NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443308 |
2keh   |
16149 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2keh
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 350
_Distance_constraint_stats_list.Viol_count 164
_Distance_constraint_stats_list.Viol_total 104.207
_Distance_constraint_stats_list.Viol_max 0.311
_Distance_constraint_stats_list.Viol_rms 0.0085
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0318
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ARG 0.378 0.113 17 0 "[ . 1 . 2]"
1 3 SER 1.119 0.153 13 0 "[ . 1 . 2]"
1 4 ARG 1.214 0.185 16 0 "[ . 1 . 2]"
1 5 LYS 0.213 0.106 6 0 "[ . 1 . 2]"
1 6 ASN 0.091 0.014 2 0 "[ . 1 . 2]"
1 7 GLY 0.091 0.014 2 0 "[ . 1 . 2]"
1 8 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 9 0 "[ . 1 . 2]"
1 10 TYR 0.002 0.002 12 0 "[ . 1 . 2]"
1 11 ALA 0.019 0.004 15 0 "[ . 1 . 2]"
1 12 ILE 0.051 0.004 11 0 "[ . 1 . 2]"
1 13 GLY 0.024 0.004 13 0 "[ . 1 . 2]"
1 14 TYR 0.937 0.045 12 0 "[ . 1 . 2]"
1 15 ALA 0.920 0.045 12 0 "[ . 1 . 2]"
1 16 PHE 0.000 0.000 12 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.638 0.033 20 0 "[ . 1 . 2]"
1 19 VAL 0.638 0.033 20 0 "[ . 1 . 2]"
1 20 GLU 0.001 0.000 7 0 "[ . 1 . 2]"
1 21 ARG 0.001 0.000 7 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 0.152 0.088 11 0 "[ . 1 . 2]"
1 28 ARG 0.170 0.088 11 0 "[ . 1 . 2]"
1 29 ASP 0.672 0.170 18 0 "[ . 1 . 2]"
1 30 TYR 1.162 0.311 20 0 "[ . 1 . 2]"
1 31 ASN 0.474 0.311 20 0 "[ . 1 . 2]"
1 32 LYS 0.163 0.163 12 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 2 ARG H . . 3.520 2.457 2.140 3.496 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG QB 1 2 ARG H . . 4.420 3.437 2.050 4.015 . 0 0 "[ . 1 . 2]" 1
3 1 1 ARG QG 1 2 ARG H . . 4.760 4.005 2.900 4.540 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 2 ARG QG . . 4.960 2.994 2.004 4.223 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 3 SER H . . 4.960 4.283 3.558 4.631 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 3 SER H . . 3.250 2.240 2.143 2.554 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 3 SER QB . . 4.370 4.182 3.763 4.483 0.113 17 0 "[ . 1 . 2]" 1
8 1 2 ARG HA 1 4 ARG H . . 5.500 4.131 3.147 5.569 0.069 17 0 "[ . 1 . 2]" 1
9 1 2 ARG HA 1 5 LYS H . . 5.500 4.980 3.852 5.504 0.004 1 0 "[ . 1 . 2]" 1
10 1 2 ARG QB 1 2 ARG QD . . 3.190 2.200 1.947 2.606 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG QB 1 2 ARG HE . . 3.400 2.702 1.957 3.390 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG QB 1 3 SER H . . 4.110 3.326 2.100 4.003 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG QB 1 3 SER QB . . 5.180 4.394 3.065 4.905 . 0 0 "[ . 1 . 2]" 1
14 1 2 ARG HB2 1 3 SER H . . 4.960 3.994 2.115 4.634 . 0 0 "[ . 1 . 2]" 1
15 1 2 ARG HB3 1 3 SER H . . 4.960 3.800 2.485 4.395 . 0 0 "[ . 1 . 2]" 1
16 1 2 ARG HE 1 2 ARG QG . . 3.650 2.742 2.073 3.318 . 0 0 "[ . 1 . 2]" 1
17 1 2 ARG QG 1 3 SER H . . 4.620 3.828 2.382 4.572 . 0 0 "[ . 1 . 2]" 1
18 1 3 SER H 1 3 SER QB . . 3.630 2.953 2.843 3.331 . 0 0 "[ . 1 . 2]" 1
19 1 3 SER H 1 4 ARG H . . 4.040 2.322 1.877 3.715 . 0 0 "[ . 1 . 2]" 1
20 1 3 SER H 1 5 LYS H . . 4.000 3.471 2.521 3.977 . 0 0 "[ . 1 . 2]" 1
21 1 3 SER H 1 5 LYS QB . . 5.340 4.010 3.137 5.186 . 0 0 "[ . 1 . 2]" 1
22 1 3 SER H 1 6 ASN QB . . 5.060 4.171 3.001 5.060 0.000 18 0 "[ . 1 . 2]" 1
23 1 3 SER HA 1 4 ARG H . . 3.500 3.202 2.162 3.556 0.056 20 0 "[ . 1 . 2]" 1
24 1 3 SER HA 1 5 LYS H . . 4.690 4.077 3.618 4.690 . 0 0 "[ . 1 . 2]" 1
25 1 3 SER QB 1 4 ARG QB . . 5.180 3.834 2.993 4.482 . 0 0 "[ . 1 . 2]" 1
