NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577986 |
2mcr   |
19450 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mcr
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 620
_Distance_constraint_stats_list.Viol_count 1438
_Distance_constraint_stats_list.Viol_total 1471.459
_Distance_constraint_stats_list.Viol_max 0.235
_Distance_constraint_stats_list.Viol_rms 0.0120
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0341
_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 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 GLU 1.879 0.083 5 0 "[ . 1 . 2 . 3]"
1 4 ASP 0.896 0.071 25 0 "[ . 1 . 2 . 3]"
1 5 LEU 3.260 0.073 23 0 "[ . 1 . 2 . 3]"
1 6 ASN 0.785 0.066 16 0 "[ . 1 . 2 . 3]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 8 HIS 0.512 0.058 5 0 "[ . 1 . 2 . 3]"
1 9 CYS 1.568 0.080 4 0 "[ . 1 . 2 . 3]"
1 10 GLU 1.952 0.080 4 0 "[ . 1 . 2 . 3]"
1 11 MET 0.109 0.035 16 0 "[ . 1 . 2 . 3]"
1 12 TRP 4.925 0.139 10 0 "[ . 1 . 2 . 3]"
1 13 GLN 4.530 0.098 23 0 "[ . 1 . 2 . 3]"
1 14 GLN 7.948 0.235 24 0 "[ . 1 . 2 . 3]"
1 15 LEU 1.536 0.072 10 0 "[ . 1 . 2 . 3]"
1 16 GLY 1.230 0.072 10 0 "[ . 1 . 2 . 3]"
1 17 HIS 2.126 0.090 16 0 "[ . 1 . 2 . 3]"
1 18 CYS 4.240 0.098 4 0 "[ . 1 . 2 . 3]"
1 19 GLN 3.632 0.097 4 0 "[ . 1 . 2 . 3]"
1 20 TYR 2.331 0.098 4 0 "[ . 1 . 2 . 3]"
1 21 SER 0.187 0.030 4 0 "[ . 1 . 2 . 3]"
1 22 PRO 0.503 0.041 19 0 "[ . 1 . 2 . 3]"
1 23 LYS 0.105 0.034 3 0 "[ . 1 . 2 . 3]"
1 24 TYR 0.351 0.041 19 0 "[ . 1 . 2 . 3]"
1 25 MET 1.469 0.088 20 0 "[ . 1 . 2 . 3]"
1 26 GLY 1.084 0.046 28 0 "[ . 1 . 2 . 3]"
1 27 HIS 5.066 0.063 30 0 "[ . 1 . 2 . 3]"
1 28 TYR 4.156 0.086 30 0 "[ . 1 . 2 . 3]"
1 29 CYS 0.479 0.033 23 0 "[ . 1 . 2 . 3]"
1 30 LYS 2.717 0.086 30 0 "[ . 1 . 2 . 3]"
1 31 LYS 8.117 0.129 4 0 "[ . 1 . 2 . 3]"
1 32 ALA 4.171 0.129 4 0 "[ . 1 . 2 . 3]"
1 33 CYS 5.153 0.137 19 0 "[ . 1 . 2 . 3]"
1 34 GLY 2.385 0.135 20 0 "[ . 1 . 2 . 3]"
1 35 LEU 5.701 0.135 20 0 "[ . 1 . 2 . 3]"
1 36 CYS 2.280 0.078 23 0 "[ . 1 . 2 . 3]"
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 1 VAL QG 0.000 . 3.080 2.249 2.059 2.451 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 VAL HA 1 2 CYS HA 0.000 . 4.860 4.475 4.427 4.549 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 1 VAL QG 1 2 CYS HA 0.000 . 3.960 3.501 3.213 3.842 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 1 VAL QG 1 3 GLU H 0.000 . 4.440 4.010 3.729 4.387 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 CYS CB 1 36 CYS SG 0.000 . 3.100 3.032 3.021 3.051 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 CYS HA 1 30 LYS HG2 0.000 . 4.100 3.764 3.504 3.958 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 CYS HA 1 36 CYS QB 0.000 . 5.340 4.522 4.113 5.131 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 CYS HA 1 3 GLU H 0.000 . 2.520 2.211 2.188 2.227 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 CYS QB 1 3 GLU H 0.000 . 3.700 3.269 3.167 3.367 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 2 CYS SG 1 36 CYS CB 0.000 . 3.100 3.031 3.019 3.053 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 2 CYS SG 1 36 CYS SG 0.000 . 2.100 2.022 2.018 2.027 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 GLU H 1 30 LYS H 0.000 . 4.800 3.782 3.274 4.089 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 GLU H 1 30 LYS HB3 0.000 . 4.630 3.911 3.380 4.283 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 GLU H 1 30 LYS HD3 0.000 . 4.600 4.119 3.847 4.415 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 3 GLU H 1 30 LYS HG2 0.000 . 4.100 2.369 2.134 2.551 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 3 GLU H 1 30 LYS HG3 0.000 . 4.550 2.092 1.937 2.380 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 GLU H 1 31 LYS H 0.000 . 5.070 4.167 3.514 4.689 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 GLU H 1 3 GLU HB3 0.000 . 3.530 3.316 3.241 3.357 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 3 GLU H 1 3 GLU HG2 0.000 . 3.310 2.659 2.548 2.733 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 GLU H 1 3 GLU HG3 0.000 . 4.070 3.695 3.611 3.810 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 3 GLU H 1 5 LEU MD2 0.000 . 4.580 4.400 4.088 4.622 0.042 30 0 "[ . 1 . 2 . 3]" 1
22 1 3 GLU HA 1 30 LYS HG2 0.000 . 4.420 4.062 3.639 4.424 0.004 20 0 "[ . 1 . 2 . 3]" 1
23 1 3 GLU HA 1 31 LYS H 0.000 . 4.290 3.480 3.375 3.615 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 3 GLU HA 1 31 LYS HA 0.000 . 5.390 5.433 5.387 5.473 0.083 5 0 "[ . 1 . 2 . 3]" 1
25 1 3 GLU HA 1 31 LYS QD 0.000 . 3.820 2.056 1.955 2.544 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 3 GLU HA 1 32 ALA H 0.000 . 5.500 5.471 5.303 5.542 0.042 21 0 "[ . 1 . 2 . 3]" 1
27 1 3 GLU HA 1 36 CYS QB 0.000 . 5.340 4.738 4.241 5.203 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 3 GLU HA 1 3 GLU HG2 0.000 . 4.010 3.711 3.693 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 3 GLU HA 1 4 ASP H 0.000 . 2.670 2.374 2.285 2.404 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 3 GLU HA 1 4 ASP HB3 0.000 . 4.870 4.676 4.596 4.764 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 3 GLU HB2 1 4 ASP H 0.000 . 2.960 2.716 2.634 2.833 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 3 GLU HG2 1 4 ASP H 0.000 . 4.420 4.408 4.301 4.457 0.037 19 0 "[ . 1 . 2 . 3]" 1
33 1 3 GLU HG3 1 4 ASP HA 0.000 . 4.980 4.337 4.160 4.446 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 4 ASP H 1 4 ASP HB3 0.000 . 2.920 2.631 2.517 2.851 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 4 ASP H 1 5 LEU MD2 0.000 . 5.360 5.157 4.867 5.379 0.019 14 0 "[ . 1 . 2 . 3]" 1
36 1 4 ASP HA 1 29 CYS H 0.000 . 4.960 4.867 4.754 4.950 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 4 ASP HA 1 29 CYS HA 0.000 . 3.210 2.016 1.926 2.100 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 4 ASP HA 1 30 LYS H 0.000 . 3.740 2.769 2.593 2.958 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 4 ASP HA 1 30 LYS HD2 0.000 . 5.500 5.232 4.942 5.466 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 4 ASP HA 1 31 LYS H 0.000 . 4.180 4.120 4.041 4.181 0.001 26 0 "[ . 1 . 2 . 3]" 1
41 1 4 ASP HA 1 31 LYS HB2 0.000 . 5.050 4.784 4.673 4.899 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 4 ASP HA 1 32 ALA H 0.000 . 4.700 4.481 4.383 4.594 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 4 ASP HA 1 32 ALA MB 0.000 . 5.500 4.361 4.244 4.465 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 4 ASP HA 1 5 LEU H 0.000 . 2.860 2.209 2.155 2.266 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 4 ASP HA 1 5 LEU HB2 0.000 . 4.610 4.589 4.529 4.635 0.025 22 0 "[ . 1 . 2 . 3]" 1
46 1 4 ASP HA 1 5 LEU HG 0.000 . 4.250 3.795 3.614 3.972 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 4 ASP HA 1 5 LEU MD2 0.000 . 4.750 4.510 4.332 4.687 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 4 ASP HA 1 6 ASN H 0.000 . 4.050 3.871 3.700 4.021 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 4 ASP HB2 1 29 CYS HA 0.000 . 4.100 3.715 3.431 3.886 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 4 ASP HB2 1 5 LEU H 0.000 . 3.390 3.215 2.938 3.461 0.071 25 0 "[ . 1 . 2 . 3]" 1
51 1 4 ASP HB3 1 29 CYS HA 0.000 . 4.140 3.737 3.438 3.912 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 4 ASP HB3 1 31 LYS H 0.000 . 4.640 4.545 4.206 4.680 0.040 5 0 "[ . 1 . 2 . 3]" 1
53 1 4 ASP HB3 1 32 ALA H 0.000 . 4.320 3.940 3.642 4.119 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 4 ASP HB3 1 32 ALA MB 0.000 . 3.920 3.573 3.338 3.781 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 4 ASP HB3 1 5 LEU H 0.000 . 4.270 4.184 4.061 4.289 0.019 23 0 "[ . 1 . 2 . 3]" 1
56 1 5 LEU H 1 28 TYR HA 0.000 . 4.040 3.760 3.520 3.986 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 5 LEU H 1 28 TYR HB2 0.000 . 5.210 5.062 4.899 5.203 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 5 LEU H 1 28 TYR QD 0.000 . 4.300 4.299 4.249 4.349 0.049 23 0 "[ . 1 . 2 . 3]" 1
