NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372918 |
1dl0   |
4685 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dl0
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 414
_Distance_constraint_stats_list.Viol_count 1589
_Distance_constraint_stats_list.Viol_total 1810.915
_Distance_constraint_stats_list.Viol_max 0.205
_Distance_constraint_stats_list.Viol_rms 0.0301
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0109
_Distance_constraint_stats_list.Viol_average_violations_only 0.0570
_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 ALA 0.067 0.067 7 0 "[ . 1 . 2]"
1 2 ILE 0.464 0.067 7 0 "[ . 1 . 2]"
1 3 CYS 2.938 0.152 17 0 "[ . 1 . 2]"
1 4 THR 1.073 0.039 20 0 "[ . 1 . 2]"
1 5 GLY 1.737 0.054 20 0 "[ . 1 . 2]"
1 6 ALA 0.761 0.036 8 0 "[ . 1 . 2]"
1 7 ASP 6.095 0.137 15 0 "[ . 1 . 2]"
1 8 ARG 1.588 0.055 9 0 "[ . 1 . 2]"
1 9 PRO 1.074 0.055 9 0 "[ . 1 . 2]"
1 10 CYS 3.761 0.100 11 0 "[ . 1 . 2]"
1 11 ALA 1.356 0.049 8 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.013 0.009 18 0 "[ . 1 . 2]"
1 14 CYS 4.431 0.109 18 0 "[ . 1 . 2]"
1 15 PRO 1.965 0.109 18 0 "[ . 1 . 2]"
1 16 CYS 1.648 0.041 14 0 "[ . 1 . 2]"
1 17 CYS 8.361 0.158 9 0 "[ . 1 . 2]"
1 18 PRO 1.908 0.068 15 0 "[ . 1 . 2]"
1 19 GLY 2.502 0.102 17 0 "[ . 1 . 2]"
1 20 THR 8.037 0.205 16 0 "[ . 1 . 2]"
1 21 SER 12.911 0.182 20 0 "[ . 1 . 2]"
1 22 CYS 4.167 0.164 8 0 "[ . 1 . 2]"
1 23 LYS 10.724 0.164 8 0 "[ . 1 . 2]"
1 24 ALA 0.728 0.071 7 0 "[ . 1 . 2]"
1 25 GLU 11.181 0.160 14 0 "[ . 1 . 2]"
1 26 SER 4.548 0.142 4 0 "[ . 1 . 2]"
1 27 ASN 3.758 0.146 10 0 "[ . 1 . 2]"
1 28 GLY 8.131 0.146 10 0 "[ . 1 . 2]"
1 29 VAL 3.076 0.121 1 0 "[ . 1 . 2]"
1 30 SER 7.730 0.129 8 0 "[ . 1 . 2]"
1 31 TYR 13.696 0.169 14 0 "[ . 1 . 2]"
1 32 CYS 9.013 0.166 8 0 "[ . 1 . 2]"
1 33 ARG 12.404 0.160 8 0 "[ . 1 . 2]"
1 34 LYS 5.519 0.182 20 0 "[ . 1 . 2]"
1 35 ASP 4.164 0.205 16 0 "[ . 1 . 2]"
1 36 GLU 0.021 0.007 5 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 ALA HA 1 2 ILE H 0.000 . 3.480 2.444 2.186 3.547 0.067 7 0 "[ . 1 . 2]" 1
2 1 1 ALA MB 1 2 ILE HA 0.000 . 6.530 4.349 4.137 4.494 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA MB 1 14 CYS HA 0.000 . 6.530 5.153 4.639 5.359 . 0 0 "[ . 1 . 2]" 1
4 1 1 ALA MB 1 15 PRO QD 0.000 . 7.420 4.040 3.692 4.859 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE H 1 2 ILE HB 0.000 . 3.790 2.677 2.546 3.567 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE HA 1 2 ILE QG 0.000 . 3.940 2.555 2.288 2.902 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE HA 1 3 CYS H 0.000 . 2.520 2.327 2.227 2.431 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE HB 1 3 CYS H 0.000 . 4.000 4.009 3.900 4.057 0.057 16 0 "[ . 1 . 2]" 1
9 1 2 ILE MG 1 3 CYS H 0.000 . 5.380 3.514 2.382 3.760 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE MG 1 3 CYS HA 0.000 . 6.530 3.875 3.676 3.968 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE MG 1 3 CYS HB3 0.000 . 6.530 5.299 4.888 5.399 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE MG 1 14 CYS HA 0.000 . 6.530 5.327 5.212 5.372 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE MG 1 14 CYS HB2 0.000 . 6.530 4.852 4.676 5.043 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE MG 1 14 CYS HB3 0.000 . 6.030 3.963 3.772 4.092 . 0 0 "[ . 1 . 2]" 1
15 1 2 ILE MG 1 15 PRO QD 0.000 . 7.420 4.998 4.846 5.287 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 3 CYS HB2 0.000 . 3.610 3.736 3.713 3.762 0.152 17 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 3 CYS HB3 0.000 . 3.240 3.131 3.036 3.207 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS H 1 4 THR H 0.000 . 4.850 4.485 4.424 4.530 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 3 CYS HB2 0.000 . 2.620 2.497 2.487 2.508 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS HA 1 3 CYS HB3 0.000 . 2.710 2.424 2.415 2.430 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HA 1 4 THR H 0.000 . 2.590 2.538 2.491 2.605 0.015 17 0 "[ . 1 . 2]" 1
22 1 3 CYS HA 1 14 CYS HA 0.000 . 6.530 4.850 3.873 5.107 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS HA 1 14 CYS HB2 0.000 . 4.760 4.637 4.467 4.760 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HA 1 14 CYS HB3 0.000 . 3.890 3.102 2.894 3.210 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS HA 1 15 PRO QD 0.000 . 5.370 3.315 2.845 3.497 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HB2 1 4 THR H 0.000 . 2.990 2.246 2.065 2.356 . 0 0 "[ . 1 . 2]" 1