26 1 3 SER HB2 1 4 ARG H . . 4.220 3.812 2.487 4.259 0.039 6 0 "[ . 1 . 2]" 1
27 1 3 SER HB3 1 4 ARG H . . 4.220 3.355 1.991 4.373 0.153 13 0 "[ . 1 . 2]" 1
28 1 4 ARG H 1 4 ARG QB . . 2.970 2.598 2.174 2.960 . 0 0 "[ . 1 . 2]" 1
29 1 4 ARG H 1 4 ARG QG . . 4.300 3.595 2.170 4.298 . 0 0 "[ . 1 . 2]" 1
30 1 4 ARG H 1 5 LYS H . . 3.460 2.846 1.939 3.458 . 0 0 "[ . 1 . 2]" 1
31 1 4 ARG HA 1 4 ARG QD . . 3.420 2.978 2.271 3.605 0.185 16 0 "[ . 1 . 2]" 1
32 1 4 ARG HA 1 5 LYS H . . 3.240 2.769 2.616 3.215 . 0 0 "[ . 1 . 2]" 1
33 1 4 ARG HA 1 7 GLY H . . 4.730 4.435 4.030 4.729 . 0 0 "[ . 1 . 2]" 1
34 1 4 ARG QB 1 5 LYS H . . 4.500 3.858 3.462 4.009 . 0 0 "[ . 1 . 2]" 1
35 1 4 ARG QG 1 5 LYS H . . 5.500 4.494 4.069 4.856 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 5 LYS HB2 . . 3.720 3.236 2.907 3.826 0.106 6 0 "[ . 1 . 2]" 1
37 1 5 LYS H 1 5 LYS QB . . 3.170 2.894 2.759 3.262 0.092 6 0 "[ . 1 . 2]" 1
38 1 5 LYS H 1 5 LYS HB3 . . 3.720 3.324 2.954 3.673 . 0 0 "[ . 1 . 2]" 1
39 1 5 LYS H 1 5 LYS QD . . 5.500 4.896 4.269 5.375 . 0 0 "[ . 1 . 2]" 1
40 1 5 LYS H 1 5 LYS HG2 . . 5.500 4.626 2.578 5.216 . 0 0 "[ . 1 . 2]" 1
41 1 5 LYS H 1 5 LYS QG . . 4.660 4.132 2.380 4.425 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS H 1 5 LYS HG3 . . 5.500 4.704 2.797 5.121 . 0 0 "[ . 1 . 2]" 1
43 1 5 LYS H 1 6 ASN HA . . 4.610 4.511 4.465 4.571 . 0 0 "[ . 1 . 2]" 1
44 1 5 LYS H 1 6 ASN QB . . 3.590 3.535 3.465 3.590 . 0 0 "[ . 1 . 2]" 1
45 1 5 LYS H 1 7 GLY H . . 2.930 2.792 2.633 2.920 . 0 0 "[ . 1 . 2]" 1
46 1 5 LYS HA 1 5 LYS QD . . 4.530 3.489 2.146 4.488 . 0 0 "[ . 1 . 2]" 1
47 1 5 LYS HA 1 7 GLY H . . 4.730 4.232 3.909 4.729 . 0 0 "[ . 1 . 2]" 1
48 1 5 LYS QB 1 5 LYS QE . . 4.200 3.227 1.959 3.690 . 0 0 "[ . 1 . 2]" 1
49 1 5 LYS QB 1 6 ASN H . . 3.940 3.053 2.532 3.850 . 0 0 "[ . 1 . 2]" 1
50 1 5 LYS HB2 1 6 ASN H . . 4.530 3.886 3.060 4.496 . 0 0 "[ . 1 . 2]" 1
51 1 5 LYS HB3 1 6 ASN H . . 4.530 3.263 2.575 4.196 . 0 0 "[ . 1 . 2]" 1
52 1 6 ASN H 1 6 ASN QB . . 3.520 2.431 2.044 2.979 . 0 0 "[ . 1 . 2]" 1
53 1 6 ASN H 1 7 GLY H . . 3.680 2.399 1.898 2.747 . 0 0 "[ . 1 . 2]" 1
54 1 6 ASN HA 1 7 GLY H . . 3.500 3.494 3.467 3.514 0.014 2 0 "[ . 1 . 2]" 1
55 1 6 ASN QB 1 7 GLY H . . 3.900 2.878 2.790 2.983 . 0 0 "[ . 1 . 2]" 1
56 1 6 ASN QB 1 8 ILE H . . 5.500 4.992 4.218 5.489 . 0 0 "[ . 1 . 2]" 1
57 1 7 GLY H 1 8 ILE H . . 4.080 3.506 2.541 4.060 . 0 0 "[ . 1 . 2]" 1
58 1 7 GLY H 1 10 TYR HB2 . . 5.170 4.846 4.341 5.151 . 0 0 "[ . 1 . 2]" 1
59 1 7 GLY H 1 10 TYR QD . . 5.220 4.943 4.247 5.198 . 0 0 "[ . 1 . 2]" 1
60 1 7 GLY QA 1 8 ILE H . . 4.500 2.339 2.116 2.785 . 0 0 "[ . 1 . 2]" 1
61 1 7 GLY QA 1 10 TYR H . . 4.220 2.973 2.687 3.336 . 0 0 "[ . 1 . 2]" 1
62 1 7 GLY QA 1 10 TYR HB2 . . 4.040 2.265 2.005 2.607 . 0 0 "[ . 1 . 2]" 1
63 1 7 GLY QA 1 10 TYR HB3 . . 4.350 3.680 3.375 4.033 . 0 0 "[ . 1 . 2]" 1
64 1 7 GLY QA 1 10 TYR QD . . 3.800 2.390 2.115 2.835 . 0 0 "[ . 1 . 2]" 1
65 1 7 GLY HA2 1 10 TYR HB3 . . 5.040 4.435 3.672 5.037 . 0 0 "[ . 1 . 2]" 1
66 1 7 GLY HA2 1 10 TYR QD . . 4.560 2.479 2.186 2.955 . 0 0 "[ . 1 . 2]" 1
67 1 7 GLY HA3 1 10 TYR HB3 . . 5.040 4.037 3.429 4.852 . 0 0 "[ . 1 . 2]" 1
68 1 7 GLY HA3 1 10 TYR QD . . 4.560 3.389 2.435 4.051 . 0 0 "[ . 1 . 2]" 1
69 1 8 ILE H 1 8 ILE HB . . 3.210 2.610 2.532 2.688 . 0 0 "[ . 1 . 2]" 1
70 1 8 ILE H 1 8 ILE MD . . 3.290 2.471 1.949 3.279 . 0 0 "[ . 1 . 2]" 1
71 1 8 ILE H 1 8 ILE HG12 . . 4.060 3.360 1.978 3.865 . 0 0 "[ . 1 . 2]" 1
72 1 8 ILE H 1 8 ILE QG . . 3.410 2.267 1.967 2.694 . 0 0 "[ . 1 . 2]" 1
