NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
478296 |
2kni   |
16468 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kni
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 518
_Distance_constraint_stats_list.Viol_count 1174
_Distance_constraint_stats_list.Viol_total 4316.423
_Distance_constraint_stats_list.Viol_max 0.833
_Distance_constraint_stats_list.Viol_rms 0.0631
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0133
_Distance_constraint_stats_list.Viol_average_violations_only 0.1471
_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 SER 0.152 0.050 20 0 "[ . 1 . 2 .]"
1 2 GLU 0.113 0.050 20 0 "[ . 1 . 2 .]"
1 3 ASP 2.561 0.374 16 0 "[ . 1 . 2 .]"
1 4 CYS 6.721 0.374 16 0 "[ . 1 . 2 .]"
1 5 ILE 27.399 0.529 20 3 "[- . 1 . + * .]"
1 6 PRO 4.649 0.309 24 0 "[ . 1 . 2 .]"
1 7 LYS 1.362 0.055 10 0 "[ . 1 . 2 .]"
1 8 TRP 1.252 0.052 24 0 "[ . 1 . 2 .]"
1 9 LYS 1.461 0.153 24 0 "[ . 1 . 2 .]"
1 10 GLY 0.364 0.127 8 0 "[ . 1 . 2 .]"
1 11 CYS 21.417 0.529 20 5 "[* * - . + * .]"
1 12 VAL 0.478 0.078 3 0 "[ . 1 . 2 .]"
1 13 ASN 0.287 0.070 21 0 "[ . 1 . 2 .]"
1 14 ARG 33.190 0.647 10 19 "[* * ** **+* ***** ** ****]"
1 15 HIS 4.557 0.785 17 1 "[ . 1 . + 2 .]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 17 ASP 13.253 0.647 10 8 "[ - ** **+ . *2 *.]"
1 18 CYS 28.376 0.442 20 0 "[ . 1 . 2 .]"
1 19 CYS 13.147 0.320 5 0 "[ . 1 . 2 .]"
1 20 GLU 0.550 0.040 8 0 "[ . 1 . 2 .]"
1 21 GLY 6.097 0.326 10 0 "[ . 1 . 2 .]"
1 22 LEU 48.922 0.439 20 0 "[ . 1 . 2 .]"
1 23 GLU 15.405 0.439 8 0 "[ . 1 . 2 .]"
1 24 CYS 4.625 0.785 17 1 "[ . 1 . + 2 .]"
1 25 TRP 4.130 0.539 6 1 "[ .+ 1 . 2 .]"
1 26 LYS 0.637 0.139 13 0 "[ . 1 . 2 .]"
1 27 ARG 0.269 0.167 15 0 "[ . 1 . 2 .]"
1 28 ARG 0.002 0.002 15 0 "[ . 1 . 2 .]"
1 29 ARG 3.256 0.833 8 4 "[ . +*1 . -2 *.]"
1 30 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 31 PHE 0.391 0.078 3 0 "[ . 1 . 2 .]"
1 32 GLU 0.005 0.005 2 0 "[ . 1 . 2 .]"
1 33 VAL 1.593 0.188 24 0 "[ . 1 . 2 .]"
1 34 CYS 22.800 0.408 19 0 "[ . 1 . 2 .]"
1 35 VAL 7.847 0.402 6 0 "[ . 1 . 2 .]"
1 36 PRO 0.567 0.146 20 0 "[ . 1 . 2 .]"
1 37 LYS 32.494 0.656 23 5 "[ . * 1 * - + *]"
1 38 THR 0.097 0.031 23 0 "[ . 1 . 2 .]"
1 39 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 40 LYS 1.072 0.237 10 0 "[ . 1 . 2 .]"
1 41 THR 1.064 0.237 10 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 SER HA 1 2 GLU H . . 3.500 2.730 2.140 3.550 0.050 20 0 "[ . 1 . 2 .]" 1
2 1 2 GLU HA 1 3 ASP H . . 3.050 2.318 2.138 2.863 . 0 0 "[ . 1 . 2 .]" 1
3 1 18 CYS H 1 18 CYS HB2 . . 3.310 2.651 2.636 2.667 . 0 0 "[ . 1 . 2 .]" 1
4 1 19 CYS H 1 19 CYS HB3 . . 3.690 3.586 3.576 3.592 . 0 0 "[ . 1 . 2 .]" 1
5 1 19 CYS H 1 19 CYS HB2 . . 3.180 2.552 2.394 2.648 . 0 0 "[ . 1 . 2 .]" 1
6 1 20 GLU H 1 20 GLU HB3 . . 3.050 2.508 2.410 2.632 . 0 0 "[ . 1 . 2 .]" 1
7 1 20 GLU H 1 20 GLU HB2 . . 3.300 2.543 2.426 2.642 . 0 0 "[ . 1 . 2 .]" 1
8 1 23 GLU H 1 23 GLU HG3 . . 3.030 2.706 2.372 2.988 . 0 0 "[ . 1 . 2 .]" 1
9 1 23 GLU H 1 23 GLU HB3 . . 3.890 3.511 3.393 3.568 . 0 0 "[ . 1 . 2 .]" 1
10 1 23 GLU H 1 23 GLU HB2 . . 4.160 3.857 3.780 3.900 . 0 0 "[ . 1 . 2 .]" 1
11 1 24 CYS H 1 24 CYS HB2 . . 3.530 2.494 2.303 2.605 . 0 0 "[ . 1 . 2 .]" 1
12 1 24 CYS H 1 24 CYS HB3 . . 3.500 2.575 2.469 2.772 . 0 0 "[ . 1 . 2 .]" 1
13 1 25 TRP H 1 25 TRP HB3 . . 3.550 2.677 2.575 2.933 . 0 0 "[ . 1 . 2 .]" 1
14 1 25 TRP H 1 25 TRP HB2 . . 3.520 3.052 2.808 3.258 . 0 0 "[ . 1 . 2 .]" 1
15 1 26 LYS H 1 26 LYS HB2 . . 3.860 3.172 2.333 3.707 . 0 0 "[ . 1 . 2 .]" 1
16 1 26 LYS H 1 26 LYS HB3 . . 3.860 2.819 2.350 3.691 . 0 0 "[ . 1 . 2 .]" 1
17 1 27 ARG H 1 27 ARG HB2 . . 4.190 2.813 2.299 3.237 . 0 0 "[ . 1 . 2 .]" 1
18 1 28 ARG H 1 28 ARG HB3 . . 3.710 2.542 2.352 2.696 . 0 0 "[ . 1 . 2 .]" 1
19 1 28 ARG H 1 28 ARG HB2 . . 3.710 2.687 2.415 3.067 . 0 0 "[ . 1 . 2 .]" 1
20 1 29 ARG H 1 29 ARG HB2 . . 3.690 2.286 2.189 2.432 . 0 0 "[ . 1 . 2 .]" 1
21 1 29 ARG H 1 29 ARG HB3 . . 3.690 3.425 2.772 3.574 . 0 0 "[ . 1 . 2 .]" 1
22 1 33 VAL H 1 33 VAL HB . . 4.010 3.878 3.864 3.899 . 0 0 "[ . 1 . 2 .]" 1
23 1 33 VAL H 1 33 VAL QG . . 3.460 2.224 2.087 2.351 . 0 0 "[ . 1 . 2 .]" 1
24 1 34 CYS H 1 34 CYS HB2 . . 3.390 2.329 2.298 2.397 . 0 0 "[ . 1 . 2 .]" 1
25 1 34 CYS H 1 34 CYS HB3 . . 3.920 3.570 3.555 3.594 . 0 0 "[ . 1 . 2 .]" 1
26 1 35 VAL H 1 35 VAL MG2 . . 3.280 1.988 1.906 2.109 . 0 0 "[ . 1 . 2 .]" 1
27 1 37 LYS H 1 37 LYS HB3 . . 3.600 3.586 3.575 3.594 . 0 0 "[ . 1 . 2 .]" 1
28 1 37 LYS H 1 37 LYS HB2 . . 3.450 2.491 2.383 2.639 . 0 0 "[ . 1 . 2 .]" 1
29 1 40 LYS H 1 40 LYS HB2 . . 3.660 2.568 2.240 3.022 . 0 0 "[ . 1 . 2 .]" 1
30 1 40 LYS H 1 40 LYS HB3 . . 3.660 3.074 2.548 3.664 0.004 14 0 "[ . 1 . 2 .]" 1
31 1 3 ASP H 1 3 ASP HB2 . . 3.930 2.754 2.212 3.868 . 0 0 "[ . 1 . 2 .]" 1
32 1 3 ASP H 1 3 ASP HB3 . . 3.930 3.290 2.518 3.771 . 0 0 "[ . 1 . 2 .]" 1
33 1 2 GLU HB2 1 3 ASP H . . 4.600 4.276 3.497 4.571 . 0 0 "[ . 1 . 2 .]" 1
34 1 2 GLU HB3 1 3 ASP H . . 4.600 3.675 2.112 4.366 . 0 0 "[ . 1 . 2 .]" 1
35 1 4 CYS H 1 4 CYS HB3 . . 3.670 3.502 3.456 3.575 . 0 0 "[ . 1 . 2 .]" 1
36 1 3 ASP HB2 1 4 CYS H . . 4.660 4.038 2.521 4.636 . 0 0 "[ . 1 . 2 .]" 1
37 1 3 ASP HB3 1 4 CYS H . . 4.660 3.937 2.331 4.535 . 0 0 "[ . 1 . 2 .]" 1
38 1 3 ASP HA 1 4 CYS H . . 3.190 2.815 2.147 3.564 0.374 16 0 "[ . 1 . 2 .]" 1
39 1 3 ASP H 1 4 CYS H . . 4.010 3.072 1.961 4.009 . 0 0 "[ . 1 . 2 .]" 1
40 1 4 CYS H 1 5 ILE H . . 4.430 4.302 4.275 4.326 . 0 0 "[ . 1 . 2 .]" 1
41 1 4 CYS H 1 5 ILE QG . . 5.500 4.943 4.871 5.050 . 0 0 "[ . 1 . 2 .]" 1
42 1 5 ILE H 1 5 ILE QG . . 3.090 2.165 2.089 2.230 . 0 0 "[ . 1 . 2 .]" 1
43 1 5 ILE H 1 5 ILE MG . . 3.900 3.793 3.783 3.802 . 0 0 "[ . 1 . 2 .]" 1
44 1 4 CYS HB3 1 5 ILE H . . 3.970 3.887 3.778 3.983 0.013 3 0 "[ . 1 . 2 .]" 1
45 1 4 CYS HB2 1 5 ILE H . . 3.190 2.585 2.485 2.707 . 0 0 "[ . 1 . 2 .]" 1
46 1 5 ILE H 1 17 ASP HB2 . . 5.110 4.587 4.011 5.007 . 0 0 "[ . 1 . 2 .]" 1
47 1 5 ILE H 1 19 CYS HA . . 4.430 4.210 4.105 4.415 . 0 0 "[ . 1 . 2 .]" 1
