NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636216 |
6gnz   |
34278 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gnz
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 420
_Distance_constraint_stats_list.Viol_count 889
_Distance_constraint_stats_list.Viol_total 662.766
_Distance_constraint_stats_list.Viol_max 0.181
_Distance_constraint_stats_list.Viol_rms 0.0146
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0373
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ARG 0.293 0.083 19 0 "[ . 1 . 2]"
1 2 ASN 0.418 0.083 19 0 "[ . 1 . 2]"
1 3 LYS 3.262 0.170 9 0 "[ . 1 . 2]"
1 4 LEU 2.158 0.123 12 0 "[ . 1 . 2]"
1 5 ALA 2.010 0.080 7 0 "[ . 1 . 2]"
1 6 TYR 2.288 0.080 7 0 "[ . 1 . 2]"
1 7 ASN 1.748 0.077 9 0 "[ . 1 . 2]"
1 8 MET 2.610 0.141 9 0 "[ . 1 . 2]"
1 9 GLY 0.092 0.034 17 0 "[ . 1 . 2]"
1 10 HIS 4.265 0.136 12 0 "[ . 1 . 2]"
1 11 TYR 2.725 0.098 6 0 "[ . 1 . 2]"
1 12 ALA 0.232 0.026 17 0 "[ . 1 . 2]"
1 13 GLY 0.211 0.046 14 0 "[ . 1 . 2]"
1 14 LYS 2.202 0.181 14 0 "[ . 1 . 2]"
1 15 ALA 3.023 0.098 6 0 "[ . 1 . 2]"
1 16 THR 4.017 0.093 17 0 "[ . 1 . 2]"
1 17 ILE 0.756 0.066 6 0 "[ . 1 . 2]"
1 18 PHE 2.245 0.097 16 0 "[ . 1 . 2]"
1 19 GLY 0.793 0.090 1 0 "[ . 1 . 2]"
1 20 LEU 6.739 0.097 16 0 "[ . 1 . 2]"
1 21 ALA 3.777 0.104 9 0 "[ . 1 . 2]"
1 22 ALA 1.618 0.071 14 0 "[ . 1 . 2]"
1 23 TRP 3.401 0.089 6 0 "[ . 1 . 2]"
1 24 ALA 0.736 0.078 20 0 "[ . 1 . 2]"
1 25 LEU 1.599 0.104 9 0 "[ . 1 . 2]"
1 26 LEU 4.061 0.118 15 0 "[ . 1 . 2]"
1 27 ALA 4.355 0.118 15 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ARG HA 1 1 ARG QD . . 4.130 3.456 2.024 4.160 0.030 7 0 "[ . 1 . 2]" 1
2 1 1 ARG HA 1 1 ARG QG . . 3.540 2.597 2.316 3.074 . 0 0 "[ . 1 . 2]" 1
3 1 1 ARG HA 1 2 ASN H . . 3.210 2.554 2.107 3.293 0.083 19 0 "[ . 1 . 2]" 1
4 1 1 ARG QB 1 1 ARG QD . . 3.430 2.262 2.051 2.808 . 0 0 "[ . 1 . 2]" 1
5 1 1 ARG QB 1 1 ARG HE . . 4.750 3.371 1.840 4.078 . 0 0 "[ . 1 . 2]" 1
6 1 1 ARG QB 1 2 ASN H . . 4.470 2.946 2.049 3.989 . 0 0 "[ . 1 . 2]" 1
7 1 1 ARG QG 1 2 ASN H . . 4.530 4.215 3.734 4.562 0.032 3 0 "[ . 1 . 2]" 1
8 1 2 ASN H 1 3 LYS H . . 5.500 3.748 1.782 4.544 . 0 0 "[ . 1 . 2]" 1
9 1 2 ASN HA 1 3 LYS H . . 3.400 2.496 2.034 3.470 0.070 18 0 "[ . 1 . 2]" 1
10 1 2 ASN QB 1 3 LYS H . . 4.120 3.158 2.030 3.973 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 3 LYS QB . . 3.590 2.531 2.254 3.305 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS H 1 3 LYS QD . . 5.230 4.702 3.936 5.268 0.038 1 0 "[ . 1 . 2]" 1
13 1 3 LYS H 1 3 LYS HG2 . . 4.770 4.176 2.129 4.827 0.057 17 0 "[ . 1 . 2]" 1
14 1 3 LYS H 1 3 LYS QG . . 4.190 3.782 2.017 4.176 . 0 0 "[ . 1 . 2]" 1
15 1 3 LYS H 1 3 LYS HG3 . . 4.770 4.346 2.500 4.838 0.068 1 0 "[ . 1 . 2]" 1
16 1 3 LYS H 1 4 LEU H . . 4.740 4.156 1.838 4.570 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS H 1 4 LEU HB2 . . 5.500 4.559 3.546 5.398 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS HA 1 3 LYS QD . . 4.610 4.018 2.038 4.503 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS HA 1 3 LYS QE . . 4.140 3.945 1.972 4.211 0.071 2 0 "[ . 1 . 2]" 1
20 1 3 LYS HA 1 3 LYS QG . . 3.100 2.582 2.324 3.246 0.146 4 0 "[ . 1 . 2]" 1
21 1 3 LYS HA 1 4 LEU H . . 3.390 2.296 2.050 3.442 0.052 2 0 "[ . 1 . 2]" 1
22 1 3 LYS HA 1 4 LEU HB2 . . 5.310 4.422 4.079 5.401 0.091 2 0 "[ . 1 . 2]" 1
23 1 3 LYS HA 1 8 MET H . . 5.090 4.575 4.037 5.024 . 0 0 "[ . 1 . 2]" 1
24 1 3 LYS HA 1 8 MET QB . . 5.130 4.513 3.409 5.186 0.056 10 0 "[ . 1 . 2]" 1
25 1 3 LYS HA 1 8 MET ME . . 5.460 5.156 4.443 5.528 0.068 18 0 "[ . 1 . 2]" 1
26 1 3 LYS QB 1 3 LYS QE . . 3.330 2.104 1.840 3.500 0.170 9 0 "[ . 1 . 2]" 1
27 1 3 LYS QB 1 4 LEU H . . 4.050 3.481 1.953 3.895 . 0 0 "[ . 1 . 2]" 1
28 1 3 LYS HB2 1 3 LYS QE . . 4.140 3.178 1.915 3.862 . 0 0 "[ . 1 . 2]" 1
29 1 3 LYS HB3 1 3 LYS QE . . 4.140 2.353 1.851 4.078 . 0 0 "[ . 1 . 2]" 1
30 1 3 LYS QE 1 4 LEU H . . 4.260 3.676 2.222 4.341 0.081 13 0 "[ . 1 . 2]" 1
31 1 3 LYS QE 1 4 LEU HA . . 5.040 3.565 3.075 4.713 . 0 0 "[ . 1 . 2]" 1
32 1 3 LYS QE 1 4 LEU HB2 . . 5.020 4.989 3.650 5.143 0.123 12 0 "[ . 1 . 2]" 1
33 1 3 LYS QG 1 4 LEU H . . 5.340 2.598 1.779 3.462 . 0 0 "[ . 1 . 2]" 1
34 1 3 LYS QG 1 8 MET H . . 5.340 4.591 3.070 5.481 0.141 9 0 "[ . 1 . 2]" 1
