NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564483 |
4apd   |
18378 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_4apd
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 164
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 20.990
_Distance_constraint_stats_list.Viol_max 0.199
_Distance_constraint_stats_list.Viol_rms 0.0045
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0210
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PHE 0.103 0.022 20 0 "[ . 1 . 2]"
1 7 THR 0.209 0.199 5 0 "[ . 1 . 2]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 VAL 0.312 0.199 5 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 TYR 0.027 0.010 2 0 "[ . 1 . 2]"
1 14 LEU 0.027 0.010 2 0 "[ . 1 . 2]"
1 17 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.117 0.027 7 0 "[ . 1 . 2]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PHE 0.022 0.022 4 0 "[ . 1 . 2]"
1 23 ILE 0.385 0.097 7 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 TRP 0.312 0.047 10 0 "[ . 1 . 2]"
1 26 LEU 0.525 0.097 7 0 "[ . 1 . 2]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ARG 0.059 0.025 3 0 "[ . 1 . 2]"
1 31 GLY 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 ALA HA 1 3 GLU H 4.000 . 6.000 2.370 2.152 2.712 . 0 0 "[ . 1 . 2]" 1
2 1 3 GLU HA 1 4 GLY H 4.000 . 6.000 2.371 2.143 2.682 . 0 0 "[ . 1 . 2]" 1
3 1 4 GLY QA 1 5 THR MG 4.000 . 6.500 4.117 3.419 4.841 . 0 0 "[ . 1 . 2]" 1
4 1 5 THR HA 1 6 PHE H 4.000 . 6.000 2.358 2.144 2.704 . 0 0 "[ . 1 . 2]" 1
5 1 5 THR HB 1 6 PHE H 4.000 . 6.000 3.565 1.997 4.529 . 0 0 "[ . 1 . 2]" 1
6 1 5 THR MG 1 6 PHE H 4.000 . 6.500 3.207 2.012 4.291 . 0 0 "[ . 1 . 2]" 1
7 1 5 THR MG 1 6 PHE QB 4.000 . 6.500 4.585 4.153 4.827 . 0 0 "[ . 1 . 2]" 1
8 1 6 PHE HA 1 7 THR H 4.000 . 6.000 3.538 3.464 3.570 . 0 0 "[ . 1 . 2]" 1
9 1 6 PHE HA 1 7 THR MG 4.000 . 6.500 4.943 4.456 5.400 . 0 0 "[ . 1 . 2]" 1
10 1 6 PHE HA 1 9 ASP QB 4.000 . 5.000 2.671 1.934 4.635 . 0 0 "[ . 1 . 2]" 1
11 1 6 PHE HA 1 10 VAL HB 4.000 . 6.000 5.254 2.788 6.022 0.022 20 0 "[ . 1 . 2]" 1
