NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655918 |
6xcr   |
30760 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xcr
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 171
_Distance_constraint_stats_list.Viol_count 161
_Distance_constraint_stats_list.Viol_total 94.507
_Distance_constraint_stats_list.Viol_max 0.182
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0294
_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 MET 0.540 0.107 8 0 "[ . 1 . 2]"
1 2 ILE 1.035 0.182 7 0 "[ . 1 . 2]"
1 3 SER 0.030 0.021 12 0 "[ . 1 . 2]"
1 4 ASP 0.062 0.054 4 0 "[ . 1 . 2]"
1 5 GLU 0.076 0.020 4 0 "[ . 1 . 2]"
1 6 GLN 0.203 0.054 4 0 "[ . 1 . 2]"
1 7 LEU 0.173 0.034 16 0 "[ . 1 . 2]"
1 8 ASN 0.122 0.046 16 0 "[ . 1 . 2]"
1 9 SER 0.047 0.047 18 0 "[ . 1 . 2]"
1 10 LEU 0.055 0.047 18 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ILE 0.510 0.059 14 0 "[ . 1 . 2]"
1 13 THR 0.034 0.023 5 0 "[ . 1 . 2]"
1 14 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLY 0.020 0.020 17 0 "[ . 1 . 2]"
1 16 ILE 0.774 0.069 18 0 "[ . 1 . 2]"
1 17 VAL 0.930 0.153 17 0 "[ . 1 . 2]"
1 18 MET 0.612 0.114 17 0 "[ . 1 . 2]"
1 19 MET 0.296 0.114 17 0 "[ . 1 . 2]"
1 20 THR 0.242 0.063 18 0 "[ . 1 . 2]"
1 21 LEU 1.106 0.081 4 0 "[ . 1 . 2]"
1 22 ILE 0.176 0.063 18 0 "[ . 1 . 2]"
1 23 VAL 0.001 0.001 9 0 "[ . 1 . 2]"
1 24 ILE 1.106 0.081 4 0 "[ . 1 . 2]"
1 25 TYR 0.001 0.001 9 0 "[ . 1 . 2]"
1 26 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ALA 0.007 0.004 16 0 "[ . 1 . 2]"
1 28 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ASP 0.015 0.008 15 0 "[ . 1 . 2]"
1 30 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 MET 0.008 0.008 15 0 "[ . 1 . 2]"
1 33 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ARG 0.126 0.126 13 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 MET H1 1 1 MET QB . . 3.400 2.656 2.221 3.462 0.062 19 0 "[ . 1 . 2]" 1
2 1 1 MET H1 1 1 MET QG . . 3.880 2.823 1.959 3.929 0.049 12 0 "[ . 1 . 2]" 1
3 1 1 MET H1 1 2 ILE H . . 3.580 2.487 1.912 3.173 . 0 0 "[ . 1 . 2]" 1
4 1 1 MET H1 1 2 ILE MG . . 4.330 3.832 2.907 4.352 0.022 19 0 "[ . 1 . 2]" 1
5 1 1 MET QB 1 2 ILE H . . 3.700 2.977 2.173 3.807 0.107 8 0 "[ . 1 . 2]" 1
