NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
480152 |
2kt3   |
16208 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kt3
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 609
_Distance_constraint_stats_list.Viol_count 1013
_Distance_constraint_stats_list.Viol_total 1344.896
_Distance_constraint_stats_list.Viol_max 0.445
_Distance_constraint_stats_list.Viol_rms 0.0245
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0664
_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 2 THR 1.139 0.181 10 0 "[ . 1 . 2]"
1 3 HIS 2.050 0.216 10 0 "[ . 1 . 2]"
1 4 LEU 2.958 0.149 4 0 "[ . 1 . 2]"
1 5 LYS 0.175 0.042 3 0 "[ . 1 . 2]"
1 6 ILE 0.328 0.061 17 0 "[ . 1 . 2]"
1 7 THR 3.293 0.192 11 0 "[ . 1 . 2]"
1 8 GLY 1.057 0.192 11 0 "[ . 1 . 2]"
1 9 MET 2.005 0.247 18 0 "[ . 1 . 2]"
1 10 THR 2.276 0.225 12 0 "[ . 1 . 2]"
1 11 CYS 4.123 0.445 20 0 "[ . 1 . 2]"
1 12 ASP 0.071 0.052 16 0 "[ . 1 . 2]"
1 13 SER 0.754 0.207 17 0 "[ . 1 . 2]"
1 14 CYS 0.777 0.152 18 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.979 0.207 17 0 "[ . 1 . 2]"
1 17 HIS 3.097 0.113 5 0 "[ . 1 . 2]"
1 18 VAL 2.358 0.092 3 0 "[ . 1 . 2]"
1 19 LYS 3.241 0.153 5 0 "[ . 1 . 2]"
1 20 GLU 1.255 0.092 3 0 "[ . 1 . 2]"
1 21 ALA 0.663 0.098 7 0 "[ . 1 . 2]"
1 22 LEU 1.008 0.078 16 0 "[ . 1 . 2]"
1 23 GLU 0.735 0.188 5 0 "[ . 1 . 2]"
1 24 LYS 0.078 0.029 19 0 "[ . 1 . 2]"
1 25 VAL 0.656 0.069 3 0 "[ . 1 . 2]"
1 26 PRO 2.018 0.181 19 0 "[ . 1 . 2]"
1 27 GLY 0.185 0.128 10 0 "[ . 1 . 2]"
1 28 VAL 3.047 0.181 19 0 "[ . 1 . 2]"
1 29 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 SER 0.071 0.044 20 0 "[ . 1 . 2]"
1 31 ALA 0.331 0.078 9 0 "[ . 1 . 2]"
1 32 LEU 0.720 0.122 9 0 "[ . 1 . 2]"
1 33 VAL 2.480 0.164 19 0 "[ . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 TYR 0.996 0.445 20 0 "[ . 1 . 2]"
1 36 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 0.532 0.061 15 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 THR 0.464 0.105 6 0 "[ . 1 . 2]"
1 40 ALA 0.669 0.105 6 0 "[ . 1 . 2]"
1 41 GLN 0.792 0.092 5 0 "[ . 1 . 2]"
1 42 LEU 0.793 0.147 5 0 "[ . 1 . 2]"
1 43 ALA 1.720 0.200 6 0 "[ . 1 . 2]"
1 44 ILE 2.956 0.200 6 0 "[ . 1 . 2]"
1 45 VAL 2.410 0.189 17 0 "[ . 1 . 2]"
1 46 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 THR 5.000 0.341 16 0 "[ . 1 . 2]"
1 49 SER 4.895 0.341 16 0 "[ . 1 . 2]"
1 50 PRO 3.822 0.220 10 0 "[ . 1 . 2]"
1 51 ASP 1.647 0.109 6 0 "[ . 1 . 2]"
1 52 ALA 3.395 0.220 10 0 "[ . 1 . 2]"
1 53 LEU 6.689 0.133 14 0 "[ . 1 . 2]"
1 54 THR 2.706 0.149 4 0 "[ . 1 . 2]"
1 55 ALA 6.261 0.188 9 0 "[ . 1 . 2]"
1 56 ALA 1.270 0.146 20 0 "[ . 1 . 2]"
1 57 VAL 2.829 0.182 16 0 "[ . 1 . 2]"
1 58 ALA 4.084 0.188 9 0 "[ . 1 . 2]"
1 59 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 LEU 6.540 0.182 16 0 "[ . 1 . 2]"
1 61 GLY 0.017 0.017 4 0 "[ . 1 . 2]"
1 62 TYR 0.270 0.063 14 0 "[ . 1 . 2]"
1 63 LYS 0.450 0.166 13 0 "[ . 1 . 2]"
1 64 ALA 1.429 0.098 17 0 "[ . 1 . 2]"
1 65 THR 1.373 0.140 12 0 "[ . 1 . 2]"
1 66 LEU 1.102 0.112 5 0 "[ . 1 . 2]"
1 67 ALA 0.747 0.118 14 0 "[ . 1 . 2]"
1 68 ASP 3.118 0.216 10 0 "[ . 1 . 2]"
1 69 ALA 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 2 THR HA 1 3 HIS H 0.000 . 3.080 2.779 2.150 3.261 0.181 10 0 "[ . 1 . 2]" 1
2 1 2 THR HB 1 42 LEU H 0.000 . 5.500 4.486 3.086 5.647 0.147 5 0 "[ . 1 . 2]" 1
3 1 2 THR MG 1 3 HIS H 0.000 . 6.340 3.689 2.580 4.497 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR HG1 1 3 HIS H 0.000 . 5.500 4.519 2.993 5.492 . 0 0 "[ . 1 . 2]" 1
5 1 3 HIS H 1 3 HIS HB2 0.000 . 4.040 3.139 2.286 3.914 . 0 0 "[ . 1 . 2]" 1
6 1 3 HIS H 1 3 HIS HB3 0.000 . 4.040 3.186 2.563 3.792 . 0 0 "[ . 1 . 2]" 1
7 1 3 HIS H 1 67 ALA H 0.000 . 5.500 5.105 3.517 5.564 0.064 2 0 "[ . 1 . 2]" 1
8 1 3 HIS H 1 68 ASP HA 0.000 . 3.360 3.215 2.595 3.576 0.216 10 0 "[ . 1 . 2]" 1
9 1 3 HIS HA 1 4 LEU H 0.000 . 3.020 2.229 2.092 2.680 . 0 0 "[ . 1 . 2]" 1
10 1 3 HIS HA 1 42 LEU H 0.000 . 4.940 3.216 2.058 4.592 . 0 0 "[ . 1 . 2]" 1
11 1 3 HIS HB2 1 4 LEU H 0.000 . 4.880 3.775 2.043 4.635 . 0 0 "[ . 1 . 2]" 1
12 1 3 HIS HB3 1 4 LEU H 0.000 . 4.880 3.855 2.924 4.531 . 0 0 "[ . 1 . 2]" 1
13 1 3 HIS QB 1 4 LEU H 0.000 . 4.540 3.238 2.031 4.003 . 0 0 "[ . 1 . 2]" 1
14 1 3 HIS QB 1 67 ALA H 0.000 . 6.380 4.831 3.495 6.295 . 0 0 "[ . 1 . 2]" 1
15 1 4 LEU H 1 4 LEU QB 0.000 . 3.780 2.906 2.287 3.284 . 0 0 "[ . 1 . 2]" 1
16 1 4 LEU H 1 40 ALA H 0.000 . 3.580 3.344 2.555 3.676 0.096 14 0 "[ . 1 . 2]" 1
17 1 4 LEU H 1 40 ALA MB 0.000 . 6.530 3.019 2.566 3.646 . 0 0 "[ . 1 . 2]" 1
18 1 4 LEU H 1 41 GLN HA 0.000 . 5.500 3.990 3.403 4.461 . 0 0 "[ . 1 . 2]" 1
19 1 4 LEU H 1 67 ALA H 0.000 . 5.500 4.747 4.281 5.429 . 0 0 "[ . 1 . 2]" 1
20 1 4 LEU HA 1 4 LEU HB2 0.000 . 2.860 2.806 2.452 3.008 0.148 7 0 "[ . 1 . 2]" 1
21 1 4 LEU HA 1 4 LEU HB3 0.000 . 2.860 2.345 2.217 2.621 . 0 0 "[ . 1 . 2]" 1
22 1 4 LEU HA 1 4 LEU QB 0.000 . 2.660 2.225 2.135 2.461 . 0 0 "[ . 1 . 2]" 1
23 1 4 LEU HA 1 5 LYS H 0.000 . 2.990 2.341 2.152 2.747 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU HA 1 66 LEU HA 0.000 . 2.860 2.501 1.453 2.904 0.044 7 0 "[ . 1 . 2]" 1
25 1 4 LEU HA 1 66 LEU QB 0.000 . 5.230 4.275 2.955 4.888 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 67 ALA H 0.000 . 3.700 2.163 1.475 2.942 . 0 0 "[ . 1 . 2]" 1
27 1 4 LEU QB 1 5 LYS H 0.000 . 4.490 2.641 1.942 3.308 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU QB 1 40 ALA H 0.000 . 6.380 4.263 3.496 5.018 . 0 0 "[ . 1 . 2]" 1
29 1 4 LEU QB 1 40 ALA MB 0.000 . 4.870 3.093 2.039 4.094 . 0 0 "[ . 1 . 2]" 1
30 1 4 LEU QB 1 54 THR HA 0.000 . 4.400 4.457 4.290 4.549 0.149 4 0 "[ . 1 . 2]" 1
31 1 4 LEU QB 1 67 ALA H 0.000 . 6.380 3.652 2.807 4.990 . 0 0 "[ . 1 . 2]" 1
32 1 4 LEU MD1 1 54 THR HA 0.000 . 6.530 3.420 2.709 5.373 . 0 0 "[ . 1 . 2]" 1
33 1 4 LEU MD1 1 57 VAL MG1 0.000 . 9.330 4.536 3.070 6.813 . 0 0 "[ . 1 . 2]" 1
34 1 4 LEU MD1 1 57 VAL MG2 0.000 . 9.330 3.244 2.209 5.194 . 0 0 "[ . 1 . 2]" 1
35 1 4 LEU MD1 1 66 LEU HA 0.000 . 4.390 4.071 1.863 4.467 0.077 12 0 "[ . 1 . 2]" 1
36 1 4 LEU MD2 1 54 THR HA 0.000 . 6.530 4.309 2.896 5.188 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU MD2 1 57 VAL MG1 0.000 . 9.330 6.006 4.465 6.817 . 0 0 "[ . 1 . 2]" 1
38 1 4 LEU MD2 1 57 VAL MG2 0.000 . 9.330 4.557 2.786 5.661 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU MD2 1 66 LEU HA 0.000 . 4.390 3.159 1.728 4.397 0.007 6 0 "[ . 1 . 2]" 1
40 1 4 LEU QD 1 5 LYS H 0.000 . 7.630 3.731 2.687 4.163 . 0 0 "[ . 1 . 2]" 1
41 1 4 LEU QD 1 40 ALA HA 0.000 . 5.770 5.022 4.223 5.775 0.005 16 0 "[ . 1 . 2]" 1
42 1 4 LEU QD 1 42 LEU QD 0.000 . 8.530 1.965 1.527 2.222 . 0 0 "[ . 1 . 2]" 1
43 1 4 LEU QD 1 54 THR H 0.000 . 7.630 3.356 2.672 4.249 . 0 0 "[ . 1 . 2]" 1
44 1 4 LEU QD 1 57 VAL QG 0.000 . 7.520 3.009 2.088 4.312 . 0 0 "[ . 1 . 2]" 1
45 1 4 LEU QD 1 64 ALA HA 0.000 . 7.730 4.902 3.994 5.711 . 0 0 "[ . 1 . 2]" 1
46 1 5 LYS H 1 6 ILE H 0.000 . 4.690 4.433 4.310 4.562 . 0 0 "[ . 1 . 2]" 1
47 1 5 LYS H 1 65 THR H 0.000 . 4.010 3.000 2.765 3.313 . 0 0 "[ . 1 . 2]" 1
48 1 5 LYS H 1 66 LEU HA 0.000 . 3.950 3.419 2.217 3.881 . 0 0 "[ . 1 . 2]" 1
49 1 5 LYS H 1 67 ALA H 0.000 . 4.970 3.284 2.611 4.369 . 0 0 "[ . 1 . 2]" 1