35 1 3 LYS QG 1 8 MET QB . . 5.220 3.801 2.335 5.314 0.094 2 0 "[ . 1 . 2]" 1
36 1 4 LEU H 1 4 LEU HB2 . . 3.720 3.212 2.391 3.495 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU H 1 4 LEU MD1 . . 5.310 4.391 4.069 4.467 . 0 0 "[ . 1 . 2]" 1
38 1 4 LEU H 1 4 LEU QD . . 4.550 4.020 3.670 4.117 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU H 1 4 LEU MD2 . . 5.310 4.671 4.174 4.933 . 0 0 "[ . 1 . 2]" 1
40 1 4 LEU H 1 5 ALA H . . 4.720 4.243 4.096 4.549 . 0 0 "[ . 1 . 2]" 1
41 1 4 LEU H 1 7 ASN HA . . 5.500 5.101 4.762 5.489 . 0 0 "[ . 1 . 2]" 1
42 1 4 LEU H 1 7 ASN QB . . 4.430 2.175 1.800 2.659 . 0 0 "[ . 1 . 2]" 1
43 1 4 LEU H 1 7 ASN QD . . 5.340 4.336 2.640 5.382 0.042 16 0 "[ . 1 . 2]" 1
44 1 4 LEU H 1 8 MET QB . . 5.290 3.772 3.022 4.647 . 0 0 "[ . 1 . 2]" 1
45 1 4 LEU HA 1 4 LEU MD1 . . 4.130 2.146 2.089 2.251 . 0 0 "[ . 1 . 2]" 1
46 1 4 LEU HA 1 4 LEU QD . . 3.540 2.137 2.081 2.238 . 0 0 "[ . 1 . 2]" 1
47 1 4 LEU HA 1 4 LEU MD2 . . 4.130 3.914 3.882 3.965 . 0 0 "[ . 1 . 2]" 1
48 1 4 LEU HA 1 5 ALA H . . 3.060 2.331 2.216 2.492 . 0 0 "[ . 1 . 2]" 1
49 1 4 LEU HA 1 5 ALA MB . . 4.060 4.086 4.031 4.128 0.068 6 0 "[ . 1 . 2]" 1
50 1 4 LEU HA 1 6 TYR H . . 4.830 4.224 4.011 4.564 . 0 0 "[ . 1 . 2]" 1
51 1 4 LEU HA 1 7 ASN H . . 4.420 4.343 4.185 4.464 0.043 7 0 "[ . 1 . 2]" 1
52 1 4 LEU HA 1 8 MET H . . 5.460 4.955 4.718 5.244 . 0 0 "[ . 1 . 2]" 1
53 1 4 LEU HB2 1 4 LEU QD . . 3.090 2.123 2.082 2.147 . 0 0 "[ . 1 . 2]" 1
54 1 4 LEU HB3 1 4 LEU QD . . 2.830 2.223 2.173 2.272 . 0 0 "[ . 1 . 2]" 1
55 1 4 LEU HB3 1 5 ALA H . . 4.500 3.682 3.458 3.999 . 0 0 "[ . 1 . 2]" 1
56 1 4 LEU HB3 1 6 TYR H . . 4.140 3.322 2.867 3.777 . 0 0 "[ . 1 . 2]" 1
57 1 4 LEU HB3 1 6 TYR QD . . 5.260 4.799 4.168 5.268 0.008 15 0 "[ . 1 . 2]" 1
58 1 4 LEU HB3 1 7 ASN QD . . 5.340 4.047 2.368 5.141 . 0 0 "[ . 1 . 2]" 1
59 1 4 LEU QD 1 5 ALA MB . . 5.440 3.448 3.175 3.815 . 0 0 "[ . 1 . 2]" 1
60 1 4 LEU QD 1 6 TYR QD . . 4.730 2.703 2.207 3.240 . 0 0 "[ . 1 . 2]" 1
61 1 4 LEU MD1 1 5 ALA H . . 4.660 2.530 2.186 2.850 . 0 0 "[ . 1 . 2]" 1
62 1 4 LEU MD1 1 6 TYR QD . . 5.500 3.698 2.616 4.486 . 0 0 "[ . 1 . 2]" 1
63 1 4 LEU MD1 1 6 TYR QE . . 5.500 4.858 3.810 5.528 0.028 14 0 "[ . 1 . 2]" 1
64 1 4 LEU MD2 1 5 ALA H . . 4.660 3.900 3.629 4.197 . 0 0 "[ . 1 . 2]" 1
65 1 4 LEU MD2 1 6 TYR QD . . 5.500 2.802 2.224 3.437 . 0 0 "[ . 1 . 2]" 1
66 1 4 LEU MD2 1 6 TYR QE . . 5.500 4.468 3.707 5.160 . 0 0 "[ . 1 . 2]" 1
67 1 4 LEU HG 1 5 ALA H . . 4.600 2.218 1.875 2.634 . 0 0 "[ . 1 . 2]" 1
68 1 4 LEU HG 1 6 TYR H . . 5.500 2.087 1.787 2.500 . 0 0 "[ . 1 . 2]" 1
69 1 4 LEU HG 1 6 TYR QD . . 5.380 2.923 2.312 3.425 . 0 0 "[ . 1 . 2]" 1
70 1 4 LEU HG 1 6 TYR QE . . 5.500 4.953 4.273 5.443 . 0 0 "[ . 1 . 2]" 1
71 1 5 ALA H 1 6 TYR H . . 4.270 2.672 2.552 2.801 . 0 0 "[ . 1 . 2]" 1
72 1 5 ALA H 1 6 TYR HA . . 5.480 5.279 5.169 5.399 . 0 0 "[ . 1 . 2]" 1
73 1 5 ALA H 1 6 TYR HB2 . . 5.020 4.900 4.770 5.056 0.036 2 0 "[ . 1 . 2]" 1
74 1 5 ALA H 1 6 TYR QD . . 5.500 4.180 3.889 4.453 . 0 0 "[ . 1 . 2]" 1
75 1 5 ALA H 1 8 MET H . . 5.500 4.920 4.712 5.092 . 0 0 "[ . 1 . 2]" 1
76 1 5 ALA H 1 9 GLY H . . 5.500 5.369 5.094 5.534 0.034 17 0 "[ . 1 . 2]" 1
77 1 5 ALA HA 1 6 TYR H . . 3.380 3.442 3.409 3.460 0.080 7 0 "[ . 1 . 2]" 1
78 1 5 ALA HA 1 6 TYR QD . . 5.500 5.375 4.999 5.519 0.019 14 0 "[ . 1 . 2]" 1
79 1 5 ALA HA 1 8 MET QB . . 4.400 3.764 3.350 4.220 . 0 0 "[ . 1 . 2]" 1
80 1 5 ALA HA 1 9 GLY H . . 4.100 3.020 2.636 3.272 . 0 0 "[ . 1 . 2]" 1
81 1 5 ALA HA 1 10 HIS H . . 5.500 4.509 4.134 4.912 . 0 0 "[ . 1 . 2]" 1
82 1 5 ALA MB 1 6 TYR H . . 4.250 2.558 2.351 2.765 . 0 0 "[ . 1 . 2]" 1
83 1 5 ALA MB 1 6 TYR QD . . 4.980 3.190 2.565 3.520 . 0 0 "[ . 1 . 2]" 1
84 1 5 ALA MB 1 6 TYR QE . . 5.310 3.824 3.430 4.159 . 0 0 "[ . 1 . 2]" 1
85 1 5 ALA MB 1 7 ASN H . . 5.410 4.325 4.221 4.455 . 0 0 "[ . 1 . 2]" 1
86 1 5 ALA MB 1 10 HIS H . . 5.500 4.551 4.190 4.771 . 0 0 "[ . 1 . 2]" 1
87 1 6 TYR H 1 6 TYR HB2 . . 3.870 2.453 2.377 2.534 . 0 0 "[ . 1 . 2]" 1
88 1 6 TYR H 1 6 TYR HB3 . . 4.050 3.651 3.621 3.684 . 0 0 "[ . 1 . 2]" 1
89 1 6 TYR H 1 6 TYR QD . . 4.490 2.519 2.283 2.736 . 0 0 "[ . 1 . 2]" 1
90 1 6 TYR H 1 6 TYR QE . . 5.500 4.530 4.386 4.717 . 0 0 "[ . 1 . 2]" 1
91 1 6 TYR H 1 7 ASN H . . 4.440 2.435 2.307 2.643 . 0 0 "[ . 1 . 2]" 1