6 1 1 MET QG 1 2 ILE H . . 4.410 3.285 1.939 4.452 0.042 5 0 "[ . 1 . 2]" 1
7 1 2 ILE H 1 2 ILE HB . . 3.670 3.012 2.441 3.644 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE H 1 2 ILE MD . . 4.070 3.959 3.670 4.252 0.182 7 0 "[ . 1 . 2]" 1
9 1 2 ILE H 1 2 ILE QG . . 4.190 3.262 2.014 4.080 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE H 1 2 ILE MG . . 3.790 2.179 1.917 2.655 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE H 1 3 SER H . . 4.680 4.578 4.488 4.638 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HA 1 3 SER H . . 3.560 2.262 2.139 2.397 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE HB 1 3 SER H . . 4.270 3.458 2.391 4.248 . 0 0 "[ . 1 . 2]" 1
14 1 2 ILE MD 1 3 SER H . . 4.170 3.131 1.934 4.170 . 13 0 "[ . 1 . 2]" 1
15 1 2 ILE MD 1 6 GLN H . . 4.540 4.060 3.663 4.570 0.030 16 0 "[ . 1 . 2]" 1
16 1 2 ILE MD 1 7 LEU H . . 3.620 2.503 2.200 2.857 . 0 0 "[ . 1 . 2]" 1
17 1 2 ILE MD 1 8 ASN H . . 4.550 4.530 4.366 4.596 0.046 16 0 "[ . 1 . 2]" 1
18 1 2 ILE MD 1 10 LEU H . . 4.830 4.676 4.115 4.834 0.004 4 0 "[ . 1 . 2]" 1
19 1 3 SER H 1 3 SER QB . . 3.700 2.446 2.204 3.099 . 0 0 "[ . 1 . 2]" 1
20 1 3 SER H 1 6 GLN QB . . 4.340 2.418 1.925 3.447 . 0 0 "[ . 1 . 2]" 1
21 1 3 SER H 1 6 GLN QG . . 4.080 3.115 2.533 4.023 . 0 0 "[ . 1 . 2]" 1
22 1 3 SER H 1 7 LEU QB . . 5.200 4.553 3.971 5.221 0.021 12 0 "[ . 1 . 2]" 1
23 1 3 SER QB 1 4 ASP H . . 4.200 2.602 2.069 3.209 . 0 0 "[ . 1 . 2]" 1
24 1 3 SER QB 1 6 GLN H . . 4.240 2.619 2.395 3.439 . 0 0 "[ . 1 . 2]" 1
25 1 4 ASP H 1 6 GLN H . . 4.360 4.162 4.060 4.368 0.008 12 0 "[ . 1 . 2]" 1
26 1 4 ASP H 1 7 LEU QB . . 4.950 4.729 4.579 4.921 . 0 0 "[ . 1 . 2]" 1
27 1 4 ASP HA 1 7 LEU H . . 4.080 3.593 3.319 3.882 . 0 0 "[ . 1 . 2]" 1
28 1 4 ASP QB 1 5 GLU H . . 4.070 2.574 2.458 3.162 . 0 0 "[ . 1 . 2]" 1
29 1 4 ASP QB 1 6 GLN H . . 4.860 4.733 4.632 4.914 0.054 4 0 "[ . 1 . 2]" 1
30 1 5 GLU H 1 5 GLU QB . . 3.440 2.557 2.448 2.584 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLU H 1 5 GLU QG . . 3.960 1.994 1.933 2.307 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLU H 1 6 GLN H . . 3.880 2.695 2.601 2.806 . 0 0 "[ . 1 . 2]" 1