50 1 5 LYS HA 1 6 ILE H 0.000 . 2.960 2.181 2.146 2.287 . 0 0 "[ . 1 . 2]" 1
51 1 5 LYS HA 1 39 THR HA 0.000 . 3.610 2.449 1.980 3.111 . 0 0 "[ . 1 . 2]" 1
52 1 5 LYS HA 1 39 THR MG 0.000 . 4.480 2.945 1.828 3.901 . 0 0 "[ . 1 . 2]" 1
53 1 5 LYS HA 1 40 ALA H 0.000 . 4.790 3.151 2.481 3.557 . 0 0 "[ . 1 . 2]" 1
54 1 5 LYS QB 1 6 ILE H 0.000 . 4.490 3.464 2.909 3.790 . 0 0 "[ . 1 . 2]" 1
55 1 5 LYS QB 1 65 THR H 0.000 . 6.380 3.565 3.089 4.589 . 0 0 "[ . 1 . 2]" 1
56 1 5 LYS QB 1 65 THR MG 0.000 . 5.980 4.680 3.838 5.997 0.017 20 0 "[ . 1 . 2]" 1
57 1 5 LYS QB 1 67 ALA MB 0.000 . 5.080 2.765 1.870 3.984 . 0 0 "[ . 1 . 2]" 1
58 1 5 LYS QE 1 65 THR HB 0.000 . 4.270 3.750 2.405 4.312 0.042 3 0 "[ . 1 . 2]" 1
59 1 5 LYS QE 1 67 ALA MB 0.000 . 7.400 3.957 1.882 5.325 . 0 0 "[ . 1 . 2]" 1
60 1 6 ILE H 1 6 ILE HB 0.000 . 3.210 2.669 2.212 3.194 . 0 0 "[ . 1 . 2]" 1
61 1 6 ILE H 1 7 THR H 0.000 . 5.310 4.518 4.374 4.611 . 0 0 "[ . 1 . 2]" 1
62 1 6 ILE H 1 39 THR HA 0.000 . 4.200 3.087 2.387 3.661 . 0 0 "[ . 1 . 2]" 1
63 1 6 ILE H 1 57 VAL QG 0.000 . 8.090 5.676 5.285 6.114 . 0 0 "[ . 1 . 2]" 1
64 1 6 ILE HA 1 6 ILE MD 0.000 . 3.770 2.878 1.912 3.830 0.060 20 0 "[ . 1 . 2]" 1
65 1 6 ILE HA 1 7 THR H 0.000 . 2.960 2.212 2.101 2.354 . 0 0 "[ . 1 . 2]" 1
66 1 6 ILE HA 1 64 ALA HA 0.000 . 2.620 2.430 2.123 2.681 0.061 17 0 "[ . 1 . 2]" 1
67 1 6 ILE HA 1 64 ALA MB 0.000 . 5.750 2.728 2.194 3.300 . 0 0 "[ . 1 . 2]" 1
68 1 6 ILE HA 1 65 THR H 0.000 . 5.500 3.661 3.089 4.084 . 0 0 "[ . 1 . 2]" 1
69 1 6 ILE HB 1 6 ILE MD 0.000 . 3.430 2.428 2.046 3.238 . 0 0 "[ . 1 . 2]" 1
70 1 6 ILE HB 1 39 THR HA 0.000 . 5.500 4.788 3.629 5.476 . 0 0 "[ . 1 . 2]" 1
71 1 6 ILE MG 1 7 THR H 0.000 . 5.690 3.384 2.050 4.217 . 0 0 "[ . 1 . 2]" 1
72 1 6 ILE MG 1 9 MET H 0.000 . 6.530 3.620 2.556 5.778 . 0 0 "[ . 1 . 2]" 1
73 1 6 ILE MG 1 63 LYS H 0.000 . 6.530 5.531 3.276 6.550 0.020 3 0 "[ . 1 . 2]" 1
74 1 6 ILE MG 1 64 ALA HA 0.000 . 6.500 4.892 3.597 5.266 . 0 0 "[ . 1 . 2]" 1
75 1 6 ILE MD 1 62 TYR HB2 0.000 . 5.100 3.835 2.389 5.127 0.027 1 0 "[ . 1 . 2]" 1
76 1 6 ILE MD 1 62 TYR HB3 0.000 . 5.100 3.642 2.161 5.121 0.021 12 0 "[ . 1 . 2]" 1
77 1 6 ILE MD 1 62 TYR QB 0.000 . 4.440 3.288 2.060 4.475 0.035 4 0 "[ . 1 . 2]" 1
78 1 7 THR H 1 7 THR HB 0.000 . 3.760 3.342 3.060 3.565 . 0 0 "[ . 1 . 2]" 1
79 1 7 THR H 1 8 GLY HA3 0.000 . 5.500 4.350 3.981 4.685 . 0 0 "[ . 1 . 2]" 1
80 1 7 THR H 1 8 GLY HA2 0.000 . 5.500 4.955 4.428 5.692 0.192 11 0 "[ . 1 . 2]" 1
81 1 7 THR H 1 8 GLY QA 0.000 . 5.020 4.077 3.710 4.478 . 0 0 "[ . 1 . 2]" 1
82 1 7 THR H 1 62 TYR QB 0.000 . 6.380 4.557 3.538 5.268 . 0 0 "[ . 1 . 2]" 1
83 1 7 THR H 1 63 LYS H 0.000 . 4.140 3.821 3.031 4.306 0.166 13 0 "[ . 1 . 2]" 1
84 1 7 THR HA 1 7 THR MG 0.000 . 3.550 2.032 1.909 2.181 . 0 0 "[ . 1 . 2]" 1
85 1 7 THR HA 1 9 MET H 0.000 . 3.830 3.689 3.016 3.959 0.129 13 0 "[ . 1 . 2]" 1
86 1 7 THR HB 1 63 LYS H 0.000 . 5.500 4.763 3.556 5.529 0.029 10 0 "[ . 1 . 2]" 1
87 1 7 THR HG1 1 9 MET H 0.000 . 5.500 5.515 5.107 5.640 0.140 15 0 "[ . 1 . 2]" 1
88 1 7 THR HG1 1 64 ALA HA 0.000 . 2.400 2.412 2.249 2.487 0.087 17 0 "[ . 1 . 2]" 1
89 1 8 GLY QA 1 62 TYR HA 0.000 . 4.550 3.350 2.733 4.613 0.063 14 0 "[ . 1 . 2]" 1
90 1 8 GLY QA 1 62 TYR QB 0.000 . 5.580 3.006 1.631 4.703 . 0 0 "[ . 1 . 2]" 1
91 1 8 GLY QA 1 63 LYS H 0.000 . 6.040 2.524 1.673 4.002 . 0 0 "[ . 1 . 2]" 1
92 1 9 MET H 1 9 MET QB 0.000 . 3.790 2.884 2.210 3.455 . 0 0 "[ . 1 . 2]" 1
93 1 9 MET H 1 9 MET ME 0.000 . 6.530 4.656 3.002 6.107 . 0 0 "[ . 1 . 2]" 1
94 1 9 MET HA 1 9 MET QG 0.000 . 3.800 2.672 2.106 3.423 . 0 0 "[ . 1 . 2]" 1
95 1 9 MET HA 1 10 THR MG 0.000 . 5.070 4.692 4.156 5.101 0.031 13 0 "[ . 1 . 2]" 1
96 1 9 MET HB2 1 14 CYS HB2 0.000 . 6.510 3.728 1.925 6.662 0.152 18 0 "[ . 1 . 2]" 1
97 1 9 MET HB2 1 14 CYS HB3 0.000 . 6.510 3.949 2.949 6.394 . 0 0 "[ . 1 . 2]" 1
98 1 9 MET HB3 1 14 CYS HB2 0.000 . 6.510 3.206 1.869 4.924 . 0 0 "[ . 1 . 2]" 1
99 1 9 MET HB3 1 14 CYS HB3 0.000 . 6.510 3.614 1.983 6.030 . 0 0 "[ . 1 . 2]" 1
100 1 9 MET QB 1 11 CYS H 0.000 . 5.330 3.992 2.933 5.577 0.247 18 0 "[ . 1 . 2]" 1
101 1 9 MET QB 1 14 CYS QB 0.000 . 5.040 2.575 1.789 4.209 . 0 0 "[ . 1 . 2]" 1
102 1 9 MET HG2 1 14 CYS HB2 0.000 . 6.380 4.621 3.161 6.385 0.005 18 0 "[ . 1 . 2]" 1
103 1 9 MET HG2 1 14 CYS HB3 0.000 . 6.380 4.834 3.511 6.466 0.086 18 0 "[ . 1 . 2]" 1
104 1 9 MET HG3 1 14 CYS HB2 0.000 . 6.380 4.087 2.170 6.214 . 0 0 "[ . 1 . 2]" 1
105 1 9 MET HG3 1 14 CYS HB3 0.000 . 6.380 4.326 2.396 6.441 0.061 20 0 "[ . 1 . 2]" 1
106 1 9 MET QG 1 14 CYS QB 0.000 . 5.120 3.269 2.077 4.927 . 0 0 "[ . 1 . 2]" 1
107 1 10 THR H 1 10 THR HB 0.000 . 3.360 3.210 2.065 3.526 0.166 18 0 "[ . 1 . 2]" 1
108 1 10 THR H 1 11 CYS H 0.000 . 3.760 2.350 1.766 3.954 0.194 18 0 "[ . 1 . 2]" 1
109 1 10 THR H 1 11 CYS HB2 0.000 . 5.500 5.357 4.571 5.677 0.177 3 0 "[ . 1 . 2]" 1
110 1 10 THR HA 1 10 THR HB 0.000 . 2.930 2.798 2.544 2.918 . 0 0 "[ . 1 . 2]" 1
111 1 10 THR HA 1 11 CYS H 0.000 . 3.550 3.375 2.880 3.564 0.014 7 0 "[ . 1 . 2]" 1
112 1 10 THR HB 1 11 CYS H 0.000 . 3.730 3.291 1.465 3.955 0.225 12 0 "[ . 1 . 2]" 1
113 1 11 CYS HA 1 11 CYS HB2 0.000 . 2.770 2.745 2.433 2.955 0.185 6 0 "[ . 1 . 2]" 1
114 1 11 CYS HA 1 11 CYS HB3 0.000 . 2.740 2.303 2.216 2.761 0.021 20 0 "[ . 1 . 2]" 1
115 1 11 CYS HA 1 35 TYR QB 0.000 . 2.990 2.775 1.827 3.435 0.445 20 0 "[ . 1 . 2]" 1
116 1 12 ASP HA 1 14 CYS H 0.000 . 4.790 4.488 3.947 4.842 0.052 16 0 "[ . 1 . 2]" 1
117 1 12 ASP HA 1 15 ALA H 0.000 . 4.570 3.737 3.022 4.363 . 0 0 "[ . 1 . 2]" 1
118 1 12 ASP HA 1 15 ALA MB 0.000 . 5.010 3.040 1.976 3.911 . 0 0 "[ . 1 . 2]" 1
119 1 12 ASP HA 1 35 TYR QB 0.000 . 3.310 2.639 1.980 3.133 . 0 0 "[ . 1 . 2]" 1
120 1 12 ASP QB 1 35 TYR QB 0.000 . 4.800 3.420 2.478 4.093 . 0 0 "[ . 1 . 2]" 1
121 1 13 SER HA 1 16 ALA H 0.000 . 4.910 4.882 4.650 5.117 0.207 17 0 "[ . 1 . 2]" 1
122 1 13 SER HA 1 16 ALA MB 0.000 . 4.020 2.858 2.417 3.649 . 0 0 "[ . 1 . 2]" 1
123 1 14 CYS H 1 14 CYS QB 0.000 . 3.810 2.759 2.201 2.924 . 0 0 "[ . 1 . 2]" 1
124 1 14 CYS H 1 15 ALA H 0.000 . 3.300 2.644 2.392 2.886 . 0 0 "[ . 1 . 2]" 1
125 1 14 CYS HA 1 16 ALA H 0.000 . 3.830 3.635 3.486 3.760 . 0 0 "[ . 1 . 2]" 1
126 1 14 CYS HA 1 17 HIS H 0.000 . 3.580 3.460 3.140 3.612 0.032 20 0 "[ . 1 . 2]" 1
127 1 14 CYS HA 1 17 HIS HB2 0.000 . 3.730 3.526 2.733 3.757 0.027 14 0 "[ . 1 . 2]" 1
128 1 14 CYS HA 1 17 HIS HB3 0.000 . 3.730 3.578 2.975 3.769 0.039 18 0 "[ . 1 . 2]" 1
129 1 14 CYS HA 1 17 HIS QB 0.000 . 3.500 3.138 2.651 3.345 . 0 0 "[ . 1 . 2]" 1
130 1 14 CYS HA 1 18 VAL QG 0.000 . 6.720 3.756 3.074 4.146 . 0 0 "[ . 1 . 2]" 1
131 1 14 CYS HB2 1 15 ALA H 0.000 . 4.820 2.670 2.363 3.680 . 0 0 "[ . 1 . 2]" 1
132 1 14 CYS HB3 1 15 ALA H 0.000 . 4.820 3.836 2.308 4.164 . 0 0 "[ . 1 . 2]" 1
133 1 14 CYS QB 1 15 ALA H 0.000 . 4.350 2.564 2.285 2.948 . 0 0 "[ . 1 . 2]" 1
134 1 15 ALA H 1 16 ALA H 0.000 . 3.580 3.388 3.267 3.538 . 0 0 "[ . 1 . 2]" 1
135 1 15 ALA HA 1 18 VAL HB 0.000 . 3.360 2.933 2.646 3.334 . 0 0 "[ . 1 . 2]" 1
136 1 15 ALA HA 1 18 VAL MG1 0.000 . 5.570 4.048 3.729 4.613 . 0 0 "[ . 1 . 2]" 1
137 1 15 ALA HA 1 18 VAL MG2 0.000 . 5.570 3.404 2.799 4.158 . 0 0 "[ . 1 . 2]" 1
138 1 15 ALA HA 1 18 VAL QG 0.000 . 4.810 3.197 2.761 3.731 . 0 0 "[ . 1 . 2]" 1