73 1 8 ILE H 1 8 ILE HG13 . . 4.060 2.595 2.016 3.558 . 0 0 "[ . 1 . 2]" 1
74 1 8 ILE H 1 8 ILE MG . . 3.970 3.764 3.758 3.771 . 0 0 "[ . 1 . 2]" 1
75 1 8 ILE H 1 9 GLY H . . 4.500 2.811 2.538 3.097 . 0 0 "[ . 1 . 2]" 1
76 1 8 ILE H 1 10 TYR H . . 4.870 3.753 3.516 3.889 . 0 0 "[ . 1 . 2]" 1
77 1 8 ILE H 1 10 TYR HB2 . . 4.830 4.586 4.226 4.805 . 0 0 "[ . 1 . 2]" 1
78 1 8 ILE H 1 10 TYR QD . . 5.410 3.158 2.733 3.587 . 0 0 "[ . 1 . 2]" 1
79 1 8 ILE HA 1 8 ILE QG . . 3.670 2.493 2.307 2.960 . 0 0 "[ . 1 . 2]" 1
80 1 8 ILE HA 1 8 ILE MG . . 3.430 2.312 2.243 2.375 . 0 0 "[ . 1 . 2]" 1
81 1 8 ILE HA 1 12 ILE MD . . 4.970 3.671 2.794 4.238 . 0 0 "[ . 1 . 2]" 1
82 1 8 ILE HB 1 9 GLY H . . 3.450 2.459 1.949 2.951 . 0 0 "[ . 1 . 2]" 1
83 1 8 ILE HB 1 10 TYR QD . . 4.780 4.248 3.798 4.755 . 0 0 "[ . 1 . 2]" 1
84 1 8 ILE QG 1 9 GLY H . . 5.010 4.092 3.711 4.360 . 0 0 "[ . 1 . 2]" 1
85 1 8 ILE MG 1 9 GLY H . . 4.130 3.368 2.739 3.719 . 0 0 "[ . 1 . 2]" 1
86 1 8 ILE MG 1 9 GLY QA . . 3.580 3.383 3.016 3.574 . 0 0 "[ . 1 . 2]" 1
87 1 8 ILE MG 1 10 TYR H . . 5.220 4.961 4.501 5.186 . 0 0 "[ . 1 . 2]" 1
88 1 9 GLY H 1 9 GLY QA . . 2.690 2.390 2.198 2.474 . 0 0 "[ . 1 . 2]" 1
89 1 9 GLY H 1 10 TYR H . . 3.790 2.214 1.908 2.664 . 0 0 "[ . 1 . 2]" 1
90 1 9 GLY H 1 10 TYR QD . . 4.400 2.542 2.145 3.573 . 0 0 "[ . 1 . 2]" 1
91 1 9 GLY H 1 11 ALA H . . 5.000 4.761 4.586 4.923 . 0 0 "[ . 1 . 2]" 1
92 1 9 GLY H 1 12 ILE MD . . 4.540 3.985 3.790 4.267 . 0 0 "[ . 1 . 2]" 1
93 1 9 GLY QA 1 10 TYR H . . 3.530 2.857 2.828 2.867 . 0 0 "[ . 1 . 2]" 1
94 1 9 GLY QA 1 10 TYR QE . . 5.500 5.365 5.247 5.486 . 0 0 "[ . 1 . 2]" 1
95 1 9 GLY QA 1 12 ILE H . . 5.000 3.550 3.431 3.753 . 0 0 "[ . 1 . 2]" 1
96 1 9 GLY QA 1 12 ILE HB . . 4.540 2.616 2.485 2.761 . 0 0 "[ . 1 . 2]" 1
97 1 9 GLY QA 1 12 ILE MD . . 4.490 2.264 1.923 2.769 . 0 0 "[ . 1 . 2]" 1
98 1 9 GLY QA 1 12 ILE HG12 . . 5.070 4.613 4.299 5.070 . 9 0 "[ . 1 . 2]" 1
99 1 9 GLY QA 1 12 ILE HG13 . . 5.490 4.423 4.263 4.590 . 0 0 "[ . 1 . 2]" 1
100 1 10 TYR H 1 10 TYR HB2 . . 3.470 2.291 2.234 2.363 . 0 0 "[ . 1 . 2]" 1
101 1 10 TYR H 1 10 TYR HB3 . . 3.580 3.553 3.526 3.579 . 0 0 "[ . 1 . 2]" 1
102 1 10 TYR H 1 10 TYR QD . . 4.060 2.155 2.039 2.311 . 0 0 "[ . 1 . 2]" 1
103 1 10 TYR H 1 11 ALA H . . 3.590 2.728 2.669 2.777 . 0 0 "[ . 1 . 2]" 1
104 1 10 TYR H 1 11 ALA HA . . 5.380 5.294 5.254 5.356 . 0 0 "[ . 1 . 2]" 1
105 1 10 TYR H 1 11 ALA MB . . 4.540 4.362 4.250 4.458 . 0 0 "[ . 1 . 2]" 1
106 1 10 TYR H 1 12 ILE H . . 5.180 4.036 3.849 4.382 . 0 0 "[ . 1 . 2]" 1
107 1 10 TYR H 1 12 ILE HB . . 5.220 4.964 4.782 5.214 . 0 0 "[ . 1 . 2]" 1
108 1 10 TYR H 1 12 ILE MD . . 5.100 3.758 3.304 4.728 . 0 0 "[ . 1 . 2]" 1
109 1 10 TYR H 1 13 GLY H . . 5.500 4.380 4.256 4.523 . 0 0 "[ . 1 . 2]" 1
110 1 10 TYR H 1 13 GLY QA . . 5.500 5.459 5.315 5.502 0.002 12 0 "[ . 1 . 2]" 1
111 1 10 TYR HA 1 10 TYR QD . . 3.490 3.053 2.926 3.124 . 0 0 "[ . 1 . 2]" 1
112 1 10 TYR HA 1 10 TYR QE . . 4.700 4.588 4.513 4.652 . 0 0 "[ . 1 . 2]" 1
113 1 10 TYR HA 1 11 ALA MB . . 5.280 5.030 5.017 5.045 . 0 0 "[ . 1 . 2]" 1
114 1 10 TYR HA 1 13 GLY H . . 5.000 4.098 3.897 4.264 . 0 0 "[ . 1 . 2]" 1
115 1 10 TYR HA 1 14 TYR H . . 4.770 4.266 4.059 4.407 . 0 0 "[ . 1 . 2]" 1
116 1 10 TYR HB2 1 11 ALA H . . 3.800 2.367 2.312 2.488 . 0 0 "[ . 1 . 2]" 1
117 1 10 TYR HB3 1 11 ALA H . . 4.300 3.061 2.917 3.295 . 0 0 "[ . 1 . 2]" 1
118 1 10 TYR HB3 1 11 ALA MB . . 4.360 4.183 4.044 4.348 . 0 0 "[ . 1 . 2]" 1
119 1 11 ALA H 1 11 ALA MB . . 2.770 2.143 2.026 2.246 . 0 0 "[ . 1 . 2]" 1
120 1 11 ALA H 1 12 ILE H . . 3.870 2.700 2.615 2.799 . 0 0 "[ . 1 . 2]" 1