33 1 5 GLU H 1 7 LEU QB . . 5.060 4.969 4.834 5.062 0.002 8 0 "[ . 1 . 2]" 1
34 1 5 GLU HA 1 8 ASN H . . 4.250 3.816 3.672 3.922 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLU QB 1 8 ASN H . . 5.500 5.239 5.072 5.330 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLU QG 1 6 GLN H . . 3.590 1.957 1.892 2.043 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLU QG 1 7 LEU H . . 4.270 4.264 4.180 4.290 0.020 4 0 "[ . 1 . 2]" 1
38 1 6 GLN H 1 6 GLN QB . . 3.470 2.405 2.241 2.557 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLN H 1 6 GLN QG . . 3.990 2.795 2.036 4.000 0.010 9 0 "[ . 1 . 2]" 1
40 1 6 GLN H 1 7 LEU H . . 3.560 2.653 2.552 2.749 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLN H 1 7 LEU QB . . 4.480 4.363 4.284 4.413 . 0 0 "[ . 1 . 2]" 1
42 1 6 GLN QB 1 7 LEU H . . 3.890 2.477 2.278 2.632 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLN QB 1 8 ASN H . . 5.500 4.837 4.521 5.029 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLN QG 1 7 LEU H . . 3.920 3.757 3.392 3.954 0.034 16 0 "[ . 1 . 2]" 1
45 1 7 LEU H 1 7 LEU QB . . 3.080 2.185 2.135 2.232 . 0 0 "[ . 1 . 2]" 1
46 1 7 LEU H 1 9 SER H . . 4.630 4.244 4.055 4.404 . 0 0 "[ . 1 . 2]" 1
47 1 7 LEU QB 1 8 ASN H . . 3.440 2.337 2.256 2.562 . 0 0 "[ . 1 . 2]" 1
48 1 7 LEU QD 1 8 ASN H . . 4.270 3.338 2.931 3.937 . 0 0 "[ . 1 . 2]" 1
49 1 8 ASN H 1 8 ASN QB . . 3.460 2.252 2.162 2.401 . 0 0 "[ . 1 . 2]" 1
50 1 8 ASN H 1 9 SER H . . 3.550 2.764 2.584 2.836 . 0 0 "[ . 1 . 2]" 1
51 1 8 ASN H 1 10 LEU H . . 4.710 4.289 4.224 4.348 . 0 0 "[ . 1 . 2]" 1
52 1 8 ASN H 1 11 ALA H . . 5.210 4.655 4.525 4.713 . 0 0 "[ . 1 . 2]" 1
53 1 8 ASN H 1 11 ALA MB . . 4.670 4.490 4.294 4.641 . 0 0 "[ . 1 . 2]" 1
54 1 8 ASN QB 1 9 SER H . . 3.880 2.425 2.370 2.564 . 0 0 "[ . 1 . 2]" 1
55 1 9 SER H 1 9 SER QB . . 3.660 2.270 2.153 2.416 . 0 0 "[ . 1 . 2]" 1
56 1 9 SER H 1 10 LEU H . . 3.750 2.809 2.742 2.862 . 0 0 "[ . 1 . 2]" 1
57 1 9 SER H 1 10 LEU QB . . 4.680 4.535 4.441 4.727 0.047 18 0 "[ . 1 . 2]" 1
58 1 9 SER H 1 11 ALA H . . 4.270 4.054 3.903 4.127 . 0 0 "[ . 1 . 2]" 1