48 1 4 CYS HA 1 5 ILE H . . 3.190 2.349 2.307 2.383 . 0 0 "[ . 1 . 2 .]" 1
49 1 5 ILE H 1 18 CYS HA . . 3.320 2.421 2.229 2.525 . 0 0 "[ . 1 . 2 .]" 1
50 1 7 LYS H 1 22 LEU MD1 . . 3.710 3.337 3.142 3.448 . 0 0 "[ . 1 . 2 .]" 1
51 1 7 LYS H 1 7 LYS HG3 . . 4.390 4.378 4.307 4.407 0.017 17 0 "[ . 1 . 2 .]" 1
52 1 7 LYS H 1 22 LEU MD2 . . 4.740 4.390 4.233 4.468 . 0 0 "[ . 1 . 2 .]" 1
53 1 6 PRO HG2 1 7 LYS H . . 4.130 3.948 3.922 3.963 . 0 0 "[ . 1 . 2 .]" 1
54 1 6 PRO HB3 1 7 LYS H . . 3.310 3.204 3.194 3.210 . 0 0 "[ . 1 . 2 .]" 1
55 1 6 PRO HB2 1 7 LYS H . . 3.310 2.063 2.036 2.078 . 0 0 "[ . 1 . 2 .]" 1
56 1 7 LYS H 1 8 TRP H . . 4.420 4.450 4.409 4.472 0.052 24 0 "[ . 1 . 2 .]" 1
57 1 8 TRP H 1 8 TRP HD1 . . 4.210 2.803 2.693 2.961 . 0 0 "[ . 1 . 2 .]" 1
58 1 8 TRP H 1 34 CYS HB2 . . 3.880 3.289 3.067 3.412 . 0 0 "[ . 1 . 2 .]" 1
59 1 8 TRP H 1 34 CYS HB3 . . 4.360 4.119 3.923 4.271 . 0 0 "[ . 1 . 2 .]" 1
60 1 7 LYS HB3 1 8 TRP H . . 4.380 4.166 4.096 4.216 . 0 0 "[ . 1 . 2 .]" 1
61 1 7 LYS HB2 1 8 TRP H . . 4.680 4.440 4.410 4.492 . 0 0 "[ . 1 . 2 .]" 1
62 1 5 ILE MG 1 8 TRP H . . 4.630 4.501 4.365 4.646 0.016 18 0 "[ . 1 . 2 .]" 1
63 1 7 LYS HG2 1 8 TRP H . . 3.970 3.234 3.148 3.380 . 0 0 "[ . 1 . 2 .]" 1
64 1 8 TRP H 1 22 LEU MD1 . . 4.310 4.057 3.606 4.352 0.042 10 0 "[ . 1 . 2 .]" 1
65 1 8 TRP H 1 22 LEU MD2 . . 4.810 4.602 4.297 4.816 0.006 10 0 "[ . 1 . 2 .]" 1
66 1 7 LYS HG3 1 8 TRP H . . 4.150 3.681 3.607 3.786 . 0 0 "[ . 1 . 2 .]" 1
67 1 9 LYS H 1 9 LYS HB3 . . 3.070 3.019 2.982 3.120 0.050 12 0 "[ . 1 . 2 .]" 1
68 1 9 LYS H 1 9 LYS HB2 . . 3.270 2.735 2.655 2.755 . 0 0 "[ . 1 . 2 .]" 1
69 1 6 PRO HG2 1 9 LYS H . . 4.570 4.559 4.526 4.639 0.069 12 0 "[ . 1 . 2 .]" 1
70 1 5 ILE MG 1 9 LYS H . . 3.520 3.237 3.141 3.337 . 0 0 "[ . 1 . 2 .]" 1
71 1 9 LYS H 1 34 CYS HB2 . . 4.150 3.343 3.200 3.456 . 0 0 "[ . 1 . 2 .]" 1
72 1 8 TRP HB3 1 9 LYS H . . 4.500 4.277 4.224 4.327 . 0 0 "[ . 1 . 2 .]" 1
73 1 8 TRP HB2 1 9 LYS H . . 4.500 4.428 4.419 4.435 . 0 0 "[ . 1 . 2 .]" 1
74 1 8 TRP H 1 9 LYS H . . 3.480 3.048 2.970 3.113 . 0 0 "[ . 1 . 2 .]" 1
75 1 9 LYS HA 1 10 GLY H . . 3.440 3.424 3.418 3.432 . 0 0 "[ . 1 . 2 .]" 1
76 1 9 LYS HB3 1 10 GLY H . . 4.100 3.214 3.201 3.248 . 0 0 "[ . 1 . 2 .]" 1
77 1 9 LYS HB2 1 10 GLY H . . 3.880 3.825 3.714 3.862 . 0 0 "[ . 1 . 2 .]" 1
78 1 5 ILE MG 1 10 GLY H . . 4.680 3.412 3.335 3.576 . 0 0 "[ . 1 . 2 .]" 1
79 1 10 GLY H 1 33 VAL QG . . 4.590 2.441 2.293 2.860 . 0 0 "[ . 1 . 2 .]" 1
80 1 10 GLY QA 1 11 CYS H . . 3.380 2.124 2.110 2.176 . 0 0 "[ . 1 . 2 .]" 1
81 1 11 CYS H 1 33 VAL HA . . 3.450 2.137 2.037 2.266 . 0 0 "[ . 1 . 2 .]" 1
82 1 11 CYS H 1 12 VAL H . . 3.370 2.936 2.577 3.402 0.032 2 0 "[ . 1 . 2 .]" 1
83 1 11 CYS H 1 31 PHE QD . . 4.680 3.724 3.573 3.956 . 0 0 "[ . 1 . 2 .]" 1
84 1 11 CYS H 1 33 VAL HB . . 4.490 4.516 4.315 4.678 0.188 24 0 "[ . 1 . 2 .]" 1
85 1 11 CYS H 1 12 VAL QG . . 4.060 3.470 3.262 3.811 . 0 0 "[ . 1 . 2 .]" 1
86 1 11 CYS H 1 33 VAL QG . . 4.180 3.187 3.119 3.302 . 0 0 "[ . 1 . 2 .]" 1
87 1 12 VAL H 1 12 VAL HB . . 3.640 3.613 3.599 3.631 . 0 0 "[ . 1 . 2 .]" 1
88 1 12 VAL H 1 12 VAL QG . . 3.260 1.908 1.808 2.002 . 0 0 "[ . 1 . 2 .]" 1
89 1 10 GLY QA 1 12 VAL H . . 4.620 3.625 3.418 4.023 . 0 0 "[ . 1 . 2 .]" 1
90 1 14 ARG H 1 15 HIS H . . 4.330 3.404 3.072 3.828 . 0 0 "[ . 1 . 2 .]" 1
91 1 13 ASN H 1 14 ARG H . . 4.370 1.920 1.824 2.017 . 0 0 "[ . 1 . 2 .]" 1
92 1 14 ARG H 1 14 ARG HB2 . . 3.940 2.725 2.265 2.946 . 0 0 "[ . 1 . 2 .]" 1
93 1 15 HIS H 1 15 HIS HD2 . . 5.270 5.093 5.074 5.129 . 0 0 "[ . 1 . 2 .]" 1
94 1 14 ARG HA 1 16 GLY H . . 4.070 3.867 3.857 3.873 . 0 0 "[ . 1 . 2 .]" 1
95 1 17 ASP H 1 17 ASP HB3 . . 3.870 3.835 3.771 3.946 0.076 6 0 "[ . 1 . 2 .]" 1
96 1 17 ASP H 1 17 ASP HB2 . . 3.280 2.787 2.659 2.972 . 0 0 "[ . 1 . 2 .]" 1
97 1 14 ARG HA 1 17 ASP H . . 4.980 4.924 4.757 5.127 0.147 6 0 "[ . 1 . 2 .]" 1
98 1 14 ARG HB3 1 17 ASP H . . 4.330 4.221 4.069 4.291 . 0 0 "[ . 1 . 2 .]" 1
99 1 16 GLY H 1 17 ASP H . . 3.570 3.411 3.326 3.505 . 0 0 "[ . 1 . 2 .]" 1
100 1 18 CYS H 1 22 LEU HB2 . . 4.790 4.834 4.746 4.945 0.155 20 0 "[ . 1 . 2 .]" 1
101 1 5 ILE MG 1 18 CYS H . . 5.500 5.410 5.315 5.528 0.028 12 0 "[ . 1 . 2 .]" 1
102 1 17 ASP H 1 18 CYS H . . 3.410 1.858 1.826 1.889 . 0 0 "[ . 1 . 2 .]" 1
103 1 18 CYS H 1 19 CYS H . . 4.720 4.602 4.594 4.620 . 0 0 "[ . 1 . 2 .]" 1
104 1 5 ILE H 1 19 CYS H . . 3.620 3.024 2.929 3.163 . 0 0 "[ . 1 . 2 .]" 1
105 1 4 CYS HB3 1 19 CYS H . . 4.580 4.600 4.542 4.679 0.099 19 0 "[ . 1 . 2 .]" 1
106 1 18 CYS HB3 1 19 CYS H . . 3.460 2.901 2.622 3.008 . 0 0 "[ . 1 . 2 .]" 1
107 1 18 CYS HB2 1 19 CYS H . . 3.850 3.780 3.538 3.865 0.015 20 0 "[ . 1 . 2 .]" 1
108 1 19 CYS H 1 22 LEU HB2 . . 3.870 3.223 3.083 3.296 . 0 0 "[ . 1 . 2 .]" 1
109 1 5 ILE HB 1 19 CYS H . . 3.550 3.437 3.325 3.537 . 0 0 "[ . 1 . 2 .]" 1
110 1 5 ILE HA 1 19 CYS H . . 4.750 4.595 4.557 4.665 . 0 0 "[ . 1 . 2 .]" 1
111 1 18 CYS HA 1 19 CYS H . . 2.870 2.247 2.212 2.348 . 0 0 "[ . 1 . 2 .]" 1
112 1 19 CYS H 1 22 LEU HG . . 3.660 3.837 3.646 3.918 0.258 23 0 "[ . 1 . 2 .]" 1
113 1 19 CYS H 1 22 LEU MD1 . . 3.240 2.060 1.981 2.188 . 0 0 "[ . 1 . 2 .]" 1
114 1 20 GLU H 1 21 GLY H . . 4.510 4.513 4.438 4.550 0.040 8 0 "[ . 1 . 2 .]" 1
115 1 19 CYS H 1 20 GLU H . . 4.720 4.644 4.636 4.648 . 0 0 "[ . 1 . 2 .]" 1
116 1 19 CYS HB2 1 20 GLU H . . 4.020 3.666 3.506 3.886 . 0 0 "[ . 1 . 2 .]" 1
117 1 19 CYS HB3 1 20 GLU H . . 3.060 2.512 2.341 2.650 . 0 0 "[ . 1 . 2 .]" 1
118 1 19 CYS HA 1 20 GLU H . . 3.060 2.375 2.318 2.450 . 0 0 "[ . 1 . 2 .]" 1
119 1 20 GLU H 1 22 LEU MD1 . . 5.280 4.862 4.714 5.132 . 0 0 "[ . 1 . 2 .]" 1
120 1 20 GLU HA 1 21 GLY H . . 2.970 2.149 2.143 2.155 . 0 0 "[ . 1 . 2 .]" 1
121 1 20 GLU HB3 1 21 GLY H . . 4.450 4.286 4.199 4.404 . 0 0 "[ . 1 . 2 .]" 1
122 1 20 GLU HB2 1 21 GLY H . . 4.480 4.249 4.148 4.397 . 0 0 "[ . 1 . 2 .]" 1
123 1 22 LEU H 1 22 LEU MD1 . . 4.340 4.137 4.070 4.243 . 0 0 "[ . 1 . 2 .]" 1
124 1 22 LEU H 1 22 LEU HG . . 4.020 2.945 2.827 3.116 . 0 0 "[ . 1 . 2 .]" 1
