NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541636 |
2ls2   |
18408 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ls2
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 158
_Distance_constraint_stats_list.Viol_count 308
_Distance_constraint_stats_list.Viol_total 229.346
_Distance_constraint_stats_list.Viol_max 0.383
_Distance_constraint_stats_list.Viol_rms 0.0225
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0372
_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 LYS 0.010 0.010 9 0 "[ . 1 . 2]"
1 2 ASN 0.010 0.010 9 0 "[ . 1 . 2]"
1 3 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.006 0.003 14 0 "[ . 1 . 2]"
1 5 GLY 0.037 0.009 14 0 "[ . 1 . 2]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 MET 0.102 0.085 13 0 "[ . 1 . 2]"
1 8 ALA 0.332 0.102 11 0 "[ . 1 . 2]"
1 9 GLY 0.057 0.021 14 0 "[ . 1 . 2]"
1 10 ALA 0.390 0.042 16 0 "[ . 1 . 2]"
1 11 PHE 0.840 0.340 11 0 "[ . 1 . 2]"
1 12 VAL 1.561 0.067 4 0 "[ . 1 . 2]"
1 13 ALA 3.448 0.160 20 0 "[ . 1 . 2]"
1 14 VAL 0.189 0.021 18 0 "[ . 1 . 2]"
1 15 PHE 3.455 0.160 20 0 "[ . 1 . 2]"
1 16 LEU 0.303 0.035 20 0 "[ . 1 . 2]"
1 17 LEU 0.435 0.038 18 0 "[ . 1 . 2]"
1 18 ALA 0.113 0.013 7 0 "[ . 1 . 2]"
1 19 MET 0.497 0.039 7 0 "[ . 1 . 2]"
1 20 PHE 2.562 0.096 15 0 "[ . 1 . 2]"
1 21 TYR 2.369 0.383 6 0 "[ . 1 . 2]"
1 22 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 0.036 0.013 4 0 "[ . 1 . 2]"
1 25 LYS 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 1 LYS HA 1 2 ASN H . . 3.570 2.677 2.186 3.580 0.010 9 0 "[ . 1 . 2]" 1
2 1 2 ASN HA 1 3 THR H . . 3.120 2.374 2.256 3.118 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN HA 1 4 ALA H . . 4.830 4.514 4.213 4.755 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN HB3 1 3 THR H . . 4.560 3.787 2.665 4.547 . 0 0 "[ . 1 . 2]" 1
5 1 3 THR H 1 3 THR MG . . 3.870 3.068 1.957 3.870 . 0 0 "[ . 1 . 2]" 1
6 1 3 THR H 1 4 ALA H . . 3.830 3.408 2.899 3.809 . 0 0 "[ . 1 . 2]" 1
7 1 3 THR HA 1 3 THR MG . . 2.880 2.478 2.294 2.651 . 0 0 "[ . 1 . 2]" 1
8 1 3 THR HA 1 4 ALA H . . 3.010 2.487 2.321 2.574 . 0 0 "[ . 1 . 2]" 1
9 1 3 THR HA 1 5 GLY H . . 3.960 3.392 3.017 3.592 . 0 0 "[ . 1 . 2]" 1
10 1 3 THR HA 1 6 GLU H . . 4.240 3.620 3.227 4.163 . 0 0 "[ . 1 . 2]" 1
11 1 3 THR MG 1 4 ALA H . . 4.540 4.155 3.768 4.411 . 0 0 "[ . 1 . 2]" 1