59 1 5 LEU H 1 29 CYS HA 0.000 . 3.810 2.780 2.636 2.937 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 5 LEU H 1 30 LYS H 0.000 . 4.390 4.129 3.912 4.395 0.005 30 0 "[ . 1 . 2 . 3]" 1
61 1 5 LEU H 1 5 LEU HB2 0.000 . 3.220 2.464 2.386 2.526 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 5 LEU H 1 5 LEU HB3 0.000 . 3.750 3.665 3.606 3.717 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 5 LEU H 1 5 LEU HG 0.000 . 3.280 2.535 2.257 2.828 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 5 LEU H 1 5 LEU MD1 0.000 . 4.300 3.796 3.636 3.980 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 5 LEU H 1 5 LEU MD2 0.000 . 4.510 3.560 3.286 3.742 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 5 LEU H 1 6 ASN H 0.000 . 3.040 2.226 2.027 2.526 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 5 LEU HA 1 28 TYR QD 0.000 . 5.110 4.839 4.700 4.943 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 5 LEU HA 1 5 LEU HG 0.000 . 3.580 3.004 2.945 3.096 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 5 LEU HA 1 5 LEU MD2 0.000 . 3.100 2.059 2.004 2.173 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 5 LEU HB2 1 28 TYR H 0.000 . 5.180 5.063 4.970 5.171 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 5 LEU HB2 1 28 TYR HA 0.000 . 3.340 2.318 2.234 2.446 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 5 LEU HB2 1 28 TYR HB3 0.000 . 3.900 2.873 2.794 2.949 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 5 LEU HB2 1 28 TYR QD 0.000 . 2.810 2.323 2.224 2.419 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 5 LEU HB2 1 5 LEU MD1 0.000 . 3.430 2.322 2.286 2.350 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 5 LEU HB2 1 6 ASN H 0.000 . 3.850 2.781 2.627 2.916 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 5 LEU HB3 1 28 TYR HB3 0.000 . 4.570 4.456 4.364 4.542 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 5 LEU HB3 1 28 TYR QD 0.000 . 2.970 2.987 2.912 3.043 0.073 23 0 "[ . 1 . 2 . 3]" 1
78 1 5 LEU HB3 1 6 ASN H 0.000 . 3.880 3.784 3.643 3.906 0.026 22 0 "[ . 1 . 2 . 3]" 1
79 1 5 LEU HB3 1 6 ASN HB2 0.000 . 4.970 4.800 4.551 5.036 0.066 16 0 "[ . 1 . 2 . 3]" 1
80 1 5 LEU HG 1 28 TYR HA 0.000 . 3.990 3.090 2.814 3.370 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 5 LEU HG 1 29 CYS H 0.000 . 5.500 5.172 5.042 5.261 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 5 LEU HG 1 29 CYS HA 0.000 . 4.610 4.125 3.939 4.366 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 5 LEU HG 1 6 ASN H 0.000 . 4.640 4.315 4.238 4.388 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 5 LEU MD1 1 27 HIS H 0.000 . 5.500 5.528 5.498 5.563 0.063 30 0 "[ . 1 . 2 . 3]" 1
85 1 5 LEU MD1 1 27 HIS HD2 0.000 . 3.820 3.803 3.717 3.849 0.029 28 0 "[ . 1 . 2 . 3]" 1
86 1 5 LEU MD1 1 28 TYR H 0.000 . 4.470 4.077 3.993 4.163 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 5 LEU MD1 1 28 TYR HA 0.000 . 2.970 1.981 1.959 2.010 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 5 LEU MD1 1 28 TYR HB3 0.000 . 3.970 3.957 3.892 4.003 0.033 22 0 "[ . 1 . 2 . 3]" 1
89 1 5 LEU MD1 1 28 TYR QD 0.000 . 3.340 3.235 3.093 3.358 0.018 5 0 "[ . 1 . 2 . 3]" 1
90 1 5 LEU MD1 1 28 TYR QE 0.000 . 5.500 3.971 3.715 4.199 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 5 LEU MD1 1 29 CYS HA 0.000 . 5.230 4.856 4.528 5.149 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 5 LEU MD1 1 6 ASN H 0.000 . 5.110 4.679 4.573 4.746 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 5 LEU MD2 1 6 ASN H 0.000 . 5.490 4.625 4.543 4.710 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 6 ASN H 1 28 TYR HA 0.000 . 4.980 4.523 4.418 4.634 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 6 ASN H 1 28 TYR HB3 0.000 . 3.820 3.240 3.075 3.390 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 6 ASN H 1 29 CYS HA 0.000 . 4.660 4.232 4.043 4.453 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 6 ASN H 1 6 ASN HB2 0.000 . 3.210 2.566 2.263 2.764 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 6 ASN H 1 6 ASN HB3 0.000 . 3.610 2.976 2.672 3.562 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 6 ASN H 1 7 ALA H 0.000 . 5.400 4.550 4.517 4.569 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 6 ASN H 1 9 CYS HB3 0.000 . 5.190 4.821 4.491 5.157 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 6 ASN HA 1 7 ALA MB 0.000 . 4.280 4.056 3.996 4.102 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 6 ASN HA 1 8 HIS H 0.000 . 4.370 3.801 3.680 3.949 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 6 ASN HB2 1 12 TRP HH2 0.000 . 4.890 3.238 3.048 3.474 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 6 ASN HB2 1 12 TRP HZ3 0.000 . 4.060 2.669 2.310 3.163 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 6 ASN HB2 1 28 TYR QD 0.000 . 4.240 2.844 2.606 3.297 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 6 ASN HB2 1 28 TYR QE 0.000 . 5.100 4.540 4.152 5.122 0.022 30 0 "[ . 1 . 2 . 3]" 1
107 1 6 ASN HB2 1 7 ALA H 0.000 . 5.270 4.269 4.205 4.339 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 6 ASN HB2 1 8 HIS H 0.000 . 4.720 4.187 3.825 4.424 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 6 ASN HB2 1 9 CYS H 0.000 . 4.640 4.380 3.686 4.672 0.032 19 0 "[ . 1 . 2 . 3]" 1
110 1 6 ASN HB3 1 12 TRP HH2 0.000 . 4.480 3.312 2.739 3.696 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 6 ASN HB3 1 12 TRP HZ3 0.000 . 3.760 3.032 2.624 3.691 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 6 ASN HB3 1 8 HIS H 0.000 . 4.150 2.848 2.224 3.289 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 6 ASN HB3 1 9 CYS H 0.000 . 4.970 3.036 2.869 3.454 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 6 ASN HB3 1 9 CYS HA 0.000 . 4.360 3.696 3.168 4.400 0.040 20 0 "[ . 1 . 2 . 3]" 1
115 1 6 ASN HD21 1 12 TRP HH2 0.000 . 4.330 2.703 1.920 3.032 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 6 ASN HD21 1 12 TRP HZ3 0.000 . 4.630 3.261 1.808 4.139 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 6 ASN HD22 1 12 TRP HH2 0.000 . 4.330 2.687 2.418 3.078 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 6 ASN HD22 1 12 TRP HZ3 0.000 . 4.630 4.225 3.257 4.640 0.010 22 0 "[ . 1 . 2 . 3]" 1
119 1 6 ASN QD 1 12 TRP HH2 0.000 . 3.710 2.367 1.879 2.707 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 6 ASN QD 1 12 TRP HZ3 0.000 . 3.810 3.123 1.799 3.836 0.026 9 0 "[ . 1 . 2 . 3]" 1
121 1 7 ALA H 1 8 HIS H 0.000 . 4.460 2.570 2.480 2.628 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 7 ALA HA 1 9 CYS H 0.000 . 4.120 3.518 3.388 3.636 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 7 ALA MB 1 8 HIS HD2 0.000 . 3.780 2.999 2.575 3.717 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 8 HIS H 1 8 HIS HB2 0.000 . 3.300 2.450 2.380 2.517 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 8 HIS H 1 8 HIS HB3 0.000 . 3.800 3.653 3.622 3.678 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 8 HIS H 1 8 HIS HD2 0.000 . 4.450 3.426 2.638 4.168 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 8 HIS H 1 9 CYS H 0.000 . 3.350 2.558 2.427 2.651 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 8 HIS HA 1 10 GLU H 0.000 . 4.300 3.978 3.804 4.250 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 8 HIS HA 1 11 MET H 0.000 . 4.010 3.022 2.945 3.132 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 8 HIS HA 1 8 HIS HD2 0.000 . 3.840 2.411 2.231 3.873 0.033 5 0 "[ . 1 . 2 . 3]" 1