92 1 6 TYR H 1 8 MET H . . 5.110 4.428 4.254 4.593 . 0 0 "[ . 1 . 2]" 1
93 1 6 TYR H 1 9 GLY H . . 5.500 4.840 4.713 4.978 . 0 0 "[ . 1 . 2]" 1
94 1 6 TYR H 1 10 HIS H . . 5.500 4.671 4.551 4.814 . 0 0 "[ . 1 . 2]" 1
95 1 6 TYR H 1 10 HIS QB . . 5.500 4.402 4.275 4.569 . 0 0 "[ . 1 . 2]" 1
96 1 6 TYR HA 1 6 TYR QD . . 4.000 2.858 2.724 3.040 . 0 0 "[ . 1 . 2]" 1
97 1 6 TYR HA 1 6 TYR QE . . 4.970 4.523 4.446 4.577 . 0 0 "[ . 1 . 2]" 1
98 1 6 TYR HA 1 7 ASN H . . 3.430 3.378 3.309 3.438 0.008 13 0 "[ . 1 . 2]" 1
99 1 6 TYR HA 1 10 HIS H . . 5.130 2.646 2.449 2.879 . 0 0 "[ . 1 . 2]" 1
100 1 6 TYR HB2 1 10 HIS H . . 5.500 5.429 5.311 5.538 0.038 13 0 "[ . 1 . 2]" 1
101 1 6 TYR HB2 1 10 HIS HD2 . . 5.500 5.446 4.981 5.567 0.067 2 0 "[ . 1 . 2]" 1
102 1 6 TYR HB3 1 10 HIS HD2 . . 5.500 3.712 3.252 3.834 . 0 0 "[ . 1 . 2]" 1
103 1 6 TYR QD 1 7 ASN H . . 4.750 4.430 4.248 4.616 . 0 0 "[ . 1 . 2]" 1
104 1 6 TYR QD 1 10 HIS HA . . 5.470 5.022 4.562 5.521 0.051 16 0 "[ . 1 . 2]" 1
105 1 6 TYR QD 1 10 HIS HD2 . . 5.500 3.472 2.984 3.676 . 0 0 "[ . 1 . 2]" 1
106 1 6 TYR QD 1 10 HIS HE1 . . 5.500 4.988 4.461 5.532 0.032 3 0 "[ . 1 . 2]" 1
107 1 6 TYR QE 1 10 HIS HD2 . . 5.500 5.399 4.732 5.541 0.041 4 0 "[ . 1 . 2]" 1
108 1 7 ASN H 1 7 ASN QB . . 3.590 2.369 2.263 2.608 . 0 0 "[ . 1 . 2]" 1
109 1 7 ASN H 1 7 ASN QD . . 5.340 4.298 3.102 4.704 . 0 0 "[ . 1 . 2]" 1
110 1 7 ASN H 1 8 MET H . . 4.110 2.583 2.501 2.720 . 0 0 "[ . 1 . 2]" 1
111 1 7 ASN H 1 8 MET QB . . 5.500 4.561 4.332 4.732 . 0 0 "[ . 1 . 2]" 1
112 1 7 ASN H 1 10 HIS H . . 4.280 4.327 4.277 4.357 0.077 9 0 "[ . 1 . 2]" 1
113 1 7 ASN H 1 10 HIS QB . . 4.830 4.351 4.280 4.461 . 0 0 "[ . 1 . 2]" 1
114 1 7 ASN HA 1 8 MET H . . 3.490 3.520 3.501 3.561 0.071 9 0 "[ . 1 . 2]" 1
115 1 7 ASN QB 1 8 MET H . . 3.790 2.243 1.943 2.569 . 0 0 "[ . 1 . 2]" 1
116 1 7 ASN HB2 1 8 MET H . . 4.650 3.195 1.958 3.765 . 0 0 "[ . 1 . 2]" 1
117 1 7 ASN HB3 1 8 MET H . . 4.650 2.599 2.109 3.498 . 0 0 "[ . 1 . 2]" 1
118 1 8 MET H 1 8 MET QB . . 3.800 2.355 2.259 2.511 . 0 0 "[ . 1 . 2]" 1
119 1 8 MET H 1 8 MET ME . . 5.430 3.983 3.681 4.369 . 0 0 "[ . 1 . 2]" 1
120 1 8 MET H 1 8 MET HG2 . . 4.890 3.696 2.525 4.763 . 0 0 "[ . 1 . 2]" 1
121 1 8 MET H 1 8 MET QG . . 4.300 3.353 2.497 4.099 . 0 0 "[ . 1 . 2]" 1
122 1 8 MET H 1 8 MET HG3 . . 4.890 4.121 3.703 4.486 . 0 0 "[ . 1 . 2]" 1
123 1 8 MET H 1 10 HIS QB . . 5.500 5.144 5.015 5.292 . 0 0 "[ . 1 . 2]" 1
124 1 8 MET H 1 11 TYR QD . . 5.450 4.778 4.562 5.027 . 0 0 "[ . 1 . 2]" 1
125 1 8 MET HA 1 8 MET ME . . 4.330 1.946 1.781 2.475 . 0 0 "[ . 1 . 2]" 1
126 1 8 MET HA 1 10 HIS H . . 4.930 4.864 4.712 4.963 0.033 12 0 "[ . 1 . 2]" 1
127 1 8 MET HA 1 11 TYR H . . 4.910 4.167 3.877 4.459 . 0 0 "[ . 1 . 2]" 1
128 1 8 MET HA 1 11 TYR QD . . 4.550 4.576 4.511 4.632 0.082 15 0 "[ . 1 . 2]" 1
129 1 8 MET HA 1 12 ALA H . . 5.400 4.101 3.802 4.407 . 0 0 "[ . 1 . 2]" 1
130 1 8 MET HA 1 12 ALA MB . . 5.220 4.207 3.911 4.588 . 0 0 "[ . 1 . 2]" 1
131 1 8 MET QB 1 9 GLY H . . 4.210 2.432 2.269 2.581 . 0 0 "[ . 1 . 2]" 1
132 1 8 MET QB 1 10 HIS H . . 5.500 4.767 4.631 4.924 . 0 0 "[ . 1 . 2]" 1
133 1 8 MET QB 1 12 ALA H . . 5.500 5.111 4.709 5.500 . 0 0 "[ . 1 . 2]" 1
134 1 8 MET QB 1 12 ALA MB . . 5.500 4.369 3.815 4.943 . 0 0 "[ . 1 . 2]" 1
135 1 8 MET ME 1 11 TYR QD . . 5.480 5.004 4.471 5.546 0.066 2 0 "[ . 1 . 2]" 1
136 1 8 MET ME 1 12 ALA HA . . 5.310 4.922 4.289 5.336 0.026 17 0 "[ . 1 . 2]" 1
137 1 8 MET ME 1 12 ALA MB . . 5.500 3.942 3.052 4.472 . 0 0 "[ . 1 . 2]" 1
138 1 8 MET ME 1 15 ALA MB . . 5.500 5.467 5.049 5.586 0.086 11 0 "[ . 1 . 2]" 1
139 1 8 MET QG 1 9 GLY H . . 4.720 3.735 3.162 4.249 . 0 0 "[ . 1 . 2]" 1
140 1 8 MET HG2 1 9 GLY H . . 5.430 4.442 3.957 4.662 . 0 0 "[ . 1 . 2]" 1
141 1 8 MET HG3 1 9 GLY H . . 5.430 4.134 3.240 4.896 . 0 0 "[ . 1 . 2]" 1
142 1 9 GLY H 1 10 HIS H . . 4.370 2.711 2.604 2.798 . 0 0 "[ . 1 . 2]" 1
143 1 9 GLY H 1 10 HIS HA . . 5.500 5.329 5.215 5.427 . 0 0 "[ . 1 . 2]" 1
144 1 9 GLY H 1 10 HIS QB . . 5.500 4.515 4.411 4.609 . 0 0 "[ . 1 . 2]" 1
145 1 9 GLY H 1 11 TYR H . . 5.500 4.256 4.050 4.351 . 0 0 "[ . 1 . 2]" 1
146 1 9 GLY H 1 12 ALA H . . 5.500 4.584 4.469 4.700 . 0 0 "[ . 1 . 2]" 1
147 1 9 GLY H 1 12 ALA MB . . 4.970 4.481 4.353 4.632 . 0 0 "[ . 1 . 2]" 1