27 1 3 CYS HB2 1 17 CYS H 0.000 . 4.520 2.714 2.591 2.801 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS HB2 1 17 CYS HA 0.000 . 2.870 2.188 2.127 2.276 . 0 0 "[ . 1 . 2]" 1
29 1 3 CYS HB2 1 18 PRO QD 0.000 . 4.940 3.975 3.891 4.090 . 0 0 "[ . 1 . 2]" 1
30 1 3 CYS HB3 1 4 THR H 0.000 . 3.760 3.653 3.543 3.723 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS HB3 1 17 CYS HA 0.000 . 3.080 2.382 2.261 2.457 . 0 0 "[ . 1 . 2]" 1
32 1 3 CYS HB3 1 18 PRO QD 0.000 . 5.500 3.393 3.302 3.459 . 0 0 "[ . 1 . 2]" 1
33 1 4 THR H 1 4 THR HB 0.000 . 2.650 2.502 2.461 2.534 . 0 0 "[ . 1 . 2]" 1
34 1 4 THR H 1 16 CYS HA 0.000 . 3.140 2.683 2.540 2.800 . 0 0 "[ . 1 . 2]" 1
35 1 4 THR H 1 17 CYS H 0.000 . 3.390 3.368 3.177 3.403 0.013 2 0 "[ . 1 . 2]" 1
36 1 4 THR H 1 17 CYS HA 0.000 . 4.420 4.323 4.247 4.429 0.009 4 0 "[ . 1 . 2]" 1
37 1 4 THR HB 1 5 GLY H 0.000 . 2.490 1.982 1.961 2.002 . 0 0 "[ . 1 . 2]" 1
38 1 4 THR HB 1 11 ALA MB 0.000 . 6.400 4.916 4.755 5.137 . 0 0 "[ . 1 . 2]" 1
39 1 4 THR HB 1 14 CYS HB2 0.000 . 5.500 5.522 5.491 5.539 0.039 20 0 "[ . 1 . 2]" 1
40 1 4 THR HB 1 14 CYS HB3 0.000 . 5.500 5.478 5.190 5.526 0.026 4 0 "[ . 1 . 2]" 1
41 1 4 THR HB 1 16 CYS H 0.000 . 5.500 5.007 4.786 5.079 . 0 0 "[ . 1 . 2]" 1
42 1 4 THR HB 1 16 CYS HA 0.000 . 2.560 2.575 2.551 2.598 0.038 17 0 "[ . 1 . 2]" 1
43 1 4 THR HB 1 17 CYS H 0.000 . 4.350 3.866 3.775 3.948 . 0 0 "[ . 1 . 2]" 1
44 1 4 THR MG 1 5 GLY H 0.000 . 4.700 2.884 2.683 2.996 . 0 0 "[ . 1 . 2]" 1
45 1 4 THR MG 1 8 ARG H 0.000 . 5.810 4.199 4.067 4.309 . 0 0 "[ . 1 . 2]" 1
46 1 4 THR MG 1 11 ALA H 0.000 . 6.530 4.296 3.951 4.564 . 0 0 "[ . 1 . 2]" 1
47 1 4 THR MG 1 17 CYS H 0.000 . 6.530 4.982 4.887 5.093 . 0 0 "[ . 1 . 2]" 1
48 1 4 THR MG 1 32 CYS H 0.000 . 6.530 4.186 4.012 4.444 . 0 0 "[ . 1 . 2]" 1
49 1 5 GLY H 1 5 GLY HA2 0.000 . 2.930 2.593 2.569 2.635 . 0 0 "[ . 1 . 2]" 1
50 1 5 GLY H 1 5 GLY QA 0.000 . 2.650 2.441 2.427 2.465 . 0 0 "[ . 1 . 2]" 1
51 1 5 GLY H 1 5 GLY HA3 0.000 . 2.930 2.979 2.966 2.984 0.054 20 0 "[ . 1 . 2]" 1
52 1 5 GLY H 1 6 ALA H 0.000 . 4.260 4.044 3.993 4.096 . 0 0 "[ . 1 . 2]" 1
53 1 5 GLY H 1 8 ARG QB 0.000 . 5.270 3.862 3.804 3.967 . 0 0 "[ . 1 . 2]" 1
54 1 5 GLY H 1 8 ARG QD 0.000 . 6.390 5.043 4.577 5.555 . 0 0 "[ . 1 . 2]" 1
55 1 5 GLY H 1 8 ARG QG 0.000 . 6.390 5.630 5.434 5.725 . 0 0 "[ . 1 . 2]" 1
56 1 5 GLY QA 1 6 ALA H 0.000 . 2.450 2.175 2.159 2.193 . 0 0 "[ . 1 . 2]" 1
57 1 5 GLY QA 1 6 ALA MB 0.000 . 7.420 3.788 3.775 3.803 . 0 0 "[ . 1 . 2]" 1
58 1 5 GLY QA 1 17 CYS H 0.000 . 4.960 3.028 2.850 3.376 . 0 0 "[ . 1 . 2]" 1
59 1 5 GLY QA 1 17 CYS HB2 0.000 . 5.650 2.800 2.552 3.251 . 0 0 "[ . 1 . 2]" 1
60 1 5 GLY QA 1 17 CYS HB3 0.000 . 6.300 3.963 3.788 4.237 . 0 0 "[ . 1 . 2]" 1
61 1 5 GLY HA2 1 6 ALA H 0.000 . 2.680 2.228 2.205 2.252 . 0 0 "[ . 1 . 2]" 1
62 1 5 GLY HA3 1 6 ALA H 0.000 . 3.180 3.041 3.008 3.073 . 0 0 "[ . 1 . 2]" 1
63 1 5 GLY O 1 8 ARG H 2.700 2.500 2.700 2.699 2.659 2.722 0.022 19 0 "[ . 1 . 2]" 1
64 1 5 GLY O 1 8 ARG N 3.200 2.900 3.200 3.232 3.211 3.249 0.049 15 0 "[ . 1 . 2]" 1
65 1 6 ALA H 1 6 ALA MB 0.000 . 3.520 2.074 2.055 2.123 . 0 0 "[ . 1 . 2]" 1
66 1 6 ALA H 1 7 ASP H 0.000 . 4.640 4.665 4.659 4.676 0.036 8 0 "[ . 1 . 2]" 1
67 1 6 ALA H 1 17 CYS HB2 0.000 . 5.500 3.554 3.409 3.767 . 0 0 "[ . 1 . 2]" 1
68 1 6 ALA H 1 20 THR MG 0.000 . 5.040 2.096 1.955 2.560 . 0 0 "[ . 1 . 2]" 1
69 1 6 ALA HA 1 7 ASP H 0.000 . 2.400 2.411 2.385 2.429 0.029 20 0 "[ . 1 . 2]" 1
70 1 6 ALA HA 1 8 ARG H 0.000 . 3.520 3.302 3.267 3.332 . 0 0 "[ . 1 . 2]" 1
71 1 6 ALA HA 1 32 CYS HB2 0.000 . 3.700 2.349 2.018 2.571 . 0 0 "[ . 1 . 2]" 1
72 1 6 ALA HA 1 32 CYS HB3 0.000 . 3.890 2.524 2.311 2.810 . 0 0 "[ . 1 . 2]" 1
73 1 6 ALA HA 1 34 LYS H 0.000 . 5.500 3.837 3.627 4.317 . 0 0 "[ . 1 . 2]" 1
74 1 6 ALA HA 1 34 LYS QD 0.000 . 6.390 5.165 4.649 5.623 . 0 0 "[ . 1 . 2]" 1
75 1 6 ALA MB 1 7 ASP HB2 0.000 . 5.660 3.086 3.059 3.165 . 0 0 "[ . 1 . 2]" 1
76 1 6 ALA MB 1 7 ASP HB3 0.000 . 5.690 4.575 4.559 4.599 . 0 0 "[ . 1 . 2]" 1
77 1 6 ALA MB 1 20 THR HA 0.000 . 6.530 3.776 3.342 4.168 . 0 0 "[ . 1 . 2]" 1
78 1 6 ALA MB 1 20 THR HB 0.000 . 6.530 2.710 2.152 3.039 . 0 0 "[ . 1 . 2]" 1
79 1 6 ALA MB 1 23 LYS QE 0.000 . 7.420 5.374 5.280 5.440 . 0 0 "[ . 1 . 2]" 1
80 1 6 ALA MB 1 33 ARG HA 0.000 . 5.850 3.071 2.943 3.220 . 0 0 "[ . 1 . 2]" 1
81 1 6 ALA MB 1 33 ARG QD 0.000 . 7.420 4.395 4.209 4.688 . 0 0 "[ . 1 . 2]" 1
82 1 6 ALA MB 1 34 LYS H 0.000 . 5.970 2.167 1.958 2.655 . 0 0 "[ . 1 . 2]" 1
83 1 6 ALA MB 1 34 LYS HA 0.000 . 5.630 2.785 2.285 3.405 . 0 0 "[ . 1 . 2]" 1
