NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401550 |
1vtx   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vtx
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 513
_Distance_constraint_stats_list.Viol_count 946
_Distance_constraint_stats_list.Viol_total 661.102
_Distance_constraint_stats_list.Viol_max 0.126
_Distance_constraint_stats_list.Viol_rms 0.0131
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0349
_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 CYS 1.713 0.126 13 0 "[ . 1 . 2]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.732 0.064 2 0 "[ . 1 . 2]"
1 4 LYS 0.540 0.048 3 0 "[ . 1 . 2]"
1 5 ARG 0.438 0.054 11 0 "[ . 1 . 2]"
1 6 ASN 2.541 0.099 14 0 "[ . 1 . 2]"
1 7 TRP 2.420 0.112 18 0 "[ . 1 . 2]"
1 8 CYS 0.758 0.072 19 0 "[ . 1 . 2]"
1 14 CYS 2.097 0.126 13 0 "[ . 1 . 2]"
1 15 CYS 0.938 0.064 2 0 "[ . 1 . 2]"
1 16 CYS 0.131 0.031 19 0 "[ . 1 . 2]"
1 17 PRO 0.166 0.040 9 0 "[ . 1 . 2]"
1 18 MET 2.522 0.081 18 0 "[ . 1 . 2]"
1 19 LYS 0.415 0.027 9 0 "[ . 1 . 2]"
1 20 CYS 0.519 0.083 17 0 "[ . 1 . 2]"
1 21 VAL 0.985 0.065 4 0 "[ . 1 . 2]"
1 22 TYR 0.955 0.073 8 0 "[ . 1 . 2]"
1 23 ALA 0.688 0.073 8 0 "[ . 1 . 2]"
1 24 TRP 0.830 0.058 6 0 "[ . 1 . 2]"
1 25 TYR 3.833 0.098 5 0 "[ . 1 . 2]"
1 26 ASN 1.823 0.101 15 0 "[ . 1 . 2]"
1 27 GLU 0.972 0.101 15 0 "[ . 1 . 2]"
1 28 GLN 1.750 0.079 1 0 "[ . 1 . 2]"
1 29 GLY 1.440 0.072 15 0 "[ . 1 . 2]"
1 30 SER 2.339 0.125 1 0 "[ . 1 . 2]"
1 31 CYS 4.899 0.125 1 0 "[ . 1 . 2]"
1 32 GLN 0.473 0.027 9 0 "[ . 1 . 2]"
1 33 SER 1.264 0.078 18 0 "[ . 1 . 2]"
1 34 THR 2.411 0.123 15 0 "[ . 1 . 2]"
1 35 ILE 1.265 0.065 10 0 "[ . 1 . 2]"
1 36 SER 1.141 0.066 13 0 "[ . 1 . 2]"
1 37 ALA 1.023 0.037 10 0 "[ . 1 . 2]"
1 38 LEU 2.146 0.060 17 0 "[ . 1 . 2]"
1 39 TRP 1.346 0.032 7 0 "[ . 1 . 2]"
1 40 LYS 0.567 0.030 3 0 "[ . 1 . 2]"
1 41 LYS 0.338 0.030 3 0 "[ . 1 . 2]"
1 42 CYS 0.018 0.008 7 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 CYS HA 1 2 ALA H 0.000 . 2.800 2.455 2.406 2.561 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HA 1 2 ALA MB 0.000 . 6.500 3.797 3.697 3.877 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HB2 1 2 ALA H 0.000 . 5.000 3.867 3.833 3.878 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS HB3 1 2 ALA H 0.000 . 3.500 3.190 3.016 3.271 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS HB3 1 14 CYS HA 0.000 . 5.000 5.086 5.046 5.126 0.126 13 0 "[ . 1 . 2]" 1
6 1 1 CYS HB3 1 15 CYS HA 0.000 . 5.000 4.881 4.799 4.976 . 0 0 "[ . 1 . 2]" 1
7 1 1 CYS HB3 1 18 MET ME 0.000 . 6.500 5.294 5.026 5.395 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA H 1 3 LYS H 0.000 . 5.000 4.388 4.261 4.447 . 0 0 "[ . 1 . 2]" 1
9 1 2 ALA H 1 14 CYS HA 0.000 . 3.500 2.416 1.952 2.943 . 0 0 "[ . 1 . 2]" 1
10 1 2 ALA H 1 14 CYS QB 0.000 . 6.000 3.953 3.660 4.467 . 0 0 "[ . 1 . 2]" 1
11 1 2 ALA H 1 15 CYS H 0.000 . 5.000 3.151 2.966 3.329 . 0 0 "[ . 1 . 2]" 1
12 1 2 ALA H 1 18 MET ME 0.000 . 6.500 3.748 3.158 4.222 . 0 0 "[ . 1 . 2]" 1
13 1 2 ALA HA 1 3 LYS H 0.000 . 2.800 2.521 2.348 2.797 . 0 0 "[ . 1 . 2]" 1
14 1 2 ALA MB 1 6 ASN HB2 0.000 . 5.000 2.510 2.166 2.746 . 0 0 "[ . 1 . 2]" 1
15 1 2 ALA MB 1 6 ASN HB3 0.000 . 5.000 2.590 2.235 2.935 . 0 0 "[ . 1 . 2]" 1
16 1 2 ALA MB 1 6 ASN HD21 0.000 . 6.500 4.033 3.455 4.431 . 0 0 "[ . 1 . 2]" 1
17 1 2 ALA MB 1 6 ASN HD22 0.000 . 6.500 4.362 3.515 4.975 . 0 0 "[ . 1 . 2]" 1
18 1 2 ALA MB 1 14 CYS HA 0.000 . 5.000 3.130 2.007 3.974 . 0 0 "[ . 1 . 2]" 1
19 1 2 ALA MB 1 14 CYS QB 0.000 . 7.500 3.786 2.989 4.551 . 0 0 "[ . 1 . 2]" 1
20 1 2 ALA MB 1 15 CYS H 0.000 . 6.500 4.171 3.680 4.619 . 0 0 "[ . 1 . 2]" 1
21 1 2 ALA MB 1 18 MET ME 0.000 . 8.000 3.667 3.123 3.928 . 0 0 "[ . 1 . 2]" 1
22 1 2 ALA MB 1 31 CYS HB2 0.000 . 6.500 3.562 3.100 4.185 . 0 0 "[ . 1 . 2]" 1
23 1 2 ALA MB 1 31 CYS HB3 0.000 . 6.500 4.100 3.637 4.885 . 0 0 "[ . 1 . 2]" 1
24 1 3 LYS H 1 3 LYS HB2 0.000 . 3.500 2.360 2.343 2.480 . 0 0 "[ . 1 . 2]" 1
25 1 3 LYS H 1 3 LYS QD 0.000 . 6.000 2.935 2.176 4.733 . 0 0 "[ . 1 . 2]" 1
26 1 3 LYS H 1 3 LYS QG 0.000 . 4.500 3.470 3.021 3.805 . 0 0 "[ . 1 . 2]" 1
27 1 3 LYS H 1 4 LYS H 0.000 . 5.000 4.447 4.385 4.503 . 0 0 "[ . 1 . 2]" 1
28 1 3 LYS H 1 6 ASN HB2 0.000 . 3.500 3.167 2.581 3.515 0.015 10 0 "[ . 1 . 2]" 1
29 1 3 LYS H 1 6 ASN HB3 0.000 . 5.000 3.741 3.412 4.164 . 0 0 "[ . 1 . 2]" 1
30 1 3 LYS H 1 18 MET ME 0.000 . 6.000 3.761 3.439 4.005 . 0 0 "[ . 1 . 2]" 1
31 1 3 LYS HA 1 15 CYS HB3 0.000 . 5.000 5.036 5.011 5.064 0.064 2 0 "[ . 1 . 2]" 1
32 1 3 LYS HA 1 18 MET ME 0.000 . 4.300 1.790 1.711 2.293 . 0 0 "[ . 1 . 2]" 1
33 1 3 LYS HB2 1 3 LYS QE 0.000 . 4.500 3.229 2.386 4.065 . 0 0 "[ . 1 . 2]" 1
34 1 3 LYS HB2 1 6 ASN HD21 0.000 . 5.000 3.153 1.890 3.454 . 0 0 "[ . 1 . 2]" 1
35 1 3 LYS HB2 1 6 ASN HD22 0.000 . 5.000 2.235 2.002 2.587 . 0 0 "[ . 1 . 2]" 1
36 1 3 LYS HB3 1 4 LYS H 0.000 . 2.800 2.044 1.855 2.262 . 0 0 "[ . 1 . 2]" 1
37 1 3 LYS HB3 1 6 ASN HD21 0.000 . 5.000 3.581 2.759 3.974 . 0 0 "[ . 1 . 2]" 1
38 1 3 LYS HB3 1 6 ASN HD22 0.000 . 5.000 3.165 2.805 3.750 . 0 0 "[ . 1 . 2]" 1
39 1 3 LYS QD 1 4 LYS H 0.000 . 6.000 4.448 2.666 4.989 . 0 0 "[ . 1 . 2]" 1
40 1 3 LYS QG 1 5 ARG QD 0.000 . 7.000 5.547 5.472 5.604 . 0 0 "[ . 1 . 2]" 1
41 1 3 LYS QG 1 6 ASN HD21 0.000 . 6.000 4.936 3.729 5.253 . 0 0 "[ . 1 . 2]" 1
42 1 3 LYS QG 1 6 ASN HD22 0.000 . 6.000 4.289 3.843 4.668 . 0 0 "[ . 1 . 2]" 1
43 1 4 LYS H 1 4 LYS QD 0.000 . 6.000 3.772 2.535 4.496 . 0 0 "[ . 1 . 2]" 1
