NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555987 |
2lo9   |
18203 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lo9
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 337
_Distance_constraint_stats_list.Viol_count 889
_Distance_constraint_stats_list.Viol_total 1107.485
_Distance_constraint_stats_list.Viol_max 0.188
_Distance_constraint_stats_list.Viol_rms 0.0263
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.0623
_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 VAL 1.149 0.143 18 0 "[ . 1 . 2]"
1 2 GLY 3.491 0.173 1 0 "[ . 1 . 2]"
1 3 GLU 5.058 0.181 5 0 "[ . 1 . 2]"
1 4 ARG 6.354 0.181 5 0 "[ . 1 . 2]"
1 5 CYS 0.400 0.058 16 0 "[ . 1 . 2]"
1 6 CYS 1.840 0.145 4 0 "[ . 1 . 2]"
1 7 LYS 4.186 0.144 18 0 "[ . 1 . 2]"
1 8 ASN 10.774 0.185 18 0 "[ . 1 . 2]"
1 9 GLY 3.207 0.133 16 0 "[ . 1 . 2]"
1 10 LYS 0.973 0.096 19 0 "[ . 1 . 2]"
1 11 ARG 8.653 0.188 15 0 "[ . 1 . 2]"
1 12 GLY 3.895 0.175 9 0 "[ . 1 . 2]"
1 13 CYS 2.949 0.171 17 0 "[ . 1 . 2]"
1 14 GLY 0.350 0.119 10 0 "[ . 1 . 2]"
1 15 ARG 1.745 0.126 17 0 "[ . 1 . 2]"
1 16 TRP 16.034 0.173 1 0 "[ . 1 . 2]"
1 17 CYS 4.128 0.170 8 0 "[ . 1 . 2]"
1 18 ARG 7.329 0.170 8 0 "[ . 1 . 2]"
1 19 ASP 1.698 0.136 7 0 "[ . 1 . 2]"
1 20 HIS 4.157 0.154 7 0 "[ . 1 . 2]"
1 21 SER 2.874 0.147 8 0 "[ . 1 . 2]"
1 22 ARG 0.100 0.054 12 0 "[ . 1 . 2]"
1 23 CYS 1.985 0.145 4 0 "[ . 1 . 2]"
1 24 CYS 3.638 0.171 17 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 VAL HA 1 2 GLY H 4.360 . 4.360 2.379 2.212 2.750 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL HA 1 3 GLU H 4.440 . 4.440 3.601 3.312 3.870 . 0 0 "[ . 1 . 2]" 1
3 1 1 VAL HB 1 2 GLY H 5.500 . 5.500 3.643 2.107 4.685 . 0 0 "[ . 1 . 2]" 1
4 1 1 VAL HB 1 16 TRP HH2 5.500 . 5.500 4.641 2.855 5.537 0.037 5 0 "[ . 1 . 2]" 1
5 1 1 VAL QG 1 2 GLY H 5.500 . 5.500 2.709 1.907 3.601 . 0 0 "[ . 1 . 2]" 1
6 1 1 VAL QG 1 2 GLY HA2 5.370 . 5.370 3.508 3.030 4.176 . 0 0 "[ . 1 . 2]" 1
7 1 1 VAL QG 1 2 GLY HA3 4.810 . 4.810 3.836 3.210 4.635 . 0 0 "[ . 1 . 2]" 1
8 1 1 VAL QG 1 3 GLU H 5.500 . 5.500 4.118 3.015 4.835 . 0 0 "[ . 1 . 2]" 1
9 1 1 VAL QG 1 16 TRP HD1 5.070 . 5.070 5.110 4.983 5.213 0.143 18 0 "[ . 1 . 2]" 1
10 1 1 VAL QG 1 16 TRP HE1 4.810 . 4.810 3.370 3.094 3.546 . 0 0 "[ . 1 . 2]" 1
11 1 1 VAL QG 1 16 TRP HH2 4.500 . 4.500 3.094 2.101 3.854 . 0 0 "[ . 1 . 2]" 1
12 1 1 VAL QG 1 16 TRP HZ2 4.500 . 4.500 2.118 1.731 2.616 . 0 0 "[ . 1 . 2]" 1
13 1 1 VAL QG 1 16 TRP HZ3 5.500 . 5.500 4.642 4.112 5.210 . 0 0 "[ . 1 . 2]" 1
14 1 2 GLY H 1 3 GLU H 4.410 . 4.410 2.331 1.824 3.369 . 0 0 "[ . 1 . 2]" 1
15 1 2 GLY HA2 1 3 GLU H 3.590 . 3.590 3.402 2.865 3.577 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLY HA2 1 3 GLU QB 5.460 . 5.460 5.412 5.078 5.520 0.060 17 0 "[ . 1 . 2]" 1
17 1 2 GLY HA2 1 4 ARG H 5.070 . 5.070 3.886 3.646 4.192 . 0 0 "[ . 1 . 2]" 1
18 1 2 GLY HA2 1 16 TRP HH2 4.600 . 4.600 2.342 1.942 3.002 . 0 0 "[ . 1 . 2]" 1
19 1 2 GLY HA2 1 16 TRP HZ2 5.070 . 5.070 3.956 3.795 4.372 . 0 0 "[ . 1 . 2]" 1
20 1 2 GLY HA2 1 16 TRP HZ3 4.010 . 4.010 2.206 1.993 2.440 . 0 0 "[ . 1 . 2]" 1
21 1 2 GLY HA3 1 3 GLU H 3.510 . 3.510 3.145 2.804 3.540 0.030 20 0 "[ . 1 . 2]" 1
22 1 2 GLY HA3 1 4 ARG H 4.960 . 4.960 4.721 4.549 4.966 0.006 20 0 "[ . 1 . 2]" 1
23 1 2 GLY HA3 1 16 TRP HE3 5.160 . 5.160 5.259 5.184 5.333 0.173 1 0 "[ . 1 . 2]" 1
24 1 2 GLY HA3 1 16 TRP HH2 4.420 . 4.420 3.706 3.557 3.984 . 0 0 "[ . 1 . 2]" 1
25 1 2 GLY HA3 1 16 TRP HZ2 5.230 . 5.230 5.279 5.128 5.359 0.129 9 0 "[ . 1 . 2]" 1
26 1 2 GLY HA3 1 16 TRP HZ3 3.910 . 3.910 3.692 3.459 3.950 0.040 15 0 "[ . 1 . 2]" 1
