NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
502739 |
2l9z   |
17494 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l9z
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 579
_Distance_constraint_stats_list.Viol_count 152
_Distance_constraint_stats_list.Viol_total 260.146
_Distance_constraint_stats_list.Viol_max 0.740
_Distance_constraint_stats_list.Viol_rms 0.0385
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.1711
_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 4 GLU 0.000 0.000 . 0 "[ . 1]"
1 5 ASN 0.000 0.000 . 0 "[ . 1]"
1 6 MET 0.000 0.000 . 0 "[ . 1]"
1 7 ALA 0.059 0.059 8 0 "[ . 1]"
1 8 THR 2.541 0.740 9 1 "[ . +1]"
1 9 LEU 0.149 0.149 4 0 "[ . 1]"
1 10 PHE 5.286 0.740 9 4 "[ - . * +*]"
1 11 THR 1.359 0.208 1 0 "[ . 1]"
1 12 ILE 0.537 0.133 10 0 "[ . 1]"
1 13 TRP 2.369 0.208 1 0 "[ . 1]"
1 14 CYS 0.000 0.000 . 0 "[ . 1]"
1 15 THR 0.199 0.113 7 0 "[ . 1]"
1 16 LEU 4.639 0.476 2 0 "[ . 1]"
1 17 CYS 0.000 0.000 . 0 "[ . 1]"
1 18 ASP 1.332 0.198 7 0 "[ . 1]"
1 19 ARG 2.180 0.207 9 0 "[ . 1]"
1 20 ALA 0.393 0.152 7 0 "[ . 1]"
1 21 TYR 0.000 0.000 . 0 "[ . 1]"
1 22 PRO 3.153 0.696 7 3 "[ - . + *]"
1 23 SER 0.271 0.098 5 0 "[ . 1]"
1 24 ASP 4.051 0.656 5 5 "[* -+ **]"
1 25 CYS 0.083 0.083 7 0 "[ . 1]"
1 26 PRO 0.628 0.340 9 0 "[ . 1]"
1 27 GLU 1.385 0.340 9 0 "[ . 1]"
1 28 HIS 0.431 0.128 7 0 "[ . 1]"
1 29 GLY 4.294 0.656 5 6 "[** -+ **]"
1 30 PRO 2.620 0.569 2 1 "[ + . 1]"
1 31 VAL 2.179 0.388 3 0 "[ . 1]"
1 32 THR 1.687 0.740 9 1 "[ . +1]"
1 33 PHE 2.015 0.740 9 2 "[ . +-]"
1 34 VAL 0.545 0.273 1 0 "[ . 1]"
1 35 PRO 0.862 0.578 10 1 "[ . +]"
1 36 ASP 0.528 0.245 5 0 "[ . 1]"
1 37 THR 0.319 0.245 5 0 "[ . 1]"
1 38 PRO 0.074 0.074 4 0 "[ . 1]"
1 39 ILE 0.000 0.000 . 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 4 GLU H 1 4 GLU HB3 3.644 . 5.304 3.450 2.975 3.672 . 0 0 "[ . 1]" 1
2 1 4 GLU HA 1 4 GLU QG 3.254 . 4.577 2.611 2.408 3.009 . 0 0 "[ . 1]" 1
3 1 5 ASN HD22 1 6 MET HA 6.103 . 10.758 6.478 5.136 7.984 . 0 0 "[ . 1]" 1
4 1 6 MET H 1 6 MET HA 3.294 . 4.651 2.340 2.080 2.811 . 0 0 "[ . 1]" 1
5 1 6 MET H 1 6 MET HB2 3.772 . 5.551 2.670 2.361 3.428 . 0 0 "[ . 1]" 1
6 1 6 MET HA 1 6 MET HB3 2.704 . 3.618 2.425 2.382 2.478 . 0 0 "[ . 1]" 1
7 1 7 ALA H 1 7 ALA HA 2.478 . 3.246 2.371 2.083 2.764 . 0 0 "[ . 1]" 1
8 1 7 ALA H 1 7 ALA MB 3.234 . 4.541 2.264 2.221 2.306 . 0 0 "[ . 1]" 1
9 1 7 ALA HA 1 7 ALA MB 2.292 . 2.949 2.128 2.125 2.133 . 0 0 "[ . 1]" 1
10 1 7 ALA HA 1 8 THR H 3.268 . 4.603 2.374 2.132 3.333 . 0 0 "[ . 1]" 1
11 1 7 ALA MB 1 8 THR H 3.804 . 5.613 3.390 2.963 3.708 . 0 0 "[ . 1]" 1
12 1 7 ALA MB 1 10 PHE QD 4.396 . 6.812 6.213 4.838 6.871 0.059 8 0 "[ . 1]" 1
13 1 8 THR H 1 8 THR HB 4.093 . 6.187 3.555 3.052 4.041 . 0 0 "[ . 1]" 1
14 1 8 THR H 1 8 THR MG 4.235 . 6.476 2.393 2.003 2.653 . 0 0 "[ . 1]" 1
15 1 8 THR HA 1 8 THR HB 1.907 . 2.361 2.472 2.375 2.517 0.156 4 0 "[ . 1]" 1
16 1 8 THR HA 1 8 THR MG 2.650 . 3.528 2.563 2.259 3.216 . 0 0 "[ . 1]" 1
17 1 8 THR HA 1 9 LEU H 3.012 . 4.146 2.530 2.133 3.430 . 0 0 "[ . 1]" 1
18 1 8 THR HA 1 9 LEU H 2.679 . 3.576 2.299 2.077 2.663 . 0 0 "[ . 1]" 1
19 1 8 THR HB 1 9 LEU H 4.120 . 6.242 4.101 3.303 4.574 . 0 0 "[ . 1]" 1
20 1 8 THR HB 1 10 PHE QD 4.929 . 7.966 4.045 2.302 5.599 . 0 0 "[ . 1]" 1
21 1 8 THR MG 1 9 LEU H 3.876 . 5.754 4.078 3.580 4.328 . 0 0 "[ . 1]" 1
22 1 8 THR MG 1 10 PHE QD 4.325 . 6.664 3.718 2.507 4.451 . 0 0 "[ . 1]" 1
23 1 8 THR MG 1 10 PHE QE 3.323 . 4.703 3.733 2.366 5.443 0.740 9 1 "[ . +1]" 1
24 1 9 LEU H 1 9 LEU HB2 3.939 . 5.879 2.629 2.256 3.489 . 0 0 "[ . 1]" 1
25 1 9 LEU H 1 9 LEU HB3 2.987 . 4.102 2.832 2.397 3.620 . 0 0 "[ . 1]" 1
26 1 9 LEU HA 1 9 LEU HB3 2.619 . 3.477 2.578 2.278 2.883 . 0 0 "[ . 1]" 1
27 1 9 LEU HA 1 9 LEU QD 2.424 . 3.159 2.139 1.894 2.769 . 0 0 "[ . 1]" 1
28 1 9 LEU HA 1 9 LEU QD 2.397 . 3.115 2.024 1.881 2.488 . 0 0 "[ . 1]" 1
29 1 9 LEU HB2 1 10 PHE H 3.425 . 4.892 4.088 2.239 4.597 . 0 0 "[ . 1]" 1
30 1 9 LEU HB2 1 10 PHE QD 5.398 . 9.040 5.334 2.918 6.494 . 0 0 "[ . 1]" 1
31 1 9 LEU HB3 1 10 PHE QE 4.846 . 7.781 5.412 3.365 6.593 . 0 0 "[ . 1]" 1
32 1 9 LEU HB3 1 10 PHE H 3.949 . 5.898 3.781 2.682 4.455 . 0 0 "[ . 1]" 1
33 1 9 LEU HB3 1 10 PHE QD 4.289 . 6.589 4.985 3.116 6.197 . 0 0 "[ . 1]" 1
34 1 9 LEU QD 1 10 PHE H 5.414 . 9.078 3.525 2.647 4.380 . 0 0 "[ . 1]" 1
35 1 9 LEU QD 1 10 PHE QD 4.245 . 6.497 4.043 1.844 5.081 0.149 4 0 "[ . 1]" 1
36 1 9 LEU QD 1 10 PHE QE 4.159 . 6.322 4.358 2.574 5.563 . 0 0 "[ . 1]" 1
37 1 9 LEU QD 1 10 PHE HZ 4.943 . 7.997 5.560 3.195 6.645 . 0 0 "[ . 1]" 1
38 1 10 PHE H 1 10 PHE HA 2.771 . 3.731 2.785 2.258 2.945 . 0 0 "[ . 1]" 1
39 1 10 PHE H 1 10 PHE HB2 2.897 . 3.946 2.737 2.411 3.581 . 0 0 "[ . 1]" 1
40 1 10 PHE H 1 10 PHE HB3 3.646 . 5.308 3.757 3.578 4.084 . 0 0 "[ . 1]" 1
41 1 10 PHE H 1 10 PHE QD 4.526 . 7.086 2.935 2.038 3.520 . 0 0 "[ . 1]" 1
42 1 10 PHE H 1 11 THR H 4.110 . 6.222 4.170 3.209 4.655 . 0 0 "[ . 1]" 1
43 1 10 PHE H 1 11 THR MG 4.328 . 6.669 4.618 3.140 5.633 . 0 0 "[ . 1]" 1
44 1 10 PHE HA 1 10 PHE HB3 2.439 . 3.182 2.481 2.381 2.592 . 0 0 "[ . 1]" 1
45 1 10 PHE HA 1 10 PHE QD 2.830 . 3.831 2.638 1.998 3.067 . 0 0 "[ . 1]" 1
46 1 10 PHE HA 1 10 PHE QD 3.008 . 4.139 2.440 1.944 2.825 . 0 0 "[ . 1]" 1
47 1 10 PHE HA 1 10 PHE QE 4.117 . 6.235 4.193 3.936 4.376 . 0 0 "[ . 1]" 1
48 1 10 PHE HA 1 11 THR H 2.341 . 3.026 2.397 2.127 2.829 . 0 0 "[ . 1]" 1
49 1 10 PHE HA 1 11 THR MG 3.545 . 5.116 3.821 3.386 4.366 . 0 0 "[ . 1]" 1
50 1 10 PHE HA 1 12 ILE H 4.902 . 7.906 4.498 3.853 5.694 . 0 0 "[ . 1]" 1
51 1 10 PHE HB2 1 10 PHE QD 2.557 . 3.374 2.126 2.043 2.271 . 0 0 "[ . 1]" 1
52 1 10 PHE HB2 1 11 THR H 4.439 . 6.902 3.914 2.718 4.564 . 0 0 "[ . 1]" 1
53 1 10 PHE HB2 1 11 THR H 4.262 . 6.533 3.734 2.693 4.447 . 0 0 "[ . 1]" 1
54 1 10 PHE HB2 1 12 ILE H 6.348 . 11.386 5.372 4.253 6.201 . 0 0 "[ . 1]" 1