84 1 6 ALA MB 1 34 LYS QD 0.000 . 6.670 2.675 2.224 3.303 . 0 0 "[ . 1 . 2]" 1
85 1 6 ALA MB 1 34 LYS QG 0.000 . 6.120 3.046 1.846 4.108 . 0 0 "[ . 1 . 2]" 1
86 1 7 ASP H 1 7 ASP HA 0.000 . 2.590 2.337 2.334 2.339 . 0 0 "[ . 1 . 2]" 1
87 1 7 ASP H 1 7 ASP HB2 0.000 . 4.030 3.205 3.187 3.244 . 0 0 "[ . 1 . 2]" 1
88 1 7 ASP H 1 8 ARG H 0.000 . 2.930 2.860 2.793 2.898 . 0 0 "[ . 1 . 2]" 1
89 1 7 ASP H 1 20 THR MG 0.000 . 6.530 4.382 4.159 4.687 . 0 0 "[ . 1 . 2]" 1
90 1 7 ASP H 1 32 CYS H 0.000 . 4.600 4.615 4.474 4.684 0.084 2 0 "[ . 1 . 2]" 1
91 1 7 ASP H 1 32 CYS O 2.700 2.500 2.700 2.395 2.363 2.454 0.137 15 0 "[ . 1 . 2]" 1
92 1 7 ASP H 1 33 ARG HA 0.000 . 3.390 2.257 2.161 2.360 . 0 0 "[ . 1 . 2]" 1
93 1 7 ASP H 1 33 ARG QD 0.000 . 6.260 2.924 2.646 3.303 . 0 0 "[ . 1 . 2]" 1
94 1 7 ASP H 1 34 LYS H 0.000 . 5.000 3.274 2.999 3.647 . 0 0 "[ . 1 . 2]" 1
95 1 7 ASP HA 1 7 ASP HB2 0.000 . 2.930 2.973 2.973 2.974 0.044 20 0 "[ . 1 . 2]" 1
96 1 7 ASP HA 1 7 ASP HB3 0.000 . 2.800 2.676 2.674 2.677 . 0 0 "[ . 1 . 2]" 1
97 1 7 ASP HA 1 8 ARG H 0.000 . 3.360 3.055 3.036 3.088 . 0 0 "[ . 1 . 2]" 1
98 1 7 ASP HA 1 31 TYR HB2 0.000 . 5.500 5.223 4.856 5.475 . 0 0 "[ . 1 . 2]" 1
99 1 7 ASP HA 1 31 TYR HB3 0.000 . 4.320 4.332 4.310 4.347 0.027 9 0 "[ . 1 . 2]" 1
100 1 7 ASP HA 1 32 CYS H 0.000 . 5.410 4.926 4.754 5.178 . 0 0 "[ . 1 . 2]" 1
101 1 7 ASP HA 1 33 ARG HA 0.000 . 3.670 3.746 3.725 3.762 0.092 13 0 "[ . 1 . 2]" 1
102 1 7 ASP HB2 1 8 ARG H 0.000 . 4.330 4.091 4.043 4.113 . 0 0 "[ . 1 . 2]" 1
103 1 7 ASP HB3 1 8 ARG H 0.000 . 5.020 4.280 4.260 4.287 . 0 0 "[ . 1 . 2]" 1
104 1 7 ASP N 1 32 CYS O 3.200 2.900 3.200 2.989 2.922 3.134 . 0 0 "[ . 1 . 2]" 1
105 1 8 ARG H 1 8 ARG HB2 0.000 . 3.360 2.640 2.622 2.661 . 0 0 "[ . 1 . 2]" 1
106 1 8 ARG H 1 8 ARG QB 0.000 . 2.920 2.544 2.527 2.559 . 0 0 "[ . 1 . 2]" 1
107 1 8 ARG H 1 8 ARG HB3 0.000 . 3.360 3.324 3.303 3.358 . 0 0 "[ . 1 . 2]" 1
108 1 8 ARG H 1 8 ARG QG 0.000 . 5.000 4.083 3.972 4.189 . 0 0 "[ . 1 . 2]" 1
109 1 8 ARG H 1 31 TYR QD 0.000 . 7.650 4.770 4.567 4.951 . 0 0 "[ . 1 . 2]" 1
110 1 8 ARG H 1 32 CYS H 0.000 . 3.640 2.955 2.843 3.076 . 0 0 "[ . 1 . 2]" 1
111 1 8 ARG HA 1 8 ARG QD 0.000 . 4.560 3.460 2.833 3.717 . 0 0 "[ . 1 . 2]" 1
112 1 8 ARG HA 1 9 PRO HD2 0.000 . 2.680 2.721 2.710 2.735 0.055 9 0 "[ . 1 . 2]" 1
113 1 8 ARG HA 1 9 PRO QD 0.000 . 2.400 2.099 2.085 2.116 . 0 0 "[ . 1 . 2]" 1
114 1 8 ARG HA 1 9 PRO HD3 0.000 . 2.680 2.183 2.165 2.205 . 0 0 "[ . 1 . 2]" 1
115 1 8 ARG HA 1 9 PRO QG 0.000 . 5.810 4.066 4.054 4.083 . 0 0 "[ . 1 . 2]" 1
116 1 8 ARG QB 1 9 PRO QD 0.000 . 4.130 2.593 2.519 2.658 . 0 0 "[ . 1 . 2]" 1
117 1 8 ARG HB2 1 9 PRO HD2 0.000 . 5.500 3.884 3.843 3.921 . 0 0 "[ . 1 . 2]" 1
118 1 8 ARG HB2 1 9 PRO HD3 0.000 . 5.500 4.545 4.523 4.567 . 0 0 "[ . 1 . 2]" 1
119 1 8 ARG HB2 1 31 TYR QD 0.000 . 7.650 5.917 5.815 6.041 . 0 0 "[ . 1 . 2]" 1
120 1 8 ARG HB3 1 9 PRO HD2 0.000 . 5.500 2.704 2.613 2.784 . 0 0 "[ . 1 . 2]" 1
121 1 8 ARG HB3 1 9 PRO HD3 0.000 . 5.500 3.817 3.762 3.866 . 0 0 "[ . 1 . 2]" 1
122 1 8 ARG HB3 1 31 TYR QD 0.000 . 7.650 5.268 5.200 5.390 . 0 0 "[ . 1 . 2]" 1
123 1 8 ARG QD 1 9 PRO QD 0.000 . 7.280 3.177 1.966 3.805 . 0 0 "[ . 1 . 2]" 1
124 1 8 ARG QG 1 9 PRO HD2 0.000 . 6.390 1.952 1.908 2.049 . 0 0 "[ . 1 . 2]" 1
125 1 8 ARG QG 1 9 PRO HD3 0.000 . 6.390 2.474 2.378 2.635 . 0 0 "[ . 1 . 2]" 1
126 1 9 PRO HA 1 10 CYS H 0.000 . 2.520 2.210 2.205 2.217 . 0 0 "[ . 1 . 2]" 1
127 1 9 PRO HA 1 31 TYR HA 0.000 . 2.430 1.978 1.959 1.994 . 0 0 "[ . 1 . 2]" 1
128 1 9 PRO HA 1 31 TYR HB2 0.000 . 5.500 4.292 4.162 4.370 . 0 0 "[ . 1 . 2]" 1
129 1 9 PRO HA 1 31 TYR HB3 0.000 . 4.940 3.188 2.979 3.366 . 0 0 "[ . 1 . 2]" 1
130 1 9 PRO HA 1 31 TYR QD 0.000 . 6.690 2.208 2.028 2.467 . 0 0 "[ . 1 . 2]" 1
131 1 9 PRO HA 1 32 CYS H 0.000 . 3.420 3.431 3.407 3.467 0.047 4 0 "[ . 1 . 2]" 1
132 1 9 PRO HB2 1 31 TYR HA 0.000 . 5.100 4.550 4.521 4.581 . 0 0 "[ . 1 . 2]" 1
133 1 9 PRO HB3 1 31 TYR HA 0.000 . 4.660 4.118 4.089 4.137 . 0 0 "[ . 1 . 2]" 1
134 1 9 PRO HB3 1 31 TYR QD 0.000 . 7.650 2.557 2.296 2.869 . 0 0 "[ . 1 . 2]" 1
135 1 9 PRO QD 1 31 TYR QD 0.000 . 6.740 3.040 2.874 3.113 . 0 0 "[ . 1 . 2]" 1
136 1 9 PRO HD2 1 31 TYR QD 0.000 . 7.280 4.305 4.151 4.414 . 0 0 "[ . 1 . 2]" 1
137 1 9 PRO HD3 1 31 TYR QD 0.000 . 7.280 3.108 2.930 3.182 . 0 0 "[ . 1 . 2]" 1
138 1 9 PRO QG 1 31 TYR QD 0.000 . 8.110 3.670 3.463 3.875 . 0 0 "[ . 1 . 2]" 1
139 1 10 CYS H 1 10 CYS HB2 0.000 . 3.020 2.521 2.419 2.631 . 0 0 "[ . 1 . 2]" 1
140 1 10 CYS H 1 10 CYS HB3 0.000 . 3.830 3.619 3.610 3.624 . 0 0 "[ . 1 . 2]" 1
