NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
493089 |
2kng   |
16831 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kng
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 468
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 1.255
_Distance_constraint_stats_list.Viol_max 0.035
_Distance_constraint_stats_list.Viol_rms 0.0005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0314
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ALA 0.063 0.035 18 0 "[ . 1 . 2]"
1 23 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 VAL 0.063 0.035 18 0 "[ . 1 . 2]"
1 30 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 HIS 0.000 0.000 . 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 4 GLY QA 1 5 ARG HA 5.540 . 6.040 3.671 3.533 3.831 . 0 0 "[ . 1 . 2]" 1
2 1 5 ARG HA 1 6 GLY H 4.400 . 4.700 2.820 2.075 3.580 . 0 0 "[ . 1 . 2]" 1
3 1 5 ARG HA 1 7 ARG H 6.000 . 6.500 5.266 3.526 6.176 . 0 0 "[ . 1 . 2]" 1
4 1 7 ARG QB 1 9 ALA HA 6.730 . 7.230 5.448 4.218 6.055 . 0 0 "[ . 1 . 2]" 1
5 1 7 ARG QB 1 9 ALA MB 6.350 . 6.850 3.878 2.984 4.482 . 0 0 "[ . 1 . 2]" 1
6 1 8 GLY QA 1 9 ALA H 3.930 . 4.430 2.502 2.154 2.978 . 0 0 "[ . 1 . 2]" 1
7 1 8 GLY QA 1 10 ILE MD 5.670 . 6.170 2.104 1.953 2.148 . 0 0 "[ . 1 . 2]" 1
8 1 9 ALA H 1 9 ALA HA 2.920 . 3.420 2.268 2.121 2.588 . 0 0 "[ . 1 . 2]" 1
9 1 9 ALA HA 1 10 ILE H 2.800 . 3.300 2.391 2.180 2.850 . 0 0 "[ . 1 . 2]" 1
10 1 9 ALA HA 1 10 ILE HA 4.400 . 4.900 4.443 4.364 4.546 . 0 0 "[ . 1 . 2]" 1
11 1 9 ALA MB 1 10 ILE H 7.210 . 7.710 2.980 2.399 3.765 . 0 0 "[ . 1 . 2]" 1
12 1 10 ILE H 1 10 ILE HB 3.500 . 4.000 2.670 2.395 3.582 . 0 0 "[ . 1 . 2]" 1
13 1 10 ILE H 1 10 ILE QG 4.710 . 5.210 2.890 2.121 4.264 . 0 0 "[ . 1 . 2]" 1
14 1 10 ILE HA 1 10 ILE MG 3.500 . 4.000 2.464 2.270 3.041 . 0 0 "[ . 1 . 2]" 1
15 1 10 ILE HA 1 11 ASP H 2.600 . 3.100 2.240 2.116 2.863 . 0 0 "[ . 1 . 2]" 1
16 1 10 ILE HA 1 11 ASP HA 5.280 . 5.780 4.061 3.929 4.238 . 0 0 "[ . 1 . 2]" 1
17 1 10 ILE HA 1 11 ASP QB . . 8.060 3.832 3.539 4.214 . 0 0 "[ . 1 . 2]" 1
18 1 10 ILE HA 1 13 GLU QB 6.730 . 7.230 4.621 3.791 6.177 . 0 0 "[ . 1 . 2]" 1
19 1 10 ILE HB 1 11 ASP H 4.200 . 4.700 4.147 3.894 4.367 . 0 0 "[ . 1 . 2]" 1
20 1 10 ILE HB 1 11 ASP H 4.940 . 5.440 4.092 3.851 4.330 . 0 0 "[ . 1 . 2]" 1
21 1 10 ILE QG 1 11 ASP H 6.730 . 7.230 4.199 2.372 4.712 . 0 0 "[ . 1 . 2]" 1
22 1 10 ILE MG 1 11 ASP H 7.210 . 7.710 2.694 2.231 3.939 . 0 0 "[ . 1 . 2]" 1
23 1 10 ILE MG 1 11 ASP H 5.930 . 6.430 2.623 2.177 3.695 . 0 0 "[ . 1 . 2]" 1
24 1 10 ILE MG 1 11 ASP HA 7.210 . 7.710 3.896 3.535 4.544 . 0 0 "[ . 1 . 2]" 1
25 1 10 ILE MG 1 12 ARG QB 5.930 . 6.430 4.161 2.483 4.445 . 0 0 "[ . 1 . 2]" 1
26 1 10 ILE MG 1 13 GLU QB 5.930 . 6.430 2.832 2.018 4.403 . 0 0 "[ . 1 . 2]" 1
27 1 10 ILE MG 1 13 GLU QB 9.080 . 9.580 2.574 2.017 3.856 . 0 0 "[ . 1 . 2]" 1
28 1 10 ILE MG 1 15 SER H 7.210 . 7.710 4.349 2.358 6.010 . 0 0 "[ . 1 . 2]" 1
29 1 10 ILE MG 1 15 SER HA 6.350 . 6.850 4.800 3.355 6.255 . 0 0 "[ . 1 . 2]" 1
30 1 11 ASP H 1 13 GLU QB 4.710 . 5.210 4.115 3.676 4.264 . 0 0 "[ . 1 . 2]" 1
31 1 11 ASP H 1 13 GLU QB 4.950 . 5.450 3.827 3.560 3.993 . 0 0 "[ . 1 . 2]" 1
32 1 11 ASP HA 1 12 ARG H 3.930 . 4.430 3.160 2.236 3.544 . 0 0 "[ . 1 . 2]" 1
33 1 11 ASP HA 1 12 ARG QB 6.730 . 7.230 4.866 3.899 5.579 . 0 0 "[ . 1 . 2]" 1
34 1 11 ASP HA 1 12 ARG QB 8.490 . 8.990 4.177 3.748 4.920 . 0 0 "[ . 1 . 2]" 1
35 1 11 ASP HA 1 13 GLU QB 8.980 . 9.480 5.600 3.617 6.626 . 0 0 "[ . 1 . 2]" 1
36 1 11 ASP QB 1 12 ARG H 4.940 . 5.210 2.944 2.110 4.034 . 0 0 "[ . 1 . 2]" 1
37 1 12 ARG HA 1 14 GLN QG 6.730 . 7.230 5.133 3.625 6.096 . 0 0 "[ . 1 . 2]" 1
38 1 12 ARG HA 1 15 SER H 8.980 . 9.480 4.046 3.091 5.390 . 0 0 "[ . 1 . 2]" 1
39 1 12 ARG QB 1 12 ARG QD 3.280 . 3.780 2.260 2.123 2.413 . 0 0 "[ . 1 . 2]" 1
40 1 13 GLU H 1 13 GLU QB 2.920 . 3.420 2.296 2.109 2.610 . 0 0 "[ . 1 . 2]" 1
41 1 13 GLU H 1 13 GLU QG 4.710 . 5.210 3.303 2.116 4.072 . 0 0 "[ . 1 . 2]" 1
42 1 13 GLU HA 1 13 GLU QG 2.920 . 3.420 2.426 2.316 2.725 . 0 0 "[ . 1 . 2]" 1
43 1 13 GLU HA 1 14 GLN H 4.200 . 4.700 3.345 2.169 3.658 . 0 0 "[ . 1 . 2]" 1
44 1 13 GLU HA 1 16 ALA H 6.000 . 6.500 3.848 2.939 4.744 . 0 0 "[ . 1 . 2]" 1
45 1 13 GLU HA 1 16 ALA MB 7.210 . 7.710 3.303 2.225 5.411 . 0 0 "[ . 1 . 2]" 1
46 1 13 GLU QB 1 14 GLN H 3.530 . 4.030 2.275 2.051 2.440 . 0 0 "[ . 1 . 2]" 1
47 1 13 GLU QB 1 15 SER H 5.290 . 5.790 2.984 2.537 3.460 . 0 0 "[ . 1 . 2]" 1
48 1 13 GLU QB 1 16 ALA MB 8.000 . 8.500 3.007 2.192 3.358 . 0 0 "[ . 1 . 2]" 1
49 1 13 GLU QB 1 17 ALA H 8.090 . 8.590 4.013 3.505 4.234 . 0 0 "[ . 1 . 2]" 1
50 1 13 GLU QB 1 16 ALA H 3.680 . 4.180 2.214 2.126 2.364 . 0 0 "[ . 1 . 2]" 1
51 1 13 GLU QB 1 16 ALA MB 8.000 . 8.500 3.241 2.209 3.597 . 0 0 "[ . 1 . 2]" 1