55 1 10 PHE HB2 1 21 TYR H 5.031 . 8.195 4.462 3.648 5.002 . 0 0 "[ . 1]" 1
56 1 10 PHE HB2 1 20 ALA MB 3.461 . 4.958 2.664 1.812 3.653 0.152 7 0 "[ . 1]" 1
57 1 10 PHE HB3 1 10 PHE QD 2.578 . 3.409 2.154 2.049 2.251 . 0 0 "[ . 1]" 1
58 1 10 PHE HB3 1 11 THR H 3.209 . 4.496 3.183 1.843 4.149 0.079 7 0 "[ . 1]" 1
59 1 10 PHE HB3 1 12 ILE H 5.132 . 8.424 4.704 3.553 5.899 . 0 0 "[ . 1]" 1
60 1 10 PHE HB3 1 19 ARG HB3 3.810 . 5.625 4.332 3.975 4.694 . 0 0 "[ . 1]" 1
61 1 10 PHE HB3 1 20 ALA MB 2.330 . 3.009 2.189 1.825 2.999 . 0 0 "[ . 1]" 1
62 1 10 PHE HB3 1 21 TYR H 4.049 . 6.098 4.156 2.992 5.121 . 0 0 "[ . 1]" 1
63 1 10 PHE QD 1 11 THR H 4.632 . 7.314 3.357 2.868 3.891 . 0 0 "[ . 1]" 1
64 1 10 PHE QD 1 11 THR HA 5.489 . 9.255 5.993 5.899 6.079 . 0 0 "[ . 1]" 1
65 1 10 PHE QD 1 11 THR MG 4.640 . 7.331 5.232 4.645 5.736 . 0 0 "[ . 1]" 1
66 1 10 PHE QD 1 20 ALA MB 3.654 . 5.323 2.665 1.971 3.207 0.014 10 0 "[ . 1]" 1
67 1 10 PHE QD 1 22 PRO HB3 4.210 . 6.425 5.136 3.498 6.946 0.521 2 1 "[ + . 1]" 1
68 1 10 PHE QD 1 22 PRO HD2 5.092 . 8.333 4.933 3.578 6.972 . 0 0 "[ . 1]" 1
69 1 10 PHE QD 1 22 PRO HD3 3.847 . 5.697 3.600 2.075 5.730 0.033 10 0 "[ . 1]" 1
70 1 10 PHE QD 1 22 PRO QG 4.665 . 7.385 4.413 2.264 7.112 . 0 0 "[ . 1]" 1
71 1 10 PHE QE 1 19 ARG HB3 4.418 . 6.858 4.280 3.457 4.889 . 0 0 "[ . 1]" 1
72 1 10 PHE QE 1 19 ARG HG3 5.449 . 9.161 5.979 5.008 6.511 . 0 0 "[ . 1]" 1
73 1 10 PHE QE 1 22 PRO HB3 4.576 . 7.194 6.028 4.461 7.890 0.696 7 3 "[ * . + -]" 1
74 1 10 PHE QE 1 22 PRO HD2 5.288 . 8.784 5.388 3.913 7.851 . 0 0 "[ . 1]" 1
75 1 10 PHE QE 1 22 PRO HD3 4.073 . 6.147 3.967 2.397 6.279 0.132 7 0 "[ . 1]" 1
76 1 10 PHE QE 1 22 PRO QG 4.796 . 7.672 4.710 2.520 7.572 . 0 0 "[ . 1]" 1
77 1 11 THR H 1 11 THR HB 3.319 . 4.696 3.542 2.941 3.774 . 0 0 "[ . 1]" 1
78 1 11 THR H 1 11 THR MG 2.971 . 4.074 2.706 1.861 3.389 0.007 10 0 "[ . 1]" 1
79 1 11 THR H 1 12 ILE H 2.702 . 3.614 2.354 1.921 2.999 . 0 0 "[ . 1]" 1
80 1 11 THR H 1 21 TYR H 3.636 . 5.289 3.931 3.561 5.092 . 0 0 "[ . 1]" 1
81 1 11 THR HA 1 11 THR HB 2.561 . 3.381 2.510 2.326 2.609 . 0 0 "[ . 1]" 1
82 1 11 THR HA 1 11 THR MG 2.495 . 3.273 2.430 2.197 3.201 . 0 0 "[ . 1]" 1
83 1 11 THR HA 1 12 ILE H 2.723 . 3.650 3.549 3.522 3.566 . 0 0 "[ . 1]" 1
84 1 11 THR HA 1 12 ILE HB 4.387 . 6.792 4.786 4.566 5.071 . 0 0 "[ . 1]" 1
85 1 11 THR HA 1 12 ILE MD 4.715 . 7.494 5.752 4.427 6.317 . 0 0 "[ . 1]" 1
86 1 11 THR HA 1 12 ILE QG 3.596 . 5.212 3.788 3.436 4.127 . 0 0 "[ . 1]" 1
87 1 11 THR HA 1 21 TYR H 4.643 . 7.338 5.904 5.393 6.844 . 0 0 "[ . 1]" 1
88 1 11 THR HA 1 23 SER H 5.269 . 8.740 7.625 6.895 8.337 . 0 0 "[ . 1]" 1
89 1 11 THR HB 1 11 THR MG 1.958 . 2.437 2.130 2.114 2.136 . 0 0 "[ . 1]" 1
90 1 11 THR HB 1 12 ILE H 2.897 . 3.946 3.310 2.716 4.027 0.081 1 0 "[ . 1]" 1
91 1 11 THR HB 1 12 ILE QG 2.826 . 3.825 3.384 2.677 3.958 0.133 10 0 "[ . 1]" 1
92 1 11 THR HB 1 21 TYR H 4.344 . 6.703 6.416 6.082 6.602 . 0 0 "[ . 1]" 1
93 1 11 THR MG 1 12 ILE H 3.592 . 5.205 3.489 1.938 4.019 0.041 10 0 "[ . 1]" 1
94 1 11 THR MG 1 13 TRP HE3 4.461 . 6.948 7.008 6.709 7.156 0.208 1 0 "[ . 1]" 1
95 1 11 THR MG 1 21 TYR H 4.558 . 7.155 5.662 3.822 6.348 . 0 0 "[ . 1]" 1
96 1 11 THR MG 1 22 PRO HA 2.975 . 4.081 3.604 2.275 3.986 . 0 0 "[ . 1]" 1
97 1 12 ILE H 1 12 ILE HA 2.872 . 3.903 2.902 2.873 2.942 . 0 0 "[ . 1]" 1
98 1 12 ILE H 1 12 ILE HB 2.425 . 3.160 2.544 2.480 2.680 . 0 0 "[ . 1]" 1
99 1 12 ILE H 1 12 ILE MD 3.661 . 5.336 3.739 3.477 4.045 . 0 0 "[ . 1]" 1
100 1 12 ILE H 1 12 ILE QG 2.450 . 3.200 2.392 2.251 2.852 . 0 0 "[ . 1]" 1
101 1 12 ILE H 1 12 ILE MG 3.842 . 5.687 3.800 3.768 3.860 . 0 0 "[ . 1]" 1
102 1 12 ILE H 1 13 TRP QB 5.393 . 9.028 5.367 4.968 5.613 . 0 0 "[ . 1]" 1
103 1 12 ILE H 1 21 TYR HB2 4.162 . 6.328 4.598 4.247 5.072 . 0 0 "[ . 1]" 1
104 1 12 ILE H 1 21 TYR HB3 4.884 . 7.866 5.498 5.171 5.828 . 0 0 "[ . 1]" 1
105 1 12 ILE H 1 22 PRO HA 4.844 . 7.777 4.222 3.842 4.677 . 0 0 "[ . 1]" 1
106 1 12 ILE H 1 23 SER H 5.121 . 8.398 4.664 3.935 5.206 . 0 0 "[ . 1]" 1
107 1 12 ILE HA 1 12 ILE MD 2.877 . 3.912 3.303 2.112 3.846 . 0 0 "[ . 1]" 1
108 1 12 ILE HA 1 12 ILE QG 2.991 . 3.913 2.528 2.340 2.916 . 0 0 "[ . 1]" 1
109 1 12 ILE HA 1 12 ILE MG 2.296 . 2.955 2.393 2.341 2.415 . 0 0 "[ . 1]" 1
110 1 12 ILE HA 1 13 TRP H 2.312 . 2.980 2.154 2.104 2.295 . 0 0 "[ . 1]" 1
111 1 12 ILE HA 1 13 TRP QB 4.411 . 6.843 4.114 4.032 4.253 . 0 0 "[ . 1]" 1
112 1 12 ILE HB 1 12 ILE MD 2.704 . 3.618 2.693 2.408 3.232 . 0 0 "[ . 1]" 1
113 1 12 ILE HB 1 12 ILE QG 2.501 . 3.283 2.305 2.184 2.398 . 0 0 "[ . 1]" 1
114 1 12 ILE HB 1 12 ILE MG 1.838 . 2.260 1.897 1.895 1.899 . 0 0 "[ . 1]" 1
115 1 12 ILE HB 1 13 TRP H 4.059 . 6.119 4.395 4.344 4.440 . 0 0 "[ . 1]" 1
116 1 12 ILE HB 1 21 TYR H 3.275 . 4.616 3.280 2.641 3.635 . 0 0 "[ . 1]" 1
117 1 12 ILE HB 1 21 TYR QD 4.902 . 7.906 4.635 4.346 5.328 . 0 0 "[ . 1]" 1
118 1 12 ILE HB 1 23 SER H 4.291 . 6.593 4.138 3.359 4.699 . 0 0 "[ . 1]" 1
119 1 12 ILE HB 1 24 ASP H 4.864 . 7.821 4.271 3.869 4.649 . 0 0 "[ . 1]" 1
120 1 12 ILE MD 1 12 ILE QG 1.962 . 2.443 1.867 1.864 1.871 . 0 0 "[ . 1]" 1
121 1 12 ILE MD 1 12 ILE QG 1.666 . 2.013 1.620 1.618 1.622 . 0 0 "[ . 1]" 1
122 1 12 ILE MD 1 13 TRP H 5.212 . 8.608 4.934 3.934 5.363 . 0 0 "[ . 1]" 1
123 1 12 ILE MD 1 21 TYR HB3 4.428 . 6.879 4.138 3.875 4.464 . 0 0 "[ . 1]" 1
124 1 12 ILE MD 1 21 TYR H 4.528 . 7.091 4.791 4.546 4.968 . 0 0 "[ . 1]" 1
125 1 12 ILE MD 1 23 SER H 5.019 . 8.168 4.608 4.070 5.436 . 0 0 "[ . 1]" 1
126 1 12 ILE MD 1 23 SER HA 2.681 . 3.579 2.828 2.000 3.592 0.013 10 0 "[ . 1]" 1
127 1 12 ILE MD 1 24 ASP H 3.538 . 5.103 3.145 2.552 4.167 . 0 0 "[ . 1]" 1
128 1 12 ILE MD 1 24 ASP HA 2.596 . 3.439 2.830 2.222 3.497 0.058 9 0 "[ . 1]" 1
129 1 12 ILE MD 1 25 CYS H 4.830 . 7.747 4.582 4.044 5.110 . 0 0 "[ . 1]" 1