12 1 6 PHE QB 1 7 THR H 4.000 . 6.000 2.792 2.264 3.599 . 0 0 "[ . 1 . 2]" 1
13 1 6 PHE QD 1 10 VAL QG 4.000 . 6.500 2.878 1.880 4.128 . 0 0 "[ . 1 . 2]" 1
14 1 6 PHE QE 1 10 VAL QG 4.000 . 6.500 3.518 2.512 4.411 . 0 0 "[ . 1 . 2]" 1
15 1 7 THR HA 1 10 VAL HB 4.000 . 5.000 4.272 2.930 5.199 0.199 5 0 "[ . 1 . 2]" 1
16 1 7 THR HA 1 10 VAL QG 4.000 . 6.500 2.562 1.879 4.112 . 0 0 "[ . 1 . 2]" 1
17 1 7 THR MG 1 8 SER HA 4.000 . 6.500 4.592 3.303 5.438 . 0 0 "[ . 1 . 2]" 1
18 1 8 SER HA 1 9 ASP H 4.000 . 6.000 3.507 3.447 3.559 . 0 0 "[ . 1 . 2]" 1
19 1 8 SER HA 1 10 VAL QG 4.000 . 6.500 4.139 2.619 4.861 . 0 0 "[ . 1 . 2]" 1
20 1 8 SER QB 1 9 ASP H 4.000 . 6.000 2.868 2.434 3.497 . 0 0 "[ . 1 . 2]" 1
21 1 9 ASP H 1 10 VAL H 4.000 . 6.000 2.616 2.345 2.794 . 0 0 "[ . 1 . 2]" 1
22 1 9 ASP HA 1 12 SER QB 4.000 . 5.000 3.181 2.453 3.992 . 0 0 "[ . 1 . 2]" 1
23 1 9 ASP QB 1 10 VAL H 4.000 . 6.000 2.875 2.536 3.381 . 0 0 "[ . 1 . 2]" 1
24 1 9 ASP QB 1 10 VAL QG 4.000 . 6.500 3.617 2.822 4.297 . 0 0 "[ . 1 . 2]" 1
25 1 10 VAL HA 1 13 TYR QB 4.000 . 5.000 3.751 3.124 4.382 . 0 0 "[ . 1 . 2]" 1
26 1 10 VAL HA 1 13 TYR QD 4.000 . 6.000 2.321 1.862 3.533 . 0 0 "[ . 1 . 2]" 1
27 1 10 VAL HA 1 13 TYR QE 4.000 . 6.000 3.423 2.617 5.037 . 0 0 "[ . 1 . 2]" 1
28 1 10 VAL HA 1 14 LEU QD 4.000 . 6.500 4.207 3.454 4.832 . 0 0 "[ . 1 . 2]" 1
29 1 10 VAL QG 1 13 TYR QB 4.000 . 6.500 4.282 3.959 4.333 . 0 0 "[ . 1 . 2]" 1
30 1 10 VAL QG 1 13 TYR QD 4.000 . 6.500 2.843 2.302 3.381 . 0 0 "[ . 1 . 2]" 1
31 1 10 VAL QG 1 13 TYR QE 4.000 . 6.500 2.177 1.807 3.580 . 0 0 "[ . 1 . 2]" 1
32 1 11 SER HA 1 12 SER H 4.000 . 6.000 3.447 3.427 3.495 . 0 0 "[ . 1 . 2]" 1
33 1 11 SER HA 1 14 LEU QB 4.000 . 5.000 3.576 2.192 4.443 . 0 0 "[ . 1 . 2]" 1
34 1 11 SER QB 1 12 SER H 4.000 . 6.000 3.156 2.935 3.669 . 0 0 "[ . 1 . 2]" 1
35 1 12 SER H 1 13 TYR H 4.000 . 6.000 2.607 2.321 2.832 . 0 0 "[ . 1 . 2]" 1
36 1 12 SER H 1 13 TYR HA 4.000 . 6.000 5.198 4.952 5.390 . 0 0 "[ . 1 . 2]" 1
37 1 12 SER H 1 13 TYR QD 4.000 . 6.000 4.345 3.395 4.780 . 0 0 "[ . 1 . 2]" 1