59 1 9 SER HA 1 13 THR H . . 5.020 4.082 3.981 4.139 . 0 0 "[ . 1 . 2]" 1
60 1 9 SER QB 1 10 LEU H . . 3.680 2.656 2.395 3.290 . 0 0 "[ . 1 . 2]" 1
61 1 10 LEU H 1 10 LEU QB . . 3.550 2.144 2.023 2.297 . 0 0 "[ . 1 . 2]" 1
62 1 10 LEU H 1 10 LEU HG . . 4.350 3.842 2.556 4.350 0.000 1 0 "[ . 1 . 2]" 1
63 1 10 LEU H 1 11 ALA H . . 3.970 2.629 2.538 2.645 . 0 0 "[ . 1 . 2]" 1
64 1 10 LEU H 1 12 ILE H . . 5.010 4.536 4.514 4.547 . 0 0 "[ . 1 . 2]" 1
65 1 10 LEU H 1 13 THR H . . 5.340 4.732 4.674 4.784 . 0 0 "[ . 1 . 2]" 1
66 1 10 LEU HA 1 13 THR H . . 4.170 3.544 3.491 3.678 . 0 0 "[ . 1 . 2]" 1
67 1 10 LEU QB 1 11 ALA H . . 3.880 2.776 2.592 3.461 . 0 0 "[ . 1 . 2]" 1
68 1 11 ALA H 1 11 ALA MB . . 3.140 2.179 2.024 2.241 . 0 0 "[ . 1 . 2]" 1
69 1 11 ALA H 1 12 ILE H . . 3.920 2.812 2.741 2.884 . 0 0 "[ . 1 . 2]" 1
70 1 11 ALA H 1 14 PHE QB . . 5.500 5.173 4.960 5.353 . 0 0 "[ . 1 . 2]" 1
71 1 11 ALA MB 1 12 ILE H . . 3.730 2.324 2.231 2.459 . 0 0 "[ . 1 . 2]" 1
72 1 11 ALA MB 1 13 THR H . . 4.630 4.309 4.271 4.363 . 0 0 "[ . 1 . 2]" 1
73 1 12 ILE H 1 12 ILE MD . . 3.920 3.525 3.483 3.593 . 0 0 "[ . 1 . 2]" 1
74 1 12 ILE H 1 12 ILE QG . . 3.350 1.932 1.909 2.038 . 0 0 "[ . 1 . 2]" 1
75 1 12 ILE H 1 13 THR H . . 4.350 2.644 2.579 2.710 . 0 0 "[ . 1 . 2]" 1
76 1 12 ILE HA 1 16 ILE H . . 3.980 3.761 3.580 3.890 . 0 0 "[ . 1 . 2]" 1
77 1 12 ILE HB 1 16 ILE H . . 4.650 4.676 4.652 4.709 0.059 14 0 "[ . 1 . 2]" 1
78 1 12 ILE MD 1 13 THR H . . 3.940 3.723 2.322 3.845 . 0 0 "[ . 1 . 2]" 1
79 1 12 ILE QG 1 13 THR H . . 3.860 2.090 1.936 2.149 . 0 0 "[ . 1 . 2]" 1
80 1 13 THR H 1 13 THR HB . . 3.890 2.677 2.437 3.605 . 0 0 "[ . 1 . 2]" 1
81 1 13 THR H 1 13 THR MG . . 4.360 3.571 2.441 3.765 . 0 0 "[ . 1 . 2]" 1
82 1 13 THR H 1 14 PHE H . . 4.000 2.874 2.793 2.985 . 0 0 "[ . 1 . 2]" 1
83 1 13 THR H 1 14 PHE QB . . 4.910 4.586 4.507 4.728 . 0 0 "[ . 1 . 2]" 1
84 1 13 THR H 1 16 ILE H . . 5.500 4.772 4.684 4.958 . 0 0 "[ . 1 . 2]" 1
85 1 13 THR HA 1 16 ILE H . . 4.170 3.872 3.681 4.027 . 0 0 "[ . 1 . 2]" 1
86 1 13 THR HB 1 14 PHE H . . 4.320 2.389 2.160 3.273 . 0 0 "[ . 1 . 2]" 1
87 1 13 THR MG 1 14 PHE H . . 4.160 3.161 2.862 3.870 . 0 0 "[ . 1 . 2]" 1