130 1 12 ILE QG 1 12 ILE MG 2.124 . 2.688 2.357 2.287 2.396 . 0 0 "[ . 1]" 1
131 1 12 ILE QG 1 13 TRP H 6.326 . 11.328 4.381 4.187 4.799 . 0 0 "[ . 1]" 1
132 1 12 ILE QG 1 23 SER H 3.829 . 5.661 4.216 3.488 4.637 . 0 0 "[ . 1]" 1
133 1 12 ILE QG 1 21 TYR HB3 4.407 . 6.835 4.614 4.249 4.779 . 0 0 "[ . 1]" 1
134 1 12 ILE QG 1 25 CYS HB2 5.712 . 9.790 5.065 4.743 5.310 . 0 0 "[ . 1]" 1
135 1 12 ILE QG 1 23 SER HA 3.361 . 4.773 3.139 2.151 4.073 . 0 0 "[ . 1]" 1
136 1 12 ILE QG 1 24 ASP H 5.261 . 8.721 4.309 3.041 5.112 . 0 0 "[ . 1]" 1
137 1 12 ILE MG 1 13 TRP H 3.134 . 4.362 3.209 3.003 3.600 . 0 0 "[ . 1]" 1
138 1 12 ILE MG 1 13 TRP QB 4.279 . 6.568 4.462 4.305 4.748 . 0 0 "[ . 1]" 1
139 1 12 ILE MG 1 14 CYS HB2 3.233 . 4.539 3.830 3.412 4.189 . 0 0 "[ . 1]" 1
140 1 12 ILE MG 1 14 CYS HB3 4.401 . 6.822 4.600 4.163 4.898 . 0 0 "[ . 1]" 1
141 1 12 ILE MG 1 21 TYR H 4.451 . 6.928 3.978 3.702 4.316 . 0 0 "[ . 1]" 1
142 1 12 ILE MG 1 21 TYR HB2 3.748 . 5.504 3.990 3.324 4.639 . 0 0 "[ . 1]" 1
143 1 12 ILE MG 1 21 TYR QD 4.400 . 6.820 4.323 4.034 4.977 . 0 0 "[ . 1]" 1
144 1 12 ILE MG 1 24 ASP H 5.147 . 8.459 4.225 3.773 5.122 . 0 0 "[ . 1]" 1
145 1 12 ILE MG 1 24 ASP HA 2.465 . 3.224 2.185 1.824 2.860 . 0 0 "[ . 1]" 1
146 1 12 ILE MG 1 25 CYS H 3.562 . 5.148 3.159 2.479 3.500 . 0 0 "[ . 1]" 1
147 1 12 ILE MG 1 25 CYS HB2 3.921 . 5.843 4.145 3.647 4.468 . 0 0 "[ . 1]" 1
148 1 13 TRP H 1 13 TRP QB 2.508 . 3.294 2.293 2.273 2.332 . 0 0 "[ . 1]" 1
149 1 13 TRP H 1 13 TRP HE3 5.198 . 8.575 4.752 4.613 4.887 . 0 0 "[ . 1]" 1
150 1 13 TRP H 1 14 CYS H 4.648 . 7.348 4.316 4.239 4.410 . 0 0 "[ . 1]" 1
151 1 13 TRP H 1 14 CYS H 4.673 . 7.402 3.819 3.793 3.868 . 0 0 "[ . 1]" 1
152 1 13 TRP H 1 14 CYS HB2 5.401 . 9.048 4.324 4.286 4.381 . 0 0 "[ . 1]" 1
153 1 13 TRP H 1 20 ALA HA 4.981 . 8.082 4.396 4.225 4.875 . 0 0 "[ . 1]" 1
154 1 13 TRP H 1 20 ALA MB 4.388 . 6.795 3.593 3.340 4.144 . 0 0 "[ . 1]" 1
155 1 13 TRP HA 1 13 TRP QB 2.348 . 3.037 2.389 2.379 2.400 . 0 0 "[ . 1]" 1
156 1 13 TRP HA 1 13 TRP HD1 4.019 . 6.038 4.058 3.988 4.139 . 0 0 "[ . 1]" 1
157 1 13 TRP HA 1 13 TRP HE3 2.726 . 3.655 3.329 3.170 3.463 . 0 0 "[ . 1]" 1
158 1 13 TRP HA 1 13 TRP HZ3 4.860 . 7.813 5.396 5.246 5.528 . 0 0 "[ . 1]" 1
159 1 13 TRP HA 1 14 CYS H 2.181 . 2.776 2.169 2.153 2.186 . 0 0 "[ . 1]" 1
160 1 13 TRP HA 1 19 ARG H 4.542 . 7.121 4.917 4.496 5.591 . 0 0 "[ . 1]" 1
161 1 13 TRP HA 1 20 ALA H 4.386 . 6.791 4.071 3.904 4.321 . 0 0 "[ . 1]" 1
162 1 13 TRP HA 1 20 ALA HA 2.457 . 3.211 1.913 1.798 2.151 . 0 0 "[ . 1]" 1
163 1 13 TRP HA 1 20 ALA MB 2.613 . 3.466 2.148 1.905 2.910 . 0 0 "[ . 1]" 1
164 1 13 TRP HA 1 21 TYR H 3.987 . 5.974 3.496 3.282 3.709 . 0 0 "[ . 1]" 1
165 1 13 TRP HA 1 21 TYR QD 4.756 . 7.584 4.549 4.108 4.944 . 0 0 "[ . 1]" 1
166 1 13 TRP HA 1 21 TYR QE 5.412 . 9.073 5.904 5.448 6.370 . 0 0 "[ . 1]" 1
167 1 13 TRP QB 1 13 TRP HD1 2.755 . 3.704 2.659 2.625 2.697 . 0 0 "[ . 1]" 1
168 1 13 TRP QB 1 13 TRP HE3 2.452 . 3.204 2.498 2.455 2.547 . 0 0 "[ . 1]" 1
169 1 13 TRP QB 1 13 TRP HZ3 4.717 . 7.499 4.751 4.716 4.790 . 0 0 "[ . 1]" 1
170 1 13 TRP QB 1 14 CYS H 3.964 . 5.928 3.933 3.883 3.971 . 0 0 "[ . 1]" 1
171 1 13 TRP QB 1 15 THR MG 4.196 . 6.397 4.096 3.681 5.154 . 0 0 "[ . 1]" 1
172 1 13 TRP QB 1 20 ALA HA 4.335 . 6.684 3.955 3.707 4.182 . 0 0 "[ . 1]" 1
173 1 13 TRP QB 1 20 ALA MB 3.189 . 4.460 2.689 2.508 3.183 . 0 0 "[ . 1]" 1
174 1 13 TRP HD1 1 14 CYS H 4.260 . 6.529 4.313 4.120 4.501 . 0 0 "[ . 1]" 1
175 1 13 TRP HD1 1 14 CYS HB2 4.945 . 8.002 5.947 5.765 6.151 . 0 0 "[ . 1]" 1
176 1 13 TRP HD1 1 15 THR H 4.110 . 6.222 3.242 2.899 3.344 . 0 0 "[ . 1]" 1
177 1 13 TRP HD1 1 15 THR HA 2.917 . 3.981 2.765 2.545 3.060 . 0 0 "[ . 1]" 1
178 1 13 TRP HD1 1 15 THR HB 4.302 . 6.615 4.478 4.235 4.661 . 0 0 "[ . 1]" 1
179 1 13 TRP HD1 1 15 THR MG 2.430 . 3.168 2.422 2.014 3.281 0.113 7 0 "[ . 1]" 1
180 1 13 TRP HD1 1 18 ASP H 5.524 . 9.338 5.244 5.052 5.787 . 0 0 "[ . 1]" 1
181 1 13 TRP HD1 1 19 ARG H 4.537 . 7.110 5.028 4.626 5.937 . 0 0 "[ . 1]" 1
182 1 13 TRP HD1 1 20 ALA HA 5.962 . 10.405 5.561 5.371 5.753 . 0 0 "[ . 1]" 1
183 1 13 TRP HD1 1 20 ALA MB 5.324 . 8.867 5.133 4.821 5.795 . 0 0 "[ . 1]" 1
184 1 13 TRP HE1 1 15 THR HA 2.712 . 3.632 2.672 2.216 2.799 . 0 0 "[ . 1]" 1
185 1 13 TRP HE1 1 15 THR HB 4.015 . 6.030 4.786 4.435 5.574 . 0 0 "[ . 1]" 1
186 1 13 TRP HE1 1 15 THR MG 3.283 . 4.630 3.063 2.823 3.343 . 0 0 "[ . 1]" 1
187 1 13 TRP HE1 1 18 ASP H 4.574 . 7.189 4.338 4.144 4.788 . 0 0 "[ . 1]" 1
188 1 13 TRP HE1 1 18 ASP HA 3.136 . 4.365 2.882 2.537 3.803 . 0 0 "[ . 1]" 1
189 1 13 TRP HE1 1 18 ASP HB2 5.804 . 10.014 5.269 4.901 6.188 . 0 0 "[ . 1]" 1
190 1 13 TRP HE1 1 18 ASP HB3 5.643 . 9.624 5.749 5.295 6.703 . 0 0 "[ . 1]" 1
191 1 13 TRP HE1 1 19 ARG H 4.658 . 7.371 4.255 3.919 5.129 . 0 0 "[ . 1]" 1
192 1 13 TRP HE3 1 14 CYS H 4.702 . 7.465 5.200 5.013 5.322 . 0 0 "[ . 1]" 1
193 1 13 TRP HE3 1 19 ARG H 5.157 . 8.482 6.033 5.506 6.504 . 0 0 "[ . 1]" 1
194 1 13 TRP HE3 1 19 ARG HA 4.117 . 6.236 4.429 4.274 4.741 . 0 0 "[ . 1]" 1
195 1 13 TRP HE3 1 20 ALA H 3.687 . 5.386 3.754 3.417 4.059 . 0 0 "[ . 1]" 1
196 1 13 TRP HE3 1 20 ALA HA 3.373 . 4.795 4.029 3.583 4.339 . 0 0 "[ . 1]" 1
197 1 13 TRP HE3 1 20 ALA MB 2.179 . 2.772 1.884 1.767 1.930 . 0 0 "[ . 1]" 1
198 1 13 TRP HE3 1 21 TYR H 5.051 . 8.240 5.557 5.451 5.711 . 0 0 "[ . 1]" 1
199 1 13 TRP HH2 1 18 ASP HA 4.190 . 6.385 5.602 5.129 5.712 . 0 0 "[ . 1]" 1
200 1 13 TRP HH2 1 19 ARG H 4.685 . 7.428 5.751 5.432 6.058 . 0 0 "[ . 1]" 1
201 1 13 TRP HH2 1 19 ARG HA 3.126 . 4.347 3.467 3.197 3.883 . 0 0 "[ . 1]" 1
202 1 13 TRP HH2 1 19 ARG HB2 5.005 . 8.137 5.347 4.941 5.876 . 0 0 "[ . 1]" 1
203 1 13 TRP HH2 1 19 ARG HB3 3.698 . 5.407 4.496 4.277 4.628 . 0 0 "[ . 1]" 1
204 1 13 TRP HH2 1 20 ALA H 4.244 . 6.495 4.711 4.403 4.964 . 0 0 "[ . 1]" 1
205 1 13 TRP HZ2 1 18 ASP H 4.894 . 7.887 5.574 5.292 5.754 . 0 0 "[ . 1]" 1