44 1 4 LYS H 1 4 LYS QG 0.000 . 3.800 2.457 2.114 2.685 . 0 0 "[ . 1 . 2]" 1
45 1 4 LYS H 1 5 ARG H 0.000 . 5.000 4.617 4.602 4.630 . 0 0 "[ . 1 . 2]" 1
46 1 4 LYS HA 1 4 LYS QD 0.000 . 4.500 3.816 2.856 4.065 . 0 0 "[ . 1 . 2]" 1
47 1 4 LYS HA 1 18 MET ME 0.000 . 5.000 3.255 2.883 3.837 . 0 0 "[ . 1 . 2]" 1
48 1 4 LYS HA 1 31 CYS HB2 0.000 . 3.500 2.811 2.557 3.017 . 0 0 "[ . 1 . 2]" 1
49 1 4 LYS HA 1 31 CYS HB3 0.000 . 3.500 3.519 3.360 3.548 0.048 3 0 "[ . 1 . 2]" 1
50 1 4 LYS HA 1 32 GLN H 0.000 . 5.000 4.907 4.808 5.012 0.012 3 0 "[ . 1 . 2]" 1
51 1 4 LYS HB2 1 5 ARG H 0.000 . 5.000 4.003 3.811 4.144 . 0 0 "[ . 1 . 2]" 1
52 1 4 LYS HB3 1 5 ARG H 0.000 . 5.000 2.859 2.663 2.976 . 0 0 "[ . 1 . 2]" 1
53 1 4 LYS QD 1 33 SER H 0.000 . 6.000 3.292 1.951 5.106 . 0 0 "[ . 1 . 2]" 1
54 1 4 LYS QG 1 5 ARG H 0.000 . 6.000 3.833 3.579 4.370 . 0 0 "[ . 1 . 2]" 1
55 1 4 LYS QG 1 5 ARG QD 0.000 . 6.000 3.981 3.723 4.251 . 0 0 "[ . 1 . 2]" 1
56 1 4 LYS QG 1 32 GLN HA 0.000 . 4.500 2.753 2.253 3.949 . 0 0 "[ . 1 . 2]" 1
57 1 4 LYS QG 1 33 SER H 0.000 . 6.000 3.096 2.788 4.290 . 0 0 "[ . 1 . 2]" 1
58 1 5 ARG H 1 5 ARG HA 0.000 . 2.800 2.308 2.298 2.315 . 0 0 "[ . 1 . 2]" 1
59 1 5 ARG H 1 6 ASN H 0.000 . 5.000 2.502 2.426 2.631 . 0 0 "[ . 1 . 2]" 1
60 1 5 ARG H 1 31 CYS H 0.000 . 5.000 3.913 3.554 4.185 . 0 0 "[ . 1 . 2]" 1
61 1 5 ARG H 1 31 CYS HB2 0.000 . 5.000 3.700 3.513 3.912 . 0 0 "[ . 1 . 2]" 1
62 1 5 ARG H 1 31 CYS HB3 0.000 . 5.000 4.838 4.541 5.005 0.005 11 0 "[ . 1 . 2]" 1
63 1 5 ARG H 1 31 CYS O 2.200 . 2.200 2.178 1.986 2.254 0.054 11 0 "[ . 1 . 2]" 1
64 1 5 ARG HA 1 6 ASN H 0.000 . 3.500 3.188 3.076 3.342 . 0 0 "[ . 1 . 2]" 1
65 1 5 ARG HA 1 30 SER HB2 0.000 . 3.500 3.007 2.419 3.518 0.018 3 0 "[ . 1 . 2]" 1
66 1 5 ARG HA 1 31 CYS H 0.000 . 5.000 4.791 4.378 5.036 0.036 13 0 "[ . 1 . 2]" 1
67 1 5 ARG HA 1 32 GLN HE21 0.000 . 5.000 3.824 3.289 4.853 . 0 0 "[ . 1 . 2]" 1
68 1 5 ARG HA 1 32 GLN HE22 0.000 . 5.000 4.976 4.816 5.014 0.014 9 0 "[ . 1 . 2]" 1
69 1 5 ARG HB2 1 6 ASN H 0.000 . 5.000 3.715 3.411 3.889 . 0 0 "[ . 1 . 2]" 1
70 1 5 ARG HB3 1 6 ASN H 0.000 . 5.000 4.468 4.365 4.525 . 0 0 "[ . 1 . 2]" 1
71 1 5 ARG N 1 31 CYS O 3.200 2.900 3.200 3.058 2.918 3.115 . 0 0 "[ . 1 . 2]" 1
72 1 6 ASN H 1 6 ASN HB2 0.000 . 2.800 2.313 2.267 2.359 . 0 0 "[ . 1 . 2]" 1
73 1 6 ASN H 1 6 ASN HB3 0.000 . 3.500 3.571 3.547 3.599 0.099 14 0 "[ . 1 . 2]" 1
74 1 6 ASN H 1 6 ASN HD21 0.000 . 5.000 2.202 1.969 3.159 . 0 0 "[ . 1 . 2]" 1
75 1 6 ASN H 1 6 ASN HD22 0.000 . 5.000 3.835 3.664 4.270 . 0 0 "[ . 1 . 2]" 1
76 1 6 ASN H 1 31 CYS HB2 0.000 . 5.000 2.958 2.761 3.395 . 0 0 "[ . 1 . 2]" 1
77 1 6 ASN H 1 31 CYS HB3 0.000 . 5.000 4.653 4.484 5.012 0.012 13 0 "[ . 1 . 2]" 1
78 1 6 ASN HB2 1 7 TRP H 0.000 . 5.000 4.277 3.493 4.414 . 0 0 "[ . 1 . 2]" 1
79 1 6 ASN HB3 1 7 TRP H 0.000 . 3.500 3.321 2.167 3.553 0.053 10 0 "[ . 1 . 2]" 1
80 1 6 ASN O 1 31 CYS H 2.200 . 2.200 2.022 1.944 2.178 0.056 14 0 "[ . 1 . 2]" 1
81 1 6 ASN O 1 31 CYS N 3.200 2.900 3.200 2.911 2.851 3.039 0.049 4 0 "[ . 1 . 2]" 1
82 1 7 TRP H 1 7 TRP HB2 0.000 . 3.500 2.270 2.123 2.384 . 0 0 "[ . 1 . 2]" 1
83 1 7 TRP H 1 7 TRP HB3 0.000 . 3.500 3.528 3.441 3.571 0.071 13 0 "[ . 1 . 2]" 1
84 1 7 TRP HA 1 7 TRP HD1 0.000 . 3.500 2.046 1.912 2.334 . 0 0 "[ . 1 . 2]" 1
85 1 7 TRP HA 1 7 TRP HE1 0.000 . 5.000 4.446 4.345 4.616 . 0 0 "[ . 1 . 2]" 1
86 1 7 TRP HA 1 7 TRP HE3 0.000 . 5.000 5.071 5.018 5.112 0.112 18 0 "[ . 1 . 2]" 1
87 1 7 TRP HA 1 8 CYS H 0.000 . 3.500 2.236 2.148 2.407 . 0 0 "[ . 1 . 2]" 1
88 1 7 TRP QB 1 30 SER HA 0.000 . 6.000 4.413 4.027 4.852 . 0 0 "[ . 1 . 2]" 1
89 1 7 TRP HB2 1 8 CYS H 0.000 . 5.000 4.156 3.765 4.443 . 0 0 "[ . 1 . 2]" 1
90 1 7 TRP HB3 1 8 CYS H 0.000 . 5.000 2.976 2.397 3.494 . 0 0 "[ . 1 . 2]" 1
91 1 7 TRP HD1 1 23 ALA MB 0.000 . 6.500 5.252 4.718 5.390 . 0 0 "[ . 1 . 2]" 1
92 1 7 TRP HD1 1 26 ASN QB 0.000 . 6.000 4.107 3.835 4.729 . 0 0 "[ . 1 . 2]" 1
93 1 7 TRP HD1 1 28 GLN QB 0.000 . 6.000 3.960 2.252 4.654 . 0 0 "[ . 1 . 2]" 1
94 1 7 TRP HD1 1 28 GLN HG2 0.000 . 5.000 3.985 3.546 5.002 0.002 1 0 "[ . 1 . 2]" 1
95 1 7 TRP HD1 1 28 GLN HG3 0.000 . 5.000 2.594 2.119 4.268 . 0 0 "[ . 1 . 2]" 1
96 1 7 TRP HD1 1 30 SER HA 0.000 . 5.000 3.786 3.242 4.238 . 0 0 "[ . 1 . 2]" 1
97 1 7 TRP HD1 1 30 SER QB 0.000 . 6.000 2.688 2.322 3.512 . 0 0 "[ . 1 . 2]" 1
98 1 7 TRP HE1 1 28 GLN QB 0.000 . 6.000 4.903 2.268 5.239 . 0 0 "[ . 1 . 2]" 1
99 1 7 TRP HE1 1 28 GLN HG2 0.000 . 5.000 4.036 3.683 4.549 . 0 0 "[ . 1 . 2]" 1
100 1 7 TRP HE1 1 28 GLN HG3 0.000 . 5.000 3.322 2.829 3.565 . 0 0 "[ . 1 . 2]" 1
101 1 7 TRP HE3 1 28 GLN QB 0.000 . 6.000 5.107 4.145 5.351 . 0 0 "[ . 1 . 2]" 1
102 1 7 TRP HE3 1 28 GLN QG 0.000 . 6.000 5.076 3.919 5.312 . 0 0 "[ . 1 . 2]" 1
103 1 7 TRP HZ2 1 28 GLN QG 0.000 . 6.000 4.685 3.517 5.218 . 0 0 "[ . 1 . 2]" 1
104 1 8 CYS H 1 28 GLN O 2.200 . 2.200 2.177 2.122 2.247 0.047 19 0 "[ . 1 . 2]" 1
105 1 8 CYS H 1 29 GLY H 0.000 . 5.000 4.733 4.526 4.950 . 0 0 "[ . 1 . 2]" 1
106 1 8 CYS H 1 29 GLY O 2.200 . 2.200 2.030 1.976 2.215 0.024 1 0 "[ . 1 . 2]" 1
107 1 8 CYS H 1 30 SER H 0.000 . 5.000 4.216 3.789 4.680 . 0 0 "[ . 1 . 2]" 1
108 1 8 CYS H 1 30 SER HA 0.000 . 3.500 2.625 2.256 3.070 . 0 0 "[ . 1 . 2]" 1
109 1 8 CYS HB2 1 29 GLY HA3 0.000 . 5.000 3.742 2.608 5.033 0.033 19 0 "[ . 1 . 2]" 1
110 1 8 CYS HB2 1 30 SER HA 0.000 . 5.000 3.343 2.410 4.850 . 0 0 "[ . 1 . 2]" 1
111 1 8 CYS HB3 1 29 GLY HA3 0.000 . 5.000 4.212 2.957 5.000 0.000 9 0 "[ . 1 . 2]" 1
112 1 8 CYS HB3 1 30 SER HA 0.000 . 5.000 4.382 2.907 5.029 0.029 9 0 "[ . 1 . 2]" 1