148 1 9 GLY QA 1 10 HIS H . . 3.000 2.658 2.614 2.728 . 0 0 "[ . 1 . 2]" 1
149 1 9 GLY QA 1 11 TYR H . . 4.800 4.185 4.062 4.292 . 0 0 "[ . 1 . 2]" 1
150 1 9 GLY QA 1 12 ALA H . . 4.130 3.383 3.232 3.545 . 0 0 "[ . 1 . 2]" 1
151 1 10 HIS H 1 10 HIS QB . . 3.560 2.275 2.230 2.337 . 0 0 "[ . 1 . 2]" 1
152 1 10 HIS H 1 10 HIS HD2 . . 5.500 5.240 5.153 5.327 . 0 0 "[ . 1 . 2]" 1
153 1 10 HIS H 1 11 TYR H . . 3.680 2.677 2.590 2.748 . 0 0 "[ . 1 . 2]" 1
154 1 10 HIS H 1 11 TYR HB2 . . 5.150 4.721 4.558 4.877 . 0 0 "[ . 1 . 2]" 1
155 1 10 HIS H 1 11 TYR QD . . 5.170 4.538 4.289 4.792 . 0 0 "[ . 1 . 2]" 1
156 1 10 HIS H 1 12 ALA H . . 4.100 3.948 3.869 4.036 . 0 0 "[ . 1 . 2]" 1
157 1 10 HIS HA 1 10 HIS HE1 . . 4.500 4.596 4.552 4.636 0.136 12 0 "[ . 1 . 2]" 1
158 1 10 HIS HA 1 11 TYR H . . 3.560 3.551 3.520 3.575 0.015 11 0 "[ . 1 . 2]" 1
159 1 10 HIS HA 1 12 ALA H . . 5.190 4.296 4.102 4.508 . 0 0 "[ . 1 . 2]" 1
160 1 10 HIS HA 1 14 LYS QE . . 5.500 4.895 3.159 5.564 0.064 7 0 "[ . 1 . 2]" 1
161 1 10 HIS QB 1 11 TYR H . . 4.190 2.628 2.545 2.713 . 0 0 "[ . 1 . 2]" 1
162 1 10 HIS QB 1 11 TYR QD . . 3.650 3.439 3.031 3.662 0.012 18 0 "[ . 1 . 2]" 1
163 1 10 HIS QB 1 11 TYR QE . . 4.710 4.564 4.101 4.732 0.022 1 0 "[ . 1 . 2]" 1
164 1 10 HIS QB 1 14 LYS QZ . . 5.500 4.842 4.364 5.583 0.083 11 0 "[ . 1 . 2]" 1
165 1 10 HIS HD2 1 11 TYR QD . . 5.250 4.371 3.712 4.875 . 0 0 "[ . 1 . 2]" 1
166 1 10 HIS HD2 1 11 TYR QE . . 5.060 4.351 3.757 4.894 . 0 0 "[ . 1 . 2]" 1
167 1 10 HIS HE1 1 14 LYS QD . . 4.030 3.609 2.842 4.066 0.036 1 0 "[ . 1 . 2]" 1
168 1 10 HIS HE1 1 14 LYS QE . . 5.090 2.951 2.418 4.692 . 0 0 "[ . 1 . 2]" 1
169 1 11 TYR H 1 11 TYR HB2 . . 3.720 2.295 2.189 2.387 . 0 0 "[ . 1 . 2]" 1
170 1 11 TYR H 1 11 TYR HB3 . . 4.120 3.569 3.508 3.630 . 0 0 "[ . 1 . 2]" 1
171 1 11 TYR H 1 11 TYR QD . . 3.940 2.646 2.367 2.878 . 0 0 "[ . 1 . 2]" 1
172 1 11 TYR H 1 11 TYR QE . . 4.940 4.789 4.639 4.949 0.009 4 0 "[ . 1 . 2]" 1
173 1 11 TYR H 1 12 ALA MB . . 4.330 4.292 4.209 4.336 0.006 19 0 "[ . 1 . 2]" 1
174 1 11 TYR HA 1 11 TYR QD . . 3.800 2.890 2.692 3.069 . 0 0 "[ . 1 . 2]" 1
175 1 11 TYR HA 1 11 TYR QE . . 5.020 4.453 4.324 4.635 . 0 0 "[ . 1 . 2]" 1
176 1 11 TYR HA 1 12 ALA H . . 3.550 3.489 3.454 3.531 . 0 0 "[ . 1 . 2]" 1
177 1 11 TYR HA 1 14 LYS H . . 4.050 3.084 2.849 3.322 . 0 0 "[ . 1 . 2]" 1
178 1 11 TYR HB2 1 12 ALA H . . 5.500 3.044 2.891 3.195 . 0 0 "[ . 1 . 2]" 1
179 1 11 TYR HB2 1 13 GLY H . . 5.500 5.339 5.209 5.481 . 0 0 "[ . 1 . 2]" 1
180 1 11 TYR HB2 1 14 LYS H . . 5.500 5.530 5.468 5.576 0.076 3 0 "[ . 1 . 2]" 1
181 1 11 TYR HB3 1 12 ALA H . . 4.450 3.586 3.420 3.790 . 0 0 "[ . 1 . 2]" 1
182 1 11 TYR QD 1 12 ALA H . . 5.460 4.577 4.473 4.657 . 0 0 "[ . 1 . 2]" 1
183 1 11 TYR QD 1 14 LYS H . . 5.500 5.233 4.813 5.517 0.017 13 0 "[ . 1 . 2]" 1
184 1 11 TYR QD 1 14 LYS QD . . 5.500 5.102 3.577 5.513 0.013 4 0 "[ . 1 . 2]" 1
185 1 11 TYR QD 1 15 ALA H . . 5.500 4.566 4.202 4.936 . 0 0 "[ . 1 . 2]" 1
186 1 11 TYR QD 1 15 ALA HA . . 5.500 5.300 4.960 5.533 0.033 11 0 "[ . 1 . 2]" 1
187 1 11 TYR QD 1 15 ALA MB . . 4.480 3.754 3.611 3.895 . 0 0 "[ . 1 . 2]" 1
188 1 11 TYR QE 1 15 ALA MB . . 5.500 5.548 5.481 5.598 0.098 6 0 "[ . 1 . 2]" 1
189 1 12 ALA H 1 13 GLY H . . 3.620 2.731 2.654 2.830 . 0 0 "[ . 1 . 2]" 1
190 1 12 ALA H 1 13 GLY QA . . 5.240 4.597 4.532 4.677 . 0 0 "[ . 1 . 2]" 1
191 1 12 ALA H 1 15 ALA H . . 5.490 4.670 4.575 4.767 . 0 0 "[ . 1 . 2]" 1
192 1 12 ALA HA 1 13 GLY H . . 3.500 3.503 3.472 3.521 0.021 6 0 "[ . 1 . 2]" 1
193 1 12 ALA MB 1 13 GLY H . . 3.430 2.507 2.299 2.654 . 0 0 "[ . 1 . 2]" 1
194 1 12 ALA MB 1 13 GLY QA . . 3.600 3.554 3.462 3.615 0.015 10 0 "[ . 1 . 2]" 1
195 1 12 ALA MB 1 16 THR H . . 5.500 4.810 4.550 5.137 . 0 0 "[ . 1 . 2]" 1
196 1 13 GLY QA 1 14 LYS HB2 . . 5.070 4.673 4.391 4.791 . 0 0 "[ . 1 . 2]" 1
197 1 13 GLY QA 1 14 LYS QD . . 4.660 3.419 2.944 4.706 0.046 14 0 "[ . 1 . 2]" 1
198 1 13 GLY QA 1 15 ALA H . . 4.300 4.141 3.974 4.302 0.002 13 0 "[ . 1 . 2]" 1
199 1 14 LYS H 1 14 LYS HB3 . . 3.770 3.557 3.245 3.679 . 0 0 "[ . 1 . 2]" 1
200 1 14 LYS H 1 14 LYS QD . . 5.220 2.480 2.106 3.222 . 0 0 "[ . 1 . 2]" 1
201 1 14 LYS H 1 14 LYS QE . . 5.500 4.157 2.085 4.952 . 0 0 "[ . 1 . 2]" 1
202 1 14 LYS H 1 14 LYS QG . . 4.770 3.557 2.155 3.796 . 0 0 "[ . 1 . 2]" 1