12 1 4 ALA H 1 4 ALA MB . . 3.010 2.250 1.997 2.428 . 0 0 "[ . 1 . 2]" 1
13 1 4 ALA H 1 5 GLY H . . 3.640 2.059 1.900 2.440 . 0 0 "[ . 1 . 2]" 1
14 1 4 ALA HA 1 5 GLY H . . 3.570 3.513 3.091 3.570 0.000 8 0 "[ . 1 . 2]" 1
15 1 4 ALA HA 1 7 MET H . . 3.950 3.853 3.701 3.953 0.003 14 0 "[ . 1 . 2]" 1
16 1 4 ALA MB 1 5 GLY H . . 3.620 2.924 2.786 3.604 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLY H 1 6 GLU H . . 3.520 2.548 2.046 2.875 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLY QA 1 7 MET H . . 4.130 3.330 3.258 3.409 . 0 0 "[ . 1 . 2]" 1
19 1 5 GLY QA 1 8 ALA MB . . 3.570 3.098 2.782 3.570 0.000 14 0 "[ . 1 . 2]" 1
20 1 5 GLY QA 1 9 GLY H . . 3.050 3.051 3.046 3.059 0.009 14 0 "[ . 1 . 2]" 1
21 1 6 GLU H 1 7 MET H . . 3.230 2.725 2.397 2.780 . 0 0 "[ . 1 . 2]" 1
22 1 6 GLU HA 1 7 MET H . . 3.560 3.468 3.432 3.489 . 0 0 "[ . 1 . 2]" 1
23 1 7 MET H 1 7 MET HG3 . . 4.210 3.334 3.035 4.295 0.085 13 0 "[ . 1 . 2]" 1
24 1 7 MET H 1 8 ALA H . . 3.160 2.668 2.487 2.862 . 0 0 "[ . 1 . 2]" 1
25 1 7 MET HA 1 9 GLY H . . 4.770 3.919 3.819 4.254 . 0 0 "[ . 1 . 2]" 1
26 1 7 MET HA 1 10 ALA H . . 4.040 3.568 3.270 3.812 . 0 0 "[ . 1 . 2]" 1
27 1 7 MET HA 1 10 ALA MB . . 3.650 3.308 2.731 3.653 0.003 20 0 "[ . 1 . 2]" 1
28 1 8 ALA H 1 8 ALA MB . . 3.000 1.989 1.970 2.018 . 0 0 "[ . 1 . 2]" 1
29 1 8 ALA H 1 9 GLY H . . 3.410 2.715 2.644 2.763 . 0 0 "[ . 1 . 2]" 1
30 1 8 ALA HA 1 9 GLY H . . 3.540 3.497 3.456 3.561 0.021 14 0 "[ . 1 . 2]" 1
31 1 8 ALA MB 1 9 GLY H . . 3.450 3.063 2.897 3.154 . 0 0 "[ . 1 . 2]" 1
32 1 8 ALA MB 1 11 PHE HD2 . . 4.480 3.254 2.829 4.582 0.102 11 0 "[ . 1 . 2]" 1
33 1 8 ALA MB 1 12 VAL MG1 . . 4.130 3.568 3.306 3.866 . 0 0 "[ . 1 . 2]" 1
34 1 8 ALA MB 1 12 VAL MG2 . . 4.130 4.137 4.133 4.145 0.015 16 0 "[ . 1 . 2]" 1
35 1 9 GLY H 1 10 ALA H . . 3.490 2.588 2.419 2.747 . 0 0 "[ . 1 . 2]" 1
36 1 9 GLY QA 1 11 PHE H . . 4.310 3.824 3.790 3.869 . 0 0 "[ . 1 . 2]" 1
37 1 9 GLY QA 1 12 VAL MG1 . . 4.780 3.365 3.157 3.521 . 0 0 "[ . 1 . 2]" 1
38 1 9 GLY QA 1 12 VAL QG . . 4.240 2.136 1.960 2.253 . 0 0 "[ . 1 . 2]" 1
39 1 9 GLY QA 1 12 VAL MG2 . . 4.780 2.162 1.975 2.298 . 0 0 "[ . 1 . 2]" 1
40 1 10 ALA H 1 10 ALA MB . . 3.010 2.150 2.048 2.270 . 0 0 "[ . 1 . 2]" 1
