NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
502807 |
2kuy   |
16747 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kuy
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 398
_Distance_constraint_stats_list.Viol_count 297
_Distance_constraint_stats_list.Viol_total 341.021
_Distance_constraint_stats_list.Viol_max 1.048
_Distance_constraint_stats_list.Viol_rms 0.0395
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0957
_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 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 2 PRO 1.363 0.487 9 0 "[ . 1 ]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 4 TRP 3.042 0.487 9 0 "[ . 1 ]"
1 5 CYS 3.411 0.739 1 1 "[+ . 1 ]"
1 6 TRP 5.052 0.240 10 0 "[ . 1 ]"
1 7 TYR 1.659 0.543 3 1 "[ + . 1 ]"
1 8 THR 4.407 1.048 10 3 "[ * - + ]"
1 9 LEU 0.647 0.070 10 0 "[ . 1 ]"
1 10 ALA 0.058 0.022 7 0 "[ . 1 ]"
1 11 MET 4.341 0.614 5 2 "[ + - 1 ]"
1 12 CYS 0.657 0.192 11 0 "[ . 1 ]"
1 13 GLY 0.122 0.104 4 0 "[ . 1 ]"
1 14 ALA 0.037 0.018 6 0 "[ . 1 ]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 16 TYR 1.153 0.293 8 0 "[ . 1 ]"
1 17 ASP 0.615 0.293 8 0 "[ . 1 ]"
1 18 SER 0.089 0.025 9 0 "[ . 1 ]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 20 THR 0.375 0.061 9 0 "[ . 1 ]"
1 21 CYS 0.315 0.202 12 0 "[ . 1 ]"
1 22 ASP 1.784 0.462 4 0 "[ . 1 ]"
1 23 TYR 0.280 0.061 9 0 "[ . 1 ]"
1 24 MET 1.033 0.234 12 0 "[ . 1 ]"
1 25 TYR 1.256 1.048 10 1 "[ . + ]"
1 26 SER 0.665 0.103 5 0 "[ . 1 ]"
1 27 HIS 0.068 0.019 6 0 "[ . 1 ]"
1 28 CYS 1.287 0.739 1 1 "[+ . 1 ]"
1 29 PHE 0.716 0.133 1 0 "[ . 1 ]"
1 30 GLY 0.857 0.133 1 0 "[ . 1 ]"
1 31 ILE 0.213 0.140 4 0 "[ . 1 ]"
1 32 LYS 0.280 0.216 12 0 "[ . 1 ]"
1 33 HIS 0.597 0.358 4 0 "[ . 1 ]"
1 34 HIS 0.005 0.005 12 0 "[ . 1 ]"
1 35 SER 0.000 0.000 . 0 "[ . 1 ]"
1 36 SER 0.000 0.000 . 0 "[ . 1 ]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 38 SER 0.000 0.000 . 0 "[ . 1 ]"
1 39 SER 0.000 0.000 . 0 "[ . 1 ]"
1 40 SER 0.000 0.000 . 0 "[ . 1 ]"
1 41 TYR 1.795 0.351 6 0 "[ . 1 ]"
1 42 HIS 0.137 0.044 3 0 "[ . 1 ]"
1 43 CYS 0.102 0.044 3 0 "[ . 1 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 LYS HA 1 1 LYS HD3 4.370 . 6.757 4.332 3.170 5.508 . 0 0 "[ . 1 ]" 1
2 1 1 LYS HA 1 2 PRO HD2 2.915 . 3.977 2.398 2.058 3.152 . 0 0 "[ . 1 ]" 1
3 1 1 LYS HA 1 2 PRO HD3 2.470 . 3.233 2.375 1.941 2.882 . 0 0 "[ . 1 ]" 1
4 1 2 PRO HA 1 2 PRO HB3 2.995 . 4.116 2.300 2.277 2.316 . 0 0 "[ . 1 ]" 1
5 1 2 PRO HA 1 2 PRO HD2 4.196 . 6.397 3.986 3.925 4.099 . 0 0 "[ . 1 ]" 1
6 1 2 PRO HA 1 2 PRO HD3 3.551 . 5.127 3.668 3.504 3.814 . 0 0 "[ . 1 ]" 1
7 1 2 PRO HA 1 3 ALA H 2.377 . 3.083 2.307 2.170 2.663 . 0 0 "[ . 1 ]" 1
8 1 2 PRO HB2 1 2 PRO HD2 3.746 . 5.500 3.331 2.953 4.041 . 0 0 "[ . 1 ]" 1
9 1 2 PRO HB2 1 3 ALA H 3.537 . 5.101 3.437 2.005 4.328 . 0 0 "[ . 1 ]" 1
10 1 2 PRO HB2 1 4 TRP H 3.397 . 4.840 3.941 2.939 4.579 . 0 0 "[ . 1 ]" 1
11 1 2 PRO HB2 1 4 TRP HD1 3.507 . 5.045 4.402 2.857 5.532 0.487 9 0 "[ . 1 ]" 1
12 1 2 PRO HB3 1 3 ALA H 3.840 . 5.684 3.451 2.613 4.265 . 0 0 "[ . 1 ]" 1
13 1 2 PRO HD2 1 2 PRO HG3 2.969 . 4.071 2.898 2.712 2.993 . 0 0 "[ . 1 ]" 1
14 1 2 PRO HD3 1 2 PRO HG2 2.984 . 4.097 2.795 2.682 2.983 . 0 0 "[ . 1 ]" 1
15 1 3 ALA H 1 3 ALA HA 2.694 . 3.601 2.897 2.810 2.948 . 0 0 "[ . 1 ]" 1
16 1 3 ALA H 1 3 ALA MB 2.270 . 2.914 2.583 2.179 2.891 . 0 0 "[ . 1 ]" 1
17 1 3 ALA H 1 4 TRP H 2.828 . 3.828 3.150 2.060 3.729 . 0 0 "[ . 1 ]" 1
18 1 3 ALA HA 1 3 ALA MB 2.391 . 3.105 2.107 2.088 2.128 . 0 0 "[ . 1 ]" 1
19 1 3 ALA HA 1 4 TRP H 2.626 . 3.488 2.488 2.210 2.822 . 0 0 "[ . 1 ]" 1
20 1 3 ALA MB 1 4 TRP H 2.818 . 3.811 3.662 3.530 3.710 . 0 0 "[ . 1 ]" 1
21 1 3 ALA MB 1 5 CYS H 3.857 . 5.716 3.958 3.009 4.947 . 0 0 "[ . 1 ]" 1
22 1 3 ALA MB 1 6 TRP H 3.765 . 5.537 4.106 2.906 5.398 . 0 0 "[ . 1 ]" 1
23 1 3 ALA MB 1 6 TRP HD1 3.349 . 4.751 3.576 2.020 4.691 . 0 0 "[ . 1 ]" 1
24 1 4 TRP H 1 4 TRP HA 2.613 . 3.467 2.870 2.731 2.943 . 0 0 "[ . 1 ]" 1
25 1 4 TRP H 1 4 TRP HB2 2.642 . 3.515 2.774 2.064 3.619 0.104 12 0 "[ . 1 ]" 1
26 1 4 TRP H 1 4 TRP HB3 2.669 . 3.560 3.280 3.100 3.554 . 0 0 "[ . 1 ]" 1
27 1 4 TRP H 1 4 TRP HD1 2.901 . 3.953 3.514 2.415 4.010 0.057 4 0 "[ . 1 ]" 1