206 1 13 TRP HZ2 1 18 ASP HA 2.866 . 3.893 3.522 3.120 3.757 . 0 0 "[ . 1]" 1
207 1 13 TRP HZ2 1 18 ASP HB3 4.542 . 7.121 5.153 4.727 5.858 . 0 0 "[ . 1]" 1
208 1 13 TRP HZ2 1 19 ARG H 4.264 . 6.536 4.650 4.409 5.106 . 0 0 "[ . 1]" 1
209 1 13 TRP HZ2 1 19 ARG HA 3.787 . 5.580 3.652 3.252 4.010 . 0 0 "[ . 1]" 1
210 1 13 TRP HZ3 1 18 ASP HA 4.461 . 6.949 7.040 6.529 7.147 0.198 7 0 "[ . 1]" 1
211 1 13 TRP HZ3 1 19 ARG H 4.972 . 8.062 6.345 5.880 6.643 . 0 0 "[ . 1]" 1
212 1 13 TRP HZ3 1 19 ARG HA 3.187 . 4.457 3.877 3.673 4.293 . 0 0 "[ . 1]" 1
213 1 13 TRP HZ3 1 19 ARG HB2 5.631 . 9.594 5.385 5.067 5.962 . 0 0 "[ . 1]" 1
214 1 13 TRP HZ3 1 20 ALA H 3.486 . 5.005 3.733 3.329 4.105 . 0 0 "[ . 1]" 1
215 1 13 TRP HZ3 1 20 ALA HA 4.956 . 8.026 5.515 5.164 5.801 . 0 0 "[ . 1]" 1
216 1 13 TRP HZ3 1 20 ALA MB 3.042 . 4.198 3.289 3.175 3.491 . 0 0 "[ . 1]" 1
217 1 14 CYS H 1 14 CYS HB2 2.876 . 3.910 2.757 2.703 2.827 . 0 0 "[ . 1]" 1
218 1 14 CYS H 1 14 CYS HB2 2.680 . 3.578 2.600 2.377 2.709 . 0 0 "[ . 1]" 1
219 1 14 CYS H 1 14 CYS HB3 2.576 . 3.406 2.520 2.478 2.588 . 0 0 "[ . 1]" 1
220 1 14 CYS H 1 15 THR MG 4.957 . 8.028 5.447 5.096 6.388 . 0 0 "[ . 1]" 1
221 1 14 CYS H 1 17 CYS HB2 4.340 . 6.695 3.853 3.708 4.089 . 0 0 "[ . 1]" 1
222 1 14 CYS H 1 19 ARG H 3.296 . 4.654 3.889 3.675 4.385 . 0 0 "[ . 1]" 1
223 1 14 CYS H 1 19 ARG HA 4.863 . 7.819 5.015 4.839 5.178 . 0 0 "[ . 1]" 1
224 1 14 CYS H 1 19 ARG HA 4.824 . 7.732 4.469 4.104 4.908 . 0 0 "[ . 1]" 1
225 1 14 CYS H 1 20 ALA H 4.797 . 7.674 4.613 4.402 4.922 . 0 0 "[ . 1]" 1
226 1 14 CYS H 1 20 ALA HA 2.821 . 3.816 2.277 1.996 2.800 . 0 0 "[ . 1]" 1
227 1 14 CYS H 1 20 ALA MB 4.288 . 6.587 3.666 3.283 4.319 . 0 0 "[ . 1]" 1
228 1 14 CYS H 1 21 TYR H 4.685 . 7.428 3.808 3.540 3.974 . 0 0 "[ . 1]" 1
229 1 14 CYS H 1 21 TYR QD 3.906 . 5.813 3.261 2.796 3.778 . 0 0 "[ . 1]" 1
230 1 14 CYS H 1 21 TYR QE 4.000 . 6.000 4.187 3.691 4.703 . 0 0 "[ . 1]" 1
231 1 14 CYS HB2 1 15 THR H 5.039 . 8.213 4.425 4.374 4.499 . 0 0 "[ . 1]" 1
232 1 14 CYS HB2 1 16 LEU H 4.473 . 6.974 4.196 3.763 4.550 . 0 0 "[ . 1]" 1
233 1 14 CYS HB2 1 17 CYS H 3.645 . 5.305 3.456 3.409 3.512 . 0 0 "[ . 1]" 1
234 1 14 CYS HB2 1 21 TYR QE 2.665 . 3.553 2.788 2.299 3.258 . 0 0 "[ . 1]" 1
235 1 14 CYS HB2 1 20 ALA HA 4.574 . 7.189 4.546 4.261 5.186 . 0 0 "[ . 1]" 1
236 1 14 CYS HB2 1 21 TYR QD 2.801 . 3.782 3.115 2.887 3.533 . 0 0 "[ . 1]" 1
237 1 14 CYS HB2 1 25 CYS H 3.928 . 5.856 3.717 3.547 3.976 . 0 0 "[ . 1]" 1
238 1 14 CYS HB3 1 16 LEU H 4.232 . 6.470 4.466 4.324 4.535 . 0 0 "[ . 1]" 1
239 1 14 CYS HB3 1 17 CYS H 3.442 . 4.923 3.137 3.094 3.182 . 0 0 "[ . 1]" 1
240 1 14 CYS HB3 1 17 CYS HB2 1.816 . 2.228 2.034 1.888 2.160 . 0 0 "[ . 1]" 1
241 1 14 CYS HB3 1 18 ASP H 3.283 . 4.631 3.021 2.959 3.173 . 0 0 "[ . 1]" 1
242 1 14 CYS HB3 1 19 ARG H 3.365 . 4.780 3.481 3.356 3.566 . 0 0 "[ . 1]" 1
243 1 14 CYS HB3 1 19 ARG H 3.537 . 5.101 3.624 3.460 3.767 . 0 0 "[ . 1]" 1
244 1 14 CYS HB3 1 20 ALA HA 4.178 . 6.360 4.207 3.745 4.836 . 0 0 "[ . 1]" 1
245 1 14 CYS HB3 1 28 HIS HE1 4.886 . 7.870 5.203 4.971 5.327 . 0 0 "[ . 1]" 1
246 1 14 CYS HB3 1 25 CYS H 4.829 . 7.743 4.912 4.562 5.229 . 0 0 "[ . 1]" 1
247 1 14 CYS HB3 1 21 TYR QE 2.626 . 3.488 2.648 2.144 3.419 . 0 0 "[ . 1]" 1
248 1 15 THR H 1 15 THR HB 3.719 . 5.448 3.419 2.755 3.609 . 0 0 "[ . 1]" 1
249 1 15 THR H 1 15 THR MG 2.991 . 4.109 2.609 2.171 3.698 . 0 0 "[ . 1]" 1
250 1 15 THR H 1 16 LEU H 3.576 . 5.174 2.656 2.566 2.731 . 0 0 "[ . 1]" 1
251 1 15 THR HA 1 15 THR MG 2.405 . 3.128 2.270 2.225 2.352 . 0 0 "[ . 1]" 1
252 1 15 THR HA 1 16 LEU H 3.378 . 4.804 3.504 3.452 3.529 . 0 0 "[ . 1]" 1
253 1 15 THR HB 1 15 THR MG 2.176 . 2.768 2.136 2.134 2.140 . 0 0 "[ . 1]" 1
254 1 15 THR HB 1 16 LEU H 3.751 . 5.510 3.517 2.866 3.906 . 0 0 "[ . 1]" 1
255 1 15 THR HB 1 16 LEU QD 3.818 . 5.640 3.259 2.389 3.849 . 0 0 "[ . 1]" 1
256 1 16 LEU H 1 16 LEU HA 2.857 . 3.877 2.813 2.789 2.858 . 0 0 "[ . 1]" 1
257 1 16 LEU H 1 16 LEU HB2 2.341 . 3.026 2.436 2.358 2.541 . 0 0 "[ . 1]" 1
258 1 16 LEU H 1 16 LEU HB3 2.986 . 4.101 3.569 3.551 3.588 . 0 0 "[ . 1]" 1
259 1 16 LEU H 1 16 LEU QD 2.483 . 3.253 1.885 1.597 3.055 0.116 2 0 "[ . 1]" 1
260 1 16 LEU H 1 16 LEU HG 2.476 . 3.242 3.461 2.255 3.718 0.476 2 0 "[ . 1]" 1
261 1 16 LEU H 1 17 CYS H 2.461 . 3.218 2.585 2.508 2.642 . 0 0 "[ . 1]" 1
262 1 16 LEU H 1 17 CYS HB2 4.105 . 6.212 4.670 4.593 4.786 . 0 0 "[ . 1]" 1
263 1 16 LEU H 1 18 ASP H 4.107 . 6.215 3.829 3.753 3.954 . 0 0 "[ . 1]" 1
264 1 16 LEU HA 1 16 LEU HB2 2.748 . 3.692 3.010 3.006 3.017 . 0 0 "[ . 1]" 1
265 1 16 LEU HA 1 16 LEU QD 2.156 . 2.737 2.465 2.028 2.763 0.026 5 0 "[ . 1]" 1
266 1 16 LEU HA 1 16 LEU HG 2.649 . 3.526 2.873 2.403 3.668 0.142 10 0 "[ . 1]" 1
267 1 16 LEU HA 1 17 CYS H 3.267 . 4.601 3.440 3.380 3.497 . 0 0 "[ . 1]" 1
268 1 16 LEU HA 1 28 HIS HD2 5.878 . 10.197 6.438 5.937 6.879 . 0 0 "[ . 1]" 1
269 1 16 LEU HB2 1 16 LEU MD1 1.597 . 1.916 1.976 1.929 2.064 0.148 2 0 "[ . 1]" 1
270 1 16 LEU HB2 1 18 ASP H 5.666 . 9.679 4.306 4.147 4.571 . 0 0 "[ . 1]" 1
271 1 16 LEU HB2 1 28 HIS QB 3.223 . 4.521 2.407 1.902 3.031 0.023 5 0 "[ . 1]" 1
272 1 16 LEU HB2 1 28 HIS HE1 3.213 . 4.504 3.587 3.147 4.056 . 0 0 "[ . 1]" 1
273 1 16 LEU HB2 1 17 CYS H 2.976 . 4.083 3.059 2.890 3.269 . 0 0 "[ . 1]" 1
274 1 16 LEU HB3 1 17 CYS H 3.462 . 4.960 3.931 3.716 4.159 . 0 0 "[ . 1]" 1
275 1 16 LEU HB3 1 18 ASP H 5.769 . 9.929 5.405 5.232 5.631 . 0 0 "[ . 1]" 1
276 1 16 LEU HB3 1 28 HIS HD2 4.179 . 6.362 4.218 3.720 4.638 . 0 0 "[ . 1]" 1
277 1 16 LEU HB3 1 28 HIS HE1 3.153 . 4.396 3.599 3.166 4.156 . 0 0 "[ . 1]" 1
278 1 16 LEU QD 1 28 HIS HA 4.548 . 7.134 4.131 3.318 5.148 . 0 0 "[ . 1]" 1
279 1 16 LEU QD 1 28 HIS QB 2.907 . 3.963 2.475 1.964 3.132 . 0 0 "[ . 1]" 1
280 1 16 LEU QD 1 28 HIS HD2 2.719 . 3.643 2.870 2.332 3.703 0.060 2 0 "[ . 1]" 1