125 1 22 LEU H 1 22 LEU HB3 . . 4.070 3.740 3.712 3.769 . 0 0 "[ . 1 . 2 .]" 1
126 1 22 LEU H 1 37 LYS HG3 . . 4.390 3.697 3.380 3.887 . 0 0 "[ . 1 . 2 .]" 1
127 1 22 LEU H 1 22 LEU HB2 . . 3.360 2.590 2.553 2.644 . 0 0 "[ . 1 . 2 .]" 1
128 1 21 GLY H 1 22 LEU H . . 3.200 2.269 2.117 2.357 . 0 0 "[ . 1 . 2 .]" 1
129 1 20 GLU HA 1 22 LEU H . . 3.690 3.435 3.373 3.564 . 0 0 "[ . 1 . 2 .]" 1
130 1 18 CYS HB3 1 22 LEU H . . 4.760 4.483 4.415 4.544 . 0 0 "[ . 1 . 2 .]" 1
131 1 22 LEU HA 1 23 GLU H . . 2.890 2.367 2.252 2.431 . 0 0 "[ . 1 . 2 .]" 1
132 1 23 GLU H 1 36 PRO HA . . 4.200 3.871 3.747 4.020 . 0 0 "[ . 1 . 2 .]" 1
133 1 23 GLU H 1 37 LYS HA . . 4.670 4.864 4.683 5.030 0.360 20 0 "[ . 1 . 2 .]" 1
134 1 22 LEU H 1 23 GLU H . . 4.850 4.496 4.470 4.520 . 0 0 "[ . 1 . 2 .]" 1
135 1 23 GLU H 1 34 CYS HB3 . . 4.520 3.842 3.587 4.063 . 0 0 "[ . 1 . 2 .]" 1
136 1 22 LEU HB3 1 23 GLU H . . 4.500 2.515 2.356 2.815 . 0 0 "[ . 1 . 2 .]" 1
137 1 23 GLU H 1 35 VAL MG2 . . 4.270 3.285 3.240 3.409 . 0 0 "[ . 1 . 2 .]" 1
138 1 22 LEU MD1 1 23 GLU H . . 4.690 4.363 4.236 4.559 . 0 0 "[ . 1 . 2 .]" 1
139 1 22 LEU MD2 1 23 GLU H . . 3.630 3.462 3.301 3.565 . 0 0 "[ . 1 . 2 .]" 1
140 1 23 GLU HA 1 24 CYS H . . 3.210 2.159 2.138 2.173 . 0 0 "[ . 1 . 2 .]" 1
141 1 23 GLU HG3 1 24 CYS H . . 4.720 4.580 4.490 4.679 . 0 0 "[ . 1 . 2 .]" 1
142 1 23 GLU HB3 1 24 CYS H . . 4.400 4.069 3.983 4.197 . 0 0 "[ . 1 . 2 .]" 1
143 1 23 GLU HB2 1 24 CYS H . . 3.730 3.275 3.164 3.506 . 0 0 "[ . 1 . 2 .]" 1
144 1 24 CYS HA 1 25 TRP H . . 3.080 2.154 2.139 2.175 . 0 0 "[ . 1 . 2 .]" 1
145 1 25 TRP H 1 34 CYS HA . . 4.300 3.209 2.916 3.341 . 0 0 "[ . 1 . 2 .]" 1
146 1 25 TRP H 1 35 VAL MG1 . . 4.220 3.434 2.919 3.722 . 0 0 "[ . 1 . 2 .]" 1
147 1 25 TRP H 1 35 VAL MG2 . . 4.010 3.085 2.700 3.336 . 0 0 "[ . 1 . 2 .]" 1
148 1 25 TRP HA 1 26 LYS H . . 2.970 2.213 2.169 2.284 . 0 0 "[ . 1 . 2 .]" 1
149 1 25 TRP HB3 1 26 LYS H . . 4.290 3.979 3.753 4.179 . 0 0 "[ . 1 . 2 .]" 1
150 1 25 TRP HB2 1 26 LYS H . . 4.170 4.096 3.970 4.235 0.065 6 0 "[ . 1 . 2 .]" 1
151 1 25 TRP HD1 1 26 LYS H . . 4.390 4.026 3.199 4.529 0.139 13 0 "[ . 1 . 2 .]" 1
152 1 26 LYS HA 1 27 ARG H . . 3.560 2.275 2.142 2.461 . 0 0 "[ . 1 . 2 .]" 1
153 1 27 ARG H 1 27 ARG HB3 . . 4.190 3.481 2.999 3.854 . 0 0 "[ . 1 . 2 .]" 1
154 1 27 ARG HA 1 28 ARG H . . 3.250 2.292 2.175 2.590 . 0 0 "[ . 1 . 2 .]" 1
155 1 27 ARG H 1 28 ARG H . . 4.610 4.375 4.196 4.544 . 0 0 "[ . 1 . 2 .]" 1
156 1 29 ARG H 1 30 SER H . . 3.720 2.409 2.089 2.752 . 0 0 "[ . 1 . 2 .]" 1
157 1 31 PHE H 1 31 PHE QD . . 4.270 2.479 2.402 2.618 . 0 0 "[ . 1 . 2 .]" 1
158 1 32 GLU HA 1 33 VAL H . . 3.210 2.175 2.151 2.216 . 0 0 "[ . 1 . 2 .]" 1
159 1 25 TRP H 1 33 VAL H . . 4.080 3.130 2.948 3.332 . 0 0 "[ . 1 . 2 .]" 1
160 1 33 VAL HA 1 34 CYS H . . 3.150 2.294 2.241 2.346 . 0 0 "[ . 1 . 2 .]" 1
161 1 9 LYS HA 1 34 CYS H . . 5.500 5.518 5.459 5.545 0.045 8 0 "[ . 1 . 2 .]" 1
162 1 9 LYS H 1 34 CYS H . . 3.840 2.710 2.625 2.758 . 0 0 "[ . 1 . 2 .]" 1
163 1 8 TRP H 1 34 CYS H . . 4.590 3.681 3.501 3.851 . 0 0 "[ . 1 . 2 .]" 1
164 1 33 VAL HB 1 34 CYS H . . 3.290 2.666 2.516 2.826 . 0 0 "[ . 1 . 2 .]" 1
165 1 33 VAL QG 1 34 CYS H . . 3.710 3.279 3.200 3.344 . 0 0 "[ . 1 . 2 .]" 1
166 1 22 LEU MD1 1 34 CYS H . . 4.980 5.278 4.998 5.388 0.408 19 0 "[ . 1 . 2 .]" 1
167 1 23 GLU H 1 35 VAL H . . 3.550 3.358 3.219 3.451 . 0 0 "[ . 1 . 2 .]" 1
168 1 35 VAL H 1 35 VAL HB . . 4.190 3.662 3.639 3.689 . 0 0 "[ . 1 . 2 .]" 1
169 1 35 VAL H 1 35 VAL MG1 . . 3.930 2.552 2.242 2.844 . 0 0 "[ . 1 . 2 .]" 1
170 1 34 CYS HB3 1 35 VAL H . . 4.470 3.819 3.806 3.830 . 0 0 "[ . 1 . 2 .]" 1
171 1 34 CYS HB2 1 35 VAL H . . 4.710 4.504 4.468 4.522 . 0 0 "[ . 1 . 2 .]" 1
172 1 24 CYS HA 1 35 VAL H . . 4.160 3.067 2.932 3.226 . 0 0 "[ . 1 . 2 .]" 1
173 1 34 CYS HA 1 35 VAL H . . 3.040 2.175 2.173 2.178 . 0 0 "[ . 1 . 2 .]" 1
174 1 36 PRO HA 1 37 LYS H . . 3.210 2.157 2.153 2.183 . 0 0 "[ . 1 . 2 .]" 1
175 1 22 LEU HA 1 37 LYS H . . 3.460 2.576 2.405 2.923 . 0 0 "[ . 1 . 2 .]" 1
176 1 23 GLU H 1 37 LYS H . . 4.430 4.060 3.967 4.257 . 0 0 "[ . 1 . 2 .]" 1
177 1 36 PRO HB2 1 37 LYS H . . 4.210 3.502 3.313 3.534 . 0 0 "[ . 1 . 2 .]" 1
178 1 23 GLU HG3 1 37 LYS H . . 4.480 4.674 4.435 4.768 0.288 16 0 "[ . 1 . 2 .]" 1
179 1 36 PRO HB3 1 37 LYS H . . 4.160 3.979 3.856 4.000 . 0 0 "[ . 1 . 2 .]" 1
180 1 37 LYS H 1 37 LYS HG2 . . 3.860 3.443 3.066 3.624 . 0 0 "[ . 1 . 2 .]" 1
181 1 22 LEU MD2 1 37 LYS H . . 3.720 2.916 2.670 3.256 . 0 0 "[ . 1 . 2 .]" 1
182 1 37 LYS HA 1 38 THR H . . 3.220 2.215 2.181 2.244 . 0 0 "[ . 1 . 2 .]" 1
183 1 37 LYS HB3 1 38 THR H . . 4.120 2.971 2.859 3.107 . 0 0 "[ . 1 . 2 .]" 1
184 1 37 LYS HB2 1 38 THR H . . 4.090 4.024 3.877 4.121 0.031 23 0 "[ . 1 . 2 .]" 1
185 1 38 THR H 1 38 THR MG . . 4.250 3.136 2.730 3.486 . 0 0 "[ . 1 . 2 .]" 1
186 1 39 PRO HA 1 40 LYS H . . 3.040 2.268 2.150 2.588 . 0 0 "[ . 1 . 2 .]" 1
187 1 40 LYS H 1 41 THR H . . 4.330 4.333 4.175 4.567 0.237 10 0 "[ . 1 . 2 .]" 1
188 1 40 LYS HA 1 41 THR H . . 3.110 2.149 2.139 2.194 . 0 0 "[ . 1 . 2 .]" 1
189 1 22 LEU H 1 22 LEU MD2 . . 4.140 3.523 3.441 3.621 . 0 0 "[ . 1 . 2 .]" 1
190 1 12 VAL QG 1 13 ASN HD21 . . 4.030 2.860 1.859 3.991 . 0 0 "[ . 1 . 2 .]" 1
191 1 12 VAL QG 1 13 ASN HD22 . . 4.030 3.534 2.845 3.997 . 0 0 "[ . 1 . 2 .]" 1
192 1 7 LYS HD2 1 8 TRP HE1 . . 4.930 4.110 3.942 4.403 . 0 0 "[ . 1 . 2 .]" 1
193 1 17 ASP HB2 1 18 CYS H . . 4.470 3.813 3.705 3.874 . 0 0 "[ . 1 . 2 .]" 1
194 1 6 PRO HG2 1 8 TRP H . . 5.500 5.481 5.350 5.552 0.052 24 0 "[ . 1 . 2 .]" 1
195 1 18 CYS HB2 1 22 LEU H . . 4.630 4.015 3.850 4.119 . 0 0 "[ . 1 . 2 .]" 1
196 1 7 LYS HG3 1 8 TRP HE1 . . 4.570 4.170 4.033 4.510 . 0 0 "[ . 1 . 2 .]" 1
197 1 34 CYS H 1 35 VAL H . . 4.770 4.292 4.273 4.302 . 0 0 "[ . 1 . 2 .]" 1
198 1 6 PRO HA 1 7 LYS H . . 3.040 2.642 2.635 2.655 . 0 0 "[ . 1 . 2 .]" 1
199 1 14 ARG H 1 14 ARG HG3 . . 5.500 3.299 2.402 4.015 . 0 0 "[ . 1 . 2 .]" 1