28 1 4 TRP H 1 5 CYS H 2.706 . 3.621 2.548 1.939 2.831 . 0 0 "[ . 1 ]" 1
29 1 4 TRP HA 1 4 TRP HB2 2.990 . 4.107 2.766 2.566 2.974 . 0 0 "[ . 1 ]" 1
30 1 4 TRP HA 1 4 TRP HB3 2.840 . 3.848 2.589 2.245 2.943 . 0 0 "[ . 1 ]" 1
31 1 4 TRP HA 1 4 TRP HD1 3.123 . 4.342 3.739 2.950 4.214 . 0 0 "[ . 1 ]" 1
32 1 4 TRP HA 1 4 TRP HE3 3.224 . 4.523 4.126 3.031 4.621 0.098 4 0 "[ . 1 ]" 1
33 1 4 TRP HA 1 5 CYS H 2.750 . 3.695 3.324 2.873 3.550 . 0 0 "[ . 1 ]" 1
34 1 4 TRP HB2 1 4 TRP HD1 2.743 . 3.684 3.227 2.551 3.835 0.151 7 0 "[ . 1 ]" 1
35 1 4 TRP HB2 1 4 TRP HE3 3.259 . 4.587 3.340 2.479 4.212 . 0 0 "[ . 1 ]" 1
36 1 4 TRP HB2 1 5 CYS H 3.315 . 4.688 3.650 2.955 4.380 . 0 0 "[ . 1 ]" 1
37 1 4 TRP HB3 1 4 TRP HD1 2.794 . 3.770 3.222 2.611 3.854 0.084 9 0 "[ . 1 ]" 1
38 1 4 TRP HB3 1 4 TRP HE3 3.269 . 4.605 3.364 2.464 4.152 . 0 0 "[ . 1 ]" 1
39 1 4 TRP HB3 1 5 CYS H 3.407 . 4.858 3.847 2.953 4.665 . 0 0 "[ . 1 ]" 1
40 1 4 TRP HE3 1 5 CYS HA 3.314 . 4.687 4.206 2.574 4.699 0.012 10 0 "[ . 1 ]" 1
41 1 5 CYS H 1 5 CYS HA 2.708 . 3.625 2.783 2.726 2.834 . 0 0 "[ . 1 ]" 1
42 1 5 CYS H 1 5 CYS HB2 3.078 . 4.262 2.741 2.092 3.584 . 0 0 "[ . 1 ]" 1
43 1 5 CYS H 1 5 CYS HB3 2.506 . 3.291 3.251 2.381 3.590 0.299 6 0 "[ . 1 ]" 1
44 1 5 CYS H 1 6 TRP H 2.670 . 3.561 2.973 2.682 3.253 . 0 0 "[ . 1 ]" 1
45 1 5 CYS HA 1 6 TRP H 3.058 . 4.227 3.558 3.491 3.580 . 0 0 "[ . 1 ]" 1
46 1 5 CYS HA 1 8 THR H 3.027 . 4.172 3.639 3.357 4.156 . 0 0 "[ . 1 ]" 1
47 1 5 CYS HA 1 9 LEU H 3.591 . 5.202 4.774 4.412 4.924 . 0 0 "[ . 1 ]" 1
48 1 5 CYS HB2 1 6 TRP H 3.426 . 4.893 2.653 1.934 3.801 0.025 3 0 "[ . 1 ]" 1
49 1 5 CYS HB2 1 28 CYS HB2 3.448 . 4.934 4.037 2.182 5.049 0.115 1 0 "[ . 1 ]" 1
50 1 5 CYS HB2 1 28 CYS HB3 3.521 . 5.071 4.267 2.444 5.810 0.739 1 1 "[+ . 1 ]" 1
51 1 5 CYS HB3 1 6 TRP H 2.976 . 4.083 3.171 1.978 4.110 0.027 5 0 "[ . 1 ]" 1
52 1 6 TRP H 1 6 TRP HA 2.759 . 3.711 2.765 2.716 2.836 . 0 0 "[ . 1 ]" 1
53 1 6 TRP H 1 6 TRP HB2 2.592 . 3.432 3.181 2.071 3.599 0.167 6 0 "[ . 1 ]" 1
54 1 6 TRP H 1 6 TRP HB3 2.688 . 3.591 2.598 2.156 3.361 . 0 0 "[ . 1 ]" 1
55 1 6 TRP H 1 6 TRP HD1 2.943 . 4.026 2.888 2.402 3.926 . 0 0 "[ . 1 ]" 1
56 1 6 TRP H 1 6 TRP HE1 4.386 . 6.791 5.138 4.336 6.083 . 0 0 "[ . 1 ]" 1
57 1 6 TRP H 1 7 TYR H 2.456 . 3.210 2.750 2.546 2.931 . 0 0 "[ . 1 ]" 1
58 1 6 TRP H 1 8 THR H 3.427 . 4.895 4.466 4.109 4.702 . 0 0 "[ . 1 ]" 1
59 1 6 TRP H 1 9 LEU H 3.445 . 4.929 4.942 4.910 4.961 0.032 9 0 "[ . 1 ]" 1
60 1 6 TRP HA 1 6 TRP HB2 2.385 . 3.096 2.502 2.265 2.909 . 0 0 "[ . 1 ]" 1
61 1 6 TRP HA 1 6 TRP HD1 3.065 . 4.240 4.304 3.865 4.430 0.190 6 0 "[ . 1 ]" 1
62 1 6 TRP HA 1 6 TRP HE3 2.976 . 4.083 3.842 2.697 4.183 0.100 10 0 "[ . 1 ]" 1
63 1 6 TRP HA 1 8 THR H 3.275 . 4.615 4.394 4.110 4.636 0.021 7 0 "[ . 1 ]" 1
64 1 6 TRP HA 1 9 LEU H 3.242 . 4.556 3.295 3.147 3.563 . 0 0 "[ . 1 ]" 1
65 1 6 TRP HA 1 9 LEU HB2 3.334 . 4.723 2.655 2.133 3.629 . 0 0 "[ . 1 ]" 1
66 1 6 TRP HA 1 9 LEU HB3 3.315 . 4.689 4.002 2.292 4.646 . 0 0 "[ . 1 ]" 1
67 1 6 TRP HA 1 9 LEU HG 4.081 . 6.163 4.086 2.989 5.510 . 0 0 "[ . 1 ]" 1
68 1 6 TRP HB2 1 6 TRP HD1 2.710 . 3.628 3.496 2.548 3.868 0.240 10 0 "[ . 1 ]" 1
69 1 6 TRP HB2 1 6 TRP HE3 3.316 . 4.690 2.932 2.381 4.219 . 0 0 "[ . 1 ]" 1
70 1 6 TRP HB2 1 7 TYR H 2.985 . 4.099 3.761 3.229 4.128 0.029 9 0 "[ . 1 ]" 1
71 1 6 TRP HB3 1 6 TRP HD1 2.940 . 4.020 2.937 2.574 3.745 . 0 0 "[ . 1 ]" 1
72 1 6 TRP HB3 1 6 TRP HE3 3.207 . 4.493 3.746 2.712 4.143 . 0 0 "[ . 1 ]" 1
73 1 6 TRP HB3 1 7 TYR H 3.033 . 4.183 3.691 3.193 4.054 . 0 0 "[ . 1 ]" 1
74 1 6 TRP HE3 1 7 TYR HA 3.537 . 5.101 3.942 2.224 5.122 0.021 9 0 "[ . 1 ]" 1
75 1 6 TRP HE3 1 9 LEU QD 3.851 . 5.705 5.031 4.130 5.534 . 0 0 "[ . 1 ]" 1
76 1 7 TYR H 1 7 TYR HB2 2.449 . 3.199 2.227 2.068 2.692 . 0 0 "[ . 1 ]" 1
77 1 7 TYR H 1 7 TYR HB3 2.693 . 3.599 3.115 2.394 3.574 . 0 0 "[ . 1 ]" 1
78 1 7 TYR H 1 7 TYR HD1 3.167 . 4.420 4.199 2.894 4.963 0.543 3 1 "[ + . 1 ]" 1
79 1 7 TYR H 1 8 THR HA 3.114 . 6.000 5.362 5.184 5.508 . 0 0 "[ . 1 ]" 1
80 1 7 TYR HA 1 7 TYR HB2 2.510 . 3.298 2.755 2.404 3.019 . 0 0 "[ . 1 ]" 1
81 1 7 TYR HA 1 7 TYR HD1 3.043 . 4.201 2.291 1.916 3.893 . 0 0 "[ . 1 ]" 1