139 1 15 ALA HA 1 33 VAL HB 0.000 . 4.850 3.959 3.002 4.802 . 0 0 "[ . 1 . 2]" 1
140 1 15 ALA HA 1 33 VAL QG 0.000 . 5.170 3.155 2.383 3.804 . 0 0 "[ . 1 . 2]" 1
141 1 15 ALA MB 1 33 VAL HB 0.000 . 3.430 2.564 1.999 3.063 . 0 0 "[ . 1 . 2]" 1
142 1 15 ALA MB 1 33 VAL QG 0.000 . 7.190 2.613 1.862 3.263 . 0 0 "[ . 1 . 2]" 1
143 1 15 ALA MB 1 35 TYR H 0.000 . 6.530 3.660 2.797 4.358 . 0 0 "[ . 1 . 2]" 1
144 1 15 ALA MB 1 35 TYR HA 0.000 . 5.290 2.911 2.171 3.832 . 0 0 "[ . 1 . 2]" 1
145 1 15 ALA MB 1 35 TYR QB 0.000 . 4.370 2.524 1.742 3.359 . 0 0 "[ . 1 . 2]" 1
146 1 15 ALA MB 1 35 TYR QD 0.000 . 6.310 2.336 1.443 4.781 . 0 0 "[ . 1 . 2]" 1
147 1 16 ALA H 1 17 HIS H 0.000 . 2.400 1.999 1.814 2.147 . 0 0 "[ . 1 . 2]" 1
148 1 16 ALA H 1 18 VAL H 0.000 . 4.380 2.360 2.255 2.611 . 0 0 "[ . 1 . 2]" 1
149 1 16 ALA H 1 19 LYS H 0.000 . 5.310 3.170 2.907 3.445 . 0 0 "[ . 1 . 2]" 1
150 1 16 ALA HA 1 19 LYS H 0.000 . 4.720 3.026 2.752 3.286 . 0 0 "[ . 1 . 2]" 1
151 1 16 ALA HA 1 19 LYS HB2 0.000 . 3.210 3.027 2.594 3.263 0.053 16 0 "[ . 1 . 2]" 1
152 1 16 ALA HA 1 19 LYS HB3 0.000 . 3.110 2.228 1.845 2.827 . 0 0 "[ . 1 . 2]" 1
153 1 16 ALA HA 1 19 LYS QD 0.000 . 5.080 3.220 2.362 4.276 . 0 0 "[ . 1 . 2]" 1
154 1 16 ALA HA 1 20 GLU H 0.000 . 5.190 3.961 3.720 4.151 . 0 0 "[ . 1 . 2]" 1
155 1 16 ALA HA 1 33 VAL HB 0.000 . 5.500 4.890 3.944 5.540 0.040 19 0 "[ . 1 . 2]" 1
156 1 17 HIS H 1 17 HIS HA 0.000 . 2.830 2.825 2.795 2.847 0.017 19 0 "[ . 1 . 2]" 1
157 1 17 HIS H 1 18 VAL H 0.000 . 4.420 2.558 2.493 2.668 . 0 0 "[ . 1 . 2]" 1
158 1 17 HIS H 1 19 LYS H 0.000 . 5.280 3.933 3.750 4.154 . 0 0 "[ . 1 . 2]" 1
159 1 17 HIS H 1 20 GLU H 0.000 . 5.500 4.519 4.403 4.659 . 0 0 "[ . 1 . 2]" 1
160 1 17 HIS HA 1 17 HIS HB2 0.000 . 2.900 2.658 2.516 2.829 . 0 0 "[ . 1 . 2]" 1
161 1 17 HIS HA 1 17 HIS HB3 0.000 . 2.900 2.971 2.880 3.013 0.113 5 0 "[ . 1 . 2]" 1
162 1 17 HIS HA 1 17 HIS QB 0.000 . 2.680 2.478 2.397 2.543 . 0 0 "[ . 1 . 2]" 1
163 1 17 HIS HA 1 18 VAL H 0.000 . 3.450 3.494 3.462 3.517 0.067 17 0 "[ . 1 . 2]" 1
164 1 17 HIS HA 1 19 LYS H 0.000 . 5.340 4.288 4.097 4.486 . 0 0 "[ . 1 . 2]" 1
165 1 17 HIS HA 1 20 GLU H 0.000 . 4.070 3.169 2.944 3.382 . 0 0 "[ . 1 . 2]" 1
166 1 17 HIS HA 1 20 GLU QB 0.000 . 5.110 2.422 2.116 2.694 . 0 0 "[ . 1 . 2]" 1
167 1 17 HIS HA 1 21 ALA H 0.000 . 4.660 4.011 3.838 4.164 . 0 0 "[ . 1 . 2]" 1
168 1 17 HIS HB2 1 18 VAL H 0.000 . 4.140 3.564 3.337 3.854 . 0 0 "[ . 1 . 2]" 1
169 1 17 HIS HB3 1 18 VAL H 0.000 . 4.140 2.718 2.475 3.069 . 0 0 "[ . 1 . 2]" 1
170 1 17 HIS QB 1 18 VAL H 0.000 . 3.830 2.631 2.423 2.836 . 0 0 "[ . 1 . 2]" 1
171 1 17 HIS HD2 1 21 ALA H 0.000 . 3.980 3.847 3.288 4.078 0.098 7 0 "[ . 1 . 2]" 1
172 1 18 VAL H 1 18 VAL HB 0.000 . 3.240 2.428 2.286 2.701 . 0 0 "[ . 1 . 2]" 1
173 1 18 VAL H 1 19 LYS H 0.000 . 3.240 2.599 2.544 2.697 . 0 0 "[ . 1 . 2]" 1
174 1 18 VAL H 1 20 GLU H 0.000 . 3.920 3.980 3.955 4.012 0.092 3 0 "[ . 1 . 2]" 1
175 1 18 VAL H 1 21 ALA H 0.000 . 5.190 4.696 4.591 4.785 . 0 0 "[ . 1 . 2]" 1
176 1 18 VAL H 1 60 LEU QD 0.000 . 8.100 4.858 3.736 6.709 . 0 0 "[ . 1 . 2]" 1
177 1 18 VAL HA 1 20 GLU H 0.000 . 4.720 4.335 4.247 4.433 . 0 0 "[ . 1 . 2]" 1
178 1 18 VAL HA 1 21 ALA H 0.000 . 5.130 3.422 3.224 3.632 . 0 0 "[ . 1 . 2]" 1
179 1 18 VAL HA 1 21 ALA MB 0.000 . 4.850 2.691 2.436 2.903 . 0 0 "[ . 1 . 2]" 1
180 1 18 VAL HA 1 22 LEU H 0.000 . 4.850 3.920 3.686 4.068 . 0 0 "[ . 1 . 2]" 1
181 1 18 VAL HA 1 60 LEU QD 0.000 . 6.730 3.221 1.917 4.921 . 0 0 "[ . 1 . 2]" 1
182 1 18 VAL HB 1 19 LYS H 0.000 . 3.610 2.626 2.443 2.770 . 0 0 "[ . 1 . 2]" 1
183 1 18 VAL HB 1 33 VAL MG1 0.000 . 4.920 3.846 3.019 4.841 . 0 0 "[ . 1 . 2]" 1
184 1 18 VAL HB 1 33 VAL MG2 0.000 . 4.920 4.377 3.047 4.968 0.048 10 0 "[ . 1 . 2]" 1
185 1 18 VAL HB 1 33 VAL QG 0.000 . 4.140 3.517 2.894 4.161 0.021 9 0 "[ . 1 . 2]" 1
186 1 18 VAL MG1 1 57 VAL HA 0.000 . 4.670 3.476 2.816 4.021 . 0 0 "[ . 1 . 2]" 1
187 1 18 VAL MG2 1 57 VAL HA 0.000 . 4.670 3.921 3.169 4.700 0.030 17 0 "[ . 1 . 2]" 1
188 1 18 VAL QG 1 19 LYS H 0.000 . 8.090 3.143 2.985 3.255 . 0 0 "[ . 1 . 2]" 1
189 1 18 VAL QG 1 33 VAL QG 0.000 . 8.380 3.076 2.135 3.622 . 0 0 "[ . 1 . 2]" 1
190 1 18 VAL QG 1 40 ALA MB 0.000 . 6.200 3.858 3.057 4.765 . 0 0 "[ . 1 . 2]" 1
191 1 18 VAL QG 1 57 VAL H 0.000 . 8.090 4.709 4.350 5.453 . 0 0 "[ . 1 . 2]" 1
192 1 18 VAL QG 1 57 VAL HA 0.000 . 4.160 3.195 2.736 3.802 . 0 0 "[ . 1 . 2]" 1
193 1 19 LYS H 1 19 LYS HB2 0.000 . 3.330 2.672 2.242 3.065 . 0 0 "[ . 1 . 2]" 1
194 1 19 LYS H 1 19 LYS HB3 0.000 . 3.300 2.402 2.093 2.834 . 0 0 "[ . 1 . 2]" 1
195 1 19 LYS H 1 20 GLU H 0.000 . 3.700 2.648 2.612 2.695 . 0 0 "[ . 1 . 2]" 1
196 1 19 LYS H 1 21 ALA H 0.000 . 4.320 4.286 4.116 4.350 0.030 16 0 "[ . 1 . 2]" 1
197 1 19 LYS H 1 33 VAL QG 0.000 . 7.870 3.348 2.730 4.245 . 0 0 "[ . 1 . 2]" 1
198 1 19 LYS HA 1 19 LYS HB2 0.000 . 2.680 2.408 2.269 2.625 . 0 0 "[ . 1 . 2]" 1
199 1 19 LYS HA 1 19 LYS HG2 0.000 . 4.200 2.975 2.217 3.941 . 0 0 "[ . 1 . 2]" 1
200 1 19 LYS HA 1 19 LYS HG3 0.000 . 4.200 3.038 2.645 3.388 . 0 0 "[ . 1 . 2]" 1
201 1 19 LYS HA 1 21 ALA H 0.000 . 4.970 4.665 4.494 4.783 . 0 0 "[ . 1 . 2]" 1
202 1 19 LYS HA 1 22 LEU H 0.000 . 4.570 3.434 3.282 3.644 . 0 0 "[ . 1 . 2]" 1
203 1 19 LYS HA 1 22 LEU HB2 0.000 . 3.360 2.372 2.117 2.785 . 0 0 "[ . 1 . 2]" 1
204 1 19 LYS HA 1 22 LEU HB3 0.000 . 3.610 3.582 3.067 3.688 0.078 16 0 "[ . 1 . 2]" 1
205 1 19 LYS HA 1 22 LEU QD 0.000 . 7.290 2.917 2.176 3.922 . 0 0 "[ . 1 . 2]" 1
206 1 19 LYS HA 1 23 GLU H 0.000 . 4.790 3.794 3.618 3.905 . 0 0 "[ . 1 . 2]" 1
207 1 19 LYS HA 1 31 ALA MB 0.000 . 4.140 3.023 2.273 3.761 . 0 0 "[ . 1 . 2]" 1
208 1 19 LYS HA 1 33 VAL MG1 0.000 . 6.160 4.102 3.060 5.852 . 0 0 "[ . 1 . 2]" 1
209 1 19 LYS HA 1 33 VAL MG2 0.000 . 6.160 3.668 2.732 4.257 . 0 0 "[ . 1 . 2]" 1
210 1 19 LYS HA 1 33 VAL QG 0.000 . 4.870 3.205 2.717 3.819 . 0 0 "[ . 1 . 2]" 1
211 1 19 LYS HB2 1 19 LYS HG2 0.000 . 2.830 2.904 2.784 2.983 0.153 5 0 "[ . 1 . 2]" 1
212 1 19 LYS HB2 1 19 LYS HG3 0.000 . 2.830 2.342 2.206 2.828 . 0 0 "[ . 1 . 2]" 1
213 1 19 LYS HB2 1 19 LYS QG 0.000 . 2.470 2.240 2.131 2.522 0.052 16 0 "[ . 1 . 2]" 1
214 1 19 LYS HB2 1 19 LYS HE2 0.000 . 4.450 4.069 3.392 4.507 0.057 8 0 "[ . 1 . 2]" 1
215 1 19 LYS HB2 1 19 LYS HE3 0.000 . 4.450 4.284 3.728 4.572 0.122 13 0 "[ . 1 . 2]" 1
216 1 19 LYS HB2 1 19 LYS QE 0.000 . 4.140 3.655 3.303 3.935 . 0 0 "[ . 1 . 2]" 1
217 1 19 LYS HB2 1 20 GLU H 0.000 . 4.350 3.938 3.634 4.144 . 0 0 "[ . 1 . 2]" 1
218 1 19 LYS HB2 1 33 VAL QG 0.000 . 5.510 2.087 1.625 3.417 . 0 0 "[ . 1 . 2]" 1
219 1 19 LYS HB3 1 20 GLU H 0.000 . 3.420 2.682 2.536 2.981 . 0 0 "[ . 1 . 2]" 1
220 1 19 LYS HB3 1 33 VAL QG 0.000 . 5.820 3.163 2.474 4.808 . 0 0 "[ . 1 . 2]" 1
221 1 19 LYS QG 1 20 GLU H 0.000 . 6.380 3.558 2.913 4.359 . 0 0 "[ . 1 . 2]" 1
222 1 19 LYS QG 1 20 GLU HA 0.000 . 5.670 3.721 3.114 4.881 . 0 0 "[ . 1 . 2]" 1
223 1 20 GLU H 1 21 ALA H 0.000 . 3.860 2.765 2.649 2.824 . 0 0 "[ . 1 . 2]" 1
224 1 20 GLU H 1 22 LEU H 0.000 . 4.540 4.013 3.938 4.097 . 0 0 "[ . 1 . 2]" 1
225 1 20 GLU HA 1 20 GLU QG 0.000 . 3.790 2.316 2.038 2.743 . 0 0 "[ . 1 . 2]" 1
226 1 20 GLU HA 1 23 GLU H 0.000 . 3.980 3.524 3.294 3.704 . 0 0 "[ . 1 . 2]" 1