121 1 11 ALA H 1 12 ILE HG13 . . 5.040 4.611 4.475 4.740 . 0 0 "[ . 1 . 2]" 1
122 1 11 ALA H 1 13 GLY H . . 5.000 4.226 4.104 4.303 . 0 0 "[ . 1 . 2]" 1
123 1 11 ALA H 1 14 TYR H . . 4.630 4.625 4.597 4.634 0.004 15 0 "[ . 1 . 2]" 1
124 1 11 ALA HA 1 13 GLY H . . 4.690 4.668 4.601 4.691 0.001 20 0 "[ . 1 . 2]" 1
125 1 11 ALA HA 1 14 TYR H . . 3.940 3.499 3.452 3.544 . 0 0 "[ . 1 . 2]" 1
126 1 11 ALA HA 1 14 TYR HB2 . . 3.800 2.791 2.683 3.157 . 0 0 "[ . 1 . 2]" 1
127 1 11 ALA HA 1 14 TYR HB3 . . 3.520 3.113 2.806 3.278 . 0 0 "[ . 1 . 2]" 1
128 1 11 ALA HA 1 14 TYR QD . . 4.420 4.340 4.255 4.422 0.002 12 0 "[ . 1 . 2]" 1
129 1 11 ALA MB 1 12 ILE H . . 3.450 2.404 2.168 2.564 . 0 0 "[ . 1 . 2]" 1
130 1 11 ALA MB 1 12 ILE HA . . 3.810 3.706 3.625 3.800 . 0 0 "[ . 1 . 2]" 1
131 1 11 ALA MB 1 14 TYR HB2 . . 4.690 4.368 4.278 4.690 . 0 0 "[ . 1 . 2]" 1
132 1 12 ILE H 1 12 ILE HB . . 2.970 2.643 2.588 2.695 . 0 0 "[ . 1 . 2]" 1
133 1 12 ILE H 1 12 ILE MD . . 3.550 2.346 2.032 2.939 . 0 0 "[ . 1 . 2]" 1
134 1 12 ILE H 1 12 ILE HG12 . . 3.980 3.651 3.613 3.736 . 0 0 "[ . 1 . 2]" 1
135 1 12 ILE H 1 12 ILE HG13 . . 3.560 2.221 2.092 2.342 . 0 0 "[ . 1 . 2]" 1
136 1 12 ILE H 1 13 GLY H . . 2.890 2.824 2.767 2.887 . 0 0 "[ . 1 . 2]" 1
137 1 12 ILE HA 1 12 ILE HG12 . . 3.350 3.215 2.929 3.354 0.004 11 0 "[ . 1 . 2]" 1
138 1 12 ILE HA 1 12 ILE HG13 . . 3.630 2.503 2.412 2.587 . 0 0 "[ . 1 . 2]" 1
139 1 12 ILE HA 1 12 ILE MG . . 2.810 2.311 2.287 2.361 . 0 0 "[ . 1 . 2]" 1
140 1 12 ILE HA 1 16 PHE H . . 5.000 4.440 4.092 4.553 . 0 0 "[ . 1 . 2]" 1
141 1 12 ILE HB 1 12 ILE MD . . 3.550 2.142 2.023 2.216 . 0 0 "[ . 1 . 2]" 1
142 1 12 ILE HB 1 13 GLY H . . 3.160 2.412 2.373 2.468 . 0 0 "[ . 1 . 2]" 1
143 1 12 ILE HB 1 13 GLY QA . . 3.910 3.776 3.724 3.841 . 0 0 "[ . 1 . 2]" 1
144 1 12 ILE MD 1 13 GLY H . . 5.280 3.676 3.362 4.041 . 0 0 "[ . 1 . 2]" 1
145 1 12 ILE HG12 1 12 ILE MG . . 2.990 2.118 1.978 2.169 . 0 0 "[ . 1 . 2]" 1
146 1 12 ILE MG 1 13 GLY H . . 4.660 3.394 3.243 3.517 . 0 0 "[ . 1 . 2]" 1
147 1 12 ILE MG 1 13 GLY QA . . 3.480 3.381 3.215 3.484 0.004 13 0 "[ . 1 . 2]" 1
148 1 12 ILE MG 1 16 PHE HB2 . . 4.150 3.745 3.678 3.803 . 0 0 "[ . 1 . 2]" 1
149 1 12 ILE MG 1 16 PHE HB3 . . 4.980 4.964 4.876 4.980 0.000 12 0 "[ . 1 . 2]" 1
150 1 12 ILE MG 1 16 PHE QD . . 3.790 2.056 1.975 2.271 . 0 0 "[ . 1 . 2]" 1
151 1 12 ILE MG 1 16 PHE QE . . 4.240 2.573 2.312 2.934 . 0 0 "[ . 1 . 2]" 1
152 1 13 GLY H 1 13 GLY QA . . 2.730 2.201 2.198 2.205 . 0 0 "[ . 1 . 2]" 1
153 1 13 GLY H 1 14 TYR H . . 3.330 2.642 2.602 2.681 . 0 0 "[ . 1 . 2]" 1
154 1 13 GLY H 1 14 TYR HB2 . . 4.840 4.718 4.649 4.773 . 0 0 "[ . 1 . 2]" 1
155 1 13 GLY H 1 15 ALA H . . 5.000 4.635 4.525 4.683 . 0 0 "[ . 1 . 2]" 1
156 1 13 GLY H 1 16 PHE HB2 . . 5.040 4.617 4.531 4.840 . 0 0 "[ . 1 . 2]" 1
157 1 13 GLY H 1 16 PHE QD . . 4.780 4.476 4.257 4.669 . 0 0 "[ . 1 . 2]" 1
158 1 13 GLY QA 1 14 TYR H . . 3.220 2.801 2.772 2.815 . 0 0 "[ . 1 . 2]" 1
159 1 13 GLY QA 1 14 TYR HB2 . . 4.800 4.689 4.634 4.711 . 0 0 "[ . 1 . 2]" 1
160 1 13 GLY QA 1 16 PHE H . . 4.500 3.307 3.206 3.635 . 0 0 "[ . 1 . 2]" 1
161 1 13 GLY QA 1 16 PHE HB2 . . 3.630 2.179 2.091 2.581 . 0 0 "[ . 1 . 2]" 1
162 1 13 GLY QA 1 16 PHE HB3 . . 4.350 3.337 3.226 3.806 . 0 0 "[ . 1 . 2]" 1
163 1 13 GLY QA 1 16 PHE QD . . 4.020 2.977 2.768 3.131 . 0 0 "[ . 1 . 2]" 1
164 1 13 GLY QA 1 16 PHE QE . . 5.140 5.047 4.883 5.140 . 0 0 "[ . 1 . 2]" 1
165 1 14 TYR H 1 14 TYR HB2 . . 3.370 2.310 2.288 2.421 . 0 0 "[ . 1 . 2]" 1
166 1 14 TYR H 1 14 TYR HB3 . . 3.380 2.772 2.663 2.797 . 0 0 "[ . 1 . 2]" 1