52 1 13 GLU QG 1 15 SER H 7.560 . 8.060 3.448 2.120 4.297 . 0 0 "[ . 1 . 2]" 1
53 1 14 GLN H 1 14 GLN QB 2.920 . 3.420 2.445 2.206 2.603 . 0 0 "[ . 1 . 2]" 1
54 1 14 GLN H 1 15 SER H 4.200 . 4.700 2.741 2.390 2.916 . 0 0 "[ . 1 . 2]" 1
55 1 14 GLN HA 1 15 SER H 4.400 . 4.700 3.554 3.432 3.630 . 0 0 "[ . 1 . 2]" 1
56 1 14 GLN HA 1 16 ALA H 6.730 . 7.230 3.725 3.014 4.135 . 0 0 "[ . 1 . 2]" 1
57 1 14 GLN HA 1 17 ALA H 4.400 . 4.900 3.260 2.925 3.454 . 0 0 "[ . 1 . 2]" 1
58 1 14 GLN HA 1 17 ALA MB 3.120 . 3.620 2.495 2.160 2.663 . 0 0 "[ . 1 . 2]" 1
59 1 14 GLN QB 1 15 SER H 3.930 . 4.430 3.035 2.545 3.556 . 0 0 "[ . 1 . 2]" 1
60 1 14 GLN QG 1 16 ALA MB 7.470 . 7.970 3.849 3.063 4.294 . 0 0 "[ . 1 . 2]" 1
61 1 14 GLN QG 1 18 ILE MD 8.090 . 8.590 4.362 2.383 6.004 . 0 0 "[ . 1 . 2]" 1
62 1 15 SER H 1 16 ALA H . . 4.700 2.808 2.425 3.044 . 0 0 "[ . 1 . 2]" 1
63 1 15 SER H 1 16 ALA MB 8.090 . 8.590 4.073 3.795 4.244 . 0 0 "[ . 1 . 2]" 1
64 1 15 SER H 1 16 ALA MB 8.300 . 8.800 3.941 3.748 4.097 . 0 0 "[ . 1 . 2]" 1
65 1 15 SER HA 1 16 ALA H 5.040 . 5.540 2.716 2.383 3.145 . 0 0 "[ . 1 . 2]" 1
66 1 15 SER HA 1 18 ILE H 7.210 . 7.710 3.458 3.263 4.337 . 0 0 "[ . 1 . 2]" 1
67 1 15 SER HA 1 18 ILE MG 8.650 . 9.150 4.057 3.736 5.027 . 0 0 "[ . 1 . 2]" 1
68 1 15 SER HA 1 35 ILE MD 3.750 . 4.250 2.259 1.992 2.607 . 0 0 "[ . 1 . 2]" 1
69 1 15 SER HA 1 35 ILE MG 9.080 . 9.580 3.857 3.649 4.065 . 0 0 "[ . 1 . 2]" 1
70 1 15 SER HA 1 16 ALA H 4.940 . 5.440 3.164 3.070 3.364 . 0 0 "[ . 1 . 2]" 1
71 1 15 SER HA 1 17 ALA MB 5.540 . 6.040 2.819 2.527 3.959 . 0 0 "[ . 1 . 2]" 1
72 1 15 SER HA 1 18 ILE HB 4.400 . 4.900 2.838 2.534 4.037 . 0 0 "[ . 1 . 2]" 1
73 1 15 SER HA 1 18 ILE MD 5.280 . 5.780 2.987 2.296 4.404 . 0 0 "[ . 1 . 2]" 1
74 1 15 SER HA 1 19 ARG H 6.000 . 6.500 3.993 3.808 4.384 . 0 0 "[ . 1 . 2]" 1
75 1 15 SER HA 1 35 ILE MD 4.580 . 5.080 2.480 2.207 2.750 . 0 0 "[ . 1 . 2]" 1
76 1 15 SER HA 1 35 ILE QG 6.730 . 7.230 4.277 3.402 4.818 . 0 0 "[ . 1 . 2]" 1
77 1 15 SER QB 1 16 ALA H 4.940 . 5.440 2.848 2.417 3.473 . 0 0 "[ . 1 . 2]" 1
78 1 15 SER QB 1 16 ALA MB . . 7.480 3.738 3.558 4.003 . 0 0 "[ . 1 . 2]" 1
79 1 15 SER QB 1 18 ILE HB 6.730 . 7.230 4.549 4.185 5.877 . 0 0 "[ . 1 . 2]" 1
80 1 15 SER QB 1 18 ILE MD 8.090 . 8.590 4.514 3.812 5.813 . 0 0 "[ . 1 . 2]" 1
81 1 15 SER QB 1 35 ILE MD . . 6.960 2.577 2.122 3.440 . 0 0 "[ . 1 . 2]" 1
82 1 16 ALA H 1 16 ALA MB 3.360 . 3.860 2.198 2.178 2.316 . 0 0 "[ . 1 . 2]" 1
83 1 16 ALA H 1 17 ALA H 4.200 . 4.700 2.817 2.324 2.937 . 0 0 "[ . 1 . 2]" 1
84 1 16 ALA H 1 17 ALA H 3.140 . 3.640 2.507 2.240 2.583 . 0 0 "[ . 1 . 2]" 1
85 1 16 ALA H 1 17 ALA HA 4.200 . 4.700 3.192 3.119 3.292 . 0 0 "[ . 1 . 2]" 1
86 1 16 ALA HA 1 17 ALA H 4.400 . 4.700 3.603 3.575 3.629 . 0 0 "[ . 1 . 2]" 1
87 1 16 ALA HA 1 19 ARG H 4.400 . 4.900 3.456 3.082 3.754 . 0 0 "[ . 1 . 2]" 1
88 1 16 ALA HA 1 19 ARG QB 2.920 . 3.420 2.491 2.287 2.631 . 0 0 "[ . 1 . 2]" 1
89 1 16 ALA HA 1 19 ARG QD 6.730 . 7.230 3.765 2.197 5.181 . 0 0 "[ . 1 . 2]" 1
90 1 16 ALA MB 1 20 GLU H 5.810 . 6.310 3.987 3.930 4.058 . 0 0 "[ . 1 . 2]" 1
91 1 16 ALA MB 1 19 ARG H 5.930 . 6.430 4.164 4.033 4.210 . 0 0 "[ . 1 . 2]" 1
92 1 17 ALA H 1 18 ILE H 4.200 . 4.700 2.826 2.655 2.935 . 0 0 "[ . 1 . 2]" 1
93 1 17 ALA HA 1 18 ILE H 4.200 . 4.700 3.606 3.578 3.622 . 0 0 "[ . 1 . 2]" 1
94 1 17 ALA HA 1 19 ARG H 4.940 . 5.440 3.676 3.587 3.859 . 0 0 "[ . 1 . 2]" 1
95 1 17 ALA HA 1 20 GLU QG 3.680 . 4.180 2.455 2.293 2.685 . 0 0 "[ . 1 . 2]" 1
96 1 17 ALA HA 1 20 GLU QB 3.930 . 4.430 2.808 2.574 3.066 . 0 0 "[ . 1 . 2]" 1
97 1 17 ALA HA 1 20 GLU QG 6.730 . 7.230 4.623 3.830 5.093 . 0 0 "[ . 1 . 2]" 1
98 1 17 ALA MB 1 18 ILE H 3.530 . 4.030 2.231 2.190 2.276 . 0 0 "[ . 1 . 2]" 1
99 1 17 ALA MB 1 43 TYR QE 5.930 . 6.430 3.667 2.986 4.343 . 0 0 "[ . 1 . 2]" 1
100 1 18 ILE H 1 18 ILE HB 3.500 . 4.000 2.441 2.375 2.511 . 0 0 "[ . 1 . 2]" 1
101 1 18 ILE H 1 18 ILE MD 5.040 . 5.540 3.526 3.311 3.759 . 0 0 "[ . 1 . 2]" 1
102 1 18 ILE H 1 18 ILE QG . . 3.640 2.288 2.173 2.371 . 0 0 "[ . 1 . 2]" 1
103 1 18 ILE H 1 19 ARG H 2.800 . 3.300 2.730 2.522 2.802 . 0 0 "[ . 1 . 2]" 1
104 1 18 ILE H 1 19 ARG H 3.140 . 3.640 2.493 2.365 2.545 . 0 0 "[ . 1 . 2]" 1
105 1 18 ILE H 1 19 ARG HA 4.940 . 5.440 3.562 3.538 3.576 . 0 0 "[ . 1 . 2]" 1
106 1 18 ILE HA 1 18 ILE MG 3.120 . 3.620 2.480 2.426 2.523 . 0 0 "[ . 1 . 2]" 1
107 1 18 ILE HA 1 19 ARG H 6.000 . 6.500 3.595 3.550 3.615 . 0 0 "[ . 1 . 2]" 1
108 1 18 ILE HA 1 19 ARG H 4.940 . 5.440 3.162 3.024 3.280 . 0 0 "[ . 1 . 2]" 1
109 1 18 ILE HA 1 21 TRP H 5.040 . 5.540 3.403 3.229 3.693 . 0 0 "[ . 1 . 2]" 1
110 1 18 ILE HA 1 21 TRP QB . . 4.430 2.424 2.238 2.694 . 0 0 "[ . 1 . 2]" 1
111 1 18 ILE HA 1 43 TYR QD 4.940 . 5.440 3.228 2.642 3.626 . 0 0 "[ . 1 . 2]" 1
112 1 18 ILE HA 1 43 TYR QE 4.940 . 5.440 3.829 2.973 4.361 . 0 0 "[ . 1 . 2]" 1