27 1 3 GLU H 1 3 GLU QB 3.140 . 3.140 2.466 2.329 2.639 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLU H 1 3 GLU HG2 3.940 . 3.940 1.961 1.807 2.276 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLU H 1 3 GLU HG3 3.970 . 3.970 3.183 2.578 3.627 . 0 0 "[ . 1 . 2]" 1
30 1 3 GLU H 1 4 ARG H 3.660 . 3.660 2.948 2.549 3.228 . 0 0 "[ . 1 . 2]" 1
31 1 3 GLU H 1 5 CYS H 5.500 . 5.500 4.372 4.135 4.590 . 0 0 "[ . 1 . 2]" 1
32 1 3 GLU H 1 16 TRP HZ3 5.500 . 5.500 4.363 3.735 4.690 . 0 0 "[ . 1 . 2]" 1
33 1 3 GLU HA 1 3 GLU HG2 3.690 . 3.690 3.655 3.456 3.816 0.126 10 0 "[ . 1 . 2]" 1
34 1 3 GLU HA 1 3 GLU HG3 4.000 . 4.000 3.798 3.595 4.140 0.140 13 0 "[ . 1 . 2]" 1
35 1 3 GLU HA 1 4 ARG H 3.400 . 3.400 3.543 3.511 3.581 0.181 5 0 "[ . 1 . 2]" 1
36 1 3 GLU HA 1 5 CYS H 5.160 . 5.160 3.867 3.709 4.054 . 0 0 "[ . 1 . 2]" 1
37 1 3 GLU HA 1 6 CYS H 5.500 . 5.500 3.845 3.325 4.754 . 0 0 "[ . 1 . 2]" 1
38 1 3 GLU HA 1 7 LYS H 4.930 . 4.930 4.204 3.747 4.585 . 0 0 "[ . 1 . 2]" 1
39 1 3 GLU HA 1 16 TRP HH2 5.500 . 5.500 5.300 4.732 5.599 0.099 13 0 "[ . 1 . 2]" 1
40 1 3 GLU QB 1 4 ARG H 3.650 . 3.650 3.312 3.035 3.449 . 0 0 "[ . 1 . 2]" 1
41 1 3 GLU QB 1 5 CYS H 5.500 . 5.500 4.794 4.667 4.993 . 0 0 "[ . 1 . 2]" 1
42 1 3 GLU QB 1 16 TRP HH2 5.160 . 5.160 4.995 4.340 5.269 0.109 6 0 "[ . 1 . 2]" 1
43 1 3 GLU HG2 1 4 ARG H 4.580 . 4.580 2.495 1.853 3.097 . 0 0 "[ . 1 . 2]" 1
44 1 3 GLU HG2 1 5 CYS H 5.500 . 5.500 4.961 4.235 5.531 0.031 10 0 "[ . 1 . 2]" 1
45 1 3 GLU HG2 1 16 TRP HH2 5.500 . 5.500 3.429 2.208 4.026 . 0 0 "[ . 1 . 2]" 1
46 1 3 GLU HG2 1 16 TRP HZ3 5.500 . 5.500 4.946 3.951 5.542 0.042 1 0 "[ . 1 . 2]" 1
47 1 3 GLU HG3 1 4 ARG H 4.560 . 4.560 2.097 1.780 2.752 . 0 0 "[ . 1 . 2]" 1
48 1 3 GLU HG3 1 16 TRP HH2 5.500 . 5.500 4.067 3.608 4.673 . 0 0 "[ . 1 . 2]" 1
49 1 3 GLU HG3 1 16 TRP HZ3 5.310 . 5.310 5.171 4.652 5.463 0.153 17 0 "[ . 1 . 2]" 1
50 1 4 ARG H 1 4 ARG HB2 3.350 . 3.350 3.055 2.475 3.469 0.119 20 0 "[ . 1 . 2]" 1
51 1 4 ARG H 1 4 ARG HB3 3.540 . 3.540 2.369 1.934 3.556 0.016 8 0 "[ . 1 . 2]" 1
52 1 4 ARG H 1 4 ARG QD 4.480 . 4.480 4.116 2.715 4.553 0.073 18 0 "[ . 1 . 2]" 1
53 1 4 ARG H 1 4 ARG HG2 4.050 . 4.050 3.371 1.888 4.128 0.078 15 0 "[ . 1 . 2]" 1
54 1 4 ARG H 1 4 ARG HG3 3.770 . 3.770 3.536 2.845 3.898 0.128 15 0 "[ . 1 . 2]" 1
55 1 4 ARG H 1 5 CYS H 3.870 . 3.870 2.826 2.713 2.939 . 0 0 "[ . 1 . 2]" 1
56 1 4 ARG HA 1 4 ARG HG2 4.120 . 4.120 3.922 2.968 4.217 0.097 13 0 "[ . 1 . 2]" 1
57 1 4 ARG HA 1 4 ARG HG3 3.530 . 3.530 3.521 3.309 3.693 0.163 9 0 "[ . 1 . 2]" 1
58 1 4 ARG HA 1 5 CYS H 3.610 . 3.610 3.516 3.423 3.563 . 0 0 "[ . 1 . 2]" 1
59 1 4 ARG HA 1 7 LYS HB2 4.470 . 4.470 2.295 1.822 3.194 . 0 0 "[ . 1 . 2]" 1
60 1 4 ARG HA 1 7 LYS QG 4.680 . 4.680 3.614 2.476 4.499 . 0 0 "[ . 1 . 2]" 1
61 1 4 ARG HB2 1 4 ARG QD 3.470 . 3.470 2.486 2.052 3.398 . 0 0 "[ . 1 . 2]" 1
62 1 4 ARG HB2 1 4 ARG HE 5.260 . 5.260 3.833 2.251 4.982 . 0 0 "[ . 1 . 2]" 1
63 1 4 ARG HB2 1 5 CYS H 4.810 . 4.810 3.949 2.589 4.467 . 0 0 "[ . 1 . 2]" 1
64 1 4 ARG HB2 1 16 TRP HZ3 5.500 . 5.500 3.960 2.000 4.821 . 0 0 "[ . 1 . 2]" 1
65 1 4 ARG HB3 1 4 ARG QD 3.310 . 3.310 3.078 2.492 3.430 0.120 13 0 "[ . 1 . 2]" 1
66 1 4 ARG HB3 1 4 ARG HE 5.210 . 5.210 4.054 2.460 5.091 . 0 0 "[ . 1 . 2]" 1
67 1 4 ARG HB3 1 5 CYS H 4.520 . 4.520 3.607 3.190 4.120 . 0 0 "[ . 1 . 2]" 1
68 1 4 ARG HB3 1 16 TRP HE3 5.260 . 5.260 4.918 4.298 5.298 0.038 14 0 "[ . 1 . 2]" 1
69 1 4 ARG HB3 1 16 TRP HZ3 5.260 . 5.260 3.415 2.682 4.177 . 0 0 "[ . 1 . 2]" 1
70 1 4 ARG QD 1 8 ASN HD21 5.430 . 5.430 2.704 1.896 4.049 . 0 0 "[ . 1 . 2]" 1
71 1 4 ARG QD 1 8 ASN HD22 4.560 . 4.560 3.557 2.256 4.541 . 0 0 "[ . 1 . 2]" 1
72 1 4 ARG HG2 1 5 CYS H 5.310 . 5.310 4.013 3.207 4.411 . 0 0 "[ . 1 . 2]" 1