167 1 14 TYR H 1 14 TYR QD . . 4.390 4.105 4.081 4.171 . 0 0 "[ . 1 . 2]" 1
168 1 14 TYR HA 1 14 TYR QD . . 3.530 3.005 2.817 3.029 . 0 0 "[ . 1 . 2]" 1
169 1 14 TYR HA 1 14 TYR QE . . 4.710 4.591 4.556 4.601 . 0 0 "[ . 1 . 2]" 1
170 1 14 TYR HA 1 15 ALA MB . . 5.120 5.040 5.038 5.042 . 0 0 "[ . 1 . 2]" 1
171 1 14 TYR HA 1 18 ALA H . . 5.000 4.839 4.630 4.990 . 0 0 "[ . 1 . 2]" 1
172 1 14 TYR HB2 1 15 ALA H . . 3.890 3.586 3.572 3.631 . 0 0 "[ . 1 . 2]" 1
173 1 14 TYR HB2 1 15 ALA HA . . 5.500 5.542 5.541 5.545 0.045 12 0 "[ . 1 . 2]" 1
174 1 14 TYR HB3 1 15 ALA H . . 3.510 2.329 2.328 2.331 . 0 0 "[ . 1 . 2]" 1
175 1 14 TYR HB3 1 15 ALA HA . . 4.280 4.066 4.065 4.074 . 0 0 "[ . 1 . 2]" 1
176 1 14 TYR QD 1 15 ALA HA . . 3.850 3.262 3.213 3.371 . 0 0 "[ . 1 . 2]" 1
177 1 14 TYR QD 1 15 ALA MB . . 4.020 3.798 3.786 3.845 . 0 0 "[ . 1 . 2]" 1
178 1 14 TYR QD 1 18 ALA MB . . 5.500 4.182 3.947 4.414 . 0 0 "[ . 1 . 2]" 1
179 1 14 TYR QE 1 15 ALA MB . . 5.500 5.504 5.503 5.505 0.005 14 0 "[ . 1 . 2]" 1
180 1 14 TYR QE 1 18 ALA MB . . 4.770 4.509 4.276 4.762 . 0 0 "[ . 1 . 2]" 1
181 1 15 ALA H 1 15 ALA MB . . 3.090 2.185 2.181 2.192 . 0 0 "[ . 1 . 2]" 1
182 1 15 ALA H 1 16 PHE H . . 3.560 2.605 2.562 2.746 . 0 0 "[ . 1 . 2]" 1
183 1 15 ALA HA 1 16 PHE H . . 4.000 3.537 3.499 3.556 . 0 0 "[ . 1 . 2]" 1
184 1 15 ALA HA 1 18 ALA H . . 4.240 3.454 3.330 3.526 . 0 0 "[ . 1 . 2]" 1
185 1 15 ALA HA 1 19 VAL MG2 . . 4.340 4.046 3.871 4.251 . 0 0 "[ . 1 . 2]" 1
186 1 15 ALA MB 1 16 PHE H . . 3.570 2.596 2.489 2.773 . 0 0 "[ . 1 . 2]" 1
187 1 15 ALA MB 1 16 PHE HA . . 4.030 3.809 3.774 3.862 . 0 0 "[ . 1 . 2]" 1
188 1 15 ALA MB 1 16 PHE QD . . 4.530 4.447 4.234 4.527 . 0 0 "[ . 1 . 2]" 1
189 1 15 ALA MB 1 19 VAL MG2 . . 3.410 3.129 2.912 3.295 . 0 0 "[ . 1 . 2]" 1
190 1 16 PHE H 1 16 PHE HB2 . . 3.370 2.109 2.074 2.154 . 0 0 "[ . 1 . 2]" 1
191 1 16 PHE H 1 16 PHE HB3 . . 3.890 3.409 3.329 3.468 . 0 0 "[ . 1 . 2]" 1
192 1 16 PHE H 1 16 PHE QD . . 4.650 3.389 3.202 3.485 . 0 0 "[ . 1 . 2]" 1
193 1 16 PHE H 1 17 GLY H . . 3.510 2.853 2.692 2.946 . 0 0 "[ . 1 . 2]" 1
194 1 16 PHE H 1 18 ALA H . . 5.000 4.112 3.997 4.211 . 0 0 "[ . 1 . 2]" 1
195 1 16 PHE HA 1 16 PHE QD . . 3.940 2.426 2.259 2.745 . 0 0 "[ . 1 . 2]" 1
196 1 16 PHE HA 1 16 PHE QE . . 4.710 4.240 4.193 4.348 . 0 0 "[ . 1 . 2]" 1
197 1 16 PHE HA 1 18 ALA H . . 4.420 4.169 4.104 4.215 . 0 0 "[ . 1 . 2]" 1
198 1 16 PHE HA 1 19 VAL H . . 4.500 3.428 3.372 3.485 . 0 0 "[ . 1 . 2]" 1
199 1 16 PHE HA 1 19 VAL HB . . 3.720 2.867 2.775 2.992 . 0 0 "[ . 1 . 2]" 1
200 1 16 PHE HA 1 19 VAL MG1 . . 4.440 4.172 4.085 4.272 . 0 0 "[ . 1 . 2]" 1
201 1 16 PHE HA 1 19 VAL MG2 . . 4.130 2.555 2.457 2.785 . 0 0 "[ . 1 . 2]" 1
202 1 16 PHE HB2 1 17 GLY H . . 4.240 2.867 2.714 3.063 . 0 0 "[ . 1 . 2]" 1
203 1 16 PHE HB3 1 17 GLY H . . 3.200 2.873 2.647 3.041 . 0 0 "[ . 1 . 2]" 1
204 1 16 PHE HB3 1 17 GLY QA . . 4.810 3.648 3.565 3.709 . 0 0 "[ . 1 . 2]" 1
205 1 16 PHE HB3 1 18 ALA H . . 5.250 5.008 4.838 5.106 . 0 0 "[ . 1 . 2]" 1
206 1 16 PHE HB3 1 19 VAL HB . . 5.060 4.925 4.777 5.032 . 0 0 "[ . 1 . 2]" 1
207 1 16 PHE QD 1 17 GLY H . . 4.810 4.506 4.416 4.579 . 0 0 "[ . 1 . 2]" 1
208 1 16 PHE QD 1 19 VAL HB . . 3.980 3.510 3.220 3.878 . 0 0 "[ . 1 . 2]" 1
209 1 16 PHE QD 1 19 VAL MG2 . . 4.480 3.886 3.644 4.267 . 0 0 "[ . 1 . 2]" 1
210 1 16 PHE QD 1 20 GLU H . . 5.270 5.155 4.900 5.270 . 0 0 "[ . 1 . 2]" 1
211 1 16 PHE QD 1 20 GLU HG2 . . 5.500 4.015 3.574 4.410 . 0 0 "[ . 1 . 2]" 1
212 1 16 PHE QD 1 20 GLU QG . . 4.700 3.780 3.385 4.109 . 0 0 "[ . 1 . 2]" 1