113 1 18 ILE HB 1 19 ARG H 4.400 . 4.700 2.779 2.610 2.968 . 0 0 "[ . 1 . 2]" 1
114 1 18 ILE HB 1 35 ILE MD 4.200 . 4.700 2.484 2.192 2.846 . 0 0 "[ . 1 . 2]" 1
115 1 18 ILE MD 1 35 ILE MD 4.210 . 4.710 2.530 2.369 2.614 . 0 0 "[ . 1 . 2]" 1
116 1 18 ILE MD 1 40 ILE HA 7.210 . 7.710 2.657 2.323 3.276 . 0 0 "[ . 1 . 2]" 1
117 1 18 ILE MD 1 40 ILE QG 5.930 . 6.430 2.231 2.113 2.522 . 0 0 "[ . 1 . 2]" 1
118 1 18 ILE MD 1 43 TYR QD 5.930 . 6.430 3.100 2.768 3.763 . 0 0 "[ . 1 . 2]" 1
119 1 18 ILE MD 1 43 TYR QE 8.090 . 8.590 3.486 3.132 4.106 . 0 0 "[ . 1 . 2]" 1
120 1 18 ILE MG 1 19 ARG H 7.210 . 7.710 3.429 3.316 3.627 . 0 0 "[ . 1 . 2]" 1
121 1 18 ILE MG 1 19 ARG HA 5.280 . 5.780 3.637 3.512 3.758 . 0 0 "[ . 1 . 2]" 1
122 1 18 ILE MG 1 21 TRP QB 9.080 . 9.580 3.505 3.299 3.745 . 0 0 "[ . 1 . 2]" 1
123 1 18 ILE MG 1 21 TRP HE3 7.210 . 7.710 3.168 2.880 3.532 . 0 0 "[ . 1 . 2]" 1
124 1 18 ILE MG 1 22 ALA H 7.210 . 7.710 3.977 3.840 4.138 . 0 0 "[ . 1 . 2]" 1
125 1 18 ILE MG 1 22 ALA MB 6.350 . 6.850 3.253 3.117 3.387 . 0 0 "[ . 1 . 2]" 1
126 1 18 ILE MG 1 35 ILE MG 3.750 . 4.250 2.190 2.087 2.521 . 0 0 "[ . 1 . 2]" 1
127 1 18 ILE MG 1 40 ILE HA . . 4.700 2.646 2.388 3.008 . 0 0 "[ . 1 . 2]" 1
128 1 18 ILE MG 1 43 TYR H 7.210 . 7.710 3.998 3.707 4.412 . 0 0 "[ . 1 . 2]" 1
129 1 18 ILE MG 1 43 TYR QB 5.930 . 6.430 2.378 2.187 2.698 . 0 0 "[ . 1 . 2]" 1
130 1 18 ILE MG 1 43 TYR QD 5.930 . 6.430 3.563 3.152 3.775 . 0 0 "[ . 1 . 2]" 1
131 1 18 ILE MG 1 43 TYR QE 8.090 . 8.590 4.741 4.398 5.060 . 0 0 "[ . 1 . 2]" 1
132 1 19 ARG H 1 19 ARG QB 2.920 . 3.420 2.253 2.165 2.561 . 0 0 "[ . 1 . 2]" 1
133 1 19 ARG H 1 22 ALA MB 7.210 . 7.710 4.648 4.560 4.710 . 0 0 "[ . 1 . 2]" 1
134 1 19 ARG H 1 29 VAL QG 8.650 . 9.150 3.871 3.717 4.144 . 0 0 "[ . 1 . 2]" 1
135 1 19 ARG H 1 35 ILE MD 7.850 . 8.350 2.796 2.508 3.142 . 0 0 "[ . 1 . 2]" 1
136 1 19 ARG HA 1 20 GLU H 6.000 . 6.500 3.614 3.586 3.629 . 0 0 "[ . 1 . 2]" 1
137 1 19 ARG HA 1 21 TRP H 6.000 . 6.500 4.762 4.667 4.903 . 0 0 "[ . 1 . 2]" 1
138 1 19 ARG HA 1 22 ALA H 4.400 . 4.900 3.549 3.396 3.722 . 0 0 "[ . 1 . 2]" 1
139 1 19 ARG HA 1 22 ALA MB 3.120 . 3.620 2.594 2.501 2.627 . 0 0 "[ . 1 . 2]" 1
140 1 19 ARG HA 1 23 ARG H 6.000 . 6.500 3.960 3.822 4.129 . 0 0 "[ . 1 . 2]" 1
141 1 19 ARG HA 1 23 ARG H 7.210 . 7.710 3.905 3.778 4.055 . 0 0 "[ . 1 . 2]" 1
142 1 19 ARG HA 1 29 VAL HA 6.000 . 6.500 5.902 5.738 6.072 . 0 0 "[ . 1 . 2]" 1
143 1 19 ARG HA 1 29 VAL QG 8.090 . 8.590 2.210 2.066 2.662 . 0 0 "[ . 1 . 2]" 1
144 1 19 ARG HA 1 35 ILE MD 7.210 . 7.710 3.233 2.811 4.032 . 0 0 "[ . 1 . 2]" 1
145 1 19 ARG HA 1 35 ILE MD 5.750 . 6.250 3.161 2.754 3.883 . 0 0 "[ . 1 . 2]" 1
146 1 19 ARG QB 1 19 ARG QD 3.280 . 3.780 2.312 2.108 2.603 . 0 0 "[ . 1 . 2]" 1
147 1 19 ARG QB 1 20 GLU H 4.940 . 5.210 2.499 2.311 2.751 . 0 0 "[ . 1 . 2]" 1
148 1 19 ARG QB 1 29 VAL QG 6.660 . 7.160 3.054 2.550 4.036 . 0 0 "[ . 1 . 2]" 1
149 1 19 ARG QB 1 35 ILE MD 6.460 . 6.960 2.553 2.051 3.720 . 0 0 "[ . 1 . 2]" 1
150 1 19 ARG QD 1 31 THR HA 4.940 . 5.440 3.016 2.372 4.407 . 0 0 "[ . 1 . 2]" 1
151 1 19 ARG QG 1 29 VAL QG 6.660 . 7.160 2.225 1.979 3.262 . 0 0 "[ . 1 . 2]" 1
152 1 20 GLU H 1 20 GLU HA 2.600 . 3.100 2.790 2.780 2.803 . 0 0 "[ . 1 . 2]" 1
153 1 20 GLU H 1 20 GLU QB 3.140 . 3.640 2.230 2.131 2.368 . 0 0 "[ . 1 . 2]" 1
154 1 20 GLU H 1 22 ALA MB 8.090 . 8.590 3.595 3.410 3.722 . 0 0 "[ . 1 . 2]" 1
155 1 20 GLU HA 1 20 GLU QG 2.920 . 3.420 2.468 2.309 2.708 . 0 0 "[ . 1 . 2]" 1
156 1 20 GLU HA 1 21 TRP H 4.200 . 4.700 3.625 3.568 3.643 . 0 0 "[ . 1 . 2]" 1
157 1 20 GLU HA 1 22 ALA H 6.000 . 6.500 4.554 4.423 4.636 . 0 0 "[ . 1 . 2]" 1
158 1 20 GLU HA 1 23 ARG H 4.400 . 4.900 3.435 3.309 3.572 . 0 0 "[ . 1 . 2]" 1
159 1 20 GLU HA 1 23 ARG QB 2.920 . 3.420 2.531 2.322 2.628 . 0 0 "[ . 1 . 2]" 1
160 1 20 GLU HA 1 23 ARG QD 4.940 . 5.440 3.537 2.686 4.257 . 0 0 "[ . 1 . 2]" 1
161 1 20 GLU HA 1 24 ARG H 6.000 . 6.500 3.938 3.754 4.253 . 0 0 "[ . 1 . 2]" 1
162 1 20 GLU HA 1 24 ARG QG 3.280 . 3.780 2.356 2.299 2.472 . 0 0 "[ . 1 . 2]" 1
163 1 20 GLU HA 1 24 ARG QG 3.680 . 4.180 2.289 2.238 2.345 . 0 0 "[ . 1 . 2]" 1
164 1 20 GLU QB 1 21 TRP H 4.710 . 5.210 2.588 2.425 2.784 . 0 0 "[ . 1 . 2]" 1
165 1 20 GLU QB 1 21 TRP HA 6.730 . 7.230 4.226 4.005 4.395 . 0 0 "[ . 1 . 2]" 1
166 1 20 GLU QG 1 21 TRP H 4.940 . 5.440 3.878 3.386 4.309 . 0 0 "[ . 1 . 2]" 1
167 1 20 GLU QG 1 21 TRP H 5.290 . 5.790 3.832 3.372 4.226 . 0 0 "[ . 1 . 2]" 1
168 1 20 GLU QG 1 21 TRP HA 7.560 . 8.060 4.035 3.519 4.792 . 0 0 "[ . 1 . 2]" 1
169 1 21 TRP H 1 21 TRP HA 2.600 . 3.100 2.771 2.754 2.815 . 0 0 "[ . 1 . 2]" 1
170 1 21 TRP H 1 21 TRP QB 2.920 . 3.420 2.197 2.152 2.226 . 0 0 "[ . 1 . 2]" 1
171 1 21 TRP H 1 21 TRP HE3 6.000 . 6.500 4.671 4.584 4.769 . 0 0 "[ . 1 . 2]" 1