200 1 37 LYS H 1 37 LYS HG3 . . 4.280 2.211 1.998 2.415 . 0 0 "[ . 1 . 2 .]" 1
201 1 38 THR H 1 38 THR HB . . 3.770 3.561 3.508 3.680 . 0 0 "[ . 1 . 2 .]" 1
202 1 23 GLU H 1 24 CYS H . . 5.180 4.177 4.102 4.209 . 0 0 "[ . 1 . 2 .]" 1
203 1 14 ARG HB3 1 15 HIS HD1 . . 5.500 5.512 5.442 5.536 0.036 20 0 "[ . 1 . 2 .]" 1
204 1 14 ARG HB2 1 15 HIS HD1 . . 5.270 5.132 4.980 5.298 0.028 6 0 "[ . 1 . 2 .]" 1
205 1 12 VAL QG 1 13 ASN H . . 5.030 2.364 1.955 2.519 . 0 0 "[ . 1 . 2 .]" 1
206 1 15 HIS HA 1 17 ASP H . . 5.230 3.985 3.871 4.134 . 0 0 "[ . 1 . 2 .]" 1
207 1 6 PRO HD2 1 7 LYS H . . 5.500 5.362 5.348 5.370 . 0 0 "[ . 1 . 2 .]" 1
208 1 6 PRO HD3 1 7 LYS H . . 5.500 5.382 5.371 5.387 . 0 0 "[ . 1 . 2 .]" 1
209 1 5 ILE MD 1 17 ASP H . . 4.540 3.779 3.477 4.130 . 0 0 "[ . 1 . 2 .]" 1
210 1 5 ILE MD 1 11 CYS H . . 5.050 4.710 4.616 4.819 . 0 0 "[ . 1 . 2 .]" 1
211 1 22 LEU HA 1 37 LYS HG3 . . 3.000 2.553 2.285 3.016 0.016 12 0 "[ . 1 . 2 .]" 1
212 1 20 GLU HA 1 20 GLU HB2 . . 2.600 2.428 2.393 2.480 . 0 0 "[ . 1 . 2 .]" 1
213 1 19 CYS HA 1 19 CYS HB3 . . 2.630 2.477 2.429 2.545 . 0 0 "[ . 1 . 2 .]" 1
214 1 17 ASP HA 1 17 ASP HB3 . . 2.620 2.521 2.381 2.606 . 0 0 "[ . 1 . 2 .]" 1
215 1 14 ARG HA 1 14 ARG HB3 . . 2.700 2.472 2.374 2.606 . 0 0 "[ . 1 . 2 .]" 1
216 1 14 ARG HA 1 14 ARG HG2 . . 2.630 2.411 2.199 2.588 . 0 0 "[ . 1 . 2 .]" 1
217 1 14 ARG HA 1 14 ARG HG3 . . 3.630 3.518 3.423 3.649 0.019 1 0 "[ . 1 . 2 .]" 1
218 1 14 ARG HA 1 14 ARG HD3 . . 3.560 3.737 3.506 3.979 0.419 14 0 "[ . 1 . 2 .]" 1
219 1 14 ARG HA 1 14 ARG HD2 . . 4.170 4.447 4.102 4.805 0.635 15 11 "[- . 1* **+** * ** *]" 1
220 1 14 ARG HB3 1 14 ARG HD2 . . 3.100 2.584 2.158 3.076 . 0 0 "[ . 1 . 2 .]" 1
221 1 14 ARG HB2 1 14 ARG HD2 . . 3.380 2.975 2.766 3.151 . 0 0 "[ . 1 . 2 .]" 1
222 1 14 ARG HB2 1 14 ARG HD3 . . 3.910 3.468 3.058 3.802 . 0 0 "[ . 1 . 2 .]" 1
223 1 14 ARG HB3 1 14 ARG HD3 . . 2.870 2.422 2.039 2.751 . 0 0 "[ . 1 . 2 .]" 1
224 1 12 VAL HA 1 12 VAL QG . . 2.510 2.187 2.138 2.276 . 0 0 "[ . 1 . 2 .]" 1
225 1 12 VAL HA 1 12 VAL HB . . 2.740 2.500 2.459 2.532 . 0 0 "[ . 1 . 2 .]" 1
226 1 11 CYS HA 1 11 CYS HB3 . . 2.500 2.416 2.342 2.468 . 0 0 "[ . 1 . 2 .]" 1
227 1 11 CYS HA 1 11 CYS HB2 . . 2.650 2.494 2.438 2.582 . 0 0 "[ . 1 . 2 .]" 1
228 1 9 LYS HA 1 9 LYS HG2 . . 3.760 3.151 2.268 3.626 . 0 0 "[ . 1 . 2 .]" 1
229 1 9 LYS HA 1 9 LYS HB2 . . 2.780 2.685 2.666 2.742 . 0 0 "[ . 1 . 2 .]" 1
230 1 9 LYS HA 1 9 LYS HG3 . . 3.760 3.049 2.734 3.589 . 0 0 "[ . 1 . 2 .]" 1
231 1 9 LYS HB3 1 9 LYS HE2 . . 5.500 4.813 3.561 5.473 . 0 0 "[ . 1 . 2 .]" 1
232 1 9 LYS HB3 1 9 LYS HE3 . . 5.500 4.339 1.993 5.397 . 0 0 "[ . 1 . 2 .]" 1
233 1 6 PRO HD3 1 9 LYS HB3 . . 5.500 4.578 4.477 4.821 . 0 0 "[ . 1 . 2 .]" 1
234 1 5 ILE HA 1 6 PRO HG3 . . 5.500 4.318 4.315 4.324 . 0 0 "[ . 1 . 2 .]" 1
235 1 5 ILE HA 1 6 PRO HG2 . . 5.500 4.215 4.174 4.248 . 0 0 "[ . 1 . 2 .]" 1
236 1 6 PRO HD2 1 9 LYS HB3 . . 5.500 2.816 2.708 3.066 . 0 0 "[ . 1 . 2 .]" 1
237 1 5 ILE MG 1 22 LEU HB3 . . 5.500 5.475 5.401 5.527 0.027 21 0 "[ . 1 . 2 .]" 1
238 1 5 ILE QG 1 5 ILE MG . . 3.270 2.373 2.325 2.465 . 0 0 "[ . 1 . 2 .]" 1
239 1 5 ILE HA 1 5 ILE MG . . 2.620 2.368 2.321 2.398 . 0 0 "[ . 1 . 2 .]" 1
240 1 5 ILE HA 1 5 ILE QG . . 3.080 2.453 2.426 2.490 . 0 0 "[ . 1 . 2 .]" 1
241 1 5 ILE HB 1 5 ILE MD . . 2.740 2.488 2.412 2.607 . 0 0 "[ . 1 . 2 .]" 1
242 1 5 ILE HA 1 5 ILE MD . . 3.610 3.768 3.665 3.819 0.209 10 0 "[ . 1 . 2 .]" 1
243 1 4 CYS HA 1 4 CYS HB2 . . 2.510 2.430 2.400 2.480 . 0 0 "[ . 1 . 2 .]" 1
244 1 4 CYS HA 1 4 CYS HB3 . . 2.500 2.477 2.427 2.509 0.009 8 0 "[ . 1 . 2 .]" 1
245 1 23 GLU HA 1 23 GLU HB3 . . 2.960 2.356 2.342 2.378 . 0 0 "[ . 1 . 2 .]" 1
246 1 23 GLU HA 1 23 GLU HB2 . . 2.850 2.549 2.522 2.568 . 0 0 "[ . 1 . 2 .]" 1
247 1 23 GLU HA 1 23 GLU HG3 . . 3.790 3.703 3.636 3.790 . 0 0 "[ . 1 . 2 .]" 1
248 1 23 GLU HA 1 23 GLU HG2 . . 3.990 3.755 3.665 3.837 . 0 0 "[ . 1 . 2 .]" 1
249 1 24 CYS HA 1 24 CYS HB2 . . 2.740 2.488 2.441 2.576 . 0 0 "[ . 1 . 2 .]" 1
250 1 25 TRP HA 1 25 TRP HB2 . . 2.770 2.473 2.410 2.556 . 0 0 "[ . 1 . 2 .]" 1
251 1 25 TRP HA 1 25 TRP HE3 . . 2.970 2.721 2.125 3.509 0.539 6 1 "[ .+ 1 . 2 .]" 1
252 1 25 TRP HB3 1 25 TRP HD1 . . 3.430 2.599 2.548 2.741 . 0 0 "[ . 1 . 2 .]" 1
253 1 25 TRP HB2 1 25 TRP HD1 . . 3.790 3.721 3.565 3.855 0.065 24 0 "[ . 1 . 2 .]" 1
254 1 25 TRP HB2 1 25 TRP HE3 . . 3.080 2.750 2.487 3.027 . 0 0 "[ . 1 . 2 .]" 1
255 1 31 PHE QB 1 31 PHE QD . . 2.570 2.124 2.123 2.125 . 0 0 "[ . 1 . 2 .]" 1
256 1 31 PHE HA 1 31 PHE QB . . 2.590 2.182 2.179 2.183 . 0 0 "[ . 1 . 2 .]" 1
257 1 33 VAL HA 1 33 VAL QG . . 2.510 2.292 2.248 2.343 . 0 0 "[ . 1 . 2 .]" 1
258 1 33 VAL HA 1 33 VAL HB . . 2.790 2.487 2.410 2.523 . 0 0 "[ . 1 . 2 .]" 1
259 1 35 VAL HA 1 35 VAL MG1 . . 2.950 2.336 2.206 2.445 . 0 0 "[ . 1 . 2 .]" 1
260 1 35 VAL HA 1 35 VAL HB . . 2.810 2.473 2.392 2.508 . 0 0 "[ . 1 . 2 .]" 1
261 1 37 LYS HA 1 37 LYS HB3 . . 2.680 2.487 2.436 2.538 . 0 0 "[ . 1 . 2 .]" 1
262 1 37 LYS HA 1 37 LYS HG3 . . 3.180 3.023 2.911 3.219 0.039 7 0 "[ . 1 . 2 .]" 1
263 1 37 LYS HA 1 37 LYS HG2 . . 3.040 2.585 2.496 2.702 . 0 0 "[ . 1 . 2 .]" 1
264 1 38 THR HA 1 38 THR HB . . 2.780 2.663 2.653 2.679 . 0 0 "[ . 1 . 2 .]" 1
265 1 38 THR HA 1 38 THR MG . . 2.740 2.130 2.047 2.219 . 0 0 "[ . 1 . 2 .]" 1
266 1 7 LYS HG3 1 22 LEU MD2 . . 5.500 2.923 2.662 3.134 . 0 0 "[ . 1 . 2 .]" 1
267 1 4 CYS HA 1 5 ILE QG . . 3.990 3.473 3.422 3.502 . 0 0 "[ . 1 . 2 .]" 1
268 1 4 CYS HB3 1 19 CYS HA . . 2.880 2.960 2.811 3.186 0.306 24 0 "[ . 1 . 2 .]" 1
269 1 4 CYS HB2 1 19 CYS HB2 . . 4.090 4.109 4.013 4.290 0.200 19 0 "[ . 1 . 2 .]" 1
270 1 5 ILE HA 1 6 PRO HD3 . . 2.450 2.290 2.269 2.325 . 0 0 "[ . 1 . 2 .]" 1
271 1 5 ILE HA 1 6 PRO HD2 . . 2.410 2.027 1.976 2.069 . 0 0 "[ . 1 . 2 .]" 1
272 1 5 ILE HB 1 18 CYS HB3 . . 3.240 3.475 3.179 3.682 0.442 20 0 "[ . 1 . 2 .]" 1
273 1 5 ILE MG 1 6 PRO HD3 . . 3.510 3.479 3.337 3.640 0.130 24 0 "[ . 1 . 2 .]" 1
274 1 5 ILE MG 1 11 CYS HB2 . . 4.780 4.663 4.431 4.816 0.036 22 0 "[ . 1 . 2 .]" 1