227 1 20 GLU HA 1 23 GLU QB 0.000 . 3.960 2.811 2.204 3.163 . 0 0 "[ . 1 . 2]" 1
228 1 20 GLU HA 1 24 LYS H 0.000 . 4.420 4.234 4.032 4.428 0.008 12 0 "[ . 1 . 2]" 1
229 1 20 GLU QG 1 23 GLU QB 0.000 . 4.560 4.225 3.670 4.601 0.041 8 0 "[ . 1 . 2]" 1
230 1 21 ALA H 1 22 LEU H 0.000 . 3.550 2.705 2.630 2.775 . 0 0 "[ . 1 . 2]" 1
231 1 21 ALA H 1 22 LEU QD 0.000 . 8.100 4.818 4.265 5.400 . 0 0 "[ . 1 . 2]" 1
232 1 21 ALA H 1 23 GLU H 0.000 . 5.310 4.274 4.014 4.533 . 0 0 "[ . 1 . 2]" 1
233 1 21 ALA H 1 24 LYS H 0.000 . 4.880 4.677 4.621 4.735 . 0 0 "[ . 1 . 2]" 1
234 1 21 ALA HA 1 24 LYS H 0.000 . 4.760 3.457 3.272 3.621 . 0 0 "[ . 1 . 2]" 1
235 1 21 ALA HA 1 24 LYS HB2 0.000 . 4.260 3.015 2.248 4.289 0.029 19 0 "[ . 1 . 2]" 1
236 1 21 ALA HA 1 24 LYS HB3 0.000 . 4.260 3.191 2.348 4.110 . 0 0 "[ . 1 . 2]" 1
237 1 21 ALA HA 1 24 LYS QB 0.000 . 3.850 2.467 2.222 2.892 . 0 0 "[ . 1 . 2]" 1
238 1 21 ALA HA 1 24 LYS QD 0.000 . 5.820 3.336 1.902 4.905 . 0 0 "[ . 1 . 2]" 1
239 1 21 ALA HA 1 25 VAL H 0.000 . 5.310 4.918 4.669 5.260 . 0 0 "[ . 1 . 2]" 1
240 1 21 ALA MB 1 60 LEU HG 0.000 . 3.430 2.758 1.835 3.514 0.084 11 0 "[ . 1 . 2]" 1
241 1 22 LEU H 1 22 LEU HB2 0.000 . 3.210 2.119 2.045 2.266 . 0 0 "[ . 1 . 2]" 1
242 1 22 LEU H 1 22 LEU HB3 0.000 . 3.980 3.394 3.166 3.532 . 0 0 "[ . 1 . 2]" 1
243 1 22 LEU H 1 22 LEU HG 0.000 . 4.510 3.766 2.670 4.567 0.057 13 0 "[ . 1 . 2]" 1
244 1 22 LEU H 1 23 GLU H 0.000 . 3.330 2.704 2.610 2.790 . 0 0 "[ . 1 . 2]" 1
245 1 22 LEU H 1 24 LYS H 0.000 . 5.500 3.816 3.725 3.949 . 0 0 "[ . 1 . 2]" 1
246 1 22 LEU H 1 25 VAL H 0.000 . 5.310 5.004 4.826 5.267 . 0 0 "[ . 1 . 2]" 1
247 1 22 LEU HA 1 22 LEU HG 0.000 . 3.670 2.972 2.517 3.616 . 0 0 "[ . 1 . 2]" 1
248 1 22 LEU HA 1 24 LYS H 0.000 . 4.140 3.997 3.905 4.123 . 0 0 "[ . 1 . 2]" 1
249 1 22 LEU HA 1 25 VAL H 0.000 . 4.910 3.557 3.278 3.835 . 0 0 "[ . 1 . 2]" 1
250 1 22 LEU HA 1 25 VAL MG1 0.000 . 4.700 4.594 4.355 4.764 0.064 8 0 "[ . 1 . 2]" 1
251 1 22 LEU HA 1 25 VAL MG2 0.000 . 3.430 2.583 2.084 2.895 . 0 0 "[ . 1 . 2]" 1
252 1 22 LEU HA 1 28 VAL QG 0.000 . 5.200 3.700 3.090 4.542 . 0 0 "[ . 1 . 2]" 1
253 1 22 LEU HA 1 56 ALA MB 0.000 . 5.070 3.871 3.266 4.244 . 0 0 "[ . 1 . 2]" 1
254 1 22 LEU HB2 1 31 ALA MB 0.000 . 4.140 3.573 2.828 4.161 0.021 6 0 "[ . 1 . 2]" 1
255 1 22 LEU HB2 1 33 VAL QG 0.000 . 6.130 4.607 4.070 4.909 . 0 0 "[ . 1 . 2]" 1
256 1 22 LEU HB3 1 23 GLU H 0.000 . 4.760 3.016 2.639 3.316 . 0 0 "[ . 1 . 2]" 1
257 1 22 LEU HB3 1 24 LYS H 0.000 . 5.470 4.915 4.687 5.101 . 0 0 "[ . 1 . 2]" 1
258 1 22 LEU HG 1 53 LEU HA 0.000 . 5.500 4.973 4.019 5.547 0.047 17 0 "[ . 1 . 2]" 1
259 1 22 LEU MD1 1 53 LEU HA 0.000 . 5.660 3.709 2.393 5.207 . 0 0 "[ . 1 . 2]" 1
260 1 22 LEU MD2 1 53 LEU HA 0.000 . 5.660 3.663 2.306 5.417 . 0 0 "[ . 1 . 2]" 1
261 1 22 LEU QD 1 53 LEU HA 0.000 . 4.510 2.787 2.289 3.355 . 0 0 "[ . 1 . 2]" 1
262 1 23 GLU H 1 23 GLU HG2 0.000 . 4.260 4.128 3.736 4.448 0.188 5 0 "[ . 1 . 2]" 1
263 1 23 GLU H 1 23 GLU HG3 0.000 . 4.260 3.129 2.796 3.578 . 0 0 "[ . 1 . 2]" 1
264 1 23 GLU H 1 24 LYS H 0.000 . 3.610 2.548 2.495 2.655 . 0 0 "[ . 1 . 2]" 1
265 1 23 GLU H 1 25 VAL H 0.000 . 4.790 4.024 3.897 4.123 . 0 0 "[ . 1 . 2]" 1
266 1 23 GLU HA 1 23 GLU HG2 0.000 . 3.020 2.505 2.182 3.022 0.002 5 0 "[ . 1 . 2]" 1
267 1 23 GLU HA 1 23 GLU HG3 0.000 . 3.020 2.588 2.033 3.048 0.028 14 0 "[ . 1 . 2]" 1
268 1 23 GLU HA 1 23 GLU QG 0.000 . 2.580 2.202 2.003 2.299 . 0 0 "[ . 1 . 2]" 1
269 1 23 GLU HA 1 25 VAL H 0.000 . 4.510 3.579 3.241 3.765 . 0 0 "[ . 1 . 2]" 1
270 1 23 GLU HA 1 28 VAL HB 0.000 . 3.360 2.729 2.264 3.367 0.007 17 0 "[ . 1 . 2]" 1
271 1 23 GLU HA 1 28 VAL MG1 0.000 . 5.690 2.230 1.568 3.066 . 0 0 "[ . 1 . 2]" 1
272 1 23 GLU HA 1 28 VAL MG2 0.000 . 5.690 3.127 2.225 3.747 . 0 0 "[ . 1 . 2]" 1
273 1 23 GLU HA 1 28 VAL QG 0.000 . 4.580 2.109 1.566 2.715 . 0 0 "[ . 1 . 2]" 1
274 1 23 GLU HG2 1 28 VAL MG1 0.000 . 9.650 2.504 1.695 3.438 . 0 0 "[ . 1 . 2]" 1
275 1 23 GLU HG2 1 28 VAL MG2 0.000 . 9.650 4.533 2.718 5.807 . 0 0 "[ . 1 . 2]" 1
276 1 23 GLU HG3 1 28 VAL MG1 0.000 . 9.650 2.595 1.711 3.403 . 0 0 "[ . 1 . 2]" 1
277 1 23 GLU HG3 1 28 VAL MG2 0.000 . 9.650 4.329 2.929 5.199 . 0 0 "[ . 1 . 2]" 1
278 1 23 GLU QG 1 28 VAL QG 0.000 . 8.040 2.121 1.677 2.783 . 0 0 "[ . 1 . 2]" 1
279 1 23 GLU QG 1 31 ALA H 0.000 . 6.380 3.500 2.582 5.199 . 0 0 "[ . 1 . 2]" 1
280 1 23 GLU QG 1 31 ALA MB 0.000 . 5.300 2.499 1.625 3.380 . 0 0 "[ . 1 . 2]" 1
281 1 24 LYS H 1 24 LYS HB2 0.000 . 3.950 2.616 2.087 3.593 . 0 0 "[ . 1 . 2]" 1
282 1 24 LYS H 1 24 LYS HB3 0.000 . 3.950 2.838 2.098 3.555 . 0 0 "[ . 1 . 2]" 1
283 1 24 LYS H 1 24 LYS QB 0.000 . 3.490 2.149 2.065 2.334 . 0 0 "[ . 1 . 2]" 1
284 1 24 LYS H 1 25 VAL H 0.000 . 3.240 2.473 2.430 2.517 . 0 0 "[ . 1 . 2]" 1
285 1 24 LYS HA 1 24 LYS QB 0.000 . 2.590 2.382 2.150 2.541 . 0 0 "[ . 1 . 2]" 1
286 1 24 LYS HB2 1 25 VAL H 0.000 . 5.500 3.830 3.228 4.473 . 0 0 "[ . 1 . 2]" 1
287 1 24 LYS HB3 1 25 VAL H 0.000 . 5.500 3.501 2.944 4.064 . 0 0 "[ . 1 . 2]" 1
288 1 24 LYS QB 1 25 VAL H 0.000 . 5.220 3.190 2.879 3.689 . 0 0 "[ . 1 . 2]" 1
289 1 25 VAL H 1 25 VAL HB 0.000 . 2.930 2.516 2.412 2.653 . 0 0 "[ . 1 . 2]" 1
290 1 25 VAL HA 1 25 VAL MG1 0.000 . 3.680 2.403 2.260 2.507 . 0 0 "[ . 1 . 2]" 1
291 1 25 VAL HA 1 25 VAL MG2 0.000 . 3.430 2.400 2.274 2.494 . 0 0 "[ . 1 . 2]" 1
292 1 25 VAL HA 1 26 PRO QG 0.000 . 4.980 3.748 3.572 3.906 . 0 0 "[ . 1 . 2]" 1
293 1 25 VAL MG1 1 26 PRO HA 0.000 . 4.760 4.216 4.065 4.441 . 0 0 "[ . 1 . 2]" 1
294 1 25 VAL MG1 1 26 PRO QD 0.000 . 5.330 2.211 1.887 2.456 . 0 0 "[ . 1 . 2]" 1
295 1 25 VAL MG1 1 53 LEU HA 0.000 . 5.380 4.775 3.894 5.421 0.041 3 0 "[ . 1 . 2]" 1
296 1 25 VAL MG2 1 26 PRO QD 0.000 . 6.540 3.493 3.305 3.686 . 0 0 "[ . 1 . 2]" 1
297 1 25 VAL MG2 1 53 LEU HA 0.000 . 4.510 4.386 3.535 4.579 0.069 3 0 "[ . 1 . 2]" 1
298 1 26 PRO HA 1 27 GLY H 0.000 . 2.900 2.395 2.139 2.845 . 0 0 "[ . 1 . 2]" 1
299 1 26 PRO HA 1 28 VAL HB 0.000 . 4.510 4.611 4.546 4.691 0.181 19 0 "[ . 1 . 2]" 1
300 1 27 GLY H 1 28 VAL H 0.000 . 3.330 2.171 1.706 2.574 . 0 0 "[ . 1 . 2]" 1
301 1 27 GLY HA3 1 45 VAL H 0.000 . 4.660 3.970 3.522 4.345 . 0 0 "[ . 1 . 2]" 1
302 1 27 GLY HA3 1 45 VAL HB 0.000 . 4.070 3.729 2.781 4.198 0.128 10 0 "[ . 1 . 2]" 1
303 1 27 GLY HA3 1 45 VAL MG1 0.000 . 7.200 4.265 2.512 5.436 . 0 0 "[ . 1 . 2]" 1
304 1 27 GLY HA3 1 45 VAL MG2 0.000 . 7.200 4.352 3.373 5.165 . 0 0 "[ . 1 . 2]" 1
305 1 27 GLY HA2 1 45 VAL H 0.000 . 4.660 3.853 3.470 4.670 0.010 17 0 "[ . 1 . 2]" 1
306 1 27 GLY HA2 1 45 VAL HB 0.000 . 4.070 2.933 2.155 3.756 . 0 0 "[ . 1 . 2]" 1
307 1 27 GLY HA2 1 45 VAL MG1 0.000 . 7.200 3.633 2.290 4.790 . 0 0 "[ . 1 . 2]" 1
308 1 27 GLY HA2 1 45 VAL MG2 0.000 . 7.200 3.230 2.199 4.525 . 0 0 "[ . 1 . 2]" 1
309 1 27 GLY QA 1 45 VAL H 0.000 . 4.350 3.468 3.114 3.998 . 0 0 "[ . 1 . 2]" 1
310 1 27 GLY QA 1 45 VAL HB 0.000 . 3.730 2.821 2.114 3.506 . 0 0 "[ . 1 . 2]" 1
311 1 27 GLY QA 1 45 VAL QG 0.000 . 5.450 2.661 2.116 3.413 . 0 0 "[ . 1 . 2]" 1
312 1 27 GLY QA 1 48 THR MG 0.000 . 6.350 3.026 2.044 3.959 . 0 0 "[ . 1 . 2]" 1
313 1 28 VAL H 1 28 VAL HB 0.000 . 2.960 2.495 2.322 2.880 . 0 0 "[ . 1 . 2]" 1
314 1 28 VAL H 1 29 GLN H 0.000 . 5.500 4.381 4.075 4.575 . 0 0 "[ . 1 . 2]" 1