172 1 21 TRP H 1 22 ALA H 4.200 . 4.700 2.928 2.782 2.974 . 0 0 "[ . 1 . 2]" 1
173 1 21 TRP H 1 22 ALA MB 7.210 . 7.710 4.508 4.350 4.586 . 0 0 "[ . 1 . 2]" 1
174 1 21 TRP H 1 43 TYR QE 6.730 . 7.230 5.010 4.154 5.647 . 0 0 "[ . 1 . 2]" 1
175 1 21 TRP HA 1 22 ALA H 4.400 . 4.900 3.605 3.586 3.620 . 0 0 "[ . 1 . 2]" 1
176 1 21 TRP HA 1 22 ALA MB 7.850 . 8.350 3.888 3.635 4.172 . 0 0 "[ . 1 . 2]" 1
177 1 21 TRP HA 1 24 ARG H . . 4.700 3.614 3.512 3.785 . 0 0 "[ . 1 . 2]" 1
178 1 21 TRP HA 1 24 ARG QB 4.410 . 4.910 2.653 2.477 3.066 . 0 0 "[ . 1 . 2]" 1
179 1 21 TRP HA 1 24 ARG QD 4.940 . 5.440 3.113 2.620 4.221 . 0 0 "[ . 1 . 2]" 1
180 1 21 TRP HA 1 25 ASN QD 5.540 . 6.040 3.227 2.922 4.590 . 0 0 "[ . 1 . 2]" 1
181 1 21 TRP QB 1 22 ALA H 4.940 . 5.210 2.541 2.487 2.580 . 0 0 "[ . 1 . 2]" 1
182 1 21 TRP QB 1 23 ARG H 7.210 . 7.710 3.505 3.476 3.525 . 0 0 "[ . 1 . 2]" 1
183 1 21 TRP QB 1 43 TYR H 7.210 . 7.710 3.785 3.746 3.845 . 0 0 "[ . 1 . 2]" 1
184 1 21 TRP QB 1 43 TYR QD 5.540 . 6.040 2.646 2.304 3.027 . 0 0 "[ . 1 . 2]" 1
185 1 21 TRP QB 1 43 TYR QE 5.540 . 6.040 3.019 2.406 3.426 . 0 0 "[ . 1 . 2]" 1
186 1 21 TRP HE1 1 25 ASN QD 5.290 . 5.790 2.902 2.752 3.374 . 0 0 "[ . 1 . 2]" 1
187 1 21 TRP HE1 1 46 ALA MB 4.200 . 4.700 2.610 2.173 3.243 . 0 0 "[ . 1 . 2]" 1
188 1 21 TRP HE3 1 22 ALA H 6.000 . 6.500 2.742 2.642 3.025 . 0 0 "[ . 1 . 2]" 1
189 1 21 TRP HE3 1 22 ALA HA 3.500 . 4.000 3.049 2.832 3.343 . 0 0 "[ . 1 . 2]" 1
190 1 21 TRP HE3 1 22 ALA MB 4.200 . 4.700 2.613 2.379 2.971 . 0 0 "[ . 1 . 2]" 1
191 1 21 TRP HE3 1 39 VAL QG 4.720 . 5.220 3.104 2.871 3.295 . 0 0 "[ . 1 . 2]" 1
192 1 21 TRP HE3 1 43 TYR QB 6.730 . 7.230 2.976 2.780 3.455 . 0 0 "[ . 1 . 2]" 1
193 1 21 TRP HH2 1 39 VAL QG 8.090 . 8.590 4.220 3.916 4.553 . 0 0 "[ . 1 . 2]" 1
194 1 21 TRP HH2 1 42 ALA MB 4.200 . 4.700 2.222 2.163 2.470 . 0 0 "[ . 1 . 2]" 1
195 1 21 TRP HH2 1 46 ALA MB 5.280 . 5.780 3.777 3.306 4.418 . 0 0 "[ . 1 . 2]" 1
196 1 21 TRP HZ2 1 25 ASN QB . . 3.780 2.361 2.299 2.603 . 0 0 "[ . 1 . 2]" 1
197 1 21 TRP HZ2 1 25 ASN QD 5.290 . 5.790 3.868 2.902 4.411 . 0 0 "[ . 1 . 2]" 1
198 1 21 TRP HZ2 1 42 ALA MB 5.930 . 6.430 3.815 3.660 4.049 . 0 0 "[ . 1 . 2]" 1
199 1 21 TRP HZ2 1 46 ALA MB 3.120 . 3.620 2.263 2.136 2.582 . 0 0 "[ . 1 . 2]" 1
200 1 21 TRP HZ3 1 22 ALA HA 4.400 . 4.900 3.635 3.228 4.217 . 0 0 "[ . 1 . 2]" 1
201 1 21 TRP HZ3 1 22 ALA MB 5.280 . 5.780 3.332 2.975 3.903 . 0 0 "[ . 1 . 2]" 1
202 1 21 TRP HZ3 1 39 VAL HA 6.000 . 6.500 3.694 3.591 3.834 . 0 0 "[ . 1 . 2]" 1
203 1 21 TRP HZ3 1 39 VAL QG 3.500 . 4.000 2.406 2.185 2.632 . 0 0 "[ . 1 . 2]" 1
204 1 21 TRP HZ3 1 42 ALA MB 5.280 . 5.780 2.589 2.416 2.796 . 0 0 "[ . 1 . 2]" 1
205 1 21 TRP HZ3 1 43 TYR H 6.000 . 6.500 3.551 3.130 4.306 . 0 0 "[ . 1 . 2]" 1
206 1 22 ALA H 1 22 ALA MB 3.120 . 3.620 2.183 2.164 2.203 . 0 0 "[ . 1 . 2]" 1
207 1 22 ALA H 1 23 ARG H 4.200 . 4.700 2.818 2.758 2.851 . 0 0 "[ . 1 . 2]" 1
208 1 22 ALA HA 1 23 ARG H 4.400 . 4.900 3.593 3.567 3.612 . 0 0 "[ . 1 . 2]" 1
209 1 22 ALA HA 1 24 ARG H 6.000 . 6.500 4.581 4.337 4.676 . 0 0 "[ . 1 . 2]" 1
210 1 22 ALA HA 1 25 ASN H 4.400 . 4.900 3.473 3.267 3.614 . 0 0 "[ . 1 . 2]" 1
211 1 22 ALA HA 1 25 ASN QB 4.940 . 5.440 2.968 2.638 4.411 . 0 0 "[ . 1 . 2]" 1
212 1 22 ALA HA 1 25 ASN QD 4.200 . 4.700 3.078 2.539 3.577 . 0 0 "[ . 1 . 2]" 1
213 1 22 ALA HA 1 27 HIS H 6.000 . 6.500 3.448 3.077 3.679 . 0 0 "[ . 1 . 2]" 1
214 1 22 ALA HA 1 27 HIS QB . . 5.440 2.614 2.417 2.910 . 0 0 "[ . 1 . 2]" 1
215 1 22 ALA HA 1 39 VAL QG 8.090 . 8.590 3.680 3.280 3.938 . 0 0 "[ . 1 . 2]" 1
216 1 22 ALA MB 1 23 ARG H 3.120 . 3.620 2.558 2.483 2.628 . 0 0 "[ . 1 . 2]" 1
217 1 22 ALA MB 1 27 HIS QB . . 5.220 2.419 2.253 2.603 . 0 0 "[ . 1 . 2]" 1
218 1 22 ALA MB 1 27 HIS HD2 9.610 . 10.110 3.804 3.251 5.787 . 0 0 "[ . 1 . 2]" 1
219 1 22 ALA MB 1 29 VAL HB 4.200 . 4.700 2.623 2.272 3.609 . 0 0 "[ . 1 . 2]" 1
220 1 22 ALA MB 1 29 VAL QG . . 4.710 2.127 1.765 2.355 0.035 18 0 "[ . 1 . 2]" 1
221 1 22 ALA MB 1 39 VAL QG 4.210 . 4.710 2.160 2.005 2.388 . 0 0 "[ . 1 . 2]" 1
222 1 23 ARG H 1 23 ARG QB 2.920 . 3.420 2.219 2.145 2.350 . 0 0 "[ . 1 . 2]" 1
223 1 23 ARG H 1 24 ARG H 4.200 . 4.700 2.816 2.632 2.891 . 0 0 "[ . 1 . 2]" 1
224 1 23 ARG H 1 24 ARG HA 6.000 . 6.500 5.485 5.328 5.536 . 0 0 "[ . 1 . 2]" 1
225 1 23 ARG H 1 24 ARG QG 6.730 . 7.230 4.852 4.583 6.121 . 0 0 "[ . 1 . 2]" 1
226 1 23 ARG H 1 25 ASN H 6.000 . 6.500 4.165 3.966 4.271 . 0 0 "[ . 1 . 2]" 1
227 1 23 ARG HA 1 23 ARG QG 2.920 . 3.420 2.421 2.348 2.603 . 0 0 "[ . 1 . 2]" 1
228 1 23 ARG HA 1 24 ARG H 4.400 . 4.900 3.579 3.556 3.591 . 0 0 "[ . 1 . 2]" 1
229 1 23 ARG HA 1 25 ASN H 6.000 . 6.500 4.339 4.226 4.498 . 0 0 "[ . 1 . 2]" 1
230 1 23 ARG HA 1 26 GLY H 6.000 . 6.500 3.564 3.402 4.049 . 0 0 "[ . 1 . 2]" 1