38 1 13 TYR HA 1 14 LEU QD 4.000 . 6.500 4.807 4.702 4.836 . 0 0 "[ . 1 . 2]" 1
39 1 13 TYR HA 1 14 LEU HG 4.000 . 6.000 5.518 4.734 6.010 0.010 2 0 "[ . 1 . 2]" 1
40 1 13 TYR QD 1 14 LEU QD 4.000 . 6.500 3.088 2.756 4.211 . 0 0 "[ . 1 . 2]" 1
41 1 13 TYR QD 1 14 LEU HG 4.000 . 6.000 3.817 2.769 4.597 . 0 0 "[ . 1 . 2]" 1
42 1 13 TYR QE 1 14 LEU QD 4.000 . 6.500 2.692 2.283 3.837 . 0 0 "[ . 1 . 2]" 1
43 1 13 TYR QE 1 14 LEU HG 4.000 . 6.000 3.743 2.565 4.706 . 0 0 "[ . 1 . 2]" 1
44 1 17 GLN HA 1 18 ALA H 4.000 . 6.000 3.495 3.434 3.573 . 0 0 "[ . 1 . 2]" 1
45 1 17 GLN QB 1 18 ALA H 3.000 . 4.000 2.961 1.943 3.572 . 0 0 "[ . 1 . 2]" 1
46 1 17 GLN QE 1 18 ALA H 4.000 . 6.000 4.264 2.318 5.192 . 0 0 "[ . 1 . 2]" 1
47 1 17 GLN QE 1 21 GLU QG 4.000 . 6.000 4.310 3.302 4.767 . 0 0 "[ . 1 . 2]" 1
48 1 17 GLN QG 1 18 ALA H 4.000 . 6.000 3.756 1.967 4.613 . 0 0 "[ . 1 . 2]" 1
49 1 18 ALA H 1 19 ALA H 4.000 . 6.000 2.793 2.623 3.083 . 0 0 "[ . 1 . 2]" 1
50 1 18 ALA HA 1 19 ALA H 4.000 . 6.000 3.504 3.433 3.572 . 0 0 "[ . 1 . 2]" 1
51 1 18 ALA HA 1 21 GLU QB 4.000 . 5.000 3.362 1.975 4.330 . 0 0 "[ . 1 . 2]" 1
52 1 18 ALA MB 1 21 GLU QB 4.000 . 6.500 4.254 3.177 4.833 . 0 0 "[ . 1 . 2]" 1
53 1 18 ALA MB 1 21 GLU QG 4.000 . 6.500 4.375 3.510 4.823 . 0 0 "[ . 1 . 2]" 1
54 1 19 ALA HA 1 22 PHE QB 4.000 . 5.000 4.253 2.583 4.496 . 0 0 "[ . 1 . 2]" 1
55 1 19 ALA HA 1 22 PHE QD 4.000 . 5.000 3.441 2.439 4.190 . 0 0 "[ . 1 . 2]" 1
56 1 19 ALA HA 1 22 PHE QE 4.000 . 6.000 4.644 2.239 5.373 . 0 0 "[ . 1 . 2]" 1
57 1 19 ALA MB 1 22 PHE QD 4.000 . 5.500 3.543 2.937 4.137 . 0 0 "[ . 1 . 2]" 1
58 1 20 LYS HA 1 21 GLU H 4.000 . 6.000 3.464 3.422 3.579 . 0 0 "[ . 1 . 2]" 1
59 1 20 LYS HA 1 23 ILE HA 4.000 . 6.000 5.455 4.950 5.847 . 0 0 "[ . 1 . 2]" 1
60 1 20 LYS HA 1 23 ILE HB 3.300 . 3.600 3.360 2.442 3.627 0.027 7 0 "[ . 1 . 2]" 1
61 1 21 GLU HA 1 22 PHE H 4.000 . 6.000 3.501 3.445 3.583 . 0 0 "[ . 1 . 2]" 1
62 1 21 GLU HA 1 24 ALA MB 4.000 . 6.500 3.361 2.667 3.818 . 0 0 "[ . 1 . 2]" 1
63 1 21 GLU QB 1 22 PHE H 4.000 . 6.000 3.032 2.418 3.512 . 0 0 "[ . 1 . 2]" 1