141 1 10 CYS H 1 30 SER O 2.700 2.500 2.700 2.409 2.400 2.424 0.100 11 0 "[ . 1 . 2]" 1
142 1 10 CYS H 1 31 TYR H 0.000 . 4.360 4.361 4.281 4.390 0.030 17 0 "[ . 1 . 2]" 1
143 1 10 CYS H 1 31 TYR HA 0.000 . 2.710 2.112 2.054 2.191 . 0 0 "[ . 1 . 2]" 1
144 1 10 CYS H 1 31 TYR HB3 0.000 . 5.500 4.433 4.326 4.552 . 0 0 "[ . 1 . 2]" 1
145 1 10 CYS H 1 31 TYR QD 0.000 . 7.650 4.184 4.069 4.320 . 0 0 "[ . 1 . 2]" 1
146 1 10 CYS H 1 32 CYS H 0.000 . 3.670 3.498 3.327 3.662 . 0 0 "[ . 1 . 2]" 1
147 1 10 CYS HA 1 10 CYS HB3 0.000 . 2.740 2.505 2.456 2.555 . 0 0 "[ . 1 . 2]" 1
148 1 10 CYS HA 1 11 ALA H 0.000 . 2.520 2.521 2.469 2.553 0.033 8 0 "[ . 1 . 2]" 1
149 1 10 CYS HA 1 11 ALA MB 0.000 . 6.530 3.876 3.814 3.926 . 0 0 "[ . 1 . 2]" 1
150 1 10 CYS HB2 1 11 ALA H 0.000 . 3.520 3.524 3.502 3.535 0.015 7 0 "[ . 1 . 2]" 1
151 1 10 CYS HB2 1 30 SER HB3 0.000 . 3.980 3.764 3.216 4.002 0.022 1 0 "[ . 1 . 2]" 1
152 1 10 CYS HB3 1 11 ALA H 0.000 . 3.240 2.320 2.221 2.445 . 0 0 "[ . 1 . 2]" 1
153 1 10 CYS HB3 1 30 SER HB3 0.000 . 5.380 4.998 4.564 5.224 . 0 0 "[ . 1 . 2]" 1
154 1 10 CYS N 1 30 SER O 3.200 2.900 3.200 3.265 3.244 3.288 0.088 18 0 "[ . 1 . 2]" 1
155 1 11 ALA HA 1 12 ALA H 0.000 . 2.400 2.368 2.346 2.398 . 0 0 "[ . 1 . 2]" 1
156 1 11 ALA MB 1 13 CYS H 0.000 . 4.790 3.334 3.188 3.464 . 0 0 "[ . 1 . 2]" 1
157 1 11 ALA MB 1 13 CYS HB2 0.000 . 6.530 5.015 4.950 5.074 . 0 0 "[ . 1 . 2]" 1
158 1 11 ALA MB 1 14 CYS H 0.000 . 5.500 2.636 2.451 2.780 . 0 0 "[ . 1 . 2]" 1
159 1 11 ALA MB 1 14 CYS HB2 0.000 . 5.500 2.187 2.083 2.337 . 0 0 "[ . 1 . 2]" 1
160 1 11 ALA MB 1 14 CYS HB3 0.000 . 5.000 3.726 3.660 3.828 . 0 0 "[ . 1 . 2]" 1
161 1 11 ALA O 1 14 CYS H 2.700 2.500 2.700 2.459 2.451 2.468 0.049 8 0 "[ . 1 . 2]" 1
162 1 11 ALA O 1 14 CYS N 3.200 2.900 3.200 3.213 3.202 3.231 0.031 10 0 "[ . 1 . 2]" 1
163 1 12 ALA H 1 13 CYS H 0.000 . 3.240 3.134 3.115 3.152 . 0 0 "[ . 1 . 2]" 1
164 1 12 ALA H 1 14 CYS H 0.000 . 6.390 4.110 4.037 4.146 . 0 0 "[ . 1 . 2]" 1
165 1 13 CYS H 1 13 CYS HB2 0.000 . 3.800 3.629 3.627 3.632 . 0 0 "[ . 1 . 2]" 1
166 1 13 CYS H 1 13 CYS HB3 0.000 . 2.800 2.595 2.575 2.630 . 0 0 "[ . 1 . 2]" 1
167 1 13 CYS H 1 14 CYS H 0.000 . 3.520 2.932 2.887 2.971 . 0 0 "[ . 1 . 2]" 1
168 1 13 CYS HA 1 13 CYS HB2 0.000 . 2.620 2.505 2.497 2.518 . 0 0 "[ . 1 . 2]" 1
169 1 13 CYS HA 1 13 CYS HB3 0.000 . 2.590 2.427 2.415 2.434 . 0 0 "[ . 1 . 2]" 1
170 1 13 CYS HA 1 14 CYS HA 0.000 . 4.500 4.468 4.412 4.509 0.009 18 0 "[ . 1 . 2]" 1
171 1 13 CYS HB2 1 14 CYS HA 0.000 . 5.500 3.709 3.513 3.835 . 0 0 "[ . 1 . 2]" 1
172 1 13 CYS HB3 1 14 CYS H 0.000 . 4.480 4.140 4.116 4.172 . 0 0 "[ . 1 . 2]" 1
173 1 14 CYS H 1 14 CYS HB2 0.000 . 3.140 2.492 2.453 2.516 . 0 0 "[ . 1 . 2]" 1
174 1 14 CYS H 1 14 CYS HB3 0.000 . 4.040 3.701 3.681 3.714 . 0 0 "[ . 1 . 2]" 1
175 1 14 CYS H 1 15 PRO QD 0.000 . 6.390 4.311 4.048 4.381 . 0 0 "[ . 1 . 2]" 1
176 1 14 CYS HA 1 14 CYS HB2 0.000 . 2.960 3.023 3.021 3.024 0.064 7 0 "[ . 1 . 2]" 1
177 1 14 CYS HA 1 14 CYS HB3 0.000 . 2.800 2.496 2.484 2.516 . 0 0 "[ . 1 . 2]" 1
178 1 14 CYS HA 1 15 PRO HA 0.000 . 4.420 4.493 4.481 4.529 0.109 18 0 "[ . 1 . 2]" 1
179 1 14 CYS HA 1 15 PRO QD 0.000 . 3.600 1.924 1.916 1.992 . 0 0 "[ . 1 . 2]" 1
180 1 14 CYS HA 1 15 PRO HG2 0.000 . 5.500 4.534 4.457 4.565 . 0 0 "[ . 1 . 2]" 1
181 1 14 CYS HA 1 15 PRO QG 0.000 . 4.960 3.887 3.880 3.922 . 0 0 "[ . 1 . 2]" 1
182 1 14 CYS HA 1 15 PRO HG3 0.000 . 5.500 4.230 4.212 4.352 . 0 0 "[ . 1 . 2]" 1
183 1 14 CYS HB2 1 15 PRO QD 0.000 . 6.390 4.064 3.959 4.316 . 0 0 "[ . 1 . 2]" 1
184 1 14 CYS HB3 1 15 PRO QD 0.000 . 5.430 2.921 2.713 3.458 . 0 0 "[ . 1 . 2]" 1
185 1 15 PRO HA 1 16 CYS H 0.000 . 2.460 2.485 2.477 2.493 0.033 9 0 "[ . 1 . 2]" 1
186 1 15 PRO QG 1 16 CYS H 0.000 . 4.720 4.225 4.219 4.231 . 0 0 "[ . 1 . 2]" 1
187 1 15 PRO HG2 1 16 CYS H 0.000 . 5.500 4.493 4.486 4.499 . 0 0 "[ . 1 . 2]" 1
188 1 15 PRO HG3 1 16 CYS H 0.000 . 5.500 5.138 5.131 5.146 . 0 0 "[ . 1 . 2]" 1
189 1 16 CYS H 1 16 CYS HB2 0.000 . 4.050 2.609 2.555 2.674 . 0 0 "[ . 1 . 2]" 1
190 1 16 CYS H 1 22 CYS HB2 0.000 . 6.000 3.200 2.951 3.579 . 0 0 "[ . 1 . 2]" 1
191 1 16 CYS HA 1 16 CYS HB2 0.000 . 2.990 3.029 3.027 3.031 0.041 14 0 "[ . 1 . 2]" 1
192 1 16 CYS HA 1 16 CYS HB3 0.000 . 2.770 2.428 2.401 2.446 . 0 0 "[ . 1 . 2]" 1
193 1 16 CYS HA 1 17 CYS H 0.000 . 2.460 2.368 2.293 2.398 . 0 0 "[ . 1 . 2]" 1
194 1 16 CYS HA 1 17 CYS HA 0.000 . 5.040 4.389 4.380 4.395 . 0 0 "[ . 1 . 2]" 1
195 1 16 CYS HA 1 32 CYS HB2 0.000 . 5.500 4.773 4.596 4.970 . 0 0 "[ . 1 . 2]" 1