231 1 23 ARG HA 1 27 HIS H 4.400 . 4.900 4.031 3.713 4.413 . 0 0 "[ . 1 . 2]" 1
232 1 23 ARG HA 1 27 HIS HA 6.730 . 7.230 5.645 4.940 6.023 . 0 0 "[ . 1 . 2]" 1
233 1 23 ARG HA 1 29 VAL HA 5.280 . 5.780 4.242 4.030 4.406 . 0 0 "[ . 1 . 2]" 1
234 1 23 ARG HA 1 29 VAL QG 7.120 . 7.620 3.301 2.959 3.626 . 0 0 "[ . 1 . 2]" 1
235 1 23 ARG QB 1 23 ARG QD 3.280 . 3.780 2.247 2.060 2.525 . 0 0 "[ . 1 . 2]" 1
236 1 23 ARG QB 1 24 ARG H 3.930 . 4.430 2.556 2.466 2.677 . 0 0 "[ . 1 . 2]" 1
237 1 24 ARG H 1 24 ARG QB 2.920 . 3.420 2.332 2.142 2.392 . 0 0 "[ . 1 . 2]" 1
238 1 24 ARG H 1 24 ARG QB 3.530 . 4.030 2.131 2.110 2.149 . 0 0 "[ . 1 . 2]" 1
239 1 24 ARG H 1 25 ASN H 4.200 . 4.700 2.732 2.599 2.800 . 0 0 "[ . 1 . 2]" 1
240 1 24 ARG H 1 25 ASN QD 7.560 . 8.060 4.237 3.799 5.669 . 0 0 "[ . 1 . 2]" 1
241 1 24 ARG HA 1 24 ARG QG 2.920 . 3.420 2.371 2.316 2.473 . 0 0 "[ . 1 . 2]" 1
242 1 24 ARG HA 1 25 ASN H 4.400 . 4.700 3.522 3.435 3.577 . 0 0 "[ . 1 . 2]" 1
243 1 24 ARG HA 1 26 GLY H 6.000 . 6.500 3.943 3.611 4.447 . 0 0 "[ . 1 . 2]" 1
244 1 24 ARG QB 1 25 ASN H 4.710 . 5.210 2.865 2.640 3.166 . 0 0 "[ . 1 . 2]" 1
245 1 24 ARG QB 1 25 ASN QD 6.980 . 7.170 3.082 2.689 4.879 . 0 0 "[ . 1 . 2]" 1
246 1 25 ASN H 1 25 ASN QD 5.290 . 5.790 2.648 2.442 3.805 . 0 0 "[ . 1 . 2]" 1
247 1 25 ASN H 1 26 GLY H 4.200 . 4.700 2.599 2.536 2.687 . 0 0 "[ . 1 . 2]" 1
248 1 25 ASN H 1 27 HIS H 6.000 . 6.500 3.789 3.625 4.017 . 0 0 "[ . 1 . 2]" 1
249 1 25 ASN HA 1 26 GLY H 4.400 . 4.700 3.303 3.180 3.390 . 0 0 "[ . 1 . 2]" 1
250 1 26 GLY H 1 27 HIS H 4.200 . 4.700 2.694 2.534 2.850 . 0 0 "[ . 1 . 2]" 1
251 1 26 GLY QA 1 27 HIS H 4.940 . 5.440 2.895 2.872 2.947 . 0 0 "[ . 1 . 2]" 1
252 1 27 HIS HA 1 29 VAL QG 9.080 . 9.580 3.722 3.164 3.874 . 0 0 "[ . 1 . 2]" 1
253 1 27 HIS QB 1 39 VAL QG 7.470 . 7.970 2.620 2.097 3.119 . 0 0 "[ . 1 . 2]" 1
254 1 27 HIS QB 1 39 VAL QG 8.000 . 8.500 2.538 2.080 2.889 . 0 0 "[ . 1 . 2]" 1
255 1 27 HIS QB 1 39 VAL QG 5.300 . 5.800 2.871 2.104 3.326 . 0 0 "[ . 1 . 2]" 1
256 1 27 HIS HE1 1 42 ALA MB 7.210 . 7.710 4.916 3.372 6.005 . 0 0 "[ . 1 . 2]" 1
257 1 28 ASN HA 1 29 VAL H 2.600 . 3.100 2.182 2.133 2.233 . 0 0 "[ . 1 . 2]" 1
258 1 28 ASN QB 1 29 VAL H 6.730 . 7.230 3.676 2.898 4.003 . 0 0 "[ . 1 . 2]" 1
259 1 29 VAL HA 1 29 VAL HB 2.600 . 3.100 2.491 2.434 2.588 . 0 0 "[ . 1 . 2]" 1
260 1 29 VAL HA 1 30 SER H 2.600 . 3.100 2.264 2.164 2.374 . 0 0 "[ . 1 . 2]" 1
261 1 29 VAL HA 1 30 SER HA 4.400 . 4.900 4.398 4.273 4.444 . 0 0 "[ . 1 . 2]" 1
262 1 29 VAL HA 1 30 SER QB 4.940 . 5.440 4.259 4.041 4.429 . 0 0 "[ . 1 . 2]" 1
263 1 29 VAL HB 1 30 SER H . . 4.700 3.984 2.826 4.157 . 0 0 "[ . 1 . 2]" 1
264 1 29 VAL HB 1 35 ILE MG 3.930 . 4.430 2.340 2.093 2.719 . 0 0 "[ . 1 . 2]" 1
265 1 29 VAL QG 1 30 SER H 5.930 . 6.160 2.423 2.129 3.358 . 0 0 "[ . 1 . 2]" 1
266 1 29 VAL QG 1 35 ILE HA 5.670 . 6.170 2.516 2.126 3.004 . 0 0 "[ . 1 . 2]" 1
267 1 29 VAL QG 1 36 PRO QD 9.080 . 9.580 2.672 2.232 3.201 . 0 0 "[ . 1 . 2]" 1
268 1 30 SER HA 1 31 THR H 4.400 . 4.700 2.323 2.187 3.453 . 0 0 "[ . 1 . 2]" 1
269 1 30 SER HA 1 31 THR MG 7.210 . 7.710 3.786 3.539 4.345 . 0 0 "[ . 1 . 2]" 1
270 1 30 SER QB 1 32 ARG H 7.210 . 7.710 3.016 2.629 3.364 . 0 0 "[ . 1 . 2]" 1
271 1 30 SER QB 1 32 ARG H 6.730 . 7.230 3.369 2.722 4.117 . 0 0 "[ . 1 . 2]" 1
272 1 30 SER QB 1 36 PRO QD 5.540 . 6.040 3.672 2.245 4.413 . 0 0 "[ . 1 . 2]" 1
273 1 31 THR HA 1 31 THR HB 2.600 . 3.100 2.504 2.397 2.547 . 0 0 "[ . 1 . 2]" 1
274 1 31 THR HA 1 31 THR MG 3.120 . 3.620 2.331 2.298 2.360 . 0 0 "[ . 1 . 2]" 1
275 1 31 THR HA 1 32 ARG H 4.400 . 4.900 3.457 2.890 3.593 . 0 0 "[ . 1 . 2]" 1
276 1 31 THR HB 1 32 ARG H 6.000 . 6.500 3.867 3.142 4.518 . 0 0 "[ . 1 . 2]" 1
277 1 31 THR HB 1 32 ARG QG 6.730 . 7.230 4.466 2.784 6.024 . 0 0 "[ . 1 . 2]" 1
278 1 32 ARG HA 1 33 GLY H 3.500 . 4.000 3.034 2.293 3.534 . 0 0 "[ . 1 . 2]" 1
279 1 32 ARG HA 1 33 GLY QA 6.730 . 7.230 4.279 3.943 4.481 . 0 0 "[ . 1 . 2]" 1
280 1 32 ARG QB 1 33 GLY QA 6.980 . 7.480 3.533 3.307 3.784 . 0 0 "[ . 1 . 2]" 1
281 1 32 ARG QG 1 33 GLY QA 9.520 . 10.020 3.627 3.124 4.796 . 0 0 "[ . 1 . 2]" 1
282 1 33 GLY QA 1 34 ARG H 2.920 . 3.420 2.255 2.154 2.636 . 0 0 "[ . 1 . 2]" 1
283 1 34 ARG H 1 34 ARG QB . . 3.640 2.373 2.203 2.756 . 0 0 "[ . 1 . 2]" 1
284 1 34 ARG HA 1 34 ARG QG 2.920 . 3.420 2.394 2.322 2.490 . 0 0 "[ . 1 . 2]" 1
285 1 34 ARG HA 1 35 ILE H 2.600 . 3.100 2.282 2.189 2.602 . 0 0 "[ . 1 . 2]" 1
286 1 34 ARG HA 1 35 ILE MD 7.850 . 8.350 3.502 3.277 4.435 . 0 0 "[ . 1 . 2]" 1
287 1 34 ARG QB 1 34 ARG QD 3.280 . 3.780 2.221 2.121 2.420 . 0 0 "[ . 1 . 2]" 1
288 1 34 ARG QB 1 35 ILE H 4.940 . 5.440 2.912 2.437 4.013 . 0 0 "[ . 1 . 2]" 1
289 1 34 ARG QB 1 35 ILE H 3.360 . 3.860 2.294 2.115 2.469 . 0 0 "[ . 1 . 2]" 1
290 1 34 ARG QG 1 35 ILE H 6.730 . 7.230 3.494 2.436 4.290 . 0 0 "[ . 1 . 2]" 1