41 1 10 ALA HA 1 11 PHE H . . 3.520 3.482 3.472 3.493 . 0 0 "[ . 1 . 2]" 1
42 1 10 ALA HA 1 12 VAL QG . . 6.170 3.337 3.238 3.437 . 0 0 "[ . 1 . 2]" 1
43 1 10 ALA HA 1 13 ALA H . . 3.720 3.739 3.726 3.762 0.042 16 0 "[ . 1 . 2]" 1
44 1 10 ALA HA 1 14 VAL QG . . 5.940 4.382 4.099 4.712 . 0 0 "[ . 1 . 2]" 1
45 1 10 ALA MB 1 11 PHE H . . 3.450 3.060 3.016 3.136 . 0 0 "[ . 1 . 2]" 1
46 1 10 ALA MB 1 14 VAL QG . . 5.750 3.360 3.069 3.760 . 0 0 "[ . 1 . 2]" 1
47 1 11 PHE H 1 11 PHE HD2 . . 4.570 4.106 3.492 4.910 0.340 11 0 "[ . 1 . 2]" 1
48 1 11 PHE HA 1 13 ALA H . . 4.600 3.951 3.864 4.064 . 0 0 "[ . 1 . 2]" 1
49 1 11 PHE HA 1 14 VAL H . . 3.770 3.002 2.922 3.138 . 0 0 "[ . 1 . 2]" 1
50 1 11 PHE HA 1 14 VAL HB . . 3.990 2.173 1.992 2.483 . 0 0 "[ . 1 . 2]" 1
51 1 11 PHE HA 1 14 VAL MG1 . . 4.320 3.662 3.501 3.930 . 0 0 "[ . 1 . 2]" 1
52 1 11 PHE HA 1 14 VAL QG . . 3.740 2.523 2.349 2.644 . 0 0 "[ . 1 . 2]" 1
53 1 11 PHE HA 1 14 VAL MG2 . . 4.320 2.579 2.375 2.734 . 0 0 "[ . 1 . 2]" 1
54 1 11 PHE HA 1 15 PHE H . . 4.210 4.077 3.913 4.210 . 0 0 "[ . 1 . 2]" 1
55 1 12 VAL H 1 12 VAL HB . . 3.430 3.494 3.491 3.497 0.067 4 0 "[ . 1 . 2]" 1
56 1 12 VAL H 1 12 VAL MG1 . . 4.080 2.546 2.468 2.668 . 0 0 "[ . 1 . 2]" 1
57 1 12 VAL H 1 12 VAL QG . . 3.390 1.848 1.825 1.873 . 0 0 "[ . 1 . 2]" 1
58 1 12 VAL H 1 12 VAL MG2 . . 4.080 1.898 1.858 1.925 . 0 0 "[ . 1 . 2]" 1
59 1 12 VAL H 1 13 ALA H . . 3.490 2.906 2.846 2.967 . 0 0 "[ . 1 . 2]" 1
60 1 12 VAL HA 1 12 VAL MG1 . . 3.300 2.131 1.992 2.235 . 0 0 "[ . 1 . 2]" 1
61 1 12 VAL HA 1 12 VAL QG . . 2.820 2.099 1.972 2.192 . 0 0 "[ . 1 . 2]" 1
62 1 12 VAL HA 1 12 VAL MG2 . . 3.300 3.165 3.158 3.174 . 0 0 "[ . 1 . 2]" 1
63 1 12 VAL HA 1 15 PHE H . . 3.730 3.711 3.619 3.754 0.024 18 0 "[ . 1 . 2]" 1
64 1 12 VAL HA 1 15 PHE HB3 . . 4.530 2.799 2.540 4.160 . 0 0 "[ . 1 . 2]" 1
65 1 12 VAL HA 1 15 PHE QD . . 4.370 3.473 1.999 3.916 . 0 0 "[ . 1 . 2]" 1
66 1 12 VAL HA 1 16 LEU H . . 4.260 4.220 4.056 4.261 0.001 16 0 "[ . 1 . 2]" 1
67 1 12 VAL HB 1 13 ALA H . . 3.730 3.490 3.379 3.565 . 0 0 "[ . 1 . 2]" 1
68 1 12 VAL QG 1 13 ALA H . . 3.900 1.976 1.926 2.022 . 0 0 "[ . 1 . 2]" 1
69 1 12 VAL QG 1 16 LEU H . . 6.120 4.824 4.691 4.876 . 0 0 "[ . 1 . 2]" 1
70 1 12 VAL MG1 1 13 ALA H . . 4.300 4.209 4.191 4.226 . 0 0 "[ . 1 . 2]" 1