113 1 8 CYS N 1 28 GLN O 3.200 2.900 3.200 2.911 2.828 3.034 0.072 19 0 "[ . 1 . 2]" 1
114 1 8 CYS N 1 29 GLY O 3.200 2.900 3.200 2.927 2.874 3.167 0.026 1 0 "[ . 1 . 2]" 1
115 1 14 CYS HA 1 18 MET HB3 0.000 . 5.000 5.002 4.889 5.081 0.081 18 0 "[ . 1 . 2]" 1
116 1 14 CYS HA 1 18 MET ME 0.000 . 6.500 3.784 3.569 4.013 . 0 0 "[ . 1 . 2]" 1
117 1 14 CYS QB 1 15 CYS H 0.000 . 6.000 2.098 1.863 2.225 . 0 0 "[ . 1 . 2]" 1
118 1 14 CYS QB 1 18 MET HB2 0.000 . 4.500 2.602 2.363 2.723 . 0 0 "[ . 1 . 2]" 1
119 1 14 CYS QB 1 18 MET HB3 0.000 . 4.500 2.502 2.215 2.637 . 0 0 "[ . 1 . 2]" 1
120 1 14 CYS QB 1 18 MET ME 0.000 . 7.500 2.537 2.284 2.792 . 0 0 "[ . 1 . 2]" 1
121 1 14 CYS QB 1 18 MET HG2 0.000 . 6.000 4.502 4.361 4.700 . 0 0 "[ . 1 . 2]" 1
122 1 14 CYS QB 1 18 MET HG3 0.000 . 6.000 4.754 4.363 4.953 . 0 0 "[ . 1 . 2]" 1
123 1 14 CYS QB 1 31 CYS HA 0.000 . 6.000 3.641 3.294 4.372 . 0 0 "[ . 1 . 2]" 1
124 1 15 CYS H 1 18 MET ME 0.000 . 6.500 1.884 1.775 1.982 . 0 0 "[ . 1 . 2]" 1
125 1 15 CYS HA 1 16 CYS H 0.000 . 2.800 2.184 2.163 2.225 . 0 0 "[ . 1 . 2]" 1
126 1 15 CYS HA 1 16 CYS QB 0.000 . 6.000 4.586 4.520 4.626 . 0 0 "[ . 1 . 2]" 1
127 1 15 CYS HA 1 18 MET ME 0.000 . 6.500 3.852 3.633 3.997 . 0 0 "[ . 1 . 2]" 1
128 1 15 CYS HB2 1 16 CYS H 0.000 . 5.000 4.523 4.493 4.539 . 0 0 "[ . 1 . 2]" 1
129 1 15 CYS HB2 1 18 MET ME 0.000 . 4.300 1.790 1.738 1.833 . 0 0 "[ . 1 . 2]" 1
130 1 15 CYS HB3 1 16 CYS H 0.000 . 5.000 3.884 3.798 3.996 . 0 0 "[ . 1 . 2]" 1
131 1 15 CYS HB3 1 18 MET ME 0.000 . 4.300 3.129 2.980 3.402 . 0 0 "[ . 1 . 2]" 1
132 1 15 CYS O 1 18 MET H 2.200 . 2.200 2.200 2.120 2.231 0.031 8 0 "[ . 1 . 2]" 1
133 1 15 CYS O 1 18 MET N 3.200 2.900 3.200 3.008 2.949 3.071 . 0 0 "[ . 1 . 2]" 1
134 1 16 CYS H 1 16 CYS QB 0.000 . 3.800 2.605 2.516 2.655 . 0 0 "[ . 1 . 2]" 1
135 1 16 CYS H 1 17 PRO HA 0.000 . 5.000 4.596 4.558 4.616 . 0 0 "[ . 1 . 2]" 1
136 1 16 CYS H 1 18 MET H 0.000 . 5.000 4.161 4.082 4.219 . 0 0 "[ . 1 . 2]" 1
137 1 16 CYS H 1 18 MET ME 0.000 . 6.500 4.705 4.424 4.885 . 0 0 "[ . 1 . 2]" 1
138 1 16 CYS HA 1 17 PRO HA 0.000 . 2.800 2.171 2.099 2.198 . 0 0 "[ . 1 . 2]" 1
139 1 16 CYS HA 1 17 PRO HB2 0.000 . 5.000 4.385 4.355 4.401 . 0 0 "[ . 1 . 2]" 1
140 1 16 CYS HA 1 17 PRO HB3 0.000 . 5.000 4.333 4.277 4.359 . 0 0 "[ . 1 . 2]" 1
141 1 16 CYS HA 1 18 MET H 0.000 . 3.500 2.366 2.292 2.409 . 0 0 "[ . 1 . 2]" 1
142 1 16 CYS HA 1 18 MET HB3 0.000 . 5.000 4.982 4.906 5.031 0.031 19 0 "[ . 1 . 2]" 1
143 1 16 CYS QB 1 17 PRO HA 0.000 . 6.000 2.160 2.084 2.257 . 0 0 "[ . 1 . 2]" 1
144 1 16 CYS QB 1 41 LYS HA 0.000 . 6.000 4.842 4.655 5.050 . 0 0 "[ . 1 . 2]" 1
145 1 16 CYS QB 1 42 CYS HB3 0.000 . 6.000 3.442 3.380 3.482 . 0 0 "[ . 1 . 2]" 1
146 1 17 PRO HA 1 18 MET H 0.000 . 3.500 3.249 3.194 3.280 . 0 0 "[ . 1 . 2]" 1
147 1 17 PRO HA 1 37 ALA MB 0.000 . 6.500 2.720 2.337 3.090 . 0 0 "[ . 1 . 2]" 1
148 1 17 PRO HA 1 40 LYS QD 0.000 . 6.000 5.233 5.070 5.363 . 0 0 "[ . 1 . 2]" 1
149 1 17 PRO HA 1 40 LYS QE 0.000 . 6.000 3.964 3.389 5.358 . 0 0 "[ . 1 . 2]" 1
150 1 17 PRO HA 1 40 LYS QG 0.000 . 6.000 3.852 3.667 4.074 . 0 0 "[ . 1 . 2]" 1
151 1 17 PRO HB2 1 18 MET HA 0.000 . 5.000 4.482 4.441 4.588 . 0 0 "[ . 1 . 2]" 1
152 1 17 PRO HB2 1 34 THR MG 0.000 . 6.500 5.320 5.260 5.377 . 0 0 "[ . 1 . 2]" 1
153 1 17 PRO HB2 1 37 ALA MB 0.000 . 6.500 1.853 1.769 1.986 . 0 0 "[ . 1 . 2]" 1
154 1 17 PRO HB2 1 38 LEU QD 0.000 . 7.900 4.463 4.034 5.088 . 0 0 "[ . 1 . 2]" 1
155 1 17 PRO HB2 1 40 LYS QG 0.000 . 6.000 4.725 4.354 4.981 . 0 0 "[ . 1 . 2]" 1
156 1 17 PRO HB3 1 37 ALA MB 0.000 . 6.500 2.418 2.084 2.679 . 0 0 "[ . 1 . 2]" 1
157 1 17 PRO HB3 1 38 LEU HA 0.000 . 5.000 4.471 4.098 4.801 . 0 0 "[ . 1 . 2]" 1
158 1 17 PRO HB3 1 41 LYS QE 0.000 . 6.000 3.743 3.167 5.061 . 0 0 "[ . 1 . 2]" 1
159 1 17 PRO HD2 1 18 MET H 0.000 . 3.500 2.861 2.813 2.949 . 0 0 "[ . 1 . 2]" 1
160 1 17 PRO HD2 1 18 MET HA 0.000 . 5.000 4.779 4.586 4.874 . 0 0 "[ . 1 . 2]" 1
161 1 17 PRO HD2 1 18 MET HB2 0.000 . 5.000 4.863 4.745 4.999 . 0 0 "[ . 1 . 2]" 1
162 1 17 PRO HD2 1 18 MET HG3 0.000 . 5.000 3.317 3.244 3.433 . 0 0 "[ . 1 . 2]" 1
163 1 17 PRO HD2 1 37 ALA MB 0.000 . 6.500 5.047 4.923 5.276 . 0 0 "[ . 1 . 2]" 1
164 1 17 PRO HD3 1 18 MET H 0.000 . 5.000 3.938 3.904 4.000 . 0 0 "[ . 1 . 2]" 1
165 1 17 PRO HD3 1 18 MET HG3 0.000 . 5.000 4.983 4.842 5.040 0.040 9 0 "[ . 1 . 2]" 1
166 1 17 PRO HD3 1 37 ALA MB 0.000 . 6.500 4.982 4.756 5.159 . 0 0 "[ . 1 . 2]" 1
167 1 17 PRO HG2 1 18 MET H 0.000 . 5.000 3.682 3.548 3.893 . 0 0 "[ . 1 . 2]" 1
168 1 17 PRO HG2 1 33 SER HA 0.000 . 5.000 3.423 3.146 3.778 . 0 0 "[ . 1 . 2]" 1
169 1 17 PRO HG3 1 18 MET H 0.000 . 5.000 4.729 4.658 4.831 . 0 0 "[ . 1 . 2]" 1
170 1 18 MET H 1 18 MET HB2 0.000 . 3.500 2.398 2.280 2.467 . 0 0 "[ . 1 . 2]" 1
171 1 18 MET H 1 18 MET HB3 0.000 . 3.500 3.552 3.529 3.561 0.061 3 0 "[ . 1 . 2]" 1
172 1 18 MET H 1 18 MET ME 0.000 . 5.000 3.771 3.474 4.037 . 0 0 "[ . 1 . 2]" 1
173 1 18 MET H 1 19 LYS H 0.000 . 5.000 4.518 4.461 4.576 . 0 0 "[ . 1 . 2]" 1
174 1 18 MET HA 1 18 MET HG2 0.000 . 3.500 2.735 2.217 3.038 . 0 0 "[ . 1 . 2]" 1
175 1 18 MET HA 1 19 LYS H 0.000 . 3.500 2.146 2.129 2.169 . 0 0 "[ . 1 . 2]" 1
176 1 18 MET HA 1 19 LYS QB 0.000 . 6.000 4.079 3.927 4.384 . 0 0 "[ . 1 . 2]" 1
177 1 18 MET HB2 1 19 LYS H 0.000 . 5.000 4.283 4.139 4.411 . 0 0 "[ . 1 . 2]" 1
178 1 18 MET HB2 1 31 CYS HB2 0.000 . 5.000 4.947 4.811 5.041 0.041 18 0 "[ . 1 . 2]" 1