82 1 7 TYR HA 1 9 LEU H 3.550 . 5.125 4.234 3.992 4.616 . 0 0 "[ . 1 ]" 1
83 1 7 TYR HA 1 10 ALA H 3.056 . 4.223 3.386 3.154 3.667 . 0 0 "[ . 1 ]" 1
84 1 7 TYR HA 1 10 ALA MB 2.956 . 4.048 2.527 2.288 2.864 . 0 0 "[ . 1 ]" 1
85 1 7 TYR HB2 1 7 TYR HD1 2.932 . 4.006 3.389 2.963 3.732 . 0 0 "[ . 1 ]" 1
86 1 7 TYR HB2 1 8 THR H 3.053 . 4.218 3.222 2.650 3.918 . 0 0 "[ . 1 ]" 1
87 1 7 TYR HB3 1 7 TYR HD1 2.917 . 3.980 3.245 2.567 3.724 . 0 0 "[ . 1 ]" 1
88 1 7 TYR HB3 1 8 THR H 2.652 . 3.531 2.725 2.319 3.537 0.006 5 0 "[ . 1 ]" 1
89 1 7 TYR HD1 1 8 THR H 3.508 . 5.046 4.767 2.901 5.225 0.179 12 0 "[ . 1 ]" 1
90 1 8 THR H 1 8 THR HA 2.577 . 3.407 2.796 2.755 2.822 . 0 0 "[ . 1 ]" 1
91 1 8 THR H 1 8 THR HB 2.527 . 3.325 2.340 2.208 2.441 . 0 0 "[ . 1 ]" 1
92 1 8 THR H 1 8 THR MG 2.926 . 3.996 3.539 2.484 3.751 . 0 0 "[ . 1 ]" 1
93 1 8 THR H 1 9 LEU H 2.473 . 3.237 2.675 2.625 2.766 . 0 0 "[ . 1 ]" 1
94 1 8 THR HA 1 8 THR HB 2.653 . 3.533 2.947 2.577 3.021 . 0 0 "[ . 1 ]" 1
95 1 8 THR HA 1 8 THR MG 2.446 . 3.194 2.677 2.523 3.218 0.024 4 0 "[ . 1 ]" 1
96 1 8 THR HA 1 9 LEU H 2.986 . 4.101 3.513 3.474 3.548 . 0 0 "[ . 1 ]" 1
97 1 8 THR HA 1 10 ALA H 3.841 . 5.685 4.610 4.236 4.979 . 0 0 "[ . 1 ]" 1
98 1 8 THR HA 1 11 MET HB2 3.612 . 5.243 3.687 2.868 5.068 . 0 0 "[ . 1 ]" 1
99 1 8 THR HA 1 11 MET HB3 3.285 . 4.634 4.715 4.056 5.248 0.614 5 2 "[ + - 1 ]" 1
100 1 8 THR HB 1 8 THR MG 2.416 . 3.146 2.086 2.074 2.118 . 0 0 "[ . 1 ]" 1
101 1 8 THR HB 1 9 LEU H 2.720 . 3.645 2.946 2.634 3.692 0.047 9 0 "[ . 1 ]" 1
102 1 8 THR HB 1 24 MET HG2 3.704 . 5.419 4.172 2.135 4.825 . 0 0 "[ . 1 ]" 1
103 1 8 THR HB 1 24 MET HG3 3.371 . 4.791 3.625 1.966 4.998 0.207 1 0 "[ . 1 ]" 1
104 1 8 THR MG 1 9 LEU H 3.406 . 4.856 3.188 1.968 3.549 . 0 0 "[ . 1 ]" 1
105 1 8 THR MG 1 9 LEU HA 3.590 . 5.201 3.424 2.956 3.585 . 0 0 "[ . 1 ]" 1
106 1 8 THR MG 1 12 CYS H 4.258 . 6.524 4.746 4.167 5.315 . 0 0 "[ . 1 ]" 1
107 1 8 THR MG 1 12 CYS HB2 3.586 . 5.194 4.181 3.506 4.736 . 0 0 "[ . 1 ]" 1
108 1 8 THR MG 1 20 THR HB 2.801 . 3.781 2.452 1.848 3.646 . 0 0 "[ . 1 ]" 1
109 1 8 THR MG 1 20 THR MG 2.102 . 2.654 2.070 1.750 2.666 0.012 4 0 "[ . 1 ]" 1
110 1 8 THR MG 1 21 CYS HA 3.271 . 4.608 2.247 1.894 3.893 0.040 8 0 "[ . 1 ]" 1
111 1 8 THR MG 1 24 MET HB2 2.961 . 4.057 2.147 1.860 3.495 0.005 11 0 "[ . 1 ]" 1
112 1 8 THR MG 1 24 MET HB3 3.075 . 4.257 2.421 1.945 3.510 . 0 0 "[ . 1 ]" 1
113 1 8 THR MG 1 24 MET HG2 3.750 . 5.508 3.448 2.063 4.086 . 0 0 "[ . 1 ]" 1
114 1 8 THR MG 1 24 MET HG3 3.158 . 4.405 3.020 1.967 4.202 . 0 0 "[ . 1 ]" 1
115 1 8 THR MG 1 25 TYR H 3.996 . 5.992 3.297 2.963 4.694 . 0 0 "[ . 1 ]" 1
116 1 8 THR MG 1 25 TYR QB 3.421 . 4.884 3.806 3.360 5.932 1.048 10 1 "[ . + ]" 1
117 1 9 LEU H 1 9 LEU HA 2.556 . 3.373 2.860 2.804 2.891 . 0 0 "[ . 1 ]" 1
118 1 9 LEU H 1 9 LEU HB2 2.456 . 3.210 2.344 2.196 3.029 . 0 0 "[ . 1 ]" 1
119 1 9 LEU H 1 9 LEU HB3 2.660 . 3.544 3.426 2.131 3.566 0.022 6 0 "[ . 1 ]" 1
120 1 9 LEU H 1 9 LEU QD 3.336 . 4.727 2.157 1.931 3.730 0.014 7 0 "[ . 1 ]" 1
121 1 9 LEU H 1 9 LEU HG 2.893 . 3.939 3.859 3.694 4.009 0.070 10 0 "[ . 1 ]" 1
122 1 9 LEU H 1 10 ALA H 2.441 . 3.186 2.547 2.410 2.691 . 0 0 "[ . 1 ]" 1
123 1 9 LEU H 1 10 ALA HA 3.913 . 5.827 5.163 5.064 5.291 . 0 0 "[ . 1 ]" 1
124 1 9 LEU H 1 10 ALA MB 4.318 . 6.648 4.143 4.004 4.354 . 0 0 "[ . 1 ]" 1
125 1 9 LEU HA 1 9 LEU HB2 2.881 . 3.919 2.940 2.283 3.010 . 0 0 "[ . 1 ]" 1
126 1 9 LEU HA 1 9 LEU HB3 2.832 . 3.834 2.615 2.548 2.963 . 0 0 "[ . 1 ]" 1
127 1 9 LEU HA 1 9 LEU QD 2.438 . 3.181 2.175 1.910 2.680 . 0 0 "[ . 1 ]" 1
128 1 9 LEU HA 1 9 LEU HG 3.413 . 4.869 3.310 2.340 3.750 . 0 0 "[ . 1 ]" 1
129 1 9 LEU HA 1 12 CYS H 2.870 . 3.899 3.380 3.044 3.909 0.010 11 0 "[ . 1 ]" 1
130 1 9 LEU HA 1 12 CYS HB2 3.123 . 4.342 2.345 1.949 2.812 . 0 0 "[ . 1 ]" 1
131 1 9 LEU HA 1 12 CYS HB3 3.161 . 4.410 3.555 2.679 4.372 . 0 0 "[ . 1 ]" 1
132 1 9 LEU HB2 1 9 LEU QD 2.533 . 3.335 2.235 2.024 2.418 . 0 0 "[ . 1 ]" 1
133 1 9 LEU HB2 1 9 LEU HG 2.227 . 6.000 2.644 2.342 3.019 . 0 0 "[ . 1 ]" 1
134 1 9 LEU HB2 1 10 ALA H 2.865 . 3.891 2.792 2.524 3.906 0.015 10 0 "[ . 1 ]" 1
135 1 9 LEU HB3 1 9 LEU QD 2.552 . 3.366 2.240 2.079 2.414 . 0 0 "[ . 1 ]" 1