281 1 16 LEU HG 1 28 HIS HD2 6.071 . 10.678 4.704 2.945 5.885 . 0 0 "[ . 1]" 1
282 1 17 CYS H 1 17 CYS HB2 2.500 . 3.281 2.384 2.288 2.485 . 0 0 "[ . 1]" 1
283 1 17 CYS H 1 17 CYS HB3 3.554 . 5.132 3.616 3.551 3.677 . 0 0 "[ . 1]" 1
284 1 17 CYS H 1 18 ASP H 2.350 . 3.040 2.109 1.965 2.271 . 0 0 "[ . 1]" 1
285 1 17 CYS H 1 19 ARG H 4.423 . 6.868 3.582 3.516 3.658 . 0 0 "[ . 1]" 1
286 1 17 CYS H 1 21 TYR QD 5.743 . 9.865 6.213 5.736 6.659 . 0 0 "[ . 1]" 1
287 1 17 CYS H 1 21 TYR QE 4.737 . 7.542 4.908 4.536 5.628 . 0 0 "[ . 1]" 1
288 1 17 CYS H 1 28 HIS HE1 3.933 . 5.866 5.107 4.708 5.394 . 0 0 "[ . 1]" 1
289 1 17 CYS HA 1 17 CYS HB2 2.900 . 3.951 3.002 2.986 3.011 . 0 0 "[ . 1]" 1
290 1 17 CYS HA 1 17 CYS HB3 2.497 . 3.276 2.590 2.559 2.625 . 0 0 "[ . 1]" 1
291 1 17 CYS HA 1 21 TYR QE 4.841 . 7.771 5.215 4.617 5.769 . 0 0 "[ . 1]" 1
292 1 17 CYS HA 1 28 HIS HE1 3.455 . 4.947 4.285 3.732 4.614 . 0 0 "[ . 1]" 1
293 1 17 CYS HB2 1 18 ASP H 3.422 . 4.886 3.445 3.373 3.567 . 0 0 "[ . 1]" 1
294 1 17 CYS HB2 1 19 ARG H 3.149 . 4.388 3.085 2.939 3.308 . 0 0 "[ . 1]" 1
295 1 17 CYS HB2 1 19 ARG HB2 5.253 . 8.702 5.605 5.469 5.829 . 0 0 "[ . 1]" 1
296 1 17 CYS HB2 1 19 ARG HB3 4.788 . 7.654 5.229 4.814 5.699 . 0 0 "[ . 1]" 1
297 1 17 CYS HB2 1 19 ARG HG2 3.588 . 5.198 3.012 2.542 3.603 . 0 0 "[ . 1]" 1
298 1 17 CYS HB2 1 19 ARG HG3 4.390 . 6.799 3.732 3.426 4.102 . 0 0 "[ . 1]" 1
299 1 17 CYS HB2 1 21 TYR QE 2.809 . 3.795 2.696 2.324 3.318 . 0 0 "[ . 1]" 1
300 1 17 CYS HB2 1 28 HIS HD2 6.103 . 10.759 6.717 6.623 6.820 . 0 0 "[ . 1]" 1
301 1 17 CYS HB2 1 28 HIS HE1 4.077 . 6.155 4.937 4.784 5.022 . 0 0 "[ . 1]" 1
302 1 17 CYS HB3 1 18 ASP H 3.896 . 5.793 4.042 3.963 4.150 . 0 0 "[ . 1]" 1
303 1 17 CYS HB3 1 19 ARG H 3.369 . 4.788 3.423 2.908 3.766 . 0 0 "[ . 1]" 1
304 1 17 CYS HB3 1 19 ARG HB2 4.215 . 6.435 4.949 4.738 5.195 . 0 0 "[ . 1]" 1
305 1 17 CYS HB3 1 19 ARG HB3 4.038 . 6.077 4.351 3.994 4.727 . 0 0 "[ . 1]" 1
306 1 17 CYS HB3 1 19 ARG HG2 2.137 . 2.708 2.066 1.907 2.306 . 0 0 "[ . 1]" 1
307 1 17 CYS HB3 1 19 ARG HG3 3.503 . 5.037 3.164 2.686 3.557 . 0 0 "[ . 1]" 1
308 1 17 CYS HB3 1 28 HIS HE1 3.490 . 5.013 4.167 4.124 4.189 . 0 0 "[ . 1]" 1
309 1 17 CYS HB3 1 28 HIS HE1 3.963 . 5.926 5.341 5.168 5.412 . 0 0 "[ . 1]" 1
310 1 18 ASP H 1 18 ASP HA 2.113 . 2.671 2.266 2.260 2.274 . 0 0 "[ . 1]" 1
311 1 18 ASP H 1 18 ASP HB2 3.383 . 4.813 3.080 3.008 3.248 . 0 0 "[ . 1]" 1
312 1 18 ASP H 1 18 ASP HB3 3.211 . 4.500 3.657 3.588 3.765 . 0 0 "[ . 1]" 1
313 1 18 ASP H 1 19 ARG H 2.593 . 3.433 2.674 2.628 2.728 . 0 0 "[ . 1]" 1
314 1 18 ASP H 1 19 ARG HA 4.879 . 7.855 5.273 5.161 5.345 . 0 0 "[ . 1]" 1
315 1 18 ASP H 1 21 TYR QE 5.527 . 9.346 5.903 5.486 6.519 . 0 0 "[ . 1]" 1
316 1 18 ASP HA 1 18 ASP HB2 2.653 . 3.533 2.527 2.439 2.611 . 0 0 "[ . 1]" 1
317 1 18 ASP HA 1 18 ASP HB3 2.621 . 3.480 3.021 3.000 3.030 . 0 0 "[ . 1]" 1
318 1 18 ASP HA 1 19 ARG H 2.727 . 3.656 2.938 2.826 3.221 . 0 0 "[ . 1]" 1
319 1 18 ASP HB3 1 19 ARG H 4.058 . 6.117 4.041 3.653 4.211 . 0 0 "[ . 1]" 1
320 1 19 ARG H 1 19 ARG HA 2.776 . 3.739 2.877 2.851 2.905 . 0 0 "[ . 1]" 1
321 1 19 ARG H 1 19 ARG HB2 3.446 . 4.930 3.978 3.896 4.013 . 0 0 "[ . 1]" 1
322 1 19 ARG H 1 19 ARG HB3 3.904 . 5.809 3.380 3.273 3.498 . 0 0 "[ . 1]" 1
323 1 19 ARG H 1 19 ARG HG2 3.167 . 4.421 2.657 2.446 2.811 . 0 0 "[ . 1]" 1
324 1 19 ARG H 1 19 ARG HG3 4.265 . 6.538 3.492 3.272 3.764 . 0 0 "[ . 1]" 1
325 1 19 ARG H 1 20 ALA H 4.375 . 6.768 4.337 4.303 4.384 . 0 0 "[ . 1]" 1
326 1 19 ARG H 1 20 ALA HA 4.805 . 7.691 4.554 4.520 4.702 . 0 0 "[ . 1]" 1
327 1 19 ARG H 1 21 TYR QD 4.848 . 7.786 5.420 4.877 5.799 . 0 0 "[ . 1]" 1
328 1 19 ARG H 1 21 TYR QE 3.960 . 5.921 4.579 4.114 4.961 . 0 0 "[ . 1]" 1
329 1 19 ARG HA 1 19 ARG HB2 2.532 . 3.334 2.425 2.373 2.473 . 0 0 "[ . 1]" 1
330 1 19 ARG HA 1 19 ARG HB3 2.443 . 3.189 2.484 2.423 2.546 . 0 0 "[ . 1]" 1
331 1 19 ARG HA 1 19 ARG HG2 3.413 . 4.869 3.753 3.695 3.804 . 0 0 "[ . 1]" 1
332 1 19 ARG HA 1 19 ARG HG3 3.935 . 5.870 3.764 3.690 3.821 . 0 0 "[ . 1]" 1
333 1 19 ARG HA 1 20 ALA H 2.298 . 2.958 2.386 2.341 2.444 . 0 0 "[ . 1]" 1
334 1 19 ARG HA 1 20 ALA HA 4.005 . 6.010 4.328 4.264 4.379 . 0 0 "[ . 1]" 1
335 1 19 ARG HA 1 21 TYR QE 6.030 . 10.575 5.981 5.629 6.415 . 0 0 "[ . 1]" 1
336 1 19 ARG HB2 1 19 ARG HD2 2.879 . 3.915 3.397 2.455 3.761 . 0 0 "[ . 1]" 1
337 1 19 ARG HB2 1 19 ARG HD3 3.254 . 4.578 2.753 2.477 3.680 . 0 0 "[ . 1]" 1
338 1 19 ARG HB2 1 19 ARG HG2 2.199 . 2.803 3.006 2.996 3.010 0.207 9 0 "[ . 1]" 1
339 1 19 ARG HB2 1 20 ALA H 3.851 . 5.705 2.540 2.390 2.624 . 0 0 "[ . 1]" 1
340 1 19 ARG HB2 1 21 TYR QE 4.797 . 7.673 5.133 4.719 5.785 . 0 0 "[ . 1]" 1
341 1 19 ARG HB3 1 19 ARG HD2 2.870 . 3.900 3.432 2.535 3.713 . 0 0 "[ . 1]" 1
342 1 19 ARG HB3 1 19 ARG HD3 3.410 . 4.864 2.908 2.403 3.720 . 0 0 "[ . 1]" 1
343 1 19 ARG HB3 1 20 ALA H 2.123 . 2.686 2.310 2.233 2.366 . 0 0 "[ . 1]" 1
344 1 19 ARG HB3 1 21 TYR QD 4.011 . 6.022 4.326 4.188 4.488 . 0 0 "[ . 1]" 1
345 1 19 ARG HB3 1 21 TYR QE 4.229 . 6.464 4.964 4.683 5.236 . 0 0 "[ . 1]" 1
346 1 19 ARG HD2 1 19 ARG HG2 2.820 . 3.814 2.577 2.442 3.016 . 0 0 "[ . 1]" 1
347 1 19 ARG HD2 1 19 ARG HG3 2.990 . 4.107 2.479 2.353 3.012 . 0 0 "[ . 1]" 1
348 1 19 ARG HD2 1 20 ALA H 5.525 . 9.341 5.484 4.686 5.859 . 0 0 "[ . 1]" 1
349 1 19 ARG HD2 1 21 TYR QD 4.013 . 6.026 4.478 4.260 4.732 . 0 0 "[ . 1]" 1
350 1 19 ARG HD2 1 21 TYR QE 3.885 . 5.772 3.720 3.240 4.299 . 0 0 "[ . 1]" 1
351 1 19 ARG HD3 1 19 ARG HG2 2.555 . 3.371 2.841 2.419 3.019 . 0 0 "[ . 1]" 1
352 1 19 ARG HD3 1 19 ARG HG3 2.719 . 3.643 2.578 2.445 3.019 . 0 0 "[ . 1]" 1
353 1 19 ARG HG2 1 20 ALA H 4.006 . 6.012 4.589 4.347 4.753 . 0 0 "[ . 1]" 1
354 1 19 ARG HG2 1 21 TYR QD 5.701 . 9.764 5.022 4.277 5.601 . 0 0 "[ . 1]" 1
355 1 19 ARG HG2 1 21 TYR QE 4.094 . 6.189 3.530 2.655 4.119 . 0 0 "[ . 1]" 1