291 1 35 ILE H 1 35 ILE HB 2.600 . 3.100 2.470 2.321 2.612 . 0 0 "[ . 1 . 2]" 1
292 1 35 ILE H 1 35 ILE MD 5.280 . 5.780 3.864 3.698 4.261 . 0 0 "[ . 1 . 2]" 1
293 1 35 ILE H 1 35 ILE QG 3.930 . 4.430 2.468 2.215 2.974 . 0 0 "[ . 1 . 2]" 1
294 1 35 ILE H 1 40 ILE MD 8.650 . 9.150 3.241 3.061 3.420 . 0 0 "[ . 1 . 2]" 1
295 1 35 ILE HA 1 35 ILE QG 2.920 . 3.420 2.302 2.248 2.361 . 0 0 "[ . 1 . 2]" 1
296 1 35 ILE HA 1 35 ILE QG 3.500 . 4.000 2.272 2.217 2.335 . 0 0 "[ . 1 . 2]" 1
297 1 35 ILE HA 1 36 PRO QD 2.920 . 3.420 2.038 1.987 2.126 . 0 0 "[ . 1 . 2]" 1
298 1 35 ILE MD 1 43 TYR QB 10.190 . 10.690 3.810 3.669 3.976 . 0 0 "[ . 1 . 2]" 1
299 1 35 ILE MG 1 36 PRO QD 3.500 . 4.000 2.165 2.004 2.395 . 0 0 "[ . 1 . 2]" 1
300 1 35 ILE MG 1 36 PRO QD . . 4.710 2.022 1.928 2.127 . 0 0 "[ . 1 . 2]" 1
301 1 35 ILE MG 1 39 VAL H 5.930 . 6.430 3.042 2.903 3.218 . 0 0 "[ . 1 . 2]" 1
302 1 35 ILE MG 1 40 ILE QG 3.500 . 4.000 2.243 2.167 2.384 . 0 0 "[ . 1 . 2]" 1
303 1 36 PRO HA 1 37 ALA H 2.600 . 3.100 2.229 2.209 2.252 . 0 0 "[ . 1 . 2]" 1
304 1 36 PRO HA 1 37 ALA HA 7.210 . 7.710 4.005 3.905 4.042 . 0 0 "[ . 1 . 2]" 1
305 1 36 PRO HA 1 37 ALA MB 7.210 . 7.710 4.017 3.970 4.039 . 0 0 "[ . 1 . 2]" 1
306 1 36 PRO HA 1 37 ALA MB 5.050 . 5.550 3.554 3.515 3.576 . 0 0 "[ . 1 . 2]" 1
307 1 36 PRO HA 1 39 VAL H 6.730 . 7.230 3.479 3.452 3.517 . 0 0 "[ . 1 . 2]" 1
308 1 36 PRO HA 1 40 ILE H 7.210 . 7.710 4.199 4.139 4.258 . 0 0 "[ . 1 . 2]" 1
309 1 36 PRO QB 1 37 ALA H 7.560 . 8.060 3.126 2.891 3.284 . 0 0 "[ . 1 . 2]" 1
310 1 36 PRO QB 1 38 ASP H 5.290 . 5.790 2.933 2.751 3.113 . 0 0 "[ . 1 . 2]" 1
311 1 36 PRO QB 1 39 VAL H 3.660 . 4.160 2.374 2.232 2.707 . 0 0 "[ . 1 . 2]" 1
312 1 36 PRO QB 1 40 ILE H 5.490 . 5.990 2.885 2.725 3.618 . 0 0 "[ . 1 . 2]" 1
313 1 36 PRO QB 1 37 ALA H 6.730 . 7.230 3.174 2.925 3.356 . 0 0 "[ . 1 . 2]" 1
314 1 36 PRO QB 1 37 ALA H . . 6.040 2.718 2.565 2.841 . 0 0 "[ . 1 . 2]" 1
315 1 36 PRO QB 1 38 ASP H 6.730 . 7.230 2.964 2.767 3.139 . 0 0 "[ . 1 . 2]" 1
316 1 36 PRO QB 1 39 VAL H . . 5.440 2.867 2.492 3.967 . 0 0 "[ . 1 . 2]" 1
317 1 36 PRO QB 1 39 VAL QG . . 5.800 2.632 2.183 3.544 . 0 0 "[ . 1 . 2]" 1
318 1 36 PRO QD 1 39 VAL HB 4.940 . 5.440 3.249 2.667 4.402 . 0 0 "[ . 1 . 2]" 1
319 1 36 PRO QD 1 39 VAL QG . . 4.430 2.471 2.159 2.655 . 0 0 "[ . 1 . 2]" 1
320 1 36 PRO QG 1 39 VAL QG . . 4.430 2.456 2.031 2.624 . 0 0 "[ . 1 . 2]" 1
321 1 37 ALA H 1 37 ALA HA 2.920 . 3.420 2.687 2.659 2.694 . 0 0 "[ . 1 . 2]" 1
322 1 37 ALA H 1 37 ALA MB 3.360 . 3.860 2.193 2.175 2.204 . 0 0 "[ . 1 . 2]" 1
323 1 37 ALA H 1 39 VAL H 4.710 . 5.210 2.823 2.802 2.857 . 0 0 "[ . 1 . 2]" 1
324 1 37 ALA H 1 39 VAL QG 9.080 . 9.580 3.977 3.769 4.253 . 0 0 "[ . 1 . 2]" 1
325 1 37 ALA HA 1 38 ASP H 6.000 . 6.500 3.551 3.525 3.577 . 0 0 "[ . 1 . 2]" 1
326 1 37 ALA HA 1 38 ASP HA 6.000 . 6.500 4.863 4.765 4.930 . 0 0 "[ . 1 . 2]" 1
327 1 37 ALA HA 1 39 VAL H 6.000 . 6.500 4.098 4.017 4.243 . 0 0 "[ . 1 . 2]" 1
328 1 37 ALA HA 1 39 VAL H 4.940 . 5.440 3.025 2.987 3.108 . 0 0 "[ . 1 . 2]" 1
329 1 37 ALA HA 1 40 ILE H 4.200 . 4.700 3.116 3.071 3.196 . 0 0 "[ . 1 . 2]" 1
330 1 37 ALA HA 1 40 ILE HB 2.600 . 3.100 2.252 2.201 2.413 . 0 0 "[ . 1 . 2]" 1
331 1 37 ALA HA 1 40 ILE MD 3.120 . 3.620 2.116 2.092 2.150 . 0 0 "[ . 1 . 2]" 1
332 1 37 ALA HA 1 40 ILE MG 5.280 . 5.780 3.665 3.602 3.832 . 0 0 "[ . 1 . 2]" 1
333 1 37 ALA HA 1 41 ASP H 6.000 . 6.500 3.790 3.684 3.880 . 0 0 "[ . 1 . 2]" 1
334 1 37 ALA MB 1 38 ASP H 5.040 . 5.540 2.821 2.732 2.944 . 0 0 "[ . 1 . 2]" 1
335 1 37 ALA MB 1 38 ASP HA 5.280 . 5.780 4.033 3.983 4.097 . 0 0 "[ . 1 . 2]" 1
336 1 37 ALA MB 1 40 ILE HB 4.200 . 4.700 3.583 3.552 3.592 . 0 0 "[ . 1 . 2]" 1
337 1 37 ALA MB 1 41 ASP H 7.210 . 7.710 4.175 4.093 4.241 . 0 0 "[ . 1 . 2]" 1
338 1 37 ALA MB 1 41 ASP QB 10.190 . 10.690 3.852 3.764 3.962 . 0 0 "[ . 1 . 2]" 1
339 1 38 ASP H 1 38 ASP HA 2.600 . 3.100 2.767 2.752 2.782 . 0 0 "[ . 1 . 2]" 1
340 1 38 ASP H 1 39 VAL H 3.140 . 3.640 2.813 2.794 2.841 . 0 0 "[ . 1 . 2]" 1
341 1 38 ASP H 1 39 VAL QG 8.490 . 8.990 4.076 3.872 4.418 . 0 0 "[ . 1 . 2]" 1
342 1 38 ASP HA 1 39 VAL H 4.940 . 5.440 3.462 3.424 3.480 . 0 0 "[ . 1 . 2]" 1
343 1 38 ASP HA 1 39 VAL HA 6.000 . 6.500 4.739 4.663 4.769 . 0 0 "[ . 1 . 2]" 1
344 1 38 ASP HA 1 41 ASP H 4.400 . 4.900 3.702 3.500 3.910 . 0 0 "[ . 1 . 2]" 1
345 1 38 ASP HA 1 42 ALA H 4.710 . 5.210 3.382 3.325 3.405 . 0 0 "[ . 1 . 2]" 1
346 1 38 ASP HA 1 42 ALA H 6.000 . 6.500 4.044 3.859 4.118 . 0 0 "[ . 1 . 2]" 1
347 1 38 ASP QB 1 39 VAL H 6.730 . 7.230 2.776 2.563 3.673 . 0 0 "[ . 1 . 2]" 1
348 1 38 ASP QB 1 40 ILE H 7.560 . 8.060 4.099 4.014 4.212 . 0 0 "[ . 1 . 2]" 1
349 1 39 VAL H 1 39 VAL HA 2.920 . 3.420 2.768 2.756 2.778 . 0 0 "[ . 1 . 2]" 1