136 1 9 LEU HB3 1 9 LEU HG 2.084 . 2.627 2.475 2.378 2.547 . 0 0 "[ . 1 ]" 1
137 1 9 LEU HB3 1 10 ALA H 2.633 . 3.500 3.363 2.605 3.522 0.022 7 0 "[ . 1 ]" 1
138 1 9 LEU QD 1 20 THR HB 3.565 . 5.154 4.989 4.711 5.110 . 0 0 "[ . 1 ]" 1
139 1 9 LEU HG 1 10 ALA H 4.023 . 6.046 4.833 2.628 5.149 . 0 0 "[ . 1 ]" 1
140 1 10 ALA H 1 10 ALA HA 2.539 . 3.345 2.786 2.726 2.831 . 0 0 "[ . 1 ]" 1
141 1 10 ALA H 1 10 ALA MB 2.178 . 2.771 2.123 2.024 2.233 . 0 0 "[ . 1 ]" 1
142 1 10 ALA H 1 11 MET H 2.451 . 3.202 2.756 2.578 3.048 . 0 0 "[ . 1 ]" 1
143 1 10 ALA H 1 12 CYS H 3.480 . 4.994 4.037 3.770 4.514 . 0 0 "[ . 1 ]" 1
144 1 10 ALA HA 1 10 ALA MB 2.401 . 3.122 2.104 2.082 2.129 . 0 0 "[ . 1 ]" 1
145 1 10 ALA HA 1 11 MET H 3.119 . 4.335 3.519 3.461 3.573 . 0 0 "[ . 1 ]" 1
146 1 10 ALA HA 1 12 CYS H 3.869 . 5.740 4.106 3.679 4.825 . 0 0 "[ . 1 ]" 1
147 1 10 ALA MB 1 11 MET H 2.618 . 3.475 2.646 2.190 2.913 . 0 0 "[ . 1 ]" 1
148 1 11 MET H 1 11 MET HA 2.646 . 3.521 2.876 2.817 2.947 . 0 0 "[ . 1 ]" 1
149 1 11 MET H 1 11 MET HB2 2.889 . 3.932 2.554 2.065 3.613 . 0 0 "[ . 1 ]" 1
150 1 11 MET H 1 11 MET HB3 2.602 . 3.448 3.355 2.432 3.681 0.233 8 0 "[ . 1 ]" 1
151 1 11 MET H 1 11 MET HG2 2.858 . 3.879 3.261 2.173 4.139 0.260 6 0 "[ . 1 ]" 1
152 1 11 MET H 1 11 MET HG3 3.063 . 4.236 3.228 2.508 3.885 . 0 0 "[ . 1 ]" 1
153 1 11 MET H 1 12 CYS H 2.381 . 3.090 2.527 2.197 2.823 . 0 0 "[ . 1 ]" 1
154 1 11 MET H 1 12 CYS HA 3.875 . 5.752 4.945 4.513 5.156 . 0 0 "[ . 1 ]" 1
155 1 11 MET HA 1 11 MET HG2 3.792 . 5.590 2.622 2.025 4.189 . 0 0 "[ . 1 ]" 1
156 1 11 MET HA 1 11 MET HG3 3.875 . 5.752 3.436 2.808 3.807 . 0 0 "[ . 1 ]" 1
157 1 11 MET HB2 1 11 MET HG2 2.612 . 3.465 2.874 2.713 3.010 . 0 0 "[ . 1 ]" 1
158 1 11 MET HB2 1 12 CYS H 3.272 . 4.610 3.482 2.440 4.398 . 0 0 "[ . 1 ]" 1
159 1 11 MET HB3 1 11 MET HG2 2.922 . 3.989 2.692 2.223 2.934 . 0 0 "[ . 1 ]" 1
160 1 11 MET HB3 1 12 CYS H 3.121 . 4.339 3.898 3.267 4.405 0.066 8 0 "[ . 1 ]" 1
161 1 12 CYS H 1 12 CYS HA 2.833 . 3.836 2.792 2.730 2.938 . 0 0 "[ . 1 ]" 1
162 1 12 CYS H 1 12 CYS HB2 2.567 . 3.391 2.186 2.060 2.511 . 0 0 "[ . 1 ]" 1
163 1 12 CYS H 1 12 CYS HB3 2.454 . 3.207 3.075 2.543 3.399 0.192 11 0 "[ . 1 ]" 1
164 1 12 CYS HA 1 12 CYS HB2 2.361 . 3.058 2.730 2.445 2.916 . 0 0 "[ . 1 ]" 1
165 1 12 CYS HA 1 12 CYS HB3 2.951 . 4.040 2.920 2.772 3.025 . 0 0 "[ . 1 ]" 1
166 1 12 CYS HA 1 13 GLY H 2.862 . 3.886 2.988 2.282 3.574 . 0 0 "[ . 1 ]" 1
167 1 12 CYS HA 1 14 ALA H 3.472 . 4.979 4.569 3.832 4.987 0.008 6 0 "[ . 1 ]" 1
168 1 12 CYS HB2 1 13 GLY H 2.935 . 4.012 3.470 2.516 4.116 0.104 4 0 "[ . 1 ]" 1
169 1 12 CYS HB3 1 13 GLY H 3.048 . 4.209 2.650 1.969 3.776 . 0 0 "[ . 1 ]" 1
170 1 13 GLY H 1 13 GLY HA2 2.666 . 3.555 2.589 2.299 2.955 . 0 0 "[ . 1 ]" 1
171 1 13 GLY H 1 13 GLY HA3 2.444 . 3.190 2.756 2.343 2.955 . 0 0 "[ . 1 ]" 1
172 1 13 GLY H 1 14 ALA H 2.605 . 3.453 2.763 2.081 3.471 0.018 6 0 "[ . 1 ]" 1
173 1 13 GLY HA2 1 14 ALA H 2.935 . 4.012 3.012 2.414 3.569 . 0 0 "[ . 1 ]" 1
174 1 13 GLY HA3 1 14 ALA H 2.984 . 4.097 3.225 2.483 3.569 . 0 0 "[ . 1 ]" 1
175 1 14 ALA H 1 14 ALA HA 2.853 . 3.870 2.687 2.276 2.948 . 0 0 "[ . 1 ]" 1
176 1 14 ALA H 1 14 ALA MB 2.297 . 2.956 2.623 2.165 2.964 0.008 6 0 "[ . 1 ]" 1
177 1 15 GLY H 1 15 GLY HA2 2.463 . 3.221 2.681 2.295 2.949 . 0 0 "[ . 1 ]" 1
178 1 15 GLY H 1 15 GLY HA3 2.579 . 3.410 2.512 2.296 2.944 . 0 0 "[ . 1 ]" 1
179 1 15 GLY HA2 1 16 TYR H 3.028 . 4.174 2.779 2.126 3.556 . 0 0 "[ . 1 ]" 1
180 1 15 GLY HA3 1 16 TYR H 2.924 . 3.993 2.823 2.139 3.563 . 0 0 "[ . 1 ]" 1
181 1 16 TYR H 1 16 TYR HA 2.536 . 3.340 2.848 2.729 2.947 . 0 0 "[ . 1 ]" 1
182 1 16 TYR H 1 16 TYR HB2 2.641 . 3.513 2.900 2.193 3.718 0.205 8 0 "[ . 1 ]" 1
183 1 16 TYR H 1 16 TYR HB3 2.936 . 4.014 3.261 2.480 3.675 . 0 0 "[ . 1 ]" 1
184 1 16 TYR HA 1 16 TYR HB3 2.269 . 2.913 2.692 2.338 3.012 0.099 12 0 "[ . 1 ]" 1
185 1 16 TYR HA 1 17 ASP H 2.413 . 3.141 2.492 2.156 3.434 0.293 8 0 "[ . 1 ]" 1
186 1 16 TYR HB3 1 17 ASP H 3.014 . 4.149 3.372 2.215 4.202 0.053 6 0 "[ . 1 ]" 1
187 1 17 ASP H 1 17 ASP HA 2.462 . 3.220 2.520 2.273 2.931 . 0 0 "[ . 1 ]" 1
188 1 17 ASP H 1 17 ASP HB2 2.901 . 3.953 3.118 2.118 4.031 0.078 1 0 "[ . 1 ]" 1