131 1 8 HIS HA 1 9 CYS H 0.000 . 3.530 3.201 3.119 3.302 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 8 HIS HB2 1 12 TRP HD1 0.000 . 5.500 4.836 4.566 5.236 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 8 HIS HB2 1 12 TRP HE3 0.000 . 5.480 4.882 4.683 5.107 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 8 HIS HB2 1 12 TRP HH2 0.000 . 4.650 3.709 3.483 3.888 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 8 HIS HB2 1 12 TRP HZ2 0.000 . 5.500 2.620 2.462 2.797 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 8 HIS HB2 1 9 CYS H 0.000 . 4.050 3.727 3.533 3.878 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 8 HIS HB3 1 11 MET H 0.000 . 5.000 4.068 3.935 4.218 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 8 HIS HB3 1 12 TRP H 0.000 . 5.090 3.947 3.663 4.164 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 8 HIS HB3 1 12 TRP HD1 0.000 . 4.450 3.714 3.419 4.151 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 8 HIS HB3 1 12 TRP HE3 0.000 . 5.500 5.472 5.378 5.536 0.036 23 0 "[ . 1 . 2 . 3]" 1
141 1 8 HIS HB3 1 12 TRP HH2 0.000 . 5.320 5.215 4.952 5.373 0.053 27 0 "[ . 1 . 2 . 3]" 1
142 1 8 HIS HB3 1 12 TRP HZ2 0.000 . 4.830 3.569 3.334 3.766 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 8 HIS HB3 1 8 HIS HD2 0.000 . 3.910 3.590 3.226 3.968 0.058 5 0 "[ . 1 . 2 . 3]" 1
144 1 9 CYS CB 1 29 CYS SG 0.000 . 3.100 3.013 3.001 3.025 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 9 CYS H 1 10 GLU H 0.000 . 3.530 2.939 2.860 3.006 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 9 CYS H 1 10 GLU QB 0.000 . 4.750 4.725 4.636 4.815 0.065 4 0 "[ . 1 . 2 . 3]" 1
147 1 9 CYS H 1 32 ALA MB 0.000 . 5.500 5.419 5.215 5.533 0.033 29 0 "[ . 1 . 2 . 3]" 1
148 1 9 CYS H 1 9 CYS HB2 0.000 . 2.940 2.242 2.116 2.337 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 9 CYS H 1 9 CYS HB3 0.000 . 3.620 3.542 3.457 3.595 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 9 CYS HA 1 12 TRP H 0.000 . 4.030 3.462 3.322 3.619 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 9 CYS HA 1 12 TRP HB2 0.000 . 4.630 2.999 2.751 3.237 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 9 CYS HA 1 12 TRP HE3 0.000 . 3.080 2.897 2.721 3.037 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 9 CYS HA 1 12 TRP HZ3 0.000 . 4.270 4.198 4.057 4.306 0.036 23 0 "[ . 1 . 2 . 3]" 1
154 1 9 CYS HA 1 13 GLN H 0.000 . 4.280 3.949 3.727 4.244 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 9 CYS HA 1 25 MET ME 0.000 . 3.420 2.939 2.579 3.309 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 9 CYS HA 1 29 CYS HB2 0.000 . 4.830 4.604 4.496 4.742 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 9 CYS HA 1 32 ALA MB 0.000 . 4.100 4.045 3.893 4.122 0.022 12 0 "[ . 1 . 2 . 3]" 1
158 1 9 CYS HB2 1 10 GLU H 0.000 . 2.960 2.644 2.532 2.768 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 9 CYS HB2 1 10 GLU QB 0.000 . 4.810 4.398 4.203 4.733 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 9 CYS HB3 1 10 GLU H 0.000 . 3.610 3.050 2.649 3.269 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 9 CYS HB3 1 10 GLU QB 0.000 . 4.560 4.551 4.370 4.640 0.080 4 0 "[ . 1 . 2 . 3]" 1
162 1 9 CYS HB3 1 11 MET H 0.000 . 5.310 5.197 4.869 5.345 0.035 16 0 "[ . 1 . 2 . 3]" 1
163 1 9 CYS HB3 1 29 CYS HA 0.000 . 4.390 4.048 3.896 4.243 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 9 CYS HB3 1 29 CYS HB2 0.000 . 4.300 3.998 3.756 4.270 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 9 CYS HB3 1 32 ALA H 0.000 . 4.670 4.436 4.216 4.607 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 9 CYS SG 1 29 CYS CB 0.000 . 3.100 3.022 3.009 3.036 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 9 CYS SG 1 29 CYS SG 0.000 . 2.100 2.019 2.017 2.022 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 10 GLU H 1 10 GLU QB 0.000 . 2.600 2.297 2.254 2.365 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 10 GLU H 1 10 GLU QG 0.000 . 4.040 3.473 2.201 4.078 0.038 15 0 "[ . 1 . 2 . 3]" 1
170 1 10 GLU H 1 11 MET H 0.000 . 3.200 2.654 2.592 2.754 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 10 GLU H 1 12 TRP H 0.000 . 4.470 4.098 4.011 4.224 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 10 GLU H 1 13 GLN H 0.000 . 4.860 4.711 4.634 4.829 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 10 GLU HA 1 10 GLU QG 0.000 . 3.290 2.426 2.250 2.793 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 10 GLU HA 1 12 TRP H 0.000 . 4.390 4.154 3.958 4.363 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 10 GLU HA 1 12 TRP HB2 0.000 . 5.490 5.350 5.153 5.533 0.043 26 0 "[ . 1 . 2 . 3]" 1
176 1 10 GLU HA 1 13 GLN H 0.000 . 3.490 3.373 3.147 3.460 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 10 GLU HA 1 13 GLN HB3 0.000 . 3.590 3.465 3.211 3.607 0.017 11 0 "[ . 1 . 2 . 3]" 1
178 1 10 GLU HA 1 14 GLN H 0.000 . 4.300 3.598 3.458 3.926 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 10 GLU HB2 1 10 GLU QG 0.000 . 2.460 2.344 2.197 2.418 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 10 GLU HB2 1 14 GLN HE21 0.000 . 4.770 4.665 4.281 4.799 0.029 10 0 "[ . 1 . 2 . 3]" 1
181 1 10 GLU HB3 1 10 GLU QG 0.000 . 2.460 2.356 2.193 2.397 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 10 GLU HB3 1 14 GLN HE21 0.000 . 4.770 3.633 3.244 3.822 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 10 GLU QB 1 11 MET H 0.000 . 3.530 2.581 2.477 2.691 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 10 GLU QB 1 13 GLN H 0.000 . 5.340 4.989 4.759 5.104 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 10 GLU QB 1 14 GLN HE21 0.000 . 3.930 3.512 3.152 3.677 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 10 GLU QB 1 14 GLN HE22 0.000 . 3.880 3.900 3.848 3.937 0.057 24 0 "[ . 1 . 2 . 3]" 1
187 1 10 GLU QG 1 11 MET H 0.000 . 5.110 3.889 3.673 4.175 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 11 MET H 1 11 MET QG 0.000 . 4.300 2.383 2.052 4.041 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 11 MET H 1 12 TRP H 0.000 . 3.880 2.660 2.622 2.703 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 11 MET H 1 13 GLN H 0.000 . 4.440 4.271 4.189 4.349 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 11 MET H 1 14 GLN H 0.000 . 4.980 4.745 4.597 4.845 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 11 MET HA 1 11 MET QG 0.000 . 3.600 2.533 2.231 2.965 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 11 MET HA 1 12 TRP HD1 0.000 . 5.240 4.792 4.558 4.995 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 11 MET HA 1 14 GLN H 0.000 . 4.540 3.922 3.603 4.071 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 11 MET HA 1 14 GLN HE21 0.000 . 4.750 2.602 2.377 2.935 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 11 MET HA 1 14 GLN HE22 0.000 . 5.500 2.574 2.485 2.716 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 11 MET HA 1 15 LEU H 0.000 . 5.200 4.608 4.174 4.826 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 11 MET QB 1 12 TRP H 0.000 . 3.070 2.680 2.532 2.789 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 11 MET QB 1 12 TRP HD1 0.000 . 3.640 3.005 2.763 3.231 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 11 MET QB 1 14 GLN HE22 0.000 . 5.340 4.346 4.004 4.524 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 11 MET QG 1 12 TRP H 0.000 . 4.580 4.041 3.897 4.168 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 12 TRP H 1 12 TRP HB2 0.000 . 3.840 2.521 2.457 2.586 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 12 TRP H 1 12 TRP HD1 0.000 . 4.030 3.147 2.972 3.334 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 12 TRP H 1 12 TRP HE3 0.000 . 5.500 4.558 4.491 4.644 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 12 TRP H 1 13 GLN H 0.000 . 3.310 2.509 2.415 2.653 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 12 TRP H 1 13 GLN HB3 0.000 . 4.660 4.634 4.557 4.712 0.052 22 0 "[ . 1 . 2 . 3]" 1
207 1 12 TRP H 1 14 GLN HE21 0.000 . 5.500 5.081 4.853 5.512 0.012 24 0 "[ . 1 . 2 . 3]" 1