350 1 39 VAL H 1 39 VAL HB 2.920 . 3.420 2.441 2.362 2.557 . 0 0 "[ . 1 . 2]" 1
351 1 39 VAL H 1 39 VAL QG 3.770 . 4.270 2.192 1.943 2.510 . 0 0 "[ . 1 . 2]" 1
352 1 39 VAL H 1 39 VAL QG 3.930 . 4.430 2.136 1.930 2.239 . 0 0 "[ . 1 . 2]" 1
353 1 39 VAL H 1 41 ASP H 4.710 . 5.210 2.755 2.667 2.791 . 0 0 "[ . 1 . 2]" 1
354 1 39 VAL H 1 41 ASP QB 8.490 . 8.990 4.087 4.012 4.202 . 0 0 "[ . 1 . 2]" 1
355 1 39 VAL H 1 41 ASP H 6.730 . 7.230 4.037 3.965 4.115 . 0 0 "[ . 1 . 2]" 1
356 1 39 VAL HA 1 40 ILE H 6.000 . 6.500 3.558 3.518 3.587 . 0 0 "[ . 1 . 2]" 1
357 1 39 VAL HA 1 41 ASP H 6.730 . 7.230 3.625 3.569 3.673 . 0 0 "[ . 1 . 2]" 1
358 1 39 VAL HA 1 42 ALA H 4.400 . 4.700 3.099 3.019 3.222 . 0 0 "[ . 1 . 2]" 1
359 1 39 VAL HA 1 42 ALA MB 3.120 . 3.620 2.137 2.087 2.304 . 0 0 "[ . 1 . 2]" 1
360 1 39 VAL HB 1 42 ALA MB 5.280 . 5.780 4.493 4.250 4.544 . 0 0 "[ . 1 . 2]" 1
361 1 39 VAL QG 1 40 ILE H 3.960 . 4.460 2.371 2.206 2.441 . 0 0 "[ . 1 . 2]" 1
362 1 39 VAL QG 1 43 TYR QB 9.710 . 10.210 3.253 3.151 3.328 . 0 0 "[ . 1 . 2]" 1
363 1 39 VAL QG 1 41 ASP H 9.080 . 9.580 3.635 3.553 3.671 . 0 0 "[ . 1 . 2]" 1
364 1 39 VAL QG 1 42 ALA MB 7.120 . 7.620 2.850 2.733 2.934 . 0 0 "[ . 1 . 2]" 1
365 1 39 VAL QG 1 43 TYR H 8.090 . 8.590 3.761 3.705 3.797 . 0 0 "[ . 1 . 2]" 1
366 1 40 ILE H 1 40 ILE HB 2.600 . 3.100 2.326 2.305 2.364 . 0 0 "[ . 1 . 2]" 1
367 1 40 ILE H 1 40 ILE MD 3.770 . 4.270 2.877 2.844 2.906 . 0 0 "[ . 1 . 2]" 1
368 1 40 ILE H 1 40 ILE QG . . 3.640 2.451 2.398 2.510 . 0 0 "[ . 1 . 2]" 1
369 1 40 ILE H 1 41 ASP H 4.200 . 4.700 2.799 2.701 2.840 . 0 0 "[ . 1 . 2]" 1
370 1 40 ILE HA 1 40 ILE MG 3.120 . 3.620 2.537 2.500 2.562 . 0 0 "[ . 1 . 2]" 1
371 1 40 ILE HA 1 41 ASP H 6.000 . 6.500 3.622 3.611 3.632 . 0 0 "[ . 1 . 2]" 1
372 1 40 ILE HA 1 41 ASP H 4.940 . 5.440 3.161 3.104 3.231 . 0 0 "[ . 1 . 2]" 1
373 1 40 ILE HA 1 43 TYR H 4.200 . 4.700 3.485 3.372 3.633 . 0 0 "[ . 1 . 2]" 1
374 1 40 ILE HA 1 43 TYR QB . . 4.430 2.588 2.461 2.767 . 0 0 "[ . 1 . 2]" 1
375 1 40 ILE HB 1 41 ASP H 2.600 . 3.100 2.628 2.610 2.647 . 0 0 "[ . 1 . 2]" 1
376 1 40 ILE HB 1 41 ASP HA 6.000 . 6.500 4.685 4.607 4.714 . 0 0 "[ . 1 . 2]" 1
377 1 40 ILE MD 1 41 ASP H 5.660 . 6.160 3.102 3.048 3.169 . 0 0 "[ . 1 . 2]" 1
378 1 40 ILE MD 1 41 ASP QB 10.190 . 10.690 3.949 3.871 4.438 . 0 0 "[ . 1 . 2]" 1
379 1 40 ILE MG 1 41 ASP H 4.200 . 4.700 3.171 3.109 3.250 . 0 0 "[ . 1 . 2]" 1
380 1 40 ILE MG 1 41 ASP HA 5.280 . 5.780 3.542 3.470 3.662 . 0 0 "[ . 1 . 2]" 1
381 1 40 ILE MG 1 43 TYR QD 8.090 . 8.590 3.843 3.333 4.443 . 0 0 "[ . 1 . 2]" 1
382 1 40 ILE MG 1 44 HIS H 9.710 . 10.210 3.905 3.689 4.088 . 0 0 "[ . 1 . 2]" 1
383 1 40 ILE MG 1 44 HIS QB 8.090 . 8.590 4.144 3.827 4.273 . 0 0 "[ . 1 . 2]" 1
384 1 40 ILE MG 1 44 HIS HD2 5.280 . 5.780 2.846 2.273 4.409 . 0 0 "[ . 1 . 2]" 1
385 1 41 ASP H 1 41 ASP HA 2.920 . 3.420 2.761 2.755 2.772 . 0 0 "[ . 1 . 2]" 1
386 1 41 ASP H 1 41 ASP QB 2.920 . 3.420 2.209 2.185 2.373 . 0 0 "[ . 1 . 2]" 1
387 1 41 ASP H 1 42 ALA H 4.200 . 4.700 2.906 2.863 2.926 . 0 0 "[ . 1 . 2]" 1
388 1 41 ASP H 1 42 ALA H 3.140 . 3.640 2.608 2.584 2.616 . 0 0 "[ . 1 . 2]" 1
389 1 41 ASP H 1 42 ALA HA 4.940 . 5.440 3.547 3.537 3.559 . 0 0 "[ . 1 . 2]" 1
390 1 41 ASP H 1 44 HIS H 6.730 . 7.230 4.703 4.543 4.783 . 0 0 "[ . 1 . 2]" 1
391 1 41 ASP HA 1 42 ALA H 4.400 . 4.900 3.628 3.619 3.636 . 0 0 "[ . 1 . 2]" 1
392 1 41 ASP HA 1 44 HIS H 6.000 . 6.500 3.404 3.339 3.548 . 0 0 "[ . 1 . 2]" 1
393 1 41 ASP HA 1 44 HIS QB 2.920 . 3.420 2.599 2.494 2.638 . 0 0 "[ . 1 . 2]" 1
394 1 41 ASP HA 1 45 ALA H 6.000 . 6.500 3.980 3.941 4.089 . 0 0 "[ . 1 . 2]" 1
395 1 41 ASP QB 1 42 ALA H 2.920 . 3.420 2.544 2.500 2.586 . 0 0 "[ . 1 . 2]" 1
396 1 41 ASP QB 1 42 ALA MB . . 6.430 3.944 3.899 3.988 . 0 0 "[ . 1 . 2]" 1
397 1 42 ALA H 1 42 ALA HA 2.600 . 3.100 2.745 2.737 2.762 . 0 0 "[ . 1 . 2]" 1
398 1 42 ALA H 1 42 ALA MB 3.120 . 3.620 2.174 2.159 2.196 . 0 0 "[ . 1 . 2]" 1
399 1 42 ALA H 1 43 TYR H 4.200 . 4.700 2.951 2.917 2.988 . 0 0 "[ . 1 . 2]" 1
400 1 42 ALA HA 1 43 TYR H 6.000 . 6.500 3.595 3.586 3.607 . 0 0 "[ . 1 . 2]" 1
401 1 42 ALA HA 1 45 ALA H 3.500 . 4.000 3.512 3.397 3.550 . 0 0 "[ . 1 . 2]" 1
402 1 42 ALA MB 1 43 TYR H 4.200 . 4.700 2.504 2.444 2.598 . 0 0 "[ . 1 . 2]" 1
403 1 42 ALA MB 1 43 TYR HA 7.210 . 7.710 4.026 3.980 4.047 . 0 0 "[ . 1 . 2]" 1
404 1 42 ALA MB 1 46 ALA H 7.210 . 7.710 4.772 4.557 5.291 . 0 0 "[ . 1 . 2]" 1
405 1 43 TYR H 1 43 TYR QB 2.920 . 3.420 2.171 2.126 2.201 . 0 0 "[ . 1 . 2]" 1
406 1 43 TYR H 1 45 ALA MB 8.090 . 8.590 4.304 4.227 4.554 . 0 0 "[ . 1 . 2]" 1
407 1 43 TYR HA 1 44 HIS H 6.000 . 6.500 3.634 3.617 3.647 . 0 0 "[ . 1 . 2]" 1
408 1 43 TYR HA 1 46 ALA H 6.000 . 6.500 3.547 3.387 3.914 . 0 0 "[ . 1 . 2]" 1
409 1 43 TYR HA 1 46 ALA MB 4.200 . 4.700 2.752 2.552 3.286 . 0 0 "[ . 1 . 2]" 1