189 1 17 ASP H 1 17 ASP HB3 3.045 . 4.204 3.646 2.767 4.041 . 0 0 "[ . 1 ]" 1
190 1 17 ASP HA 1 17 ASP HB3 2.771 . 3.731 2.743 2.358 3.020 . 0 0 "[ . 1 ]" 1
191 1 17 ASP HA 1 18 SER H 2.227 . 2.847 2.487 2.240 2.731 . 0 0 "[ . 1 ]" 1
192 1 17 ASP HA 1 19 GLY H 3.713 . 5.436 3.946 3.159 4.930 . 0 0 "[ . 1 ]" 1
193 1 17 ASP HA 1 22 ASP HB2 3.035 . 4.186 2.697 1.949 3.812 . 0 0 "[ . 1 ]" 1
194 1 17 ASP HB2 1 18 SER H 3.292 . 4.647 4.493 3.992 4.672 0.025 9 0 "[ . 1 ]" 1
195 1 17 ASP HB3 1 18 SER H 3.412 . 4.867 4.405 4.194 4.655 . 0 0 "[ . 1 ]" 1
196 1 18 SER H 1 18 SER HB2 2.469 . 3.231 2.554 2.121 2.990 . 0 0 "[ . 1 ]" 1
197 1 18 SER H 1 18 SER HB3 2.677 . 3.573 3.116 2.551 3.582 0.009 10 0 "[ . 1 ]" 1
198 1 18 SER H 1 19 GLY H 2.759 . 3.710 2.560 1.973 2.976 . 0 0 "[ . 1 ]" 1
199 1 19 GLY H 1 19 GLY HA2 2.604 . 3.452 2.703 2.366 2.864 . 0 0 "[ . 1 ]" 1
200 1 19 GLY H 1 19 GLY HA3 2.405 . 3.128 2.838 2.744 2.944 . 0 0 "[ . 1 ]" 1
201 1 19 GLY H 1 20 THR H 2.575 . 3.404 2.983 2.580 3.266 . 0 0 "[ . 1 ]" 1
202 1 19 GLY H 1 20 THR HB 3.987 . 5.974 5.318 4.937 5.840 . 0 0 "[ . 1 ]" 1
203 1 19 GLY H 1 22 ASP H 2.499 . 3.280 3.134 2.977 3.267 . 0 0 "[ . 1 ]" 1
204 1 19 GLY HA2 1 20 THR H 2.980 . 4.090 3.537 3.496 3.564 . 0 0 "[ . 1 ]" 1
205 1 19 GLY HA2 1 22 ASP H 3.768 . 5.543 4.817 4.335 5.182 . 0 0 "[ . 1 ]" 1
206 1 19 GLY HA3 1 20 THR H 2.650 . 3.528 2.501 2.282 2.853 . 0 0 "[ . 1 ]" 1
207 1 19 GLY HA3 1 22 ASP H 3.824 . 5.652 5.355 5.096 5.552 . 0 0 "[ . 1 ]" 1
208 1 20 THR H 1 20 THR HB 2.245 . 2.875 2.883 2.768 2.934 0.059 3 0 "[ . 1 ]" 1
209 1 20 THR H 1 20 THR MG 2.940 . 4.021 3.705 3.626 3.834 . 0 0 "[ . 1 ]" 1
210 1 20 THR H 1 21 CYS H 2.316 . 2.987 2.494 2.160 2.782 . 0 0 "[ . 1 ]" 1
211 1 20 THR H 1 22 ASP H 3.434 . 4.908 4.391 3.377 4.923 0.015 7 0 "[ . 1 ]" 1
212 1 20 THR HA 1 20 THR MG 2.285 . 2.938 2.180 2.066 2.287 . 0 0 "[ . 1 ]" 1
213 1 20 THR HA 1 23 TYR HB2 2.739 . 3.677 3.338 2.721 3.738 0.061 9 0 "[ . 1 ]" 1
214 1 20 THR HA 1 23 TYR HB3 3.130 . 4.354 3.053 2.285 3.707 . 0 0 "[ . 1 ]" 1
215 1 20 THR HB 1 20 THR MG 2.209 . 2.819 2.097 2.073 2.119 . 0 0 "[ . 1 ]" 1
216 1 20 THR HB 1 21 CYS H 2.434 . 3.174 2.546 2.109 2.963 . 0 0 "[ . 1 ]" 1
217 1 20 THR HB 1 23 TYR H 2.855 . 6.000 5.321 5.021 5.665 . 0 0 "[ . 1 ]" 1
218 1 20 THR MG 1 21 CYS H 3.404 . 4.852 3.896 3.604 4.152 . 0 0 "[ . 1 ]" 1
219 1 20 THR MG 1 24 MET HG2 4.227 . 6.461 3.435 2.454 4.667 . 0 0 "[ . 1 ]" 1
220 1 20 THR MG 1 24 MET HG3 3.778 . 5.562 3.067 2.162 5.251 . 0 0 "[ . 1 ]" 1
221 1 21 CYS H 1 21 CYS HA 2.491 . 3.267 2.757 2.714 2.830 . 0 0 "[ . 1 ]" 1
222 1 21 CYS H 1 21 CYS HB2 2.349 . 3.039 2.483 2.076 2.761 . 0 0 "[ . 1 ]" 1
223 1 21 CYS H 1 21 CYS HB3 2.591 . 6.000 3.534 3.341 3.600 . 0 0 "[ . 1 ]" 1
224 1 21 CYS H 1 22 ASP H 2.435 . 3.176 3.001 2.696 3.164 . 0 0 "[ . 1 ]" 1
225 1 21 CYS HA 1 21 CYS HB2 2.951 . 4.039 2.987 2.858 3.023 . 0 0 "[ . 1 ]" 1
226 1 21 CYS HA 1 21 CYS HB3 2.831 . 3.833 2.541 2.393 2.841 . 0 0 "[ . 1 ]" 1
227 1 21 CYS HA 1 22 ASP H 2.851 . 3.867 3.563 3.536 3.571 . 0 0 "[ . 1 ]" 1
228 1 21 CYS HA 1 24 MET HB2 3.144 . 4.379 3.723 2.822 4.581 0.202 12 0 "[ . 1 ]" 1
229 1 21 CYS HA 1 24 MET HB3 3.244 . 4.560 4.084 2.899 4.402 . 0 0 "[ . 1 ]" 1
230 1 21 CYS HA 1 25 TYR H 3.565 . 5.153 3.208 2.054 4.006 . 0 0 "[ . 1 ]" 1
231 1 21 CYS HB2 1 22 ASP H 2.680 . 3.578 2.397 1.945 2.808 . 0 0 "[ . 1 ]" 1
232 1 22 ASP H 1 22 ASP HA 2.492 . 3.269 2.782 2.720 2.844 . 0 0 "[ . 1 ]" 1
233 1 22 ASP H 1 22 ASP HB2 2.595 . 3.437 2.178 2.078 2.447 . 0 0 "[ . 1 ]" 1
234 1 22 ASP H 1 22 ASP HB3 2.314 . 2.984 3.053 2.614 3.446 0.462 4 0 "[ . 1 ]" 1
235 1 22 ASP H 1 23 TYR H 2.227 . 2.847 2.751 2.593 2.869 0.022 1 0 "[ . 1 ]" 1
236 1 22 ASP HA 1 22 ASP HB2 2.856 . 3.876 2.713 2.485 2.951 . 0 0 "[ . 1 ]" 1
237 1 22 ASP HA 1 22 ASP HB3 2.233 . 6.000 2.931 2.714 3.027 . 0 0 "[ . 1 ]" 1
238 1 22 ASP HA 1 23 TYR H 3.022 . 4.164 3.494 3.411 3.567 . 0 0 "[ . 1 ]" 1
239 1 22 ASP HA 1 25 TYR H 3.222 . 4.520 4.429 3.940 4.561 0.041 12 0 "[ . 1 ]" 1
240 1 22 ASP HA 1 25 TYR QB 3.114 . 4.281 3.178 2.618 3.646 . 0 0 "[ . 1 ]" 1
241 1 22 ASP HA 1 26 SER H 2.915 . 3.977 3.691 3.402 4.004 0.027 7 0 "[ . 1 ]" 1
