ . 1 . 2]" 1
402 1 57 GLN H 1 57 GLN HB3 . . 3.370 2.959 2.490 3.344 . 0 0 "[ . 1 . 2]" 1
403 1 57 GLN H 1 57 GLN QG . . 4.540 3.247 1.969 4.266 . 0 0 "[ . 1 . 2]" 1
404 1 57 GLN HB3 1 57 GLN QG . . 2.400 2.230 2.141 2.398 . 0 0 "[ . 1 . 2]" 1
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