213 1 16 PHE QD 1 20 GLU HG3 . . 5.500 4.615 4.187 4.906 . 0 0 "[ . 1 . 2]" 1
214 1 17 GLY H 1 17 GLY QA . . 2.700 2.193 2.192 2.198 . 0 0 "[ . 1 . 2]" 1
215 1 17 GLY QA 1 18 ALA H . . 3.470 2.779 2.765 2.800 . 0 0 "[ . 1 . 2]" 1
216 1 17 GLY QA 1 18 ALA MB . . 4.670 4.127 4.093 4.153 . 0 0 "[ . 1 . 2]" 1
217 1 17 GLY HA2 1 21 ARG H . . 5.500 4.747 4.572 4.859 . 0 0 "[ . 1 . 2]" 1
218 1 18 ALA H 1 18 ALA MB . . 3.180 2.192 2.067 2.258 . 0 0 "[ . 1 . 2]" 1
219 1 18 ALA H 1 19 VAL H . . 3.190 2.526 2.523 2.527 . 0 0 "[ . 1 . 2]" 1
220 1 18 ALA H 1 19 VAL HA . . 5.400 5.142 5.138 5.143 . 0 0 "[ . 1 . 2]" 1
221 1 18 ALA H 1 19 VAL HB . . 4.640 4.672 4.671 4.673 0.033 20 0 "[ . 1 . 2]" 1
222 1 18 ALA H 1 19 VAL MG2 . . 4.760 4.059 3.953 4.093 . 0 0 "[ . 1 . 2]" 1
223 1 18 ALA H 1 20 GLU H . . 5.000 3.977 3.960 4.000 . 0 0 "[ . 1 . 2]" 1
224 1 18 ALA H 1 21 ARG HB2 . . 5.500 5.251 5.123 5.352 . 0 0 "[ . 1 . 2]" 1
225 1 18 ALA HA 1 19 VAL H . . 5.000 3.543 3.542 3.545 . 0 0 "[ . 1 . 2]" 1
226 1 18 ALA HA 1 20 GLU H . . 4.230 3.913 3.857 3.984 . 0 0 "[ . 1 . 2]" 1
227 1 18 ALA HA 1 20 GLU HB2 . . 5.500 5.039 4.974 5.122 . 0 0 "[ . 1 . 2]" 1
228 1 18 ALA HA 1 21 ARG H . . 4.000 3.253 3.222 3.359 . 0 0 "[ . 1 . 2]" 1
229 1 18 ALA HA 1 22 ALA H . . 5.500 4.378 4.098 4.605 . 0 0 "[ . 1 . 2]" 1
230 1 18 ALA MB 1 19 VAL H . . 3.440 2.555 2.499 2.665 . 0 0 "[ . 1 . 2]" 1
231 1 18 ALA MB 1 19 VAL HA . . 4.450 3.767 3.667 3.812 . 0 0 "[ . 1 . 2]" 1
232 1 18 ALA MB 1 19 VAL MG2 . . 4.390 3.255 3.121 3.373 . 0 0 "[ . 1 . 2]" 1
233 1 18 ALA MB 1 20 GLU H . . 5.320 4.317 4.285 4.352 . 0 0 "[ . 1 . 2]" 1
234 1 19 VAL H 1 19 VAL HB . . 3.280 2.538 2.537 2.539 . 0 0 "[ . 1 . 2]" 1
235 1 19 VAL H 1 19 VAL MG2 . . 3.360 2.212 2.039 2.306 . 0 0 "[ . 1 . 2]" 1
236 1 19 VAL H 1 20 GLU H . . 3.510 2.746 2.741 2.753 . 0 0 "[ . 1 . 2]" 1
237 1 19 VAL H 1 20 GLU QG . . 5.190 3.897 3.863 3.925 . 0 0 "[ . 1 . 2]" 1
238 1 19 VAL HA 1 19 VAL MG1 . . 3.510 2.368 2.349 2.409 . 0 0 "[ . 1 . 2]" 1
239 1 19 VAL HA 1 19 VAL MG2 . . 3.210 2.318 2.242 2.403 . 0 0 "[ . 1 . 2]" 1
240 1 19 VAL HA 1 20 GLU H . . 3.500 3.488 3.478 3.500 . 0 0 "[ . 1 . 2]" 1
241 1 19 VAL HA 1 22 ALA H . . 3.990 3.680 3.641 3.726 . 0 0 "[ . 1 . 2]" 1
242 1 19 VAL HA 1 22 ALA MB . . 3.430 2.782 2.546 2.979 . 0 0 "[ . 1 . 2]" 1
243 1 19 VAL HA 1 23 VAL H . . 5.080 4.923 4.673 5.048 . 0 0 "[ . 1 . 2]" 1
244 1 19 VAL HB 1 20 GLU H . . 3.670 2.898 2.843 2.942 . 0 0 "[ . 1 . 2]" 1
245 1 19 VAL MG1 1 20 GLU H . . 3.940 3.603 3.545 3.643 . 0 0 "[ . 1 . 2]" 1
246 1 19 VAL MG1 1 22 ALA H . . 4.880 4.680 4.552 4.785 . 0 0 "[ . 1 . 2]" 1
247 1 19 VAL MG2 1 20 GLU H . . 4.280 3.983 3.956 4.003 . 0 0 "[ . 1 . 2]" 1
248 1 20 GLU H 1 20 GLU HB2 . . 3.290 2.783 2.782 2.783 . 0 0 "[ . 1 . 2]" 1
249 1 20 GLU H 1 20 GLU HB3 . . 3.690 3.589 3.588 3.589 . 0 0 "[ . 1 . 2]" 1
250 1 20 GLU H 1 20 GLU HG2 . . 4.400 2.358 2.009 2.458 . 0 0 "[ . 1 . 2]" 1
251 1 20 GLU H 1 20 GLU QG . . 3.720 2.080 1.998 2.087 . 0 0 "[ . 1 . 2]" 1
252 1 20 GLU H 1 20 GLU HG3 . . 4.400 2.371 2.230 3.539 . 0 0 "[ . 1 . 2]" 1
253 1 20 GLU H 1 21 ARG H . . 3.490 2.545 2.522 2.615 . 0 0 "[ . 1 . 2]" 1
254 1 20 GLU HA 1 20 GLU HG2 . . 4.050 2.732 2.687 3.520 . 0 0 "[ . 1 . 2]" 1
255 1 20 GLU HA 1 20 GLU HG3 . . 4.050 3.714 3.667 3.808 . 0 0 "[ . 1 . 2]" 1
256 1 20 GLU HA 1 23 VAL H . . 4.500 3.603 3.497 3.710 . 0 0 "[ . 1 . 2]" 1
257 1 20 GLU HA 1 23 VAL HB . . 4.240 3.919 3.696 4.108 . 0 0 "[ . 1 . 2]" 1
258 1 20 GLU HA 1 23 VAL MG2 . . 3.470 3.183 2.948 3.369 . 0 0 "[ . 1 . 2]" 1