203 1 14 LYS H 1 14 LYS QZ . . 4.800 4.439 3.514 4.824 0.024 4 0 "[ . 1 . 2]" 1
204 1 14 LYS H 1 15 ALA H . . 4.100 2.586 2.388 2.791 . 0 0 "[ . 1 . 2]" 1
205 1 14 LYS H 1 15 ALA MB . . 5.480 4.305 4.071 4.490 . 0 0 "[ . 1 . 2]" 1
206 1 14 LYS H 1 16 THR H . . 3.960 3.990 3.955 4.039 0.079 10 0 "[ . 1 . 2]" 1
207 1 14 LYS HA 1 14 LYS QD . . 3.730 2.716 2.041 3.911 0.181 14 0 "[ . 1 . 2]" 1
208 1 14 LYS HA 1 14 LYS QG . . 2.700 2.416 2.270 2.577 . 0 0 "[ . 1 . 2]" 1
209 1 14 LYS HA 1 15 ALA H . . 3.480 3.484 3.425 3.516 0.036 14 0 "[ . 1 . 2]" 1
210 1 14 LYS HA 1 16 THR H . . 5.500 4.139 3.961 4.336 . 0 0 "[ . 1 . 2]" 1
211 1 14 LYS HA 1 17 ILE H . . 5.500 3.370 3.184 3.739 . 0 0 "[ . 1 . 2]" 1
212 1 14 LYS HA 1 17 ILE MG . . 3.860 2.024 1.920 2.379 . 0 0 "[ . 1 . 2]" 1
213 1 14 LYS HA 1 18 PHE QD . . 5.260 3.263 2.957 3.739 . 0 0 "[ . 1 . 2]" 1
214 1 14 LYS HA 1 18 PHE QE . . 5.500 3.821 3.468 4.362 . 0 0 "[ . 1 . 2]" 1
215 1 14 LYS HB2 1 15 ALA H . . 5.500 2.965 2.628 3.169 . 0 0 "[ . 1 . 2]" 1
216 1 14 LYS HB2 1 16 THR H . . 5.500 5.147 4.903 5.276 . 0 0 "[ . 1 . 2]" 1
217 1 14 LYS HB3 1 15 ALA HA . . 4.500 4.119 3.720 4.376 . 0 0 "[ . 1 . 2]" 1
218 1 14 LYS HB3 1 16 THR H . . 5.500 5.314 4.834 5.460 . 0 0 "[ . 1 . 2]" 1
219 1 14 LYS HB3 1 18 PHE QD . . 4.440 2.527 2.020 3.691 . 0 0 "[ . 1 . 2]" 1
220 1 14 LYS HB3 1 19 GLY H . . 5.500 5.051 4.693 5.354 . 0 0 "[ . 1 . 2]" 1
221 1 14 LYS QD 1 14 LYS QG . . 2.400 2.072 1.963 2.095 . 0 0 "[ . 1 . 2]" 1
222 1 14 LYS QD 1 18 PHE QD . . 5.500 4.665 3.671 5.129 . 0 0 "[ . 1 . 2]" 1
223 1 14 LYS QD 1 18 PHE QE . . 5.500 4.243 2.928 4.986 . 0 0 "[ . 1 . 2]" 1
224 1 14 LYS QE 1 14 LYS QG . . 3.490 2.269 2.112 2.723 . 0 0 "[ . 1 . 2]" 1
225 1 14 LYS QE 1 18 PHE QE . . 5.000 3.775 2.315 5.033 0.033 10 0 "[ . 1 . 2]" 1
226 1 14 LYS HG2 1 18 PHE QD . . 4.540 3.842 3.250 4.226 . 0 0 "[ . 1 . 2]" 1
227 1 14 LYS HG2 1 18 PHE QE . . 4.800 3.449 2.652 4.396 . 0 0 "[ . 1 . 2]" 1
228 1 14 LYS HG3 1 18 PHE QD . . 4.540 3.116 2.373 4.586 0.046 14 0 "[ . 1 . 2]" 1
229 1 14 LYS HG3 1 18 PHE QE . . 4.800 2.500 2.025 4.313 . 0 0 "[ . 1 . 2]" 1
230 1 15 ALA H 1 15 ALA MB . . 3.620 2.258 2.222 2.294 . 0 0 "[ . 1 . 2]" 1
231 1 15 ALA H 1 16 THR H . . 4.140 2.553 2.475 2.622 . 0 0 "[ . 1 . 2]" 1
232 1 15 ALA H 1 16 THR HA . . 5.300 5.131 5.052 5.195 . 0 0 "[ . 1 . 2]" 1
233 1 15 ALA HA 1 16 THR H . . 3.460 3.470 3.439 3.487 0.027 3 0 "[ . 1 . 2]" 1
234 1 15 ALA HA 1 18 PHE H . . 4.360 3.762 3.565 3.945 . 0 0 "[ . 1 . 2]" 1
235 1 15 ALA HA 1 18 PHE QB . . 3.610 3.495 3.236 3.642 0.032 13 0 "[ . 1 . 2]" 1
236 1 15 ALA HA 1 18 PHE QD . . 4.680 4.571 4.320 4.699 0.019 6 0 "[ . 1 . 2]" 1
237 1 15 ALA HA 1 19 GLY H . . 4.120 2.331 2.220 2.478 . 0 0 "[ . 1 . 2]" 1
238 1 15 ALA MB 1 16 THR H . . 4.000 2.799 2.712 2.873 . 0 0 "[ . 1 . 2]" 1
239 1 15 ALA MB 1 16 THR HA . . 3.970 3.873 3.810 3.924 . 0 0 "[ . 1 . 2]" 1
240 1 15 ALA MB 1 17 ILE H . . 4.920 4.690 4.616 4.766 . 0 0 "[ . 1 . 2]" 1
241 1 15 ALA MB 1 18 PHE QB . . 5.500 4.806 4.597 4.944 . 0 0 "[ . 1 . 2]" 1
242 1 15 ALA MB 1 19 GLY H . . 5.500 3.827 3.682 3.992 . 0 0 "[ . 1 . 2]" 1
243 1 15 ALA MB 1 20 LEU H . . 4.050 4.099 4.057 4.124 0.074 8 0 "[ . 1 . 2]" 1
244 1 15 ALA MB 1 20 LEU MD1 . . 4.590 4.186 3.308 4.616 0.026 12 0 "[ . 1 . 2]" 1
245 1 16 THR H 1 16 THR MG . . 4.440 3.780 3.746 3.833 . 0 0 "[ . 1 . 2]" 1
246 1 16 THR H 1 17 ILE H . . 4.200 2.569 2.525 2.604 . 0 0 "[ . 1 . 2]" 1
247 1 16 THR H 1 17 ILE HB . . 5.500 5.264 5.143 5.361 . 0 0 "[ . 1 . 2]" 1
248 1 16 THR H 1 17 ILE MG . . 4.400 3.885 3.781 4.012 . 0 0 "[ . 1 . 2]" 1
249 1 16 THR H 1 18 PHE H . . 5.400 4.301 4.188 4.366 . 0 0 "[ . 1 . 2]" 1
250 1 16 THR H 1 20 LEU H . . 4.560 4.615 4.597 4.653 0.093 17 0 "[ . 1 . 2]" 1
251 1 16 THR H 1 20 LEU HB2 . . 4.750 4.752 4.649 4.812 0.062 20 0 "[ . 1 . 2]" 1
252 1 16 THR HA 1 16 THR MG . . 3.270 2.299 2.220 2.376 . 0 0 "[ . 1 . 2]" 1
253 1 16 THR HA 1 17 ILE H . . 4.300 3.553 3.540 3.575 . 0 0 "[ . 1 . 2]" 1
254 1 16 THR HA 1 19 GLY H . . 5.150 4.794 4.593 4.938 . 0 0 "[ . 1 . 2]" 1
255 1 16 THR HA 1 20 LEU H . . 3.440 3.055 2.951 3.142 . 0 0 "[ . 1 . 2]" 1
256 1 16 THR HA 1 20 LEU HB2 . . 4.520 2.127 1.951 2.287 . 0 0 "[ . 1 . 2]" 1
257 1 16 THR HA 1 20 LEU HB3 . . 4.750 3.569 3.249 3.904 . 0 0 "[ . 1 . 2]" 1