88 1 13 THR MG 1 16 ILE H . . 5.330 5.071 4.835 5.353 0.023 5 0 "[ . 1 . 2]" 1
89 1 14 PHE H 1 14 PHE QB . . 3.330 2.189 2.081 2.248 . 0 0 "[ . 1 . 2]" 1
90 1 14 PHE H 1 15 GLY H . . 3.990 2.680 2.597 2.759 . 0 0 "[ . 1 . 2]" 1
91 1 14 PHE H 1 16 ILE H . . 4.690 4.522 4.125 4.648 . 0 0 "[ . 1 . 2]" 1
92 1 14 PHE HA 1 17 VAL H . . 4.100 3.816 3.459 4.032 . 0 0 "[ . 1 . 2]" 1
93 1 14 PHE QB 1 15 GLY H . . 3.720 2.684 2.508 2.806 . 0 0 "[ . 1 . 2]" 1
94 1 14 PHE QB 1 16 ILE H . . 5.500 4.989 4.712 5.071 . 0 0 "[ . 1 . 2]" 1
95 1 14 PHE QB 1 17 VAL H . . 5.500 5.279 4.823 5.471 . 0 0 "[ . 1 . 2]" 1
96 1 15 GLY H 1 16 ILE H . . 3.900 2.823 2.653 2.932 . 0 0 "[ . 1 . 2]" 1
97 1 15 GLY H 1 16 ILE HB . . 5.140 4.968 4.795 5.097 . 0 0 "[ . 1 . 2]" 1
98 1 15 GLY QA 1 17 VAL H . . 4.510 4.336 3.991 4.530 0.020 17 0 "[ . 1 . 2]" 1
99 1 16 ILE H 1 16 ILE HB . . 4.160 2.488 2.318 2.549 . 0 0 "[ . 1 . 2]" 1
100 1 16 ILE H 1 16 ILE MD . . 3.650 3.187 2.027 3.657 0.007 17 0 "[ . 1 . 2]" 1
101 1 16 ILE H 1 16 ILE QG . . 3.940 2.271 2.062 3.318 . 0 0 "[ . 1 . 2]" 1
102 1 16 ILE MD 1 17 VAL H . . 4.570 4.312 3.956 4.639 0.069 18 0 "[ . 1 . 2]" 1
103 1 17 VAL H 1 17 VAL HB . . 3.460 2.640 2.401 3.613 0.153 17 0 "[ . 1 . 2]" 1
104 1 17 VAL H 1 17 VAL QG . . 3.460 2.109 1.890 2.280 . 0 0 "[ . 1 . 2]" 1
105 1 17 VAL HB 1 18 MET H . . 3.790 2.720 2.323 3.900 0.110 9 0 "[ . 1 . 2]" 1
106 1 17 VAL QG 1 20 THR H . . 4.610 4.497 4.191 4.645 0.035 17 0 "[ . 1 . 2]" 1
107 1 18 MET QB 1 19 MET H . . 3.810 2.491 2.341 3.440 . 0 0 "[ . 1 . 2]" 1
108 1 18 MET QG 1 19 MET H . . 3.970 3.552 2.027 4.084 0.114 17 0 "[ . 1 . 2]" 1
109 1 19 MET H 1 20 THR H . . 3.690 2.807 2.664 2.839 . 0 0 "[ . 1 . 2]" 1
110 1 19 MET H 1 22 ILE H . . 4.920 4.789 4.738 4.831 . 0 0 "[ . 1 . 2]" 1
111 1 19 MET H 1 22 ILE MD . . 4.150 3.549 3.387 3.777 . 0 0 "[ . 1 . 2]" 1
112 1 19 MET QB 1 22 ILE H . . 5.150 4.993 4.780 5.149 . 0 0 "[ . 1 . 2]" 1
113 1 20 THR H 1 20 THR MG . . 3.960 3.669 3.180 3.767 . 0 0 "[ . 1 . 2]" 1
114 1 20 THR H 1 21 LEU H . . 4.150 2.762 2.657 2.888 . 0 0 "[ . 1 . 2]" 1
115 1 20 THR H 1 22 ILE MD . . 4.750 4.669 4.538 4.813 0.063 18 0 "[ . 1 . 2]" 1