208 1 12 TRP H 1 25 MET ME 0.000 . 4.110 3.852 3.686 3.984 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 12 TRP HA 1 12 TRP HD1 0.000 . 2.700 2.166 2.065 2.214 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 12 TRP HA 1 12 TRP HE3 0.000 . 5.500 5.236 5.202 5.259 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 12 TRP HA 1 14 GLN H 0.000 . 4.280 4.349 4.297 4.419 0.139 10 0 "[ . 1 . 2 . 3]" 1
212 1 12 TRP HA 1 17 HIS HD2 0.000 . 5.500 3.554 3.328 3.736 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 12 TRP HB2 1 12 TRP HZ3 0.000 . 5.320 5.097 5.065 5.157 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 12 TRP HB2 1 13 GLN H 0.000 . 3.550 2.539 2.463 2.664 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 12 TRP HB2 1 13 GLN HB3 0.000 . 4.650 4.061 3.983 4.182 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 12 TRP HB2 1 17 HIS H 0.000 . 5.260 4.974 4.819 5.069 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 12 TRP HB2 1 17 HIS HB2 0.000 . 4.010 3.144 3.036 3.286 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 12 TRP HB2 1 17 HIS HB3 0.000 . 4.710 4.064 3.959 4.230 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 12 TRP HB2 1 17 HIS HD2 0.000 . 5.470 5.509 5.452 5.560 0.090 16 0 "[ . 1 . 2 . 3]" 1
220 1 12 TRP HB2 1 25 MET ME 0.000 . 2.990 2.134 2.043 2.229 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 12 TRP HB3 1 13 GLN H 0.000 . 3.850 3.670 3.561 3.762 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 12 TRP HB3 1 17 HIS H 0.000 . 4.290 4.097 3.924 4.179 . 0 0 "[ . 1 . 2 . 3]" 1
223 1 12 TRP HB3 1 25 MET ME 0.000 . 3.140 2.937 2.498 3.151 0.011 13 0 "[ . 1 . 2 . 3]" 1
224 1 12 TRP HD1 1 13 GLN H 0.000 . 5.500 4.957 4.885 5.030 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 12 TRP HE3 1 25 MET ME 0.000 . 3.820 3.044 2.721 3.230 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 12 TRP HE3 1 32 ALA MB 0.000 . 5.440 5.455 5.417 5.482 0.042 30 0 "[ . 1 . 2 . 3]" 1
227 1 12 TRP HH2 1 28 TYR QE 0.000 . 5.500 5.393 4.964 5.530 0.030 25 0 "[ . 1 . 2 . 3]" 1
228 1 12 TRP HZ3 1 25 MET ME 0.000 . 4.990 4.880 4.566 5.039 0.049 18 0 "[ . 1 . 2 . 3]" 1
229 1 12 TRP HZ3 1 28 TYR HB2 0.000 . 4.940 3.598 3.380 3.978 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 12 TRP HZ3 1 28 TYR HB3 0.000 . 4.200 3.151 2.838 3.333 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 12 TRP HZ3 1 28 TYR QE 0.000 . 5.500 5.196 4.825 5.381 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 13 GLN H 1 13 GLN HB2 0.000 . 3.750 3.574 3.541 3.601 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 13 GLN H 1 13 GLN HB3 0.000 . 2.900 2.297 2.230 2.346 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 13 GLN H 1 13 GLN HG2 0.000 . 3.540 3.568 3.521 3.627 0.087 24 0 "[ . 1 . 2 . 3]" 1
235 1 13 GLN H 1 13 GLN HG3 0.000 . 3.920 2.632 2.545 2.778 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 13 GLN H 1 13 GLN QE 0.000 . 5.340 4.622 4.511 4.770 . 0 0 "[ . 1 . 2 . 3]" 1
237 1 13 GLN H 1 14 GLN H 0.000 . 3.060 2.605 2.566 2.650 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 13 GLN H 1 14 GLN HA 0.000 . 5.200 5.257 5.226 5.298 0.098 23 0 "[ . 1 . 2 . 3]" 1
239 1 13 GLN H 1 14 GLN HB3 0.000 . 4.710 4.743 4.610 4.789 0.079 6 0 "[ . 1 . 2 . 3]" 1
240 1 13 GLN H 1 15 LEU H 0.000 . 4.390 3.990 3.899 4.100 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 13 GLN H 1 17 HIS HB2 0.000 . 4.900 3.851 3.772 3.939 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 13 GLN H 1 25 MET ME 0.000 . 3.560 2.566 2.327 2.821 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 13 GLN H 1 32 ALA MB 0.000 . 3.970 3.689 3.546 3.768 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 13 GLN HA 1 13 GLN HG3 0.000 . 3.780 3.613 3.602 3.633 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 13 GLN HA 1 16 GLY H 0.000 . 5.500 3.173 3.044 3.279 . 0 0 "[ . 1 . 2 . 3]" 1
246 1 13 GLN HA 1 17 HIS H 0.000 . 4.820 2.980 2.861 3.103 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 13 GLN HA 1 17 HIS HB2 0.000 . 4.240 3.049 2.927 3.258 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 13 GLN HA 1 18 CYS H 0.000 . 3.660 2.545 2.412 2.661 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 13 GLN HA 1 25 MET ME 0.000 . 3.220 2.694 2.499 2.995 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 13 GLN HA 1 32 ALA MB 0.000 . 4.200 4.154 4.066 4.227 0.027 5 0 "[ . 1 . 2 . 3]" 1
251 1 13 GLN HB2 1 13 GLN HE21 0.000 . 4.690 4.334 4.205 4.389 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 13 GLN HB2 1 13 GLN HE22 0.000 . 4.690 4.427 4.342 4.465 . 0 0 "[ . 1 . 2 . 3]" 1
253 1 13 GLN HB2 1 13 GLN QE 0.000 . 4.110 3.901 3.804 3.942 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 13 GLN HB2 1 14 GLN H 0.000 . 4.590 4.029 3.962 4.075 . 0 0 "[ . 1 . 2 . 3]" 1
255 1 13 GLN HB2 1 18 CYS H 0.000 . 5.500 4.154 3.985 4.345 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 13 GLN HB3 1 13 GLN HG3 0.000 . 2.720 2.623 2.608 2.634 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 13 GLN HB3 1 25 MET ME 0.000 . 3.290 2.465 2.302 2.665 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 13 GLN HB3 1 32 ALA MB 0.000 . 2.790 2.043 1.985 2.092 . 0 0 "[ . 1 . 2 . 3]" 1
259 1 13 GLN HB3 1 33 CYS H 0.000 . 5.500 5.465 5.327 5.547 0.047 25 0 "[ . 1 . 2 . 3]" 1
260 1 13 GLN HE22 1 13 GLN HG3 0.000 . 3.980 3.537 3.518 3.565 . 0 0 "[ . 1 . 2 . 3]" 1
261 1 13 GLN QE 1 13 GLN HG3 0.000 . 3.360 2.287 2.233 2.354 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 13 GLN HG3 1 14 GLN H 0.000 . 4.960 1.832 1.771 1.878 0.029 16 0 "[ . 1 . 2 . 3]" 1
263 1 13 GLN HG3 1 14 GLN HA 0.000 . 4.270 3.557 3.414 3.673 . 0 0 "[ . 1 . 2 . 3]" 1
264 1 13 GLN HG3 1 14 GLN HE21 0.000 . 4.290 3.937 3.820 4.097 . 0 0 "[ . 1 . 2 . 3]" 1
265 1 13 GLN HG3 1 15 LEU H 0.000 . 5.280 4.303 4.207 4.380 . 0 0 "[ . 1 . 2 . 3]" 1
266 1 13 GLN HG3 1 16 GLY H 0.000 . 5.500 4.984 4.902 5.059 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 13 GLN HG3 1 32 ALA MB 0.000 . 3.850 3.455 3.385 3.524 . 0 0 "[ . 1 . 2 . 3]" 1
268 1 13 GLN QE 1 14 GLN H 0.000 . 5.120 2.792 2.645 3.011 . 0 0 "[ . 1 . 2 . 3]" 1
269 1 13 GLN QE 1 14 GLN HA 0.000 . 4.220 2.106 1.816 2.317 . 0 0 "[ . 1 . 2 . 3]" 1
270 1 13 GLN QE 1 14 GLN HE21 0.000 . 5.340 3.541 3.273 3.764 . 0 0 "[ . 1 . 2 . 3]" 1
271 1 13 GLN QE 1 32 ALA MB 0.000 . 5.090 4.628 4.531 4.717 . 0 0 "[ . 1 . 2 . 3]" 1
272 1 14 GLN H 1 14 GLN HB2 0.000 . 3.710 3.588 3.535 3.605 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 14 GLN H 1 14 GLN HB3 0.000 . 2.970 2.334 2.218 2.385 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 14 GLN H 1 14 GLN QG 0.000 . 3.110 2.499 2.338 2.834 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 14 GLN H 1 15 LEU H 0.000 . 3.240 2.559 2.493 2.630 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 14 GLN H 1 15 LEU HB2 0.000 . 4.950 4.776 4.628 4.886 . 0 0 "[ . 1 . 2 . 3]" 1
277 1 14 GLN H 1 15 LEU QD 0.000 . 4.810 4.671 4.590 4.754 . 0 0 "[ . 1 . 2 . 3]" 1
278 1 14 GLN H 1 16 GLY H 0.000 . 4.360 3.816 3.742 3.893 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 14 GLN H 1 32 ALA MB 0.000 . 5.140 4.857 4.723 4.928 . 0 0 "[ . 1 . 2 . 3]" 1
280 1 14 GLN HA 1 14 GLN HE21 0.000 . 4.810 4.330 4.183 4.435 . 0 0 "[ . 1 . 2 . 3]" 1
281 1 14 GLN HB2 1 15 LEU H 0.000 . 4.240 4.119 4.032 4.209 . 0 0 "[ . 1 . 2 . 3]" 1
282 1 14 GLN HB3 1 14 GLN HE21 0.000 . 4.290 1.734 1.565 1.851 0.235 24 0 "[ . 1 . 2 . 3]" 1
283 1 14 GLN HB3 1 14 GLN HE22 0.000 . 3.660 3.289 3.190 3.343 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 14 GLN HB3 1 15 LEU H 0.000 . 4.040 3.823 3.675 3.893 . 0 0 "[ . 1 . 2 . 3]" 1
285 1 14 GLN HB3 1 16 GLY H 0.000 . 5.500 5.296 5.171 5.381 . 0 0 "[ . 1 . 2 . 3]" 1
286 1 14 GLN HE21 1 15 LEU QD 0.000 . 5.500 5.022 4.918 5.176 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 14 GLN QG 1 15 LEU H 0.000 . 5.340 2.128 2.000 2.232 . 0 0 "[ . 1 . 2 . 3]" 1
288 1 14 GLN QG 1 16 GLY H 0.000 . 5.340 4.110 4.011 4.184 . 0 0 "[ . 1 . 2 . 3]" 1