71 1 12 VAL MG2 1 13 ALA H . . 4.300 1.980 1.929 2.026 . 0 0 "[ . 1 . 2]" 1
72 1 13 ALA H 1 13 ALA MB . . 3.080 2.171 2.147 2.186 . 0 0 "[ . 1 . 2]" 1
73 1 13 ALA H 1 14 VAL H . . 3.540 2.595 2.493 2.735 . 0 0 "[ . 1 . 2]" 1
74 1 13 ALA HA 1 14 VAL QG . . 5.090 4.791 4.757 4.836 . 0 0 "[ . 1 . 2]" 1
75 1 13 ALA HA 1 17 LEU H . . 4.440 3.277 3.181 3.377 . 0 0 "[ . 1 . 2]" 1
76 1 13 ALA MB 1 14 VAL H . . 3.430 2.310 2.159 2.401 . 0 0 "[ . 1 . 2]" 1
77 1 13 ALA MB 1 14 VAL QG . . 5.370 2.942 2.870 3.023 . 0 0 "[ . 1 . 2]" 1
78 1 13 ALA MB 1 15 PHE H . . 3.920 4.062 4.045 4.080 0.160 20 0 "[ . 1 . 2]" 1
79 1 13 ALA MB 1 17 LEU H . . 3.920 3.931 3.904 3.958 0.038 18 0 "[ . 1 . 2]" 1
80 1 14 VAL H 1 14 VAL HB . . 3.390 2.423 2.385 2.502 . 0 0 "[ . 1 . 2]" 1
81 1 14 VAL H 1 14 VAL MG1 . . 3.900 3.700 3.695 3.710 . 0 0 "[ . 1 . 2]" 1
82 1 14 VAL H 1 14 VAL QG . . 3.250 2.093 2.011 2.133 . 0 0 "[ . 1 . 2]" 1
83 1 14 VAL H 1 14 VAL MG2 . . 3.900 2.104 2.020 2.147 . 0 0 "[ . 1 . 2]" 1
84 1 14 VAL H 1 15 PHE H . . 3.430 2.775 2.712 2.879 . 0 0 "[ . 1 . 2]" 1
85 1 14 VAL H 1 16 LEU H . . 4.730 4.499 4.285 4.705 . 0 0 "[ . 1 . 2]" 1
86 1 14 VAL HA 1 14 VAL MG1 . . 3.060 2.414 2.370 2.456 . 0 0 "[ . 1 . 2]" 1
87 1 14 VAL HA 1 14 VAL MG2 . . 3.060 2.339 2.318 2.356 . 0 0 "[ . 1 . 2]" 1
88 1 14 VAL HA 1 17 LEU H . . 4.040 3.896 3.769 4.017 . 0 0 "[ . 1 . 2]" 1
89 1 14 VAL HA 1 17 LEU HB3 . . 4.750 3.313 3.097 4.011 . 0 0 "[ . 1 . 2]" 1
90 1 14 VAL HA 1 17 LEU HG . . 4.040 3.118 2.076 3.502 . 0 0 "[ . 1 . 2]" 1
91 1 14 VAL HA 1 18 ALA H . . 4.190 4.113 3.937 4.197 0.007 16 0 "[ . 1 . 2]" 1
92 1 14 VAL HA 1 18 ALA MB . . 4.170 4.023 3.843 4.161 . 0 0 "[ . 1 . 2]" 1
93 1 14 VAL HB 1 15 PHE H . . 3.740 3.147 3.008 3.233 . 0 0 "[ . 1 . 2]" 1
94 1 14 VAL MG1 1 15 PHE H . . 4.090 3.841 3.748 3.897 . 0 0 "[ . 1 . 2]" 1
95 1 14 VAL MG2 1 15 PHE H . . 4.090 4.086 4.036 4.111 0.021 18 0 "[ . 1 . 2]" 1
96 1 15 PHE H 1 15 PHE HB3 . . 3.390 2.216 2.052 3.416 0.026 14 0 "[ . 1 . 2]" 1
97 1 15 PHE H 1 15 PHE QD . . 4.520 3.943 2.957 4.092 . 0 0 "[ . 1 . 2]" 1
98 1 15 PHE H 1 16 LEU H . . 3.500 2.412 2.251 2.575 . 0 0 "[ . 1 . 2]" 1
99 1 15 PHE H 1 17 LEU H . . 4.600 3.766 3.682 3.837 . 0 0 "[ . 1 . 2]" 1
100 1 15 PHE HA 1 15 PHE QD . . 3.290 2.636 2.380 3.063 . 0 0 "[ . 1 . 2]" 1