179 1 18 MET HB2 1 31 CYS HB3 0.000 . 5.000 3.448 3.295 3.576 . 0 0 "[ . 1 . 2]" 1
180 1 18 MET HB2 1 33 SER HA 0.000 . 5.000 5.023 4.980 5.078 0.078 18 0 "[ . 1 . 2]" 1
181 1 18 MET HB3 1 19 LYS H 0.000 . 3.500 3.362 3.128 3.518 0.018 9 0 "[ . 1 . 2]" 1
182 1 18 MET HB3 1 31 CYS HA 0.000 . 5.000 3.679 3.259 3.946 . 0 0 "[ . 1 . 2]" 1
183 1 18 MET HB3 1 31 CYS HB2 0.000 . 5.000 3.622 3.495 3.750 . 0 0 "[ . 1 . 2]" 1
184 1 18 MET HB3 1 31 CYS HB3 0.000 . 5.000 2.086 1.901 2.173 . 0 0 "[ . 1 . 2]" 1
185 1 18 MET HB3 1 32 GLN H 0.000 . 5.000 3.580 3.366 3.950 . 0 0 "[ . 1 . 2]" 1
186 1 18 MET HB3 1 33 SER HA 0.000 . 5.000 4.654 4.485 4.906 . 0 0 "[ . 1 . 2]" 1
187 1 18 MET ME 1 31 CYS HA 0.000 . 6.500 4.862 4.545 5.219 . 0 0 "[ . 1 . 2]" 1
188 1 18 MET ME 1 31 CYS HB2 0.000 . 6.500 3.259 2.798 3.572 . 0 0 "[ . 1 . 2]" 1
189 1 18 MET ME 1 31 CYS HB3 0.000 . 5.000 2.799 2.457 3.155 . 0 0 "[ . 1 . 2]" 1
190 1 18 MET QG 1 31 CYS HA 0.000 . 6.000 5.003 4.765 5.199 . 0 0 "[ . 1 . 2]" 1
191 1 18 MET HG2 1 19 LYS H 0.000 . 5.000 4.432 4.040 4.673 . 0 0 "[ . 1 . 2]" 1
192 1 18 MET HG2 1 31 CYS HB3 0.000 . 5.000 3.746 2.937 4.088 . 0 0 "[ . 1 . 2]" 1
193 1 18 MET HG2 1 33 SER HA 0.000 . 5.000 4.105 3.630 4.457 . 0 0 "[ . 1 . 2]" 1
194 1 18 MET HG3 1 33 SER HA 0.000 . 5.000 3.784 3.167 4.646 . 0 0 "[ . 1 . 2]" 1
195 1 19 LYS H 1 21 VAL QG 0.000 . 7.900 3.420 3.137 3.822 . 0 0 "[ . 1 . 2]" 1
196 1 19 LYS H 1 32 GLN H 0.000 . 5.000 2.585 2.308 2.934 . 0 0 "[ . 1 . 2]" 1
197 1 19 LYS H 1 32 GLN O 2.200 . 2.200 2.171 1.984 2.227 0.027 9 0 "[ . 1 . 2]" 1
198 1 19 LYS H 1 34 THR MG 0.000 . 6.500 3.245 2.691 3.894 . 0 0 "[ . 1 . 2]" 1
199 1 19 LYS QD 1 21 VAL HA 0.000 . 6.000 4.451 2.899 5.356 . 0 0 "[ . 1 . 2]" 1
200 1 19 LYS QD 1 21 VAL QG 0.000 . 7.400 3.448 2.111 4.210 . 0 0 "[ . 1 . 2]" 1
201 1 19 LYS QD 1 34 THR HB 0.000 . 6.000 4.769 4.032 5.417 . 0 0 "[ . 1 . 2]" 1
202 1 19 LYS QD 1 34 THR MG 0.000 . 6.000 2.960 1.852 3.645 . 0 0 "[ . 1 . 2]" 1
203 1 19 LYS QE 1 21 VAL QG 0.000 . 8.900 4.669 2.062 5.698 . 0 0 "[ . 1 . 2]" 1
204 1 19 LYS QE 1 34 THR MG 0.000 . 7.500 4.159 2.546 5.327 . 0 0 "[ . 1 . 2]" 1
205 1 19 LYS QE 1 37 ALA MB 0.000 . 7.500 4.799 3.601 5.464 . 0 0 "[ . 1 . 2]" 1
206 1 19 LYS QG 1 21 VAL QG 0.000 . 8.900 3.625 2.113 4.650 . 0 0 "[ . 1 . 2]" 1
207 1 19 LYS N 1 32 GLN O 3.200 2.900 3.200 3.136 2.955 3.202 0.002 9 0 "[ . 1 . 2]" 1
208 1 19 LYS O 1 32 GLN H 2.200 . 2.200 2.194 1.992 2.225 0.025 19 0 "[ . 1 . 2]" 1
209 1 19 LYS O 1 32 GLN N 3.200 2.900 3.200 3.162 2.959 3.201 0.001 8 0 "[ . 1 . 2]" 1
210 1 20 CYS HA 1 31 CYS HA 0.000 . 2.800 2.789 2.524 2.883 0.083 17 0 "[ . 1 . 2]" 1
211 1 21 VAL H 1 21 VAL HB 0.000 . 2.800 2.520 2.344 2.709 . 0 0 "[ . 1 . 2]" 1
212 1 21 VAL H 1 22 TYR H 0.000 . 5.000 4.518 4.477 4.540 . 0 0 "[ . 1 . 2]" 1
213 1 21 VAL H 1 30 SER H 0.000 . 3.500 2.903 2.256 3.275 . 0 0 "[ . 1 . 2]" 1
214 1 21 VAL H 1 30 SER O 2.200 . 2.200 1.972 1.935 2.004 0.065 4 0 "[ . 1 . 2]" 1
215 1 21 VAL H 1 31 CYS HA 0.000 . 5.000 3.298 2.872 3.985 . 0 0 "[ . 1 . 2]" 1
216 1 21 VAL H 1 32 GLN H 0.000 . 5.000 3.563 3.044 4.260 . 0 0 "[ . 1 . 2]" 1
217 1 21 VAL H 1 32 GLN QG 0.000 . 6.000 4.820 4.267 5.305 . 0 0 "[ . 1 . 2]" 1
218 1 21 VAL HA 1 22 TYR CG 0.000 . 7.000 6.041 5.989 6.105 . 0 0 "[ . 1 . 2]" 1
219 1 21 VAL HA 1 22 TYR H 0.000 . 2.800 2.396 2.273 2.511 . 0 0 "[ . 1 . 2]" 1
220 1 21 VAL HA 1 22 TYR HB2 0.000 . 5.000 4.231 4.139 4.380 . 0 0 "[ . 1 . 2]" 1
221 1 21 VAL HA 1 22 TYR HB3 0.000 . 5.000 4.833 4.600 4.968 . 0 0 "[ . 1 . 2]" 1
222 1 21 VAL HB 1 22 TYR H 0.000 . 5.000 3.589 3.191 3.886 . 0 0 "[ . 1 . 2]" 1
223 1 21 VAL HB 1 30 SER H 0.000 . 5.000 3.392 3.025 3.724 . 0 0 "[ . 1 . 2]" 1
224 1 21 VAL HB 1 32 GLN HE21 0.000 . 5.000 4.457 3.265 5.014 0.014 14 0 "[ . 1 . 2]" 1
225 1 21 VAL HB 1 32 GLN HE22 0.000 . 5.000 4.513 3.802 4.906 . 0 0 "[ . 1 . 2]" 1
226 1 21 VAL QG 1 22 TYR CG 0.000 . 9.400 4.986 4.837 5.274 . 0 0 "[ . 1 . 2]" 1
227 1 21 VAL QG 1 22 TYR H 0.000 . 5.700 1.798 1.745 2.009 . 0 0 "[ . 1 . 2]" 1
228 1 21 VAL QG 1 22 TYR HA 0.000 . 7.900 3.704 3.540 4.035 . 0 0 "[ . 1 . 2]" 1
229 1 21 VAL QG 1 22 TYR HB2 0.000 . 7.900 4.020 3.824 4.213 . 0 0 "[ . 1 . 2]" 1
230 1 21 VAL QG 1 22 TYR HB3 0.000 . 7.900 3.709 3.547 4.017 . 0 0 "[ . 1 . 2]" 1
231 1 21 VAL QG 1 23 ALA H 0.000 . 7.900 4.552 4.256 4.944 . 0 0 "[ . 1 . 2]" 1
232 1 21 VAL QG 1 23 ALA HA 0.000 . 7.900 4.106 3.877 4.518 . 0 0 "[ . 1 . 2]" 1
233 1 21 VAL QG 1 30 SER H 0.000 . 7.900 3.846 3.481 4.096 . 0 0 "[ . 1 . 2]" 1
234 1 21 VAL QG 1 31 CYS HA 0.000 . 7.900 3.812 3.297 4.470 . 0 0 "[ . 1 . 2]" 1
235 1 21 VAL QG 1 32 GLN H 0.000 . 7.900 2.567 2.039 3.422 . 0 0 "[ . 1 . 2]" 1
236 1 21 VAL QG 1 32 GLN HA 0.000 . 7.900 4.078 3.669 4.816 . 0 0 "[ . 1 . 2]" 1
237 1 21 VAL QG 1 32 GLN HB2 0.000 . 6.400 2.028 1.730 2.641 . 0 0 "[ . 1 . 2]" 1
238 1 21 VAL QG 1 32 GLN HB3 0.000 . 6.400 3.123 2.798 3.648 . 0 0 "[ . 1 . 2]" 1
239 1 21 VAL QG 1 32 GLN HE21 0.000 . 7.900 4.315 3.487 4.873 . 0 0 "[ . 1 . 2]" 1
240 1 21 VAL QG 1 32 GLN HE22 0.000 . 7.900 4.080 3.286 4.590 . 0 0 "[ . 1 . 2]" 1
241 1 21 VAL QG 1 32 GLN QG 0.000 . 7.400 3.575 2.793 4.128 . 0 0 "[ . 1 . 2]" 1
242 1 21 VAL QG 1 33 SER H 0.000 . 7.900 4.737 4.290 5.416 . 0 0 "[ . 1 . 2]" 1
243 1 21 VAL QG 1 34 THR HA 0.000 . 7.900 4.313 3.916 4.830 . 0 0 "[ . 1 . 2]" 1
244 1 21 VAL QG 1 34 THR HB 0.000 . 7.900 4.196 3.793 4.883 . 0 0 "[ . 1 . 2]" 1
245 1 21 VAL QG 1 34 THR MG 0.000 . 7.900 2.145 1.925 2.561 . 0 0 "[ . 1 . 2]" 1