73 1 4 ARG HG2 1 16 TRP HE3 5.500 . 5.500 3.928 2.831 5.527 0.027 10 0 "[ . 1 . 2]" 1
74 1 4 ARG HG2 1 16 TRP HH2 5.370 . 5.370 3.380 2.180 4.285 . 0 0 "[ . 1 . 2]" 1
75 1 4 ARG HG2 1 16 TRP HZ3 5.040 . 5.040 3.106 2.326 3.712 . 0 0 "[ . 1 . 2]" 1
76 1 4 ARG HG3 1 5 CYS H 5.160 . 5.160 3.231 2.320 5.218 0.058 16 0 "[ . 1 . 2]" 1
77 1 4 ARG HG3 1 8 ASN HD21 5.000 . 5.000 4.526 2.893 5.079 0.079 4 0 "[ . 1 . 2]" 1
78 1 4 ARG HG3 1 16 TRP HH2 4.540 . 4.540 4.002 3.406 4.550 0.010 19 0 "[ . 1 . 2]" 1
79 1 4 ARG HG3 1 16 TRP HZ3 5.260 . 5.260 2.959 2.123 4.538 . 0 0 "[ . 1 . 2]" 1
80 1 5 CYS H 1 5 CYS HB2 3.870 . 3.870 2.469 2.109 2.775 . 0 0 "[ . 1 . 2]" 1
81 1 5 CYS H 1 5 CYS HB3 4.190 . 4.190 2.476 2.186 2.743 . 0 0 "[ . 1 . 2]" 1
82 1 5 CYS H 1 6 CYS H 3.200 . 3.200 2.980 2.717 3.224 0.024 9 0 "[ . 1 . 2]" 1
83 1 5 CYS HA 1 6 CYS H 4.090 . 4.090 3.608 3.570 3.633 . 0 0 "[ . 1 . 2]" 1
84 1 5 CYS HA 1 7 LYS H 4.660 . 4.660 4.491 4.248 4.676 0.016 20 0 "[ . 1 . 2]" 1
85 1 5 CYS HB2 1 6 CYS H 4.230 . 4.230 3.610 3.373 3.766 . 0 0 "[ . 1 . 2]" 1
86 1 5 CYS HB2 1 16 TRP HZ3 4.080 . 4.080 2.851 2.221 3.579 . 0 0 "[ . 1 . 2]" 1
87 1 5 CYS HB2 1 17 CYS HA 3.740 . 3.740 2.865 2.510 3.315 . 0 0 "[ . 1 . 2]" 1
88 1 5 CYS HB2 1 21 SER HB2 3.790 . 3.790 2.728 2.447 2.977 . 0 0 "[ . 1 . 2]" 1
89 1 5 CYS HB2 1 21 SER HB3 3.830 . 3.830 2.788 2.444 3.354 . 0 0 "[ . 1 . 2]" 1
90 1 5 CYS HB3 1 6 CYS H 4.560 . 4.560 2.132 1.983 2.339 . 0 0 "[ . 1 . 2]" 1
91 1 5 CYS HB3 1 16 TRP HE3 5.210 . 5.210 4.912 4.216 5.263 0.053 14 0 "[ . 1 . 2]" 1
92 1 5 CYS HB3 1 16 TRP HZ3 5.000 . 5.000 3.804 3.006 4.481 . 0 0 "[ . 1 . 2]" 1
93 1 5 CYS HB3 1 17 CYS HA 4.540 . 4.540 4.165 3.800 4.576 0.036 14 0 "[ . 1 . 2]" 1
94 1 5 CYS HB3 1 21 SER HB2 3.910 . 3.910 3.179 2.782 3.734 . 0 0 "[ . 1 . 2]" 1
95 1 5 CYS HB3 1 21 SER HB3 3.840 . 3.840 2.415 1.835 3.226 . 0 0 "[ . 1 . 2]" 1
96 1 6 CYS H 1 6 CYS HB2 4.230 . 4.230 2.335 1.969 2.793 . 0 0 "[ . 1 . 2]" 1
97 1 6 CYS H 1 7 LYS H 4.410 . 4.410 2.708 2.477 2.905 . 0 0 "[ . 1 . 2]" 1
98 1 6 CYS HA 1 7 LYS H 3.890 . 3.890 3.556 3.503 3.579 . 0 0 "[ . 1 . 2]" 1
99 1 6 CYS HA 1 8 ASN H 5.120 . 5.120 4.087 3.684 4.717 . 0 0 "[ . 1 . 2]" 1
100 1 6 CYS HB2 1 7 LYS H 4.540 . 4.540 2.990 2.585 3.553 . 0 0 "[ . 1 . 2]" 1
101 1 6 CYS HB3 1 7 LYS H 4.450 . 4.450 3.427 2.864 4.064 . 0 0 "[ . 1 . 2]" 1
102 1 6 CYS HB3 1 23 CYS HB2 4.860 . 4.860 4.681 4.029 4.996 0.136 17 0 "[ . 1 . 2]" 1
103 1 6 CYS HB3 1 23 CYS HB3 4.900 . 4.900 4.795 4.276 5.045 0.145 4 0 "[ . 1 . 2]" 1
104 1 7 LYS H 1 7 LYS HB2 3.420 . 3.420 2.086 1.962 2.294 . 0 0 "[ . 1 . 2]" 1
105 1 7 LYS H 1 7 LYS HB3 3.600 . 3.600 3.417 3.221 3.528 . 0 0 "[ . 1 . 2]" 1
106 1 7 LYS H 1 7 LYS QD 4.710 . 4.710 3.825 2.815 4.572 . 0 0 "[ . 1 . 2]" 1
107 1 7 LYS H 1 7 LYS QE 5.500 . 5.500 4.654 4.040 5.277 . 0 0 "[ . 1 . 2]" 1
108 1 7 LYS H 1 7 LYS QG 3.820 . 3.820 2.892 2.427 3.356 . 0 0 "[ . 1 . 2]" 1
109 1 7 LYS H 1 8 ASN H 3.590 . 3.590 2.712 2.500 2.810 . 0 0 "[ . 1 . 2]" 1
110 1 7 LYS HA 1 7 LYS QD 3.670 . 3.670 2.872 1.842 3.784 0.114 14 0 "[ . 1 . 2]" 1
111 1 7 LYS HA 1 7 LYS QG 3.510 . 3.510 2.231 2.004 2.616 . 0 0 "[ . 1 . 2]" 1
112 1 7 LYS HA 1 8 ASN H 3.410 . 3.410 3.515 3.465 3.554 0.144 18 0 "[ . 1 . 2]" 1
113 1 7 LYS HA 1 9 GLY H 4.580 . 4.580 4.534 4.407 4.611 0.031 9 0 "[ . 1 . 2]" 1
114 1 7 LYS HB2 1 8 ASN H 4.100 . 4.100 2.935 2.523 3.289 . 0 0 "[ . 1 . 2]" 1
115 1 7 LYS HB2 1 8 ASN HD21 4.960 . 4.960 3.851 3.598 4.240 . 0 0 "[ . 1 . 2]" 1
116 1 7 LYS HB2 1 8 ASN HD22 5.120 . 5.120 5.034 4.769 5.196 0.076 5 0 "[ . 1 . 2]" 1
117 1 7 LYS HB3 1 8 ASN H 3.870 . 3.870 3.331 2.889 3.701 . 0 0 "[ . 1 . 2]" 1