315 1 28 VAL HA 1 28 VAL HB 0.000 . 2.960 2.983 2.668 3.027 0.067 18 0 "[ . 1 . 2]" 1
316 1 28 VAL HA 1 28 VAL MG1 0.000 . 3.740 2.519 2.268 3.141 . 0 0 "[ . 1 . 2]" 1
317 1 28 VAL HA 1 28 VAL MG2 0.000 . 3.740 2.294 1.959 2.442 . 0 0 "[ . 1 . 2]" 1
318 1 28 VAL HA 1 29 GLN H 0.000 . 3.080 2.223 2.146 2.437 . 0 0 "[ . 1 . 2]" 1
319 1 28 VAL HA 1 30 SER H 0.000 . 4.660 4.011 3.718 4.402 . 0 0 "[ . 1 . 2]" 1
320 1 28 VAL HA 1 44 ILE HA 0.000 . 2.620 2.217 1.848 2.505 . 0 0 "[ . 1 . 2]" 1
321 1 28 VAL HA 1 44 ILE HB 0.000 . 5.500 3.797 2.985 4.393 . 0 0 "[ . 1 . 2]" 1
322 1 28 VAL HA 1 44 ILE MG 0.000 . 3.860 2.236 1.733 2.810 . 0 0 "[ . 1 . 2]" 1
323 1 28 VAL MG1 1 29 GLN H 0.000 . 6.530 2.597 1.657 3.299 . 0 0 "[ . 1 . 2]" 1
324 1 28 VAL MG2 1 29 GLN H 0.000 . 6.530 3.824 2.238 4.171 . 0 0 "[ . 1 . 2]" 1
325 1 28 VAL QG 1 29 GLN H 0.000 . 6.060 2.493 1.655 3.177 . 0 0 "[ . 1 . 2]" 1
326 1 28 VAL QG 1 30 SER H 0.000 . 6.970 2.769 2.394 3.224 . 0 0 "[ . 1 . 2]" 1
327 1 28 VAL QG 1 30 SER HA 0.000 . 5.790 3.512 3.090 3.856 . 0 0 "[ . 1 . 2]" 1
328 1 28 VAL QG 1 42 LEU QD 0.000 . 7.960 2.414 1.500 3.476 . 0 0 "[ . 1 . 2]" 1
329 1 28 VAL QG 1 43 ALA H 0.000 . 8.090 4.018 3.586 4.402 . 0 0 "[ . 1 . 2]" 1
330 1 28 VAL QG 1 44 ILE HA 0.000 . 5.920 3.208 2.494 3.571 . 0 0 "[ . 1 . 2]" 1
331 1 29 GLN H 1 30 SER H 0.000 . 3.240 2.204 1.801 2.533 . 0 0 "[ . 1 . 2]" 1
332 1 29 GLN H 1 44 ILE HA 0.000 . 4.140 2.598 2.278 3.024 . 0 0 "[ . 1 . 2]" 1
333 1 29 GLN QB 1 43 ALA MB 0.000 . 6.750 2.744 2.091 3.855 . 0 0 "[ . 1 . 2]" 1
334 1 29 GLN QG 1 30 SER H 0.000 . 6.380 3.927 2.306 4.475 . 0 0 "[ . 1 . 2]" 1
335 1 29 GLN QG 1 44 ILE HA 0.000 . 6.380 4.518 2.747 6.034 . 0 0 "[ . 1 . 2]" 1
336 1 29 GLN QG 1 45 VAL QG 0.000 . 7.320 3.313 2.318 4.584 . 0 0 "[ . 1 . 2]" 1
337 1 30 SER H 1 31 ALA H 0.000 . 5.500 4.191 3.721 4.370 . 0 0 "[ . 1 . 2]" 1
338 1 30 SER H 1 43 ALA H 0.000 . 3.390 3.263 3.062 3.434 0.044 20 0 "[ . 1 . 2]" 1
339 1 30 SER H 1 43 ALA MB 0.000 . 5.910 2.609 2.228 2.934 . 0 0 "[ . 1 . 2]" 1
340 1 30 SER HA 1 31 ALA H 0.000 . 2.830 2.229 2.134 2.433 . 0 0 "[ . 1 . 2]" 1
341 1 30 SER HA 1 31 ALA MB 0.000 . 5.130 3.914 3.748 4.119 . 0 0 "[ . 1 . 2]" 1
342 1 30 SER QB 1 43 ALA H 0.000 . 6.380 3.524 2.705 3.958 . 0 0 "[ . 1 . 2]" 1
343 1 30 SER QB 1 43 ALA MB 0.000 . 7.400 2.392 1.871 3.344 . 0 0 "[ . 1 . 2]" 1
344 1 30 SER HG 1 31 ALA H 0.000 . 5.500 4.646 3.875 5.177 . 0 0 "[ . 1 . 2]" 1
345 1 31 ALA H 1 32 LEU H 0.000 . 5.500 4.032 3.411 4.429 . 0 0 "[ . 1 . 2]" 1
346 1 31 ALA HA 1 32 LEU H 0.000 . 2.930 2.204 2.125 2.357 . 0 0 "[ . 1 . 2]" 1
347 1 31 ALA HA 1 32 LEU QB 0.000 . 4.920 4.331 3.870 4.702 . 0 0 "[ . 1 . 2]" 1
348 1 31 ALA HA 1 42 LEU HA 0.000 . 2.400 2.221 1.754 2.469 0.069 5 0 "[ . 1 . 2]" 1
349 1 31 ALA HA 1 42 LEU QB 0.000 . 6.380 3.887 2.112 4.397 . 0 0 "[ . 1 . 2]" 1
350 1 31 ALA HA 1 42 LEU HG 0.000 . 3.700 2.929 1.798 3.778 0.078 9 0 "[ . 1 . 2]" 1
351 1 31 ALA HA 1 43 ALA H 0.000 . 4.720 3.131 2.751 3.463 . 0 0 "[ . 1 . 2]" 1
352 1 31 ALA MB 1 42 LEU HA 0.000 . 5.130 3.491 2.988 3.849 . 0 0 "[ . 1 . 2]" 1
353 1 32 LEU H 1 32 LEU HG 0.000 . 4.480 3.487 2.048 4.527 0.047 9 0 "[ . 1 . 2]" 1
354 1 32 LEU H 1 33 VAL H 0.000 . 3.860 3.834 3.396 3.982 0.122 9 0 "[ . 1 . 2]" 1
355 1 32 LEU H 1 33 VAL QG 0.000 . 8.090 4.054 3.588 4.304 . 0 0 "[ . 1 . 2]" 1
356 1 32 LEU H 1 41 GLN H 0.000 . 3.980 3.842 3.449 4.006 0.026 3 0 "[ . 1 . 2]" 1
357 1 32 LEU H 1 41 GLN QB 0.000 . 6.380 3.305 2.910 3.860 . 0 0 "[ . 1 . 2]" 1
358 1 32 LEU H 1 42 LEU H 0.000 . 5.160 4.635 4.181 4.976 . 0 0 "[ . 1 . 2]" 1
359 1 32 LEU H 1 42 LEU HA 0.000 . 4.290 2.963 2.184 3.298 . 0 0 "[ . 1 . 2]" 1
360 1 32 LEU H 1 43 ALA H 0.000 . 4.690 3.987 3.539 4.538 . 0 0 "[ . 1 . 2]" 1
361 1 32 LEU HA 1 33 VAL H 0.000 . 3.550 2.291 2.189 2.421 . 0 0 "[ . 1 . 2]" 1
362 1 32 LEU HA 1 33 VAL QG 0.000 . 8.090 3.506 3.310 3.798 . 0 0 "[ . 1 . 2]" 1
363 1 32 LEU QB 1 33 VAL H 0.000 . 6.380 3.837 3.707 4.010 . 0 0 "[ . 1 . 2]" 1
364 1 32 LEU QB 1 41 GLN H 0.000 . 6.380 3.447 3.130 3.918 . 0 0 "[ . 1 . 2]" 1
365 1 32 LEU QB 1 41 GLN QB 0.000 . 6.380 1.968 1.491 2.795 . 0 0 "[ . 1 . 2]" 1
366 1 32 LEU QB 1 41 GLN QG 0.000 . 7.250 3.419 2.288 4.293 . 0 0 "[ . 1 . 2]" 1
367 1 33 VAL H 1 33 VAL HB 0.000 . 4.010 3.297 2.653 3.600 . 0 0 "[ . 1 . 2]" 1
368 1 33 VAL HA 1 33 VAL HB 0.000 . 2.830 2.745 2.569 2.994 0.164 19 0 "[ . 1 . 2]" 1
369 1 33 VAL HA 1 34 SER H 0.000 . 2.400 2.157 2.121 2.229 . 0 0 "[ . 1 . 2]" 1
370 1 33 VAL HA 1 40 ALA HA 0.000 . 3.020 2.005 1.641 2.439 . 0 0 "[ . 1 . 2]" 1
371 1 33 VAL HA 1 40 ALA MB 0.000 . 4.820 3.240 2.642 3.949 . 0 0 "[ . 1 . 2]" 1
372 1 33 VAL HA 1 41 GLN H 0.000 . 4.940 2.850 2.572 3.054 . 0 0 "[ . 1 . 2]" 1
373 1 33 VAL HB 1 34 SER H 0.000 . 5.500 3.522 2.889 4.270 . 0 0 "[ . 1 . 2]" 1
374 1 33 VAL HB 1 41 GLN H 0.000 . 5.500 5.533 5.481 5.592 0.092 5 0 "[ . 1 . 2]" 1
375 1 33 VAL MG1 1 34 SER H 0.000 . 6.530 3.302 2.590 3.764 . 0 0 "[ . 1 . 2]" 1
376 1 33 VAL MG2 1 34 SER H 0.000 . 6.530 4.242 4.026 4.430 . 0 0 "[ . 1 . 2]" 1
377 1 33 VAL QG 1 34 SER H 0.000 . 6.170 3.168 2.568 3.531 . 0 0 "[ . 1 . 2]" 1
378 1 33 VAL QG 1 40 ALA MB 0.000 . 6.570 2.022 1.556 2.478 . 0 0 "[ . 1 . 2]" 1
379 1 34 SER H 1 39 THR H 0.000 . 4.420 3.454 3.112 3.828 . 0 0 "[ . 1 . 2]" 1
380 1 34 SER H 1 40 ALA HA 0.000 . 5.500 3.082 2.228 3.657 . 0 0 "[ . 1 . 2]" 1
381 1 34 SER HA 1 35 TYR H 0.000 . 2.990 2.167 2.109 2.305 . 0 0 "[ . 1 . 2]" 1
382 1 34 SER HA 1 36 PRO QD 0.000 . 4.980 3.079 2.740 3.414 . 0 0 "[ . 1 . 2]" 1
383 1 34 SER QB 1 37 LYS HB2 0.000 . 6.380 2.476 1.663 4.567 . 0 0 "[ . 1 . 2]" 1
384 1 34 SER QB 1 37 LYS HB3 0.000 . 6.380 3.236 2.164 4.750 . 0 0 "[ . 1 . 2]" 1
385 1 34 SER QB 1 37 LYS QB 0.000 . 5.580 2.322 1.658 4.145 . 0 0 "[ . 1 . 2]" 1
386 1 34 SER QB 1 37 LYS QD 0.000 . 6.880 3.700 2.156 4.994 . 0 0 "[ . 1 . 2]" 1
387 1 34 SER QB 1 39 THR H 0.000 . 6.380 3.079 2.535 3.938 . 0 0 "[ . 1 . 2]" 1
388 1 34 SER QB 1 39 THR MG 0.000 . 7.400 4.847 4.125 6.087 . 0 0 "[ . 1 . 2]" 1
389 1 35 TYR H 1 36 PRO QD 0.000 . 6.220 2.275 2.093 2.432 . 0 0 "[ . 1 . 2]" 1
390 1 35 TYR HA 1 37 LYS H 0.000 . 4.420 3.782 3.457 4.427 0.007 17 0 "[ . 1 . 2]" 1
391 1 35 TYR HA 1 38 GLY H 0.000 . 4.420 3.331 2.928 3.635 . 0 0 "[ . 1 . 2]" 1
392 1 35 TYR QB 1 36 PRO QD 0.000 . 7.260 2.434 1.973 3.036 . 0 0 "[ . 1 . 2]" 1
393 1 36 PRO QD 1 38 GLY H 0.000 . 6.380 4.234 3.930 4.444 . 0 0 "[ . 1 . 2]" 1
394 1 37 LYS H 1 37 LYS QB 0.000 . 3.740 2.566 2.187 3.032 . 0 0 "[ . 1 . 2]" 1
395 1 37 LYS H 1 37 LYS QD 0.000 . 6.130 4.519 3.878 5.409 . 0 0 "[ . 1 . 2]" 1
396 1 37 LYS H 1 38 GLY H 0.000 . 3.360 1.909 1.679 2.378 . 0 0 "[ . 1 . 2]" 1
397 1 37 LYS H 1 39 THR H 0.000 . 4.110 3.729 3.343 4.129 0.019 17 0 "[ . 1 . 2]" 1
398 1 37 LYS HA 1 37 LYS HB2 0.000 . 2.960 2.875 2.622 3.021 0.061 15 0 "[ . 1 . 2]" 1
399 1 37 LYS HA 1 37 LYS HB3 0.000 . 2.960 2.679 2.248 2.987 0.027 17 0 "[ . 1 . 2]" 1
400 1 37 LYS HA 1 37 LYS QB 0.000 . 2.650 2.429 2.148 2.536 . 0 0 "[ . 1 . 2]" 1
401 1 37 LYS QB 1 38 GLY H 0.000 . 5.790 2.986 2.597 3.452 . 0 0 "[ . 1 . 2]" 1
402 1 37 LYS QB 1 39 THR H 0.000 . 5.640 2.828 2.435 3.372 . 0 0 "[ . 1 . 2]" 1