64 1 21 GLU QB 1 22 PHE QB 4.000 . 6.000 4.296 3.829 4.822 . 0 0 "[ . 1 . 2]" 1
65 1 21 GLU QG 1 24 ALA MB 4.000 . 6.500 4.531 3.424 4.826 . 0 0 "[ . 1 . 2]" 1
66 1 22 PHE H 1 23 ILE H 4.000 . 6.000 2.661 2.340 3.055 . 0 0 "[ . 1 . 2]" 1
67 1 22 PHE HA 1 23 ILE H 4.000 . 6.000 3.523 3.419 3.554 . 0 0 "[ . 1 . 2]" 1
68 1 22 PHE HA 1 25 TRP QB 4.000 . 5.000 2.953 2.442 3.560 . 0 0 "[ . 1 . 2]" 1
69 1 22 PHE HA 1 25 TRP HE3 3.000 . 3.300 2.734 2.288 3.322 0.022 4 0 "[ . 1 . 2]" 1
70 1 22 PHE HA 1 25 TRP HZ3 4.000 . 6.000 4.531 4.150 5.053 . 0 0 "[ . 1 . 2]" 1
71 1 22 PHE HA 1 26 LEU QD 4.000 . 6.500 4.411 3.783 4.826 . 0 0 "[ . 1 . 2]" 1
72 1 22 PHE QB 1 23 ILE H 4.000 . 6.000 3.350 1.786 3.719 . 0 0 "[ . 1 . 2]" 1
73 1 22 PHE QB 1 23 ILE HA 4.000 . 6.000 4.535 3.930 4.668 . 0 0 "[ . 1 . 2]" 1
74 1 22 PHE QB 1 23 ILE HB 4.000 . 6.000 5.131 3.472 5.386 . 0 0 "[ . 1 . 2]" 1
75 1 22 PHE QB 1 25 TRP HZ3 4.000 . 5.000 2.627 1.929 4.354 . 0 0 "[ . 1 . 2]" 1
76 1 22 PHE QB 1 26 LEU QD 4.000 . 6.500 3.734 3.186 4.346 . 0 0 "[ . 1 . 2]" 1
77 1 22 PHE QD 1 23 ILE H 4.000 . 6.000 2.956 1.764 3.244 . 0 0 "[ . 1 . 2]" 1
78 1 22 PHE QD 1 23 ILE HA 4.000 . 6.000 2.881 2.406 4.132 . 0 0 "[ . 1 . 2]" 1
79 1 22 PHE QD 1 23 ILE HB 4.000 . 6.000 3.990 2.979 4.542 . 0 0 "[ . 1 . 2]" 1
80 1 22 PHE QD 1 23 ILE QG 4.000 . 6.000 4.371 3.329 4.767 . 0 0 "[ . 1 . 2]" 1
81 1 22 PHE QD 1 25 TRP HE3 4.000 . 5.000 2.621 2.056 3.493 . 0 0 "[ . 1 . 2]" 1
82 1 22 PHE QD 1 26 LEU QB 4.000 . 6.000 4.288 3.349 4.864 . 0 0 "[ . 1 . 2]" 1
83 1 22 PHE QD 1 26 LEU QD 4.000 . 6.500 2.189 1.735 4.135 . 0 0 "[ . 1 . 2]" 1
84 1 22 PHE QD 1 26 LEU HG 4.000 . 6.000 3.820 2.659 5.440 . 0 0 "[ . 1 . 2]" 1
85 1 22 PHE QE 1 23 ILE H 4.000 . 6.000 3.907 3.622 4.953 . 0 0 "[ . 1 . 2]" 1
86 1 22 PHE QE 1 23 ILE HA 4.000 . 6.000 3.255 2.937 4.935 . 0 0 "[ . 1 . 2]" 1
87 1 22 PHE QE 1 23 ILE HB 4.000 . 6.000 3.782 3.109 5.467 . 0 0 "[ . 1 . 2]" 1
88 1 22 PHE QE 1 23 ILE QG 4.000 . 6.000 3.728 2.302 4.859 . 0 0 "[ . 1 . 2]" 1
89 1 22 PHE QE 1 25 TRP HZ3 4.000 . 6.000 3.920 2.891 4.790 . 0 0 "[ . 1 . 2]" 1
