NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
600967 |
2n52   |
25691 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n52
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 295
_Distance_constraint_stats_list.Viol_count 1593
_Distance_constraint_stats_list.Viol_total 4926.543
_Distance_constraint_stats_list.Viol_max 1.035
_Distance_constraint_stats_list.Viol_rms 0.1097
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0418
_Distance_constraint_stats_list.Viol_average_violations_only 0.1546
_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 7 GLN 3.534 0.925 19 3 "[ *. - 1 . +2]"
1 8 VAL 1.256 0.198 6 0 "[ . 1 . 2]"
1 9 ASP 2.767 0.260 4 0 "[ . 1 . 2]"
1 10 CYS 6.519 1.035 1 1 "[+ . 1 . 2]"
1 11 GLY 6.870 0.476 2 0 "[ . 1 . 2]"
1 12 GLU 1.826 0.173 12 0 "[ . 1 . 2]"
1 13 PHE 27.313 1.035 1 11 "[+ * .** 1*** * - **]"
1 14 GLN 22.964 0.955 18 12 "[* ***- * ** *** + 2]"
1 15 ASP 11.078 0.335 2 0 "[ . 1 . 2]"
1 16 THR 8.782 0.296 19 0 "[ . 1 . 2]"
1 17 LYS 2.788 0.235 9 0 "[ . 1 . 2]"
1 18 VAL 2.887 0.307 9 0 "[ . 1 . 2]"
1 19 TYR 2.296 0.127 20 0 "[ . 1 . 2]"
1 20 CYS 4.556 0.512 13 1 "[ . 1 + . 2]"
1 21 THR 6.166 0.276 12 0 "[ . 1 . 2]"
1 22 ARG 3.022 0.276 12 0 "[ . 1 . 2]"
1 23 GLU 1.893 0.154 19 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 HIS 6.730 0.361 7 0 "[ . 1 . 2]"
1 28 CYS 1.856 0.111 4 0 "[ . 1 . 2]"
1 29 GLY 2.411 0.181 2 0 "[ . 1 . 2]"
1 30 SER 7.199 0.220 13 0 "[ . 1 . 2]"
1 31 ASP 9.325 0.467 4 0 "[ . 1 . 2]"
1 32 GLY 11.882 0.324 4 0 "[ . 1 . 2]"
1 33 GLN 14.305 0.412 6 0 "[ . 1 . 2]"
1 34 THR 5.145 0.258 8 0 "[ . 1 . 2]"
1 35 TYR 0.063 0.058 4 0 "[ . 1 . 2]"
1 36 GLY 2.408 0.164 11 0 "[ . 1 . 2]"
1 37 ASN 1.094 0.155 15 0 "[ . 1 . 2]"
1 38 LYS 14.642 0.484 11 0 "[ . 1 . 2]"
1 39 CYS 5.021 0.312 12 0 "[ . 1 . 2]"
1 40 ALA 3.769 0.512 13 1 "[ . 1 + . 2]"
1 41 PHE 2.060 0.170 11 0 "[ . 1 . 2]"
1 42 CYS 6.234 0.274 13 0 "[ . 1 . 2]"
1 43 LYS 8.371 0.243 19 0 "[ . 1 . 2]"
1 44 ALA 9.130 0.571 13 4 "[ .* -1 + . *2]"
1 45 ILE 26.488 0.486 12 0 "[ . 1 . 2]"
1 46 VAL 27.729 0.955 18 8 "[* ** * * -.* + 2]"
1 47 LYS 10.842 0.723 16 5 "[ .* -1 * .+ *2]"
1 48 SER 2.489 0.723 16 1 "[ . 1 .+ 2]"
1 49 GLY 0.073 0.038 10 0 "[ . 1 . 2]"
1 50 GLY 10.674 0.309 14 0 "[ . 1 . 2]"
1 51 LYS 2.885 0.137 4 0 "[ . 1 . 2]"
1 52 ILE 24.397 0.965 20 20 [***-***************+]
1 53 SER 4.064 0.156 7 0 "[ . 1 . 2]"
1 54 LEU 1.551 0.096 10 0 "[ . 1 . 2]"
1 55 LYS 22.296 0.569 20 12 "[** **** 1 -*.*** +]"
1 56 HIS 15.905 0.468 8 0 "[ . 1 . 2]"
1 58 GLY 5.139 0.392 12 0 "[ . 1 . 2]"
1 59 LYS 3.773 0.392 12 0 "[ . 1 . 2]"
1 60 CYS 4.976 0.846 12 1 "[ . 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 7 GLN H 1 7 GLN HB2 . . 3.754 3.398 2.439 3.693 . 0 0 "[ . 1 . 2]" 1
2 1 7 GLN H 1 7 GLN HB3 . . 2.718 2.691 2.476 3.643 0.925 19 3 "[ *. - 1 . +2]" 1
3 1 7 GLN HA 1 8 VAL H . . 2.426 2.364 2.096 2.624 0.198 6 0 "[ . 1 . 2]" 1
4 1 8 VAL H 1 8 VAL HB . . 3.137 2.631 2.277 3.171 0.035 17 0 "[ . 1 . 2]" 1
5 1 8 VAL HA 1 9 ASP H . . 3.118 2.488 2.067 3.261 0.143 6 0 "[ . 1 . 2]" 1
6 1 8 VAL QG 1 10 CYS H . . 4.108 3.447 3.263 3.588 . 0 0 "[ . 1 . 2]" 1
7 1 9 ASP H 1 9 ASP HB2 . . 4.191 3.169 2.388 3.815 . 0 0 "[ . 1 . 2]" 1