275 1 5 ILE MG 1 18 CYS HA . . 3.790 3.684 3.650 3.753 . 0 0 "[ . 1 . 2 .]" 1
276 1 5 ILE MG 1 9 LYS HB3 . . 2.490 1.905 1.873 1.990 . 0 0 "[ . 1 . 2 .]" 1
277 1 5 ILE MG 1 34 CYS HB2 . . 3.180 2.576 2.422 2.878 . 0 0 "[ . 1 . 2 .]" 1
278 1 5 ILE MG 1 11 CYS HB3 . . 3.280 3.230 2.998 3.478 0.198 20 0 "[ . 1 . 2 .]" 1
279 1 5 ILE MD 1 14 ARG HA . . 4.590 4.107 3.885 4.396 . 0 0 "[ . 1 . 2 .]" 1
280 1 5 ILE MD 1 11 CYS HA . . 3.190 2.993 2.837 3.217 0.027 12 0 "[ . 1 . 2 .]" 1
281 1 5 ILE MD 1 18 CYS HA . . 3.800 3.595 3.504 3.672 . 0 0 "[ . 1 . 2 .]" 1
282 1 5 ILE MD 1 6 PRO HD2 . . 4.410 4.498 4.247 4.719 0.309 24 0 "[ . 1 . 2 .]" 1
283 1 5 ILE MD 1 11 CYS HB2 . . 3.380 3.363 3.194 3.551 0.171 14 0 "[ . 1 . 2 .]" 1
284 1 5 ILE MD 1 17 ASP HB3 . . 3.470 3.173 2.812 3.486 0.016 9 0 "[ . 1 . 2 .]" 1
285 1 5 ILE MD 1 14 ARG HD2 . . 2.980 2.871 2.599 2.992 0.012 6 0 "[ . 1 . 2 .]" 1
286 1 5 ILE MD 1 17 ASP HB2 . . 3.040 2.345 1.968 2.906 . 0 0 "[ . 1 . 2 .]" 1
287 1 5 ILE MD 1 14 ARG HB3 . . 2.950 2.171 1.961 2.314 . 0 0 "[ . 1 . 2 .]" 1
288 1 5 ILE MD 1 9 LYS HB3 . . 4.000 3.888 3.545 4.153 0.153 24 0 "[ . 1 . 2 .]" 1
289 1 6 PRO HA 1 7 LYS HB2 . . 4.520 4.522 4.474 4.544 0.024 19 0 "[ . 1 . 2 .]" 1
290 1 5 ILE MG 1 6 PRO HA . . 4.460 4.219 4.139 4.292 . 0 0 "[ . 1 . 2 .]" 1
291 1 6 PRO HA 1 22 LEU MD1 . . 2.980 2.748 2.558 2.880 . 0 0 "[ . 1 . 2 .]" 1
292 1 6 PRO HA 1 22 LEU MD2 . . 4.870 4.732 4.596 4.877 0.007 4 0 "[ . 1 . 2 .]" 1
293 1 35 VAL HB 1 36 PRO HD3 . . 3.470 3.445 3.402 3.514 0.044 17 0 "[ . 1 . 2 .]" 1
294 1 25 TRP HB2 1 35 VAL HB . . 4.650 4.483 4.148 4.627 . 0 0 "[ . 1 . 2 .]" 1
295 1 35 VAL HB 1 36 PRO HD2 . . 2.930 1.994 1.955 2.073 . 0 0 "[ . 1 . 2 .]" 1
296 1 6 PRO HD2 1 9 LYS HG2 . . 3.810 2.648 2.016 3.727 . 0 0 "[ . 1 . 2 .]" 1
297 1 5 ILE MG 1 6 PRO HD2 . . 2.600 2.183 2.008 2.375 . 0 0 "[ . 1 . 2 .]" 1
298 1 7 LYS HD3 1 36 PRO HG3 . . 3.860 3.261 3.191 3.387 . 0 0 "[ . 1 . 2 .]" 1
299 1 9 LYS HA 1 33 VAL QG . . 4.610 4.191 4.037 4.426 . 0 0 "[ . 1 . 2 .]" 1
300 1 6 PRO HD2 1 9 LYS HG3 . . 3.810 3.093 1.984 3.782 . 0 0 "[ . 1 . 2 .]" 1
301 1 5 ILE MG 1 9 LYS HG2 . . 4.110 3.426 2.961 4.132 0.022 10 0 "[ . 1 . 2 .]" 1
302 1 5 ILE MG 1 9 LYS HG3 . . 4.110 3.427 2.862 3.635 . 0 0 "[ . 1 . 2 .]" 1
303 1 5 ILE MG 1 9 LYS HB2 . . 2.680 2.418 2.069 2.597 . 0 0 "[ . 1 . 2 .]" 1
304 1 10 GLY QA 1 31 PHE QD . . 3.120 2.596 2.367 2.782 . 0 0 "[ . 1 . 2 .]" 1
305 1 10 GLY QA 1 33 VAL HB . . 3.670 3.572 3.297 3.797 0.127 8 0 "[ . 1 . 2 .]" 1
306 1 10 GLY QA 1 12 VAL QG . . 4.310 3.391 3.266 3.535 . 0 0 "[ . 1 . 2 .]" 1
307 1 10 GLY QA 1 33 VAL QG . . 2.460 1.914 1.887 1.978 . 0 0 "[ . 1 . 2 .]" 1
308 1 10 GLY QA 1 33 VAL HA . . 2.510 2.323 2.227 2.468 . 0 0 "[ . 1 . 2 .]" 1
309 1 11 CYS HB2 1 24 CYS HB3 . . 4.910 4.360 4.157 4.649 . 0 0 "[ . 1 . 2 .]" 1
310 1 11 CYS HB2 1 14 ARG HB3 . . 4.340 4.650 4.126 4.856 0.516 5 2 "[ + - . 2 .]" 1
311 1 5 ILE MD 1 11 CYS HB3 . . 2.400 2.577 2.059 2.929 0.529 20 3 "[- . 1 . + * .]" 1
312 1 11 CYS HB2 1 15 HIS HA . . 3.350 2.409 2.108 2.639 . 0 0 "[ . 1 . 2 .]" 1
313 1 11 CYS HB3 1 15 HIS HA . . 4.110 3.749 3.540 4.062 . 0 0 "[ . 1 . 2 .]" 1
314 1 12 VAL QG 1 31 PHE QD . . 3.490 3.113 2.911 3.292 . 0 0 "[ . 1 . 2 .]" 1
315 1 12 VAL QG 1 31 PHE QB . . 3.210 2.284 2.101 2.480 . 0 0 "[ . 1 . 2 .]" 1
316 1 12 VAL QG 1 13 ASN HA . . 4.250 3.922 3.715 4.073 . 0 0 "[ . 1 . 2 .]" 1
317 1 11 CYS HA 1 14 ARG HB2 . . 3.420 3.007 2.680 3.407 . 0 0 "[ . 1 . 2 .]" 1
318 1 14 ARG HA 1 17 ASP HB2 . . 3.670 3.817 3.505 4.317 0.647 10 8 "[ - ** **+ . *2 *.]" 1
319 1 14 ARG HB2 1 17 ASP HB2 . . 3.920 3.376 3.079 3.718 . 0 0 "[ . 1 . 2 .]" 1
320 1 15 HIS HA 1 24 CYS HB3 . . 3.170 2.855 2.639 3.066 . 0 0 "[ . 1 . 2 .]" 1
321 1 5 ILE MD 1 15 HIS HA . . 4.710 4.421 4.118 4.756 0.046 17 0 "[ . 1 . 2 .]" 1
322 1 21 GLY QA 1 37 LYS HD3 . . 2.910 2.209 1.979 2.920 0.010 12 0 "[ . 1 . 2 .]" 1
323 1 21 GLY QA 1 37 LYS HG3 . . 3.480 3.469 3.009 3.804 0.324 20 0 "[ . 1 . 2 .]" 1
324 1 14 ARG HB3 1 17 ASP HB3 . . 3.360 3.215 3.130 3.372 0.012 3 0 "[ . 1 . 2 .]" 1
325 1 5 ILE QG 1 17 ASP HB3 . . 3.140 2.751 2.323 3.036 . 0 0 "[ . 1 . 2 .]" 1
326 1 14 ARG HB3 1 17 ASP HB2 . . 3.040 2.025 1.959 2.207 . 0 0 "[ . 1 . 2 .]" 1
327 1 5 ILE QG 1 17 ASP HB2 . . 3.460 2.882 2.399 3.250 . 0 0 "[ . 1 . 2 .]" 1
328 1 18 CYS HA 1 22 LEU HB2 . . 4.000 3.872 3.810 3.999 . 0 0 "[ . 1 . 2 .]" 1
329 1 5 ILE HB 1 18 CYS HA . . 2.400 1.985 1.960 2.011 . 0 0 "[ . 1 . 2 .]" 1
330 1 5 ILE QG 1 18 CYS HA . . 3.350 3.024 2.517 3.211 . 0 0 "[ . 1 . 2 .]" 1
331 1 18 CYS HA 1 22 LEU MD1 . . 3.550 3.398 3.218 3.461 . 0 0 "[ . 1 . 2 .]" 1
332 1 5 ILE HA 1 18 CYS HA . . 4.320 4.316 4.236 4.397 0.077 20 0 "[ . 1 . 2 .]" 1
333 1 18 CYS HB3 1 22 LEU MD2 . . 4.310 4.199 4.166 4.222 . 0 0 "[ . 1 . 2 .]" 1
334 1 18 CYS HB2 1 34 CYS HB3 . . 3.630 3.795 3.577 3.941 0.311 11 0 "[ . 1 . 2 .]" 1
335 1 18 CYS HB2 1 22 LEU HB2 . . 2.630 2.393 2.211 2.542 . 0 0 "[ . 1 . 2 .]" 1
336 1 18 CYS HB2 1 22 LEU MD1 . . 3.530 3.821 3.542 3.969 0.439 20 0 "[ . 1 . 2 .]" 1
337 1 18 CYS HB3 1 34 CYS HA . . 4.460 4.301 4.239 4.358 . 0 0 "[ . 1 . 2 .]" 1
338 1 19 CYS HA 1 20 GLU HA . . 4.440 4.294 4.291 4.296 . 0 0 "[ . 1 . 2 .]" 1
339 1 19 CYS HA 1 20 GLU HB3 . . 4.960 4.874 4.764 4.953 . 0 0 "[ . 1 . 2 .]" 1
340 1 4 CYS HB2 1 19 CYS HA . . 2.500 2.035 1.980 2.213 . 0 0 "[ . 1 . 2 .]" 1
341 1 19 CYS HB2 1 22 LEU MD1 . . 2.590 1.949 1.927 1.991 . 0 0 "[ . 1 . 2 .]" 1
342 1 19 CYS HB2 1 22 LEU HG . . 3.360 2.637 2.595 2.682 . 0 0 "[ . 1 . 2 .]" 1
343 1 19 CYS HB3 1 22 LEU HG . . 3.750 3.928 3.754 4.070 0.320 5 0 "[ . 1 . 2 .]" 1
344 1 4 CYS HB2 1 19 CYS HB3 . . 4.140 3.848 3.701 4.013 . 0 0 "[ . 1 . 2 .]" 1
345 1 19 CYS HB3 1 20 GLU HB3 . . 4.390 4.192 4.084 4.279 . 0 0 "[ . 1 . 2 .]" 1
346 1 21 GLY QA 1 22 LEU HG . . 4.630 3.964 3.887 4.027 . 0 0 "[ . 1 . 2 .]" 1
347 1 21 GLY QA 1 22 LEU MD2 . . 3.860 3.646 3.546 3.719 . 0 0 "[ . 1 . 2 .]" 1
348 1 18 CYS HB2 1 22 LEU HA . . 4.760 4.708 4.625 4.847 0.087 20 0 "[ . 1 . 2 .]" 1