118 1 7 LYS HB3 1 9 GLY H 5.500 . 5.500 5.307 5.036 5.545 0.045 1 0 "[ . 1 . 2]" 1
119 1 7 LYS QD 1 8 ASN H 5.160 . 5.160 4.927 4.403 5.221 0.061 3 0 "[ . 1 . 2]" 1
120 1 7 LYS QE 1 8 ASN HD22 5.070 . 5.070 4.896 4.035 5.140 0.070 15 0 "[ . 1 . 2]" 1
121 1 7 LYS QG 1 8 ASN H 4.520 . 4.520 4.391 4.121 4.600 0.080 16 0 "[ . 1 . 2]" 1
122 1 7 LYS QG 1 8 ASN HD21 5.260 . 5.260 5.284 5.169 5.349 0.089 10 0 "[ . 1 . 2]" 1
123 1 8 ASN H 1 8 ASN HB2 3.540 . 3.540 2.137 2.063 2.262 . 0 0 "[ . 1 . 2]" 1
124 1 8 ASN H 1 8 ASN HB3 3.780 . 3.780 3.390 3.354 3.446 . 0 0 "[ . 1 . 2]" 1
125 1 8 ASN H 1 8 ASN HD21 4.760 . 4.760 3.428 2.746 3.759 . 0 0 "[ . 1 . 2]" 1
126 1 8 ASN H 1 8 ASN HD22 5.370 . 5.370 4.723 4.147 5.008 . 0 0 "[ . 1 . 2]" 1
127 1 8 ASN H 1 9 GLY H 3.610 . 3.610 2.218 2.025 2.545 . 0 0 "[ . 1 . 2]" 1
128 1 8 ASN HA 1 8 ASN HD21 4.030 . 4.030 3.832 3.627 3.979 . 0 0 "[ . 1 . 2]" 1
129 1 8 ASN HA 1 8 ASN HD22 4.340 . 4.340 4.067 3.942 4.155 . 0 0 "[ . 1 . 2]" 1
130 1 8 ASN HA 1 9 GLY H 3.390 . 3.390 3.458 3.394 3.508 0.118 18 0 "[ . 1 . 2]" 1
131 1 8 ASN HB2 1 8 ASN HD21 3.080 . 3.080 2.231 2.208 2.259 . 0 0 "[ . 1 . 2]" 1
132 1 8 ASN HB2 1 8 ASN HD22 3.590 . 3.590 3.483 3.462 3.504 . 0 0 "[ . 1 . 2]" 1
133 1 8 ASN HB2 1 9 GLY H 4.600 . 4.600 3.320 3.040 3.597 . 0 0 "[ . 1 . 2]" 1
134 1 8 ASN HB2 1 12 GLY H 5.310 . 5.310 3.328 3.025 3.624 . 0 0 "[ . 1 . 2]" 1
135 1 8 ASN HB2 1 12 GLY HA2 5.070 . 5.070 3.014 2.504 3.636 . 0 0 "[ . 1 . 2]" 1
136 1 8 ASN HB2 1 12 GLY HA3 4.560 . 4.560 2.859 2.540 3.215 . 0 0 "[ . 1 . 2]" 1
137 1 8 ASN HB3 1 8 ASN HD21 3.320 . 3.320 3.362 3.321 3.432 0.112 18 0 "[ . 1 . 2]" 1
138 1 8 ASN HB3 1 8 ASN HD22 3.810 . 3.810 3.967 3.941 3.995 0.185 18 0 "[ . 1 . 2]" 1
139 1 8 ASN HB3 1 9 GLY H 4.580 . 4.580 3.661 3.516 3.837 . 0 0 "[ . 1 . 2]" 1
140 1 8 ASN HB3 1 11 ARG H 5.370 . 5.370 2.975 2.696 3.186 . 0 0 "[ . 1 . 2]" 1
141 1 8 ASN HB3 1 12 GLY H 5.210 . 5.210 2.449 2.234 2.762 . 0 0 "[ . 1 . 2]" 1
142 1 8 ASN HB3 1 12 GLY HA2 5.040 . 5.040 3.309 3.035 3.591 . 0 0 "[ . 1 . 2]" 1
143 1 8 ASN HB3 1 12 GLY HA3 4.620 . 4.620 3.322 3.008 3.475 . 0 0 "[ . 1 . 2]" 1
144 1 8 ASN HD21 1 11 ARG HB2 4.520 . 4.520 4.521 4.444 4.569 0.049 19 0 "[ . 1 . 2]" 1
145 1 8 ASN HD21 1 11 ARG HB3 4.640 . 4.640 4.631 4.313 4.710 0.070 1 0 "[ . 1 . 2]" 1
146 1 8 ASN HD21 1 12 GLY HA2 5.210 . 5.210 4.301 3.754 4.831 . 0 0 "[ . 1 . 2]" 1
147 1 8 ASN HD21 1 12 GLY HA3 5.310 . 5.310 4.725 4.125 5.069 . 0 0 "[ . 1 . 2]" 1
148 1 8 ASN HD22 1 11 ARG HB2 4.520 . 4.520 4.557 4.505 4.622 0.102 15 0 "[ . 1 . 2]" 1
149 1 8 ASN HD22 1 11 ARG HB3 4.600 . 4.600 4.381 4.228 4.530 . 0 0 "[ . 1 . 2]" 1
150 1 9 GLY H 1 10 LYS H 4.540 . 4.540 4.477 4.343 4.555 0.015 17 0 "[ . 1 . 2]" 1
151 1 9 GLY HA2 1 10 LYS H 3.370 . 3.370 3.344 3.261 3.416 0.046 18 0 "[ . 1 . 2]" 1
152 1 9 GLY HA2 1 11 ARG H 4.450 . 4.450 4.526 4.435 4.583 0.133 16 0 "[ . 1 . 2]" 1
153 1 9 GLY HA3 1 10 LYS H 3.440 . 3.440 2.197 2.180 2.216 . 0 0 "[ . 1 . 2]" 1
154 1 9 GLY HA3 1 11 ARG H 4.710 . 4.710 3.779 3.680 3.914 . 0 0 "[ . 1 . 2]" 1
155 1 10 LYS H 1 10 LYS HA 3.130 . 3.130 2.841 2.820 2.856 . 0 0 "[ . 1 . 2]" 1
156 1 10 LYS H 1 10 LYS QB 3.550 . 3.550 2.300 2.085 2.555 . 0 0 "[ . 1 . 2]" 1
157 1 10 LYS H 1 10 LYS QD 4.810 . 4.810 3.694 2.058 4.325 . 0 0 "[ . 1 . 2]" 1
158 1 10 LYS H 1 10 LYS QE 5.500 . 5.500 4.698 4.058 5.293 . 0 0 "[ . 1 . 2]" 1
159 1 10 LYS H 1 10 LYS QG 3.970 . 3.970 2.353 1.964 3.248 . 0 0 "[ . 1 . 2]" 1
160 1 10 LYS H 1 11 ARG H 3.800 . 3.800 2.727 2.671 2.809 . 0 0 "[ . 1 . 2]" 1
161 1 10 LYS HA 1 10 LYS QD 4.000 . 4.000 3.491 2.227 4.027 0.027 8 0 "[ . 1 . 2]" 1