8 1 9 ASP H 1 9 ASP HB3 . . 3.946 2.953 2.335 3.641 . 0 0 "[ . 1 . 2]" 1
9 1 9 ASP HB2 1 10 CYS H . . 4.328 4.140 2.723 4.539 0.211 15 0 "[ . 1 . 2]" 1
10 1 9 ASP HB3 1 10 CYS H . . 4.304 4.253 3.849 4.564 0.260 4 0 "[ . 1 . 2]" 1
11 1 10 CYS H 1 10 CYS QB . . 2.847 2.559 2.301 2.696 . 0 0 "[ . 1 . 2]" 1
12 1 10 CYS HA 1 11 GLY H . . 3.348 2.569 1.869 3.481 0.133 9 0 "[ . 1 . 2]" 1
13 1 10 CYS HA 1 12 GLU H . . 4.266 3.565 2.717 4.371 0.105 17 0 "[ . 1 . 2]" 1
14 1 10 CYS HA 1 13 PHE H . . 3.890 3.905 2.911 4.925 1.035 1 1 "[+ . 1 . 2]" 1
15 1 10 CYS QB 1 11 GLY H . . 4.249 3.396 1.614 3.836 . 0 0 "[ . 1 . 2]" 1
16 1 10 CYS QB 1 13 PHE H . . 3.656 3.120 1.797 3.529 . 0 0 "[ . 1 . 2]" 1
17 1 11 GLY H 1 11 GLY HA2 . . 2.431 2.640 2.266 2.906 0.476 2 0 "[ . 1 . 2]" 1
18 1 11 GLY H 1 11 GLY HA3 . . 2.800 2.463 2.214 2.911 0.112 20 0 "[ . 1 . 2]" 1
19 1 11 GLY HA2 1 12 GLU H . . 3.704 3.403 3.137 3.544 . 0 0 "[ . 1 . 2]" 1
20 1 11 GLY HA2 1 13 PHE H . . 4.524 4.246 3.396 4.969 0.444 3 0 "[ . 1 . 2]" 1
21 1 11 GLY HA3 1 12 GLU H . . 3.742 2.857 2.186 3.588 . 0 0 "[ . 1 . 2]" 1
22 1 11 GLY HA3 1 13 PHE H . . 5.331 4.545 3.727 5.319 . 0 0 "[ . 1 . 2]" 1
23 1 12 GLU H 1 12 GLU HA . . 2.909 2.811 2.727 2.916 0.006 13 0 "[ . 1 . 2]" 1
24 1 12 GLU H 1 12 GLU QB . . 2.222 2.094 2.005 2.394 0.173 12 0 "[ . 1 . 2]" 1
25 1 12 GLU H 1 13 PHE H . . 2.939 2.406 2.103 2.670 . 0 0 "[ . 1 . 2]" 1
26 1 12 GLU HA 1 13 PHE H . . 3.450 3.492 3.225 3.568 0.118 10 0 "[ . 1 . 2]" 1
27 1 13 PHE H 1 13 PHE HB2 . . 3.516 2.810 2.331 3.764 0.248 6 0 "[ . 1 . 2]" 1
28 1 13 PHE H 1 13 PHE HB3 . . 2.976 3.478 2.790 3.960 0.984 12 9 "[* . * 1*+* * - **]" 1
29 1 13 PHE H 1 14 GLN H . . 2.655 2.801 2.250 3.091 0.435 13 0 "[ . 1 . 2]" 1
30 1 13 PHE H 1 46 VAL QG . . 4.097 2.991 2.366 3.160 . 0 0 "[ . 1 . 2]" 1
31 1 13 PHE HA 1 14 GLN H . . 3.221 2.591 1.717 3.347 0.125 12 0 "[ . 1 . 2]" 1
32 1 13 PHE HA 1 15 ASP H . . 3.440 3.401 2.858 3.775 0.335 2 0 "[ . 1 . 2]" 1
33 1 13 PHE HB2 1 14 GLN H . . 4.099 3.994 2.788 4.428 0.329 11 0 "[ . 1 . 2]" 1
34 1 13 PHE HB3 1 14 GLN H . . 3.379 3.587 3.183 4.267 0.888 3 4 "[ + .- 1* * 2]" 1
35 1 14 GLN H 1 14 GLN HA . . 2.772 2.749 2.322 2.923 0.151 17 0 "[ . 1 . 2]" 1
36 1 14 GLN H 1 15 ASP H . . 2.860 2.573 1.768 2.923 0.063 3 0 "[ . 1 . 2]" 1
37 1 14 GLN H 1 46 VAL HA . . 4.021 4.051 3.083 4.308 0.287 2 0 "[ . 1 . 2]" 1
38 1 14 GLN H 1 46 VAL QG . . 3.966 2.559 1.771 3.110 . 0 0 "[ . 1 . 2]" 1
39 1 14 GLN HA 1 15 ASP H . . 3.034 3.227 3.094 3.351 0.317 3 0 "[ . 1 . 2]" 1
40 1 14 GLN HA 1 46 VAL QG . . 3.207 2.967 1.681 4.162 0.955 18 8 "[* ** * * -.* + 2]" 1
41 1 14 GLN QB 1 15 ASP H . . 3.194 2.705 1.936 3.062 . 0 0 "[ . 1 . 2]" 1
42 1 14 GLN QG 1 15 ASP H . . 4.039 3.482 1.736 3.857 . 0 0 "[ . 1 . 2]" 1
43 1 15 ASP H 1 15 ASP HA . . 2.968 2.875 2.805 2.971 0.003 2 0 "[ . 1 . 2]" 1
44 1 15 ASP H 1 16 THR H . . 3.782 4.030 3.856 4.079 0.296 19 0 "[ . 1 . 2]" 1
45 1 15 ASP H 1 18 VAL MG2 . . 3.348 2.677 1.963 2.946 . 0 0 "[ . 1 . 2]" 1
46 1 15 ASP HA 1 16 THR H . . 2.448 2.218 1.719 2.631 0.183 2 0 "[ . 1 . 2]" 1
47 1 15 ASP HA 1 17 LYS H . . 5.136 4.314 3.690 4.920 . 0 0 "[ . 1 . 2]" 1
48 1 15 ASP QB 1 16 THR H . . 3.583 2.922 2.115 3.349 . 0 0 "[ . 1 . 2]" 1