246 1 21 VAL QG 1 37 ALA MB 0.000 . 9.400 5.294 5.062 5.516 . 0 0 "[ . 1 . 2]" 1
247 1 21 VAL N 1 30 SER O 3.200 2.900 3.200 2.904 2.844 2.946 0.056 1 0 "[ . 1 . 2]" 1
248 1 21 VAL O 1 30 SER H 2.200 . 2.200 2.179 2.090 2.238 0.038 4 0 "[ . 1 . 2]" 1
249 1 21 VAL O 1 30 SER N 3.200 2.900 3.200 2.994 2.859 3.071 0.041 1 0 "[ . 1 . 2]" 1
250 1 22 TYR CG 1 23 ALA H 0.000 . 7.000 2.951 2.558 3.535 . 0 0 "[ . 1 . 2]" 1
251 1 22 TYR CG 1 23 ALA MB 0.000 . 8.500 4.774 4.575 5.092 . 0 0 "[ . 1 . 2]" 1
252 1 22 TYR CG 1 24 TRP H 0.000 . 7.000 5.450 5.155 5.781 . 0 0 "[ . 1 . 2]" 1
253 1 22 TYR CG 1 27 GLU H 0.000 . 7.000 6.461 6.087 6.755 . 0 0 "[ . 1 . 2]" 1
254 1 22 TYR CG 1 27 GLU HA 0.000 . 7.000 3.833 3.508 4.150 . 0 0 "[ . 1 . 2]" 1
255 1 22 TYR CG 1 27 GLU QG 0.000 . 8.000 4.465 4.224 4.721 . 0 0 "[ . 1 . 2]" 1
256 1 22 TYR CG 1 29 GLY H 0.000 . 5.500 5.219 5.055 5.359 . 0 0 "[ . 1 . 2]" 1
257 1 22 TYR CG 1 29 GLY HA2 0.000 . 7.000 5.019 4.631 5.227 . 0 0 "[ . 1 . 2]" 1
258 1 22 TYR CG 1 29 GLY HA3 0.000 . 7.000 4.976 4.671 5.327 . 0 0 "[ . 1 . 2]" 1
259 1 22 TYR CG 1 30 SER H 0.000 . 7.000 6.613 6.410 6.980 . 0 0 "[ . 1 . 2]" 1
260 1 22 TYR CZ 1 22 TYR H 0.000 . 7.000 6.875 6.833 6.924 . 0 0 "[ . 1 . 2]" 1
261 1 22 TYR CZ 1 22 TYR HA 0.000 . 5.500 4.856 4.787 5.011 . 0 0 "[ . 1 . 2]" 1
262 1 22 TYR CZ 1 23 ALA MB 0.000 . 8.500 5.237 4.832 5.765 . 0 0 "[ . 1 . 2]" 1
263 1 22 TYR CZ 1 24 TRP H 0.000 . 7.000 5.185 4.597 5.825 . 0 0 "[ . 1 . 2]" 1
264 1 22 TYR CZ 1 24 TRP QB 0.000 . 8.000 5.964 5.002 6.412 . 0 0 "[ . 1 . 2]" 1
265 1 22 TYR CZ 1 25 TYR HA 0.000 . 7.000 6.563 5.852 6.998 . 0 0 "[ . 1 . 2]" 1
266 1 22 TYR CZ 1 27 GLU H 0.000 . 7.000 4.701 4.160 4.977 . 0 0 "[ . 1 . 2]" 1
267 1 22 TYR CZ 1 27 GLU HA 0.000 . 7.000 2.545 2.329 2.768 . 0 0 "[ . 1 . 2]" 1
268 1 22 TYR CZ 1 27 GLU HB2 0.000 . 7.000 3.461 3.015 3.931 . 0 0 "[ . 1 . 2]" 1
269 1 22 TYR CZ 1 29 GLY H 0.000 . 5.500 5.482 5.342 5.556 0.056 20 0 "[ . 1 . 2]" 1
270 1 22 TYR CZ 1 29 GLY HA2 0.000 . 7.000 6.270 6.098 6.491 . 0 0 "[ . 1 . 2]" 1
271 1 22 TYR CZ 1 29 GLY HA3 0.000 . 7.000 6.456 6.183 6.782 . 0 0 "[ . 1 . 2]" 1
272 1 22 TYR H 1 22 TYR HB2 0.000 . 3.500 2.728 2.597 2.921 . 0 0 "[ . 1 . 2]" 1
273 1 22 TYR H 1 22 TYR HB3 0.000 . 3.500 2.650 2.498 2.750 . 0 0 "[ . 1 . 2]" 1
274 1 22 TYR H 1 23 ALA H 0.000 . 5.000 4.500 4.412 4.541 . 0 0 "[ . 1 . 2]" 1
275 1 22 TYR H 1 23 ALA HA 0.000 . 5.000 5.033 4.962 5.073 0.073 8 0 "[ . 1 . 2]" 1
276 1 22 TYR H 1 23 ALA MB 0.000 . 6.500 5.382 5.289 5.429 . 0 0 "[ . 1 . 2]" 1
277 1 22 TYR HA 1 23 ALA H 0.000 . 2.800 2.272 2.149 2.365 . 0 0 "[ . 1 . 2]" 1
278 1 22 TYR HA 1 23 ALA MB 0.000 . 6.500 3.938 3.905 3.982 . 0 0 "[ . 1 . 2]" 1
279 1 22 TYR HA 1 27 GLU QG 0.000 . 6.000 5.342 5.043 5.437 . 0 0 "[ . 1 . 2]" 1
280 1 22 TYR HA 1 29 GLY HA2 0.000 . 3.500 2.814 2.271 3.194 . 0 0 "[ . 1 . 2]" 1
281 1 22 TYR HA 1 29 GLY HA3 0.000 . 3.500 2.680 2.158 3.149 . 0 0 "[ . 1 . 2]" 1
282 1 22 TYR HA 1 30 SER H 0.000 . 5.000 3.968 3.702 4.408 . 0 0 "[ . 1 . 2]" 1
283 1 22 TYR HB2 1 23 ALA H 0.000 . 5.000 4.101 3.855 4.386 . 0 0 "[ . 1 . 2]" 1
284 1 22 TYR HB3 1 23 ALA H 0.000 . 5.000 3.742 3.454 4.048 . 0 0 "[ . 1 . 2]" 1
285 1 22 TYR HB3 1 23 ALA MB 0.000 . 6.500 5.206 5.037 5.345 . 0 0 "[ . 1 . 2]" 1
286 1 23 ALA H 1 23 ALA MB 0.000 . 3.300 2.335 2.208 2.458 . 0 0 "[ . 1 . 2]" 1
287 1 23 ALA H 1 24 TRP H 0.000 . 3.500 3.329 3.202 3.484 . 0 0 "[ . 1 . 2]" 1
288 1 23 ALA HA 1 24 TRP H 0.000 . 3.500 3.438 3.390 3.460 . 0 0 "[ . 1 . 2]" 1
289 1 23 ALA HA 1 24 TRP QB 0.000 . 6.000 4.724 4.627 4.769 . 0 0 "[ . 1 . 2]" 1
290 1 23 ALA HA 1 24 TRP HD1 0.000 . 5.000 2.675 2.621 2.725 . 0 0 "[ . 1 . 2]" 1
291 1 23 ALA MB 1 24 TRP H 0.000 . 3.300 1.807 1.777 1.845 . 0 0 "[ . 1 . 2]" 1
292 1 23 ALA MB 1 24 TRP QB 0.000 . 6.000 4.018 3.949 4.089 . 0 0 "[ . 1 . 2]" 1
293 1 23 ALA MB 1 24 TRP HD1 0.000 . 5.000 2.573 2.377 2.883 . 0 0 "[ . 1 . 2]" 1
294 1 23 ALA MB 1 24 TRP HE1 0.000 . 6.500 2.944 2.764 3.182 . 0 0 "[ . 1 . 2]" 1
295 1 23 ALA MB 1 24 TRP HE3 0.000 . 6.500 5.243 5.209 5.269 . 0 0 "[ . 1 . 2]" 1
296 1 23 ALA MB 1 25 TYR CG 0.000 . 7.000 5.155 4.609 5.422 . 0 0 "[ . 1 . 2]" 1
297 1 23 ALA MB 1 25 TYR CZ 0.000 . 7.000 5.475 4.593 5.840 . 0 0 "[ . 1 . 2]" 1
298 1 23 ALA MB 1 25 TYR H 0.000 . 6.500 3.630 3.418 3.844 . 0 0 "[ . 1 . 2]" 1
299 1 23 ALA MB 1 25 TYR QB 0.000 . 7.500 5.151 4.889 5.339 . 0 0 "[ . 1 . 2]" 1
300 1 23 ALA MB 1 26 ASN H 0.000 . 6.500 2.975 2.857 3.113 . 0 0 "[ . 1 . 2]" 1
301 1 23 ALA MB 1 26 ASN HD21 0.000 . 6.500 3.966 2.958 4.341 . 0 0 "[ . 1 . 2]" 1
302 1 23 ALA MB 1 26 ASN HD22 0.000 . 6.500 4.900 1.898 5.457 . 0 0 "[ . 1 . 2]" 1
303 1 23 ALA MB 1 27 GLU H 0.000 . 6.500 5.133 4.980 5.203 . 0 0 "[ . 1 . 2]" 1
304 1 23 ALA MB 1 29 GLY H 0.000 . 6.500 3.839 3.515 4.193 . 0 0 "[ . 1 . 2]" 1
305 1 23 ALA MB 1 30 SER H 0.000 . 6.500 4.647 4.222 5.078 . 0 0 "[ . 1 . 2]" 1
306 1 24 TRP H 1 24 TRP QB 0.000 . 3.800 3.345 3.305 3.394 . 0 0 "[ . 1 . 2]" 1
307 1 24 TRP H 1 24 TRP HD1 0.000 . 3.500 3.126 3.021 3.349 . 0 0 "[ . 1 . 2]" 1
308 1 24 TRP H 1 25 TYR CG 0.000 . 7.000 5.083 4.670 5.279 . 0 0 "[ . 1 . 2]" 1
309 1 24 TRP H 1 25 TYR CZ 0.000 . 7.000 6.342 5.701 6.631 . 0 0 "[ . 1 . 2]" 1
310 1 24 TRP H 1 25 TYR H 0.000 . 3.500 2.677 2.501 2.890 . 0 0 "[ . 1 . 2]" 1
311 1 24 TRP HA 1 24 TRP HD1 0.000 . 5.000 3.823 3.746 3.923 . 0 0 "[ . 1 . 2]" 1
312 1 24 TRP HA 1 24 TRP HE3 0.000 . 5.000 4.903 4.811 4.948 . 0 0 "[ . 1 . 2]" 1
313 1 24 TRP HA 1 25 TYR H 0.000 . 3.500 3.542 3.523 3.558 0.058 6 0 "[ . 1 . 2]" 1