349 1 22 LEU HA 1 37 LYS HD3 . . 4.640 4.382 4.059 4.693 0.053 7 0 "[ . 1 . 2 .]" 1
350 1 22 LEU HA 1 22 LEU HB3 . . 2.660 2.454 2.427 2.489 . 0 0 "[ . 1 . 2 .]" 1
351 1 22 LEU HA 1 22 LEU MD1 . . 3.840 3.812 3.781 3.831 . 0 0 "[ . 1 . 2 .]" 1
352 1 22 LEU HA 1 22 LEU MD2 . . 2.520 2.023 1.989 2.055 . 0 0 "[ . 1 . 2 .]" 1
353 1 22 LEU MD2 1 36 PRO HA . . 2.440 1.950 1.900 2.038 . 0 0 "[ . 1 . 2 .]" 1
354 1 22 LEU HB3 1 22 LEU HG . . 3.010 3.014 3.010 3.016 0.006 9 0 "[ . 1 . 2 .]" 1
355 1 22 LEU HB2 1 22 LEU HG . . 2.760 2.397 2.375 2.409 . 0 0 "[ . 1 . 2 .]" 1
356 1 22 LEU HB2 1 22 LEU MD1 . . 2.650 2.400 2.323 2.441 . 0 0 "[ . 1 . 2 .]" 1
357 1 22 LEU HB2 1 22 LEU MD2 . . 3.240 3.190 3.185 3.192 . 0 0 "[ . 1 . 2 .]" 1
358 1 22 LEU HB3 1 22 LEU MD1 . . 2.640 2.290 2.254 2.351 . 0 0 "[ . 1 . 2 .]" 1
359 1 22 LEU HB3 1 22 LEU MD2 . . 2.840 2.438 2.420 2.463 . 0 0 "[ . 1 . 2 .]" 1
360 1 22 LEU MD2 1 36 PRO HB2 . . 4.100 3.801 3.706 3.927 . 0 0 "[ . 1 . 2 .]" 1
361 1 18 CYS HB3 1 22 LEU HB2 . . 2.550 2.016 1.990 2.080 . 0 0 "[ . 1 . 2 .]" 1
362 1 18 CYS HB2 1 22 LEU HB3 . . 3.030 3.246 3.050 3.392 0.362 20 0 "[ . 1 . 2 .]" 1
363 1 18 CYS HB3 1 22 LEU HB3 . . 2.620 2.306 2.246 2.345 . 0 0 "[ . 1 . 2 .]" 1
364 1 18 CYS HB3 1 22 LEU MD1 . . 2.710 2.547 2.171 2.715 0.005 24 0 "[ . 1 . 2 .]" 1
365 1 7 LYS HA 1 22 LEU MD1 . . 2.890 2.681 2.268 2.945 0.055 10 0 "[ . 1 . 2 .]" 1
366 1 22 LEU MD2 1 36 PRO HB3 . . 5.500 2.841 2.734 2.994 . 0 0 "[ . 1 . 2 .]" 1
367 1 19 CYS HB2 1 22 LEU MD2 . . 3.870 3.845 3.793 3.887 0.017 4 0 "[ . 1 . 2 .]" 1
368 1 22 LEU MD2 1 36 PRO HD3 . . 3.860 3.584 3.308 3.865 0.005 19 0 "[ . 1 . 2 .]" 1
369 1 7 LYS HA 1 22 LEU MD2 . . 3.410 3.218 3.066 3.330 . 0 0 "[ . 1 . 2 .]" 1
370 1 19 CYS HB3 1 22 LEU MD1 . . 3.650 3.470 3.427 3.516 . 0 0 "[ . 1 . 2 .]" 1
371 1 23 GLU HG3 1 35 VAL MG2 . . 3.120 1.994 1.950 2.068 . 0 0 "[ . 1 . 2 .]" 1
372 1 23 GLU HG2 1 35 VAL MG2 . . 3.490 3.216 3.050 3.433 . 0 0 "[ . 1 . 2 .]" 1
373 1 23 GLU HG3 1 37 LYS HA . . 3.690 3.767 3.601 3.897 0.207 3 0 "[ . 1 . 2 .]" 1
374 1 24 CYS HA 1 34 CYS HA . . 2.400 2.004 1.981 2.060 . 0 0 "[ . 1 . 2 .]" 1
375 1 24 CYS HA 1 35 VAL MG2 . . 3.940 3.810 3.696 4.168 0.228 8 0 "[ . 1 . 2 .]" 1
376 1 15 HIS HA 1 24 CYS HB2 . . 2.940 2.118 1.982 2.274 . 0 0 "[ . 1 . 2 .]" 1
377 1 24 CYS HB2 1 34 CYS HA . . 4.080 3.851 3.738 3.952 . 0 0 "[ . 1 . 2 .]" 1
378 1 11 CYS HB2 1 24 CYS HB2 . . 3.840 3.187 2.893 3.703 . 0 0 "[ . 1 . 2 .]" 1
379 1 25 TRP HA 1 35 VAL MG2 . . 4.050 3.845 3.723 4.057 0.007 6 0 "[ . 1 . 2 .]" 1
380 1 25 TRP HB3 1 35 VAL MG2 . . 2.870 2.444 2.248 2.982 0.112 20 0 "[ . 1 . 2 .]" 1
381 1 25 TRP HB2 1 35 VAL MG2 . . 2.700 1.937 1.882 2.054 . 0 0 "[ . 1 . 2 .]" 1
382 1 25 TRP HB2 1 35 VAL MG1 . . 3.220 3.049 2.415 3.234 0.014 21 0 "[ . 1 . 2 .]" 1
383 1 12 VAL QG 1 31 PHE HA . . 3.880 3.821 3.621 3.958 0.078 3 0 "[ . 1 . 2 .]" 1
384 1 31 PHE HA 1 33 VAL QG . . 4.840 4.635 4.558 4.756 . 0 0 "[ . 1 . 2 .]" 1
385 1 31 PHE QD 1 33 VAL HA . . 4.260 4.035 3.890 4.200 . 0 0 "[ . 1 . 2 .]" 1
386 1 31 PHE QD 1 33 VAL QG . . 2.710 2.125 1.992 2.326 . 0 0 "[ . 1 . 2 .]" 1
387 1 31 PHE QE 1 33 VAL QG . . 3.370 2.010 1.937 2.132 . 0 0 "[ . 1 . 2 .]" 1
388 1 31 PHE QB 1 33 VAL QG . . 4.110 3.834 3.701 3.899 . 0 0 "[ . 1 . 2 .]" 1
389 1 34 CYS HA 1 35 VAL MG2 . . 3.780 3.754 3.672 3.936 0.156 20 0 "[ . 1 . 2 .]" 1
390 1 34 CYS HA 1 34 CYS HB3 . . 2.690 2.559 2.512 2.581 . 0 0 "[ . 1 . 2 .]" 1
391 1 24 CYS HA 1 34 CYS HB3 . . 4.340 4.281 4.201 4.335 . 0 0 "[ . 1 . 2 .]" 1
392 1 22 LEU HB2 1 34 CYS HB3 . . 3.580 3.602 3.384 3.761 0.181 23 0 "[ . 1 . 2 .]" 1
393 1 22 LEU MD1 1 34 CYS HB2 . . 3.080 3.356 3.061 3.470 0.390 15 0 "[ . 1 . 2 .]" 1
394 1 22 LEU HB3 1 34 CYS HB3 . . 2.690 2.500 2.180 2.667 . 0 0 "[ . 1 . 2 .]" 1
395 1 22 LEU MD1 1 34 CYS HB3 . . 2.740 2.680 2.532 2.811 0.071 8 0 "[ . 1 . 2 .]" 1
396 1 22 LEU MD2 1 34 CYS HB3 . . 3.920 3.907 3.666 4.023 0.103 14 0 "[ . 1 . 2 .]" 1
397 1 35 VAL HA 1 36 PRO HD3 . . 3.040 2.292 2.278 2.300 . 0 0 "[ . 1 . 2 .]" 1
398 1 35 VAL HA 1 36 PRO HD2 . . 3.520 2.378 2.340 2.403 . 0 0 "[ . 1 . 2 .]" 1
399 1 35 VAL MG1 1 36 PRO HD3 . . 3.890 3.818 3.699 4.036 0.146 20 0 "[ . 1 . 2 .]" 1
400 1 25 TRP HB3 1 35 VAL MG1 . . 2.970 2.246 1.947 2.561 . 0 0 "[ . 1 . 2 .]" 1
401 1 25 TRP HD1 1 35 VAL MG1 . . 3.530 3.332 2.941 3.932 0.402 6 0 "[ . 1 . 2 .]" 1
402 1 25 TRP HD1 1 35 VAL MG2 . . 4.300 4.163 3.886 4.651 0.351 24 0 "[ . 1 . 2 .]" 1
403 1 25 TRP HE3 1 35 VAL MG2 . . 4.120 3.785 2.906 4.122 0.002 2 0 "[ . 1 . 2 .]" 1
404 1 22 LEU HA 1 36 PRO HA . . 2.970 2.611 2.491 2.772 . 0 0 "[ . 1 . 2 .]" 1
405 1 22 LEU MD1 1 36 PRO HA . . 4.510 4.354 4.258 4.528 0.018 12 0 "[ . 1 . 2 .]" 1
406 1 7 LYS HG3 1 36 PRO HB3 . . 3.280 3.038 2.864 3.296 0.016 2 0 "[ . 1 . 2 .]" 1
407 1 7 LYS HG3 1 36 PRO HG3 . . 3.640 3.257 3.114 3.474 . 0 0 "[ . 1 . 2 .]" 1
408 1 7 LYS HD2 1 36 PRO HG2 . . 4.060 3.799 3.739 3.868 . 0 0 "[ . 1 . 2 .]" 1
409 1 7 LYS HD2 1 36 PRO HG3 . . 3.350 2.059 1.993 2.127 . 0 0 "[ . 1 . 2 .]" 1
410 1 35 VAL HA 1 36 PRO HG2 . . 4.520 4.495 4.463 4.516 . 0 0 "[ . 1 . 2 .]" 1
411 1 35 VAL HA 1 36 PRO HG3 . . 4.540 4.459 4.437 4.474 . 0 0 "[ . 1 . 2 .]" 1
412 1 23 GLU HG2 1 37 LYS HB3 . . 4.070 4.006 3.874 4.079 0.009 3 0 "[ . 1 . 2 .]" 1
413 1 22 LEU HA 1 37 LYS HG2 . . 4.390 4.046 3.885 4.175 . 0 0 "[ . 1 . 2 .]" 1
414 1 38 THR HB 1 39 PRO HD2 . . 2.930 2.019 2.000 2.054 . 0 0 "[ . 1 . 2 .]" 1
415 1 38 THR HA 1 39 PRO HD2 . . 2.580 2.489 2.488 2.490 . 0 0 "[ . 1 . 2 .]" 1
416 1 38 THR HA 1 39 PRO HD3 . . 2.400 2.339 2.338 2.340 . 0 0 "[ . 1 . 2 .]" 1
417 1 38 THR MG 1 39 PRO HD3 . . 3.160 3.111 3.050 3.153 . 0 0 "[ . 1 . 2 .]" 1
418 1 38 THR MG 1 39 PRO HD2 . . 2.870 2.353 2.267 2.446 . 0 0 "[ . 1 . 2 .]" 1
419 1 23 GLU HB2 1 37 LYS HG3 . . 5.500 4.939 4.576 5.509 0.009 18 0 "[ . 1 . 2 .]" 1
420 1 23 GLU HG2 1 37 LYS HG3 . . 3.220 2.495 2.137 3.073 . 0 0 "[ . 1 . 2 .]" 1
421 1 23 GLU HG2 1 37 LYS HG2 . . 3.270 2.078 1.995 2.234 . 0 0 "[ . 1 . 2 .]" 1