49 1 15 ASP QB 1 17 LYS H . . 4.322 3.242 2.142 3.871 . 0 0 "[ . 1 . 2]" 1
50 1 15 ASP QB 1 18 VAL H . . 4.266 3.500 2.665 3.844 . 0 0 "[ . 1 . 2]" 1
51 1 15 ASP QB 1 18 VAL MG2 . . 2.541 1.849 1.723 2.015 . 0 0 "[ . 1 . 2]" 1
52 1 16 THR H 1 16 THR HB . . 3.332 2.995 2.381 3.552 0.220 19 0 "[ . 1 . 2]" 1
53 1 16 THR H 1 16 THR MG . . 3.333 2.355 2.068 2.867 . 0 0 "[ . 1 . 2]" 1
54 1 16 THR H 1 17 LYS H . . 3.442 2.544 1.831 3.265 . 0 0 "[ . 1 . 2]" 1
55 1 16 THR HB 1 17 LYS H . . 3.855 3.884 3.381 4.079 0.224 20 0 "[ . 1 . 2]" 1
56 1 17 LYS H 1 17 LYS QG . . 2.866 2.269 1.949 2.742 . 0 0 "[ . 1 . 2]" 1
57 1 17 LYS H 1 18 VAL H . . 2.813 2.501 2.056 2.870 0.057 1 0 "[ . 1 . 2]" 1
58 1 17 LYS HA 1 18 VAL H . . 3.182 3.184 2.977 3.417 0.235 9 0 "[ . 1 . 2]" 1
59 1 18 VAL H 1 18 VAL HA . . 3.137 2.866 2.707 2.940 . 0 0 "[ . 1 . 2]" 1
60 1 18 VAL H 1 18 VAL HB . . 2.657 2.580 2.225 2.964 0.307 9 0 "[ . 1 . 2]" 1
61 1 18 VAL H 1 18 VAL MG2 . . 2.669 2.148 1.900 2.261 . 0 0 "[ . 1 . 2]" 1
62 1 18 VAL H 1 19 TYR H . . 4.141 3.992 3.594 4.268 0.127 20 0 "[ . 1 . 2]" 1
63 1 18 VAL HA 1 19 TYR H . . 2.285 2.151 1.936 2.312 0.027 9 0 "[ . 1 . 2]" 1
64 1 18 VAL HB 1 19 TYR H . . 4.264 4.220 3.889 4.368 0.104 8 0 "[ . 1 . 2]" 1
65 1 19 TYR H 1 19 TYR QB . . 3.200 2.822 2.389 3.026 . 0 0 "[ . 1 . 2]" 1
66 1 19 TYR H 1 20 CYS H . . 4.320 4.357 4.274 4.423 0.103 17 0 "[ . 1 . 2]" 1
67 1 19 TYR HA 1 20 CYS H . . 2.525 2.362 2.036 2.533 0.008 9 0 "[ . 1 . 2]" 1
68 1 19 TYR QB 1 20 CYS H . . 3.308 2.622 1.697 3.000 . 0 0 "[ . 1 . 2]" 1
69 1 20 CYS H 1 20 CYS HB2 . . 3.689 3.635 3.110 3.759 0.069 10 0 "[ . 1 . 2]" 1
70 1 20 CYS H 1 20 CYS HB3 . . 2.847 2.663 2.450 3.081 0.234 9 0 "[ . 1 . 2]" 1
71 1 20 CYS HA 1 21 THR H . . 2.382 2.447 2.243 2.583 0.201 6 0 "[ . 1 . 2]" 1
72 1 20 CYS HB2 1 21 THR H . . 3.315 2.203 1.959 3.092 . 0 0 "[ . 1 . 2]" 1
73 1 20 CYS HB2 1 40 ALA H . . 4.195 4.175 3.983 4.707 0.512 13 1 "[ . 1 + . 2]" 1
74 1 20 CYS HB3 1 21 THR H . . 3.565 3.577 3.430 3.808 0.243 9 0 "[ . 1 . 2]" 1
75 1 21 THR H 1 21 THR HB . . 3.450 3.319 2.843 3.556 0.106 7 0 "[ . 1 . 2]" 1
76 1 21 THR H 1 21 THR MG . . 2.853 2.261 1.945 2.476 . 0 0 "[ . 1 . 2]" 1
77 1 21 THR H 1 39 CYS QB . . 4.133 2.836 2.053 3.791 . 0 0 "[ . 1 . 2]" 1
78 1 21 THR HA 1 22 ARG H . . 3.374 2.164 2.031 2.261 . 0 0 "[ . 1 . 2]" 1
79 1 21 THR HA 1 23 GLU H . . 3.676 3.606 3.165 3.830 0.154 19 0 "[ . 1 . 2]" 1
80 1 21 THR HB 1 22 ARG H . . 3.113 2.891 1.854 3.389 0.276 12 0 "[ . 1 . 2]" 1
81 1 21 THR MG 1 22 ARG H . . 3.778 3.187 3.036 3.277 . 0 0 "[ . 1 . 2]" 1
82 1 21 THR MG 1 23 GLU H . . 3.863 2.951 1.937 3.307 . 0 0 "[ . 1 . 2]" 1
83 1 21 THR MG 1 39 CYS H . . 3.941 3.300 2.694 3.438 . 0 0 "[ . 1 . 2]" 1
84 1 22 ARG H 1 22 ARG HB2 . . 4.287 3.633 2.731 3.909 . 0 0 "[ . 1 . 2]" 1
85 1 22 ARG H 1 22 ARG HD3 . . 5.500 3.981 1.663 4.890 . 0 0 "[ . 1 . 2]" 1
86 1 22 ARG H 1 23 GLU H . . 3.836 1.937 1.650 2.428 . 0 0 "[ . 1 . 2]" 1
87 1 22 ARG HA 1 23 GLU H . . 3.269 3.299 3.156 3.347 0.078 8 0 "[ . 1 . 2]" 1
88 1 23 GLU H 1 23 GLU HA . . 3.025 2.859 2.690 2.935 . 0 0 "[ . 1 . 2]" 1
89 1 23 GLU H 1 23 GLU QB . . 2.510 2.287 2.216 2.339 . 0 0 "[ . 1 . 2]" 1
90 1 23 GLU H 1 23 GLU HG2 . . 4.073 3.510 2.390 4.074 0.001 20 0 "[ . 1 . 2]" 1