116 1 20 THR HA 1 22 ILE H . . 4.370 4.313 4.166 4.385 0.015 15 0 "[ . 1 . 2]" 1
117 1 20 THR HB 1 21 LEU H . . 3.860 2.486 2.159 2.904 . 0 0 "[ . 1 . 2]" 1
118 1 20 THR HB 1 22 ILE H . . 4.970 4.896 4.602 4.996 0.026 12 0 "[ . 1 . 2]" 1
119 1 21 LEU H 1 21 LEU QD . . 3.810 3.286 2.116 3.746 . 0 0 "[ . 1 . 2]" 1
120 1 21 LEU H 1 22 ILE H . . 4.610 2.719 2.596 2.825 . 0 0 "[ . 1 . 2]" 1
121 1 21 LEU H 1 24 ILE H . . 4.660 4.710 4.673 4.741 0.081 4 0 "[ . 1 . 2]" 1
122 1 21 LEU HA 1 23 VAL H . . 5.050 4.640 4.427 4.864 . 0 0 "[ . 1 . 2]" 1
123 1 21 LEU QD 1 22 ILE H . . 4.310 3.731 2.952 4.092 . 0 0 "[ . 1 . 2]" 1
124 1 21 LEU QD 1 24 ILE H . . 4.610 4.477 4.129 4.690 0.080 11 0 "[ . 1 . 2]" 1
125 1 22 ILE H 1 22 ILE HB . . 3.870 2.502 2.410 2.524 . 0 0 "[ . 1 . 2]" 1
126 1 22 ILE H 1 22 ILE MD . . 4.060 3.131 3.086 3.304 . 0 0 "[ . 1 . 2]" 1
127 1 22 ILE H 1 22 ILE MG . . 3.960 3.761 3.739 3.765 . 0 0 "[ . 1 . 2]" 1
128 1 22 ILE HA 1 25 TYR H . . 4.240 3.698 3.485 3.874 . 0 0 "[ . 1 . 2]" 1
129 1 22 ILE HB 1 23 VAL H . . 3.680 2.494 2.344 2.640 . 0 0 "[ . 1 . 2]" 1
130 1 22 ILE MD 1 23 VAL H . . 4.430 4.180 3.998 4.398 . 0 0 "[ . 1 . 2]" 1
131 1 23 VAL H 1 23 VAL QG . . 3.670 2.113 1.820 2.311 . 0 0 "[ . 1 . 2]" 1
132 1 23 VAL H 1 24 ILE HB . . 4.930 4.825 4.784 4.883 . 0 0 "[ . 1 . 2]" 1
133 1 23 VAL H 1 25 TYR H . . 4.500 4.271 4.080 4.501 0.001 9 0 "[ . 1 . 2]" 1
134 1 24 ILE H 1 24 ILE HB . . 4.070 2.463 2.393 2.515 . 0 0 "[ . 1 . 2]" 1
135 1 24 ILE H 1 24 ILE MD . . 3.980 3.337 3.100 3.652 . 0 0 "[ . 1 . 2]" 1
136 1 24 ILE H 1 25 TYR H . . 4.190 2.627 2.501 2.712 . 0 0 "[ . 1 . 2]" 1
137 1 24 ILE MG 1 25 TYR H . . 3.690 3.247 2.934 3.450 . 0 0 "[ . 1 . 2]" 1
138 1 26 HIS H 1 27 ALA H . . 4.070 2.597 2.555 2.735 . 0 0 "[ . 1 . 2]" 1
139 1 26 HIS QB 1 27 ALA H . . 4.360 2.587 2.373 2.719 . 0 0 "[ . 1 . 2]" 1
140 1 27 ALA H 1 27 ALA MB . . 3.390 2.211 2.135 2.235 . 0 0 "[ . 1 . 2]" 1
141 1 27 ALA H 1 28 VAL H . . 4.000 2.807 2.739 2.876 . 0 0 "[ . 1 . 2]" 1
142 1 27 ALA H 1 28 VAL QG . . 4.450 3.914 3.523 4.305 . 0 0 "[ . 1 . 2]" 1
143 1 27 ALA H 1 29 ASP H . . 4.050 3.974 3.886 4.054 0.004 16 0 "[ . 1 . 2]" 1