259 1 20 GLU HA 1 24 LEU H . . 5.000 4.200 4.115 4.273 . 0 0 "[ . 1 . 2]" 1
260 1 20 GLU HA 1 24 LEU QB . . 4.580 4.532 4.449 4.578 . 0 0 "[ . 1 . 2]" 1
261 1 20 GLU HB2 1 21 ARG H . . 3.840 2.492 2.320 2.558 . 0 0 "[ . 1 . 2]" 1
262 1 20 GLU HB2 1 21 ARG HA . . 3.950 3.947 3.930 3.950 0.000 7 0 "[ . 1 . 2]" 1
263 1 20 GLU HB2 1 22 ALA H . . 5.500 4.781 4.650 4.843 . 0 0 "[ . 1 . 2]" 1
264 1 20 GLU HB3 1 24 LEU QD . . 3.440 3.262 3.156 3.380 . 0 0 "[ . 1 . 2]" 1
265 1 20 GLU QG 1 21 ARG H . . 4.880 3.539 3.472 3.564 . 0 0 "[ . 1 . 2]" 1
266 1 20 GLU QG 1 22 ALA H . . 5.340 5.186 5.093 5.337 . 0 0 "[ . 1 . 2]" 1
267 1 20 GLU QG 1 24 LEU QD . . 4.780 4.740 4.648 4.779 . 0 0 "[ . 1 . 2]" 1
268 1 20 GLU HG2 1 24 LEU QD . . 5.500 5.403 5.311 5.465 . 0 0 "[ . 1 . 2]" 1
269 1 20 GLU HG3 1 24 LEU QD . . 5.500 5.248 5.031 5.326 . 0 0 "[ . 1 . 2]" 1
270 1 21 ARG H 1 21 ARG HB2 . . 3.260 2.141 2.117 2.178 . 0 0 "[ . 1 . 2]" 1
271 1 21 ARG H 1 21 ARG QG . . 3.980 3.135 2.883 3.647 . 0 0 "[ . 1 . 2]" 1
272 1 21 ARG HA 1 21 ARG QD . . 3.960 3.279 2.480 3.956 . 0 0 "[ . 1 . 2]" 1
273 1 21 ARG HA 1 22 ALA H . . 4.500 3.489 3.472 3.506 . 0 0 "[ . 1 . 2]" 1
274 1 21 ARG HA 1 24 LEU H . . 4.000 3.247 3.200 3.320 . 0 0 "[ . 1 . 2]" 1
275 1 21 ARG HA 1 24 LEU QB . . 3.150 2.093 1.989 2.263 . 0 0 "[ . 1 . 2]" 1
276 1 21 ARG HB2 1 21 ARG QD . . 3.300 2.648 2.012 3.249 . 0 0 "[ . 1 . 2]" 1
277 1 21 ARG HB2 1 22 ALA H . . 3.630 3.105 2.992 3.175 . 0 0 "[ . 1 . 2]" 1
278 1 21 ARG HB3 1 21 ARG QD . . 3.490 2.524 1.992 3.385 . 0 0 "[ . 1 . 2]" 1
279 1 21 ARG HB3 1 22 ALA H . . 4.030 3.422 3.315 3.482 . 0 0 "[ . 1 . 2]" 1
280 1 21 ARG HB3 1 22 ALA HA . . 4.110 4.061 4.006 4.110 . 0 0 "[ . 1 . 2]" 1
281 1 22 ALA H 1 23 VAL H . . 3.460 2.783 2.719 2.841 . 0 0 "[ . 1 . 2]" 1
282 1 22 ALA H 1 23 VAL HA . . 5.500 5.370 5.328 5.410 . 0 0 "[ . 1 . 2]" 1
283 1 22 ALA H 1 23 VAL MG2 . . 4.060 3.999 3.925 4.056 . 0 0 "[ . 1 . 2]" 1
284 1 22 ALA HA 1 23 VAL H . . 4.000 3.558 3.550 3.563 . 0 0 "[ . 1 . 2]" 1
285 1 22 ALA HA 1 23 VAL MG2 . . 4.860 4.649 4.620 4.661 . 0 0 "[ . 1 . 2]" 1
286 1 22 ALA HA 1 25 GLY H . . 5.000 4.142 4.015 4.301 . 0 0 "[ . 1 . 2]" 1
287 1 22 ALA MB 1 23 VAL H . . 3.850 2.489 2.372 2.620 . 0 0 "[ . 1 . 2]" 1
288 1 22 ALA MB 1 23 VAL HA . . 4.420 3.792 3.732 3.867 . 0 0 "[ . 1 . 2]" 1
289 1 22 ALA MB 1 23 VAL MG2 . . 4.140 2.750 2.658 2.851 . 0 0 "[ . 1 . 2]" 1
290 1 23 VAL H 1 23 VAL HB . . 3.410 2.759 2.758 2.760 . 0 0 "[ . 1 . 2]" 1
291 1 23 VAL H 1 23 VAL MG1 . . 3.940 3.774 3.771 3.776 . 0 0 "[ . 1 . 2]" 1
292 1 23 VAL H 1 23 VAL MG2 . . 3.360 1.989 1.928 2.108 . 0 0 "[ . 1 . 2]" 1
293 1 23 VAL HA 1 23 VAL MG1 . . 3.400 2.200 2.100 2.295 . 0 0 "[ . 1 . 2]" 1
294 1 23 VAL HA 1 23 VAL MG2 . . 3.200 2.527 2.511 2.543 . 0 0 "[ . 1 . 2]" 1
295 1 23 VAL HA 1 25 GLY H . . 5.500 3.995 3.740 4.383 . 0 0 "[ . 1 . 2]" 1
296 1 23 VAL HA 1 26 GLY H . . 5.000 3.581 2.867 4.853 . 0 0 "[ . 1 . 2]" 1
297 1 23 VAL HA 1 27 SER H . . 5.500 4.485 3.014 5.452 . 0 0 "[ . 1 . 2]" 1
298 1 23 VAL HB 1 24 LEU H . . 3.620 2.906 2.721 3.006 . 0 0 "[ . 1 . 2]" 1
299 1 23 VAL HB 1 24 LEU HA . . 4.590 4.015 3.966 4.050 . 0 0 "[ . 1 . 2]" 1
300 1 23 VAL MG2 1 24 LEU H . . 4.030 3.599 3.518 3.650 . 0 0 "[ . 1 . 2]" 1
301 1 23 VAL MG2 1 25 GLY H . . 5.500 5.231 5.095 5.478 . 0 0 "[ . 1 . 2]" 1
302 1 24 LEU H 1 24 LEU HB2 . . 3.740 2.089 2.076 2.104 . 0 0 "[ . 1 . 2]" 1
303 1 24 LEU H 1 24 LEU QB . . 3.230 2.055 2.046 2.066 . 0 0 "[ . 1 . 2]" 1
304 1 24 LEU H 1 24 LEU HB3 . . 3.740 3.052 3.015 3.090 . 0 0 "[ . 1 . 2]" 1
305 1 24 LEU H 1 24 LEU QD . . 3.550 3.352 3.208 3.441 . 0 0 "[ . 1 . 2]" 1