101 1 15 PHE HA 1 19 MET H . . 4.400 4.403 4.238 4.439 0.039 7 0 "[ . 1 . 2]" 1
102 1 15 PHE HB3 1 16 LEU H . . 4.110 2.453 2.223 3.049 . 0 0 "[ . 1 . 2]" 1
103 1 15 PHE QD 1 16 LEU H . . 4.410 3.217 2.580 4.198 . 0 0 "[ . 1 . 2]" 1
104 1 16 LEU H 1 16 LEU QD . . 3.600 3.609 3.594 3.635 0.035 20 0 "[ . 1 . 2]" 1
105 1 16 LEU H 1 17 LEU H . . 3.390 2.633 2.504 2.713 . 0 0 "[ . 1 . 2]" 1
106 1 16 LEU HA 1 16 LEU QD . . 2.970 2.224 1.960 2.535 . 0 0 "[ . 1 . 2]" 1
107 1 16 LEU HA 1 16 LEU HG . . 3.790 3.292 3.125 3.469 . 0 0 "[ . 1 . 2]" 1
108 1 16 LEU HA 1 18 ALA H . . 3.930 3.930 3.911 3.943 0.013 7 0 "[ . 1 . 2]" 1
109 1 16 LEU HA 1 19 MET H . . 3.940 3.125 3.035 3.290 . 0 0 "[ . 1 . 2]" 1
110 1 16 LEU HA 1 19 MET HB3 . . 4.350 3.737 3.568 4.276 . 0 0 "[ . 1 . 2]" 1
111 1 16 LEU QD 1 19 MET H . . 4.410 4.178 4.097 4.360 . 0 0 "[ . 1 . 2]" 1
112 1 16 LEU HG 1 17 LEU H . . 3.750 3.340 2.811 3.756 0.006 20 0 "[ . 1 . 2]" 1
113 1 17 LEU H 1 17 LEU HB3 . . 3.800 2.045 1.986 2.320 . 0 0 "[ . 1 . 2]" 1
114 1 17 LEU H 1 17 LEU QD . . 3.740 3.511 3.097 3.651 . 0 0 "[ . 1 . 2]" 1
115 1 17 LEU H 1 17 LEU HG . . 3.750 3.503 2.524 3.758 0.008 4 0 "[ . 1 . 2]" 1
116 1 17 LEU H 1 18 ALA H . . 3.200 2.601 2.466 2.708 . 0 0 "[ . 1 . 2]" 1
117 1 17 LEU HA 1 17 LEU QD . . 3.480 2.688 2.483 3.182 . 0 0 "[ . 1 . 2]" 1
118 1 17 LEU HA 1 17 LEU HG . . 3.710 3.633 3.575 3.726 0.016 10 0 "[ . 1 . 2]" 1
119 1 17 LEU HA 1 20 PHE H . . 3.570 3.412 3.235 3.546 . 0 0 "[ . 1 . 2]" 1
120 1 17 LEU QD 1 18 ALA H . . 3.680 3.591 3.167 3.692 0.012 15 0 "[ . 1 . 2]" 1
121 1 17 LEU QD 1 20 PHE HD1 . . 4.200 4.108 3.669 4.211 0.011 10 0 "[ . 1 . 2]" 1
122 1 17 LEU QD 1 21 TYR HE1 . . 4.520 2.820 1.964 4.519 . 0 0 "[ . 1 . 2]" 1
123 1 17 LEU HG 1 18 ALA H . . 3.850 3.003 2.636 3.206 . 0 0 "[ . 1 . 2]" 1
124 1 18 ALA H 1 18 ALA MB . . 2.940 2.150 2.030 2.187 . 0 0 "[ . 1 . 2]" 1
125 1 18 ALA H 1 19 MET H . . 3.090 2.415 2.295 2.558 . 0 0 "[ . 1 . 2]" 1
126 1 18 ALA HA 1 21 TYR H . . 3.850 3.707 3.292 3.823 . 0 0 "[ . 1 . 2]" 1
127 1 18 ALA MB 1 19 MET H . . 3.400 2.789 2.427 3.092 . 0 0 "[ . 1 . 2]" 1
128 1 19 MET H 1 19 MET HB3 . . 3.600 3.202 2.997 3.500 . 0 0 "[ . 1 . 2]" 1
129 1 19 MET H 1 19 MET HG3 . . 4.150 3.810 2.838 4.150 0.000 15 0 "[ . 1 . 2]" 1
130 1 19 MET H 1 20 PHE H . . 3.000 2.537 2.382 2.719 . 0 0 "[ . 1 . 2]" 1