403 1 38 GLY H 1 39 THR H 0.000 . 3.580 2.459 2.235 2.767 . 0 0 "[ . 1 . 2]" 1
404 1 39 THR HA 1 40 ALA H 0.000 . 3.140 2.218 2.143 2.411 . 0 0 "[ . 1 . 2]" 1
405 1 39 THR HB 1 40 ALA H 0.000 . 3.480 3.346 2.700 3.585 0.105 6 0 "[ . 1 . 2]" 1
406 1 39 THR MG 1 40 ALA H 0.000 . 5.630 2.689 2.191 3.849 . 0 0 "[ . 1 . 2]" 1
407 1 40 ALA HA 1 41 GLN H 0.000 . 2.960 2.187 2.120 2.340 . 0 0 "[ . 1 . 2]" 1
408 1 41 GLN HA 1 42 LEU H 0.000 . 2.900 2.230 2.163 2.333 . 0 0 "[ . 1 . 2]" 1
409 1 41 GLN QG 1 42 LEU H 0.000 . 6.380 3.996 3.153 4.857 . 0 0 "[ . 1 . 2]" 1
410 1 42 LEU H 1 42 LEU HG 0.000 . 4.910 3.594 1.941 4.608 . 0 0 "[ . 1 . 2]" 1
411 1 42 LEU HA 1 42 LEU HG 0.000 . 3.210 2.402 2.053 3.092 . 0 0 "[ . 1 . 2]" 1
412 1 42 LEU HA 1 43 ALA H 0.000 . 2.830 2.120 2.084 2.208 . 0 0 "[ . 1 . 2]" 1
413 1 42 LEU HA 1 44 ILE H 0.000 . 4.880 4.784 4.518 4.954 0.074 12 0 "[ . 1 . 2]" 1
414 1 42 LEU QB 1 43 ALA H 0.000 . 5.290 3.328 2.823 3.695 . 0 0 "[ . 1 . 2]" 1
415 1 42 LEU QD 1 53 LEU QB 0.000 . 5.880 2.867 2.106 3.537 . 0 0 "[ . 1 . 2]" 1
416 1 42 LEU QD 1 53 LEU HG 0.000 . 5.740 3.974 3.469 4.355 . 0 0 "[ . 1 . 2]" 1
417 1 43 ALA H 1 44 ILE H 0.000 . 3.700 3.768 3.420 3.900 0.200 6 0 "[ . 1 . 2]" 1
418 1 43 ALA H 1 44 ILE MG 0.000 . 6.530 4.194 3.848 4.701 . 0 0 "[ . 1 . 2]" 1
419 1 43 ALA HA 1 44 ILE H 0.000 . 2.900 2.285 2.207 2.347 . 0 0 "[ . 1 . 2]" 1
420 1 44 ILE HA 1 44 ILE HB 0.000 . 2.680 2.584 2.333 2.767 0.087 13 0 "[ . 1 . 2]" 1
421 1 44 ILE HA 1 45 VAL H 0.000 . 3.020 2.375 2.174 2.926 . 0 0 "[ . 1 . 2]" 1
422 1 44 ILE HB 1 45 VAL H 0.000 . 3.550 2.456 1.454 3.008 . 0 0 "[ . 1 . 2]" 1
423 1 44 ILE HB 1 48 THR HB 0.000 . 3.140 2.972 2.468 3.185 0.045 19 0 "[ . 1 . 2]" 1
424 1 44 ILE HB 1 48 THR MG 0.000 . 4.330 3.885 3.238 4.373 0.043 17 0 "[ . 1 . 2]" 1
425 1 44 ILE MG 1 48 THR HB 0.000 . 5.570 3.330 2.693 3.818 . 0 0 "[ . 1 . 2]" 1
426 1 44 ILE MG 1 53 LEU HG 0.000 . 3.490 3.518 3.260 3.602 0.112 18 0 "[ . 1 . 2]" 1
427 1 44 ILE QG 1 48 THR HB 0.000 . 4.640 4.070 1.775 4.636 . 0 0 "[ . 1 . 2]" 1
428 1 44 ILE MD 1 48 THR H 0.000 . 6.530 4.031 3.041 6.051 . 0 0 "[ . 1 . 2]" 1
429 1 44 ILE MD 1 48 THR HB 0.000 . 3.890 2.670 1.885 3.683 . 0 0 "[ . 1 . 2]" 1
430 1 45 VAL H 1 45 VAL HB 0.000 . 3.360 2.406 2.093 3.430 0.070 10 0 "[ . 1 . 2]" 1
431 1 45 VAL H 1 48 THR HG1 0.000 . 5.440 3.457 2.535 5.082 . 0 0 "[ . 1 . 2]" 1
432 1 45 VAL HA 1 45 VAL HB 0.000 . 2.830 2.913 2.645 3.019 0.189 17 0 "[ . 1 . 2]" 1
433 1 45 VAL HA 1 46 PRO HD2 0.000 . 3.170 2.385 1.854 2.942 . 0 0 "[ . 1 . 2]" 1
434 1 45 VAL HA 1 46 PRO HD3 0.000 . 3.170 2.202 1.819 2.727 . 0 0 "[ . 1 . 2]" 1
435 1 45 VAL HA 1 46 PRO QD 0.000 . 2.910 1.958 1.802 2.197 . 0 0 "[ . 1 . 2]" 1
436 1 45 VAL HB 1 46 PRO QD 0.000 . 4.770 3.907 3.051 4.137 . 0 0 "[ . 1 . 2]" 1
437 1 45 VAL HB 1 48 THR H 0.000 . 5.500 4.608 3.240 5.511 0.011 11 0 "[ . 1 . 2]" 1
438 1 45 VAL MG1 1 46 PRO HD2 0.000 . 9.030 2.323 1.556 3.572 . 0 0 "[ . 1 . 2]" 1
439 1 45 VAL MG1 1 46 PRO HD3 0.000 . 9.030 3.463 2.959 4.174 . 0 0 "[ . 1 . 2]" 1
440 1 45 VAL MG2 1 46 PRO HD2 0.000 . 9.030 3.059 1.794 3.956 . 0 0 "[ . 1 . 2]" 1
441 1 45 VAL MG2 1 46 PRO HD3 0.000 . 9.030 3.680 2.606 5.035 . 0 0 "[ . 1 . 2]" 1
442 1 45 VAL QG 1 46 PRO QG 0.000 . 7.140 3.332 2.487 3.718 . 0 0 "[ . 1 . 2]" 1
443 1 45 VAL QG 1 46 PRO QD 0.000 . 6.890 1.950 1.550 2.419 . 0 0 "[ . 1 . 2]" 1
444 1 45 VAL QG 1 47 GLY QA 0.000 . 6.700 3.491 2.581 5.008 . 0 0 "[ . 1 . 2]" 1
445 1 47 GLY H 1 48 THR H 0.000 . 5.070 2.446 1.636 4.439 . 0 0 "[ . 1 . 2]" 1
446 1 48 THR H 1 48 THR HB 0.000 . 3.390 3.061 2.805 3.618 0.228 13 0 "[ . 1 . 2]" 1
447 1 48 THR H 1 48 THR HG1 0.000 . 3.480 2.446 1.867 3.076 . 0 0 "[ . 1 . 2]" 1
448 1 48 THR H 1 49 SER H 0.000 . 4.880 4.338 3.681 4.522 . 0 0 "[ . 1 . 2]" 1
449 1 48 THR HA 1 48 THR MG 0.000 . 3.580 2.097 1.939 2.243 . 0 0 "[ . 1 . 2]" 1
450 1 48 THR HA 1 49 SER HA 0.000 . 4.170 4.388 4.306 4.511 0.341 16 0 "[ . 1 . 2]" 1
451 1 48 THR HA 1 52 ALA MB 0.000 . 4.480 4.218 3.441 4.539 0.059 13 0 "[ . 1 . 2]" 1
452 1 48 THR HB 1 49 SER H 0.000 . 4.260 3.426 2.047 4.277 0.017 13 0 "[ . 1 . 2]" 1
453 1 48 THR HB 1 52 ALA MB 0.000 . 5.350 4.606 3.872 5.382 0.032 13 0 "[ . 1 . 2]" 1
454 1 48 THR MG 1 49 SER H 0.000 . 6.530 2.665 1.861 3.455 . 0 0 "[ . 1 . 2]" 1
455 1 48 THR MG 1 53 LEU HG 0.000 . 5.500 3.425 2.371 4.110 . 0 0 "[ . 1 . 2]" 1
456 1 49 SER H 1 49 SER HA 0.000 . 2.900 2.838 2.755 2.879 . 0 0 "[ . 1 . 2]" 1
457 1 49 SER H 1 52 ALA H 0.000 . 5.500 4.274 3.810 4.859 . 0 0 "[ . 1 . 2]" 1
458 1 49 SER HA 1 51 ASP H 0.000 . 4.040 4.022 3.848 4.149 0.109 6 0 "[ . 1 . 2]" 1
459 1 49 SER HA 1 52 ALA H 0.000 . 4.760 4.525 4.253 4.737 . 0 0 "[ . 1 . 2]" 1
460 1 49 SER QB 1 51 ASP HB2 0.000 . 4.730 4.332 3.401 4.740 0.010 16 0 "[ . 1 . 2]" 1
461 1 49 SER QB 1 51 ASP HB3 0.000 . 4.730 3.340 2.537 4.539 . 0 0 "[ . 1 . 2]" 1
462 1 49 SER QB 1 51 ASP QB 0.000 . 4.450 3.189 2.511 4.076 . 0 0 "[ . 1 . 2]" 1
463 1 49 SER QB 1 52 ALA H 0.000 . 6.000 2.748 2.303 3.306 . 0 0 "[ . 1 . 2]" 1
464 1 49 SER QB 1 52 ALA MB 0.000 . 4.710 2.927 2.062 3.760 . 0 0 "[ . 1 . 2]" 1
465 1 50 PRO HA 1 52 ALA H 0.000 . 3.640 3.798 3.738 3.860 0.220 10 0 "[ . 1 . 2]" 1
466 1 50 PRO HA 1 53 LEU H 0.000 . 4.600 3.254 3.117 3.396 . 0 0 "[ . 1 . 2]" 1
467 1 50 PRO HA 1 53 LEU HB2 0.000 . 4.760 2.899 2.496 3.215 . 0 0 "[ . 1 . 2]" 1
468 1 50 PRO HA 1 53 LEU HB3 0.000 . 4.760 4.534 4.133 4.808 0.048 4 0 "[ . 1 . 2]" 1
469 1 50 PRO HA 1 53 LEU QB 0.000 . 4.210 2.867 2.476 3.169 . 0 0 "[ . 1 . 2]" 1
470 1 50 PRO HA 1 53 LEU HG 0.000 . 4.850 4.354 3.907 4.868 0.018 11 0 "[ . 1 . 2]" 1
471 1 50 PRO HA 1 53 LEU QD 0.000 . 5.830 1.920 1.527 2.361 . 0 0 "[ . 1 . 2]" 1
472 1 50 PRO HB2 1 66 LEU HB2 0.000 . 5.170 3.759 2.066 4.752 . 0 0 "[ . 1 . 2]" 1
473 1 50 PRO HB2 1 66 LEU HB3 0.000 . 5.170 3.895 2.478 5.178 0.008 10 0 "[ . 1 . 2]" 1
474 1 50 PRO HB3 1 66 LEU HB2 0.000 . 5.170 4.236 2.919 5.217 0.047 15 0 "[ . 1 . 2]" 1
475 1 50 PRO HB3 1 66 LEU HB3 0.000 . 5.170 4.461 2.896 5.282 0.112 5 0 "[ . 1 . 2]" 1
476 1 50 PRO QB 1 51 ASP H 0.000 . 4.510 2.853 2.513 3.345 . 0 0 "[ . 1 . 2]" 1
477 1 50 PRO QB 1 66 LEU QB 0.000 . 4.120 3.057 1.998 3.978 . 0 0 "[ . 1 . 2]" 1
478 1 50 PRO QD 1 52 ALA H 0.000 . 6.380 4.348 4.085 4.536 . 0 0 "[ . 1 . 2]" 1
479 1 51 ASP H 1 51 ASP QB 0.000 . 3.860 2.278 2.038 2.766 . 0 0 "[ . 1 . 2]" 1
480 1 51 ASP H 1 52 ALA H 0.000 . 3.300 2.592 2.512 2.740 . 0 0 "[ . 1 . 2]" 1
481 1 51 ASP H 1 53 LEU H 0.000 . 4.450 4.182 4.045 4.320 . 0 0 "[ . 1 . 2]" 1
482 1 51 ASP HA 1 51 ASP QB 0.000 . 2.710 2.258 2.158 2.479 . 0 0 "[ . 1 . 2]" 1
483 1 51 ASP HA 1 53 LEU H 0.000 . 4.820 4.253 3.971 4.442 . 0 0 "[ . 1 . 2]" 1
484 1 51 ASP HA 1 54 THR H 0.000 . 5.310 3.535 3.291 3.771 . 0 0 "[ . 1 . 2]" 1
485 1 51 ASP HA 1 54 THR HB 0.000 . 2.990 2.703 2.328 3.090 0.100 4 0 "[ . 1 . 2]" 1
486 1 51 ASP HA 1 54 THR MG 0.000 . 4.880 3.976 3.397 4.368 . 0 0 "[ . 1 . 2]" 1
487 1 51 ASP HA 1 55 ALA H 0.000 . 3.760 3.802 3.701 3.852 0.092 15 0 "[ . 1 . 2]" 1
488 1 51 ASP HB2 1 52 ALA H 0.000 . 5.160 4.121 3.762 4.388 . 0 0 "[ . 1 . 2]" 1
489 1 51 ASP HB3 1 52 ALA H 0.000 . 5.160 3.426 2.890 4.295 . 0 0 "[ . 1 . 2]" 1
490 1 52 ALA H 1 53 LEU H 0.000 . 3.140 2.380 2.333 2.426 . 0 0 "[ . 1 . 2]" 1