258 1 16 THR HA 1 20 LEU MD1 . . 3.900 2.644 1.874 3.045 . 0 0 "[ . 1 . 2]" 1
259 1 16 THR HA 1 20 LEU MD2 . . 3.580 3.084 2.783 3.411 . 0 0 "[ . 1 . 2]" 1
260 1 16 THR HA 1 20 LEU HG . . 5.440 4.707 4.268 4.934 . 0 0 "[ . 1 . 2]" 1
261 1 16 THR HA 1 21 ALA H . . 5.500 5.050 4.849 5.159 . 0 0 "[ . 1 . 2]" 1
262 1 16 THR HB 1 17 ILE H . . 4.150 2.803 2.727 2.902 . 0 0 "[ . 1 . 2]" 1
263 1 16 THR HB 1 17 ILE HB . . 4.350 4.358 4.280 4.398 0.048 18 0 "[ . 1 . 2]" 1
264 1 16 THR MG 1 17 ILE H . . 4.480 3.707 3.592 3.826 . 0 0 "[ . 1 . 2]" 1
265 1 16 THR MG 1 20 LEU H . . 5.500 4.571 4.480 4.687 . 0 0 "[ . 1 . 2]" 1
266 1 16 THR MG 1 20 LEU HB2 . . 4.210 3.114 3.016 3.229 . 0 0 "[ . 1 . 2]" 1
267 1 16 THR MG 1 20 LEU MD1 . . 2.990 3.039 2.996 3.078 0.088 18 0 "[ . 1 . 2]" 1
268 1 16 THR MG 1 20 LEU MD2 . . 3.190 2.046 1.910 2.344 . 0 0 "[ . 1 . 2]" 1
269 1 16 THR MG 1 21 ALA H . . 5.500 5.498 5.303 5.548 0.048 9 0 "[ . 1 . 2]" 1
270 1 17 ILE H 1 17 ILE HB . . 3.960 2.822 2.710 2.882 . 0 0 "[ . 1 . 2]" 1
271 1 17 ILE H 1 17 ILE HG12 . . 5.110 4.700 4.474 4.848 . 0 0 "[ . 1 . 2]" 1
272 1 17 ILE H 1 17 ILE QG . . 4.350 4.108 4.036 4.199 . 0 0 "[ . 1 . 2]" 1
273 1 17 ILE H 1 17 ILE HG13 . . 5.110 4.548 4.458 4.821 . 0 0 "[ . 1 . 2]" 1
274 1 17 ILE H 1 17 ILE MG . . 4.120 2.047 1.953 2.163 . 0 0 "[ . 1 . 2]" 1
275 1 17 ILE H 1 18 PHE H . . 4.360 2.679 2.647 2.717 . 0 0 "[ . 1 . 2]" 1
276 1 17 ILE HA 1 17 ILE MD . . 4.080 2.687 2.035 3.878 . 0 0 "[ . 1 . 2]" 1
277 1 17 ILE HA 1 17 ILE QG . . 3.520 2.797 2.426 3.010 . 0 0 "[ . 1 . 2]" 1
278 1 17 ILE HA 1 18 PHE H . . 4.000 3.565 3.553 3.582 . 0 0 "[ . 1 . 2]" 1
279 1 17 ILE HA 1 18 PHE QD . . 5.500 5.472 5.261 5.566 0.066 6 0 "[ . 1 . 2]" 1
280 1 17 ILE HA 1 21 ALA H . . 5.500 4.336 4.206 4.482 . 0 0 "[ . 1 . 2]" 1
281 1 17 ILE HB 1 17 ILE MD . . 3.540 2.453 2.351 3.281 . 0 0 "[ . 1 . 2]" 1
282 1 17 ILE QG 1 18 PHE H . . 4.570 3.493 3.353 4.302 . 0 0 "[ . 1 . 2]" 1
283 1 17 ILE QG 1 18 PHE QD . . 4.710 3.488 3.015 4.734 0.024 15 0 "[ . 1 . 2]" 1
284 1 17 ILE QG 1 18 PHE QE . . 5.010 3.670 3.333 4.575 . 0 0 "[ . 1 . 2]" 1
285 1 17 ILE MG 1 18 PHE H . . 4.230 1.983 1.900 2.048 . 0 0 "[ . 1 . 2]" 1
286 1 17 ILE MG 1 18 PHE HA . . 3.660 3.653 3.536 3.684 0.024 20 0 "[ . 1 . 2]" 1
287 1 17 ILE MG 1 18 PHE QB . . 4.350 3.403 3.333 3.466 . 0 0 "[ . 1 . 2]" 1
288 1 17 ILE MG 1 18 PHE QD . . 4.070 2.924 2.737 3.102 . 0 0 "[ . 1 . 2]" 1
289 1 17 ILE MG 1 18 PHE QE . . 4.640 3.209 3.086 3.403 . 0 0 "[ . 1 . 2]" 1
290 1 18 PHE H 1 18 PHE QB . . 3.610 2.453 2.402 2.504 . 0 0 "[ . 1 . 2]" 1
291 1 18 PHE H 1 18 PHE QD . . 4.500 3.135 3.022 3.270 . 0 0 "[ . 1 . 2]" 1
292 1 18 PHE H 1 19 GLY H . . 4.110 2.646 2.528 2.776 . 0 0 "[ . 1 . 2]" 1
293 1 18 PHE H 1 21 ALA MB . . 5.480 4.577 4.498 4.669 . 0 0 "[ . 1 . 2]" 1
294 1 18 PHE HA 1 18 PHE QD . . 3.910 2.150 2.071 2.240 . 0 0 "[ . 1 . 2]" 1
295 1 18 PHE HA 1 19 GLY H . . 4.430 3.535 3.508 3.576 . 0 0 "[ . 1 . 2]" 1
296 1 18 PHE HA 1 21 ALA H . . 4.460 3.681 3.608 3.754 . 0 0 "[ . 1 . 2]" 1
297 1 18 PHE HA 1 21 ALA MB . . 3.780 2.781 2.669 2.862 . 0 0 "[ . 1 . 2]" 1
298 1 18 PHE QB 1 19 GLY H . . 4.190 2.283 2.192 2.454 . 0 0 "[ . 1 . 2]" 1
299 1 18 PHE QB 1 21 ALA MB . . 4.200 4.209 4.114 4.262 0.062 16 0 "[ . 1 . 2]" 1
300 1 18 PHE QD 1 19 GLY H . . 4.980 4.097 3.996 4.241 . 0 0 "[ . 1 . 2]" 1
301 1 18 PHE QD 1 21 ALA H . . 5.500 5.561 5.531 5.597 0.097 16 0 "[ . 1 . 2]" 1
302 1 19 GLY H 1 20 LEU H . . 4.220 2.830 2.728 2.926 . 0 0 "[ . 1 . 2]" 1
303 1 19 GLY H 1 20 LEU HB2 . . 5.500 4.799 4.608 4.937 . 0 0 "[ . 1 . 2]" 1
304 1 19 GLY H 1 21 ALA MB . . 5.500 4.715 4.596 4.825 . 0 0 "[ . 1 . 2]" 1
305 1 19 GLY HA2 1 21 ALA H . . 5.500 4.281 4.222 4.329 . 0 0 "[ . 1 . 2]" 1
306 1 19 GLY HA3 1 20 LEU H . . 3.560 2.595 2.542 2.674 . 0 0 "[ . 1 . 2]" 1
307 1 19 GLY HA3 1 20 LEU MD1 . . 4.680 4.406 3.626 4.770 0.090 1 0 "[ . 1 . 2]" 1
308 1 19 GLY HA3 1 21 ALA H . . 5.500 4.484 4.420 4.563 . 0 0 "[ . 1 . 2]" 1
309 1 20 LEU H 1 20 LEU HB2 . . 4.060 2.166 2.124 2.277 . 0 0 "[ . 1 . 2]" 1
310 1 20 LEU H 1 20 LEU HB3 . . 4.180 3.161 2.929 3.530 . 0 0 "[ . 1 . 2]" 1
311 1 20 LEU H 1 20 LEU MD1 . . 4.610 3.179 2.477 3.515 . 0 0 "[ . 1 . 2]" 1
312 1 20 LEU H 1 20 LEU MD2 . . 4.650 4.273 4.169 4.392 . 0 0 "[ . 1 . 2]" 1