196 1 16 CYS HA 1 32 CYS HB3 0.000 . 5.500 4.236 4.078 4.390 . 0 0 "[ . 1 . 2]" 1
197 1 16 CYS HB2 1 17 CYS H 0.000 . 3.890 3.642 3.556 3.756 . 0 0 "[ . 1 . 2]" 1
198 1 16 CYS HB2 1 21 SER HA 0.000 . 4.610 2.629 2.439 2.990 . 0 0 "[ . 1 . 2]" 1
199 1 16 CYS HB2 1 22 CYS H 0.000 . 5.910 3.578 3.157 3.904 . 0 0 "[ . 1 . 2]" 1
200 1 16 CYS HB2 1 32 CYS HB2 0.000 . 5.220 5.171 5.037 5.258 0.038 18 0 "[ . 1 . 2]" 1
201 1 16 CYS HB2 1 32 CYS HB3 0.000 . 4.480 3.695 3.594 3.793 . 0 0 "[ . 1 . 2]" 1
202 1 16 CYS HB3 1 17 CYS H 0.000 . 3.300 2.652 2.588 2.824 . 0 0 "[ . 1 . 2]" 1
203 1 16 CYS HB3 1 20 THR HB 0.000 . 5.500 3.036 2.750 3.187 . 0 0 "[ . 1 . 2]" 1
204 1 16 CYS HB3 1 21 SER HA 0.000 . 6.380 3.960 3.771 4.336 . 0 0 "[ . 1 . 2]" 1
205 1 16 CYS HB3 1 32 CYS HB2 0.000 . 4.720 3.696 3.549 3.773 . 0 0 "[ . 1 . 2]" 1
206 1 16 CYS HB3 1 32 CYS HB3 0.000 . 3.730 2.431 2.369 2.532 . 0 0 "[ . 1 . 2]" 1
207 1 17 CYS H 1 17 CYS HB2 0.000 . 2.770 2.428 2.395 2.469 . 0 0 "[ . 1 . 2]" 1
208 1 17 CYS H 1 17 CYS HB3 0.000 . 3.480 3.557 3.553 3.559 0.079 2 0 "[ . 1 . 2]" 1
209 1 17 CYS H 1 18 PRO QD 0.000 . 6.300 4.423 4.420 4.428 . 0 0 "[ . 1 . 2]" 1
210 1 17 CYS H 1 20 THR MG 0.000 . 6.530 3.951 3.764 4.037 . 0 0 "[ . 1 . 2]" 1
211 1 17 CYS H 1 20 THR OG1 2.700 2.500 2.700 2.827 2.804 2.858 0.158 9 0 "[ . 1 . 2]" 1
212 1 17 CYS H 1 32 CYS HB3 0.000 . 5.500 4.554 4.455 4.677 . 0 0 "[ . 1 . 2]" 1
213 1 17 CYS HA 1 17 CYS HB3 0.000 . 2.960 2.512 2.488 2.533 . 0 0 "[ . 1 . 2]" 1
214 1 17 CYS HA 1 18 PRO HD2 0.000 . 2.620 2.681 2.666 2.688 0.068 15 0 "[ . 1 . 2]" 1
215 1 17 CYS HA 1 18 PRO HD3 0.000 . 2.620 2.412 2.378 2.447 . 0 0 "[ . 1 . 2]" 1
216 1 17 CYS HA 1 18 PRO QG 0.000 . 5.650 4.189 4.170 4.206 . 0 0 "[ . 1 . 2]" 1
217 1 17 CYS HB2 1 18 PRO HD2 0.000 . 4.480 3.427 3.394 3.447 . 0 0 "[ . 1 . 2]" 1
218 1 17 CYS HB2 1 18 PRO QD 0.000 . 3.900 3.328 3.299 3.344 . 0 0 "[ . 1 . 2]" 1
219 1 17 CYS HB2 1 18 PRO HD3 0.000 . 4.480 4.514 4.498 4.532 0.052 9 0 "[ . 1 . 2]" 1
220 1 17 CYS HB3 1 18 PRO HD2 0.000 . 3.610 1.819 1.797 1.845 . 0 0 "[ . 1 . 2]" 1
221 1 17 CYS HB3 1 18 PRO QD 0.000 . 3.080 1.809 1.787 1.834 . 0 0 "[ . 1 . 2]" 1
222 1 17 CYS HB3 1 18 PRO HD3 0.000 . 3.610 3.201 3.193 3.212 . 0 0 "[ . 1 . 2]" 1
223 1 17 CYS N 1 20 THR OG1 3.200 2.900 3.200 3.037 2.930 3.134 . 0 0 "[ . 1 . 2]" 1
224 1 17 CYS O 1 20 THR H 2.700 2.500 2.700 2.389 2.372 2.439 0.128 18 0 "[ . 1 . 2]" 1
225 1 17 CYS O 1 20 THR N 3.200 2.900 3.200 3.194 3.156 3.208 0.008 6 0 "[ . 1 . 2]" 1
226 1 18 PRO HA 1 19 GLY H 0.000 . 2.490 2.189 2.171 2.222 . 0 0 "[ . 1 . 2]" 1
227 1 18 PRO HB3 1 19 GLY H 0.000 . 4.330 4.163 4.005 4.337 0.007 2 0 "[ . 1 . 2]" 1
228 1 19 GLY H 1 20 THR H 0.000 . 2.830 2.592 1.988 2.761 . 0 0 "[ . 1 . 2]" 1
229 1 19 GLY QA 1 20 THR HA 0.000 . 5.120 4.066 4.061 4.095 . 0 0 "[ . 1 . 2]" 1
230 1 19 GLY HA2 1 20 THR H 0.000 . 3.480 3.491 3.190 3.509 0.029 17 0 "[ . 1 . 2]" 1
231 1 19 GLY HA3 1 20 THR H 0.000 . 3.480 2.866 2.805 3.410 . 0 0 "[ . 1 . 2]" 1
232 1 19 GLY O 1 35 ASP H 2.700 2.500 2.700 2.459 2.398 2.629 0.102 17 0 "[ . 1 . 2]" 1
233 1 19 GLY O 1 35 ASP N 3.200 2.900 3.200 3.216 3.064 3.279 0.079 13 0 "[ . 1 . 2]" 1
234 1 20 THR H 1 20 THR HB 0.000 . 3.920 3.701 3.681 3.880 . 0 0 "[ . 1 . 2]" 1
235 1 20 THR H 1 21 SER H 0.000 . 4.720 4.574 4.419 4.591 . 0 0 "[ . 1 . 2]" 1
236 1 20 THR HA 1 20 THR HB 0.000 . 2.490 2.450 2.419 2.488 . 0 0 "[ . 1 . 2]" 1
237 1 20 THR HA 1 21 SER H 0.000 . 2.620 2.393 2.346 2.497 . 0 0 "[ . 1 . 2]" 1
238 1 20 THR HA 1 32 CYS HB3 0.000 . 5.500 4.756 4.723 4.791 . 0 0 "[ . 1 . 2]" 1
239 1 20 THR HA 1 33 ARG H 0.000 . 4.140 4.148 4.088 4.173 0.033 7 0 "[ . 1 . 2]" 1
240 1 20 THR HA 1 34 LYS HA 0.000 . 2.620 2.093 1.967 2.247 . 0 0 "[ . 1 . 2]" 1
241 1 20 THR HA 1 35 ASP H 0.000 . 3.050 2.506 1.908 2.972 . 0 0 "[ . 1 . 2]" 1
242 1 20 THR HA 1 35 ASP HA 0.000 . 4.600 4.678 4.629 4.805 0.205 16 0 "[ . 1 . 2]" 1
243 1 20 THR HB 1 21 SER H 0.000 . 2.770 2.756 2.615 2.795 0.025 11 0 "[ . 1 . 2]" 1
244 1 20 THR HB 1 32 CYS HB2 0.000 . 3.830 3.867 3.846 3.887 0.057 19 0 "[ . 1 . 2]" 1
245 1 20 THR HB 1 32 CYS HB3 0.000 . 3.390 2.571 2.492 2.712 . 0 0 "[ . 1 . 2]" 1
246 1 20 THR HB 1 33 ARG H 0.000 . 4.110 3.105 2.897 3.203 . 0 0 "[ . 1 . 2]" 1
247 1 20 THR HB 1 34 LYS HA 0.000 . 3.860 3.152 2.842 3.406 . 0 0 "[ . 1 . 2]" 1
248 1 20 THR MG 1 21 SER H 0.000 . 5.440 3.965 3.880 4.018 . 0 0 "[ . 1 . 2]" 1
249 1 20 THR MG 1 34 LYS H 0.000 . 5.880 3.343 2.789 3.700 . 0 0 "[ . 1 . 2]" 1
250 1 20 THR MG 1 35 ASP H 0.000 . 4.850 3.671 3.418 3.892 . 0 0 "[ . 1 . 2]" 1