410 1 43 TYR QB 1 44 HIS H 4.710 . 5.210 2.568 2.491 2.657 . 0 0 "[ . 1 . 2]" 1
411 1 43 TYR QD 1 44 HIS H 6.730 . 7.230 3.038 2.819 3.364 . 0 0 "[ . 1 . 2]" 1
412 1 43 TYR QD 1 44 HIS HA 4.940 . 5.440 3.544 3.352 3.793 . 0 0 "[ . 1 . 2]" 1
413 1 43 TYR QD 1 47 THR MG 8.090 . 8.590 3.562 3.276 5.396 . 0 0 "[ . 1 . 2]" 1
414 1 43 TYR QE 1 47 THR MG 8.090 . 8.590 3.114 2.842 5.110 . 0 0 "[ . 1 . 2]" 1
415 1 44 HIS H 1 44 HIS QB 2.920 . 3.420 2.388 2.248 2.484 . 0 0 "[ . 1 . 2]" 1
416 1 44 HIS H 1 45 ALA H 4.200 . 4.700 2.875 2.798 2.923 . 0 0 "[ . 1 . 2]" 1
417 1 44 HIS H 1 45 ALA H 5.290 . 5.790 2.660 2.232 2.860 . 0 0 "[ . 1 . 2]" 1
418 1 44 HIS H 1 45 ALA MB 8.490 . 8.990 4.116 4.038 4.179 . 0 0 "[ . 1 . 2]" 1
419 1 44 HIS HA 1 44 HIS HD2 4.400 . 4.900 3.859 2.268 4.459 . 0 0 "[ . 1 . 2]" 1
420 1 44 HIS HA 1 45 ALA H 6.730 . 7.230 3.569 3.513 3.597 . 0 0 "[ . 1 . 2]" 1
421 1 44 HIS HA 1 48 LEU H 4.710 . 5.210 3.381 3.181 3.811 . 0 0 "[ . 1 . 2]" 1
422 1 44 HIS HA 1 49 GLU H 6.730 . 7.230 5.277 4.945 5.512 . 0 0 "[ . 1 . 2]" 1
423 1 44 HIS HA 1 48 LEU H 4.400 . 4.900 3.750 3.510 4.417 . 0 0 "[ . 1 . 2]" 1
424 1 44 HIS QB 1 45 ALA H 4.940 . 5.210 2.824 2.645 3.168 . 0 0 "[ . 1 . 2]" 1
425 1 44 HIS QB 1 45 ALA MB 9.890 . 10.390 3.470 3.031 3.730 . 0 0 "[ . 1 . 2]" 1
426 1 44 HIS QB 1 48 LEU QD 9.080 . 9.580 3.333 2.359 4.122 . 0 0 "[ . 1 . 2]" 1
427 1 44 HIS QB 1 49 GLU H 6.730 . 7.230 5.946 5.609 6.094 . 0 0 "[ . 1 . 2]" 1
428 1 45 ALA H 1 45 ALA HA 2.920 . 3.420 2.679 2.604 2.738 . 0 0 "[ . 1 . 2]" 1
429 1 45 ALA H 1 45 ALA MB 3.120 . 3.620 2.214 2.181 2.238 . 0 0 "[ . 1 . 2]" 1
430 1 45 ALA H 1 46 ALA H 4.200 . 4.700 2.855 2.786 2.945 . 0 0 "[ . 1 . 2]" 1
431 1 45 ALA H 1 46 ALA HA 6.730 . 7.230 4.150 3.658 4.421 . 0 0 "[ . 1 . 2]" 1
432 1 45 ALA H 1 46 ALA MB 5.930 . 6.430 4.190 4.136 4.251 . 0 0 "[ . 1 . 2]" 1
433 1 45 ALA H 1 47 THR H 6.000 . 6.500 4.324 4.236 4.514 . 0 0 "[ . 1 . 2]" 1
434 1 45 ALA H 1 48 LEU QD 9.080 . 9.580 3.878 3.653 4.088 . 0 0 "[ . 1 . 2]" 1
435 1 45 ALA HA 1 46 ALA H 4.400 . 4.900 3.623 3.586 3.642 . 0 0 "[ . 1 . 2]" 1
436 1 45 ALA HA 1 46 ALA H 6.730 . 7.230 3.574 3.544 3.593 . 0 0 "[ . 1 . 2]" 1
437 1 45 ALA HA 1 48 LEU H 4.710 . 5.210 3.239 2.980 3.342 . 0 0 "[ . 1 . 2]" 1
438 1 45 ALA HA 1 48 LEU H 6.000 . 6.500 3.716 3.215 3.967 . 0 0 "[ . 1 . 2]" 1
439 1 45 ALA HA 1 48 LEU QB 3.930 . 4.430 3.216 2.341 3.525 . 0 0 "[ . 1 . 2]" 1
440 1 45 ALA HA 1 48 LEU QD 6.660 . 7.160 4.031 3.302 4.592 . 0 0 "[ . 1 . 2]" 1
441 1 45 ALA MB 1 46 ALA H 3.120 . 3.620 2.562 2.421 2.622 . 0 0 "[ . 1 . 2]" 1
442 1 46 ALA H 1 46 ALA HA 2.600 . 3.100 2.779 2.737 2.801 . 0 0 "[ . 1 . 2]" 1
443 1 46 ALA H 1 46 ALA MB 3.120 . 3.620 2.161 2.121 2.201 . 0 0 "[ . 1 . 2]" 1
444 1 46 ALA H 1 47 THR H 2.800 . 3.300 2.838 2.804 2.888 . 0 0 "[ . 1 . 2]" 1
445 1 46 ALA HA 1 47 THR H 4.400 . 4.700 3.589 3.528 3.621 . 0 0 "[ . 1 . 2]" 1
446 1 46 ALA HA 1 49 GLU QB 4.940 . 5.440 4.129 2.956 4.459 . 0 0 "[ . 1 . 2]" 1
447 1 46 ALA MB 1 47 THR H 3.120 . 3.620 2.628 2.610 2.677 . 0 0 "[ . 1 . 2]" 1
448 1 46 ALA MB 1 47 THR H 5.490 . 5.990 2.609 2.590 2.645 . 0 0 "[ . 1 . 2]" 1
449 1 46 ALA MB 1 47 THR HA 7.850 . 8.350 3.874 3.814 3.964 . 0 0 "[ . 1 . 2]" 1
450 1 46 ALA MB 1 47 THR MG 6.350 . 6.850 3.053 2.833 3.241 . 0 0 "[ . 1 . 2]" 1
451 1 47 THR H 1 47 THR HB 3.930 . 4.430 3.350 3.251 3.449 . 0 0 "[ . 1 . 2]" 1
452 1 47 THR H 1 47 THR MG 4.200 . 4.700 2.430 2.199 2.755 . 0 0 "[ . 1 . 2]" 1
453 1 47 THR HA 1 47 THR MG 3.120 . 3.620 2.351 2.314 2.434 . 0 0 "[ . 1 . 2]" 1
454 1 47 THR HA 1 48 LEU H 4.400 . 4.900 3.576 3.429 3.623 . 0 0 "[ . 1 . 2]" 1
455 1 48 LEU H 1 48 LEU QB . . 3.640 2.281 2.127 2.586 . 0 0 "[ . 1 . 2]" 1
456 1 48 LEU H 1 48 LEU HG 4.200 . 4.700 3.667 2.242 4.344 . 0 0 "[ . 1 . 2]" 1
457 1 48 LEU H 1 49 GLU H 4.200 . 4.700 2.512 2.103 2.659 . 0 0 "[ . 1 . 2]" 1
458 1 48 LEU HA 1 48 LEU QD 3.930 . 4.430 2.186 2.166 2.226 . 0 0 "[ . 1 . 2]" 1
459 1 48 LEU HA 1 49 GLU H 3.500 . 4.000 3.552 3.415 3.593 . 0 0 "[ . 1 . 2]" 1
460 1 48 LEU QB 1 49 GLU H . . 5.210 2.662 2.404 2.984 . 0 0 "[ . 1 . 2]" 1
461 1 48 LEU QD 1 49 GLU H 9.080 . 9.580 4.024 3.714 4.252 . 0 0 "[ . 1 . 2]" 1
462 1 48 LEU QD 1 49 GLU QB 9.080 . 9.580 4.860 4.090 5.572 . 0 0 "[ . 1 . 2]" 1
463 1 48 LEU HG 1 49 GLU H 4.200 . 4.700 3.934 3.337 4.331 . 0 0 "[ . 1 . 2]" 1
464 1 49 GLU H 1 49 GLU QB 2.920 . 3.420 2.456 2.168 2.684 . 0 0 "[ . 1 . 2]" 1
465 1 49 GLU HA 1 50 HIS H 4.400 . 4.700 2.697 2.071 3.536 . 0 0 "[ . 1 . 2]" 1
466 1 49 GLU QB 1 52 HIS QB 4.410 . 4.910 3.141 2.372 3.555 . 0 0 "[ . 1 . 2]" 1
467 1 51 HIS HA 1 52 HIS H 4.200 . 4.700 3.140 2.647 3.551 . 0 0 "[ . 1 . 2]" 1
468 1 51 HIS QB 1 52 HIS H 4.940 . 5.440 3.726 2.777 4.124 . 0 0 "[ . 1 . 2]" 1
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