162 1 10 LYS HA 1 10 LYS QG 3.520 . 3.520 2.477 2.002 3.365 . 0 0 "[ . 1 . 2]" 1
163 1 10 LYS HA 1 11 ARG H 3.490 . 3.490 3.526 3.506 3.543 0.053 5 0 "[ . 1 . 2]" 1
164 1 10 LYS HA 1 13 CYS H 4.420 . 4.420 3.555 3.257 3.909 . 0 0 "[ . 1 . 2]" 1
165 1 10 LYS QB 1 11 ARG H 3.700 . 3.700 2.898 2.630 3.601 . 0 0 "[ . 1 . 2]" 1
166 1 10 LYS QG 1 11 ARG H 4.440 . 4.440 3.793 1.931 4.536 0.096 19 0 "[ . 1 . 2]" 1
167 1 11 ARG H 1 11 ARG HA 3.040 . 3.040 2.933 2.901 2.965 . 0 0 "[ . 1 . 2]" 1
168 1 11 ARG H 1 11 ARG HB2 3.180 . 3.180 2.293 2.238 2.354 . 0 0 "[ . 1 . 2]" 1
169 1 11 ARG H 1 11 ARG HB3 3.530 . 3.530 3.548 3.530 3.573 0.043 5 0 "[ . 1 . 2]" 1
170 1 11 ARG H 1 11 ARG QD 4.320 . 4.320 3.972 2.882 4.359 0.039 14 0 "[ . 1 . 2]" 1
171 1 11 ARG H 1 11 ARG HG2 3.760 . 3.760 3.292 2.551 3.780 0.020 15 0 "[ . 1 . 2]" 1
172 1 11 ARG H 1 11 ARG HG3 3.650 . 3.650 2.638 2.227 3.354 . 0 0 "[ . 1 . 2]" 1
173 1 11 ARG H 1 12 GLY H 3.410 . 3.410 2.422 2.331 2.525 . 0 0 "[ . 1 . 2]" 1
174 1 11 ARG HA 1 11 ARG HB3 3.030 . 3.030 2.539 2.509 2.567 . 0 0 "[ . 1 . 2]" 1
175 1 11 ARG HA 1 11 ARG QD 4.130 . 4.130 3.729 2.563 4.152 0.022 4 0 "[ . 1 . 2]" 1
176 1 11 ARG HA 1 11 ARG HG2 3.530 . 3.530 2.405 2.215 2.841 . 0 0 "[ . 1 . 2]" 1
177 1 11 ARG HA 1 11 ARG HG3 3.710 . 3.710 3.197 2.566 3.702 . 0 0 "[ . 1 . 2]" 1
178 1 11 ARG HA 1 12 GLY H 3.280 . 3.280 3.407 3.320 3.455 0.175 9 0 "[ . 1 . 2]" 1
179 1 11 ARG HB2 1 11 ARG QD 3.650 . 3.650 2.696 2.125 3.364 . 0 0 "[ . 1 . 2]" 1
180 1 11 ARG HB2 1 11 ARG HE 5.120 . 5.120 3.829 2.368 4.610 . 0 0 "[ . 1 . 2]" 1
181 1 11 ARG HB2 1 12 GLY H 4.200 . 4.200 3.140 2.837 3.424 . 0 0 "[ . 1 . 2]" 1
182 1 11 ARG HB3 1 11 ARG QD 2.970 . 2.970 2.432 1.925 3.158 0.188 15 0 "[ . 1 . 2]" 1
183 1 11 ARG HB3 1 11 ARG HE 4.280 . 4.280 3.164 2.226 4.432 0.152 8 0 "[ . 1 . 2]" 1
184 1 11 ARG HB3 1 12 GLY H 4.060 . 4.060 3.990 3.830 4.131 0.071 18 0 "[ . 1 . 2]" 1
185 1 11 ARG QD 1 12 GLY H 5.370 . 5.370 5.285 4.734 5.516 0.146 1 0 "[ . 1 . 2]" 1
186 1 11 ARG HG2 1 12 GLY H 5.200 . 5.200 4.923 4.492 5.363 0.163 15 0 "[ . 1 . 2]" 1
187 1 11 ARG HG3 1 12 GLY H 5.040 . 5.040 4.652 4.365 5.124 0.084 3 0 "[ . 1 . 2]" 1
188 1 12 GLY H 1 13 CYS H 3.640 . 3.640 2.341 2.094 2.634 . 0 0 "[ . 1 . 2]" 1
189 1 12 GLY HA2 1 13 CYS H 3.550 . 3.550 3.488 3.083 3.580 0.030 18 0 "[ . 1 . 2]" 1
190 1 12 GLY HA3 1 13 CYS H 3.630 . 3.630 3.005 2.738 3.496 . 0 0 "[ . 1 . 2]" 1
191 1 13 CYS H 1 13 CYS HB2 3.670 . 3.670 2.098 1.973 2.418 . 0 0 "[ . 1 . 2]" 1
192 1 13 CYS H 1 13 CYS HB3 3.480 . 3.480 3.325 2.734 3.527 0.047 6 0 "[ . 1 . 2]" 1
193 1 13 CYS H 1 14 GLY H 4.710 . 4.710 4.545 3.869 4.703 . 0 0 "[ . 1 . 2]" 1
194 1 13 CYS H 1 24 CYS HB2 5.500 . 5.500 4.846 3.655 5.515 0.015 10 0 "[ . 1 . 2]" 1
195 1 13 CYS H 1 24 CYS HB3 5.120 . 5.120 5.063 4.237 5.248 0.128 12 0 "[ . 1 . 2]" 1
196 1 13 CYS HA 1 14 GLY H 3.150 . 3.150 2.251 2.175 2.558 . 0 0 "[ . 1 . 2]" 1
197 1 13 CYS HA 1 17 CYS HB3 5.310 . 5.310 2.932 2.614 3.277 . 0 0 "[ . 1 . 2]" 1
198 1 13 CYS HA 1 18 ARG H 5.040 . 5.040 4.596 4.270 4.947 . 0 0 "[ . 1 . 2]" 1
199 1 13 CYS HB2 1 14 GLY H 4.520 . 4.520 4.422 3.994 4.639 0.119 10 0 "[ . 1 . 2]" 1
200 1 13 CYS HB2 1 24 CYS HA 5.500 . 5.500 5.571 5.511 5.671 0.171 17 0 "[ . 1 . 2]" 1
201 1 13 CYS HB3 1 14 GLY H 4.470 . 4.470 3.536 2.825 4.346 . 0 0 "[ . 1 . 2]" 1
202 1 14 GLY H 1 14 GLY HA2 3.080 . 3.080 2.757 2.538 2.959 . 0 0 "[ . 1 . 2]" 1
203 1 14 GLY H 1 17 CYS HB3 4.710 . 4.710 2.515 1.945 3.274 . 0 0 "[ . 1 . 2]" 1
204 1 14 GLY HA2 1 15 ARG H 3.070 . 3.070 2.504 2.382 2.750 . 0 0 "[ . 1 . 2]" 1
205 1 14 GLY HA3 1 15 ARG H 3.150 . 3.150 2.744 2.512 2.923 . 0 0 "[ . 1 . 2]" 1