313 1 20 LEU H 1 20 LEU HG . . 4.390 4.295 3.957 4.429 0.039 18 0 "[ . 1 . 2]" 1
314 1 20 LEU H 1 21 ALA H . . 3.760 2.773 2.698 2.825 . 0 0 "[ . 1 . 2]" 1
315 1 20 LEU HA 1 20 LEU MD1 . . 3.560 2.237 2.053 2.570 . 0 0 "[ . 1 . 2]" 1
316 1 20 LEU HA 1 20 LEU HG . . 3.470 2.362 2.182 2.491 . 0 0 "[ . 1 . 2]" 1
317 1 20 LEU HA 1 21 ALA H . . 4.670 3.524 3.426 3.576 . 0 0 "[ . 1 . 2]" 1
318 1 20 LEU HA 1 22 ALA H . . 4.610 3.838 3.619 4.013 . 0 0 "[ . 1 . 2]" 1
319 1 20 LEU HB2 1 20 LEU MD1 . . 3.520 2.244 2.177 2.374 . 0 0 "[ . 1 . 2]" 1
320 1 20 LEU HB2 1 21 ALA H . . 4.590 3.566 3.192 3.779 . 0 0 "[ . 1 . 2]" 1
321 1 20 LEU HB3 1 20 LEU MD2 . . 3.170 2.212 2.180 2.262 . 0 0 "[ . 1 . 2]" 1
322 1 20 LEU HB3 1 21 ALA H . . 5.110 3.117 2.925 3.444 . 0 0 "[ . 1 . 2]" 1
323 1 20 LEU HB3 1 22 ALA H . . 5.080 5.000 4.901 5.149 0.069 16 0 "[ . 1 . 2]" 1
324 1 20 LEU HB3 1 24 ALA H . . 5.080 4.503 3.893 4.827 . 0 0 "[ . 1 . 2]" 1
325 1 20 LEU MD1 1 21 ALA H . . 5.190 4.745 4.470 4.896 . 0 0 "[ . 1 . 2]" 1
326 1 20 LEU MD1 1 23 TRP HB2 . . 4.890 4.086 3.648 4.828 . 0 0 "[ . 1 . 2]" 1
327 1 20 LEU MD1 1 23 TRP HB3 . . 5.500 4.312 3.771 5.166 . 0 0 "[ . 1 . 2]" 1
328 1 20 LEU MD2 1 21 ALA H . . 4.910 4.782 4.629 4.964 0.054 13 0 "[ . 1 . 2]" 1
329 1 20 LEU MD2 1 23 TRP HB2 . . 5.500 5.524 5.413 5.571 0.071 2 0 "[ . 1 . 2]" 1
330 1 20 LEU MD2 1 23 TRP HB3 . . 5.120 5.087 4.868 5.156 0.036 5 0 "[ . 1 . 2]" 1
331 1 20 LEU MD2 1 24 ALA MB . . 5.250 3.418 3.037 3.891 . 0 0 "[ . 1 . 2]" 1
332 1 20 LEU HG 1 21 ALA H . . 4.950 4.815 4.627 5.047 0.097 16 0 "[ . 1 . 2]" 1
333 1 20 LEU HG 1 24 ALA H . . 4.320 3.960 3.408 4.398 0.078 20 0 "[ . 1 . 2]" 1
334 1 21 ALA H 1 24 ALA MB . . 4.670 4.586 4.190 4.715 0.045 16 0 "[ . 1 . 2]" 1
335 1 21 ALA H 1 25 LEU HB2 . . 5.500 5.544 5.442 5.604 0.104 9 0 "[ . 1 . 2]" 1
336 1 21 ALA HA 1 23 TRP H . . 5.500 4.045 3.888 4.210 . 0 0 "[ . 1 . 2]" 1
337 1 21 ALA HA 1 24 ALA H . . 4.400 3.387 3.141 3.802 . 0 0 "[ . 1 . 2]" 1
338 1 21 ALA HA 1 24 ALA MB . . 3.770 2.726 2.255 3.344 . 0 0 "[ . 1 . 2]" 1
339 1 21 ALA MB 1 25 LEU H . . 4.410 3.759 3.435 4.171 . 0 0 "[ . 1 . 2]" 1
340 1 21 ALA MB 1 25 LEU HB2 . . 3.040 2.824 2.551 3.082 0.042 16 0 "[ . 1 . 2]" 1
341 1 21 ALA MB 1 25 LEU MD1 . . 5.500 2.795 1.989 4.556 . 0 0 "[ . 1 . 2]" 1
342 1 21 ALA MB 1 25 LEU QD . . 4.500 2.259 1.985 2.618 . 0 0 "[ . 1 . 2]" 1
343 1 21 ALA MB 1 25 LEU MD2 . . 5.500 3.466 2.461 4.631 . 0 0 "[ . 1 . 2]" 1
344 1 21 ALA MB 1 26 LEU H . . 4.950 4.573 4.099 4.899 . 0 0 "[ . 1 . 2]" 1
345 1 22 ALA H 1 22 ALA MB . . 3.470 2.264 2.230 2.283 . 0 0 "[ . 1 . 2]" 1
346 1 22 ALA H 1 23 TRP H . . 3.920 2.485 2.381 2.562 . 0 0 "[ . 1 . 2]" 1
347 1 22 ALA H 1 23 TRP HB2 . . 4.840 4.479 4.216 4.648 . 0 0 "[ . 1 . 2]" 1
348 1 22 ALA H 1 23 TRP HB3 . . 5.500 5.504 5.336 5.550 0.050 17 0 "[ . 1 . 2]" 1
349 1 22 ALA H 1 24 ALA MB . . 5.500 4.973 4.689 5.158 . 0 0 "[ . 1 . 2]" 1
350 1 22 ALA H 1 25 LEU H . . 5.000 4.619 4.494 4.737 . 0 0 "[ . 1 . 2]" 1
351 1 22 ALA H 1 26 LEU H . . 5.410 4.840 4.697 5.027 . 0 0 "[ . 1 . 2]" 1
352 1 22 ALA HA 1 23 TRP H . . 3.500 3.459 3.419 3.487 . 0 0 "[ . 1 . 2]" 1
353 1 22 ALA HA 1 26 LEU H . . 4.230 3.144 3.016 3.267 . 0 0 "[ . 1 . 2]" 1
354 1 22 ALA HA 1 27 ALA H . . 4.570 4.604 4.580 4.641 0.071 14 0 "[ . 1 . 2]" 1
355 1 22 ALA MB 1 23 TRP H . . 4.640 2.742 2.648 2.824 . 0 0 "[ . 1 . 2]" 1
356 1 22 ALA MB 1 23 TRP HA . . 3.950 3.868 3.834 3.905 . 0 0 "[ . 1 . 2]" 1
357 1 22 ALA MB 1 23 TRP HB2 . . 4.090 3.766 3.634 3.859 . 0 0 "[ . 1 . 2]" 1
358 1 22 ALA MB 1 23 TRP HB3 . . 5.050 5.033 4.940 5.072 0.022 12 0 "[ . 1 . 2]" 1
359 1 22 ALA MB 1 23 TRP HE3 . . 5.070 2.969 2.516 3.521 . 0 0 "[ . 1 . 2]" 1
360 1 22 ALA MB 1 23 TRP HZ3 . . 4.840 4.020 3.317 4.826 . 0 0 "[ . 1 . 2]" 1
361 1 22 ALA MB 1 26 LEU MD2 . . 2.780 2.436 2.289 2.627 . 0 0 "[ . 1 . 2]" 1
362 1 22 ALA MB 1 27 ALA H . . 5.240 5.255 5.189 5.302 0.062 13 0 "[ . 1 . 2]" 1
363 1 23 TRP H 1 24 ALA H . . 4.670 2.345 2.218 2.493 . 0 0 "[ . 1 . 2]" 1
364 1 23 TRP H 1 24 ALA MB . . 5.500 4.086 3.958 4.217 . 0 0 "[ . 1 . 2]" 1
365 1 23 TRP H 1 25 LEU H . . 4.370 4.050 3.959 4.173 . 0 0 "[ . 1 . 2]" 1
366 1 23 TRP H 1 26 LEU HB3 . . 5.500 4.484 4.412 4.615 . 0 0 "[ . 1 . 2]" 1