251 1 21 SER H 1 21 SER HB2 0.000 . 3.830 3.320 3.052 3.625 . 0 0 "[ . 1 . 2]" 1
252 1 21 SER H 1 21 SER QB 0.000 . 3.560 3.112 2.944 3.267 . 0 0 "[ . 1 . 2]" 1
253 1 21 SER H 1 21 SER HB3 0.000 . 3.830 3.821 3.611 3.904 0.074 10 0 "[ . 1 . 2]" 1
254 1 21 SER H 1 22 CYS H 0.000 . 4.760 4.481 4.373 4.532 . 0 0 "[ . 1 . 2]" 1
255 1 21 SER H 1 32 CYS HA 0.000 . 4.140 4.128 3.983 4.183 0.043 7 0 "[ . 1 . 2]" 1
256 1 21 SER H 1 32 CYS HB3 0.000 . 5.500 3.717 3.357 3.912 . 0 0 "[ . 1 . 2]" 1
257 1 21 SER H 1 33 ARG H 0.000 . 2.930 2.546 2.295 2.671 . 0 0 "[ . 1 . 2]" 1
258 1 21 SER H 1 33 ARG O 2.700 2.500 2.700 2.378 2.356 2.411 0.144 11 0 "[ . 1 . 2]" 1
259 1 21 SER H 1 34 LYS HA 0.000 . 3.640 3.791 3.754 3.822 0.182 20 0 "[ . 1 . 2]" 1
260 1 21 SER H 1 35 ASP H 0.000 . 4.510 4.014 3.032 4.549 0.039 14 0 "[ . 1 . 2]" 1
261 1 21 SER HA 1 21 SER HB2 0.000 . 2.930 2.887 2.736 2.970 0.040 20 0 "[ . 1 . 2]" 1
262 1 21 SER HA 1 21 SER QB 0.000 . 2.710 2.184 2.160 2.218 . 0 0 "[ . 1 . 2]" 1
263 1 21 SER HA 1 21 SER HB3 0.000 . 2.930 2.262 2.233 2.289 . 0 0 "[ . 1 . 2]" 1
264 1 21 SER HA 1 22 CYS H 0.000 . 2.560 2.325 2.226 2.398 . 0 0 "[ . 1 . 2]" 1
265 1 21 SER HA 1 22 CYS HB2 0.000 . 6.000 4.446 4.414 4.485 . 0 0 "[ . 1 . 2]" 1
266 1 21 SER HB2 1 22 CYS H 0.000 . 3.360 3.213 2.683 3.394 0.034 14 0 "[ . 1 . 2]" 1
267 1 21 SER HB3 1 22 CYS H 0.000 . 3.360 3.187 2.854 3.406 0.046 4 0 "[ . 1 . 2]" 1
268 1 21 SER N 1 33 ARG O 3.200 2.900 3.200 3.323 3.278 3.336 0.136 18 0 "[ . 1 . 2]" 1
269 1 21 SER O 1 33 ARG H 2.700 2.500 2.700 2.377 2.340 2.400 0.160 8 0 "[ . 1 . 2]" 1
270 1 21 SER O 1 33 ARG N 3.200 2.900 3.200 3.206 3.099 3.247 0.047 17 0 "[ . 1 . 2]" 1
271 1 22 CYS H 1 22 CYS HB2 0.000 . 2.770 2.594 2.302 2.742 . 0 0 "[ . 1 . 2]" 1
272 1 22 CYS H 1 22 CYS HB3 0.000 . 2.830 2.671 2.623 2.840 0.010 8 0 "[ . 1 . 2]" 1
273 1 22 CYS H 1 23 LYS H 0.000 . 4.450 4.527 4.472 4.614 0.164 8 0 "[ . 1 . 2]" 1
274 1 22 CYS HA 1 23 LYS H 0.000 . 2.460 2.167 2.146 2.221 . 0 0 "[ . 1 . 2]" 1
275 1 22 CYS HA 1 32 CYS HA 0.000 . 2.820 2.381 2.124 2.514 . 0 0 "[ . 1 . 2]" 1
276 1 22 CYS HA 1 33 ARG H 0.000 . 4.200 4.160 4.069 4.222 0.022 19 0 "[ . 1 . 2]" 1
277 1 22 CYS HB2 1 23 LYS H 0.000 . 4.140 4.242 4.153 4.289 0.149 19 0 "[ . 1 . 2]" 1
278 1 22 CYS HB3 1 23 LYS H 0.000 . 4.820 3.964 3.680 4.058 . 0 0 "[ . 1 . 2]" 1
279 1 23 LYS H 1 23 LYS HG2 0.000 . 5.500 2.439 1.987 4.857 . 0 0 "[ . 1 . 2]" 1
280 1 23 LYS H 1 23 LYS HG3 0.000 . 5.500 3.505 2.964 4.362 . 0 0 "[ . 1 . 2]" 1
281 1 23 LYS H 1 24 ALA H 0.000 . 4.540 4.297 4.192 4.444 . 0 0 "[ . 1 . 2]" 1
282 1 23 LYS H 1 31 TYR H 0.000 . 3.300 3.286 3.133 3.345 0.045 19 0 "[ . 1 . 2]" 1
283 1 23 LYS H 1 31 TYR O 2.700 2.500 2.700 2.374 2.351 2.420 0.149 9 0 "[ . 1 . 2]" 1
284 1 23 LYS H 1 32 CYS HA 0.000 . 3.480 3.312 2.991 3.475 . 0 0 "[ . 1 . 2]" 1
285 1 23 LYS HA 1 24 ALA H 0.000 . 2.620 2.328 2.185 2.615 . 0 0 "[ . 1 . 2]" 1
286 1 23 LYS QB 1 24 ALA H 0.000 . 4.500 2.906 2.116 3.311 . 0 0 "[ . 1 . 2]" 1
287 1 23 LYS QB 1 30 SER HA 0.000 . 6.390 5.370 4.570 5.655 . 0 0 "[ . 1 . 2]" 1
288 1 23 LYS QB 1 31 TYR H 0.000 . 6.390 4.610 3.307 5.024 . 0 0 "[ . 1 . 2]" 1
289 1 23 LYS QG 1 24 ALA H 0.000 . 6.390 4.082 3.153 4.506 . 0 0 "[ . 1 . 2]" 1
290 1 23 LYS QG 1 33 ARG HD3 0.000 . 4.540 3.987 3.655 4.131 . 0 0 "[ . 1 . 2]" 1
291 1 23 LYS N 1 31 TYR O 3.200 2.900 3.200 3.256 3.046 3.318 0.118 20 0 "[ . 1 . 2]" 1
292 1 23 LYS O 1 31 TYR H 2.700 2.500 2.700 2.422 2.382 2.557 0.118 16 0 "[ . 1 . 2]" 1
293 1 23 LYS O 1 31 TYR N 3.200 2.900 3.200 3.246 3.139 3.292 0.092 17 0 "[ . 1 . 2]" 1
294 1 24 ALA H 1 30 SER HA 0.000 . 4.630 4.642 4.546 4.701 0.071 7 0 "[ . 1 . 2]" 1
295 1 24 ALA HA 1 25 GLU H 0.000 . 2.430 2.419 2.342 2.459 0.029 16 0 "[ . 1 . 2]" 1
296 1 24 ALA HA 1 30 SER HA 0.000 . 2.430 2.037 1.993 2.173 . 0 0 "[ . 1 . 2]" 1
297 1 24 ALA HA 1 30 SER HB2 0.000 . 4.350 3.774 3.556 4.165 . 0 0 "[ . 1 . 2]" 1
298 1 24 ALA HA 1 30 SER HB3 0.000 . 3.640 2.796 2.366 3.452 . 0 0 "[ . 1 . 2]" 1
299 1 24 ALA HA 1 31 TYR H 0.000 . 3.610 3.579 3.428 3.632 0.022 13 0 "[ . 1 . 2]" 1
300 1 24 ALA MB 1 25 GLU HA 0.000 . 6.530 4.005 3.957 4.059 . 0 0 "[ . 1 . 2]" 1
301 1 24 ALA MB 1 30 SER HA 0.000 . 4.790 3.669 3.614 3.819 . 0 0 "[ . 1 . 2]" 1
302 1 24 ALA MB 1 30 SER HB2 0.000 . 6.530 4.347 4.004 4.734 . 0 0 "[ . 1 . 2]" 1
303 1 24 ALA MB 1 30 SER HB3 0.000 . 5.780 3.750 3.317 4.270 . 0 0 "[ . 1 . 2]" 1
304 1 25 GLU H 1 25 GLU HA 0.000 . 2.800 2.958 2.957 2.960 0.160 14 0 "[ . 1 . 2]" 1