314 1 24 TRP QB 1 25 TYR CG 0.000 . 8.000 4.955 4.804 5.159 . 0 0 "[ . 1 . 2]" 1
315 1 24 TRP QB 1 25 TYR CZ 0.000 . 8.000 6.905 6.753 7.058 . 0 0 "[ . 1 . 2]" 1
316 1 24 TRP QB 1 25 TYR H 0.000 . 4.500 2.374 2.158 2.651 . 0 0 "[ . 1 . 2]" 1
317 1 24 TRP QB 1 25 TYR HA 0.000 . 6.000 3.898 3.787 3.930 . 0 0 "[ . 1 . 2]" 1
318 1 24 TRP HE1 1 25 TYR CG 0.000 . 7.000 6.553 6.210 6.715 . 0 0 "[ . 1 . 2]" 1
319 1 24 TRP HE1 1 25 TYR CZ 0.000 . 7.000 6.775 6.349 6.915 . 0 0 "[ . 1 . 2]" 1
320 1 24 TRP HE3 1 25 TYR HA 0.000 . 5.000 3.942 3.504 4.147 . 0 0 "[ . 1 . 2]" 1
321 1 24 TRP HE3 1 25 TYR HB2 0.000 . 5.000 3.695 3.596 3.866 . 0 0 "[ . 1 . 2]" 1
322 1 24 TRP HE3 1 25 TYR HB3 0.000 . 5.000 1.974 1.882 2.126 . 0 0 "[ . 1 . 2]" 1
323 1 25 TYR CG 1 26 ASN H 0.000 . 7.000 3.928 3.309 4.156 . 0 0 "[ . 1 . 2]" 1
324 1 25 TYR CG 1 26 ASN HA 0.000 . 7.000 4.734 4.547 4.889 . 0 0 "[ . 1 . 2]" 1
325 1 25 TYR CG 1 26 ASN QB 0.000 . 8.000 4.102 3.469 4.334 . 0 0 "[ . 1 . 2]" 1
326 1 25 TYR CG 1 28 GLN QG 0.000 . 8.000 6.977 6.608 7.200 . 0 0 "[ . 1 . 2]" 1
327 1 25 TYR CZ 1 26 ASN HA 0.000 . 7.000 5.517 5.215 5.799 . 0 0 "[ . 1 . 2]" 1
328 1 25 TYR CZ 1 26 ASN QB 0.000 . 8.000 4.095 2.947 4.439 . 0 0 "[ . 1 . 2]" 1
329 1 25 TYR H 1 25 TYR HA 0.000 . 2.800 2.881 2.805 2.898 0.098 5 0 "[ . 1 . 2]" 1
330 1 25 TYR H 1 25 TYR HB2 0.000 . 3.500 3.569 3.520 3.586 0.086 7 0 "[ . 1 . 2]" 1
331 1 25 TYR H 1 25 TYR HB3 0.000 . 3.500 2.356 2.237 2.399 . 0 0 "[ . 1 . 2]" 1
332 1 25 TYR HA 1 26 ASN H 0.000 . 3.500 3.173 3.060 3.393 . 0 0 "[ . 1 . 2]" 1
333 1 25 TYR HB2 1 26 ASN H 0.000 . 5.000 4.513 4.277 4.579 . 0 0 "[ . 1 . 2]" 1
334 1 25 TYR HB2 1 26 ASN QD 0.000 . 6.000 4.771 3.981 5.398 . 0 0 "[ . 1 . 2]" 1
335 1 25 TYR HB3 1 26 ASN H 0.000 . 5.000 4.245 3.934 4.341 . 0 0 "[ . 1 . 2]" 1
336 1 25 TYR HB3 1 26 ASN QD 0.000 . 6.000 4.813 3.937 5.377 . 0 0 "[ . 1 . 2]" 1
337 1 26 ASN H 1 27 GLU H 0.000 . 3.500 3.545 3.430 3.601 0.101 15 0 "[ . 1 . 2]" 1
338 1 26 ASN HA 1 27 GLU H 0.000 . 2.800 2.296 2.214 2.377 . 0 0 "[ . 1 . 2]" 1
339 1 26 ASN QB 1 27 GLU H 0.000 . 4.500 3.832 3.722 3.899 . 0 0 "[ . 1 . 2]" 1
340 1 26 ASN QB 1 28 GLN H 0.000 . 6.000 3.286 3.160 3.545 . 0 0 "[ . 1 . 2]" 1
341 1 26 ASN HD21 1 28 GLN QG 0.000 . 6.000 4.748 4.380 5.217 . 0 0 "[ . 1 . 2]" 1
342 1 26 ASN HD22 1 28 GLN QG 0.000 . 6.000 4.861 4.660 5.159 . 0 0 "[ . 1 . 2]" 1
343 1 26 ASN O 1 29 GLY H 2.200 . 2.200 1.968 1.928 2.046 0.072 15 0 "[ . 1 . 2]" 1
344 1 26 ASN O 1 29 GLY N 3.200 2.900 3.200 2.905 2.863 3.025 0.037 15 0 "[ . 1 . 2]" 1
345 1 27 GLU H 1 27 GLU HB2 0.000 . 3.500 2.605 2.437 2.742 . 0 0 "[ . 1 . 2]" 1
346 1 27 GLU H 1 27 GLU HB3 0.000 . 3.500 2.453 2.323 2.615 . 0 0 "[ . 1 . 2]" 1
347 1 27 GLU H 1 27 GLU QG 0.000 . 4.500 3.947 3.904 4.006 . 0 0 "[ . 1 . 2]" 1
348 1 27 GLU H 1 28 GLN H 0.000 . 3.500 2.669 2.626 2.719 . 0 0 "[ . 1 . 2]" 1
349 1 27 GLU HA 1 28 GLN H 0.000 . 3.500 3.436 3.392 3.494 . 0 0 "[ . 1 . 2]" 1
350 1 27 GLU HB3 1 28 GLN H 0.000 . 5.000 3.104 2.915 3.235 . 0 0 "[ . 1 . 2]" 1
351 1 27 GLU QG 1 28 GLN H 0.000 . 6.000 3.833 3.509 4.088 . 0 0 "[ . 1 . 2]" 1
352 1 28 GLN H 1 28 GLN HB2 0.000 . 3.500 3.521 2.682 3.572 0.072 4 0 "[ . 1 . 2]" 1
353 1 28 GLN H 1 28 GLN HB3 0.000 . 3.500 2.619 2.436 3.579 0.079 1 0 "[ . 1 . 2]" 1
354 1 28 GLN H 1 28 GLN HG2 0.000 . 3.500 1.995 1.832 2.182 . 0 0 "[ . 1 . 2]" 1
355 1 28 GLN H 1 28 GLN HG3 0.000 . 3.500 3.394 3.160 3.503 0.003 16 0 "[ . 1 . 2]" 1
356 1 28 GLN H 1 29 GLY H 0.000 . 5.000 2.660 2.614 2.883 . 0 0 "[ . 1 . 2]" 1
357 1 28 GLN HA 1 29 GLY H 0.000 . 3.500 3.387 3.298 3.507 0.007 1 0 "[ . 1 . 2]" 1
358 1 28 GLN HG2 1 29 GLY H 0.000 . 5.000 2.861 2.421 4.250 . 0 0 "[ . 1 . 2]" 1
359 1 28 GLN HG3 1 29 GLY H 0.000 . 5.000 3.370 2.781 4.791 . 0 0 "[ . 1 . 2]" 1
360 1 29 GLY H 1 29 GLY HA2 0.000 . 2.800 2.305 2.292 2.316 . 0 0 "[ . 1 . 2]" 1
361 1 29 GLY H 1 29 GLY HA3 0.000 . 2.800 2.737 2.707 2.824 0.024 1 0 "[ . 1 . 2]" 1
362 1 29 GLY H 1 30 SER H 0.000 . 5.000 4.617 4.502 4.645 . 0 0 "[ . 1 . 2]" 1
363 1 29 GLY HA2 1 30 SER H 0.000 . 2.800 2.684 2.471 2.816 0.016 14 0 "[ . 1 . 2]" 1
364 1 29 GLY HA3 1 30 SER H 0.000 . 2.800 2.462 2.342 2.709 . 0 0 "[ . 1 . 2]" 1
365 1 30 SER H 1 32 GLN QG 0.000 . 6.000 4.830 4.356 5.348 . 0 0 "[ . 1 . 2]" 1
366 1 30 SER HA 1 30 SER HB2 0.000 . 2.800 2.595 2.593 2.597 . 0 0 "[ . 1 . 2]" 1
367 1 30 SER HA 1 30 SER HB3 0.000 . 2.800 2.316 2.304 2.322 . 0 0 "[ . 1 . 2]" 1
368 1 30 SER HA 1 31 CYS H 0.000 . 2.800 2.355 2.258 2.414 . 0 0 "[ . 1 . 2]" 1
369 1 30 SER HB2 1 31 CYS H 0.000 . 3.500 2.516 2.414 2.701 . 0 0 "[ . 1 . 2]" 1
370 1 30 SER HB3 1 31 CYS H 0.000 . 3.500 3.563 3.526 3.625 0.125 1 0 "[ . 1 . 2]" 1
371 1 31 CYS H 1 31 CYS HB2 0.000 . 3.500 2.435 2.268 2.537 . 0 0 "[ . 1 . 2]" 1
372 1 31 CYS H 1 31 CYS HB3 0.000 . 3.500 3.571 3.539 3.588 0.088 3 0 "[ . 1 . 2]" 1
373 1 31 CYS H 1 32 GLN H 0.000 . 5.000 4.456 4.399 4.518 . 0 0 "[ . 1 . 2]" 1
374 1 31 CYS HA 1 32 GLN H 0.000 . 3.500 2.149 2.136 2.166 . 0 0 "[ . 1 . 2]" 1
375 1 31 CYS HA 1 32 GLN HB2 0.000 . 5.000 4.440 4.340 4.562 . 0 0 "[ . 1 . 2]" 1
376 1 31 CYS HB2 1 32 GLN H 0.000 . 5.000 4.305 4.183 4.367 . 0 0 "[ . 1 . 2]" 1
377 1 31 CYS HB3 1 32 GLN H 0.000 . 5.000 3.498 3.314 3.650 . 0 0 "[ . 1 . 2]" 1
378 1 32 GLN H 1 32 GLN HB2 0.000 . 3.500 2.761 2.662 2.872 . 0 0 "[ . 1 . 2]" 1
379 1 32 GLN HA 1 33 SER H 0.000 . 3.500 2.168 2.136 2.209 . 0 0 "[ . 1 . 2]" 1
380 1 32 GLN HA 1 34 THR MG 0.000 . 6.500 5.006 4.616 5.248 . 0 0 "[ . 1 . 2]" 1