91 1 23 GLU H 1 23 GLU HG3 . . 4.531 3.587 2.411 4.538 0.008 1 0 "[ . 1 . 2]" 1
92 1 23 GLU HA 1 24 SER H . . 2.820 2.302 1.877 2.740 . 0 0 "[ . 1 . 2]" 1
93 1 23 GLU QB 1 24 SER H . . 3.595 2.714 1.926 3.231 . 0 0 "[ . 1 . 2]" 1
94 1 24 SER HA 1 25 ASN H . . 4.221 2.351 1.826 3.377 . 0 0 "[ . 1 . 2]" 1
95 1 25 ASN H 1 25 ASN QB . . 3.014 2.512 2.236 2.665 . 0 0 "[ . 1 . 2]" 1
96 1 25 ASN H 1 37 ASN QB . . 3.129 2.545 1.767 2.965 . 0 0 "[ . 1 . 2]" 1
97 1 27 HIS H 1 27 HIS QB . . 3.073 2.726 2.619 2.893 . 0 0 "[ . 1 . 2]" 1
98 1 27 HIS H 1 28 CYS H . . 3.852 3.917 3.886 3.948 0.096 14 0 "[ . 1 . 2]" 1
99 1 27 HIS H 1 34 THR MG . . 3.619 3.059 2.910 3.121 . 0 0 "[ . 1 . 2]" 1
100 1 27 HIS H 1 35 TYR H . . 3.536 3.027 2.760 3.523 . 0 0 "[ . 1 . 2]" 1
101 1 27 HIS HA 1 28 CYS H . . 2.319 1.821 1.793 1.873 . 0 0 "[ . 1 . 2]" 1
102 1 27 HIS HA 1 54 LEU QD . . 2.662 2.188 2.053 2.315 . 0 0 "[ . 1 . 2]" 1
103 1 27 HIS HA 1 56 HIS H . . 4.080 4.351 4.305 4.441 0.361 7 0 "[ . 1 . 2]" 1
104 1 27 HIS QB 1 28 CYS H . . 3.337 3.056 3.036 3.094 . 0 0 "[ . 1 . 2]" 1
105 1 27 HIS QB 1 54 LEU QD . . 2.683 1.867 1.650 2.002 . 0 0 "[ . 1 . 2]" 1
106 1 28 CYS H 1 28 CYS QB . . 2.716 2.363 2.248 2.442 . 0 0 "[ . 1 . 2]" 1
107 1 28 CYS H 1 29 GLY H . . 4.110 4.121 4.012 4.221 0.111 4 0 "[ . 1 . 2]" 1
108 1 28 CYS H 1 54 LEU QD . . 2.856 2.322 2.113 2.388 . 0 0 "[ . 1 . 2]" 1
109 1 28 CYS H 1 56 HIS H . . 3.509 3.109 2.961 3.191 . 0 0 "[ . 1 . 2]" 1
110 1 28 CYS HA 1 29 GLY H . . 2.411 2.135 2.077 2.236 . 0 0 "[ . 1 . 2]" 1
111 1 28 CYS HA 1 35 TYR H . . 3.824 3.442 2.994 3.882 0.058 4 0 "[ . 1 . 2]" 1
112 1 28 CYS QB 1 29 GLY H . . 5.370 3.860 3.778 3.979 . 0 0 "[ . 1 . 2]" 1
113 1 28 CYS QB 1 56 HIS H . . 2.882 2.630 2.585 2.693 . 0 0 "[ . 1 . 2]" 1
114 1 29 GLY H 1 33 GLN H . . 4.014 4.110 4.043 4.194 0.181 2 0 "[ . 1 . 2]" 1
115 1 29 GLY H 1 34 THR HA . . 3.829 2.977 2.493 3.191 . 0 0 "[ . 1 . 2]" 1
116 1 30 SER H 1 30 SER HA . . 2.808 2.741 2.689 2.810 0.003 12 0 "[ . 1 . 2]" 1
117 1 30 SER H 1 31 ASP H . . 3.091 2.679 2.515 2.969 . 0 0 "[ . 1 . 2]" 1
118 1 30 SER H 1 32 GLY H . . 3.931 4.049 3.995 4.121 0.190 3 0 "[ . 1 . 2]" 1
119 1 30 SER H 1 52 ILE MG . . 3.016 2.551 2.436 2.589 . 0 0 "[ . 1 . 2]" 1
120 1 30 SER H 1 53 SER H . . 3.225 3.149 2.655 3.361 0.135 18 0 "[ . 1 . 2]" 1
121 1 30 SER H 1 54 LEU QD . . 4.306 3.660 3.619 3.703 . 0 0 "[ . 1 . 2]" 1
122 1 30 SER H 1 55 LYS H . . 3.172 3.248 3.204 3.313 0.141 14 0 "[ . 1 . 2]" 1
123 1 30 SER HA 1 31 ASP H . . 3.748 3.349 3.171 3.548 . 0 0 "[ . 1 . 2]" 1
124 1 30 SER HA 1 55 LYS H . . 3.686 3.805 3.718 3.906 0.220 13 0 "[ . 1 . 2]" 1
125 1 31 ASP H 1 31 ASP HA . . 2.847 2.868 2.810 2.904 0.057 8 0 "[ . 1 . 2]" 1
126 1 31 ASP H 1 31 ASP HB2 . . 3.403 2.453 2.262 3.532 0.129 6 0 "[ . 1 . 2]" 1
127 1 31 ASP H 1 31 ASP HB3 . . 3.137 2.528 2.247 3.604 0.467 4 0 "[ . 1 . 2]" 1
128 1 31 ASP H 1 32 GLY H . . 2.572 2.334 2.177 2.618 0.046 4 0 "[ . 1 . 2]" 1
129 1 31 ASP H 1 33 GLN H . . 3.698 3.775 3.702 3.872 0.175 9 0 "[ . 1 . 2]" 1
130 1 31 ASP H 1 52 ILE MG . . 3.221 2.480 2.124 2.745 . 0 0 "[ . 1 . 2]" 1
131 1 31 ASP HA 1 32 GLY H . . 3.294 3.254 3.004 3.364 0.070 3 0 "[ . 1 . 2]" 1