305 1 25 GLU H 1 25 GLU HB2 0.000 . 3.450 2.536 2.412 2.810 . 0 0 "[ . 1 . 2]" 1
306 1 25 GLU H 1 25 GLU QB 0.000 . 3.270 2.460 2.372 2.603 . 0 0 "[ . 1 . 2]" 1
307 1 25 GLU H 1 25 GLU HB3 0.000 . 3.450 3.400 3.073 3.516 0.066 6 0 "[ . 1 . 2]" 1
308 1 25 GLU H 1 26 SER H 0.000 . 4.290 4.407 4.391 4.432 0.142 4 0 "[ . 1 . 2]" 1
309 1 25 GLU H 1 29 VAL H 0.000 . 4.320 4.134 4.037 4.239 . 0 0 "[ . 1 . 2]" 1
310 1 25 GLU H 1 29 VAL O 2.700 2.500 2.700 2.503 2.471 2.583 0.029 14 0 "[ . 1 . 2]" 1
311 1 25 GLU H 1 30 SER HA 0.000 . 3.080 3.087 3.006 3.119 0.039 14 0 "[ . 1 . 2]" 1
312 1 25 GLU H 1 31 TYR QD 0.000 . 7.650 4.680 4.339 4.933 . 0 0 "[ . 1 . 2]" 1
313 1 25 GLU HA 1 26 SER H 0.000 . 3.120 2.565 2.493 2.619 . 0 0 "[ . 1 . 2]" 1
314 1 25 GLU HA 1 26 SER QB 0.000 . 5.120 4.302 4.240 4.348 . 0 0 "[ . 1 . 2]" 1
315 1 25 GLU QB 1 26 SER H 0.000 . 3.220 2.348 2.192 2.666 . 0 0 "[ . 1 . 2]" 1
316 1 25 GLU QB 1 27 ASN H 0.000 . 5.270 2.365 2.298 2.480 . 0 0 "[ . 1 . 2]" 1
317 1 25 GLU QB 1 30 SER HA 0.000 . 5.350 3.571 3.355 3.789 . 0 0 "[ . 1 . 2]" 1
318 1 25 GLU QB 1 31 TYR QD 0.000 . 7.120 3.143 2.805 3.482 . 0 0 "[ . 1 . 2]" 1
319 1 25 GLU HB2 1 26 SER H 0.000 . 3.730 3.754 3.691 3.813 0.083 14 0 "[ . 1 . 2]" 1
320 1 25 GLU HB2 1 30 SER HA 0.000 . 5.500 3.635 3.402 3.888 . 0 0 "[ . 1 . 2]" 1
321 1 25 GLU HB2 1 31 TYR QD 0.000 . 7.520 3.200 2.858 3.550 . 0 0 "[ . 1 . 2]" 1
322 1 25 GLU HB3 1 26 SER H 0.000 . 3.730 2.374 2.208 2.726 . 0 0 "[ . 1 . 2]" 1
323 1 25 GLU HB3 1 30 SER HA 0.000 . 5.500 5.253 4.677 5.516 0.016 4 0 "[ . 1 . 2]" 1
324 1 25 GLU HB3 1 31 TYR QD 0.000 . 7.520 4.610 4.071 5.056 . 0 0 "[ . 1 . 2]" 1
325 1 25 GLU QG 1 26 SER H 0.000 . 6.390 2.904 1.955 3.757 . 0 0 "[ . 1 . 2]" 1
326 1 25 GLU QG 1 30 SER HA 0.000 . 6.390 4.786 4.072 5.670 . 0 0 "[ . 1 . 2]" 1
327 1 25 GLU N 1 29 VAL O 3.200 2.900 3.200 3.206 3.114 3.232 0.032 14 0 "[ . 1 . 2]" 1
328 1 25 GLU O 1 28 GLY H 2.700 2.500 2.700 2.425 2.412 2.442 0.088 15 0 "[ . 1 . 2]" 1
329 1 25 GLU O 1 28 GLY N 3.200 2.900 3.200 3.310 3.301 3.325 0.125 8 0 "[ . 1 . 2]" 1
330 1 26 SER H 1 26 SER HB2 0.000 . 3.140 2.137 2.123 2.156 . 0 0 "[ . 1 . 2]" 1
331 1 26 SER H 1 26 SER QB 0.000 . 2.870 2.104 2.092 2.117 . 0 0 "[ . 1 . 2]" 1
332 1 26 SER H 1 26 SER HB3 0.000 . 3.140 3.137 3.084 3.151 0.011 12 0 "[ . 1 . 2]" 1
333 1 26 SER H 1 27 ASN H 0.000 . 3.580 2.533 2.509 2.593 . 0 0 "[ . 1 . 2]" 1
334 1 26 SER HA 1 27 ASN H 0.000 . 3.740 3.526 3.516 3.550 . 0 0 "[ . 1 . 2]" 1
335 1 26 SER QB 1 27 ASN H 0.000 . 3.210 2.807 2.692 2.848 . 0 0 "[ . 1 . 2]" 1
336 1 26 SER QB 1 27 ASN HA 0.000 . 5.310 3.824 3.802 3.835 . 0 0 "[ . 1 . 2]" 1
337 1 26 SER HB2 1 27 ASN H 0.000 . 3.420 3.434 3.426 3.444 0.024 8 0 "[ . 1 . 2]" 1
338 1 26 SER HB3 1 27 ASN H 0.000 . 3.420 2.978 2.813 3.039 . 0 0 "[ . 1 . 2]" 1
339 1 26 SER O 1 28 GLY H 2.700 2.500 2.700 2.752 2.747 2.757 0.057 10 0 "[ . 1 . 2]" 1
340 1 26 SER O 1 28 GLY N 3.200 2.900 3.200 2.886 2.879 2.891 0.021 18 0 "[ . 1 . 2]" 1
341 1 27 ASN H 1 27 ASN HA 0.000 . 2.930 2.828 2.824 2.832 . 0 0 "[ . 1 . 2]" 1
342 1 27 ASN H 1 27 ASN HB2 0.000 . 3.580 3.613 3.610 3.617 0.037 13 0 "[ . 1 . 2]" 1
343 1 27 ASN H 1 27 ASN HB3 0.000 . 3.300 2.661 2.573 2.723 . 0 0 "[ . 1 . 2]" 1
344 1 27 ASN H 1 28 GLY H 0.000 . 3.520 2.743 2.737 2.754 . 0 0 "[ . 1 . 2]" 1
345 1 27 ASN HA 1 27 ASN HB2 0.000 . 2.710 2.521 2.478 2.545 . 0 0 "[ . 1 . 2]" 1
346 1 27 ASN HA 1 27 ASN HB3 0.000 . 2.740 2.409 2.388 2.443 . 0 0 "[ . 1 . 2]" 1
347 1 27 ASN HA 1 28 GLY H 0.000 . 3.300 3.441 3.436 3.446 0.146 10 0 "[ . 1 . 2]" 1
348 1 27 ASN QD 1 29 VAL HB 0.000 . 5.910 3.149 2.083 3.833 . 0 0 "[ . 1 . 2]" 1
349 1 27 ASN QD 1 31 TYR QD 0.000 . 8.520 3.473 3.066 4.182 . 0 0 "[ . 1 . 2]" 1
350 1 28 GLY H 1 29 VAL H 0.000 . 2.930 2.536 2.419 2.608 . 0 0 "[ . 1 . 2]" 1
351 1 28 GLY HA2 1 29 VAL H 0.000 . 3.450 3.458 3.404 3.484 0.034 12 0 "[ . 1 . 2]" 1
352 1 28 GLY HA3 1 29 VAL H 0.000 . 3.450 3.133 3.050 3.241 . 0 0 "[ . 1 . 2]" 1
353 1 29 VAL H 1 29 VAL HB 0.000 . 2.800 2.592 2.575 2.664 . 0 0 "[ . 1 . 2]" 1
354 1 29 VAL HA 1 30 SER H 0.000 . 2.430 2.274 2.229 2.301 . 0 0 "[ . 1 . 2]" 1
355 1 29 VAL HA 1 30 SER HA 0.000 . 4.290 4.405 4.396 4.411 0.121 1 0 "[ . 1 . 2]" 1
356 1 29 VAL HB 1 30 SER H 0.000 . 3.830 3.820 3.765 3.860 0.030 13 0 "[ . 1 . 2]" 1
357 1 29 VAL HB 1 31 TYR QD 0.000 . 6.040 4.072 3.982 4.139 . 0 0 "[ . 1 . 2]" 1
358 1 30 SER H 1 30 SER HB2 0.000 . 2.900 2.531 2.338 2.675 . 0 0 "[ . 1 . 2]" 1
359 1 30 SER H 1 30 SER HB3 0.000 . 3.920 3.698 3.607 3.760 . 0 0 "[ . 1 . 2]" 1