289 1 15 LEU H 1 15 LEU HB2 0.000 . 3.200 2.430 2.367 2.484 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 15 LEU H 1 15 LEU HG 0.000 . 3.490 2.422 2.324 2.589 . 0 0 "[ . 1 . 2 . 3]" 1
291 1 15 LEU H 1 15 LEU QD 0.000 . 3.510 3.193 3.100 3.306 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 15 LEU H 1 16 GLY H 0.000 . 3.600 2.389 2.298 2.483 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 15 LEU H 1 17 HIS H 0.000 . 5.500 3.488 3.406 3.582 . 0 0 "[ . 1 . 2 . 3]" 1
294 1 15 LEU H 1 17 HIS HB2 0.000 . 5.170 4.791 4.631 4.923 . 0 0 "[ . 1 . 2 . 3]" 1
295 1 15 LEU H 1 17 HIS HD2 0.000 . 4.000 3.994 3.905 4.040 0.040 11 0 "[ . 1 . 2 . 3]" 1
296 1 15 LEU HB2 1 15 LEU HG 0.000 . 2.700 2.474 2.444 2.528 . 0 0 "[ . 1 . 2 . 3]" 1
297 1 15 LEU HB2 1 16 GLY H 0.000 . 3.330 3.367 3.284 3.402 0.072 10 0 "[ . 1 . 2 . 3]" 1
298 1 15 LEU HB2 1 17 HIS H 0.000 . 4.130 3.137 3.040 3.231 . 0 0 "[ . 1 . 2 . 3]" 1
299 1 15 LEU HB2 1 17 HIS HD2 0.000 . 3.240 2.155 2.066 2.245 . 0 0 "[ . 1 . 2 . 3]" 1
300 1 15 LEU HB3 1 16 GLY H 0.000 . 5.500 4.186 4.092 4.224 . 0 0 "[ . 1 . 2 . 3]" 1
301 1 15 LEU HB3 1 17 HIS H 0.000 . 4.500 4.249 4.104 4.418 . 0 0 "[ . 1 . 2 . 3]" 1
302 1 15 LEU HB3 1 17 HIS HD2 0.000 . 3.220 2.879 2.699 3.045 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 15 LEU QD 1 16 GLY H 0.000 . 4.770 4.305 4.257 4.361 . 0 0 "[ . 1 . 2 . 3]" 1
304 1 15 LEU QD 1 17 HIS H 0.000 . 5.220 4.560 4.481 4.641 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 15 LEU QD 1 17 HIS HD2 0.000 . 3.660 3.456 3.322 3.603 . 0 0 "[ . 1 . 2 . 3]" 1
306 1 16 GLY H 1 17 HIS H 0.000 . 3.150 2.319 2.227 2.392 . 0 0 "[ . 1 . 2 . 3]" 1
307 1 16 GLY H 1 17 HIS HB2 0.000 . 4.860 4.387 4.288 4.497 . 0 0 "[ . 1 . 2 . 3]" 1
308 1 16 GLY H 1 17 HIS HD2 0.000 . 4.500 3.740 3.543 3.867 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 16 GLY H 1 18 CYS H 0.000 . 4.570 3.959 3.831 4.058 . 0 0 "[ . 1 . 2 . 3]" 1
310 1 16 GLY HA2 1 18 CYS H 0.000 . 4.700 3.362 3.231 3.475 . 0 0 "[ . 1 . 2 . 3]" 1
311 1 16 GLY HA2 1 20 TYR QE 0.000 . 5.500 4.089 3.931 4.363 . 0 0 "[ . 1 . 2 . 3]" 1
312 1 17 HIS H 1 17 HIS HB2 0.000 . 3.160 2.419 2.370 2.469 . 0 0 "[ . 1 . 2 . 3]" 1
313 1 17 HIS H 1 17 HIS HD2 0.000 . 3.540 2.214 2.106 2.358 . 0 0 "[ . 1 . 2 . 3]" 1
314 1 17 HIS H 1 18 CYS H 0.000 . 3.600 2.773 2.707 2.858 . 0 0 "[ . 1 . 2 . 3]" 1
315 1 17 HIS H 1 19 GLN H 0.000 . 4.770 4.231 4.157 4.296 . 0 0 "[ . 1 . 2 . 3]" 1
316 1 17 HIS H 1 20 TYR HB2 0.000 . 5.130 4.748 4.628 4.842 . 0 0 "[ . 1 . 2 . 3]" 1
317 1 17 HIS H 1 25 MET ME 0.000 . 5.160 4.166 3.863 4.613 . 0 0 "[ . 1 . 2 . 3]" 1
318 1 17 HIS HA 1 19 GLN H 0.000 . 4.510 4.441 4.390 4.492 . 0 0 "[ . 1 . 2 . 3]" 1
319 1 17 HIS HA 1 20 TYR H 0.000 . 3.690 3.306 3.203 3.381 . 0 0 "[ . 1 . 2 . 3]" 1
320 1 17 HIS HA 1 20 TYR HB2 0.000 . 3.360 2.630 2.536 2.806 . 0 0 "[ . 1 . 2 . 3]" 1
321 1 17 HIS HA 1 20 TYR HB3 0.000 . 4.260 4.279 4.229 4.314 0.054 7 0 "[ . 1 . 2 . 3]" 1
322 1 17 HIS HA 1 21 SER H 0.000 . 3.590 2.642 2.459 2.882 . 0 0 "[ . 1 . 2 . 3]" 1
323 1 17 HIS HA 1 21 SER HB3 0.000 . 4.320 3.689 3.355 4.108 . 0 0 "[ . 1 . 2 . 3]" 1
324 1 17 HIS HB2 1 18 CYS H 0.000 . 4.150 2.928 2.861 2.995 . 0 0 "[ . 1 . 2 . 3]" 1
325 1 17 HIS HB2 1 21 SER H 0.000 . 5.500 4.882 4.761 5.075 . 0 0 "[ . 1 . 2 . 3]" 1
326 1 17 HIS HB2 1 21 SER HB3 0.000 . 5.500 4.991 4.597 5.419 . 0 0 "[ . 1 . 2 . 3]" 1
327 1 17 HIS HB3 1 18 CYS H 0.000 . 4.100 3.730 3.655 3.867 . 0 0 "[ . 1 . 2 . 3]" 1
328 1 17 HIS HB3 1 21 SER HB3 0.000 . 3.760 3.314 2.921 3.771 0.011 21 0 "[ . 1 . 2 . 3]" 1
329 1 17 HIS HB3 1 25 MET HG3 0.000 . 3.670 2.716 2.457 3.355 . 0 0 "[ . 1 . 2 . 3]" 1
330 1 17 HIS HB3 1 25 MET ME 0.000 . 3.790 3.354 3.097 3.651 . 0 0 "[ . 1 . 2 . 3]" 1
331 1 17 HIS HD2 1 18 CYS H 0.000 . 5.340 4.766 4.657 4.860 . 0 0 "[ . 1 . 2 . 3]" 1
332 1 18 CYS CB 1 33 CYS SG 0.000 . 3.100 3.015 3.006 3.023 . 0 0 "[ . 1 . 2 . 3]" 1
333 1 18 CYS H 1 18 CYS QB 0.000 . 3.090 2.169 2.114 2.221 . 0 0 "[ . 1 . 2 . 3]" 1
334 1 18 CYS H 1 19 GLN H 0.000 . 3.200 2.421 2.378 2.456 . 0 0 "[ . 1 . 2 . 3]" 1
335 1 18 CYS H 1 19 GLN HA 0.000 . 5.070 5.136 5.105 5.167 0.097 4 0 "[ . 1 . 2 . 3]" 1
336 1 18 CYS H 1 19 GLN HB2 0.000 . 4.720 4.752 4.697 4.787 0.067 1 0 "[ . 1 . 2 . 3]" 1
337 1 18 CYS H 1 19 GLN HB3 0.000 . 5.500 4.708 4.629 4.777 . 0 0 "[ . 1 . 2 . 3]" 1
338 1 18 CYS H 1 20 TYR H 0.000 . 4.290 3.701 3.626 3.805 . 0 0 "[ . 1 . 2 . 3]" 1
339 1 18 CYS H 1 20 TYR HB2 0.000 . 5.100 5.137 5.091 5.198 0.098 4 0 "[ . 1 . 2 . 3]" 1
340 1 18 CYS H 1 20 TYR QD 0.000 . 5.500 4.942 4.799 5.221 . 0 0 "[ . 1 . 2 . 3]" 1
341 1 18 CYS H 1 25 MET HG3 0.000 . 4.640 3.249 3.018 4.305 . 0 0 "[ . 1 . 2 . 3]" 1
342 1 18 CYS H 1 25 MET ME 0.000 . 4.060 3.279 2.990 3.660 . 0 0 "[ . 1 . 2 . 3]" 1
343 1 18 CYS HA 1 25 MET HB3 0.000 . 4.080 3.596 3.257 3.821 . 0 0 "[ . 1 . 2 . 3]" 1
344 1 18 CYS HA 1 25 MET HG2 0.000 . 3.830 3.546 3.274 3.918 0.088 20 0 "[ . 1 . 2 . 3]" 1
345 1 18 CYS QB 1 19 GLN H 0.000 . 4.110 2.623 2.581 2.668 . 0 0 "[ . 1 . 2 . 3]" 1
346 1 18 CYS SG 1 33 CYS CB 0.000 . 3.100 3.025 3.010 3.042 . 0 0 "[ . 1 . 2 . 3]" 1
347 1 18 CYS SG 1 33 CYS SG 0.000 . 2.100 2.019 2.015 2.021 . 0 0 "[ . 1 . 2 . 3]" 1
348 1 19 GLN H 1 19 GLN HB2 0.000 . 3.120 2.495 2.455 2.530 . 0 0 "[ . 1 . 2 . 3]" 1
349 1 19 GLN H 1 19 GLN HB3 0.000 . 3.300 2.595 2.547 2.635 . 0 0 "[ . 1 . 2 . 3]" 1
350 1 19 GLN H 1 19 GLN QG 0.000 . 3.970 3.969 3.961 3.975 0.005 11 0 "[ . 1 . 2 . 3]" 1
351 1 19 GLN H 1 20 TYR H 0.000 . 3.020 2.479 2.402 2.538 . 0 0 "[ . 1 . 2 . 3]" 1
352 1 19 GLN H 1 21 SER H 0.000 . 4.210 4.136 3.876 4.240 0.030 4 0 "[ . 1 . 2 . 3]" 1
353 1 19 GLN HA 1 19 GLN QG 0.000 . 3.470 2.338 2.302 2.387 . 0 0 "[ . 1 . 2 . 3]" 1
354 1 19 GLN HB2 1 19 GLN HE22 0.000 . 4.950 4.304 3.457 4.707 . 0 0 "[ . 1 . 2 . 3]" 1
355 1 19 GLN HB2 1 19 GLN QE 0.000 . 4.340 3.422 1.904 4.101 . 0 0 "[ . 1 . 2 . 3]" 1
356 1 19 GLN HB2 1 20 TYR H 0.000 . 5.500 3.870 3.810 3.915 . 0 0 "[ . 1 . 2 . 3]" 1
357 1 19 GLN HB2 1 20 TYR QD 0.000 . 5.070 5.032 4.565 5.104 0.034 12 0 "[ . 1 . 2 . 3]" 1
358 1 19 GLN HB2 1 20 TYR QE 0.000 . 5.500 5.128 4.788 5.332 . 0 0 "[ . 1 . 2 . 3]" 1
359 1 19 GLN HB3 1 19 GLN QE 0.000 . 4.260 3.378 1.950 3.988 . 0 0 "[ . 1 . 2 . 3]" 1
360 1 19 GLN HB3 1 20 TYR QD 0.000 . 3.650 3.569 2.981 3.691 0.041 11 0 "[ . 1 . 2 . 3]" 1
361 1 19 GLN HB3 1 21 SER H 0.000 . 5.500 5.109 4.915 5.195 . 0 0 "[ . 1 . 2 . 3]" 1
362 1 19 GLN QE 1 20 TYR QE 0.000 . 3.990 3.918 3.608 4.025 0.035 23 0 "[ . 1 . 2 . 3]" 1
363 1 19 GLN QG 1 20 TYR QE 0.000 . 5.500 4.019 3.565 4.577 . 0 0 "[ . 1 . 2 . 3]" 1
364 1 20 TYR H 1 20 TYR HB2 0.000 . 3.260 2.469 2.402 2.549 . 0 0 "[ . 1 . 2 . 3]" 1
365 1 20 TYR H 1 20 TYR QD 0.000 . 4.180 3.019 2.800 3.255 . 0 0 "[ . 1 . 2 . 3]" 1
366 1 20 TYR H 1 21 SER H 0.000 . 3.270 2.379 2.237 2.524 . 0 0 "[ . 1 . 2 . 3]" 1
367 1 20 TYR H 1 21 SER HB2 0.000 . 5.500 4.982 4.613 5.258 . 0 0 "[ . 1 . 2 . 3]" 1
368 1 20 TYR H 1 21 SER HB3 0.000 . 5.500 5.300 5.083 5.530 0.030 22 0 "[ . 1 . 2 . 3]" 1
369 1 20 TYR H 1 22 PRO QD 0.000 . 5.350 3.657 3.583 3.786 . 0 0 "[ . 1 . 2 . 3]" 1
370 1 20 TYR HA 1 20 TYR QE 0.000 . 4.720 4.368 4.327 4.406 . 0 0 "[ . 1 . 2 . 3]" 1
371 1 20 TYR HA 1 22 PRO HD2 0.000 . 5.040 4.702 4.530 4.846 . 0 0 "[ . 1 . 2 . 3]" 1
372 1 20 TYR HA 1 22 PRO HD3 0.000 . 5.040 3.772 3.626 3.912 . 0 0 "[ . 1 . 2 . 3]" 1
373 1 20 TYR HA 1 22 PRO QD 0.000 . 4.260 3.626 3.500 3.756 . 0 0 "[ . 1 . 2 . 3]" 1
374 1 20 TYR HB2 1 21 SER H 0.000 . 3.700 2.494 2.359 2.786 . 0 0 "[ . 1 . 2 . 3]" 1
375 1 20 TYR HB3 1 21 SER H 0.000 . 4.270 3.557 3.469 3.822 . 0 0 "[ . 1 . 2 . 3]" 1
376 1 20 TYR QD 1 21 SER H 0.000 . 4.500 4.146 4.012 4.308 . 0 0 "[ . 1 . 2 . 3]" 1
377 1 20 TYR QD 1 21 SER HB2 0.000 . 5.500 5.396 5.256 5.497 . 0 0 "[ . 1 . 2 . 3]" 1
378 1 21 SER H 1 21 SER HB2 0.000 . 3.710 2.821 2.576 3.003 . 0 0 "[ . 1 . 2 . 3]" 1