356 1 19 ARG HG3 1 20 ALA H 3.614 . 5.247 3.600 3.373 3.781 . 0 0 "[ . 1]" 1
357 1 19 ARG HG3 1 21 TYR QD 3.658 . 5.331 3.917 3.570 4.355 . 0 0 "[ . 1]" 1
358 1 19 ARG HG3 1 21 TYR QE 3.250 . 4.571 2.981 2.533 3.606 . 0 0 "[ . 1]" 1
359 1 20 ALA H 1 20 ALA HA 2.868 . 3.896 2.930 2.908 2.942 . 0 0 "[ . 1]" 1
360 1 20 ALA H 1 20 ALA MB 2.275 . 2.922 2.328 2.248 2.385 . 0 0 "[ . 1]" 1
361 1 20 ALA HA 1 20 ALA MB 1.952 . 2.428 2.121 2.115 2.126 . 0 0 "[ . 1]" 1
362 1 20 ALA HA 1 21 TYR H 2.208 . 2.818 2.328 2.222 2.438 . 0 0 "[ . 1]" 1
363 1 20 ALA HA 1 21 TYR HB2 3.837 . 5.677 4.363 4.163 4.460 . 0 0 "[ . 1]" 1
364 1 20 ALA HA 1 21 TYR QD 3.470 . 4.975 3.220 2.958 3.440 . 0 0 "[ . 1]" 1
365 1 20 ALA HA 1 21 TYR QE 4.852 . 7.794 4.646 4.426 4.962 . 0 0 "[ . 1]" 1
366 1 20 ALA MB 1 21 TYR H 2.530 . 3.330 2.402 2.193 2.660 . 0 0 "[ . 1]" 1
367 1 20 ALA MB 1 21 TYR QD 4.219 . 6.444 4.396 4.245 4.576 . 0 0 "[ . 1]" 1
368 1 21 TYR H 1 21 TYR HB2 2.720 . 3.645 2.598 2.493 2.664 . 0 0 "[ . 1]" 1
369 1 21 TYR H 1 21 TYR HB3 3.740 . 5.489 3.741 3.642 3.790 . 0 0 "[ . 1]" 1
370 1 21 TYR H 1 21 TYR QD 3.318 . 4.694 2.980 2.617 3.161 . 0 0 "[ . 1]" 1
371 1 21 TYR H 1 21 TYR QE 4.847 . 7.784 5.089 4.838 5.326 . 0 0 "[ . 1]" 1
372 1 21 TYR H 1 22 PRO HA 4.849 . 7.788 5.169 5.002 5.304 . 0 0 "[ . 1]" 1
373 1 21 TYR H 1 22 PRO HD2 4.930 . 7.968 4.981 4.752 5.268 . 0 0 "[ . 1]" 1
374 1 21 TYR H 1 22 PRO HD3 5.089 . 8.326 4.898 4.625 5.146 . 0 0 "[ . 1]" 1
375 1 21 TYR H 1 23 SER H 4.975 . 8.069 4.596 4.192 5.318 . 0 0 "[ . 1]" 1
376 1 21 TYR HA 1 21 TYR QD 4.487 . 7.003 3.015 2.895 3.124 . 0 0 "[ . 1]" 1
377 1 21 TYR HB2 1 21 TYR QD 2.489 . 3.263 2.440 2.366 2.550 . 0 0 "[ . 1]" 1
378 1 21 TYR HB2 1 22 PRO HD2 3.925 . 5.851 3.774 3.574 4.234 . 0 0 "[ . 1]" 1
379 1 21 TYR HB2 1 22 PRO HD3 4.608 . 7.262 4.576 4.252 4.900 . 0 0 "[ . 1]" 1
380 1 21 TYR HB2 1 23 SER H 3.374 . 4.797 3.183 2.731 3.689 . 0 0 "[ . 1]" 1
381 1 21 TYR HB3 1 21 TYR QD 2.420 . 3.152 2.365 2.286 2.434 . 0 0 "[ . 1]" 1
382 1 21 TYR HB3 1 22 PRO HD2 2.273 . 2.919 2.187 1.949 2.671 . 0 0 "[ . 1]" 1
383 1 21 TYR HB3 1 22 PRO HD3 3.450 . 4.938 3.335 2.932 3.747 . 0 0 "[ . 1]" 1
384 1 21 TYR HB3 1 22 PRO QG 4.014 . 6.028 3.896 3.412 4.533 . 0 0 "[ . 1]" 1
385 1 21 TYR HB3 1 23 SER H 2.633 . 3.500 2.513 2.287 3.023 . 0 0 "[ . 1]" 1
386 1 21 TYR QD 1 22 PRO HD2 3.184 . 4.451 2.865 2.415 3.249 . 0 0 "[ . 1]" 1
387 1 21 TYR QD 1 22 PRO HD3 3.884 . 5.770 3.667 3.251 4.073 . 0 0 "[ . 1]" 1
388 1 21 TYR QD 1 22 PRO QG 4.841 . 7.771 4.355 3.769 4.839 . 0 0 "[ . 1]" 1
389 1 21 TYR QD 1 23 SER H 4.559 . 7.157 4.418 4.151 4.895 . 0 0 "[ . 1]" 1
390 1 21 TYR QD 1 25 CYS H 4.581 . 7.204 4.562 4.129 5.064 . 0 0 "[ . 1]" 1
391 1 21 TYR QD 1 25 CYS HA 3.197 . 4.475 3.284 2.891 3.721 . 0 0 "[ . 1]" 1
392 1 21 TYR QD 1 25 CYS HB2 3.082 . 4.269 3.216 2.961 3.570 . 0 0 "[ . 1]" 1
393 1 21 TYR QD 1 26 PRO QD 3.191 . 4.464 3.179 2.903 3.440 . 0 0 "[ . 1]" 1
394 1 21 TYR QD 1 26 PRO QG 4.133 . 6.268 4.064 3.727 4.489 . 0 0 "[ . 1]" 1
395 1 21 TYR QE 1 22 PRO HD2 4.422 . 6.866 5.107 4.510 5.533 . 0 0 "[ . 1]" 1
396 1 21 TYR QE 1 22 PRO HD3 5.062 . 8.265 5.607 5.339 5.990 . 0 0 "[ . 1]" 1
397 1 21 TYR QE 1 25 CYS H 4.788 . 7.654 5.694 5.153 6.268 . 0 0 "[ . 1]" 1
398 1 21 TYR QE 1 25 CYS HA 3.561 . 5.146 3.935 3.434 4.479 . 0 0 "[ . 1]" 1
399 1 21 TYR QE 1 26 PRO HB2 5.438 . 9.135 5.880 5.241 6.209 . 0 0 "[ . 1]" 1
400 1 21 TYR QE 1 26 PRO QG 3.635 . 5.287 3.464 3.159 3.703 . 0 0 "[ . 1]" 1
401 1 22 PRO HA 1 22 PRO HB3 2.319 . 2.991 2.291 2.276 2.305 . 0 0 "[ . 1]" 1
402 1 22 PRO HA 1 22 PRO QG 2.872 . 3.903 3.234 2.889 3.503 . 0 0 "[ . 1]" 1
403 1 22 PRO HA 1 23 SER H 3.587 . 5.196 3.422 3.294 3.550 . 0 0 "[ . 1]" 1
404 1 22 PRO HB2 1 23 SER H 2.953 . 4.043 3.294 2.402 3.896 . 0 0 "[ . 1]" 1
405 1 22 PRO HB3 1 22 PRO HD2 3.412 . 4.867 3.878 3.851 3.892 . 0 0 "[ . 1]" 1
406 1 22 PRO HB3 1 22 PRO HD2 4.014 . 6.028 3.664 3.077 3.820 . 0 0 "[ . 1]" 1
407 1 22 PRO HB3 1 22 PRO HD3 3.135 . 4.364 2.579 2.400 2.801 . 0 0 "[ . 1]" 1
408 1 22 PRO HB3 1 22 PRO HD3 2.809 . 3.795 2.871 2.586 3.340 . 0 0 "[ . 1]" 1
409 1 22 PRO HB3 1 23 SER H 4.513 . 7.059 4.241 3.823 4.448 . 0 0 "[ . 1]" 1
410 1 22 PRO HD2 1 22 PRO QG 2.208 . 2.817 2.214 2.181 2.251 . 0 0 "[ . 1]" 1
411 1 22 PRO HD2 1 23 SER H 2.897 . 3.946 2.781 2.497 3.030 . 0 0 "[ . 1]" 1
412 1 22 PRO HD3 1 22 PRO QG 2.160 . 2.743 2.212 2.184 2.241 . 0 0 "[ . 1]" 1
413 1 22 PRO HD3 1 23 SER H 4.338 . 6.690 3.922 3.705 4.023 . 0 0 "[ . 1]" 1
414 1 22 PRO QG 1 23 SER H 3.364 . 4.779 3.400 2.829 3.877 . 0 0 "[ . 1]" 1
415 1 23 SER H 1 23 SER HB2 3.801 . 5.607 3.038 2.691 3.422 . 0 0 "[ . 1]" 1
416 1 23 SER H 1 23 SER HB3 3.505 . 5.041 3.428 2.704 3.909 . 0 0 "[ . 1]" 1
417 1 23 SER H 1 24 ASP H 4.810 . 7.702 4.263 4.202 4.333 . 0 0 "[ . 1]" 1
418 1 23 SER HA 1 23 SER HB2 2.748 . 3.692 2.782 2.509 3.034 . 0 0 "[ . 1]" 1
419 1 23 SER HA 1 23 SER HB3 2.737 . 3.674 2.741 2.425 3.036 . 0 0 "[ . 1]" 1
420 1 23 SER HA 1 24 ASP H 2.876 . 3.910 2.823 2.696 2.927 . 0 0 "[ . 1]" 1
421 1 23 SER HB2 1 24 ASP H 2.647 . 3.523 3.233 2.657 3.621 0.098 5 0 "[ . 1]" 1
422 1 23 SER HB3 1 24 ASP H 4.248 . 6.504 2.375 1.955 2.863 0.037 4 0 "[ . 1]" 1
423 1 23 SER HB3 1 24 ASP H 3.135 . 4.363 2.367 1.954 2.844 . 0 0 "[ . 1]" 1
424 1 24 ASP H 1 24 ASP HA 2.675 . 3.569 2.811 2.739 2.860 . 0 0 "[ . 1]" 1
425 1 24 ASP H 1 24 ASP HB2 2.569 . 3.394 2.458 2.374 2.645 . 0 0 "[ . 1]" 1
426 1 24 ASP H 1 24 ASP HB3 3.475 . 4.985 3.601 3.573 3.623 . 0 0 "[ . 1]" 1
427 1 24 ASP H 1 25 CYS H 4.885 . 7.867 4.628 4.598 4.660 . 0 0 "[ . 1]" 1
428 1 24 ASP H 1 25 CYS HA 4.781 . 7.638 4.213 4.185 4.248 . 0 0 "[ . 1]" 1
429 1 24 ASP HA 1 24 ASP HB2 2.862 . 3.886 3.022 3.003 3.030 . 0 0 "[ . 1]" 1
430 1 24 ASP HA 1 24 ASP HB3 2.350 . 3.040 2.522 2.424 2.584 . 0 0 "[ . 1]" 1