131 1 19 MET H 1 21 TYR H . . 4.600 4.464 4.246 4.612 0.012 9 0 "[ . 1 . 2]" 1
132 1 19 MET HA 1 21 TYR QD . . 4.420 4.394 4.352 4.427 0.007 12 0 "[ . 1 . 2]" 1
133 1 19 MET HB3 1 20 PHE H . . 3.850 3.666 3.016 3.877 0.027 15 0 "[ . 1 . 2]" 1
134 1 20 PHE H 1 20 PHE HD1 . . 4.310 3.516 1.924 4.384 0.074 15 0 "[ . 1 . 2]" 1
135 1 20 PHE H 1 21 TYR H . . 3.290 2.509 2.174 3.007 . 0 0 "[ . 1 . 2]" 1
136 1 20 PHE HA 1 20 PHE HD1 . . 3.590 3.647 3.605 3.686 0.096 15 0 "[ . 1 . 2]" 1
137 1 20 PHE HA 1 23 GLY H . . 4.080 3.566 3.067 4.072 . 0 0 "[ . 1 . 2]" 1
138 1 20 PHE HD1 1 21 TYR H . . 4.310 3.710 2.952 4.383 0.073 18 0 "[ . 1 . 2]" 1
139 1 21 TYR H 1 21 TYR QD . . 3.960 2.152 1.938 3.162 . 0 0 "[ . 1 . 2]" 1
140 1 21 TYR H 1 22 GLU H . . 3.280 2.970 2.590 3.279 . 0 0 "[ . 1 . 2]" 1
141 1 21 TYR H 1 23 GLY H . . 4.760 4.030 3.565 4.747 . 0 0 "[ . 1 . 2]" 1
142 1 21 TYR HA 1 21 TYR QD . . 3.360 3.110 1.988 3.743 0.383 6 0 "[ . 1 . 2]" 1
143 1 21 TYR HA 1 24 LEU QD . . 5.490 3.833 2.070 5.488 . 0 0 "[ . 1 . 2]" 1
144 1 21 TYR QD 1 22 GLU H . . 4.390 3.604 2.327 4.195 . 0 0 "[ . 1 . 2]" 1
145 1 22 GLU H 1 23 GLY H . . 3.370 2.476 1.897 2.965 . 0 0 "[ . 1 . 2]" 1
146 1 22 GLU H 1 24 LEU H . . 4.690 4.427 2.718 4.682 . 0 0 "[ . 1 . 2]" 1
147 1 22 GLU HA 1 24 LEU H . . 4.610 4.023 3.200 4.544 . 0 0 "[ . 1 . 2]" 1
148 1 23 GLY H 1 24 LEU H . . 3.340 2.906 2.120 3.322 . 0 0 "[ . 1 . 2]" 1
149 1 24 LEU H 1 24 LEU MD1 . . 4.520 3.374 2.224 4.286 . 0 0 "[ . 1 . 2]" 1
150 1 24 LEU H 1 24 LEU MD2 . . 4.520 3.642 1.891 4.499 . 0 0 "[ . 1 . 2]" 1
151 1 24 LEU H 1 24 LEU HG . . 3.660 3.127 2.011 3.652 . 0 0 "[ . 1 . 2]" 1
152 1 24 LEU HA 1 24 LEU MD1 . . 4.190 3.548 2.582 4.066 . 0 0 "[ . 1 . 2]" 1
153 1 24 LEU HA 1 24 LEU QD . . 3.370 2.887 1.908 3.375 0.005 13 0 "[ . 1 . 2]" 1
154 1 24 LEU HA 1 24 LEU MD2 . . 4.190 3.236 1.966 4.135 . 0 0 "[ . 1 . 2]" 1
155 1 24 LEU HA 1 24 LEU HG . . 3.630 2.907 2.120 3.643 0.013 4 0 "[ . 1 . 2]" 1
156 1 24 LEU QD 1 25 LYS QZ . . 3.590 2.806 1.767 3.511 . 0 0 "[ . 1 . 2]" 1
157 1 24 LEU MD1 1 25 LYS QZ . . 4.050 3.211 1.857 3.997 . 0 0 "[ . 1 . 2]" 1
158 1 24 LEU MD2 1 25 LYS QZ . . 4.050 3.580 1.777 4.049 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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