422 1 23 GLU HG2 1 37 LYS HB2 . . 4.620 4.316 4.227 4.428 . 0 0 "[ . 1 . 2 .]" 1
423 1 23 GLU HB3 1 37 LYS HD3 . . 4.710 4.642 3.941 5.149 0.439 8 0 "[ . 1 . 2 .]" 1
424 1 23 GLU HG2 1 37 LYS HD3 . . 5.120 4.555 4.271 4.755 . 0 0 "[ . 1 . 2 .]" 1
425 1 23 GLU HG2 1 37 LYS HA . . 2.760 2.627 2.406 2.757 . 0 0 "[ . 1 . 2 .]" 1
426 1 35 VAL MG2 1 37 LYS HA . . 4.250 4.150 3.892 4.257 0.007 9 0 "[ . 1 . 2 .]" 1
427 1 18 CYS HB3 1 22 LEU HG . . 3.930 4.053 3.939 4.119 0.189 23 0 "[ . 1 . 2 .]" 1
428 1 22 LEU HA 1 22 LEU HG . . 3.360 3.261 3.233 3.296 . 0 0 "[ . 1 . 2 .]" 1
429 1 41 THR HA 1 41 THR MG . . 3.400 2.459 2.082 3.197 . 0 0 "[ . 1 . 2 .]" 1
430 1 5 ILE QG 1 6 PRO HD3 . . 4.850 4.446 4.379 4.512 . 0 0 "[ . 1 . 2 .]" 1
431 1 5 ILE QG 1 6 PRO HD2 . . 4.260 3.799 3.700 3.933 . 0 0 "[ . 1 . 2 .]" 1
432 1 31 PHE HZ 1 33 VAL QG . . 5.500 3.644 3.507 3.829 . 0 0 "[ . 1 . 2 .]" 1
433 1 15 HIS HD2 1 24 CYS HB2 . . 4.530 4.619 4.137 5.315 0.785 17 1 "[ . 1 . + 2 .]" 1
434 1 22 LEU MD2 1 35 VAL HA . . 3.930 4.024 3.588 4.289 0.359 19 0 "[ . 1 . 2 .]" 1
435 1 12 VAL QG 1 32 GLU HG3 . . 4.230 3.333 2.818 4.103 . 0 0 "[ . 1 . 2 .]" 1
436 1 12 VAL QG 1 32 GLU HG2 . . 4.230 4.016 2.780 4.212 . 0 0 "[ . 1 . 2 .]" 1
437 1 5 ILE QG 1 14 ARG HD2 . . 4.180 3.661 3.311 3.884 . 0 0 "[ . 1 . 2 .]" 1
438 1 5 ILE HB 1 11 CYS HB3 . . 4.500 4.555 4.322 4.761 0.261 16 0 "[ . 1 . 2 .]" 1
439 1 13 ASN HB2 1 14 ARG HG3 . . 5.010 4.004 3.606 4.755 . 0 0 "[ . 1 . 2 .]" 1
440 1 13 ASN HB3 1 14 ARG HG3 . . 5.010 4.515 3.829 5.049 0.039 18 0 "[ . 1 . 2 .]" 1
441 1 14 ARG HG2 1 17 ASP HB2 . . 4.250 4.511 3.957 4.782 0.532 10 2 "[ - + . 2 .]" 1
442 1 1 SER HA 1 1 SER QB . . 2.330 2.256 2.172 2.347 0.017 14 0 "[ . 1 . 2 .]" 1
443 1 1 SER QB 1 2 GLU H . . 4.190 3.511 2.451 4.046 . 0 0 "[ . 1 . 2 .]" 1
444 1 2 GLU H 1 2 GLU QB . . 3.660 2.484 2.236 2.816 . 0 0 "[ . 1 . 2 .]" 1
445 1 2 GLU H 1 2 GLU QG . . 4.480 3.479 2.302 4.279 . 0 0 "[ . 1 . 2 .]" 1
446 1 2 GLU HA 1 2 GLU QB . . 2.570 2.420 2.315 2.492 . 0 0 "[ . 1 . 2 .]" 1
447 1 2 GLU HA 1 2 GLU QG . . 3.000 2.431 2.202 2.898 . 0 0 "[ . 1 . 2 .]" 1
448 1 2 GLU QB 1 3 ASP H . . 4.050 3.436 2.096 3.948 . 0 0 "[ . 1 . 2 .]" 1
449 1 3 ASP H 1 3 ASP QB . . 3.410 2.530 2.189 3.139 . 0 0 "[ . 1 . 2 .]" 1
450 1 3 ASP QB 1 4 CYS H . . 3.960 3.460 2.303 3.953 . 0 0 "[ . 1 . 2 .]" 1
451 1 5 ILE HA 1 9 LYS QG . . 4.020 3.834 3.676 3.995 . 0 0 "[ . 1 . 2 .]" 1
452 1 5 ILE MG 1 9 LYS QG . . 3.460 2.946 2.790 3.101 . 0 0 "[ . 1 . 2 .]" 1
453 1 6 PRO QB 1 7 LYS H . . 2.790 2.039 2.014 2.053 . 0 0 "[ . 1 . 2 .]" 1
454 1 6 PRO HG2 1 9 LYS QG . . 2.880 2.199 1.980 2.357 . 0 0 "[ . 1 . 2 .]" 1
455 1 6 PRO HG3 1 9 LYS QG . . 3.420 2.695 2.514 2.804 . 0 0 "[ . 1 . 2 .]" 1
456 1 6 PRO HG3 1 9 LYS QE . . 5.340 2.849 1.966 4.524 . 0 0 "[ . 1 . 2 .]" 1
457 1 6 PRO HD2 1 9 LYS QG . . 2.930 2.078 1.974 2.177 . 0 0 "[ . 1 . 2 .]" 1
458 1 6 PRO HD2 1 9 LYS QD . . 4.030 3.742 3.515 4.006 . 0 0 "[ . 1 . 2 .]" 1
459 1 6 PRO HD3 1 9 LYS QG . . 3.250 3.210 3.111 3.294 0.044 4 0 "[ . 1 . 2 .]" 1
460 1 7 LYS H 1 7 LYS QE . . 5.050 4.519 4.279 4.853 . 0 0 "[ . 1 . 2 .]" 1
461 1 7 LYS HB2 1 7 LYS QE . . 3.680 3.124 2.857 3.486 . 0 0 "[ . 1 . 2 .]" 1
462 1 7 LYS HB3 1 7 LYS QE . . 3.100 2.149 2.013 2.296 . 0 0 "[ . 1 . 2 .]" 1
463 1 7 LYS QE 1 7 LYS HG2 . . 3.110 2.303 2.257 2.343 . 0 0 "[ . 1 . 2 .]" 1
464 1 7 LYS QE 1 7 LYS HG3 . . 3.410 3.325 3.302 3.361 . 0 0 "[ . 1 . 2 .]" 1
465 1 7 LYS QE 1 8 TRP HE1 . . 5.090 4.608 4.405 4.731 . 0 0 "[ . 1 . 2 .]" 1
466 1 7 LYS QE 1 8 TRP HZ2 . . 4.120 3.743 3.231 4.054 . 0 0 "[ . 1 . 2 .]" 1
467 1 9 LYS HA 1 9 LYS QG . . 2.910 2.533 2.244 2.693 . 0 0 "[ . 1 . 2 .]" 1
468 1 9 LYS HA 1 9 LYS QD . . 2.760 2.265 1.948 2.736 . 0 0 "[ . 1 . 2 .]" 1
469 1 12 VAL HA 1 32 GLU QB . . 3.290 2.421 2.064 2.884 . 0 0 "[ . 1 . 2 .]" 1
470 1 12 VAL HA 1 32 GLU QG . . 3.910 3.170 2.468 3.915 0.005 2 0 "[ . 1 . 2 .]" 1
471 1 12 VAL QG 1 32 GLU QB . . 3.240 2.666 2.261 3.090 . 0 0 "[ . 1 . 2 .]" 1
472 1 12 VAL QG 1 13 ASN QB . . 2.910 2.772 2.485 2.906 . 0 0 "[ . 1 . 2 .]" 1
473 1 13 ASN HA 1 13 ASN QB . . 2.540 2.389 2.174 2.499 . 0 0 "[ . 1 . 2 .]" 1
474 1 13 ASN QB 1 13 ASN QD . . 2.890 2.175 2.063 2.527 . 0 0 "[ . 1 . 2 .]" 1
475 1 13 ASN QB 1 14 ARG H . . 4.270 3.403 2.609 3.971 . 0 0 "[ . 1 . 2 .]" 1
476 1 13 ASN QB 1 14 ARG HG3 . . 4.280 3.732 3.370 4.350 0.070 21 0 "[ . 1 . 2 .]" 1
477 1 15 HIS H 1 15 HIS QB . . 3.400 2.373 2.350 2.397 . 0 0 "[ . 1 . 2 .]" 1
478 1 15 HIS HA 1 15 HIS QB . . 2.540 2.395 2.384 2.405 . 0 0 "[ . 1 . 2 .]" 1
479 1 15 HIS QB 1 15 HIS HD2 . . 3.230 2.630 2.625 2.642 . 0 0 "[ . 1 . 2 .]" 1
480 1 15 HIS QB 1 16 GLY H . . 3.730 2.373 2.363 2.383 . 0 0 "[ . 1 . 2 .]" 1
481 1 15 HIS QB 1 24 CYS HB2 . . 5.340 3.256 2.938 3.649 . 0 0 "[ . 1 . 2 .]" 1
482 1 15 HIS QB 1 24 CYS HB3 . . 3.640 2.615 2.405 2.903 . 0 0 "[ . 1 . 2 .]" 1
483 1 20 GLU H 1 20 GLU QG . . 4.560 3.979 3.959 4.043 . 0 0 "[ . 1 . 2 .]" 1
484 1 20 GLU HA 1 20 GLU QG . . 2.850 2.558 2.383 2.874 0.024 14 0 "[ . 1 . 2 .]" 1
485 1 20 GLU QG 1 21 GLY H . . 3.920 2.874 2.527 3.137 . 0 0 "[ . 1 . 2 .]" 1
486 1 20 GLU QG 1 21 GLY QA . . 3.970 3.247 3.182 3.446 . 0 0 "[ . 1 . 2 .]" 1
487 1 21 GLY QA 1 37 LYS QE . . 3.700 3.366 1.976 4.026 0.326 10 0 "[ . 1 . 2 .]" 1
488 1 25 TRP HE1 1 27 ARG QG . . 4.980 3.694 2.370 5.147 0.167 15 0 "[ . 1 . 2 .]" 1
489 1 25 TRP HE1 1 27 ARG QD . . 5.340 3.546 1.988 5.314 . 0 0 "[ . 1 . 2 .]" 1
490 1 26 LYS H 1 26 LYS QB . . 3.180 2.509 2.232 2.939 . 0 0 "[ . 1 . 2 .]" 1
491 1 26 LYS H 1 26 LYS QG . . 3.890 2.840 2.010 3.924 0.034 24 0 "[ . 1 . 2 .]" 1
492 1 26 LYS HA 1 26 LYS QE . . 5.340 4.512 3.677 5.342 0.002 7 0 "[ . 1 . 2 .]" 1
493 1 26 LYS QB 1 27 ARG H . . 3.810 3.007 2.283 3.909 0.099 24 0 "[ . 1 . 2 .]" 1
494 1 27 ARG H 1 27 ARG QB . . 3.650 2.648 2.270 2.944 . 0 0 "[ . 1 . 2 .]" 1
495 1 27 ARG H 1 27 ARG QD . . 5.340 4.638 3.349 5.143 . 0 0 "[ . 1 . 2 .]" 1
496 1 27 ARG QB 1 27 ARG HE . . 4.530 3.217 2.112 4.357 . 0 0 "[ . 1 . 2 .]" 1