206 1 15 ARG H 1 15 ARG QB 2.950 . 2.950 2.365 1.979 2.641 . 0 0 "[ . 1 . 2]" 1
207 1 15 ARG H 1 15 ARG QD 4.490 . 4.490 3.901 2.729 4.525 0.035 7 0 "[ . 1 . 2]" 1
208 1 15 ARG H 1 15 ARG HG2 4.520 . 4.520 3.051 1.783 4.547 0.027 13 0 "[ . 1 . 2]" 1
209 1 15 ARG H 1 15 ARG HG3 4.300 . 4.300 3.469 2.116 4.396 0.096 14 0 "[ . 1 . 2]" 1
210 1 15 ARG H 1 16 TRP H 4.300 . 4.300 2.980 2.868 3.081 . 0 0 "[ . 1 . 2]" 1
211 1 15 ARG H 1 18 ARG H 4.780 . 4.780 4.643 4.524 4.755 . 0 0 "[ . 1 . 2]" 1
212 1 15 ARG HA 1 15 ARG HE 5.500 . 5.500 4.520 3.036 5.517 0.017 20 0 "[ . 1 . 2]" 1
213 1 15 ARG HA 1 15 ARG HG2 4.100 . 4.100 3.791 3.530 4.112 0.012 12 0 "[ . 1 . 2]" 1
214 1 15 ARG HA 1 15 ARG HG3 3.970 . 3.970 3.406 2.302 4.035 0.065 11 0 "[ . 1 . 2]" 1
215 1 15 ARG HA 1 16 TRP H 4.760 . 4.760 3.579 3.538 3.617 . 0 0 "[ . 1 . 2]" 1
216 1 15 ARG HA 1 18 ARG H 3.960 . 3.960 3.615 3.372 3.868 . 0 0 "[ . 1 . 2]" 1
217 1 15 ARG HA 1 18 ARG HB2 3.790 . 3.790 2.398 1.927 2.860 . 0 0 "[ . 1 . 2]" 1
218 1 15 ARG HA 1 18 ARG HB3 3.260 . 3.260 2.815 2.194 3.323 0.063 19 0 "[ . 1 . 2]" 1
219 1 15 ARG HA 1 18 ARG QD 3.350 . 3.350 2.805 2.035 3.412 0.062 16 0 "[ . 1 . 2]" 1
220 1 15 ARG HA 1 18 ARG HE 4.340 . 4.340 3.473 2.270 4.413 0.073 20 0 "[ . 1 . 2]" 1
221 1 15 ARG HA 1 18 ARG QG 4.620 . 4.620 3.963 2.793 4.534 . 0 0 "[ . 1 . 2]" 1
222 1 15 ARG HA 1 19 ASP H 5.500 . 5.500 3.965 3.746 4.265 . 0 0 "[ . 1 . 2]" 1
223 1 15 ARG QB 1 15 ARG HE 4.710 . 4.710 2.627 2.039 4.105 . 0 0 "[ . 1 . 2]" 1
224 1 15 ARG QB 1 16 TRP H 3.240 . 3.240 2.973 2.182 3.366 0.126 17 0 "[ . 1 . 2]" 1
225 1 15 ARG HG2 1 16 TRP QB 5.310 . 5.310 4.395 3.234 5.317 0.007 19 0 "[ . 1 . 2]" 1
226 1 15 ARG HG3 1 16 TRP QB 5.310 . 5.310 3.747 3.008 5.355 0.045 13 0 "[ . 1 . 2]" 1
227 1 16 TRP H 1 16 TRP QB 3.250 . 3.250 2.149 2.088 2.214 . 0 0 "[ . 1 . 2]" 1
228 1 16 TRP H 1 16 TRP HD1 5.310 . 5.310 4.599 4.433 4.730 . 0 0 "[ . 1 . 2]" 1
229 1 16 TRP H 1 16 TRP HE3 5.210 . 5.210 4.994 4.890 5.082 . 0 0 "[ . 1 . 2]" 1
230 1 16 TRP H 1 17 CYS H 5.500 . 5.500 2.995 2.899 3.123 . 0 0 "[ . 1 . 2]" 1
231 1 16 TRP HA 1 16 TRP HD1 3.180 . 3.180 2.968 2.867 3.095 . 0 0 "[ . 1 . 2]" 1
232 1 16 TRP HA 1 16 TRP HE1 4.730 . 4.730 4.782 4.749 4.824 0.094 15 0 "[ . 1 . 2]" 1
233 1 16 TRP HA 1 17 CYS H 5.500 . 5.500 3.598 3.562 3.612 . 0 0 "[ . 1 . 2]" 1
234 1 16 TRP HA 1 19 ASP H 5.210 . 5.210 3.771 3.677 3.882 . 0 0 "[ . 1 . 2]" 1
235 1 16 TRP HA 1 19 ASP HB2 4.390 . 4.390 4.200 3.710 4.434 0.044 6 0 "[ . 1 . 2]" 1
236 1 16 TRP HA 1 19 ASP HB3 4.170 . 4.170 3.879 3.500 4.179 0.009 20 0 "[ . 1 . 2]" 1
237 1 16 TRP HA 1 20 HIS HD2 5.500 . 5.500 5.581 5.526 5.654 0.154 7 0 "[ . 1 . 2]" 1
238 1 16 TRP QB 1 16 TRP HD1 2.540 . 2.540 2.606 2.576 2.637 0.097 19 0 "[ . 1 . 2]" 1
239 1 16 TRP QB 1 16 TRP HE1 4.600 . 4.600 4.411 4.390 4.433 . 0 0 "[ . 1 . 2]" 1
240 1 16 TRP QB 1 16 TRP HE3 2.950 . 2.950 2.592 2.550 2.631 . 0 0 "[ . 1 . 2]" 1
241 1 16 TRP QB 1 17 CYS H 5.120 . 5.120 2.007 1.948 2.033 . 0 0 "[ . 1 . 2]" 1
242 1 16 TRP QB 1 18 ARG H 4.270 . 4.270 4.382 4.334 4.434 0.164 13 0 "[ . 1 . 2]" 1
243 1 16 TRP HD1 1 20 HIS HE1 5.000 . 5.000 3.823 3.502 4.020 . 0 0 "[ . 1 . 2]" 1
244 1 16 TRP HE1 1 20 HIS HB3 5.430 . 5.430 4.810 4.193 5.262 . 0 0 "[ . 1 . 2]" 1
245 1 16 TRP HE1 1 20 HIS HD2 5.000 . 5.000 4.174 3.578 4.825 . 0 0 "[ . 1 . 2]" 1
246 1 16 TRP HE1 1 20 HIS HE1 5.000 . 5.000 4.951 4.673 5.061 0.061 12 0 "[ . 1 . 2]" 1
247 1 16 TRP HE3 1 17 CYS H 5.500 . 5.500 2.673 2.579 2.775 . 0 0 "[ . 1 . 2]" 1
248 1 16 TRP HE3 1 17 CYS HA 3.100 . 3.100 2.671 2.472 2.842 . 0 0 "[ . 1 . 2]" 1
249 1 16 TRP HE3 1 17 CYS HB2 4.180 . 4.180 2.809 2.611 3.859 . 0 0 "[ . 1 . 2]" 1