242 1 22 ASP HB2 1 23 TYR H 2.967 . 4.067 3.606 2.787 3.845 . 0 0 "[ . 1 ]" 1
243 1 22 ASP HB3 1 23 TYR H 2.832 . 3.835 2.997 2.582 3.759 . 0 0 "[ . 1 ]" 1
244 1 23 TYR H 1 23 TYR HA 2.583 . 3.417 2.881 2.783 2.941 . 0 0 "[ . 1 ]" 1
245 1 23 TYR H 1 23 TYR HB2 2.349 . 3.039 2.358 2.128 2.663 . 0 0 "[ . 1 ]" 1
246 1 23 TYR H 1 23 TYR HB3 2.421 . 3.154 2.899 2.511 3.073 . 0 0 "[ . 1 ]" 1
247 1 23 TYR H 1 24 MET H 2.392 . 3.107 2.730 2.016 3.083 . 0 0 "[ . 1 ]" 1
248 1 23 TYR H 1 24 MET HB2 4.142 . 6.286 4.500 4.148 5.105 . 0 0 "[ . 1 ]" 1
249 1 23 TYR HA 1 23 TYR HB3 2.376 . 3.081 2.967 2.917 3.026 . 0 0 "[ . 1 ]" 1
250 1 23 TYR HA 1 24 MET H 2.949 . 4.036 3.563 3.504 3.576 . 0 0 "[ . 1 ]" 1
251 1 23 TYR HA 1 26 SER H 3.078 . 4.262 4.238 4.108 4.288 0.026 12 0 "[ . 1 ]" 1
252 1 23 TYR HB2 1 24 MET H 2.628 . 3.491 3.272 2.990 3.546 0.055 12 0 "[ . 1 ]" 1
253 1 23 TYR HB3 1 24 MET H 2.631 . 3.496 2.119 1.936 2.926 . 0 0 "[ . 1 ]" 1
254 1 24 MET H 1 24 MET HA 2.574 . 3.402 2.758 2.725 2.901 . 0 0 "[ . 1 ]" 1
255 1 24 MET H 1 24 MET HB2 2.503 . 3.286 2.169 2.047 3.216 . 0 0 "[ . 1 ]" 1
256 1 24 MET H 1 24 MET HB3 2.674 . 3.568 3.241 2.130 3.440 . 0 0 "[ . 1 ]" 1
257 1 24 MET H 1 24 MET HG2 2.857 . 3.877 3.622 3.258 3.914 0.037 8 0 "[ . 1 ]" 1
258 1 24 MET H 1 24 MET HG3 2.863 . 3.888 3.909 3.737 4.122 0.234 12 0 "[ . 1 ]" 1
259 1 24 MET H 1 25 TYR H 2.621 . 3.480 2.860 2.332 3.108 . 0 0 "[ . 1 ]" 1
260 1 24 MET HA 1 24 MET HB2 2.610 . 3.461 2.823 2.265 2.955 . 0 0 "[ . 1 ]" 1
261 1 24 MET HA 1 24 MET HG2 3.066 . 4.241 2.542 2.011 3.993 . 0 0 "[ . 1 ]" 1
262 1 24 MET HA 1 24 MET HG3 2.901 . 3.953 3.246 2.416 3.559 . 0 0 "[ . 1 ]" 1
263 1 24 MET HA 1 27 HIS HB2 3.328 . 4.713 3.377 2.536 3.949 . 0 0 "[ . 1 ]" 1
264 1 24 MET HA 1 27 HIS HB3 3.518 . 5.065 3.186 2.245 4.052 . 0 0 "[ . 1 ]" 1
265 1 24 MET HB2 1 24 MET HG2 2.832 . 3.835 2.654 2.426 2.872 . 0 0 "[ . 1 ]" 1
266 1 24 MET HB2 1 24 MET HG3 2.878 . 3.913 2.420 2.210 3.009 . 0 0 "[ . 1 ]" 1
267 1 24 MET HB2 1 25 TYR H 2.926 . 3.996 3.061 2.784 4.018 0.022 12 0 "[ . 1 ]" 1
268 1 24 MET HB3 1 24 MET HG2 2.788 . 3.760 2.797 2.213 2.987 . 0 0 "[ . 1 ]" 1
269 1 24 MET HB3 1 24 MET HG3 2.964 . 4.062 2.650 2.436 2.887 . 0 0 "[ . 1 ]" 1
270 1 24 MET HB3 1 25 TYR H 3.016 . 4.153 2.802 2.168 3.229 . 0 0 "[ . 1 ]" 1
271 1 24 MET HG2 1 25 TYR H 4.185 . 6.375 4.728 3.066 5.091 . 0 0 "[ . 1 ]" 1
272 1 25 TYR H 1 25 TYR HA 2.589 . 3.427 2.774 2.730 2.817 . 0 0 "[ . 1 ]" 1
273 1 25 TYR H 1 25 TYR QB 2.477 . 3.244 2.182 2.075 2.253 . 0 0 "[ . 1 ]" 1
274 1 25 TYR H 1 26 SER H 2.564 . 3.386 3.051 2.786 3.231 . 0 0 "[ . 1 ]" 1
275 1 25 TYR H 1 27 HIS H 3.947 . 5.895 4.179 3.795 4.612 . 0 0 "[ . 1 ]" 1
276 1 25 TYR HA 1 25 TYR QB 2.591 . 3.407 2.417 2.288 2.512 . 0 0 "[ . 1 ]" 1
277 1 25 TYR HA 1 28 CYS H 3.000 . 4.125 3.671 3.184 4.157 0.032 10 0 "[ . 1 ]" 1
278 1 25 TYR HA 1 28 CYS HB3 3.253 . 4.576 3.043 2.084 3.733 . 0 0 "[ . 1 ]" 1
279 1 25 TYR QB 1 26 SER H 2.891 . 3.341 2.010 1.913 2.520 . 0 0 "[ . 1 ]" 1
280 1 26 SER H 1 26 SER HA 2.428 . 3.165 2.745 2.712 2.783 . 0 0 "[ . 1 ]" 1
281 1 26 SER H 1 26 SER HB2 2.223 . 2.841 2.293 2.079 2.734 . 0 0 "[ . 1 ]" 1
282 1 26 SER H 1 27 HIS H 2.375 . 3.080 2.911 2.742 3.053 . 0 0 "[ . 1 ]" 1
283 1 26 SER HA 1 26 SER HB2 2.304 . 2.968 2.876 2.574 3.019 0.051 7 0 "[ . 1 ]" 1
284 1 26 SER HA 1 26 SER HB3 2.697 . 3.606 2.740 2.392 3.013 . 0 0 "[ . 1 ]" 1
285 1 26 SER HA 1 27 HIS H 2.940 . 4.020 3.540 3.488 3.571 . 0 0 "[ . 1 ]" 1
286 1 26 SER HA 1 29 PHE HB2 2.960 . 4.055 3.899 3.688 4.144 0.089 5 0 "[ . 1 ]" 1
287 1 26 SER HA 1 29 PHE HB3 3.580 . 5.182 4.781 3.346 5.190 0.008 7 0 "[ . 1 ]" 1
288 1 26 SER HA 1 30 GLY HA2 3.642 . 5.300 4.747 2.943 5.403 0.103 5 0 "[ . 1 ]" 1
289 1 26 SER HB2 1 27 HIS H 2.691 . 3.596 3.018 2.399 3.591 . 0 0 "[ . 1 ]" 1
290 1 27 HIS H 1 27 HIS HA 2.632 . 3.498 2.820 2.729 2.893 . 0 0 "[ . 1 ]" 1
291 1 27 HIS H 1 27 HIS HB2 2.620 . 3.478 2.296 2.087 2.540 . 0 0 "[ . 1 ]" 1
292 1 27 HIS H 1 27 HIS HB3 3.204 . 4.487 2.955 2.554 3.484 . 0 0 "[ . 1 ]" 1
293 1 27 HIS H 1 28 CYS H 2.448 . 3.197 2.671 2.327 3.001 . 0 0 "[ . 1 ]" 1