491 1 52 ALA H 1 54 THR H 0.000 . 4.420 3.987 3.828 4.191 . 0 0 "[ . 1 . 2]" 1
492 1 52 ALA H 1 55 ALA H 0.000 . 4.600 4.468 4.352 4.641 0.041 6 0 "[ . 1 . 2]" 1
493 1 52 ALA HA 1 55 ALA H 0.000 . 4.760 3.486 3.250 3.819 . 0 0 "[ . 1 . 2]" 1
494 1 52 ALA HA 1 55 ALA MB 0.000 . 3.890 2.519 2.234 2.890 . 0 0 "[ . 1 . 2]" 1
495 1 52 ALA HA 1 56 ALA H 0.000 . 4.260 3.998 3.876 4.076 . 0 0 "[ . 1 . 2]" 1
496 1 53 LEU H 1 53 LEU QB 0.000 . 3.690 2.336 2.193 2.442 . 0 0 "[ . 1 . 2]" 1
497 1 53 LEU H 1 53 LEU HG 0.000 . 3.580 2.928 2.587 3.622 0.042 15 0 "[ . 1 . 2]" 1
498 1 53 LEU H 1 54 THR H 0.000 . 3.300 2.485 2.423 2.575 . 0 0 "[ . 1 . 2]" 1
499 1 53 LEU H 1 55 ALA H 0.000 . 3.700 3.807 3.761 3.833 0.133 14 0 "[ . 1 . 2]" 1
500 1 53 LEU HA 1 53 LEU HB2 0.000 . 2.900 3.002 2.988 3.009 0.109 4 0 "[ . 1 . 2]" 1
501 1 53 LEU HA 1 53 LEU HB3 0.000 . 2.900 2.519 2.454 2.618 . 0 0 "[ . 1 . 2]" 1
502 1 53 LEU HA 1 53 LEU QB 0.000 . 2.590 2.396 2.351 2.460 . 0 0 "[ . 1 . 2]" 1
503 1 53 LEU HA 1 53 LEU HG 0.000 . 2.430 2.448 2.270 2.550 0.120 8 0 "[ . 1 . 2]" 1
504 1 53 LEU HA 1 56 ALA H 0.000 . 5.190 3.215 2.884 3.353 . 0 0 "[ . 1 . 2]" 1
505 1 53 LEU HA 1 56 ALA MB 0.000 . 4.510 2.372 2.034 2.593 . 0 0 "[ . 1 . 2]" 1
506 1 53 LEU HA 1 57 VAL H 0.000 . 4.350 4.127 3.964 4.468 0.118 20 0 "[ . 1 . 2]" 1
507 1 53 LEU HB2 1 54 THR H 0.000 . 3.700 2.445 2.285 2.531 . 0 0 "[ . 1 . 2]" 1
508 1 53 LEU HB3 1 54 THR H 0.000 . 3.700 3.404 3.065 3.592 . 0 0 "[ . 1 . 2]" 1
509 1 53 LEU QB 1 53 LEU HG 0.000 . 2.600 2.523 2.454 2.543 . 0 0 "[ . 1 . 2]" 1
510 1 53 LEU QB 1 54 THR H 0.000 . 3.380 2.392 2.247 2.470 . 0 0 "[ . 1 . 2]" 1
511 1 53 LEU HG 1 54 THR H 0.000 . 5.500 4.579 4.401 4.884 . 0 0 "[ . 1 . 2]" 1
512 1 53 LEU QD 1 54 THR H 0.000 . 8.100 3.679 3.488 3.864 . 0 0 "[ . 1 . 2]" 1
513 1 54 THR H 1 54 THR HB 0.000 . 3.790 2.676 2.210 2.950 . 0 0 "[ . 1 . 2]" 1
514 1 54 THR H 1 56 ALA H 0.000 . 4.010 4.040 4.015 4.086 0.076 20 0 "[ . 1 . 2]" 1
515 1 54 THR HA 1 54 THR HB 0.000 . 2.990 3.015 2.985 3.026 0.036 19 0 "[ . 1 . 2]" 1
516 1 54 THR HA 1 56 ALA H 0.000 . 5.500 4.388 4.332 4.633 . 0 0 "[ . 1 . 2]" 1
517 1 54 THR HA 1 57 VAL H 0.000 . 4.480 3.542 3.392 3.911 . 0 0 "[ . 1 . 2]" 1
518 1 54 THR HA 1 57 VAL HB 0.000 . 3.390 3.024 2.670 3.276 . 0 0 "[ . 1 . 2]" 1
519 1 54 THR HA 1 57 VAL MG1 0.000 . 6.400 4.373 4.032 4.610 . 0 0 "[ . 1 . 2]" 1
520 1 54 THR HA 1 57 VAL MG2 0.000 . 6.400 3.091 2.766 3.880 . 0 0 "[ . 1 . 2]" 1
521 1 54 THR HA 1 57 VAL QG 0.000 . 5.960 3.024 2.738 3.656 . 0 0 "[ . 1 . 2]" 1
522 1 54 THR HA 1 64 ALA MB 0.000 . 3.950 2.569 1.661 3.258 . 0 0 "[ . 1 . 2]" 1
523 1 54 THR HB 1 55 ALA H 0.000 . 3.420 2.529 2.410 2.760 . 0 0 "[ . 1 . 2]" 1
524 1 54 THR HB 1 55 ALA MB 0.000 . 5.750 3.857 3.684 4.112 . 0 0 "[ . 1 . 2]" 1
525 1 54 THR HB 1 64 ALA MB 0.000 . 5.160 4.572 3.999 5.173 0.013 18 0 "[ . 1 . 2]" 1
526 1 54 THR HB 1 65 THR HA 0.000 . 5.500 5.245 4.810 5.538 0.038 7 0 "[ . 1 . 2]" 1
527 1 54 THR MG 1 55 ALA HA 0.000 . 5.880 3.856 2.990 4.301 . 0 0 "[ . 1 . 2]" 1
528 1 54 THR MG 1 65 THR HA 0.000 . 4.950 2.581 2.118 3.793 . 0 0 "[ . 1 . 2]" 1
529 1 55 ALA H 1 56 ALA H 0.000 . 4.040 2.611 2.578 2.684 . 0 0 "[ . 1 . 2]" 1
530 1 55 ALA H 1 57 VAL H 0.000 . 5.500 4.159 4.040 4.260 . 0 0 "[ . 1 . 2]" 1
531 1 55 ALA H 1 58 ALA H 0.000 . 4.380 4.536 4.509 4.568 0.188 9 0 "[ . 1 . 2]" 1
532 1 55 ALA HA 1 57 VAL H 0.000 . 4.790 4.354 3.577 4.566 . 0 0 "[ . 1 . 2]" 1
533 1 55 ALA HA 1 58 ALA H 0.000 . 4.570 3.289 3.140 3.449 . 0 0 "[ . 1 . 2]" 1
534 1 55 ALA HA 1 58 ALA MB 0.000 . 3.610 2.347 2.126 2.753 . 0 0 "[ . 1 . 2]" 1
535 1 55 ALA HA 1 59 GLY H 0.000 . 4.880 3.614 3.094 3.882 . 0 0 "[ . 1 . 2]" 1
536 1 56 ALA H 1 57 VAL H 0.000 . 3.450 2.677 2.597 2.849 . 0 0 "[ . 1 . 2]" 1
537 1 56 ALA H 1 58 ALA H 0.000 . 4.230 4.022 3.857 4.376 0.146 20 0 "[ . 1 . 2]" 1
538 1 56 ALA HA 1 59 GLY H 0.000 . 4.690 3.590 3.392 4.259 . 0 0 "[ . 1 . 2]" 1
539 1 56 ALA HA 1 60 LEU H 0.000 . 4.200 4.221 4.139 4.287 0.087 12 0 "[ . 1 . 2]" 1
540 1 57 VAL H 1 57 VAL HB 0.000 . 3.300 2.579 2.424 2.762 . 0 0 "[ . 1 . 2]" 1
541 1 57 VAL H 1 58 ALA H 0.000 . 3.420 2.519 1.930 2.602 . 0 0 "[ . 1 . 2]" 1
542 1 57 VAL H 1 59 GLY H 0.000 . 5.500 3.973 3.098 4.133 . 0 0 "[ . 1 . 2]" 1
543 1 57 VAL H 1 60 LEU H 0.000 . 4.350 4.451 3.774 4.532 0.182 16 0 "[ . 1 . 2]" 1
544 1 57 VAL HA 1 57 VAL MG1 0.000 . 3.430 2.368 2.236 2.515 . 0 0 "[ . 1 . 2]" 1
545 1 57 VAL HA 1 57 VAL MG2 0.000 . 3.430 2.394 2.268 2.550 . 0 0 "[ . 1 . 2]" 1
546 1 57 VAL HA 1 60 LEU H 0.000 . 4.970 3.239 3.057 3.355 . 0 0 "[ . 1 . 2]" 1
547 1 57 VAL HA 1 60 LEU HB2 0.000 . 2.400 2.169 1.884 2.448 0.048 16 0 "[ . 1 . 2]" 1
548 1 57 VAL HB 1 58 ALA H 0.000 . 3.640 2.619 2.529 2.756 . 0 0 "[ . 1 . 2]" 1
549 1 57 VAL HB 1 64 ALA MB 0.000 . 3.950 2.225 1.873 3.128 . 0 0 "[ . 1 . 2]" 1
550 1 57 VAL MG1 1 62 TYR HB2 0.000 . 7.350 2.043 1.681 2.436 . 0 0 "[ . 1 . 2]" 1
551 1 57 VAL MG1 1 62 TYR HB3 0.000 . 7.350 3.157 2.857 3.791 . 0 0 "[ . 1 . 2]" 1
552 1 57 VAL MG2 1 62 TYR HB2 0.000 . 7.350 4.593 4.268 4.976 . 0 0 "[ . 1 . 2]" 1
553 1 57 VAL MG2 1 62 TYR HB3 0.000 . 7.350 5.623 5.241 6.326 . 0 0 "[ . 1 . 2]" 1
554 1 57 VAL QG 1 58 ALA H 0.000 . 8.090 3.260 3.111 3.335 . 0 0 "[ . 1 . 2]" 1
555 1 57 VAL QG 1 58 ALA HA 0.000 . 5.390 3.618 3.372 3.758 . 0 0 "[ . 1 . 2]" 1
556 1 57 VAL QG 1 62 TYR H 0.000 . 8.090 3.583 3.205 3.969 . 0 0 "[ . 1 . 2]" 1
557 1 57 VAL QG 1 62 TYR QB 0.000 . 5.390 2.012 1.669 2.388 . 0 0 "[ . 1 . 2]" 1
558 1 57 VAL QG 1 63 LYS H 0.000 . 8.090 3.344 2.720 4.400 . 0 0 "[ . 1 . 2]" 1
559 1 57 VAL QG 1 63 LYS HA 0.000 . 6.630 3.644 3.246 4.407 . 0 0 "[ . 1 . 2]" 1
560 1 57 VAL QG 1 64 ALA H 0.000 . 8.090 3.607 3.213 4.026 . 0 0 "[ . 1 . 2]" 1
561 1 58 ALA H 1 59 GLY H 0.000 . 3.700 2.650 2.608 2.694 . 0 0 "[ . 1 . 2]" 1
562 1 58 ALA H 1 63 LYS HA 0.000 . 5.410 4.694 3.680 5.449 0.039 20 0 "[ . 1 . 2]" 1
563 1 58 ALA HA 1 60 LEU H 0.000 . 5.500 4.024 3.942 4.127 . 0 0 "[ . 1 . 2]" 1
564 1 58 ALA HA 1 61 GLY H 0.000 . 4.290 3.967 3.436 4.307 0.017 4 0 "[ . 1 . 2]" 1
565 1 58 ALA HA 1 62 TYR H 0.000 . 4.010 3.680 3.269 4.023 0.013 16 0 "[ . 1 . 2]" 1
566 1 58 ALA HA 1 64 ALA H 0.000 . 3.890 3.898 3.398 3.988 0.098 17 0 "[ . 1 . 2]" 1
567 1 58 ALA MB 1 63 LYS HA 0.000 . 5.040 3.366 2.872 3.665 . 0 0 "[ . 1 . 2]" 1
568 1 59 GLY H 1 60 LEU H 0.000 . 3.670 2.505 2.410 2.584 . 0 0 "[ . 1 . 2]" 1
569 1 59 GLY QA 1 61 GLY H 0.000 . 6.100 3.297 3.070 3.997 . 0 0 "[ . 1 . 2]" 1
570 1 60 LEU H 1 60 LEU HB2 0.000 . 3.420 2.084 2.063 2.112 . 0 0 "[ . 1 . 2]" 1
571 1 60 LEU H 1 60 LEU HB3 0.000 . 4.170 3.235 3.121 3.352 . 0 0 "[ . 1 . 2]" 1
572 1 60 LEU H 1 60 LEU HG 0.000 . 5.280 4.369 4.153 4.565 . 0 0 "[ . 1 . 2]" 1
573 1 60 LEU H 1 61 GLY H 0.000 . 3.210 2.572 2.474 2.719 . 0 0 "[ . 1 . 2]" 1
574 1 60 LEU H 1 62 TYR H 0.000 . 4.600 3.578 3.434 3.958 . 0 0 "[ . 1 . 2]" 1
575 1 60 LEU HA 1 60 LEU HB3 0.000 . 2.740 2.829 2.770 2.875 0.135 18 0 "[ . 1 . 2]" 1
576 1 60 LEU HA 1 60 LEU HG 0.000 . 3.520 3.264 2.512 3.604 0.084 13 0 "[ . 1 . 2]" 1
577 1 60 LEU HA 1 62 TYR H 0.000 . 5.500 4.566 4.403 4.995 . 0 0 "[ . 1 . 2]" 1
578 1 60 LEU HB2 1 61 GLY H 0.000 . 4.970 3.683 3.337 3.936 . 0 0 "[ . 1 . 2]" 1