381 1 32 GLN HB2 1 32 GLN HE22 0.000 . 5.000 4.286 3.790 4.648 . 0 0 "[ . 1 . 2]" 1
382 1 32 GLN HB2 1 33 SER H 0.000 . 5.000 4.254 3.982 4.415 . 0 0 "[ . 1 . 2]" 1
383 1 32 GLN HB2 1 34 THR MG 0.000 . 6.500 3.865 3.306 4.230 . 0 0 "[ . 1 . 2]" 1
384 1 32 GLN HB3 1 32 GLN HE22 0.000 . 5.000 4.602 4.306 4.915 . 0 0 "[ . 1 . 2]" 1
385 1 32 GLN HB3 1 33 SER H 0.000 . 3.500 3.219 2.930 3.503 0.003 4 0 "[ . 1 . 2]" 1
386 1 32 GLN QG 1 33 SER H 0.000 . 4.500 3.854 3.710 3.987 . 0 0 "[ . 1 . 2]" 1
387 1 32 GLN QG 1 34 THR MG 0.000 . 7.500 5.272 4.831 5.520 . 0 0 "[ . 1 . 2]" 1
388 1 33 SER H 1 33 SER HB2 0.000 . 3.500 3.539 3.526 3.569 0.069 12 0 "[ . 1 . 2]" 1
389 1 33 SER H 1 33 SER HB3 0.000 . 3.500 2.482 2.259 2.854 . 0 0 "[ . 1 . 2]" 1
390 1 33 SER H 1 34 THR MG 0.000 . 6.500 4.603 4.315 4.849 . 0 0 "[ . 1 . 2]" 1
391 1 33 SER HA 1 37 ALA MB 0.000 . 6.500 3.501 3.237 3.744 . 0 0 "[ . 1 . 2]" 1
392 1 33 SER QB 1 34 THR H 0.000 . 4.500 3.091 2.396 3.643 . 0 0 "[ . 1 . 2]" 1
393 1 33 SER QB 1 41 LYS QE 0.000 . 7.000 5.304 4.584 5.608 . 0 0 "[ . 1 . 2]" 1
394 1 34 THR H 1 34 THR HA 0.000 . 2.800 2.910 2.901 2.923 0.123 15 0 "[ . 1 . 2]" 1
395 1 34 THR H 1 37 ALA MB 0.000 . 6.500 2.386 2.042 2.643 . 0 0 "[ . 1 . 2]" 1
396 1 34 THR HA 1 35 ILE MD 0.000 . 6.500 4.169 3.545 5.198 . 0 0 "[ . 1 . 2]" 1
397 1 34 THR HA 1 35 ILE MG 0.000 . 6.500 5.455 5.408 5.518 . 0 0 "[ . 1 . 2]" 1
398 1 34 THR HB 1 35 ILE H 0.000 . 2.800 2.702 2.588 2.803 0.003 13 0 "[ . 1 . 2]" 1
399 1 34 THR MG 1 35 ILE H 0.000 . 5.000 3.843 3.588 4.050 . 0 0 "[ . 1 . 2]" 1
400 1 34 THR MG 1 36 SER H 0.000 . 6.500 4.364 4.212 4.537 . 0 0 "[ . 1 . 2]" 1
401 1 34 THR MG 1 37 ALA H 0.000 . 6.500 4.289 4.105 4.440 . 0 0 "[ . 1 . 2]" 1
402 1 34 THR O 1 37 ALA H 2.200 . 2.200 2.151 2.046 2.201 0.001 6 0 "[ . 1 . 2]" 1
403 1 34 THR O 1 37 ALA N 3.200 2.900 3.200 2.893 2.871 2.933 0.029 8 0 "[ . 1 . 2]" 1
404 1 35 ILE H 1 35 ILE HA 0.000 . 2.800 2.814 2.804 2.822 0.022 17 0 "[ . 1 . 2]" 1
405 1 35 ILE H 1 35 ILE HB 0.000 . 2.800 2.569 2.229 2.764 . 0 0 "[ . 1 . 2]" 1
406 1 35 ILE H 1 35 ILE HG12 0.000 . 3.500 3.014 2.186 3.460 . 0 0 "[ . 1 . 2]" 1
407 1 35 ILE H 1 35 ILE HG13 0.000 . 3.500 2.585 1.889 3.565 0.065 10 0 "[ . 1 . 2]" 1
408 1 35 ILE H 1 36 SER H 0.000 . 3.500 2.640 2.597 2.704 . 0 0 "[ . 1 . 2]" 1
409 1 35 ILE H 1 37 ALA H 0.000 . 5.000 3.940 3.823 4.019 . 0 0 "[ . 1 . 2]" 1
410 1 35 ILE HA 1 37 ALA H 0.000 . 5.000 3.866 3.652 3.958 . 0 0 "[ . 1 . 2]" 1
411 1 35 ILE HB 1 36 SER H 0.000 . 3.500 2.721 2.639 2.842 . 0 0 "[ . 1 . 2]" 1
412 1 35 ILE HB 1 37 ALA H 0.000 . 5.000 4.801 4.690 4.864 . 0 0 "[ . 1 . 2]" 1
413 1 35 ILE MD 1 36 SER H 0.000 . 6.500 3.925 3.320 4.798 . 0 0 "[ . 1 . 2]" 1
414 1 35 ILE MD 1 37 ALA H 0.000 . 6.500 5.310 5.256 5.364 . 0 0 "[ . 1 . 2]" 1
415 1 35 ILE MD 1 39 TRP HZ2 0.000 . 6.500 5.267 5.211 5.330 . 0 0 "[ . 1 . 2]" 1
416 1 35 ILE QG 1 36 SER H 0.000 . 6.000 4.053 3.937 4.262 . 0 0 "[ . 1 . 2]" 1
417 1 35 ILE MG 1 36 SER H 0.000 . 5.000 3.606 3.039 3.926 . 0 0 "[ . 1 . 2]" 1
418 1 35 ILE MG 1 36 SER HA 0.000 . 6.500 3.768 3.122 4.195 . 0 0 "[ . 1 . 2]" 1
419 1 35 ILE MG 1 37 ALA H 0.000 . 6.500 4.750 4.386 4.941 . 0 0 "[ . 1 . 2]" 1
420 1 35 ILE MG 1 37 ALA MB 0.000 . 8.000 5.355 5.179 5.449 . 0 0 "[ . 1 . 2]" 1
421 1 35 ILE MG 1 38 LEU H 0.000 . 6.500 4.152 4.062 4.297 . 0 0 "[ . 1 . 2]" 1
422 1 35 ILE MG 1 39 TRP HH2 0.000 . 6.500 2.850 2.604 3.366 . 0 0 "[ . 1 . 2]" 1
423 1 35 ILE MG 1 39 TRP HZ2 0.000 . 6.500 3.037 2.534 3.438 . 0 0 "[ . 1 . 2]" 1
424 1 35 ILE MG 1 39 TRP HZ3 0.000 . 6.500 4.270 4.025 4.797 . 0 0 "[ . 1 . 2]" 1
425 1 35 ILE O 1 38 LEU H 2.200 . 2.200 1.985 1.968 1.994 0.032 10 0 "[ . 1 . 2]" 1
426 1 35 ILE O 1 38 LEU N 3.200 2.900 3.200 2.891 2.878 2.929 0.022 18 0 "[ . 1 . 2]" 1
427 1 36 SER H 1 36 SER HB2 0.000 . 3.500 3.545 3.541 3.566 0.066 13 0 "[ . 1 . 2]" 1
428 1 36 SER H 1 36 SER HB3 0.000 . 3.500 2.317 2.304 2.466 . 0 0 "[ . 1 . 2]" 1
429 1 36 SER H 1 37 ALA H 0.000 . 3.500 2.531 2.501 2.568 . 0 0 "[ . 1 . 2]" 1
430 1 36 SER H 1 38 LEU H 0.000 . 5.000 4.043 3.980 4.230 . 0 0 "[ . 1 . 2]" 1
431 1 36 SER HA 1 37 ALA H 0.000 . 3.500 3.456 3.409 3.474 . 0 0 "[ . 1 . 2]" 1
432 1 36 SER HA 1 37 ALA MB 0.000 . 6.500 4.963 4.923 4.983 . 0 0 "[ . 1 . 2]" 1
433 1 36 SER HA 1 38 LEU H 0.000 . 5.000 3.510 3.449 3.565 . 0 0 "[ . 1 . 2]" 1
434 1 36 SER HA 1 39 TRP H 0.000 . 5.000 3.661 3.528 3.751 . 0 0 "[ . 1 . 2]" 1
435 1 36 SER HA 1 39 TRP HD1 0.000 . 5.000 3.586 3.468 3.725 . 0 0 "[ . 1 . 2]" 1
436 1 36 SER HA 1 39 TRP HE1 0.000 . 5.000 2.248 2.183 2.358 . 0 0 "[ . 1 . 2]" 1
437 1 36 SER QB 1 37 ALA MB 0.000 . 7.500 4.696 4.661 4.799 . 0 0 "[ . 1 . 2]" 1
438 1 36 SER QB 1 39 TRP HD1 0.000 . 6.000 3.208 2.804 3.365 . 0 0 "[ . 1 . 2]" 1
439 1 36 SER HB2 1 37 ALA H 0.000 . 5.000 4.100 3.955 4.229 . 0 0 "[ . 1 . 2]" 1
440 1 36 SER HB2 1 39 TRP HE1 0.000 . 5.000 2.716 2.290 2.935 . 0 0 "[ . 1 . 2]" 1
441 1 36 SER HB2 1 39 TRP HZ2 0.000 . 5.000 4.797 4.424 4.983 . 0 0 "[ . 1 . 2]" 1
442 1 36 SER HB3 1 37 ALA H 0.000 . 5.000 3.854 3.795 3.969 . 0 0 "[ . 1 . 2]" 1
443 1 36 SER HB3 1 39 TRP HE1 0.000 . 5.000 3.562 3.310 3.732 . 0 0 "[ . 1 . 2]" 1
444 1 36 SER HB3 1 39 TRP HZ2 0.000 . 5.000 4.721 4.360 4.976 . 0 0 "[ . 1 . 2]" 1
445 1 36 SER O 1 39 TRP H 2.200 . 2.200 2.212 2.202 2.232 0.032 7 0 "[ . 1 . 2]" 1
446 1 36 SER O 1 39 TRP N 3.200 2.900 3.200 3.079 3.025 3.131 . 0 0 "[ . 1 . 2]" 1
447 1 37 ALA H 1 37 ALA HA 0.000 . 2.800 2.827 2.819 2.837 0.037 10 0 "[ . 1 . 2]" 1