132 1 31 ASP HA 1 33 GLN H . . 3.730 4.020 3.963 4.142 0.412 6 0 "[ . 1 . 2]" 1
133 1 31 ASP HB2 1 32 GLY H . . 4.289 3.907 3.661 4.249 . 0 0 "[ . 1 . 2]" 1
134 1 31 ASP HB3 1 32 GLY H . . 4.218 3.147 2.404 4.242 0.025 10 0 "[ . 1 . 2]" 1
135 1 32 GLY H 1 32 GLY HA2 . . 2.861 2.407 2.344 2.489 . 0 0 "[ . 1 . 2]" 1
136 1 32 GLY H 1 32 GLY HA3 . . 2.603 2.910 2.893 2.926 0.324 4 0 "[ . 1 . 2]" 1
137 1 32 GLY H 1 33 GLN H . . 2.797 2.530 2.063 2.740 . 0 0 "[ . 1 . 2]" 1
138 1 32 GLY HA2 1 33 GLN H . . 3.212 3.357 3.269 3.409 0.198 12 0 "[ . 1 . 2]" 1
139 1 32 GLY HA3 1 33 GLN H . . 2.890 2.781 2.720 2.853 . 0 0 "[ . 1 . 2]" 1
140 1 33 GLN H 1 33 GLN HA . . 2.692 2.796 2.760 2.834 0.142 9 0 "[ . 1 . 2]" 1
141 1 33 GLN H 1 33 GLN QB . . 3.122 2.407 2.249 2.489 . 0 0 "[ . 1 . 2]" 1
142 1 33 GLN H 1 33 GLN HG3 . . 2.257 2.201 2.145 2.265 0.008 3 0 "[ . 1 . 2]" 1
143 1 33 GLN HA 1 34 THR H . . 2.287 1.988 1.825 2.153 . 0 0 "[ . 1 . 2]" 1
144 1 33 GLN QB 1 34 THR H . . 3.076 2.572 2.242 2.811 . 0 0 "[ . 1 . 2]" 1
145 1 33 GLN HG2 1 34 THR H . . 3.378 3.321 3.262 3.385 0.007 15 0 "[ . 1 . 2]" 1
146 1 34 THR H 1 34 THR HB . . 2.653 2.681 2.615 2.723 0.070 19 0 "[ . 1 . 2]" 1
147 1 34 THR H 1 34 THR MG . . 3.681 3.907 3.857 3.940 0.258 8 0 "[ . 1 . 2]" 1
148 1 34 THR HA 1 35 TYR H . . 2.730 2.060 2.002 2.121 . 0 0 "[ . 1 . 2]" 1
149 1 34 THR HB 1 35 TYR H . . 5.438 4.087 3.993 4.193 . 0 0 "[ . 1 . 2]" 1
150 1 34 THR MG 1 35 TYR H . . 3.191 2.555 2.441 2.704 . 0 0 "[ . 1 . 2]" 1
151 1 34 THR MG 1 36 GLY H . . 4.860 4.174 4.095 4.247 . 0 0 "[ . 1 . 2]" 1
152 1 34 THR MG 1 59 LYS H . . 4.077 3.540 3.455 3.576 . 0 0 "[ . 1 . 2]" 1
153 1 34 THR MG 1 60 CYS H . . 3.158 2.731 2.667 2.781 . 0 0 "[ . 1 . 2]" 1
154 1 35 TYR H 1 35 TYR QB . . 3.120 2.591 2.411 2.926 . 0 0 "[ . 1 . 2]" 1
155 1 35 TYR HA 1 36 GLY H . . 2.573 2.091 2.026 2.231 . 0 0 "[ . 1 . 2]" 1
156 1 35 TYR HA 1 37 ASN H . . 4.556 4.253 3.917 4.562 0.005 10 0 "[ . 1 . 2]" 1
157 1 35 TYR QB 1 36 GLY H . . 3.786 2.602 2.138 2.940 . 0 0 "[ . 1 . 2]" 1
158 1 35 TYR QB 1 40 ALA MB . . 2.569 1.818 1.732 1.914 . 0 0 "[ . 1 . 2]" 1
159 1 36 GLY H 1 36 GLY HA2 . . 2.693 2.813 2.760 2.857 0.164 11 0 "[ . 1 . 2]" 1
160 1 36 GLY H 1 36 GLY HA3 . . 2.991 2.323 2.303 2.346 . 0 0 "[ . 1 . 2]" 1
161 1 36 GLY H 1 37 ASN H . . 3.587 2.827 2.586 2.993 . 0 0 "[ . 1 . 2]" 1
162 1 36 GLY H 1 40 ALA MB . . 3.427 2.931 2.887 2.982 . 0 0 "[ . 1 . 2]" 1
163 1 36 GLY HA2 1 37 ASN H . . 4.045 3.558 3.483 3.623 . 0 0 "[ . 1 . 2]" 1
164 1 36 GLY HA3 1 37 ASN H . . 3.319 2.960 2.835 3.174 . 0 0 "[ . 1 . 2]" 1
165 1 37 ASN H 1 40 ALA H . . 3.449 3.495 3.325 3.604 0.155 15 0 "[ . 1 . 2]" 1
166 1 37 ASN H 1 40 ALA MB . . 2.543 2.075 1.898 2.173 . 0 0 "[ . 1 . 2]" 1
167 1 37 ASN HA 1 38 LYS H . . 2.881 2.531 2.383 2.668 . 0 0 "[ . 1 . 2]" 1
168 1 38 LYS H 1 38 LYS HA . . 2.440 2.831 2.775 2.925 0.484 11 0 "[ . 1 . 2]" 1
169 1 38 LYS H 1 39 CYS H . . 3.072 2.453 2.202 2.712 . 0 0 "[ . 1 . 2]" 1
170 1 38 LYS HA 1 39 CYS H . . 2.989 3.215 3.179 3.302 0.312 12 0 "[ . 1 . 2]" 1
171 1 38 LYS HA 1 40 ALA H . . 3.890 3.964 3.728 4.083 0.193 9 0 "[ . 1 . 2]" 1
172 1 38 LYS HA 1 41 PHE H . . 3.406 3.249 2.826 3.576 0.170 11 0 "[ . 1 . 2]" 1
173 1 38 LYS HA 1 42 CYS H . . 4.468 4.197 3.497 4.473 0.004 19 0 "[ . 1 . 2]" 1