306 1 24 LEU H 1 25 GLY H . . 3.520 2.747 2.656 2.854 . 0 0 "[ . 1 . 2]" 1
307 1 24 LEU H 1 25 GLY QA . . 5.340 4.650 4.529 4.750 . 0 0 "[ . 1 . 2]" 1
308 1 24 LEU H 1 26 GLY H . . 5.500 4.500 3.889 5.354 . 0 0 "[ . 1 . 2]" 1
309 1 24 LEU HA 1 24 LEU QD . . 3.180 2.731 1.916 2.947 . 0 0 "[ . 1 . 2]" 1
310 1 24 LEU HA 1 25 GLY H . . 4.500 3.516 3.468 3.561 . 0 0 "[ . 1 . 2]" 1
311 1 24 LEU HB2 1 25 GLY H . . 3.750 3.501 3.325 3.637 . 0 0 "[ . 1 . 2]" 1
312 1 24 LEU HB3 1 25 GLY H . . 3.750 2.823 2.510 3.070 . 0 0 "[ . 1 . 2]" 1
313 1 24 LEU QD 1 25 GLY H . . 4.210 4.054 3.738 4.189 . 0 0 "[ . 1 . 2]" 1
314 1 24 LEU HG 1 25 GLY H . . 5.030 4.818 4.602 4.958 . 0 0 "[ . 1 . 2]" 1
315 1 25 GLY H 1 26 GLY H . . 4.000 2.666 2.149 3.625 . 0 0 "[ . 1 . 2]" 1
316 1 25 GLY QA 1 26 GLY H . . 3.070 2.642 2.396 2.871 . 0 0 "[ . 1 . 2]" 1
317 1 27 SER HA 1 28 ARG H . . 3.420 2.528 2.141 3.508 0.088 11 0 "[ . 1 . 2]" 1
318 1 27 SER HB2 1 28 ARG H . . 5.500 3.774 2.310 4.379 . 0 0 "[ . 1 . 2]" 1
319 1 28 ARG H 1 28 ARG QB . . 3.530 2.919 2.307 3.389 . 0 0 "[ . 1 . 2]" 1
320 1 28 ARG H 1 28 ARG QD . . 5.480 4.476 2.368 5.246 . 0 0 "[ . 1 . 2]" 1
321 1 28 ARG H 1 28 ARG QG . . 4.220 3.204 1.943 4.219 . 0 0 "[ . 1 . 2]" 1
322 1 28 ARG H 1 29 ASP H . . 4.000 3.212 1.967 3.996 . 0 0 "[ . 1 . 2]" 1
323 1 28 ARG HA 1 28 ARG QG . . 3.820 2.665 2.198 3.375 . 0 0 "[ . 1 . 2]" 1
324 1 28 ARG HA 1 29 ASP H . . 3.260 2.462 2.140 3.195 . 0 0 "[ . 1 . 2]" 1
325 1 28 ARG QB 1 28 ARG QD . . 3.500 2.148 1.948 2.346 . 0 0 "[ . 1 . 2]" 1
326 1 28 ARG QB 1 28 ARG HE . . 3.630 2.785 1.985 3.588 . 0 0 "[ . 1 . 2]" 1
327 1 28 ARG QB 1 29 ASP H . . 4.000 3.833 3.302 4.018 0.018 10 0 "[ . 1 . 2]" 1
328 1 29 ASP H 1 29 ASP HB2 . . 3.790 2.967 2.114 3.925 0.135 18 0 "[ . 1 . 2]" 1
329 1 29 ASP H 1 29 ASP QB . . 3.280 2.788 2.095 3.450 0.170 18 0 "[ . 1 . 2]" 1
330 1 29 ASP H 1 29 ASP HB3 . . 3.790 3.531 2.733 3.825 0.035 18 0 "[ . 1 . 2]" 1
331 1 29 ASP H 1 30 TYR H . . 4.330 3.659 1.911 4.494 0.164 17 0 "[ . 1 . 2]" 1
332 1 29 ASP H 1 30 TYR QD . . 5.460 4.374 2.339 5.611 0.151 19 0 "[ . 1 . 2]" 1
333 1 29 ASP HA 1 30 TYR H . . 4.000 2.666 2.146 3.570 . 0 0 "[ . 1 . 2]" 1
334 1 29 ASP HA 1 30 TYR QD . . 5.230 4.447 3.098 5.217 . 0 0 "[ . 1 . 2]" 1
335 1 29 ASP QB 1 30 TYR QD . . 5.180 4.406 2.313 5.176 . 0 0 "[ . 1 . 2]" 1
336 1 29 ASP HB2 1 30 TYR H . . 4.600 3.741 2.172 4.590 . 0 0 "[ . 1 . 2]" 1
337 1 29 ASP HB3 1 30 TYR H . . 4.600 3.296 1.991 4.254 . 0 0 "[ . 1 . 2]" 1
338 1 30 TYR H 1 30 TYR QB . . 3.540 2.989 2.283 3.419 . 0 0 "[ . 1 . 2]" 1
339 1 30 TYR H 1 30 TYR QD . . 4.330 3.355 1.965 4.329 . 0 0 "[ . 1 . 2]" 1
340 1 30 TYR H 1 31 ASN H . . 4.000 2.979 1.896 4.311 0.311 20 0 "[ . 1 . 2]" 1
341 1 30 TYR HA 1 30 TYR QD . . 3.840 2.815 2.050 3.692 . 0 0 "[ . 1 . 2]" 1
342 1 30 TYR HA 1 30 TYR QE . . 5.500 4.704 4.098 5.617 0.117 4 0 "[ . 1 . 2]" 1
343 1 30 TYR HA 1 31 ASN H . . 4.000 2.773 2.139 3.570 . 0 0 "[ . 1 . 2]" 1
344 1 30 TYR QB 1 31 ASN H . . 4.380 3.389 2.029 4.007 . 0 0 "[ . 1 . 2]" 1
345 1 30 TYR QD 1 31 ASN H . . 5.500 4.126 2.457 4.898 . 0 0 "[ . 1 . 2]" 1
346 1 31 ASN H 1 32 LYS H . . 4.000 2.972 1.884 4.163 0.163 12 0 "[ . 1 . 2]" 1
347 1 31 ASN HA 1 32 LYS H . . 4.000 3.035 2.139 3.570 . 0 0 "[ . 1 . 2]" 1
348 1 32 LYS H 1 32 LYS QD . . 5.500 4.302 3.466 5.153 . 0 0 "[ . 1 . 2]" 1
349 1 32 LYS HA 1 32 LYS QE . . 5.500 4.535 2.848 5.448 . 0 0 "[ . 1 . 2]" 1
350 1 32 LYS QB 1 32 LYS QD . . 3.310 2.097 1.972 2.195 . 0 0 "[ . 1 . 2]" 1
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