250 1 16 TRP HE3 1 17 CYS HB3 4.620 . 4.620 3.902 3.711 4.494 . 0 0 "[ . 1 . 2]" 1
251 1 16 TRP HE3 1 20 HIS HB3 5.120 . 5.120 4.880 4.801 4.986 . 0 0 "[ . 1 . 2]" 1
252 1 16 TRP HE3 1 21 SER HB2 5.260 . 5.260 4.220 3.707 4.819 . 0 0 "[ . 1 . 2]" 1
253 1 16 TRP HE3 1 21 SER HB3 5.260 . 5.260 5.190 4.541 5.355 0.095 5 0 "[ . 1 . 2]" 1
254 1 16 TRP HH2 1 20 HIS HB2 5.370 . 5.370 4.671 4.488 4.924 . 0 0 "[ . 1 . 2]" 1
255 1 16 TRP HH2 1 20 HIS HB3 4.520 . 4.520 4.327 4.096 4.551 0.031 17 0 "[ . 1 . 2]" 1
256 1 16 TRP HZ2 1 20 HIS HB2 5.500 . 5.500 4.640 4.367 5.012 . 0 0 "[ . 1 . 2]" 1
257 1 16 TRP HZ2 1 20 HIS HB3 4.600 . 4.600 4.102 3.630 4.542 . 0 0 "[ . 1 . 2]" 1
258 1 16 TRP HZ3 1 17 CYS HA 3.890 . 3.890 3.675 3.463 3.904 0.014 13 0 "[ . 1 . 2]" 1
259 1 16 TRP HZ3 1 17 CYS HB3 5.500 . 5.500 5.521 5.342 5.629 0.129 14 0 "[ . 1 . 2]" 1
260 1 16 TRP HZ3 1 20 HIS HB2 5.500 . 5.500 4.176 3.951 4.331 . 0 0 "[ . 1 . 2]" 1
261 1 16 TRP HZ3 1 20 HIS HB3 4.640 . 4.640 4.705 4.653 4.756 0.116 19 0 "[ . 1 . 2]" 1
262 1 17 CYS H 1 18 ARG H 5.500 . 5.500 2.754 2.685 2.848 . 0 0 "[ . 1 . 2]" 1
263 1 17 CYS HA 1 18 ARG H 3.830 . 3.830 3.567 3.549 3.582 . 0 0 "[ . 1 . 2]" 1
264 1 17 CYS HA 1 20 HIS HB2 5.500 . 5.500 2.962 2.699 3.222 . 0 0 "[ . 1 . 2]" 1
265 1 17 CYS HA 1 20 HIS HB3 5.160 . 5.160 4.446 4.188 4.728 . 0 0 "[ . 1 . 2]" 1
266 1 17 CYS HA 1 21 SER H 4.100 . 4.100 2.780 1.977 3.220 . 0 0 "[ . 1 . 2]" 1
267 1 17 CYS HA 1 21 SER HB2 4.240 . 4.240 2.047 1.817 2.729 . 0 0 "[ . 1 . 2]" 1
268 1 17 CYS HA 1 21 SER HB3 4.540 . 4.540 3.264 2.294 3.768 . 0 0 "[ . 1 . 2]" 1
269 1 17 CYS HB2 1 18 ARG H 3.790 . 3.790 3.816 2.639 3.960 0.170 8 0 "[ . 1 . 2]" 1
270 1 17 CYS HB3 1 18 ARG H 4.130 . 4.130 2.535 2.408 3.084 . 0 0 "[ . 1 . 2]" 1
271 1 17 CYS HB3 1 21 SER HB2 4.520 . 4.520 4.015 3.332 4.643 0.123 4 0 "[ . 1 . 2]" 1
272 1 17 CYS HB3 1 21 SER HB3 4.880 . 4.880 4.784 3.926 5.027 0.147 8 0 "[ . 1 . 2]" 1
273 1 18 ARG H 1 18 ARG HB2 3.130 . 3.130 2.090 1.968 2.369 . 0 0 "[ . 1 . 2]" 1
274 1 18 ARG H 1 18 ARG HB3 3.520 . 3.520 3.144 2.733 3.558 0.038 20 0 "[ . 1 . 2]" 1
275 1 18 ARG H 1 18 ARG QD 4.520 . 4.520 4.250 3.383 4.619 0.099 11 0 "[ . 1 . 2]" 1
276 1 18 ARG H 1 18 ARG HE 5.210 . 5.210 4.548 3.335 5.251 0.041 12 0 "[ . 1 . 2]" 1
277 1 18 ARG H 1 18 ARG QG 3.850 . 3.850 3.332 2.281 3.872 0.022 14 0 "[ . 1 . 2]" 1
278 1 18 ARG H 1 19 ASP H 3.660 . 3.660 2.925 2.813 3.022 . 0 0 "[ . 1 . 2]" 1
279 1 18 ARG H 1 21 SER H 5.500 . 5.500 4.503 4.402 4.713 . 0 0 "[ . 1 . 2]" 1
280 1 18 ARG H 1 24 CYS HB2 5.260 . 5.260 5.179 4.352 5.365 0.105 2 0 "[ . 1 . 2]" 1
281 1 18 ARG H 1 24 CYS HB3 4.960 . 4.960 4.772 3.865 5.065 0.105 6 0 "[ . 1 . 2]" 1
282 1 18 ARG HA 1 18 ARG HB2 3.080 . 3.080 2.791 2.568 3.026 . 0 0 "[ . 1 . 2]" 1
283 1 18 ARG HA 1 18 ARG QD 4.150 . 4.150 4.004 3.716 4.128 . 0 0 "[ . 1 . 2]" 1
284 1 18 ARG HA 1 18 ARG HE 4.870 . 4.870 4.354 2.891 4.979 0.109 16 0 "[ . 1 . 2]" 1
285 1 18 ARG HA 1 18 ARG QG 3.370 . 3.370 2.192 2.064 2.333 . 0 0 "[ . 1 . 2]" 1
286 1 18 ARG HA 1 19 ASP H 4.760 . 4.760 3.579 3.563 3.598 . 0 0 "[ . 1 . 2]" 1
287 1 18 ARG HB2 1 18 ARG QD 3.280 . 3.280 2.599 2.190 2.981 . 0 0 "[ . 1 . 2]" 1
288 1 18 ARG HB2 1 18 ARG HE 3.590 . 3.590 2.874 2.042 3.664 0.074 5 0 "[ . 1 . 2]" 1
289 1 18 ARG HB2 1 19 ASP H 4.520 . 4.520 3.202 2.502 3.664 . 0 0 "[ . 1 . 2]" 1
290 1 18 ARG HB2 1 19 ASP HA 5.500 . 5.500 5.349 4.709 5.636 0.136 7 0 "[ . 1 . 2]" 1
291 1 18 ARG HB3 1 18 ARG HE 3.850 . 3.850 3.082 1.944 3.917 0.067 15 0 "[ . 1 . 2]" 1
292 1 18 ARG HB3 1 19 ASP H 4.560 . 4.560 2.757 2.344 3.315 . 0 0 "[ . 1 . 2]" 1
293 1 18 ARG HB3 1 19 ASP HA 4.730 . 4.730 4.167 4.081 4.369 . 0 0 "[ . 1 . 2]" 1