144 1 27 ALA H 1 30 SER H . . 4.900 4.674 4.505 4.886 . 0 0 "[ . 1 . 2]" 1
145 1 27 ALA MB 1 28 VAL H . . 4.080 2.366 2.268 2.493 . 0 0 "[ . 1 . 2]" 1
146 1 28 VAL H 1 28 VAL HB . . 3.990 2.826 2.502 3.619 . 0 0 "[ . 1 . 2]" 1
147 1 28 VAL H 1 28 VAL QG . . 3.800 2.013 1.833 2.309 . 0 0 "[ . 1 . 2]" 1
148 1 28 VAL H 1 29 ASP H . . 4.930 2.587 2.494 2.737 . 0 0 "[ . 1 . 2]" 1
149 1 28 VAL HB 1 29 ASP H . . 4.000 3.405 2.615 3.978 . 0 0 "[ . 1 . 2]" 1
150 1 28 VAL QG 1 29 ASP H . . 3.670 2.550 2.016 3.292 . 0 0 "[ . 1 . 2]" 1
151 1 29 ASP H 1 29 ASP QB . . 3.820 2.241 2.197 2.287 . 0 0 "[ . 1 . 2]" 1
152 1 29 ASP H 1 30 SER H . . 4.510 2.645 2.530 2.813 . 0 0 "[ . 1 . 2]" 1
153 1 29 ASP H 1 31 THR H . . 4.930 4.178 3.978 4.391 . 0 0 "[ . 1 . 2]" 1
154 1 29 ASP H 1 32 MET H . . 5.090 4.692 4.547 4.947 . 0 0 "[ . 1 . 2]" 1
155 1 29 ASP H 1 32 MET QB . . 5.470 4.824 4.459 5.478 0.008 15 0 "[ . 1 . 2]" 1
156 1 29 ASP QB 1 30 SER H . . 4.400 2.635 2.375 2.747 . 0 0 "[ . 1 . 2]" 1
157 1 30 SER H 1 30 SER QB . . 3.760 2.321 2.164 2.612 . 0 0 "[ . 1 . 2]" 1
158 1 30 SER H 1 31 THR H . . 3.880 2.554 2.394 2.677 . 0 0 "[ . 1 . 2]" 1
159 1 30 SER QB 1 31 THR H . . 3.950 2.632 2.325 3.441 . 0 0 "[ . 1 . 2]" 1
160 1 31 THR H 1 32 MET H . . 4.240 2.669 2.454 2.800 . 0 0 "[ . 1 . 2]" 1
161 1 31 THR HB 1 32 MET H . . 4.180 3.082 2.642 3.999 . 0 0 "[ . 1 . 2]" 1
162 1 32 MET H 1 32 MET QB . . 3.710 2.254 2.104 2.544 . 0 0 "[ . 1 . 2]" 1
163 1 32 MET H 1 32 MET QG . . 4.050 3.697 2.229 4.051 0.001 1 0 "[ . 1 . 2]" 1
164 1 32 MET H 1 33 SER H . . 4.480 2.584 2.433 2.826 . 0 0 "[ . 1 . 2]" 1
165 1 33 SER H 1 33 SER QB . . 3.780 2.526 2.066 3.307 . 0 0 "[ . 1 . 2]" 1
166 1 34 PRO QB 1 35 LYS H . . 4.070 2.941 2.264 3.697 . 0 0 "[ . 1 . 2]" 1
167 1 35 LYS H 1 35 LYS QD . . 3.890 3.437 1.925 3.889 . 0 0 "[ . 1 . 2]" 1
168 1 35 LYS H 1 35 LYS QG . . 3.590 2.449 1.941 3.552 . 0 0 "[ . 1 . 2]" 1
169 1 36 ASN QB 1 37 ARG H . . 4.780 2.971 2.118 3.856 . 0 0 "[ . 1 . 2]" 1
170 1 37 ARG H 1 37 ARG QB . . 3.450 2.731 2.232 3.228 . 0 0 "[ . 1 . 2]" 1
171 1 37 ARG H 1 37 ARG QG . . 3.520 2.465 1.963 3.646 0.126 13 0 "[ . 1 . 2]" 1
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