174 1 38 LYS QB 1 39 CYS H . . 2.583 2.393 2.319 2.453 . 0 0 "[ . 1 . 2]" 1
175 1 39 CYS H 1 39 CYS QB . . 2.450 2.207 2.176 2.271 . 0 0 "[ . 1 . 2]" 1
176 1 39 CYS H 1 40 ALA H . . 2.835 2.589 2.438 2.860 0.026 2 0 "[ . 1 . 2]" 1
177 1 39 CYS HA 1 40 ALA H . . 3.543 3.298 3.239 3.425 . 0 0 "[ . 1 . 2]" 1
178 1 39 CYS HA 1 42 CYS H . . 3.674 3.453 3.051 3.818 0.144 2 0 "[ . 1 . 2]" 1
179 1 39 CYS QB 1 40 ALA H . . 2.614 2.396 2.208 2.488 . 0 0 "[ . 1 . 2]" 1
180 1 40 ALA H 1 40 ALA HA . . 2.968 2.840 2.757 2.902 . 0 0 "[ . 1 . 2]" 1
181 1 40 ALA H 1 40 ALA MB . . 2.435 2.123 2.084 2.155 . 0 0 "[ . 1 . 2]" 1
182 1 40 ALA H 1 41 PHE H . . 2.886 2.600 2.319 2.982 0.096 11 0 "[ . 1 . 2]" 1
183 1 40 ALA HA 1 41 PHE H . . 3.631 3.493 3.410 3.586 . 0 0 "[ . 1 . 2]" 1
184 1 40 ALA MB 1 41 PHE H . . 2.827 2.404 2.360 2.443 . 0 0 "[ . 1 . 2]" 1
185 1 41 PHE H 1 42 CYS H . . 2.752 2.456 2.124 2.818 0.066 2 0 "[ . 1 . 2]" 1
186 1 41 PHE HA 1 42 CYS H . . 4.694 3.276 2.513 3.607 . 0 0 "[ . 1 . 2]" 1
187 1 41 PHE HA 1 44 ALA H . . 3.626 3.637 3.145 3.766 0.140 7 0 "[ . 1 . 2]" 1
188 1 42 CYS H 1 42 CYS HA . . 2.972 2.860 2.817 2.924 . 0 0 "[ . 1 . 2]" 1
189 1 42 CYS H 1 42 CYS QB . . 2.479 2.227 2.070 2.298 . 0 0 "[ . 1 . 2]" 1
190 1 42 CYS H 1 43 LYS H . . 2.874 2.716 2.445 2.912 0.038 1 0 "[ . 1 . 2]" 1
191 1 42 CYS H 1 44 ALA H . . 3.913 4.010 3.763 4.146 0.233 9 0 "[ . 1 . 2]" 1
192 1 42 CYS HA 1 43 LYS H . . 4.628 3.483 3.271 3.570 . 0 0 "[ . 1 . 2]" 1
193 1 42 CYS HA 1 45 ILE H . . 3.224 3.224 2.866 3.304 0.080 13 0 "[ . 1 . 2]" 1
194 1 42 CYS HA 1 45 ILE HB . . 2.579 2.685 2.616 2.853 0.274 13 0 "[ . 1 . 2]" 1
195 1 42 CYS HA 1 45 ILE MD . . 2.617 1.764 1.685 1.916 . 0 0 "[ . 1 . 2]" 1
196 1 42 CYS HA 1 46 VAL H . . 4.016 4.047 3.869 4.122 0.107 4 0 "[ . 1 . 2]" 1
197 1 42 CYS QB 1 43 LYS H . . 3.380 2.765 2.370 3.245 . 0 0 "[ . 1 . 2]" 1
198 1 43 LYS H 1 43 LYS HA . . 2.720 2.759 2.720 2.819 0.099 10 0 "[ . 1 . 2]" 1
199 1 43 LYS H 1 43 LYS QB . . 2.699 2.525 1.914 2.637 . 0 0 "[ . 1 . 2]" 1
200 1 43 LYS H 1 43 LYS QD . . 3.053 2.610 1.547 2.930 . 0 0 "[ . 1 . 2]" 1
201 1 43 LYS H 1 43 LYS QG . . 2.674 1.877 1.581 2.592 . 0 0 "[ . 1 . 2]" 1
202 1 43 LYS H 1 44 ALA H . . 2.721 2.198 1.978 2.433 . 0 0 "[ . 1 . 2]" 1
203 1 43 LYS H 1 45 ILE H . . 3.664 3.795 3.691 3.906 0.243 19 0 "[ . 1 . 2]" 1
204 1 43 LYS HA 1 44 ALA H . . 3.014 3.122 3.074 3.157 0.143 3 0 "[ . 1 . 2]" 1
205 1 43 LYS HA 1 46 VAL H . . 3.274 3.370 3.209 3.469 0.194 18 0 "[ . 1 . 2]" 1
206 1 43 LYS HA 1 46 VAL HB . . 2.575 2.477 1.953 2.661 0.085 18 0 "[ . 1 . 2]" 1
207 1 43 LYS HA 1 46 VAL QG . . 2.859 2.109 1.909 2.298 . 0 0 "[ . 1 . 2]" 1
208 1 43 LYS HA 1 47 LYS H . . 4.489 4.242 3.753 4.542 0.053 2 0 "[ . 1 . 2]" 1
209 1 44 ALA H 1 44 ALA HA . . 3.103 2.891 2.834 2.921 . 0 0 "[ . 1 . 2]" 1
210 1 44 ALA H 1 44 ALA MB . . 2.394 2.094 2.058 2.111 . 0 0 "[ . 1 . 2]" 1
211 1 44 ALA H 1 45 ILE H . . 2.454 2.449 2.303 2.588 0.134 16 0 "[ . 1 . 2]" 1
212 1 44 ALA MB 1 45 ILE H . . 2.785 2.394 2.330 2.437 . 0 0 "[ . 1 . 2]" 1
213 1 44 ALA MB 1 47 LYS H . . 4.182 4.078 3.716 4.753 0.571 13 4 "[ .* -1 + . *2]" 1
214 1 45 ILE H 1 45 ILE HA . . 3.066 2.876 2.823 2.962 . 0 0 "[ . 1 . 2]" 1