294 1 27 HIS HA 1 27 HIS HD2 3.068 . 4.245 3.665 2.965 4.250 0.005 12 0 "[ . 1 ]" 1
295 1 27 HIS HA 1 27 HIS HE1 3.596 . 5.213 5.072 4.582 5.227 0.014 8 0 "[ . 1 ]" 1
296 1 27 HIS HA 1 28 CYS H 2.783 . 3.751 3.518 3.459 3.569 . 0 0 "[ . 1 ]" 1
297 1 27 HIS HA 1 28 CYS HB2 3.191 . 6.000 5.713 5.476 5.890 . 0 0 "[ . 1 ]" 1
298 1 27 HIS HB2 1 27 HIS HD2 3.093 . 4.289 3.256 2.694 3.959 . 0 0 "[ . 1 ]" 1
299 1 27 HIS HB2 1 28 CYS H 3.432 . 4.904 3.480 2.573 3.914 . 0 0 "[ . 1 ]" 1
300 1 27 HIS HB3 1 27 HIS HD2 2.901 . 3.953 3.406 2.696 3.972 0.019 6 0 "[ . 1 ]" 1
301 1 27 HIS HB3 1 28 CYS H 3.506 . 5.042 2.729 1.960 3.352 0.010 10 0 "[ . 1 ]" 1
302 1 28 CYS H 1 28 CYS HB2 3.171 . 4.428 2.443 2.153 2.618 . 0 0 "[ . 1 ]" 1
303 1 28 CYS H 1 28 CYS HB3 2.555 . 3.371 2.681 2.442 2.967 . 0 0 "[ . 1 ]" 1
304 1 28 CYS H 1 29 PHE H 2.539 . 3.345 2.584 2.002 2.928 . 0 0 "[ . 1 ]" 1
305 1 28 CYS HA 1 29 PHE H 3.219 . 4.514 3.511 3.452 3.571 . 0 0 "[ . 1 ]" 1
306 1 28 CYS HB2 1 29 PHE H 3.548 . 5.121 3.803 3.453 4.040 . 0 0 "[ . 1 ]" 1
307 1 28 CYS HB3 1 29 PHE H 3.105 . 4.311 2.695 2.183 2.969 . 0 0 "[ . 1 ]" 1
308 1 29 PHE H 1 29 PHE HB2 3.263 . 4.594 2.518 2.093 3.282 . 0 0 "[ . 1 ]" 1
309 1 29 PHE H 1 29 PHE HB3 2.802 . 3.783 3.495 2.901 3.764 . 0 0 "[ . 1 ]" 1
310 1 29 PHE HA 1 30 GLY H 2.573 . 3.401 2.975 2.105 3.534 0.133 1 0 "[ . 1 ]" 1
311 1 29 PHE HB2 1 30 GLY H 3.129 . 4.353 3.601 2.155 4.420 0.067 6 0 "[ . 1 ]" 1
312 1 30 GLY H 1 30 GLY HA2 2.238 . 2.864 2.502 2.292 2.904 0.040 2 0 "[ . 1 ]" 1
313 1 30 GLY HA2 1 31 ILE H 2.485 . 3.257 2.678 2.143 3.287 0.030 11 0 "[ . 1 ]" 1
314 1 31 ILE H 1 31 ILE HA 2.556 . 3.373 2.755 2.273 2.948 . 0 0 "[ . 1 ]" 1
315 1 31 ILE H 1 31 ILE HB 2.521 . 6.000 3.408 2.569 3.859 . 0 0 "[ . 1 ]" 1
316 1 31 ILE H 1 31 ILE MD 3.489 . 5.011 3.622 2.112 4.256 . 0 0 "[ . 1 ]" 1
317 1 31 ILE H 1 31 ILE HG12 3.116 . 4.329 3.161 2.458 3.828 . 0 0 "[ . 1 ]" 1
318 1 31 ILE H 1 31 ILE HG13 2.923 . 3.991 2.704 1.952 4.131 0.140 4 0 "[ . 1 ]" 1
319 1 31 ILE H 1 31 ILE MG 3.502 . 5.035 3.586 2.485 3.940 . 0 0 "[ . 1 ]" 1
320 1 31 ILE H 1 32 LYS H 2.839 . 3.846 3.374 2.988 3.804 . 0 0 "[ . 1 ]" 1
321 1 31 ILE HA 1 31 ILE MD 3.206 . 4.491 3.725 2.112 4.132 . 0 0 "[ . 1 ]" 1
322 1 31 ILE HA 1 31 ILE HG12 3.549 . 5.124 3.270 2.620 4.124 . 0 0 "[ . 1 ]" 1
323 1 31 ILE HA 1 31 ILE HG13 3.656 . 5.327 3.377 2.609 4.253 . 0 0 "[ . 1 ]" 1
324 1 31 ILE HA 1 31 ILE MG 2.795 . 3.772 2.255 2.073 2.403 . 0 0 "[ . 1 ]" 1
325 1 31 ILE HA 1 32 LYS H 2.159 . 2.741 2.423 2.239 2.578 . 0 0 "[ . 1 ]" 1
326 1 31 ILE HB 1 31 ILE MD 2.567 . 3.391 2.414 1.999 3.214 . 0 0 "[ . 1 ]" 1
327 1 31 ILE HB 1 31 ILE HG12 2.877 . 3.911 2.880 2.496 3.027 . 0 0 "[ . 1 ]" 1
328 1 31 ILE HB 1 31 ILE MG 2.342 . 3.028 2.109 2.083 2.127 . 0 0 "[ . 1 ]" 1
329 1 31 ILE HB 1 32 LYS H 3.373 . 4.795 4.352 4.200 4.433 . 0 0 "[ . 1 ]" 1
330 1 31 ILE MD 1 31 ILE HG12 2.314 . 2.984 2.084 2.072 2.113 . 0 0 "[ . 1 ]" 1
331 1 31 ILE HG12 1 31 ILE MG 3.427 . 4.895 2.382 2.011 3.192 . 0 0 "[ . 1 ]" 1
332 1 31 ILE HG13 1 31 ILE MG 3.614 . 5.247 2.985 2.405 3.203 . 0 0 "[ . 1 ]" 1
333 1 31 ILE MG 1 32 LYS H 3.109 . 4.317 3.890 3.259 4.348 0.031 7 0 "[ . 1 ]" 1
334 1 32 LYS H 1 32 LYS HA 2.811 . 3.799 2.761 2.280 2.949 . 0 0 "[ . 1 ]" 1
335 1 32 LYS H 1 32 LYS HB2 2.777 . 3.741 2.942 2.350 3.957 0.216 12 0 "[ . 1 ]" 1
336 1 32 LYS H 1 32 LYS HB3 3.187 . 4.456 3.446 2.900 3.809 . 0 0 "[ . 1 ]" 1
337 1 32 LYS H 1 32 LYS HG2 3.899 . 5.800 4.229 2.979 5.193 . 0 0 "[ . 1 ]" 1
338 1 32 LYS H 1 32 LYS HG3 3.871 . 5.744 3.835 2.299 4.981 . 0 0 "[ . 1 ]" 1
339 1 32 LYS H 1 33 HIS H 2.611 . 3.463 2.949 2.164 3.476 0.013 3 0 "[ . 1 ]" 1
340 1 32 LYS HA 1 32 LYS HB2 2.966 . 4.066 2.768 2.428 3.016 . 0 0 "[ . 1 ]" 1
341 1 32 LYS HA 1 32 LYS HG2 3.815 . 5.634 2.896 2.057 3.777 . 0 0 "[ . 1 ]" 1
342 1 32 LYS HA 1 32 LYS HG3 3.758 . 5.523 3.034 2.213 3.706 . 0 0 "[ . 1 ]" 1
343 1 32 LYS HA 1 33 HIS H 2.383 . 3.093 2.660 2.192 3.103 0.010 11 0 "[ . 1 ]" 1
344 1 32 LYS HB2 1 33 HIS H 3.994 . 5.988 4.348 3.893 4.627 . 0 0 "[ . 1 ]" 1
345 1 32 LYS HB3 1 33 HIS H 3.534 . 5.095 4.347 4.157 4.565 . 0 0 "[ . 1 ]" 1
346 1 33 HIS H 1 33 HIS HB2 3.030 . 4.178 3.010 2.237 3.834 . 0 0 "[ . 1 ]" 1