379 1 21 SER H 1 21 SER HB3 0.000 . 3.550 2.978 2.748 3.203 . 0 0 "[ . 1 . 2 . 3]" 1
380 1 21 SER H 1 22 PRO HD2 0.000 . 4.140 4.000 3.892 4.078 . 0 0 "[ . 1 . 2 . 3]" 1
381 1 21 SER H 1 22 PRO HD3 0.000 . 4.140 3.029 2.902 3.089 . 0 0 "[ . 1 . 2 . 3]" 1
382 1 21 SER H 1 22 PRO QD 0.000 . 3.600 2.943 2.834 2.999 . 0 0 "[ . 1 . 2 . 3]" 1
383 1 21 SER H 1 22 PRO QG 0.000 . 4.900 4.864 4.726 4.919 0.019 30 0 "[ . 1 . 2 . 3]" 1
384 1 21 SER H 1 25 MET HG3 0.000 . 4.560 4.378 4.094 4.560 . 13 0 "[ . 1 . 2 . 3]" 1
385 1 21 SER HA 1 22 PRO HD2 0.000 . 3.470 2.226 2.196 2.283 . 0 0 "[ . 1 . 2 . 3]" 1
386 1 21 SER HA 1 22 PRO HD3 0.000 . 3.470 2.916 2.838 3.001 . 0 0 "[ . 1 . 2 . 3]" 1
387 1 21 SER HA 1 22 PRO QB 0.000 . 5.230 4.904 4.887 4.919 . 0 0 "[ . 1 . 2 . 3]" 1
388 1 21 SER HA 1 22 PRO QD 0.000 . 2.800 2.159 2.139 2.203 . 0 0 "[ . 1 . 2 . 3]" 1
389 1 21 SER HA 1 22 PRO QG 0.000 . 4.260 4.071 4.041 4.118 . 0 0 "[ . 1 . 2 . 3]" 1
390 1 21 SER HA 1 23 LYS H 0.000 . 4.300 3.179 3.054 3.262 . 0 0 "[ . 1 . 2 . 3]" 1
391 1 21 SER HB2 1 22 PRO QD 0.000 . 4.660 4.293 4.257 4.318 . 0 0 "[ . 1 . 2 . 3]" 1
392 1 21 SER HB2 1 24 TYR QE 0.000 . 5.200 4.935 4.591 5.205 0.005 3 0 "[ . 1 . 2 . 3]" 1
393 1 21 SER HB3 1 24 TYR QD 0.000 . 4.330 3.235 2.585 3.933 . 0 0 "[ . 1 . 2 . 3]" 1
394 1 21 SER HB3 1 25 MET HG3 0.000 . 5.010 4.201 3.610 4.452 . 0 0 "[ . 1 . 2 . 3]" 1
395 1 22 PRO HA 1 24 TYR H 0.000 . 5.500 3.966 3.830 4.070 . 0 0 "[ . 1 . 2 . 3]" 1
396 1 22 PRO HA 1 24 TYR QD 0.000 . 5.500 5.495 5.355 5.541 0.041 19 0 "[ . 1 . 2 . 3]" 1
397 1 22 PRO HA 1 25 MET H 0.000 . 3.860 3.021 2.897 3.138 . 0 0 "[ . 1 . 2 . 3]" 1
398 1 22 PRO HA 1 26 GLY H 0.000 . 5.500 3.293 3.101 3.465 . 0 0 "[ . 1 . 2 . 3]" 1
399 1 22 PRO HA 1 26 GLY HA2 0.000 . 5.500 5.459 5.252 5.528 0.028 4 0 "[ . 1 . 2 . 3]" 1
400 1 22 PRO HD2 1 23 LYS H 0.000 . 4.290 2.582 2.420 2.694 . 0 0 "[ . 1 . 2 . 3]" 1
401 1 22 PRO HD3 1 23 LYS H 0.000 . 4.290 3.810 3.701 3.874 . 0 0 "[ . 1 . 2 . 3]" 1
402 1 22 PRO QD 1 23 LYS H 0.000 . 3.700 2.543 2.390 2.647 . 0 0 "[ . 1 . 2 . 3]" 1
403 1 22 PRO QG 1 23 LYS H 0.000 . 3.290 2.850 2.642 3.028 . 0 0 "[ . 1 . 2 . 3]" 1
404 1 23 LYS H 1 23 LYS HG2 0.000 . 4.680 3.600 1.870 4.497 . 0 0 "[ . 1 . 2 . 3]" 1
405 1 23 LYS H 1 23 LYS HG3 0.000 . 4.680 2.976 2.045 4.440 . 0 0 "[ . 1 . 2 . 3]" 1
406 1 23 LYS H 1 23 LYS QB 0.000 . 3.020 2.400 2.261 2.576 . 0 0 "[ . 1 . 2 . 3]" 1
407 1 23 LYS H 1 23 LYS QD 0.000 . 4.620 3.966 3.029 4.441 . 0 0 "[ . 1 . 2 . 3]" 1
408 1 23 LYS H 1 23 LYS QG 0.000 . 4.030 2.706 1.861 3.976 . 0 0 "[ . 1 . 2 . 3]" 1
409 1 23 LYS HA 1 23 LYS QD 0.000 . 4.160 3.836 2.068 4.169 0.009 16 0 "[ . 1 . 2 . 3]" 1
410 1 23 LYS HA 1 23 LYS QE 0.000 . 4.980 4.706 3.786 4.997 0.017 7 0 "[ . 1 . 2 . 3]" 1
411 1 23 LYS HA 1 23 LYS QG 0.000 . 3.560 2.383 2.298 2.995 . 0 0 "[ . 1 . 2 . 3]" 1
412 1 23 LYS QB 1 23 LYS QE 0.000 . 4.320 3.551 2.195 3.699 . 0 0 "[ . 1 . 2 . 3]" 1
413 1 23 LYS QB 1 24 TYR H 0.000 . 3.280 2.731 2.664 2.846 . 0 0 "[ . 1 . 2 . 3]" 1
414 1 23 LYS QB 1 24 TYR QD 0.000 . 3.840 2.875 2.470 3.168 . 0 0 "[ . 1 . 2 . 3]" 1
415 1 23 LYS QB 1 24 TYR QE 0.000 . 4.530 2.849 2.542 3.120 . 0 0 "[ . 1 . 2 . 3]" 1
416 1 23 LYS QD 1 24 TYR QD 0.000 . 5.260 4.455 3.981 5.294 0.034 3 0 "[ . 1 . 2 . 3]" 1
417 1 23 LYS QG 1 24 TYR H 0.000 . 4.440 4.001 3.761 4.162 . 0 0 "[ . 1 . 2 . 3]" 1
418 1 24 TYR H 1 24 TYR HB3 0.000 . 3.850 3.728 3.707 3.752 . 0 0 "[ . 1 . 2 . 3]" 1
419 1 24 TYR H 1 24 TYR QD 0.000 . 5.500 2.212 1.937 2.415 . 0 0 "[ . 1 . 2 . 3]" 1
420 1 24 TYR H 1 25 MET H 0.000 . 3.070 2.128 2.084 2.177 . 0 0 "[ . 1 . 2 . 3]" 1
421 1 24 TYR HA 1 24 TYR QE 0.000 . 4.890 4.705 4.655 4.785 . 0 0 "[ . 1 . 2 . 3]" 1
422 1 24 TYR HA 1 27 HIS H 0.000 . 5.500 3.357 3.118 3.504 . 0 0 "[ . 1 . 2 . 3]" 1
423 1 24 TYR HA 1 27 HIS HB2 0.000 . 4.050 3.498 3.112 3.756 . 0 0 "[ . 1 . 2 . 3]" 1
424 1 24 TYR HB2 1 25 MET H 0.000 . 3.410 3.094 3.017 3.170 . 0 0 "[ . 1 . 2 . 3]" 1
425 1 24 TYR QD 1 25 MET H 0.000 . 4.140 3.879 3.670 4.026 . 0 0 "[ . 1 . 2 . 3]" 1
426 1 25 MET H 1 25 MET HB2 0.000 . 3.290 2.448 2.374 2.562 . 0 0 "[ . 1 . 2 . 3]" 1
427 1 25 MET H 1 25 MET HB3 0.000 . 3.640 3.631 3.613 3.661 0.021 21 0 "[ . 1 . 2 . 3]" 1
428 1 25 MET H 1 25 MET HG2 0.000 . 2.920 2.409 2.219 2.985 0.065 21 0 "[ . 1 . 2 . 3]" 1
429 1 25 MET H 1 25 MET HG3 0.000 . 3.790 3.611 2.468 3.788 . 0 0 "[ . 1 . 2 . 3]" 1
430 1 25 MET H 1 25 MET ME 0.000 . 5.070 4.718 4.507 4.842 . 0 0 "[ . 1 . 2 . 3]" 1
431 1 25 MET H 1 26 GLY H 0.000 . 3.460 2.489 2.389 2.558 . 0 0 "[ . 1 . 2 . 3]" 1
432 1 25 MET H 1 27 HIS H 0.000 . 4.440 3.768 3.670 3.888 . 0 0 "[ . 1 . 2 . 3]" 1
433 1 25 MET HA 1 25 MET ME 0.000 . 3.490 3.219 2.837 3.378 . 0 0 "[ . 1 . 2 . 3]" 1
434 1 25 MET HA 1 26 GLY HA2 0.000 . 5.010 4.813 4.799 4.825 . 0 0 "[ . 1 . 2 . 3]" 1
435 1 25 MET HA 1 27 HIS H 0.000 . 5.500 3.929 3.865 3.994 . 0 0 "[ . 1 . 2 . 3]" 1
436 1 25 MET HA 1 28 TYR H 0.000 . 3.630 3.169 3.040 3.288 . 0 0 "[ . 1 . 2 . 3]" 1
437 1 25 MET HA 1 29 CYS H 0.000 . 3.460 2.576 2.398 2.788 . 0 0 "[ . 1 . 2 . 3]" 1
438 1 25 MET HA 1 29 CYS HB2 0.000 . 4.230 3.559 3.405 3.701 . 0 0 "[ . 1 . 2 . 3]" 1
439 1 25 MET HB2 1 26 GLY H 0.000 . 5.500 2.546 2.432 2.647 . 0 0 "[ . 1 . 2 . 3]" 1
440 1 25 MET HB2 1 29 CYS HB2 0.000 . 4.850 4.405 4.143 4.531 . 0 0 "[ . 1 . 2 . 3]" 1
441 1 25 MET HB3 1 26 GLY H 0.000 . 5.500 3.569 3.491 3.718 . 0 0 "[ . 1 . 2 . 3]" 1
442 1 25 MET HB3 1 27 HIS H 0.000 . 5.190 5.207 5.137 5.250 0.060 16 0 "[ . 1 . 2 . 3]" 1
443 1 25 MET HB3 1 29 CYS H 0.000 . 4.810 3.669 3.475 3.746 . 0 0 "[ . 1 . 2 . 3]" 1
444 1 25 MET HB3 1 29 CYS HA 0.000 . 5.500 5.468 5.241 5.533 0.033 23 0 "[ . 1 . 2 . 3]" 1
445 1 25 MET HB3 1 29 CYS HB3 0.000 . 4.840 4.436 4.202 4.551 . 0 0 "[ . 1 . 2 . 3]" 1
446 1 25 MET ME 1 29 CYS H 0.000 . 4.600 3.913 3.697 4.110 . 0 0 "[ . 1 . 2 . 3]" 1
447 1 25 MET ME 1 29 CYS HA 0.000 . 4.760 4.620 4.541 4.751 . 0 0 "[ . 1 . 2 . 3]" 1
448 1 25 MET ME 1 29 CYS HB2 0.000 . 3.070 2.222 2.133 2.534 . 0 0 "[ . 1 . 2 . 3]" 1
449 1 25 MET ME 1 29 CYS HB3 0.000 . 3.260 3.071 2.965 3.200 . 0 0 "[ . 1 . 2 . 3]" 1
450 1 25 MET ME 1 32 ALA H 0.000 . 5.360 5.028 4.875 5.212 . 0 0 "[ . 1 . 2 . 3]" 1
451 1 25 MET ME 1 32 ALA MB 0.000 . 3.380 2.483 2.280 2.659 . 0 0 "[ . 1 . 2 . 3]" 1
452 1 25 MET ME 1 33 CYS H 0.000 . 4.800 4.604 4.484 4.761 . 0 0 "[ . 1 . 2 . 3]" 1
453 1 25 MET ME 1 33 CYS HB3 0.000 . 5.400 5.367 5.254 5.413 0.013 20 0 "[ . 1 . 2 . 3]" 1
454 1 26 GLY H 1 27 HIS H 0.000 . 3.340 2.617 2.580 2.649 . 0 0 "[ . 1 . 2 . 3]" 1
455 1 26 GLY H 1 27 HIS HA 0.000 . 5.260 5.287 5.261 5.306 0.046 28 0 "[ . 1 . 2 . 3]" 1
456 1 26 GLY H 1 27 HIS HB2 0.000 . 5.000 4.983 4.935 5.032 0.032 12 0 "[ . 1 . 2 . 3]" 1
457 1 26 GLY H 1 35 LEU MD1 0.000 . 4.280 4.107 4.050 4.171 . 0 0 "[ . 1 . 2 . 3]" 1
458 1 26 GLY HA2 1 28 TYR H 0.000 . 4.660 3.927 3.824 4.061 . 0 0 "[ . 1 . 2 . 3]" 1
459 1 26 GLY HA2 1 29 CYS H 0.000 . 4.890 4.125 4.000 4.252 . 0 0 "[ . 1 . 2 . 3]" 1
460 1 26 GLY HA2 1 30 LYS HA 0.000 . 3.780 3.289 3.061 3.488 . 0 0 "[ . 1 . 2 . 3]" 1
461 1 26 GLY HA2 1 30 LYS HB3 0.000 . 5.500 5.122 4.859 5.376 . 0 0 "[ . 1 . 2 . 3]" 1
462 1 26 GLY HA2 1 30 LYS HD2 0.000 . 4.680 3.307 3.097 3.558 . 0 0 "[ . 1 . 2 . 3]" 1
463 1 26 GLY HA2 1 33 CYS HB2 0.000 . 4.930 3.193 3.052 3.433 . 0 0 "[ . 1 . 2 . 3]" 1
464 1 26 GLY HA2 1 33 CYS HB3 0.000 . 5.110 3.443 3.276 3.775 . 0 0 "[ . 1 . 2 . 3]" 1
465 1 26 GLY HA2 1 35 LEU HB2 0.000 . 5.070 4.442 4.326 4.543 . 0 0 "[ . 1 . 2 . 3]" 1
466 1 26 GLY HA2 1 35 LEU HB3 0.000 . 5.220 4.990 4.917 5.059 . 0 0 "[ . 1 . 2 . 3]" 1
467 1 26 GLY HA2 1 35 LEU HG 0.000 . 5.110 2.982 2.812 3.249 . 0 0 "[ . 1 . 2 . 3]" 1
468 1 26 GLY HA2 1 35 LEU MD1 0.000 . 3.240 1.981 1.944 2.015 . 0 0 "[ . 1 . 2 . 3]" 1
469 1 26 GLY HA2 1 35 LEU MD2 0.000 . 4.570 3.698 3.510 3.916 . 0 0 "[ . 1 . 2 . 3]" 1
470 1 27 HIS H 1 27 HIS HB2 0.000 . 3.160 2.669 2.625 2.722 . 0 0 "[ . 1 . 2 . 3]" 1