579 1 60 LEU HB2 1 62 TYR H 0.000 . 4.420 3.720 3.454 4.043 . 0 0 "[ . 1 . 2]" 1
580 1 60 LEU HB3 1 60 LEU HG 0.000 . 2.460 2.451 2.256 2.602 0.142 10 0 "[ . 1 . 2]" 1
581 1 60 LEU HB3 1 62 TYR H 0.000 . 5.500 3.194 2.835 3.639 . 0 0 "[ . 1 . 2]" 1
582 1 61 GLY H 1 62 TYR H 0.000 . 3.300 2.240 1.745 2.395 . 0 0 "[ . 1 . 2]" 1
583 1 61 GLY H 1 62 TYR QB 0.000 . 6.380 4.563 4.419 4.744 . 0 0 "[ . 1 . 2]" 1
584 1 62 TYR H 1 62 TYR QB 0.000 . 3.760 2.613 2.435 2.975 . 0 0 "[ . 1 . 2]" 1
585 1 62 TYR HA 1 62 TYR QB 0.000 . 2.710 2.327 2.198 2.430 . 0 0 "[ . 1 . 2]" 1
586 1 62 TYR HA 1 63 LYS H 0.000 . 3.360 2.737 2.172 3.026 . 0 0 "[ . 1 . 2]" 1
587 1 62 TYR HB2 1 63 LYS H 0.000 . 4.070 2.868 2.094 3.965 . 0 0 "[ . 1 . 2]" 1
588 1 62 TYR HB3 1 63 LYS H 0.000 . 4.070 2.082 1.690 3.295 . 0 0 "[ . 1 . 2]" 1
589 1 62 TYR QB 1 63 LYS H 0.000 . 3.640 2.015 1.670 3.142 . 0 0 "[ . 1 . 2]" 1
590 1 63 LYS H 1 64 ALA H 0.000 . 5.500 4.315 4.144 4.533 . 0 0 "[ . 1 . 2]" 1
591 1 63 LYS HA 1 64 ALA H 0.000 . 2.830 2.196 2.109 2.323 . 0 0 "[ . 1 . 2]" 1
592 1 63 LYS QB 1 64 ALA H 0.000 . 6.380 3.393 2.938 3.751 . 0 0 "[ . 1 . 2]" 1
593 1 64 ALA HA 1 65 THR H 0.000 . 2.930 2.341 2.152 2.545 . 0 0 "[ . 1 . 2]" 1
594 1 65 THR H 1 65 THR HG1 0.000 . 5.500 2.623 2.064 3.128 . 0 0 "[ . 1 . 2]" 1
595 1 65 THR HA 1 65 THR HB 0.000 . 2.830 2.873 2.768 2.970 0.140 12 0 "[ . 1 . 2]" 1
596 1 65 THR HA 1 66 LEU H 0.000 . 3.580 2.226 2.148 2.926 . 0 0 "[ . 1 . 2]" 1
597 1 65 THR HB 1 66 LEU H 0.000 . 4.140 3.532 2.146 4.199 0.059 12 0 "[ . 1 . 2]" 1
598 1 65 THR MG 1 66 LEU H 0.000 . 6.530 2.960 2.051 3.275 . 0 0 "[ . 1 . 2]" 1
599 1 66 LEU H 1 66 LEU HG 0.000 . 4.690 3.289 1.383 4.488 . 0 0 "[ . 1 . 2]" 1
600 1 66 LEU HA 1 67 ALA H 0.000 . 2.960 2.164 2.109 2.278 . 0 0 "[ . 1 . 2]" 1
601 1 66 LEU HA 1 67 ALA MB 0.000 . 6.530 3.976 3.771 4.141 . 0 0 "[ . 1 . 2]" 1
602 1 66 LEU QB 1 67 ALA H 0.000 . 5.450 3.538 2.735 4.020 . 0 0 "[ . 1 . 2]" 1
603 1 66 LEU QB 1 67 ALA HA 0.000 . 5.640 4.397 4.002 4.905 . 0 0 "[ . 1 . 2]" 1
604 1 67 ALA H 1 68 ASP H 0.000 . 3.730 3.323 1.828 3.848 0.118 14 0 "[ . 1 . 2]" 1
605 1 67 ALA HA 1 68 ASP H 0.000 . 2.930 2.391 2.116 3.029 0.099 12 0 "[ . 1 . 2]" 1
606 1 68 ASP HA 1 68 ASP HB2 0.000 . 2.860 2.553 2.295 2.972 0.112 9 0 "[ . 1 . 2]" 1
607 1 68 ASP HA 1 68 ASP HB3 0.000 . 2.860 2.821 2.243 3.005 0.145 3 0 "[ . 1 . 2]" 1
608 1 68 ASP HA 1 68 ASP QB 0.000 . 2.660 2.353 2.145 2.532 . 0 0 "[ . 1 . 2]" 1
609 1 68 ASP HA 1 69 ALA H 0.000 . 3.640 2.654 2.132 3.577 . 0 0 "[ . 1 . 2]" 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 39
_Distance_constraint_stats_list.Viol_count 182
_Distance_constraint_stats_list.Viol_total 198.427
_Distance_constraint_stats_list.Viol_max 0.422
_Distance_constraint_stats_list.Viol_rms 0.0321
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0127
_Distance_constraint_stats_list.Viol_average_violations_only 0.0545
_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 4 LEU 0.330 0.089 12 0 "[ . 1 . 2]"
1 5 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ILE 0.178 0.083 3 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.422 0.075 13 0 "[ . 1 . 2]"
1 17 HIS 1.883 0.165 8 0 "[ . 1 . 2]"
1 18 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 2.646 0.159 12 0 "[ . 1 . 2]"
1 21 ALA 1.883 0.165 8 0 "[ . 1 . 2]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 2.224 0.159 12 0 "[ . 1 . 2]"
1 30 SER 0.857 0.137 15 0 "[ . 1 . 2]"
1 32 LEU 0.010 0.010 3 0 "[ . 1 . 2]"
1 34 SER 1.153 0.099 15 0 "[ . 1 . 2]"
1 38 GLY 0.178 0.083 3 0 "[ . 1 . 2]"
1 39 THR 1.153 0.099 15 0 "[ . 1 . 2]"
1 40 ALA 0.330 0.089 12 0 "[ . 1 . 2]"
1 41 GLN 0.010 0.010 3 0 "[ . 1 . 2]"
1 43 ALA 0.857 0.137 15 0 "[ . 1 . 2]"
1 52 ALA 0.757 0.083 18 0 "[ . 1 . 2]"
1 53 LEU 2.094 0.422 20 0 "[ . 1 . 2]"
1 54 THR 0.013 0.008 6 0 "[ . 1 . 2]"
1 56 ALA 0.757 0.083 18 0 "[ . 1 . 2]"
1 57 VAL 2.094 0.422 20 0 "[ . 1 . 2]"
1 58 ALA 0.013 0.008 6 0 "[ . 1 . 2]"
1 65 THR 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 5 LYS H 1 65 THR O 0.000 . 2.400 1.825 1.689 2.163 . 0 0 "[ . 1 . 2]" 2
2 1 5 LYS N 1 65 THR O 0.000 . 3.200 2.785 2.665 3.137 . 0 0 "[ . 1 . 2]" 2
3 1 5 LYS O 1 65 THR H 0.000 . 2.400 1.851 1.663 2.177 . 0 0 "[ . 1 . 2]" 2
4 1 5 LYS O 1 65 THR N 0.000 . 3.200 2.790 2.627 3.041 . 0 0 "[ . 1 . 2]" 2
5 1 4 LEU H 1 40 ALA O 0.000 . 2.400 2.161 1.753 2.421 0.021 15 0 "[ . 1 . 2]" 2
6 1 4 LEU N 1 40 ALA O 0.000 . 3.200 3.087 2.722 3.289 0.089 12 0 "[ . 1 . 2]" 2
7 1 4 LEU O 1 40 ALA H 0.000 . 2.400 1.838 1.703 2.105 . 0 0 "[ . 1 . 2]" 2
8 1 4 LEU O 1 40 ALA N 0.000 . 3.200 2.765 2.643 2.911 . 0 0 "[ . 1 . 2]" 2
9 1 6 ILE H 1 38 GLY O 0.000 . 2.400 2.100 1.716 2.399 . 0 0 "[ . 1 . 2]" 2
10 1 6 ILE N 1 38 GLY O 0.000 . 3.200 3.014 2.636 3.283 0.083 3 0 "[ . 1 . 2]" 2
11 1 30 SER O 1 43 ALA H 0.000 . 2.400 1.775 1.690 1.952 . 0 0 "[ . 1 . 2]" 2
12 1 30 SER O 1 43 ALA N 0.000 . 3.200 2.714 2.644 2.782 . 0 0 "[ . 1 . 2]" 2
13 1 30 SER H 1 43 ALA O 0.000 . 2.400 2.317 2.182 2.422 0.022 15 0 "[ . 1 . 2]" 2
14 1 30 SER N 1 43 ALA O 0.000 . 3.200 3.228 3.074 3.337 0.137 15 0 "[ . 1 . 2]" 2
15 1 32 LEU O 1 41 GLN H 0.000 . 2.400 1.989 1.743 2.410 0.010 3 0 "[ . 1 . 2]" 2
16 1 32 LEU O 1 41 GLN N 0.000 . 3.200 2.889 2.712 3.186 . 0 0 "[ . 1 . 2]" 2
17 1 32 LEU H 1 41 GLN O 0.000 . 2.400 1.847 1.686 2.111 . 0 0 "[ . 1 . 2]" 2
18 1 32 LEU N 1 41 GLN O 0.000 . 3.200 2.768 2.602 2.984 . 0 0 "[ . 1 . 2]" 2
19 1 34 SER H 1 39 THR O 0.000 . 2.400 1.811 1.714 1.986 . 0 0 "[ . 1 . 2]" 2
20 1 34 SER N 1 39 THR O 0.000 . 3.200 2.754 2.644 2.958 . 0 0 "[ . 1 . 2]" 2
21 1 34 SER O 1 39 THR H 0.000 . 2.400 2.332 2.022 2.456 0.056 10 0 "[ . 1 . 2]" 2
22 1 34 SER O 1 39 THR N 0.000 . 3.200 3.220 2.995 3.299 0.099 15 0 "[ . 1 . 2]" 2
23 1 54 THR O 1 58 ALA H 0.000 . 2.000 1.809 1.717 1.916 . 0 0 "[ . 1 . 2]" 2
24 1 54 THR O 1 58 ALA N 0.000 . 2.800 2.745 2.650 2.808 0.008 6 0 "[ . 1 . 2]" 2
25 1 53 LEU O 1 57 VAL H 0.000 . 2.000 1.980 1.892 2.422 0.422 20 0 "[ . 1 . 2]" 2
26 1 53 LEU O 1 57 VAL N 0.000 . 2.800 2.879 2.795 2.949 0.149 4 0 "[ . 1 . 2]" 2
27 1 52 ALA O 1 56 ALA H 0.000 . 2.000 1.991 1.883 2.046 0.046 6 0 "[ . 1 . 2]" 2
28 1 52 ALA O 1 56 ALA N 0.000 . 2.800 2.827 2.755 2.883 0.083 18 0 "[ . 1 . 2]" 2
29 1 20 GLU O 1 24 LYS H 0.000 . 2.000 2.084 2.027 2.159 0.159 12 0 "[ . 1 . 2]" 2
30 1 20 GLU O 1 24 LYS N 0.000 . 2.800 2.823 2.755 2.866 0.066 10 0 "[ . 1 . 2]" 2
31 1 19 LYS O 1 23 GLU H 0.000 . 2.200 1.793 1.695 1.978 . 0 0 "[ . 1 . 2]" 2
32 1 19 LYS O 1 23 GLU N 0.000 . 3.000 2.731 2.646 2.911 . 0 0 "[ . 1 . 2]" 2
33 1 18 VAL O 1 22 LEU H 0.000 . 2.200 1.840 1.718 1.900 . 0 0 "[ . 1 . 2]" 2
34 1 18 VAL O 1 22 LEU N 0.000 . 3.000 2.758 2.642 2.836 . 0 0 "[ . 1 . 2]" 2
35 1 17 HIS O 1 21 ALA H 0.000 . 2.000 1.927 1.863 2.005 0.005 8 0 "[ . 1 . 2]" 2
36 1 17 HIS O 1 21 ALA N 0.000 . 2.800 2.894 2.842 2.965 0.165 8 0 "[ . 1 . 2]" 2
37 1 16 ALA O 1 20 GLU H 0.000 . 2.000 1.923 1.819 1.971 . 0 0 "[ . 1 . 2]" 2
38 1 16 ALA O 1 20 GLU N 0.000 . 2.800 2.811 2.727 2.875 0.075 13 0 "[ . 1 . 2]" 2
39 1 11 CYS SG 1 14 CYS SG 0.000 . 4.800 4.659 4.651 4.670 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 2:42:07 PM GMT (wattos1)