347 1 33 HIS H 1 33 HIS HB3 2.772 . 3.732 3.566 2.901 4.090 0.358 4 0 "[ . 1 ]" 1
348 1 33 HIS H 1 34 HIS H 2.658 . 3.541 2.949 2.413 3.546 0.005 12 0 "[ . 1 ]" 1
349 1 33 HIS HA 1 33 HIS HB2 2.495 . 3.273 2.757 2.439 3.006 . 0 0 "[ . 1 ]" 1
350 1 33 HIS HA 1 33 HIS HB3 2.791 . 3.764 2.768 2.449 3.013 . 0 0 "[ . 1 ]" 1
351 1 33 HIS HA 1 33 HIS HD2 3.575 . 5.172 3.534 2.126 4.460 . 0 0 "[ . 1 ]" 1
352 1 33 HIS HA 1 34 HIS H 2.410 . 3.136 2.613 2.202 2.917 . 0 0 "[ . 1 ]" 1
353 1 33 HIS HB2 1 33 HIS HD2 3.366 . 4.782 3.406 2.723 3.968 . 0 0 "[ . 1 ]" 1
354 1 33 HIS HB2 1 34 HIS H 4.026 . 6.052 4.468 4.217 4.661 . 0 0 "[ . 1 ]" 1
355 1 33 HIS HB3 1 33 HIS HD2 3.538 . 5.103 3.479 2.710 3.936 . 0 0 "[ . 1 ]" 1
356 1 34 HIS H 1 34 HIS HB2 3.277 . 4.620 2.894 2.125 4.000 . 0 0 "[ . 1 ]" 1
357 1 34 HIS H 1 34 HIS HB3 3.424 . 4.889 3.375 2.505 3.852 . 0 0 "[ . 1 ]" 1
358 1 34 HIS HA 1 34 HIS HB3 2.444 . 3.190 2.717 2.353 3.001 . 0 0 "[ . 1 ]" 1
359 1 34 HIS HA 1 35 SER H 2.390 . 3.104 2.343 2.145 2.875 . 0 0 "[ . 1 ]" 1
360 1 34 HIS HB2 1 34 HIS HD2 3.545 . 5.116 3.247 2.691 3.966 . 0 0 "[ . 1 ]" 1
361 1 34 HIS HB2 1 35 SER H 3.588 . 5.197 4.245 2.710 4.630 . 0 0 "[ . 1 ]" 1
362 1 35 SER H 1 35 SER HA 2.814 . 3.804 2.762 2.274 2.945 . 0 0 "[ . 1 ]" 1
363 1 35 SER H 1 35 SER HB2 3.353 . 4.758 3.081 2.198 3.827 . 0 0 "[ . 1 ]" 1
364 1 35 SER H 1 35 SER HB3 3.168 . 4.422 3.417 2.479 4.038 . 0 0 "[ . 1 ]" 1
365 1 35 SER HA 1 35 SER HB3 2.734 . 3.669 2.709 2.251 3.029 . 0 0 "[ . 1 ]" 1
366 1 35 SER HA 1 36 SER H 2.303 . 2.966 2.435 2.140 2.803 . 0 0 "[ . 1 ]" 1
367 1 35 SER HB2 1 36 SER H 3.879 . 5.760 4.292 3.898 4.624 . 0 0 "[ . 1 ]" 1
368 1 36 SER H 1 36 SER HA 2.303 . 2.966 2.748 2.275 2.947 . 0 0 "[ . 1 ]" 1
369 1 36 SER H 1 36 SER HB2 3.306 . 4.672 2.894 2.232 3.837 . 0 0 "[ . 1 ]" 1
370 1 36 SER H 1 36 SER HB3 3.804 . 5.613 3.645 3.138 4.072 . 0 0 "[ . 1 ]" 1
371 1 36 SER HA 1 36 SER HB2 2.540 . 3.346 2.890 2.453 3.026 . 0 0 "[ . 1 ]" 1
372 1 36 SER HA 1 37 GLY H 2.778 . 3.743 2.691 2.160 3.574 . 0 0 "[ . 1 ]" 1
373 1 38 SER H 1 38 SER HB2 3.724 . 5.458 2.946 2.113 4.002 . 0 0 "[ . 1 ]" 1
374 1 38 SER HA 1 38 SER HB3 2.651 . 3.529 2.801 2.378 3.028 . 0 0 "[ . 1 ]" 1
375 1 39 SER H 1 39 SER HA 2.380 . 3.088 2.886 2.791 2.945 . 0 0 "[ . 1 ]" 1
376 1 39 SER H 1 39 SER HB2 3.857 . 5.716 3.187 2.269 4.056 . 0 0 "[ . 1 ]" 1
377 1 39 SER H 1 39 SER HB3 3.513 . 5.055 3.542 3.007 3.866 . 0 0 "[ . 1 ]" 1
378 1 39 SER H 1 40 SER H 2.857 . 3.877 2.729 1.982 3.625 . 0 0 "[ . 1 ]" 1
379 1 39 SER HB3 1 40 SER H 4.045 . 6.090 3.862 2.709 4.627 . 0 0 "[ . 1 ]" 1
380 1 40 SER H 1 40 SER HB3 3.386 . 4.820 3.317 2.513 3.976 . 0 0 "[ . 1 ]" 1
381 1 40 SER H 1 41 TYR H 2.653 . 3.533 2.830 2.051 3.506 . 0 0 "[ . 1 ]" 1
382 1 40 SER HA 1 40 SER HB3 2.667 . 3.556 2.575 2.281 3.028 . 0 0 "[ . 1 ]" 1
383 1 40 SER HA 1 41 TYR H 2.931 . 4.005 2.926 2.214 3.560 . 0 0 "[ . 1 ]" 1
384 1 40 SER HB3 1 41 TYR H 4.074 . 6.148 4.068 2.729 4.660 . 0 0 "[ . 1 ]" 1
385 1 41 TYR H 1 41 TYR HB2 3.081 . 4.267 2.512 2.273 3.065 . 0 0 "[ . 1 ]" 1
386 1 41 TYR H 1 41 TYR HB3 2.570 . 3.396 3.385 2.634 3.747 0.351 6 0 "[ . 1 ]" 1
387 1 41 TYR HA 1 41 TYR HB2 2.337 . 3.020 2.880 2.536 3.023 0.003 5 0 "[ . 1 ]" 1
388 1 41 TYR HA 1 42 HIS H 2.750 . 3.695 2.693 2.154 3.566 . 0 0 "[ . 1 ]" 1
389 1 41 TYR HB3 1 42 HIS H 3.098 . 4.298 2.999 2.035 3.651 . 0 0 "[ . 1 ]" 1
390 1 42 HIS H 1 42 HIS HA 2.596 . 3.438 2.804 2.278 2.944 . 0 0 "[ . 1 ]" 1
391 1 42 HIS H 1 42 HIS HB2 3.549 . 5.123 3.116 2.284 3.976 . 0 0 "[ . 1 ]" 1
392 1 42 HIS H 1 42 HIS HB3 3.904 . 5.810 3.376 2.568 4.055 . 0 0 "[ . 1 ]" 1
393 1 42 HIS H 1 42 HIS HD2 3.448 . 4.934 3.696 2.096 4.967 0.033 8 0 "[ . 1 ]" 1
394 1 42 HIS HA 1 42 HIS HB2 2.805 . 3.788 2.702 2.442 3.016 . 0 0 "[ . 1 ]" 1
395 1 42 HIS HA 1 43 CYS H 2.640 . 3.511 2.730 2.185 3.555 0.044 3 0 "[ . 1 ]" 1
396 1 42 HIS HB2 1 43 CYS H 3.730 . 5.469 3.774 2.623 4.671 . 0 0 "[ . 1 ]" 1
397 1 43 CYS H 1 43 CYS HB2 3.564 . 5.151 2.796 2.082 4.031 . 0 0 "[ . 1 ]" 1
398 1 43 CYS H 1 43 CYS HB3 3.699 . 5.410 3.230 2.485 4.107 . 0 0 "[ . 1 ]" 1
stop_
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