294 1 18 ARG QG 1 19 ASP H 5.500 . 5.500 4.182 3.870 4.410 . 0 0 "[ . 1 . 2]" 1
295 1 19 ASP H 1 19 ASP HB3 4.050 . 4.050 2.865 2.654 3.124 . 0 0 "[ . 1 . 2]" 1
296 1 19 ASP H 1 20 HIS H 4.210 . 4.210 2.318 2.282 2.359 . 0 0 "[ . 1 . 2]" 1
297 1 19 ASP H 1 21 SER H 4.900 . 4.900 3.793 3.547 4.087 . 0 0 "[ . 1 . 2]" 1
298 1 19 ASP HA 1 20 HIS H 4.100 . 4.100 3.540 3.504 3.572 . 0 0 "[ . 1 . 2]" 1
299 1 19 ASP HB2 1 20 HIS H 5.310 . 5.310 3.584 3.211 3.837 . 0 0 "[ . 1 . 2]" 1
300 1 19 ASP HB2 1 20 HIS HE1 4.580 . 4.580 3.988 3.611 4.244 . 0 0 "[ . 1 . 2]" 1
301 1 19 ASP HB3 1 20 HIS H 4.840 . 4.840 2.863 2.551 3.045 . 0 0 "[ . 1 . 2]" 1
302 1 19 ASP HB3 1 20 HIS HD2 5.090 . 5.090 5.123 5.030 5.207 0.117 6 0 "[ . 1 . 2]" 1
303 1 20 HIS H 1 20 HIS HD2 5.430 . 5.430 5.011 4.815 5.106 . 0 0 "[ . 1 . 2]" 1
304 1 20 HIS H 1 21 SER H 3.390 . 3.390 2.383 2.244 2.544 . 0 0 "[ . 1 . 2]" 1
305 1 20 HIS HA 1 20 HIS HD2 4.810 . 4.810 3.587 3.492 3.700 . 0 0 "[ . 1 . 2]" 1
306 1 20 HIS HA 1 21 SER H 3.940 . 3.940 3.449 3.325 3.556 . 0 0 "[ . 1 . 2]" 1
307 1 20 HIS HB2 1 21 SER H 5.500 . 5.500 3.237 2.264 3.610 . 0 0 "[ . 1 . 2]" 1
308 1 20 HIS HB3 1 21 SER H 4.900 . 4.900 4.132 3.398 4.349 . 0 0 "[ . 1 . 2]" 1
309 1 21 SER H 1 21 SER HB2 3.510 . 3.510 2.608 2.374 3.011 . 0 0 "[ . 1 . 2]" 1
310 1 21 SER H 1 21 SER HB3 3.660 . 3.660 3.518 2.792 3.780 0.120 14 0 "[ . 1 . 2]" 1
311 1 21 SER H 1 22 ARG H 5.500 . 5.500 4.352 3.908 4.644 . 0 0 "[ . 1 . 2]" 1
312 1 21 SER HA 1 22 ARG H 4.140 . 4.140 2.293 2.199 2.401 . 0 0 "[ . 1 . 2]" 1
313 1 21 SER HA 1 23 CYS H 4.960 . 4.960 4.158 3.718 4.527 . 0 0 "[ . 1 . 2]" 1
314 1 21 SER HB2 1 22 ARG H 5.500 . 5.500 4.124 3.365 4.687 . 0 0 "[ . 1 . 2]" 1
315 1 21 SER HB2 1 23 CYS H 4.580 . 4.580 3.865 3.142 4.649 0.069 13 0 "[ . 1 . 2]" 1
316 1 21 SER HB3 1 22 ARG H 5.000 . 5.000 3.275 2.504 4.154 . 0 0 "[ . 1 . 2]" 1
317 1 21 SER HB3 1 23 CYS H 4.540 . 4.540 2.906 2.313 3.437 . 0 0 "[ . 1 . 2]" 1
318 1 22 ARG H 1 22 ARG QD 5.500 . 5.500 4.080 2.283 4.943 . 0 0 "[ . 1 . 2]" 1
319 1 22 ARG H 1 23 CYS H 5.500 . 5.500 2.954 1.867 3.753 . 0 0 "[ . 1 . 2]" 1
320 1 22 ARG HA 1 22 ARG QG 3.740 . 3.740 2.460 1.971 2.987 . 0 0 "[ . 1 . 2]" 1
321 1 22 ARG HA 1 23 CYS H 4.180 . 4.180 2.840 2.534 3.437 . 0 0 "[ . 1 . 2]" 1
322 1 22 ARG HA 1 24 CYS H 5.370 . 5.370 3.847 3.375 4.927 . 0 0 "[ . 1 . 2]" 1
323 1 22 ARG HB2 1 22 ARG HE 5.500 . 5.500 3.701 2.055 4.982 . 0 0 "[ . 1 . 2]" 1
324 1 22 ARG HB2 1 23 CYS H 4.760 . 4.760 4.170 3.231 4.574 . 0 0 "[ . 1 . 2]" 1
325 1 22 ARG HB2 1 23 CYS HA 5.500 . 5.500 5.028 4.396 5.554 0.054 12 0 "[ . 1 . 2]" 1
326 1 22 ARG HB3 1 22 ARG HE 4.560 . 4.560 3.198 1.882 4.560 . 0 0 "[ . 1 . 2]" 1
327 1 22 ARG HB3 1 23 CYS H 4.780 . 4.780 4.337 3.166 4.516 . 0 0 "[ . 1 . 2]" 1
328 1 22 ARG HB3 1 23 CYS HA 5.500 . 5.500 4.816 4.107 5.090 . 0 0 "[ . 1 . 2]" 1
329 1 22 ARG QG 1 23 CYS H 5.120 . 5.120 4.484 4.253 4.776 . 0 0 "[ . 1 . 2]" 1
330 1 23 CYS H 1 23 CYS HB2 4.050 . 4.050 2.782 1.975 3.692 . 0 0 "[ . 1 . 2]" 1
331 1 23 CYS H 1 23 CYS HB3 4.070 . 4.070 2.720 2.273 2.969 . 0 0 "[ . 1 . 2]" 1
332 1 23 CYS H 1 24 CYS H 4.400 . 4.400 2.546 1.881 3.660 . 0 0 "[ . 1 . 2]" 1
333 1 23 CYS HA 1 24 CYS H 4.470 . 4.470 3.093 2.380 3.608 . 0 0 "[ . 1 . 2]" 1
334 1 23 CYS HB2 1 24 CYS H 5.500 . 5.500 4.276 3.380 4.697 . 0 0 "[ . 1 . 2]" 1
335 1 23 CYS HB3 1 24 CYS H 5.500 . 5.500 3.753 2.416 4.617 . 0 0 "[ . 1 . 2]" 1
336 1 24 CYS H 1 24 CYS HB2 3.950 . 3.950 2.823 2.171 3.545 . 0 0 "[ . 1 . 2]" 1
337 1 24 CYS H 1 24 CYS HB3 4.210 . 4.210 3.380 2.437 3.736 . 0 0 "[ . 1 . 2]" 1
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