471 1 27 HIS H 1 27 HIS HB3 0.000 . 3.100 2.569 2.538 2.612 . 0 0 "[ . 1 . 2 . 3]" 1
472 1 27 HIS H 1 28 TYR H 0.000 . 2.940 2.330 2.277 2.379 . 0 0 "[ . 1 . 2 . 3]" 1
473 1 27 HIS H 1 28 TYR HB2 0.000 . 4.270 4.290 4.234 4.324 0.054 1 0 "[ . 1 . 2 . 3]" 1
474 1 27 HIS H 1 28 TYR QD 0.000 . 3.940 3.907 3.821 3.975 0.035 15 0 "[ . 1 . 2 . 3]" 1
475 1 27 HIS H 1 29 CYS H 0.000 . 4.250 4.054 3.898 4.175 . 0 0 "[ . 1 . 2 . 3]" 1
476 1 27 HIS H 1 30 LYS QE 0.000 . 5.010 5.034 4.983 5.059 0.049 23 0 "[ . 1 . 2 . 3]" 1
477 1 27 HIS H 1 35 LEU MD1 0.000 . 4.770 4.305 4.195 4.516 . 0 0 "[ . 1 . 2 . 3]" 1
478 1 27 HIS HA 1 27 HIS HD2 0.000 . 4.360 4.164 3.979 4.328 . 0 0 "[ . 1 . 2 . 3]" 1
479 1 27 HIS HA 1 28 TYR QD 0.000 . 4.680 4.708 4.670 4.732 0.052 18 0 "[ . 1 . 2 . 3]" 1
480 1 27 HIS HA 1 30 LYS HD2 0.000 . 4.960 4.634 4.426 4.853 . 0 0 "[ . 1 . 2 . 3]" 1
481 1 27 HIS HA 1 30 LYS QE 0.000 . 3.960 3.526 3.313 3.843 . 0 0 "[ . 1 . 2 . 3]" 1
482 1 27 HIS HB2 1 28 TYR H 0.000 . 4.750 4.167 4.107 4.232 . 0 0 "[ . 1 . 2 . 3]" 1
483 1 27 HIS HB2 1 28 TYR QD 0.000 . 4.240 4.200 4.157 4.249 0.009 6 0 "[ . 1 . 2 . 3]" 1
484 1 27 HIS HB3 1 27 HIS HD2 0.000 . 3.720 2.852 2.793 2.930 . 0 0 "[ . 1 . 2 . 3]" 1
485 1 27 HIS HB3 1 28 TYR H 0.000 . 3.440 3.227 3.121 3.341 . 0 0 "[ . 1 . 2 . 3]" 1
486 1 27 HIS HB3 1 28 TYR QD 0.000 . 3.070 2.454 2.407 2.506 . 0 0 "[ . 1 . 2 . 3]" 1
487 1 27 HIS HB3 1 28 TYR QE 0.000 . 5.500 3.604 3.476 3.766 . 0 0 "[ . 1 . 2 . 3]" 1
488 1 27 HIS HB3 1 29 CYS H 0.000 . 5.500 5.293 5.218 5.405 . 0 0 "[ . 1 . 2 . 3]" 1
489 1 27 HIS HD2 1 28 TYR H 0.000 . 5.060 4.672 4.508 4.878 . 0 0 "[ . 1 . 2 . 3]" 1
490 1 27 HIS HD2 1 28 TYR HA 0.000 . 4.380 4.049 3.783 4.283 . 0 0 "[ . 1 . 2 . 3]" 1
491 1 27 HIS HD2 1 28 TYR QD 0.000 . 3.770 2.931 2.775 3.105 . 0 0 "[ . 1 . 2 . 3]" 1
492 1 28 TYR H 1 28 TYR HB2 0.000 . 3.220 2.472 2.420 2.548 . 0 0 "[ . 1 . 2 . 3]" 1
493 1 28 TYR H 1 28 TYR HB3 0.000 . 3.700 3.653 3.618 3.695 . 0 0 "[ . 1 . 2 . 3]" 1
494 1 28 TYR H 1 28 TYR QD 0.000 . 3.230 3.128 3.025 3.223 . 0 0 "[ . 1 . 2 . 3]" 1
495 1 28 TYR H 1 29 CYS H 0.000 . 3.210 2.149 2.068 2.247 . 0 0 "[ . 1 . 2 . 3]" 1
496 1 28 TYR H 1 30 LYS H 0.000 . 5.500 5.540 5.489 5.586 0.086 30 0 "[ . 1 . 2 . 3]" 1
497 1 28 TYR H 1 35 LEU MD1 0.000 . 5.290 4.701 4.545 4.913 . 0 0 "[ . 1 . 2 . 3]" 1
498 1 28 TYR HA 1 28 TYR QD 0.000 . 3.210 2.924 2.841 2.971 . 0 0 "[ . 1 . 2 . 3]" 1
499 1 28 TYR HA 1 28 TYR QE 0.000 . 5.500 4.423 4.388 4.454 . 0 0 "[ . 1 . 2 . 3]" 1
500 1 28 TYR HB2 1 29 CYS H 0.000 . 3.860 2.573 2.467 2.661 . 0 0 "[ . 1 . 2 . 3]" 1
501 1 28 TYR QD 1 29 CYS H 0.000 . 4.500 4.328 4.269 4.376 . 0 0 "[ . 1 . 2 . 3]" 1
502 1 29 CYS H 1 29 CYS HB2 0.000 . 3.670 2.756 2.707 2.840 . 0 0 "[ . 1 . 2 . 3]" 1
503 1 29 CYS H 1 29 CYS HB3 0.000 . 3.730 3.730 3.703 3.753 0.023 24 0 "[ . 1 . 2 . 3]" 1
504 1 29 CYS H 1 30 LYS HD2 0.000 . 5.440 4.109 3.992 4.258 . 0 0 "[ . 1 . 2 . 3]" 1
505 1 29 CYS H 1 32 ALA MB 0.000 . 5.500 4.742 4.652 4.828 . 0 0 "[ . 1 . 2 . 3]" 1
506 1 29 CYS HA 1 30 LYS H 0.000 . 3.190 2.194 2.176 2.212 . 0 0 "[ . 1 . 2 . 3]" 1
507 1 29 CYS HA 1 30 LYS HB2 0.000 . 5.160 5.047 4.977 5.081 . 0 0 "[ . 1 . 2 . 3]" 1
508 1 29 CYS HA 1 30 LYS HD2 0.000 . 4.200 4.056 3.875 4.225 0.025 21 0 "[ . 1 . 2 . 3]" 1
509 1 29 CYS HA 1 30 LYS HG2 0.000 . 4.800 3.550 3.458 3.621 . 0 0 "[ . 1 . 2 . 3]" 1
510 1 29 CYS HA 1 31 LYS H 0.000 . 4.310 4.153 4.039 4.205 . 0 0 "[ . 1 . 2 . 3]" 1
511 1 29 CYS HA 1 31 LYS HB2 0.000 . 5.440 5.308 5.188 5.421 . 0 0 "[ . 1 . 2 . 3]" 1
512 1 29 CYS HA 1 32 ALA H 0.000 . 4.260 4.108 4.008 4.158 . 0 0 "[ . 1 . 2 . 3]" 1
513 1 29 CYS HA 1 32 ALA MB 0.000 . 4.480 3.748 3.702 3.812 . 0 0 "[ . 1 . 2 . 3]" 1
514 1 29 CYS HA 1 33 CYS H 0.000 . 5.500 5.029 4.904 5.152 . 0 0 "[ . 1 . 2 . 3]" 1
515 1 29 CYS HB2 1 32 ALA H 0.000 . 4.140 4.085 3.810 4.156 0.016 10 0 "[ . 1 . 2 . 3]" 1
516 1 29 CYS HB2 1 32 ALA MB 0.000 . 2.950 2.382 2.231 2.477 . 0 0 "[ . 1 . 2 . 3]" 1
517 1 29 CYS HB3 1 32 ALA HA 0.000 . 5.500 4.566 4.495 4.628 . 0 0 "[ . 1 . 2 . 3]" 1
518 1 29 CYS HB3 1 33 CYS H 0.000 . 5.500 3.998 3.807 4.168 . 0 0 "[ . 1 . 2 . 3]" 1
519 1 30 LYS H 1 30 LYS HB2 0.000 . 2.860 2.856 2.780 2.889 0.029 27 0 "[ . 1 . 2 . 3]" 1
520 1 30 LYS H 1 30 LYS HB3 0.000 . 3.680 3.641 3.615 3.664 . 0 0 "[ . 1 . 2 . 3]" 1
521 1 30 LYS H 1 30 LYS HD2 0.000 . 3.070 2.876 2.730 3.025 . 0 0 "[ . 1 . 2 . 3]" 1
522 1 30 LYS H 1 30 LYS HD3 0.000 . 3.830 3.376 3.146 3.685 . 0 0 "[ . 1 . 2 . 3]" 1
523 1 30 LYS H 1 30 LYS HG2 0.000 . 3.250 1.806 1.720 1.890 0.080 15 0 "[ . 1 . 2 . 3]" 1
524 1 30 LYS H 1 31 LYS H 0.000 . 3.270 2.477 2.429 2.514 . 0 0 "[ . 1 . 2 . 3]" 1
525 1 30 LYS H 1 32 ALA H 0.000 . 4.190 3.763 3.670 3.832 . 0 0 "[ . 1 . 2 . 3]" 1
526 1 30 LYS H 1 33 CYS H 0.000 . 4.890 4.466 4.376 4.577 . 0 0 "[ . 1 . 2 . 3]" 1
527 1 30 LYS H 1 35 LEU MD1 0.000 . 4.580 4.451 4.313 4.574 . 0 0 "[ . 1 . 2 . 3]" 1
528 1 30 LYS HA 1 30 LYS HD2 0.000 . 2.950 2.154 2.087 2.216 . 0 0 "[ . 1 . 2 . 3]" 1
529 1 30 LYS HA 1 30 LYS HD3 0.000 . 4.150 3.802 3.722 3.861 . 0 0 "[ . 1 . 2 . 3]" 1
530 1 30 LYS HA 1 30 LYS QE 0.000 . 3.770 3.047 2.752 3.300 . 0 0 "[ . 1 . 2 . 3]" 1
531 1 30 LYS HA 1 33 CYS H 0.000 . 3.990 3.635 3.563 3.740 . 0 0 "[ . 1 . 2 . 3]" 1
532 1 30 LYS HA 1 33 CYS HB3 0.000 . 4.040 3.811 3.667 3.978 . 0 0 "[ . 1 . 2 . 3]" 1
533 1 30 LYS HA 1 35 LEU H 0.000 . 4.540 3.854 3.676 4.093 . 0 0 "[ . 1 . 2 . 3]" 1
534 1 30 LYS HA 1 35 LEU HA 0.000 . 5.500 5.100 4.966 5.327 . 0 0 "[ . 1 . 2 . 3]" 1
535 1 30 LYS HA 1 35 LEU HG 0.000 . 4.220 2.905 2.720 3.131 . 0 0 "[ . 1 . 2 . 3]" 1
536 1 30 LYS HA 1 35 LEU MD1 0.000 . 3.080 2.119 1.984 2.175 . 0 0 "[ . 1 . 2 . 3]" 1
537 1 30 LYS HA 1 35 LEU MD2 0.000 . 4.360 4.260 4.139 4.406 0.046 23 0 "[ . 1 . 2 . 3]" 1
538 1 30 LYS HB2 1 30 LYS HG3 0.000 . 2.790 2.483 2.460 2.501 . 0 0 "[ . 1 . 2 . 3]" 1
539 1 30 LYS HB3 1 30 LYS QE 0.000 . 3.750 2.234 2.100 2.452 . 0 0 "[ . 1 . 2 . 3]" 1
540 1 30 LYS HG2 1 31 LYS H 0.000 . 4.080 3.379 3.259 3.565 . 0 0 "[ . 1 . 2 . 3]" 1
541 1 30 LYS QE 1 35 LEU HB2 0.000 . 3.710 3.383 3.117 3.683 . 0 0 "[ . 1 . 2 . 3]" 1
542 1 30 LYS QE 1 35 LEU HB3 0.000 . 3.620 3.054 2.774 3.321 . 0 0 "[ . 1 . 2 . 3]" 1
543 1 31 LYS H 1 31 LYS HB2 0.000 . 2.970 2.338 2.066 2.407 . 0 0 "[ . 1 . 2 . 3]" 1
544 1 31 LYS H 1 31 LYS HD2 0.000 . 3.830 3.894 3.287 3.952 0.122 6 0 "[ . 1 . 2 . 3]" 1
545 1 31 LYS H 1 31 LYS HD3 0.000 . 3.830 3.453 3.116 3.859 0.029 20 0 "[ . 1 . 2 . 3]" 1
546 1 31 LYS H 1 31 LYS QD 0.000 . 3.280 3.220 3.004 3.324 0.044 25 0 "[ . 1 . 2 . 3]" 1
547 1 31 LYS H 1 31 LYS QG 0.000 . 4.600 2.423 2.151 3.806 . 0 0 "[ . 1 . 2 . 3]" 1
548 1 31 LYS H 1 32 ALA H 0.000 . 2.960 2.696 2.657 2.729 . 0 0 "[ . 1 . 2 . 3]" 1
549 1 31 LYS H 1 32 ALA HA 0.000 . 5.320 5.337 5.317 5.356 0.036 15 0 "[ . 1 . 2 . 3]" 1
550 1 31 LYS H 1 32 ALA MB 0.000 . 4.330 4.278 4.225 4.317 . 0 0 "[ . 1 . 2 . 3]" 1
551 1 31 LYS H 1 33 CYS H 0.000 . 4.160 3.865 3.813 3.949 . 0 0 "[ . 1 . 2 . 3]" 1
552 1 31 LYS HA 1 31 LYS QD 0.000 . 4.070 3.999 2.906 4.097 0.027 6 0 "[ . 1 . 2 . 3]" 1
553 1 31 LYS HA 1 31 LYS QE 0.000 . 4.900 4.560 3.913 4.866 . 0 0 "[ . 1 . 2 . 3]" 1
554 1 31 LYS HA 1 31 LYS QG 0.000 . 3.000 2.321 2.018 2.392 . 0 0 "[ . 1 . 2 . 3]" 1
555 1 31 LYS HA 1 33 CYS H 0.000 . 4.010 3.807 3.729 3.883 . 0 0 "[ . 1 . 2 . 3]" 1
556 1 31 LYS HA 1 36 CYS H 0.000 . 5.230 2.879 2.784 3.018 . 0 0 "[ . 1 . 2 . 3]" 1
557 1 31 LYS HA 1 36 CYS QB 0.000 . 4.550 2.404 2.003 3.239 . 0 0 "[ . 1 . 2 . 3]" 1
558 1 31 LYS HB2 1 31 LYS QD 0.000 . 2.900 2.092 2.058 2.152 . 0 0 "[ . 1 . 2 . 3]" 1
559 1 31 LYS HB2 1 31 LYS QE 0.000 . 3.970 3.509 2.974 4.000 0.030 20 0 "[ . 1 . 2 . 3]" 1
560 1 31 LYS HB2 1 32 ALA H 0.000 . 3.060 2.422 2.298 3.074 0.014 20 0 "[ . 1 . 2 . 3]" 1
561 1 31 LYS HB2 1 33 CYS H 0.000 . 4.980 4.642 4.518 5.009 0.029 20 0 "[ . 1 . 2 . 3]" 1