360 1 30 SER HA 1 30 SER HB2 0.000 . 2.990 3.016 2.998 3.025 0.035 9 0 "[ . 1 . 2]" 1
361 1 30 SER HA 1 30 SER HB3 0.000 . 2.770 2.484 2.395 2.615 . 0 0 "[ . 1 . 2]" 1
362 1 30 SER HA 1 31 TYR H 0.000 . 2.520 2.266 2.245 2.290 . 0 0 "[ . 1 . 2]" 1
363 1 30 SER HA 1 31 TYR QD 0.000 . 7.590 3.115 2.959 3.282 . 0 0 "[ . 1 . 2]" 1
364 1 30 SER HB2 1 31 TYR H 0.000 . 4.010 3.972 3.794 4.139 0.129 8 0 "[ . 1 . 2]" 1
365 1 30 SER HB3 1 31 TYR H 0.000 . 3.330 2.983 2.938 3.047 . 0 0 "[ . 1 . 2]" 1
366 1 31 TYR H 1 31 TYR HB2 0.000 . 3.080 2.760 2.684 2.866 . 0 0 "[ . 1 . 2]" 1
367 1 31 TYR H 1 31 TYR HB3 0.000 . 3.730 3.853 3.817 3.899 0.169 14 0 "[ . 1 . 2]" 1
368 1 31 TYR HA 1 31 TYR HB3 0.000 . 2.830 2.453 2.398 2.504 . 0 0 "[ . 1 . 2]" 1
369 1 31 TYR HA 1 32 CYS H 0.000 . 2.890 2.358 2.270 2.396 . 0 0 "[ . 1 . 2]" 1
370 1 31 TYR HB2 1 32 CYS H 0.000 . 3.610 3.706 3.666 3.776 0.166 8 0 "[ . 1 . 2]" 1
371 1 31 TYR HB2 1 33 ARG HD2 0.000 . 4.910 4.659 4.041 4.916 0.006 19 0 "[ . 1 . 2]" 1
372 1 31 TYR HB2 1 33 ARG QD 0.000 . 4.770 3.483 3.360 3.673 . 0 0 "[ . 1 . 2]" 1
373 1 31 TYR HB2 1 33 ARG HD3 0.000 . 4.910 3.602 3.470 3.791 . 0 0 "[ . 1 . 2]" 1
374 1 31 TYR HB2 1 33 ARG HE 0.000 . 5.450 4.347 3.726 4.959 . 0 0 "[ . 1 . 2]" 1
375 1 31 TYR HB3 1 32 CYS H 0.000 . 3.080 2.663 2.539 2.882 . 0 0 "[ . 1 . 2]" 1
376 1 31 TYR HB3 1 33 ARG HD2 0.000 . 4.630 4.659 4.539 4.688 0.058 2 0 "[ . 1 . 2]" 1
377 1 31 TYR HB3 1 33 ARG HD3 0.000 . 4.630 4.060 3.830 4.565 . 0 0 "[ . 1 . 2]" 1
378 1 31 TYR HB3 1 33 ARG HE 0.000 . 5.540 5.165 4.788 5.587 0.047 16 0 "[ . 1 . 2]" 1
379 1 31 TYR QD 1 32 CYS H 0.000 . 7.650 4.005 3.822 4.279 . 0 0 "[ . 1 . 2]" 1
380 1 31 TYR QD 1 33 ARG HE 0.000 . 7.650 5.602 4.902 6.326 . 0 0 "[ . 1 . 2]" 1
381 1 32 CYS H 1 32 CYS HB2 0.000 . 4.110 2.544 2.507 2.593 . 0 0 "[ . 1 . 2]" 1
382 1 32 CYS H 1 33 ARG H 0.000 . 4.760 4.604 4.585 4.640 . 0 0 "[ . 1 . 2]" 1
383 1 32 CYS HA 1 32 CYS HB2 0.000 . 2.870 3.018 3.016 3.020 0.150 3 0 "[ . 1 . 2]" 1
384 1 32 CYS HA 1 32 CYS HB3 0.000 . 2.830 2.448 2.431 2.465 . 0 0 "[ . 1 . 2]" 1
385 1 32 CYS HA 1 33 ARG H 0.000 . 2.650 2.347 2.302 2.415 . 0 0 "[ . 1 . 2]" 1
386 1 32 CYS HB2 1 33 ARG H 0.000 . 4.230 3.676 3.488 3.791 . 0 0 "[ . 1 . 2]" 1
387 1 32 CYS HB3 1 33 ARG H 0.000 . 3.760 2.637 2.444 2.781 . 0 0 "[ . 1 . 2]" 1
388 1 33 ARG H 1 33 ARG QG 0.000 . 4.720 4.336 4.319 4.348 . 0 0 "[ . 1 . 2]" 1
389 1 33 ARG HA 1 33 ARG HD2 0.000 . 2.870 2.466 2.272 2.674 . 0 0 "[ . 1 . 2]" 1
390 1 33 ARG HA 1 33 ARG HD3 0.000 . 2.870 2.856 2.772 2.900 0.030 8 0 "[ . 1 . 2]" 1
391 1 33 ARG HA 1 34 LYS H 0.000 . 2.560 2.199 2.171 2.246 . 0 0 "[ . 1 . 2]" 1
392 1 33 ARG QB 1 34 LYS H 0.000 . 4.470 3.561 3.410 3.674 . 0 0 "[ . 1 . 2]" 1
393 1 33 ARG QD 1 34 LYS H 0.000 . 4.700 4.029 3.886 4.172 . 0 0 "[ . 1 . 2]" 1
394 1 33 ARG HD2 1 34 LYS H 0.000 . 4.880 4.261 4.059 4.451 . 0 0 "[ . 1 . 2]" 1
395 1 33 ARG HD3 1 34 LYS H 0.000 . 4.880 4.973 4.928 5.040 0.160 8 0 "[ . 1 . 2]" 1
396 1 34 LYS H 1 34 LYS QD 0.000 . 4.650 3.424 1.930 4.211 . 0 0 "[ . 1 . 2]" 1
397 1 34 LYS H 1 34 LYS HG2 0.000 . 4.600 3.271 1.992 4.656 0.056 17 0 "[ . 1 . 2]" 1
398 1 34 LYS H 1 34 LYS QG 0.000 . 4.450 2.863 1.982 4.058 . 0 0 "[ . 1 . 2]" 1
399 1 34 LYS H 1 34 LYS HG3 0.000 . 4.600 3.747 2.783 4.470 . 0 0 "[ . 1 . 2]" 1
400 1 34 LYS H 1 35 ASP H 0.000 . 4.640 4.526 4.203 4.681 0.041 11 0 "[ . 1 . 2]" 1
401 1 34 LYS HA 1 34 LYS HG2 0.000 . 4.230 3.216 2.413 3.715 . 0 0 "[ . 1 . 2]" 1
402 1 34 LYS HA 1 34 LYS QG 0.000 . 3.790 2.733 1.987 3.374 . 0 0 "[ . 1 . 2]" 1
403 1 34 LYS HA 1 34 LYS HG3 0.000 . 4.230 3.206 2.017 4.199 . 0 0 "[ . 1 . 2]" 1
404 1 34 LYS HA 1 35 ASP H 0.000 . 2.460 2.243 2.163 2.286 . 0 0 "[ . 1 . 2]" 1
405 1 34 LYS HA 1 35 ASP HA 0.000 . 4.660 4.390 4.361 4.491 . 0 0 "[ . 1 . 2]" 1
406 1 34 LYS QD 1 35 ASP H 0.000 . 6.390 4.835 2.295 5.724 . 0 0 "[ . 1 . 2]" 1
407 1 34 LYS HG2 1 35 ASP H 0.000 . 5.440 4.208 2.810 5.155 . 0 0 "[ . 1 . 2]" 1
408 1 34 LYS HG3 1 35 ASP H 0.000 . 5.440 4.180 1.990 5.254 . 0 0 "[ . 1 . 2]" 1
409 1 35 ASP H 1 35 ASP HB3 0.000 . 4.260 3.618 3.507 3.857 . 0 0 "[ . 1 . 2]" 1
410 1 35 ASP HA 1 36 GLU H 0.000 . 2.710 2.496 2.370 2.698 . 0 0 "[ . 1 . 2]" 1
411 1 35 ASP HB2 1 36 GLU H 0.000 . 3.890 3.767 3.231 3.897 0.007 5 0 "[ . 1 . 2]" 1
412 1 35 ASP HB3 1 36 GLU H 0.000 . 3.550 2.389 1.993 2.656 . 0 0 "[ . 1 . 2]" 1
413 1 36 GLU H 1 36 GLU HB2 0.000 . 3.300 2.593 2.205 2.870 . 0 0 "[ . 1 . 2]" 1
414 1 36 GLU H 1 36 GLU HB3 0.000 . 4.010 3.744 3.524 3.916 . 0 0 "[ . 1 . 2]" 1
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