90 1 22 PHE QE 1 26 LEU QB 4.000 . 6.000 4.685 4.247 4.839 . 0 0 "[ . 1 . 2]" 1
91 1 22 PHE QE 1 26 LEU QD 4.000 . 6.500 2.344 1.830 4.342 . 0 0 "[ . 1 . 2]" 1
92 1 22 PHE QE 1 26 LEU HG 4.000 . 6.000 4.152 3.273 5.352 . 0 0 "[ . 1 . 2]" 1
93 1 23 ILE H 1 24 ALA H 4.000 . 6.000 2.798 2.607 2.920 . 0 0 "[ . 1 . 2]" 1
94 1 23 ILE HA 1 24 ALA HA 4.000 . 6.000 4.756 4.685 4.851 . 0 0 "[ . 1 . 2]" 1
95 1 23 ILE HA 1 26 LEU H 4.000 . 6.000 3.747 3.527 4.093 . 0 0 "[ . 1 . 2]" 1
96 1 23 ILE HA 1 26 LEU HA 4.000 . 6.000 5.963 5.708 6.097 0.097 7 0 "[ . 1 . 2]" 1
97 1 23 ILE HA 1 26 LEU QB 4.000 . 5.000 4.220 3.264 4.585 . 0 0 "[ . 1 . 2]" 1
98 1 23 ILE HA 1 26 LEU QD 4.000 . 6.500 1.835 1.621 2.148 . 0 0 "[ . 1 . 2]" 1
99 1 23 ILE HA 1 26 LEU HG 4.000 . 6.000 3.263 2.388 4.591 . 0 0 "[ . 1 . 2]" 1
100 1 23 ILE HA 1 27 VAL HB 4.000 . 6.000 4.986 3.866 5.689 . 0 0 "[ . 1 . 2]" 1
101 1 23 ILE HA 1 27 VAL QG 4.000 . 6.500 3.682 2.985 4.689 . 0 0 "[ . 1 . 2]" 1
102 1 23 ILE HB 1 24 ALA H 4.000 . 6.000 3.925 3.287 4.106 . 0 0 "[ . 1 . 2]" 1
103 1 23 ILE HB 1 24 ALA HA 4.000 . 6.000 5.564 4.768 5.661 . 0 0 "[ . 1 . 2]" 1
104 1 23 ILE HB 1 24 ALA MB 4.000 . 6.500 5.255 4.513 5.409 . 0 0 "[ . 1 . 2]" 1
105 1 23 ILE HB 1 26 LEU QD 4.000 . 6.500 3.622 3.321 3.898 . 0 0 "[ . 1 . 2]" 1
106 1 23 ILE QG 1 26 LEU QD 4.000 . 6.500 2.265 1.821 2.980 . 0 0 "[ . 1 . 2]" 1
107 1 23 ILE MG 1 24 ALA H 3.000 . 4.000 2.191 1.943 3.352 . 0 0 "[ . 1 . 2]" 1
108 1 24 ALA HA 1 25 TRP H 4.000 . 6.000 3.471 3.429 3.553 . 0 0 "[ . 1 . 2]" 1
109 1 24 ALA HA 1 26 LEU QD 4.000 . 6.500 4.306 3.684 4.835 . 0 0 "[ . 1 . 2]" 1
110 1 24 ALA HA 1 27 VAL HB 4.000 . 5.000 3.199 2.629 4.495 . 0 0 "[ . 1 . 2]" 1
111 1 24 ALA HA 1 27 VAL QG 4.000 . 6.500 3.022 1.865 3.724 . 0 0 "[ . 1 . 2]" 1
112 1 24 ALA HA 1 28 ARG H 4.000 . 6.000 4.215 3.365 5.040 . 0 0 "[ . 1 . 2]" 1
113 1 25 TRP HA 1 26 LEU HA 4.000 . 6.000 4.747 4.604 4.867 . 0 0 "[ . 1 . 2]" 1
114 1 25 TRP HA 1 28 ARG H 4.000 . 5.000 3.664 3.266 4.144 . 0 0 "[ . 1 . 2]" 1