431 1 24 ASP HA 1 25 CYS H 2.277 . 2.925 2.280 2.188 2.477 . 0 0 "[ . 1]" 1
432 1 24 ASP HA 1 25 CYS HA 4.498 . 7.027 4.308 4.227 4.359 . 0 0 "[ . 1]" 1
433 1 24 ASP HA 1 25 CYS HB2 4.509 . 7.051 4.601 4.445 4.777 . 0 0 "[ . 1]" 1
434 1 24 ASP HA 1 25 CYS HB3 4.537 . 7.110 4.804 4.609 4.905 . 0 0 "[ . 1]" 1
435 1 24 ASP HB2 1 25 CYS H 4.000 . 6.000 3.948 3.500 4.218 . 0 0 "[ . 1]" 1
436 1 24 ASP HB2 1 29 GLY HA3 4.403 . 6.827 3.871 3.499 4.598 . 0 0 "[ . 1]" 1
437 1 24 ASP HB3 1 25 CYS H 3.004 . 4.132 2.824 2.288 3.116 . 0 0 "[ . 1]" 1
438 1 24 ASP HB3 1 29 GLY H 5.164 . 8.497 4.211 3.611 4.746 . 0 0 "[ . 1]" 1
439 1 24 ASP HB3 1 29 GLY HA2 2.462 . 3.220 3.306 1.948 3.876 0.656 5 4 "[ -+ **]" 1
440 1 24 ASP HB3 1 29 GLY HA3 2.332 . 3.012 2.475 1.883 3.561 0.549 1 1 "[+ . 1]" 1
441 1 24 ASP HB3 1 30 PRO QD 2.966 . 3.613 2.328 2.019 2.998 . 0 0 "[ . 1]" 1
442 1 25 CYS H 1 25 CYS HA 2.907 . 3.963 2.816 2.773 2.857 . 0 0 "[ . 1]" 1
443 1 25 CYS H 1 25 CYS HB2 2.509 . 3.296 2.586 2.459 2.716 . 0 0 "[ . 1]" 1
444 1 25 CYS H 1 25 CYS HB3 2.661 . 3.546 2.536 2.450 2.626 . 0 0 "[ . 1]" 1
445 1 25 CYS H 1 26 PRO QD 4.442 . 6.908 4.305 4.258 4.349 . 0 0 "[ . 1]" 1
446 1 25 CYS H 1 28 HIS H 5.575 . 9.460 4.855 4.412 5.099 . 0 0 "[ . 1]" 1
447 1 25 CYS H 1 29 GLY H 4.305 . 6.622 3.779 3.387 4.104 . 0 0 "[ . 1]" 1
448 1 25 CYS H 1 29 GLY HA2 3.880 . 5.762 3.816 3.218 4.750 . 0 0 "[ . 1]" 1
449 1 25 CYS H 1 29 GLY HA3 3.646 . 5.307 3.222 2.461 4.910 . 0 0 "[ . 1]" 1
450 1 25 CYS H 1 30 PRO HA 4.696 . 7.452 6.780 3.661 7.409 . 0 0 "[ . 1]" 1
451 1 25 CYS H 1 30 PRO QD 6.275 . 7.474 3.926 1.999 4.429 . 0 0 "[ . 1]" 1
452 1 25 CYS H 1 31 VAL QG 4.605 . 7.256 5.648 4.111 7.339 0.083 7 0 "[ . 1]" 1
453 1 25 CYS HA 1 25 CYS HB2 2.358 . 3.053 2.457 2.399 2.511 . 0 0 "[ . 1]" 1
454 1 25 CYS HA 1 25 CYS HB3 2.587 . 3.423 3.029 3.026 3.033 . 0 0 "[ . 1]" 1
455 1 25 CYS HA 1 25 CYS HB3 2.650 . 3.528 2.261 1.985 2.472 . 0 0 "[ . 1]" 1
456 1 25 CYS HA 1 26 PRO HA 4.212 . 6.430 4.402 4.368 4.429 . 0 0 "[ . 1]" 1
457 1 25 CYS HA 1 26 PRO QD 1.888 . 2.334 1.947 1.822 2.001 . 0 0 "[ . 1]" 1
458 1 25 CYS HA 1 26 PRO QG 4.401 . 6.822 3.846 3.734 3.894 . 0 0 "[ . 1]" 1
459 1 25 CYS HA 1 27 GLU H 3.827 . 5.658 3.930 3.704 4.584 . 0 0 "[ . 1]" 1
460 1 25 CYS HA 1 28 HIS H 3.530 . 5.088 2.535 2.404 2.688 . 0 0 "[ . 1]" 1
461 1 25 CYS HA 1 29 GLY H 4.183 . 6.371 3.126 2.606 3.362 . 0 0 "[ . 1]" 1
462 1 25 CYS HB2 1 28 HIS H 4.847 . 7.784 4.140 3.873 4.541 . 0 0 "[ . 1]" 1
463 1 25 CYS HB2 1 29 GLY H 4.873 . 7.842 4.265 3.970 4.744 . 0 0 "[ . 1]" 1
464 1 25 CYS HB3 1 27 GLU H 4.185 . 6.375 3.596 3.294 4.418 . 0 0 "[ . 1]" 1
465 1 25 CYS HB3 1 28 HIS H 2.721 . 3.646 2.729 2.439 3.129 . 0 0 "[ . 1]" 1
466 1 25 CYS HB3 1 28 HIS HD2 5.661 . 9.667 6.153 5.872 6.368 . 0 0 "[ . 1]" 1
467 1 25 CYS HB3 1 29 GLY H 2.682 . 3.581 2.578 2.271 3.065 . 0 0 "[ . 1]" 1
468 1 26 PRO HA 1 26 PRO HB3 2.557 . 3.374 2.248 2.206 2.284 . 0 0 "[ . 1]" 1
469 1 26 PRO HA 1 26 PRO QD 3.149 . 4.389 3.313 3.209 3.412 . 0 0 "[ . 1]" 1
470 1 26 PRO HB2 1 26 PRO HB3 1.726 . 2.099 1.697 1.694 1.704 . 0 0 "[ . 1]" 1
471 1 26 PRO HB2 1 26 PRO QD 3.446 . 4.930 3.407 2.862 3.539 . 0 0 "[ . 1]" 1
472 1 26 PRO HB2 1 27 GLU H 4.819 . 7.721 3.555 2.116 4.283 . 0 0 "[ . 1]" 1
473 1 26 PRO HB3 1 27 GLU H 2.576 . 3.406 3.124 2.745 3.746 0.340 9 0 "[ . 1]" 1
474 1 26 PRO HB3 1 27 GLU HA 4.035 . 6.070 4.552 4.389 4.865 . 0 0 "[ . 1]" 1
475 1 26 PRO QD 1 26 PRO QG 2.339 . 3.023 1.969 1.956 1.975 . 0 0 "[ . 1]" 1
476 1 26 PRO QD 1 27 GLU H 2.954 . 4.045 3.050 2.871 3.510 . 0 0 "[ . 1]" 1
477 1 27 GLU H 1 27 GLU HA 2.779 . 3.744 2.929 2.860 2.952 . 0 0 "[ . 1]" 1
478 1 27 GLU H 1 27 GLU HB2 2.649 . 3.526 3.009 2.563 3.754 0.228 7 0 "[ . 1]" 1
479 1 27 GLU H 1 27 GLU HB3 2.946 . 4.031 2.854 2.496 3.410 . 0 0 "[ . 1]" 1
480 1 27 GLU H 1 27 GLU HG2 3.784 . 5.573 3.892 2.047 4.795 . 0 0 "[ . 1]" 1
481 1 27 GLU H 1 27 GLU HG3 3.798 . 5.601 3.799 2.819 4.822 . 0 0 "[ . 1]" 1
482 1 27 GLU H 1 28 HIS H 2.110 . 2.666 2.104 1.893 2.522 . 0 0 "[ . 1]" 1
483 1 27 GLU H 1 28 HIS HD2 6.585 . 12.004 6.389 6.147 6.927 . 0 0 "[ . 1]" 1
484 1 27 GLU H 1 29 GLY H 4.250 . 6.508 3.279 2.326 4.000 . 0 0 "[ . 1]" 1
485 1 27 GLU H 1 29 GLY H 3.299 . 4.659 3.156 2.315 3.767 . 0 0 "[ . 1]" 1
486 1 27 GLU HA 1 27 GLU HG2 3.210 . 4.498 3.110 2.318 3.750 . 0 0 "[ . 1]" 1
487 1 27 GLU HA 1 27 GLU HG3 3.533 . 5.093 3.063 2.480 3.829 . 0 0 "[ . 1]" 1
488 1 27 GLU HA 1 28 HIS H 3.752 . 5.512 3.461 3.274 3.563 . 0 0 "[ . 1]" 1
489 1 27 GLU HA 1 28 HIS HD2 4.946 . 8.004 6.162 5.748 6.876 . 0 0 "[ . 1]" 1
490 1 27 GLU HB2 1 27 GLU HG2 2.708 . 3.624 2.869 2.429 3.008 . 0 0 "[ . 1]" 1
491 1 27 GLU HB2 1 28 HIS H 3.424 . 4.890 3.569 2.399 4.326 . 0 0 "[ . 1]" 1
492 1 27 GLU HB2 1 28 HIS HD2 4.912 . 7.928 5.630 4.148 7.132 . 0 0 "[ . 1]" 1
493 1 27 GLU HB2 1 28 HIS HE1 3.768 . 5.543 4.696 3.584 5.419 . 0 0 "[ . 1]" 1
494 1 27 GLU HB3 1 27 GLU HG2 2.846 . 3.859 2.483 2.241 2.996 . 0 0 "[ . 1]" 1
495 1 27 GLU HB3 1 28 HIS H 3.605 . 5.229 3.398 2.239 4.499 . 0 0 "[ . 1]" 1
496 1 27 GLU HB3 1 28 HIS HD2 4.583 . 7.208 5.132 4.208 6.456 . 0 0 "[ . 1]" 1
497 1 27 GLU HB3 1 28 HIS HE1 3.754 . 5.516 4.452 3.616 5.644 0.128 7 0 "[ . 1]" 1
498 1 27 GLU HG2 1 28 HIS HD2 4.385 . 6.789 5.708 3.959 6.895 0.106 5 0 "[ . 1]" 1
499 1 27 GLU HG2 1 28 HIS HE1 4.624 . 7.296 5.033 3.768 6.641 . 0 0 "[ . 1]" 1
500 1 27 GLU HG3 1 28 HIS HD2 4.765 . 7.603 5.813 4.016 6.943 . 0 0 "[ . 1]" 1
501 1 27 GLU HG3 1 28 HIS HE1 4.961 . 8.037 4.978 2.964 6.148 . 0 0 "[ . 1]" 1
502 1 28 HIS H 1 28 HIS QB 3.361 . 3.953 2.549 2.412 2.708 . 0 0 "[ . 1]" 1
503 1 28 HIS H 1 28 HIS HD2 4.506 . 7.043 4.755 4.311 5.322 . 0 0 "[ . 1]" 1
504 1 28 HIS H 1 29 GLY H 2.671 . 3.562 2.162 1.766 2.431 0.014 4 0 "[ . 1]" 1
505 1 28 HIS HA 1 28 HIS QB 2.657 . 3.539 2.375 2.335 2.448 . 0 0 "[ . 1]" 1