367 1 23 TRP H 1 27 ALA H . . 5.500 5.054 4.950 5.160 . 0 0 "[ . 1 . 2]" 1
368 1 23 TRP HA 1 23 TRP HD1 . . 4.410 4.226 4.080 4.384 . 0 0 "[ . 1 . 2]" 1
369 1 23 TRP HA 1 23 TRP HE3 . . 4.000 2.256 2.038 2.580 . 0 0 "[ . 1 . 2]" 1
370 1 23 TRP HA 1 23 TRP HZ3 . . 4.740 4.303 4.132 4.556 . 0 0 "[ . 1 . 2]" 1
371 1 23 TRP HA 1 24 ALA H . . 3.670 3.501 3.456 3.531 . 0 0 "[ . 1 . 2]" 1
372 1 23 TRP HA 1 27 ALA H . . 4.370 3.645 3.447 3.763 . 0 0 "[ . 1 . 2]" 1
373 1 23 TRP HA 1 27 ALA MB . . 3.650 2.392 2.196 2.545 . 0 0 "[ . 1 . 2]" 1
374 1 23 TRP HB2 1 24 ALA H . . 3.880 3.380 3.143 3.514 . 0 0 "[ . 1 . 2]" 1
375 1 23 TRP HB2 1 24 ALA MB . . 4.830 4.756 4.539 4.872 0.042 4 0 "[ . 1 . 2]" 1
376 1 23 TRP HB2 1 27 ALA MB . . 5.150 4.644 4.441 4.761 . 0 0 "[ . 1 . 2]" 1
377 1 23 TRP HB3 1 24 ALA H . . 3.910 2.832 2.657 3.036 . 0 0 "[ . 1 . 2]" 1
378 1 23 TRP HB3 1 24 ALA MB . . 4.270 3.835 3.712 4.000 . 0 0 "[ . 1 . 2]" 1
379 1 23 TRP HB3 1 27 ALA MB . . 4.290 4.279 4.050 4.338 0.048 14 0 "[ . 1 . 2]" 1
380 1 23 TRP HD1 1 24 ALA H . . 5.500 5.286 5.014 5.485 . 0 0 "[ . 1 . 2]" 1
381 1 23 TRP HD1 1 24 ALA HA . . 5.500 5.431 5.158 5.564 0.064 16 0 "[ . 1 . 2]" 1
382 1 23 TRP HD1 1 27 ALA MB . . 4.760 4.685 4.197 4.791 0.031 6 0 "[ . 1 . 2]" 1
383 1 23 TRP HE1 1 27 ALA MB . . 5.500 4.844 4.363 5.102 . 0 0 "[ . 1 . 2]" 1
384 1 23 TRP HE3 1 26 LEU MD2 . . 4.380 4.226 4.083 4.336 . 0 0 "[ . 1 . 2]" 1
385 1 23 TRP HE3 1 27 ALA H . . 5.500 5.299 5.011 5.525 0.025 15 0 "[ . 1 . 2]" 1
386 1 23 TRP HE3 1 27 ALA MB . . 4.400 3.408 2.801 3.835 . 0 0 "[ . 1 . 2]" 1
387 1 23 TRP HH2 1 27 ALA MB . . 4.930 4.671 4.074 5.001 0.071 1 0 "[ . 1 . 2]" 1
388 1 23 TRP HZ3 1 26 LEU MD2 . . 4.280 4.336 4.305 4.369 0.089 6 0 "[ . 1 . 2]" 1
389 1 23 TRP HZ3 1 27 ALA MB . . 5.220 3.981 3.256 4.463 . 0 0 "[ . 1 . 2]" 1
390 1 24 ALA H 1 24 ALA MB . . 3.300 2.242 2.216 2.273 . 0 0 "[ . 1 . 2]" 1
391 1 24 ALA HA 1 25 LEU H . . 3.780 3.547 3.519 3.565 . 0 0 "[ . 1 . 2]" 1
392 1 24 ALA MB 1 25 LEU H . . 5.500 2.273 2.199 2.401 . 0 0 "[ . 1 . 2]" 1
393 1 24 ALA MB 1 25 LEU QD . . 4.460 2.908 2.010 4.103 . 0 0 "[ . 1 . 2]" 1
394 1 25 LEU H 1 25 LEU HB2 . . 3.710 2.372 2.278 2.479 . 0 0 "[ . 1 . 2]" 1
395 1 25 LEU H 1 25 LEU HB3 . . 4.070 3.426 2.465 3.616 . 0 0 "[ . 1 . 2]" 1
396 1 25 LEU H 1 25 LEU QD . . 4.800 2.967 2.242 3.734 . 0 0 "[ . 1 . 2]" 1
397 1 25 LEU HA 1 25 LEU HB3 . . 2.990 2.591 2.437 2.990 . 0 0 "[ . 1 . 2]" 1
398 1 25 LEU HA 1 25 LEU QD . . 3.120 2.204 1.945 2.786 . 0 0 "[ . 1 . 2]" 1
399 1 25 LEU HA 1 25 LEU HG . . 3.770 3.007 2.492 3.713 . 0 0 "[ . 1 . 2]" 1
400 1 25 LEU HA 1 27 ALA H . . 4.430 4.356 4.221 4.455 0.025 16 0 "[ . 1 . 2]" 1
401 1 25 LEU HB2 1 26 LEU H . . 4.020 3.148 2.778 3.884 . 0 0 "[ . 1 . 2]" 1
402 1 25 LEU HB2 1 27 ALA H . . 5.500 5.148 4.913 5.574 0.074 13 0 "[ . 1 . 2]" 1
403 1 25 LEU HB3 1 26 LEU H . . 4.400 3.625 2.511 3.978 . 0 0 "[ . 1 . 2]" 1
404 1 25 LEU HB3 1 27 ALA H . . 5.500 5.380 4.678 5.577 0.077 4 0 "[ . 1 . 2]" 1
405 1 25 LEU QD 1 26 LEU H . . 4.550 4.141 3.948 4.348 . 0 0 "[ . 1 . 2]" 1
406 1 25 LEU MD1 1 26 LEU H . . 5.500 4.646 4.175 5.010 . 0 0 "[ . 1 . 2]" 1
407 1 25 LEU MD2 1 26 LEU H . . 5.500 4.726 4.260 5.140 . 0 0 "[ . 1 . 2]" 1
408 1 26 LEU H 1 26 LEU HB3 . . 3.800 2.382 2.329 2.421 . 0 0 "[ . 1 . 2]" 1
409 1 26 LEU H 1 26 LEU MD1 . . 5.500 4.311 4.218 4.423 . 0 0 "[ . 1 . 2]" 1
410 1 26 LEU H 1 26 LEU MD2 . . 5.470 4.234 4.160 4.290 . 0 0 "[ . 1 . 2]" 1
411 1 26 LEU H 1 26 LEU HG . . 4.280 4.326 4.299 4.344 0.064 12 0 "[ . 1 . 2]" 1
412 1 26 LEU HA 1 26 LEU MD1 . . 3.260 2.279 2.212 2.382 . 0 0 "[ . 1 . 2]" 1
413 1 26 LEU HA 1 27 ALA H . . 3.230 3.330 3.312 3.348 0.118 15 0 "[ . 1 . 2]" 1
414 1 26 LEU HB3 1 26 LEU MD2 . . 3.590 2.254 2.227 2.280 . 0 0 "[ . 1 . 2]" 1
415 1 26 LEU HB3 1 27 ALA H . . 4.530 3.095 2.964 3.205 . 0 0 "[ . 1 . 2]" 1
416 1 26 LEU HB3 1 27 ALA MB . . 3.940 3.797 3.597 3.962 0.022 14 0 "[ . 1 . 2]" 1
417 1 26 LEU MD1 1 27 ALA H . . 5.270 4.664 4.588 4.721 . 0 0 "[ . 1 . 2]" 1
418 1 26 LEU MD1 1 27 ALA HA . . 5.000 4.741 4.615 4.884 . 0 0 "[ . 1 . 2]" 1
419 1 26 LEU MD2 1 27 ALA H . . 4.900 4.604 4.365 4.783 . 0 0 "[ . 1 . 2]" 1
420 1 26 LEU HG 1 27 ALA H . . 4.220 4.052 3.838 4.181 . 0 0 "[ . 1 . 2]" 1
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