115 1 25 TRP HA 1 28 ARG QB 4.000 . 5.000 3.193 2.363 4.458 . 0 0 "[ . 1 . 2]" 1
116 1 25 TRP HA 1 28 ARG QD 4.000 . 6.000 4.275 2.049 5.348 . 0 0 "[ . 1 . 2]" 1
117 1 25 TRP HA 1 28 ARG QG 4.000 . 6.000 4.510 1.940 5.357 . 0 0 "[ . 1 . 2]" 1
118 1 25 TRP QB 1 26 LEU H 4.000 . 6.000 2.848 2.616 3.100 . 0 0 "[ . 1 . 2]" 1
119 1 25 TRP QB 1 26 LEU QD 4.000 . 6.500 3.796 3.146 4.318 . 0 0 "[ . 1 . 2]" 1
120 1 25 TRP QB 1 28 ARG H 4.000 . 6.000 5.067 4.816 5.350 . 0 0 "[ . 1 . 2]" 1
121 1 25 TRP HD1 1 26 LEU HA 4.000 . 6.000 3.706 3.313 4.285 . 0 0 "[ . 1 . 2]" 1
122 1 25 TRP HD1 1 30 ARG QB 4.000 . 6.000 4.708 3.843 5.345 . 0 0 "[ . 1 . 2]" 1
123 1 25 TRP HE1 1 26 LEU QB 4.000 . 6.000 4.186 3.662 5.455 . 0 0 "[ . 1 . 2]" 1
124 1 25 TRP HE1 1 30 ARG HA 4.000 . 6.000 4.662 2.326 6.025 0.025 3 0 "[ . 1 . 2]" 1
125 1 25 TRP HE1 1 30 ARG QD 4.000 . 6.000 4.373 1.979 5.379 . 0 0 "[ . 1 . 2]" 1
126 1 25 TRP HE3 1 26 LEU HA 4.000 . 6.000 5.271 4.474 5.773 . 0 0 "[ . 1 . 2]" 1
127 1 25 TRP HE3 1 26 LEU QB 4.000 . 6.000 4.206 2.876 5.115 . 0 0 "[ . 1 . 2]" 1
128 1 25 TRP HE3 1 26 LEU QD 4.000 . 6.500 2.838 2.053 3.650 . 0 0 "[ . 1 . 2]" 1
129 1 25 TRP HE3 1 26 LEU HG 4.000 . 6.000 4.310 2.898 6.028 0.028 15 0 "[ . 1 . 2]" 1
130 1 25 TRP HZ2 1 26 LEU H 4.000 . 6.000 5.340 5.006 6.011 0.011 6 0 "[ . 1 . 2]" 1
131 1 25 TRP HZ2 1 26 LEU HA 4.000 . 6.000 4.742 3.924 5.381 . 0 0 "[ . 1 . 2]" 1
132 1 25 TRP HZ2 1 26 LEU QB 4.000 . 6.000 3.878 3.090 5.386 . 0 0 "[ . 1 . 2]" 1
133 1 25 TRP HZ2 1 26 LEU QD 4.000 . 6.500 3.956 2.736 4.974 . 0 0 "[ . 1 . 2]" 1
134 1 25 TRP HZ2 1 26 LEU HG 4.000 . 6.000 5.583 3.683 6.047 0.047 10 0 "[ . 1 . 2]" 1
135 1 25 TRP HZ2 1 30 ARG QB 4.000 . 6.000 5.146 4.191 5.356 . 0 0 "[ . 1 . 2]" 1
136 1 25 TRP HZ2 1 30 ARG QD 4.000 . 6.000 4.321 2.584 5.061 . 0 0 "[ . 1 . 2]" 1
137 1 25 TRP HZ3 1 26 LEU H 4.000 . 6.000 4.647 3.853 5.170 . 0 0 "[ . 1 . 2]" 1
138 1 25 TRP HZ3 1 26 LEU QB 4.000 . 6.000 4.358 2.845 5.477 . 0 0 "[ . 1 . 2]" 1
139 1 25 TRP HZ3 1 26 LEU HG 4.000 . 6.000 4.624 2.727 6.005 0.005 15 0 "[ . 1 . 2]" 1