562 1 31 LYS HB2 1 36 CYS QB 0.000 . 5.130 4.207 3.734 4.743 . 0 0 "[ . 1 . 2 . 3]" 1
563 1 31 LYS HB3 1 32 ALA H 0.000 . 3.220 3.293 2.773 3.349 0.129 4 0 "[ . 1 . 2 . 3]" 1
564 1 31 LYS HB3 1 33 CYS H 0.000 . 5.080 4.978 4.704 5.042 . 0 0 "[ . 1 . 2 . 3]" 1
565 1 31 LYS QD 1 32 ALA H 0.000 . 4.850 4.246 4.075 4.721 . 0 0 "[ . 1 . 2 . 3]" 1
566 1 31 LYS QE 1 31 LYS QG 0.000 . 3.370 2.279 2.096 2.572 . 0 0 "[ . 1 . 2 . 3]" 1
567 1 31 LYS QG 1 36 CYS H 0.000 . 4.420 4.379 3.787 4.498 0.078 23 0 "[ . 1 . 2 . 3]" 1
568 1 32 ALA H 1 32 ALA MB 0.000 . 2.760 2.080 2.046 2.121 . 0 0 "[ . 1 . 2 . 3]" 1
569 1 32 ALA H 1 33 CYS H 0.000 . 3.400 2.697 2.647 2.754 . 0 0 "[ . 1 . 2 . 3]" 1
570 1 32 ALA HA 1 33 CYS H 0.000 . 3.540 3.463 3.440 3.491 . 0 0 "[ . 1 . 2 . 3]" 1
571 1 32 ALA MB 1 33 CYS H 0.000 . 3.130 2.954 2.884 3.033 . 0 0 "[ . 1 . 2 . 3]" 1
572 1 32 ALA MB 1 33 CYS HA 0.000 . 4.400 3.980 3.957 4.002 . 0 0 "[ . 1 . 2 . 3]" 1
573 1 32 ALA MB 1 33 CYS HB2 0.000 . 4.510 3.807 3.732 3.906 . 0 0 "[ . 1 . 2 . 3]" 1
574 1 33 CYS H 1 33 CYS HB2 0.000 . 3.280 2.343 2.294 2.391 . 0 0 "[ . 1 . 2 . 3]" 1
575 1 33 CYS H 1 33 CYS HB3 0.000 . 3.180 3.262 3.221 3.317 0.137 19 0 "[ . 1 . 2 . 3]" 1
576 1 33 CYS H 1 35 LEU H 0.000 . 4.290 3.629 3.509 3.790 . 0 0 "[ . 1 . 2 . 3]" 1
577 1 33 CYS H 1 35 LEU HB2 0.000 . 4.740 4.352 4.174 4.510 . 0 0 "[ . 1 . 2 . 3]" 1
578 1 33 CYS H 1 35 LEU HG 0.000 . 4.380 4.274 4.194 4.340 . 0 0 "[ . 1 . 2 . 3]" 1
579 1 33 CYS H 1 35 LEU MD1 0.000 . 4.830 4.871 4.825 4.911 0.081 18 0 "[ . 1 . 2 . 3]" 1
580 1 33 CYS H 1 35 LEU MD2 0.000 . 5.500 5.481 5.397 5.558 0.058 7 0 "[ . 1 . 2 . 3]" 1
581 1 33 CYS HB2 1 34 GLY H 0.000 . 4.350 3.752 3.682 3.880 . 0 0 "[ . 1 . 2 . 3]" 1
582 1 33 CYS HB2 1 35 LEU H 0.000 . 4.350 3.647 3.427 3.817 . 0 0 "[ . 1 . 2 . 3]" 1
583 1 33 CYS HB2 1 35 LEU HG 0.000 . 3.680 3.079 2.967 3.180 . 0 0 "[ . 1 . 2 . 3]" 1
584 1 33 CYS HB2 1 35 LEU MD1 0.000 . 4.010 3.731 3.548 3.835 . 0 0 "[ . 1 . 2 . 3]" 1
585 1 33 CYS HB2 1 35 LEU MD2 0.000 . 4.460 4.479 4.438 4.508 0.048 29 0 "[ . 1 . 2 . 3]" 1
586 1 33 CYS HB3 1 34 GLY H 0.000 . 4.090 2.325 2.207 2.538 . 0 0 "[ . 1 . 2 . 3]" 1
587 1 33 CYS HB3 1 34 GLY HA2 0.000 . 4.820 4.485 4.412 4.590 . 0 0 "[ . 1 . 2 . 3]" 1
588 1 33 CYS HB3 1 35 LEU H 0.000 . 4.130 2.532 2.206 2.809 . 0 0 "[ . 1 . 2 . 3]" 1
589 1 33 CYS HB3 1 35 LEU HB2 0.000 . 4.740 3.878 3.640 4.044 . 0 0 "[ . 1 . 2 . 3]" 1
590 1 33 CYS HB3 1 35 LEU HG 0.000 . 3.630 2.069 1.928 2.154 . 0 0 "[ . 1 . 2 . 3]" 1
591 1 33 CYS HB3 1 35 LEU MD1 0.000 . 3.510 3.498 3.374 3.552 0.042 25 0 "[ . 1 . 2 . 3]" 1
592 1 33 CYS HB3 1 35 LEU MD2 0.000 . 4.110 3.246 3.182 3.278 . 0 0 "[ . 1 . 2 . 3]" 1
593 1 34 GLY H 1 35 LEU H 0.000 . 3.290 2.960 2.685 3.120 . 0 0 "[ . 1 . 2 . 3]" 1
594 1 34 GLY H 1 35 LEU HA 0.000 . 5.090 5.085 4.977 5.158 0.068 12 0 "[ . 1 . 2 . 3]" 1
595 1 34 GLY H 1 35 LEU HB2 0.000 . 5.340 5.314 5.187 5.376 0.036 6 0 "[ . 1 . 2 . 3]" 1
596 1 34 GLY H 1 35 LEU HG 0.000 . 4.210 3.725 3.567 3.842 . 0 0 "[ . 1 . 2 . 3]" 1
597 1 34 GLY H 1 35 LEU MD1 0.000 . 5.110 5.082 4.903 5.204 0.094 4 0 "[ . 1 . 2 . 3]" 1
598 1 34 GLY H 1 35 LEU MD2 0.000 . 4.960 3.608 3.460 3.788 . 0 0 "[ . 1 . 2 . 3]" 1
599 1 34 GLY HA2 1 35 LEU H 0.000 . 3.110 3.097 2.970 3.245 0.135 20 0 "[ . 1 . 2 . 3]" 1
600 1 35 LEU H 1 35 LEU HB2 0.000 . 3.070 2.617 2.572 2.640 . 0 0 "[ . 1 . 2 . 3]" 1
601 1 35 LEU H 1 35 LEU HB3 0.000 . 3.800 3.684 3.638 3.726 . 0 0 "[ . 1 . 2 . 3]" 1
602 1 35 LEU H 1 35 LEU HG 0.000 . 3.090 2.299 2.104 2.423 . 0 0 "[ . 1 . 2 . 3]" 1
603 1 35 LEU H 1 35 LEU MD1 0.000 . 4.130 3.855 3.736 3.933 . 0 0 "[ . 1 . 2 . 3]" 1
604 1 35 LEU H 1 35 LEU MD2 0.000 . 3.670 2.816 2.606 2.952 . 0 0 "[ . 1 . 2 . 3]" 1
605 1 35 LEU H 1 36 CYS H 0.000 . 2.850 2.313 2.074 2.790 . 0 0 "[ . 1 . 2 . 3]" 1
606 1 35 LEU HA 1 35 LEU HG 0.000 . 3.690 3.356 3.332 3.375 . 0 0 "[ . 1 . 2 . 3]" 1
607 1 35 LEU HA 1 35 LEU MD1 0.000 . 3.850 3.685 3.641 3.703 . 0 0 "[ . 1 . 2 . 3]" 1
608 1 35 LEU HA 1 35 LEU MD2 0.000 . 2.630 2.000 1.941 2.019 . 0 0 "[ . 1 . 2 . 3]" 1
609 1 35 LEU HB2 1 35 LEU MD1 0.000 . 2.960 2.542 2.514 2.577 . 0 0 "[ . 1 . 2 . 3]" 1
610 1 35 LEU HB2 1 35 LEU MD2 0.000 . 3.430 3.184 3.177 3.190 . 0 0 "[ . 1 . 2 . 3]" 1
611 1 35 LEU HB2 1 36 CYS H 0.000 . 4.770 2.785 1.912 2.965 . 0 0 "[ . 1 . 2 . 3]" 1
612 1 35 LEU HB3 1 35 LEU MD1 0.000 . 2.980 2.193 2.152 2.247 . 0 0 "[ . 1 . 2 . 3]" 1
613 1 35 LEU HB3 1 35 LEU MD2 0.000 . 3.000 2.475 2.446 2.499 . 0 0 "[ . 1 . 2 . 3]" 1
614 1 35 LEU HB3 1 36 CYS H 0.000 . 4.000 3.919 3.082 4.063 0.063 12 0 "[ . 1 . 2 . 3]" 1
615 1 35 LEU HG 1 36 CYS H 0.000 . 4.130 4.092 3.893 4.155 0.025 19 0 "[ . 1 . 2 . 3]" 1
616 1 35 LEU MD1 1 36 CYS H 0.000 . 5.500 4.785 4.127 4.917 . 0 0 "[ . 1 . 2 . 3]" 1
617 1 35 LEU MD2 1 36 CYS H 0.000 . 4.580 4.290 4.253 4.353 . 0 0 "[ . 1 . 2 . 3]" 1
618 1 36 CYS H 1 36 CYS HB2 0.000 . 3.570 2.814 2.419 2.973 . 0 0 "[ . 1 . 2 . 3]" 1
619 1 36 CYS H 1 36 CYS HB3 0.000 . 3.570 3.604 3.573 3.647 0.077 11 0 "[ . 1 . 2 . 3]" 1
620 1 36 CYS H 1 36 CYS QB 0.000 . 3.060 2.717 2.383 2.835 . 0 0 "[ . 1 . 2 . 3]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 153
_Distance_constraint_stats_list.Viol_total 456.328
_Distance_constraint_stats_list.Viol_max 0.303
_Distance_constraint_stats_list.Viol_rms 0.0645
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0282
_Distance_constraint_stats_list.Viol_average_violations_only 0.0994
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 HIS 0.176 0.045 16 0 "[ . 1 . 2 . 3]"
1 9 CYS 0.751 0.105 13 0 "[ . 1 . 2 . 3]"
1 10 GLU 0.003 0.003 15 0 "[ . 1 . 2 . 3]"
1 12 TRP 0.772 0.129 10 0 "[ . 1 . 2 . 3]"
1 13 GLN 1.441 0.105 13 0 "[ . 1 . 2 . 3]"
1 14 GLN 0.003 0.003 15 0 "[ . 1 . 2 . 3]"
1 16 GLY 5.874 0.299 16 0 "[ . 1 . 2 . 3]"
1 17 HIS 7.138 0.303 23 0 "[ . 1 . 2 . 3]"
1 20 TYR 5.184 0.299 16 0 "[ . 1 . 2 . 3]"
1 21 SER 6.542 0.303 23 0 "[ . 1 . 2 . 3]"
1 22 PRO 0.233 0.043 23 0 "[ . 1 . 2 . 3]"
1 25 MET 1.037 0.080 24 0 "[ . 1 . 2 . 3]"
1 26 GLY 0.233 0.043 23 0 "[ . 1 . 2 . 3]"
1 28 TYR 1.037 0.080 24 0 "[ . 1 . 2 . 3]"
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 8 HIS O 1 12 TRP H 0.000 . 2.000 1.950 1.793 2.045 0.045 16 0 "[ . 1 . 2 . 3]" 2
2 1 8 HIS O 1 12 TRP N 0.000 . 3.000 2.814 2.723 2.912 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 9 CYS O 1 13 GLN H 0.000 . 2.000 1.833 1.695 2.012 0.105 13 0 "[ . 1 . 2 . 3]" 2
4 1 9 CYS O 1 13 GLN N 0.000 . 3.000 2.801 2.671 2.967 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 10 GLU O 1 14 GLN H 0.000 . 2.000 1.927 1.797 1.997 0.003 15 0 "[ . 1 . 2 . 3]" 2
6 1 10 GLU O 1 14 GLN N 0.000 . 3.000 2.845 2.709 2.929 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 13 GLN O 1 16 GLY H 0.000 . 2.000 2.019 1.969 2.059 0.059 22 0 "[ . 1 . 2 . 3]" 2
8 1 13 GLN O 1 16 GLY N 0.000 . 3.000 2.868 2.821 2.918 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 12 TRP O 1 17 HIS H 0.000 . 2.000 1.827 1.671 1.927 0.129 10 0 "[ . 1 . 2 . 3]" 2
10 1 12 TRP O 1 17 HIS N 0.000 . 3.000 2.744 2.593 2.856 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 16 GLY O 1 20 TYR H 0.000 . 2.000 1.627 1.501 1.742 0.299 16 0 "[ . 1 . 2 . 3]" 2
12 1 16 GLY O 1 20 TYR N 0.000 . 3.000 2.547 2.433 2.653 . 0 0 "[ . 1 . 2 . 3]" 2
13 1 17 HIS O 1 21 SER H 0.000 . 2.000 1.582 1.497 1.694 0.303 23 0 "[ . 1 . 2 . 3]" 2
14 1 17 HIS O 1 21 SER N 0.000 . 3.000 2.334 2.254 2.511 . 0 0 "[ . 1 . 2 . 3]" 2
15 1 22 PRO O 1 26 GLY H 0.000 . 2.000 1.985 1.870 2.043 0.043 23 0 "[ . 1 . 2 . 3]" 2
16 1 22 PRO O 1 26 GLY N 0.000 . 3.000 2.938 2.831 2.975 . 0 0 "[ . 1 . 2 . 3]" 2
17 1 25 MET O 1 28 TYR H 0.000 . 2.000 2.033 1.981 2.080 0.080 24 0 "[ . 1 . 2 . 3]" 2
18 1 25 MET O 1 28 TYR N 0.000 . 3.000 2.862 2.796 2.898 . 0 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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