497 1 27 ARG QB 1 28 ARG H . . 3.510 2.974 2.038 3.512 0.002 15 0 "[ . 1 . 2 .]" 1
498 1 27 ARG QG 1 28 ARG H . . 4.870 3.162 1.948 4.331 . 0 0 "[ . 1 . 2 .]" 1
499 1 28 ARG H 1 28 ARG QD . . 5.340 4.403 4.061 4.772 . 0 0 "[ . 1 . 2 .]" 1
500 1 29 ARG H 1 29 ARG QB . . 3.000 2.246 2.152 2.312 . 0 0 "[ . 1 . 2 .]" 1
501 1 29 ARG H 1 29 ARG QG . . 3.260 3.115 2.637 4.093 0.833 8 4 "[ . +*1 . -2 *.]" 1
502 1 29 ARG H 1 29 ARG QD . . 5.040 3.993 1.991 4.577 . 0 0 "[ . 1 . 2 .]" 1
503 1 29 ARG HA 1 29 ARG QG . . 2.540 2.458 2.289 2.534 . 0 0 "[ . 1 . 2 .]" 1
504 1 29 ARG HA 1 29 ARG QD . . 3.180 2.468 2.166 3.040 . 0 0 "[ . 1 . 2 .]" 1
505 1 29 ARG QB 1 29 ARG QD . . 2.880 2.265 2.051 2.573 . 0 0 "[ . 1 . 2 .]" 1
506 1 29 ARG QB 1 30 SER H . . 4.330 2.866 2.502 3.255 . 0 0 "[ . 1 . 2 .]" 1
507 1 29 ARG QG 1 30 SER H . . 4.840 4.386 4.014 4.657 . 0 0 "[ . 1 . 2 .]" 1
508 1 30 SER HA 1 30 SER QB . . 2.590 2.339 2.173 2.488 . 0 0 "[ . 1 . 2 .]" 1
509 1 30 SER QB 1 31 PHE H . . 3.960 2.669 1.925 3.521 . 0 0 "[ . 1 . 2 .]" 1
510 1 37 LYS HA 1 37 LYS QE . . 4.660 4.154 3.971 4.370 . 0 0 "[ . 1 . 2 .]" 1
511 1 37 LYS HB2 1 37 LYS QE . . 3.260 2.897 2.062 3.573 0.313 25 0 "[ . 1 . 2 .]" 1
512 1 37 LYS HB3 1 37 LYS QE . . 3.280 2.412 2.013 2.773 . 0 0 "[ . 1 . 2 .]" 1
513 1 37 LYS QE 1 37 LYS HG3 . . 2.830 3.082 2.400 3.486 0.656 23 5 "[ . * 1 * - + *]" 1
514 1 38 THR HA 1 39 PRO QG . . 4.480 4.060 4.059 4.060 . 0 0 "[ . 1 . 2 .]" 1
515 1 40 LYS H 1 40 LYS QG . . 4.330 3.635 2.306 4.172 . 0 0 "[ . 1 . 2 .]" 1
516 1 40 LYS HA 1 40 LYS QB . . 2.610 2.428 2.345 2.495 . 0 0 "[ . 1 . 2 .]" 1
517 1 40 LYS HA 1 40 LYS QG . . 3.570 2.547 2.189 2.892 . 0 0 "[ . 1 . 2 .]" 1
518 1 40 LYS HA 1 40 LYS QD . . 3.430 2.542 2.019 3.248 . 0 0 "[ . 1 . 2 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 149
_Distance_constraint_stats_list.Viol_total 367.452
_Distance_constraint_stats_list.Viol_max 0.129
_Distance_constraint_stats_list.Viol_rms 0.0532
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0653
_Distance_constraint_stats_list.Viol_average_violations_only 0.0986
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 CYS 3.752 0.114 25 0 "[ . 1 . 2 .]"
1 11 CYS 5.225 0.116 20 0 "[ . 1 . 2 .]"
1 18 CYS 5.721 0.129 20 0 "[ . 1 . 2 .]"
1 19 CYS 3.752 0.114 25 0 "[ . 1 . 2 .]"
1 24 CYS 5.225 0.116 20 0 "[ . 1 . 2 .]"
1 34 CYS 5.721 0.129 20 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 4 CYS SG 1 19 CYS SG . . 2.000 1.995 1.987 2.002 0.002 24 0 "[ . 1 . 2 .]" 2
2 1 4 CYS SG 1 19 CYS CB . . 3.000 3.107 3.101 3.114 0.114 25 0 "[ . 1 . 2 .]" 2
3 1 4 CYS CB 1 19 CYS SG . . 3.000 3.042 2.995 3.102 0.102 12 0 "[ . 1 . 2 .]" 2
4 1 11 CYS SG 1 24 CYS SG . . 2.000 1.994 1.983 2.001 0.001 6 0 "[ . 1 . 2 .]" 2
5 1 11 CYS SG 1 24 CYS CB . . 3.000 3.106 3.103 3.112 0.112 20 0 "[ . 1 . 2 .]" 2
6 1 11 CYS CB 1 24 CYS SG . . 3.000 3.103 3.025 3.116 0.116 20 0 "[ . 1 . 2 .]" 2
7 1 18 CYS SG 1 34 CYS SG . . 2.000 1.989 1.973 1.999 . 0 0 "[ . 1 . 2 .]" 2
8 1 18 CYS SG 1 34 CYS CB . . 3.000 3.117 3.109 3.129 0.129 20 0 "[ . 1 . 2 .]" 2
9 1 18 CYS CB 1 34 CYS SG . . 3.000 3.112 3.097 3.118 0.118 8 0 "[ . 1 . 2 .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 20
_Distance_constraint_stats_list.Viol_count 500
_Distance_constraint_stats_list.Viol_total 3142.878
_Distance_constraint_stats_list.Viol_max 0.526
_Distance_constraint_stats_list.Viol_rms 0.1496
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2514
_Distance_constraint_stats_list.Viol_average_violations_only 0.2514
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 ILE 24.989 0.493 7 0 "[ . 1 . 2 .]"
1 8 TRP 10.149 0.382 6 0 "[ . 1 . 2 .]"
1 11 CYS 4.280 0.239 8 0 "[ . 1 . 2 .]"
1 17 ASP 10.036 0.493 7 0 "[ . 1 . 2 .]"
1 19 CYS 32.898 0.526 7 11 "[****- + 1 * . * *** .]"
1 21 GLY 13.959 0.519 12 6 "[ * *. * 1 + . * 2- .]"
1 22 LEU 17.945 0.526 7 11 "[****- + 1 * . * *** .]"
1 23 GLU 18.044 0.514 2 6 "[ + *. - 1 * . * 2* .]"
1 25 TRP 36.350 0.522 20 20 "[* **.*** ** **** **+****-]"
1 32 GLU 4.280 0.239 8 0 "[ . 1 . 2 .]"
1 33 VAL 36.350 0.522 20 20 "[* **.*** ** **** **+****-]"
1 34 CYS 10.149 0.382 6 0 "[ . 1 . 2 .]"
1 35 VAL 18.044 0.514 2 6 "[ + *. - 1 * . * 2* .]"
1 37 LYS 13.959 0.519 12 6 "[ * *. * 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 5 ILE O 1 19 CYS H . . 1.700 2.013 1.959 2.038 0.338 17 0 "[ . 1 . 2 .]" 3
2 1 5 ILE O 1 19 CYS N . . 2.700 2.985 2.913 3.018 0.318 17 0 "[ . 1 . 2 .]" 3
3 1 5 ILE H 1 17 ASP O . . 1.700 1.928 1.795 2.193 0.493 7 0 "[ . 1 . 2 .]" 3
4 1 5 ILE N 1 17 ASP O . . 2.700 2.874 2.740 3.140 0.440 7 0 "[ . 1 . 2 .]" 3
5 1 8 TRP H 1 34 CYS O . . 1.700 1.916 1.795 2.082 0.382 6 0 "[ . 1 . 2 .]" 3
6 1 8 TRP N 1 34 CYS O . . 2.700 2.890 2.759 3.056 0.356 6 0 "[ . 1 . 2 .]" 3
7 1 11 CYS H 1 32 GLU O . . 1.700 1.825 1.783 1.939 0.239 8 0 "[ . 1 . 2 .]" 3
8 1 11 CYS N 1 32 GLU O . . 2.700 2.746 2.730 2.872 0.172 8 0 "[ . 1 . 2 .]" 3
9 1 19 CYS O 1 22 LEU H . . 1.700 2.189 2.100 2.226 0.526 7 11 "[****- + 1 * . * *** .]" 3
10 1 19 CYS O 1 22 LEU N . . 2.700 2.929 2.887 3.004 0.304 23 0 "[ . 1 . 2 .]" 3
11 1 23 GLU O 1 35 VAL H . . 1.700 2.051 1.943 2.214 0.514 2 6 "[ + *. - 1 * . * 2* .]" 3
12 1 23 GLU O 1 35 VAL N . . 2.700 2.862 2.735 3.107 0.407 2 0 "[ . 1 . 2 .]" 3
13 1 23 GLU H 1 35 VAL O . . 1.700 1.841 1.777 1.943 0.243 10 0 "[ . 1 . 2 .]" 3
14 1 23 GLU N 1 35 VAL O . . 2.700 2.767 2.715 2.863 0.163 19 0 "[ . 1 . 2 .]" 3
15 1 25 TRP H 1 33 VAL O . . 1.700 1.997 1.800 2.146 0.446 16 0 "[ . 1 . 2 .]" 3
16 1 25 TRP N 1 33 VAL O . . 2.700 2.949 2.743 3.081 0.381 19 0 "[ . 1 . 2 .]" 3
17 1 25 TRP O 1 33 VAL H . . 1.700 2.201 2.144 2.222 0.522 20 20 "[* **.*** ** **** **+****-]" 3
18 1 25 TRP O 1 33 VAL N . . 2.700 3.107 3.021 3.182 0.482 8 0 "[ . 1 . 2 .]" 3
19 1 21 GLY O 1 37 LYS H . . 1.700 2.005 1.797 2.219 0.519 12 6 "[ * *. * 1 + . * 2- .]" 3
20 1 21 GLY O 1 37 LYS N . . 2.700 2.953 2.742 3.199 0.499 12 0 "[ . 1 . 2 .]" 3
stop_
save_
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