506 1 28 HIS HA 1 28 HIS HD2 2.790 . 3.763 2.813 2.653 3.106 . 0 0 "[ . 1]" 1
507 1 28 HIS HA 1 29 GLY H 3.430 . 4.900 3.364 3.243 3.570 . 0 0 "[ . 1]" 1
508 1 28 HIS QB 1 28 HIS HD2 2.977 . 4.085 2.888 2.753 2.978 . 0 0 "[ . 1]" 1
509 1 28 HIS QB 1 29 GLY H 3.042 . 4.199 2.847 1.878 3.298 0.007 4 0 "[ . 1]" 1
510 1 28 HIS HD2 1 29 GLY H 6.375 . 11.455 5.864 5.701 6.103 . 0 0 "[ . 1]" 1
511 1 29 GLY H 1 29 GLY HA2 2.548 . 3.360 2.791 2.301 2.944 . 0 0 "[ . 1]" 1
512 1 29 GLY H 1 29 GLY HA3 2.426 . 3.162 2.481 2.308 2.854 . 0 0 "[ . 1]" 1
513 1 29 GLY H 1 30 PRO QD 3.517 . 5.063 3.758 2.353 4.398 . 0 0 "[ . 1]" 1
514 1 29 GLY HA3 1 30 PRO QD 2.251 . 2.869 2.430 1.917 3.438 0.569 2 1 "[ + . 1]" 1
515 1 29 GLY HA3 1 30 PRO QG 4.254 . 6.516 4.291 3.776 5.062 . 0 0 "[ . 1]" 1
516 1 30 PRO HA 1 30 PRO HB3 2.834 . 3.838 2.279 2.244 2.315 . 0 0 "[ . 1]" 1
517 1 30 PRO HA 1 30 PRO QD 3.897 . 5.795 3.445 3.309 3.495 . 0 0 "[ . 1]" 1
518 1 30 PRO HA 1 31 VAL H 2.334 . 3.015 2.462 2.179 3.108 0.093 6 0 "[ . 1]" 1
519 1 30 PRO HA 1 31 VAL QG 3.913 . 5.827 3.733 3.264 4.333 . 0 0 "[ . 1]" 1
520 1 30 PRO HB2 1 30 PRO QD 3.308 . 4.676 3.171 2.875 3.556 . 0 0 "[ . 1]" 1
521 1 30 PRO HB2 1 31 VAL H 3.827 . 5.658 3.874 2.122 4.298 . 0 0 "[ . 1]" 1
522 1 30 PRO HB3 1 30 PRO QD 3.207 . 4.493 3.289 2.847 3.540 . 0 0 "[ . 1]" 1
523 1 30 PRO HB3 1 31 VAL H 3.003 . 4.130 4.158 3.297 4.518 0.388 3 0 "[ . 1]" 1
524 1 30 PRO QD 1 31 VAL H 5.240 . 6.995 4.325 2.791 4.976 . 0 0 "[ . 1]" 1
525 1 30 PRO QG 1 31 VAL H 4.983 . 8.087 4.541 3.505 4.938 . 0 0 "[ . 1]" 1
526 1 31 VAL H 1 31 VAL HA 2.776 . 3.739 2.767 2.267 2.948 . 0 0 "[ . 1]" 1
527 1 31 VAL H 1 31 VAL HB 2.776 . 3.739 3.272 2.591 3.737 . 0 0 "[ . 1]" 1
528 1 31 VAL H 1 31 VAL QG 2.651 . 3.529 2.197 1.854 2.620 . 0 0 "[ . 1]" 1
529 1 31 VAL HA 1 31 VAL HB 2.688 . 3.591 2.691 2.387 3.026 . 0 0 "[ . 1]" 1
530 1 31 VAL HA 1 31 VAL QG 2.591 . 3.422 2.232 2.133 2.358 . 0 0 "[ . 1]" 1
531 1 31 VAL HA 1 32 THR H 2.499 . 3.280 2.506 2.073 3.325 0.045 3 0 "[ . 1]" 1
532 1 31 VAL QG 1 32 THR H 4.937 . 6.012 3.220 2.598 3.741 . 0 0 "[ . 1]" 1
533 1 31 VAL QG 1 33 PHE QD 5.156 . 8.479 4.517 3.760 4.974 . 0 0 "[ . 1]" 1
534 1 31 VAL QG 1 33 PHE QE 4.197 . 6.399 5.253 4.700 5.872 . 0 0 "[ . 1]" 1
535 1 32 THR H 1 32 THR MG 3.452 . 4.942 3.049 2.040 3.994 . 0 0 "[ . 1]" 1
536 1 32 THR HA 1 32 THR HB 2.304 . 2.968 2.730 2.433 3.024 0.056 9 0 "[ . 1]" 1
537 1 32 THR HA 1 32 THR MG 2.525 . 3.322 2.474 2.194 3.220 . 0 0 "[ . 1]" 1
538 1 32 THR HA 1 33 PHE H 2.869 . 3.898 3.028 2.165 3.548 . 0 0 "[ . 1]" 1
539 1 33 PHE HA 1 33 PHE QE 4.115 . 6.232 5.045 4.575 5.686 . 0 0 "[ . 1]" 1
540 1 33 PHE HA 1 34 VAL H 2.402 . 3.123 2.277 2.139 2.755 . 0 0 "[ . 1]" 1
541 1 33 PHE HA 1 34 VAL MG1 4.686 . 7.431 4.298 3.654 5.465 . 0 0 "[ . 1]" 1
542 1 33 PHE HB3 1 34 VAL H 3.449 . 4.936 4.090 3.465 4.402 . 0 0 "[ . 1]" 1
543 1 33 PHE QD 1 34 VAL H 4.639 . 7.329 3.466 2.345 4.085 . 0 0 "[ . 1]" 1
544 1 33 PHE QD 1 34 VAL HA 3.881 . 5.764 3.439 2.977 3.929 . 0 0 "[ . 1]" 1
545 1 33 PHE QD 1 34 VAL MG2 5.563 . 9.431 4.989 4.108 5.580 . 0 0 "[ . 1]" 1
546 1 33 PHE QD 1 35 PRO HB2 4.215 . 6.435 5.382 4.642 6.261 . 0 0 "[ . 1]" 1
547 1 33 PHE QD 1 35 PRO QD 4.291 . 6.592 3.263 2.529 4.223 . 0 0 "[ . 1]" 1
548 1 33 PHE QD 1 35 PRO QG 4.525 . 7.085 4.213 3.572 5.322 . 0 0 "[ . 1]" 1
549 1 33 PHE QE 1 35 PRO HA 3.482 . 4.998 3.047 2.241 3.977 . 0 0 "[ . 1]" 1
550 1 33 PHE QE 1 35 PRO HB2 3.625 . 5.267 4.439 3.882 5.845 0.578 10 1 "[ . +]" 1
551 1 33 PHE QE 1 35 PRO QD 4.428 . 6.879 3.870 2.854 5.200 . 0 0 "[ . 1]" 1
552 1 33 PHE QE 1 35 PRO QG 3.962 . 5.924 3.933 2.477 4.684 . 0 0 "[ . 1]" 1
553 1 34 VAL H 1 34 VAL HB 3.004 . 4.132 3.047 2.506 3.735 . 0 0 "[ . 1]" 1
554 1 34 VAL H 1 34 VAL MG1 3.072 . 4.252 2.710 1.986 3.836 . 0 0 "[ . 1]" 1
555 1 34 VAL H 1 35 PRO QD 4.774 . 7.623 4.041 3.795 4.308 . 0 0 "[ . 1]" 1
556 1 34 VAL HA 1 34 VAL QG 2.268 . 2.911 2.269 2.131 2.380 . 0 0 "[ . 1]" 1
557 1 34 VAL HA 1 34 VAL MG2 2.291 . 2.947 2.578 2.386 3.220 0.273 1 0 "[ . 1]" 1
558 1 34 VAL HA 1 35 PRO QD 2.137 . 2.708 1.931 1.859 1.978 . 0 0 "[ . 1]" 1
559 1 34 VAL MG2 1 35 PRO QD 3.469 . 4.973 3.196 2.220 4.119 . 0 0 "[ . 1]" 1
560 1 35 PRO HA 1 36 ASP H 2.549 . 3.361 2.686 2.138 3.473 0.112 5 0 "[ . 1]" 1
561 1 35 PRO HA 1 36 ASP HB2 5.266 . 8.733 5.206 4.309 6.349 . 0 0 "[ . 1]" 1
562 1 35 PRO HB2 1 35 PRO QD 3.638 . 5.292 3.417 2.865 3.552 . 0 0 "[ . 1]" 1
563 1 35 PRO HB2 1 36 ASP H 4.725 . 7.515 3.695 2.842 4.359 . 0 0 "[ . 1]" 1
564 1 35 PRO QD 1 35 PRO QG 2.177 . 2.770 1.961 1.950 1.971 . 0 0 "[ . 1]" 1
565 1 35 PRO QD 1 36 ASP H 5.506 . 9.295 3.952 2.368 4.977 . 0 0 "[ . 1]" 1
566 1 35 PRO QG 1 36 ASP H 5.398 . 9.040 3.942 2.350 4.952 . 0 0 "[ . 1]" 1
567 1 36 ASP H 1 36 ASP HB2 3.696 . 5.404 3.094 2.340 3.876 . 0 0 "[ . 1]" 1
568 1 36 ASP H 1 36 ASP HB3 3.286 . 4.636 3.155 2.481 4.084 . 0 0 "[ . 1]" 1
569 1 36 ASP H 1 37 THR H 3.623 . 5.264 3.705 2.445 4.419 . 0 0 "[ . 1]" 1
570 1 36 ASP HA 1 37 THR H 4.025 . 6.050 2.700 2.145 3.499 . 0 0 "[ . 1]" 1
571 1 36 ASP HA 1 37 THR H 2.783 . 3.751 2.400 2.079 2.790 . 0 0 "[ . 1]" 1
572 1 36 ASP HB2 1 37 THR H 4.374 . 6.766 3.722 2.529 4.595 . 0 0 "[ . 1]" 1
573 1 36 ASP HB3 1 37 THR H 4.225 . 6.456 3.734 1.749 4.478 0.245 5 0 "[ . 1]" 1
574 1 37 THR H 1 37 THR HB 3.328 . 4.712 3.293 2.653 3.811 . 0 0 "[ . 1]" 1
575 1 37 THR HA 1 37 THR MG 3.191 . 4.464 2.292 2.213 2.367 . 0 0 "[ . 1]" 1
576 1 37 THR HA 1 38 PRO HB2 5.407 . 9.061 5.312 5.012 5.565 . 0 0 "[ . 1]" 1
577 1 37 THR HA 1 38 PRO HD2 2.966 . 4.065 2.381 2.062 2.728 . 0 0 "[ . 1]" 1
578 1 37 THR HA 1 38 PRO HD3 3.237 . 4.546 2.127 1.854 2.331 0.074 4 0 "[ . 1]" 1
579 1 38 PRO HA 1 39 ILE H 2.912 . 3.972 2.633 2.176 3.434 . 0 0 "[ . 1]" 1
stop_
save_
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