140 1 26 LEU HA 1 27 VAL H 4.000 . 6.000 3.498 3.418 3.574 . 0 0 "[ . 1 . 2]" 1
141 1 26 LEU HA 1 27 VAL HA 4.000 . 6.000 4.725 4.607 4.823 . 0 0 "[ . 1 . 2]" 1
142 1 26 LEU HA 1 27 VAL HB 4.000 . 6.000 5.787 5.704 5.931 . 0 0 "[ . 1 . 2]" 1
143 1 26 LEU HA 1 27 VAL QG 4.000 . 6.500 4.769 4.668 4.830 . 0 0 "[ . 1 . 2]" 1
144 1 26 LEU HA 1 28 ARG H 4.000 . 6.000 4.176 3.790 4.804 . 0 0 "[ . 1 . 2]" 1
145 1 26 LEU HA 1 30 ARG H 4.000 . 5.000 4.040 2.137 5.013 0.013 9 0 "[ . 1 . 2]" 1
146 1 26 LEU HA 1 30 ARG QD 4.000 . 6.000 3.059 2.112 3.747 . 0 0 "[ . 1 . 2]" 1
147 1 26 LEU QD 1 27 VAL HA 4.000 . 6.500 3.190 2.311 4.839 . 0 0 "[ . 1 . 2]" 1
148 1 26 LEU QD 1 27 VAL HB 4.000 . 6.500 3.358 2.084 4.826 . 0 0 "[ . 1 . 2]" 1
149 1 26 LEU QD 1 27 VAL QG 4.000 . 6.500 2.263 1.656 3.602 . 0 0 "[ . 1 . 2]" 1
150 1 26 LEU QD 1 30 ARG QD 4.000 . 6.500 3.014 1.926 4.297 . 0 0 "[ . 1 . 2]" 1
151 1 27 VAL H 1 28 ARG H 4.000 . 6.000 2.547 2.271 2.915 . 0 0 "[ . 1 . 2]" 1
152 1 27 VAL HA 1 28 ARG H 4.000 . 6.000 3.489 3.435 3.569 . 0 0 "[ . 1 . 2]" 1
153 1 27 VAL HA 1 30 ARG QB 4.000 . 5.000 4.316 3.519 4.505 . 0 0 "[ . 1 . 2]" 1
154 1 27 VAL HA 1 30 ARG QD 4.000 . 6.000 5.101 4.261 5.367 . 0 0 "[ . 1 . 2]" 1
155 1 27 VAL HB 1 28 ARG H 4.000 . 6.000 3.194 2.326 4.054 . 0 0 "[ . 1 . 2]" 1
156 1 27 VAL QG 1 28 ARG H 4.000 . 6.500 3.022 1.953 3.449 . 0 0 "[ . 1 . 2]" 1
157 1 27 VAL QG 1 28 ARG HA 4.000 . 6.500 3.417 3.030 3.761 . 0 0 "[ . 1 . 2]" 1
158 1 28 ARG H 1 29 GLY H 4.000 . 6.000 3.042 2.413 4.385 . 0 0 "[ . 1 . 2]" 1
159 1 28 ARG H 1 29 GLY QA 4.000 . 6.000 4.593 4.250 4.937 . 0 0 "[ . 1 . 2]" 1
160 1 28 ARG HA 1 29 GLY H 4.000 . 6.000 3.086 2.140 3.574 . 0 0 "[ . 1 . 2]" 1
161 1 29 GLY QA 1 30 ARG H 4.000 . 6.000 2.377 2.119 2.771 . 0 0 "[ . 1 . 2]" 1
162 1 29 GLY QA 1 30 ARG QB 4.000 . 6.000 4.035 3.739 4.489 . 0 0 "[ . 1 . 2]" 1
163 1 30 ARG HA 1 31 GLY H 4.000 . 6.000 2.759 2.143 3.573 . 0 0 "[ . 1 . 2]" 1
164 1 30 ARG QB 1 31 GLY QA 4.000 . 6.000 3.999 3.436 4.379 . 0 0 "[ . 1 . 2]" 1
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