215 1 45 ILE H 1 45 ILE HB . . 2.549 2.149 2.081 2.249 . 0 0 "[ . 1 . 2]" 1
216 1 45 ILE H 1 45 ILE MD . . 3.226 2.855 2.826 2.975 . 0 0 "[ . 1 . 2]" 1
217 1 45 ILE H 1 45 ILE HG12 . . 3.554 3.655 3.496 3.784 0.230 4 0 "[ . 1 . 2]" 1
218 1 45 ILE H 1 45 ILE HG13 . . 2.434 2.119 2.005 2.234 . 0 0 "[ . 1 . 2]" 1
219 1 45 ILE H 1 45 ILE MG . . 3.256 3.544 3.479 3.634 0.378 4 0 "[ . 1 . 2]" 1
220 1 45 ILE H 1 46 VAL H . . 2.877 2.151 2.044 2.264 . 0 0 "[ . 1 . 2]" 1
221 1 45 ILE H 1 46 VAL QG . . 3.975 3.123 3.050 3.160 . 0 0 "[ . 1 . 2]" 1
222 1 45 ILE HA 1 46 VAL H . . 3.744 3.294 3.231 3.366 . 0 0 "[ . 1 . 2]" 1
223 1 45 ILE HA 1 48 SER H . . 3.982 3.658 3.260 4.014 0.032 16 0 "[ . 1 . 2]" 1
224 1 45 ILE HA 1 52 ILE H . . 3.682 3.541 2.854 3.885 0.203 10 0 "[ . 1 . 2]" 1
225 1 45 ILE HB 1 46 VAL H . . 2.715 2.177 1.983 2.248 . 0 0 "[ . 1 . 2]" 1
226 1 45 ILE MD 1 46 VAL H . . 5.082 3.863 3.620 3.946 . 0 0 "[ . 1 . 2]" 1
227 1 45 ILE HG12 1 46 VAL H . . 4.188 4.621 4.484 4.675 0.486 12 0 "[ . 1 . 2]" 1
228 1 45 ILE HG13 1 46 VAL H . . 3.824 3.712 3.669 3.736 . 0 0 "[ . 1 . 2]" 1
229 1 45 ILE MG 1 46 VAL H . . 3.301 2.866 2.803 2.907 . 0 0 "[ . 1 . 2]" 1
230 1 45 ILE MG 1 50 GLY H . . 3.557 2.977 2.800 3.132 . 0 0 "[ . 1 . 2]" 1
231 1 45 ILE MG 1 50 GLY HA2 . . 2.484 1.826 1.612 1.904 . 0 0 "[ . 1 . 2]" 1
232 1 45 ILE MG 1 50 GLY HA3 . . 3.089 3.213 2.789 3.398 0.309 14 0 "[ . 1 . 2]" 1
233 1 45 ILE MG 1 52 ILE H . . 4.274 3.209 2.371 3.627 . 0 0 "[ . 1 . 2]" 1
234 1 46 VAL H 1 46 VAL HA . . 2.881 2.779 2.746 2.810 . 0 0 "[ . 1 . 2]" 1
235 1 46 VAL H 1 46 VAL HB . . 2.446 2.530 2.347 2.615 0.169 13 0 "[ . 1 . 2]" 1
236 1 46 VAL H 1 46 VAL QG . . 2.373 1.706 1.625 1.812 . 0 0 "[ . 1 . 2]" 1
237 1 46 VAL H 1 47 LYS H . . 2.717 2.764 2.700 2.797 0.081 6 0 "[ . 1 . 2]" 1
238 1 46 VAL HA 1 47 LYS H . . 3.359 3.507 3.446 3.551 0.192 11 0 "[ . 1 . 2]" 1
239 1 46 VAL HA 1 49 GLY H . . 4.055 3.755 3.285 4.094 0.038 10 0 "[ . 1 . 2]" 1
240 1 46 VAL HA 1 50 GLY H . . 3.631 3.531 3.054 3.772 0.141 8 0 "[ . 1 . 2]" 1
241 1 46 VAL HB 1 47 LYS H . . 2.669 2.520 2.070 2.751 0.082 3 0 "[ . 1 . 2]" 1
242 1 47 LYS H 1 47 LYS HA . . 2.762 2.827 2.730 2.869 0.107 2 0 "[ . 1 . 2]" 1
243 1 47 LYS H 1 47 LYS QB . . 2.328 2.136 2.079 2.167 . 0 0 "[ . 1 . 2]" 1
244 1 47 LYS H 1 48 SER H . . 3.618 2.430 2.201 2.900 . 0 0 "[ . 1 . 2]" 1
245 1 47 LYS HA 1 48 SER H . . 3.323 3.389 3.356 3.439 0.116 5 0 "[ . 1 . 2]" 1
246 1 47 LYS QB 1 48 SER H . . 2.702 2.549 2.428 3.426 0.723 16 1 "[ . 1 .+ 2]" 1
247 1 48 SER H 1 48 SER HA . . 2.977 2.885 2.836 2.950 . 0 0 "[ . 1 . 2]" 1
248 1 48 SER H 1 49 GLY H . . 2.999 2.725 2.525 3.021 0.022 1 0 "[ . 1 . 2]" 1
249 1 48 SER H 1 50 GLY H . . 3.779 3.688 3.137 3.848 0.069 10 0 "[ . 1 . 2]" 1
250 1 48 SER H 1 52 ILE MD . . 4.068 3.160 1.970 3.496 . 0 0 "[ . 1 . 2]" 1
251 1 48 SER HA 1 49 GLY H . . 3.579 3.235 2.525 3.584 0.006 11 0 "[ . 1 . 2]" 1
252 1 50 GLY H 1 50 GLY HA2 . . 2.492 2.311 2.185 2.344 . 0 0 "[ . 1 . 2]" 1
253 1 50 GLY H 1 50 GLY HA3 . . 2.653 2.884 2.847 2.929 0.276 14 0 "[ . 1 . 2]" 1
254 1 50 GLY H 1 51 LYS H . . 2.834 2.520 2.233 2.695 . 0 0 "[ . 1 . 2]" 1
255 1 50 GLY H 1 52 ILE H . . 3.534 3.614 3.382 3.710 0.176 20 0 "[ . 1 . 2]" 1