448 1 37 ALA H 1 38 LEU H 0.000 . 2.800 2.573 2.551 2.586 . 0 0 "[ . 1 . 2]" 1
449 1 37 ALA H 1 38 LEU HG 0.000 . 5.000 4.019 3.893 4.246 . 0 0 "[ . 1 . 2]" 1
450 1 37 ALA H 1 39 TRP H 0.000 . 5.000 4.431 4.387 4.458 . 0 0 "[ . 1 . 2]" 1
451 1 37 ALA HA 1 38 LEU H 0.000 . 3.500 3.397 3.382 3.414 . 0 0 "[ . 1 . 2]" 1
452 1 37 ALA HA 1 40 LYS QB 0.000 . 6.000 4.283 4.156 4.508 . 0 0 "[ . 1 . 2]" 1
453 1 37 ALA MB 1 40 LYS QE 0.000 . 7.500 3.384 2.481 4.587 . 0 0 "[ . 1 . 2]" 1
454 1 37 ALA O 1 40 LYS H 2.200 . 2.200 2.077 2.049 2.124 . 0 0 "[ . 1 . 2]" 1
455 1 37 ALA O 1 40 LYS N 3.200 2.900 3.200 2.886 2.879 2.899 0.021 3 0 "[ . 1 . 2]" 1
456 1 38 LEU H 1 38 LEU HA 0.000 . 2.800 2.813 2.805 2.815 0.015 4 0 "[ . 1 . 2]" 1
457 1 38 LEU H 1 38 LEU HB2 0.000 . 2.800 2.385 2.296 2.425 . 0 0 "[ . 1 . 2]" 1
458 1 38 LEU H 1 38 LEU HB3 0.000 . 3.500 3.555 3.538 3.560 0.060 17 0 "[ . 1 . 2]" 1
459 1 38 LEU H 1 38 LEU MD1 0.000 . 5.000 3.593 3.413 3.731 . 0 0 "[ . 1 . 2]" 1
460 1 38 LEU H 1 38 LEU MD2 0.000 . 5.000 3.355 3.174 3.600 . 0 0 "[ . 1 . 2]" 1
461 1 38 LEU H 1 39 TRP H 0.000 . 3.500 2.608 2.577 2.640 . 0 0 "[ . 1 . 2]" 1
462 1 38 LEU HA 1 38 LEU MD2 0.000 . 4.300 1.890 1.820 2.064 . 0 0 "[ . 1 . 2]" 1
463 1 38 LEU HA 1 39 TRP H 0.000 . 3.500 3.511 3.496 3.521 0.021 8 0 "[ . 1 . 2]" 1
464 1 38 LEU HA 1 39 TRP HE3 0.000 . 5.000 4.420 4.360 4.548 . 0 0 "[ . 1 . 2]" 1
465 1 38 LEU HB2 1 39 TRP H 0.000 . 3.500 2.719 2.626 2.814 . 0 0 "[ . 1 . 2]" 1
466 1 38 LEU HB2 1 39 TRP HE3 0.000 . 5.000 2.887 2.812 3.095 . 0 0 "[ . 1 . 2]" 1
467 1 38 LEU HB2 1 39 TRP HH2 0.000 . 5.000 3.508 3.446 3.669 . 0 0 "[ . 1 . 2]" 1
468 1 38 LEU HB3 1 39 TRP H 0.000 . 5.000 3.655 3.576 3.717 . 0 0 "[ . 1 . 2]" 1
469 1 38 LEU HB3 1 39 TRP HE3 0.000 . 5.000 3.055 2.965 3.151 . 0 0 "[ . 1 . 2]" 1
470 1 38 LEU HB3 1 39 TRP HH2 0.000 . 5.000 4.410 4.280 4.531 . 0 0 "[ . 1 . 2]" 1
471 1 38 LEU MD1 1 39 TRP H 0.000 . 6.500 4.628 4.489 4.754 . 0 0 "[ . 1 . 2]" 1
472 1 38 LEU MD1 1 39 TRP HE3 0.000 . 6.500 4.337 4.264 4.454 . 0 0 "[ . 1 . 2]" 1
473 1 38 LEU MD1 1 39 TRP HH2 0.000 . 6.500 2.907 2.717 3.235 . 0 0 "[ . 1 . 2]" 1
474 1 38 LEU MD1 1 39 TRP HZ3 0.000 . 6.500 2.908 2.729 3.097 . 0 0 "[ . 1 . 2]" 1
475 1 38 LEU MD2 1 39 TRP H 0.000 . 6.500 4.600 4.524 4.664 . 0 0 "[ . 1 . 2]" 1
476 1 38 LEU MD2 1 39 TRP HE3 0.000 . 6.500 4.870 4.771 4.934 . 0 0 "[ . 1 . 2]" 1
477 1 38 LEU HG 1 39 TRP HZ3 0.000 . 5.000 4.760 4.631 5.002 0.002 8 0 "[ . 1 . 2]" 1
478 1 38 LEU O 1 41 LYS H 2.200 . 2.200 2.170 2.097 2.205 0.005 4 0 "[ . 1 . 2]" 1
479 1 38 LEU O 1 41 LYS N 3.200 2.900 3.200 3.033 2.948 3.105 . 0 0 "[ . 1 . 2]" 1
480 1 39 TRP H 1 39 TRP HA 0.000 . 2.800 2.819 2.807 2.827 0.027 3 0 "[ . 1 . 2]" 1
481 1 39 TRP H 1 39 TRP HB2 0.000 . 3.500 2.878 2.855 2.906 . 0 0 "[ . 1 . 2]" 1
482 1 39 TRP H 1 39 TRP HB3 0.000 . 3.500 3.525 3.521 3.527 0.027 20 0 "[ . 1 . 2]" 1
483 1 39 TRP H 1 40 LYS H 0.000 . 5.000 2.551 2.527 2.597 . 0 0 "[ . 1 . 2]" 1
484 1 39 TRP HA 1 39 TRP HD1 0.000 . 5.000 4.937 4.931 4.950 . 0 0 "[ . 1 . 2]" 1
485 1 39 TRP HA 1 40 LYS H 0.000 . 3.500 3.422 3.407 3.450 . 0 0 "[ . 1 . 2]" 1
486 1 39 TRP HB2 1 39 TRP HD1 0.000 . 3.500 2.698 2.683 2.707 . 0 0 "[ . 1 . 2]" 1
487 1 39 TRP HB2 1 40 LYS H 0.000 . 5.000 3.093 2.985 3.169 . 0 0 "[ . 1 . 2]" 1
488 1 39 TRP HB3 1 39 TRP HD1 0.000 . 3.500 3.302 3.286 3.327 . 0 0 "[ . 1 . 2]" 1
489 1 39 TRP HB3 1 40 LYS H 0.000 . 5.000 4.222 4.163 4.265 . 0 0 "[ . 1 . 2]" 1
490 1 39 TRP HD1 1 40 LYS QD 0.000 . 6.000 5.150 4.876 5.318 . 0 0 "[ . 1 . 2]" 1
491 1 39 TRP HD1 1 40 LYS QG 0.000 . 6.000 4.938 4.851 4.976 . 0 0 "[ . 1 . 2]" 1
492 1 40 LYS H 1 40 LYS QD 0.000 . 6.000 3.863 3.789 3.962 . 0 0 "[ . 1 . 2]" 1
493 1 40 LYS H 1 40 LYS QG 0.000 . 4.500 1.929 1.860 2.063 . 0 0 "[ . 1 . 2]" 1
494 1 40 LYS H 1 41 LYS H 0.000 . 3.500 2.622 2.547 2.679 . 0 0 "[ . 1 . 2]" 1
495 1 40 LYS H 1 41 LYS QB 0.000 . 6.000 4.436 4.253 4.600 . 0 0 "[ . 1 . 2]" 1
496 1 40 LYS HA 1 41 LYS H 0.000 . 2.800 2.813 2.782 2.830 0.030 3 0 "[ . 1 . 2]" 1
497 1 40 LYS QB 1 41 LYS H 0.000 . 4.500 4.019 4.011 4.031 . 0 0 "[ . 1 . 2]" 1
498 1 40 LYS QB 1 41 LYS HA 0.000 . 6.000 5.011 4.925 5.054 . 0 0 "[ . 1 . 2]" 1
499 1 40 LYS QG 1 41 LYS H 0.000 . 6.000 3.795 3.741 3.841 . 0 0 "[ . 1 . 2]" 1
500 1 41 LYS H 1 41 LYS HA 0.000 . 2.800 2.676 2.653 2.717 . 0 0 "[ . 1 . 2]" 1
501 1 41 LYS H 1 41 LYS HB2 0.000 . 3.500 2.250 2.117 2.609 . 0 0 "[ . 1 . 2]" 1
502 1 41 LYS H 1 41 LYS HB3 0.000 . 3.500 3.096 2.473 3.524 0.024 11 0 "[ . 1 . 2]" 1
503 1 41 LYS H 1 41 LYS QE 0.000 . 6.000 4.701 4.003 5.302 . 0 0 "[ . 1 . 2]" 1
504 1 41 LYS H 1 41 LYS QG 0.000 . 4.500 3.653 2.868 4.042 . 0 0 "[ . 1 . 2]" 1
505 1 41 LYS H 1 42 CYS H 0.000 . 5.000 4.348 4.193 4.444 . 0 0 "[ . 1 . 2]" 1
506 1 41 LYS HA 1 42 CYS H 0.000 . 2.800 2.139 2.106 2.203 . 0 0 "[ . 1 . 2]" 1
507 1 41 LYS HA 1 42 CYS HB3 0.000 . 5.000 4.708 4.632 4.782 . 0 0 "[ . 1 . 2]" 1
508 1 41 LYS HB2 1 42 CYS H 0.000 . 5.000 4.510 4.346 4.603 . 0 0 "[ . 1 . 2]" 1
509 1 41 LYS HB3 1 42 CYS H 0.000 . 5.000 4.092 3.677 4.511 . 0 0 "[ . 1 . 2]" 1
510 1 41 LYS QG 1 42 CYS H 0.000 . 6.000 3.434 2.787 4.218 . 0 0 "[ . 1 . 2]" 1
511 1 42 CYS H 1 42 CYS HA 0.000 . 2.800 2.750 2.677 2.808 0.008 7 0 "[ . 1 . 2]" 1
512 1 42 CYS H 1 42 CYS HB2 0.000 . 2.800 2.263 2.227 2.313 . 0 0 "[ . 1 . 2]" 1
513 1 42 CYS H 1 42 CYS HB3 0.000 . 3.500 2.772 2.679 2.850 . 0 0 "[ . 1 . 2]" 1
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