256 1 50 GLY HA2 1 51 LYS H . . 3.460 3.284 3.176 3.369 . 0 0 "[ . 1 . 2]" 1
257 1 51 LYS H 1 51 LYS HA . . 2.716 2.768 2.744 2.807 0.091 1 0 "[ . 1 . 2]" 1
258 1 51 LYS H 1 51 LYS QB . . 2.611 2.261 1.651 2.399 . 0 0 "[ . 1 . 2]" 1
259 1 51 LYS H 1 52 ILE H . . 2.750 2.698 2.477 2.812 0.062 17 0 "[ . 1 . 2]" 1
260 1 51 LYS HA 1 52 ILE H . . 3.360 3.436 3.355 3.497 0.137 4 0 "[ . 1 . 2]" 1
261 1 51 LYS QB 1 52 ILE H . . 3.204 2.891 2.316 3.087 . 0 0 "[ . 1 . 2]" 1
262 1 52 ILE H 1 52 ILE HA . . 2.922 2.854 2.763 2.910 . 0 0 "[ . 1 . 2]" 1
263 1 52 ILE H 1 52 ILE HB . . 2.577 2.563 2.410 2.652 0.075 2 0 "[ . 1 . 2]" 1
264 1 52 ILE H 1 52 ILE MD . . 3.839 3.027 1.704 3.388 . 0 0 "[ . 1 . 2]" 1
265 1 52 ILE H 1 52 ILE QG . . 3.338 2.237 1.761 3.052 . 0 0 "[ . 1 . 2]" 1
266 1 52 ILE H 1 52 ILE MG . . 2.953 3.807 3.723 3.918 0.965 20 20 [***-***************+] 1
267 1 52 ILE HA 1 53 SER H . . 2.334 2.111 1.861 2.352 0.018 18 0 "[ . 1 . 2]" 1
268 1 52 ILE HB 1 53 SER H . . 3.681 3.785 3.722 3.838 0.156 7 0 "[ . 1 . 2]" 1
269 1 52 ILE MG 1 53 SER H . . 2.817 2.221 1.957 2.382 . 0 0 "[ . 1 . 2]" 1
270 1 53 SER H 1 53 SER HA . . 3.062 2.927 2.894 2.951 . 0 0 "[ . 1 . 2]" 1
271 1 53 SER H 1 53 SER QB . . 3.375 2.683 2.524 3.060 . 0 0 "[ . 1 . 2]" 1
272 1 53 SER HA 1 54 LEU H . . 2.678 2.730 2.699 2.767 0.089 10 0 "[ . 1 . 2]" 1
273 1 53 SER QB 1 54 LEU H . . 2.661 2.391 2.336 2.453 . 0 0 "[ . 1 . 2]" 1
274 1 54 LEU H 1 54 LEU HB2 . . 2.890 2.212 2.121 2.280 . 0 0 "[ . 1 . 2]" 1
275 1 54 LEU H 1 54 LEU HB3 . . 2.897 2.106 2.010 2.280 . 0 0 "[ . 1 . 2]" 1
276 1 54 LEU H 1 54 LEU QD . . 3.982 3.227 3.205 3.251 . 0 0 "[ . 1 . 2]" 1
277 1 54 LEU H 1 54 LEU HG . . 3.890 3.912 3.860 3.986 0.096 10 0 "[ . 1 . 2]" 1
278 1 54 LEU QD 1 55 LYS H . . 3.035 2.034 1.817 2.132 . 0 0 "[ . 1 . 2]" 1
279 1 54 LEU QD 1 56 HIS H . . 2.924 2.408 2.385 2.433 . 0 0 "[ . 1 . 2]" 1
280 1 54 LEU HG 1 55 LYS H . . 3.307 2.453 2.383 2.549 . 0 0 "[ . 1 . 2]" 1
281 1 54 LEU HG 1 56 HIS H . . 2.985 2.179 2.003 2.304 . 0 0 "[ . 1 . 2]" 1
282 1 55 LYS H 1 55 LYS HA . . 2.358 2.865 2.758 2.927 0.569 20 12 "[** **** 1 -*.*** +]" 1
283 1 55 LYS H 1 56 HIS H . . 3.072 2.127 1.866 2.355 . 0 0 "[ . 1 . 2]" 1
284 1 55 LYS HA 1 56 HIS H . . 2.955 3.368 3.303 3.424 0.468 8 0 "[ . 1 . 2]" 1
285 1 55 LYS QB 1 56 HIS H . . 2.456 2.164 1.701 2.383 . 0 0 "[ . 1 . 2]" 1
286 1 55 LYS QG 1 56 HIS H . . 3.395 3.115 2.631 3.351 . 0 0 "[ . 1 . 2]" 1
287 1 56 HIS H 1 56 HIS HB2 . . 4.029 3.156 2.856 4.226 0.197 12 0 "[ . 1 . 2]" 1
288 1 56 HIS H 1 56 HIS HB3 . . 3.798 3.622 2.912 4.025 0.227 13 0 "[ . 1 . 2]" 1
289 1 58 GLY H 1 58 GLY HA3 . . 2.879 2.948 2.938 2.961 0.082 6 0 "[ . 1 . 2]" 1
290 1 58 GLY HA2 1 59 LYS H . . 2.569 2.514 2.373 2.725 0.155 7 0 "[ . 1 . 2]" 1
291 1 58 GLY HA3 1 59 LYS H . . 2.525 2.686 2.485 2.916 0.392 12 0 "[ . 1 . 2]" 1
292 1 59 LYS H 1 59 LYS HA . . 2.829 2.747 2.633 2.818 . 0 0 "[ . 1 . 2]" 1
293 1 59 LYS HA 1 60 CYS H . . 2.409 2.177 1.824 2.342 . 0 0 "[ . 1 . 2]" 1
294 1 60 CYS H 1 60 CYS HB2 . . 2.846 2.514 2.323 3.692 0.846 12 1 "[ . 1 + . 2]" 1
295 1 60 CYS H 1 60 CYS HB3 . . 3.433 3.605 2.751 3.753 0.320 13 0 "[ . 1 . 2]" 1
stop_
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