NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
610300 |
2n90   |
25872 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n90
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 137
_Distance_constraint_stats_list.Viol_count 144
_Distance_constraint_stats_list.Viol_total 281.210
_Distance_constraint_stats_list.Viol_max 0.901
_Distance_constraint_stats_list.Viol_rms 0.0876
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0205
_Distance_constraint_stats_list.Viol_average_violations_only 0.1953
_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 5 GLU 0.006 0.006 9 0 "[ . 1]"
1 6 THR 0.006 0.006 9 0 "[ . 1]"
1 8 PHE 0.036 0.010 5 0 "[ . 1]"
1 9 GLY 0.036 0.010 5 0 "[ . 1]"
1 10 VAL 2.291 0.290 3 0 "[ . 1]"
1 11 SER 2.291 0.290 3 0 "[ . 1]"
1 12 VAL 0.000 0.000 . 0 "[ . 1]"
1 13 ALA 2.093 0.204 5 0 "[ . 1]"
1 14 VAL 0.822 0.085 2 0 "[ . 1]"
1 15 GLY 0.067 0.019 8 0 "[ . 1]"
1 16 LEU 1.843 0.204 5 0 "[ . 1]"
1 17 ALA 0.505 0.085 2 0 "[ . 1]"
1 18 VAL 2.292 0.270 4 0 "[ . 1]"
1 19 PHE 2.292 0.270 4 0 "[ . 1]"
1 20 ALA 0.000 0.000 . 0 "[ . 1]"
1 21 CYS 0.000 0.000 . 0 "[ . 1]"
1 22 LEU 0.000 0.000 . 0 "[ . 1]"
1 23 PHE 2.997 0.348 8 0 "[ . 1]"
1 24 LEU 3.957 0.348 8 0 "[ . 1]"
1 25 SER 0.961 0.113 1 0 "[ . 1]"
1 26 THR 4.812 0.571 7 4 "[ *-*. + 1]"
1 27 LEU 0.746 0.179 5 0 "[ . 1]"
1 28 LEU 0.657 0.175 8 0 "[ . 1]"
1 29 LEU 10.643 0.901 4 7 "[ *-+.****1]"
1 30 VAL 4.980 0.658 1 3 "[+ . *-]"
1 31 LEU 6.031 0.658 1 3 "[+ . *-]"
1 32 ASN 0.000 0.000 . 0 "[ . 1]"
1 33 LYS 5.829 0.901 4 6 "[ *+.***-1]"
1 34 ALA 0.021 0.021 7 0 "[ . 1]"
1 35 GLY 0.021 0.021 7 0 "[ . 1]"
1 36 ARG 0.000 0.000 . 0 "[ . 1]"
1 37 ARG 0.000 0.000 . 0 "[ . 1]"
1 39 LYS 0.000 0.000 . 0 "[ . 1]"
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 30 VAL MG1 1 31 LEU H . . 3.260 3.063 2.886 3.178 . 0 0 "[ . 1]" 1
2 1 30 VAL MG2 1 31 LEU H . . 3.330 3.807 3.707 3.988 0.658 1 3 "[+ . *-]" 1
3 1 30 VAL HB 1 31 LEU H . . 3.480 2.380 2.239 2.599 . 0 0 "[ . 1]" 1
4 1 20 ALA HA 1 23 PHE H . . 3.660 3.379 3.366 3.387 . 0 0 "[ . 1]" 1
5 1 17 ALA HA 1 20 ALA H . . 3.890 3.637 3.580 3.653 . 0 0 "[ . 1]" 1
6 1 21 CYS HA 1 24 LEU H . . 3.950 3.722 3.692 3.774 . 0 0 "[ . 1]" 1
7 1 23 PHE HA 1 27 LEU H . . 4.670 4.188 4.131 4.210 . 0 0 "[ . 1]" 1
8 1 26 THR HB 1 27 LEU H . . 3.740 2.440 2.299 2.504 . 0 0 "[ . 1]" 1
9 1 27 LEU H 1 27 LEU MD2 . . 5.010 3.531 3.469 3.561 . 0 0 "[ . 1]" 1
10 1 26 THR MG 1 29 LEU H . . 4.280 4.761 4.651 4.851 0.571 7 4 "[ *-*. + 1]" 1
11 1 29 LEU HB2 1 30 VAL H . . 3.830 2.731 2.579 2.957 . 0 0 "[ . 1]" 1
12 1 29 LEU HB3 1 30 VAL H . . 3.450 3.250 3.017 3.550 0.100 6 0 "[ . 1]" 1
13 1 24 LEU HA 1 25 SER H . . 3.390 3.486 3.468 3.503 0.113 1 0 "[ . 1]" 1
14 1 5 GLU H 1 6 THR H . . 3.390 2.818 1.897 3.396 0.006 9 0 "[ . 1]" 1
15 1 6 THR H 1 6 THR MG . . 4.170 3.514 2.725 3.914 . 0 0 "[ . 1]" 1
16 1 28 LEU HA 1 31 LEU H . . 3.760 3.770 3.467 3.935 0.175 8 0 "[ . 1]" 1
17 1 31 LEU H 1 31 LEU HG . . 3.190 2.516 2.082 2.880 . 0 0 "[ . 1]" 1
18 1 27 LEU HA 1 31 LEU H . . 4.030 4.067 3.874 4.209 0.179 5 0 "[ . 1]" 1
19 1 31 LEU H 1 32 ASN H . . 3.570 2.745 2.610 2.920 . 0 0 "[ . 1]" 1
20 1 30 VAL H 1 31 LEU H . . 3.300 2.830 2.606 2.941 . 0 0 "[ . 1]" 1
21 1 34 ALA H 1 34 ALA MB . . 3.250 2.668 2.033 2.873 . 0 0 "[ . 1]" 1
22 1 23 PHE H 1 23 PHE HB2 . . 3.110 2.477 2.472 2.485 . 0 0 "[ . 1]" 1
23 1 23 PHE H 1 24 LEU H . . 3.410 2.794 2.748 2.830 . 0 0 "[ . 1]" 1
24 1 23 PHE H 1 23 PHE HB3 . . 3.160 2.583 2.576 2.588 . 0 0 "[ . 1]" 1
25 1 8 PHE H 1 9 GLY H . . 3.760 3.479 2.252 3.770 0.010 5 0 "[ . 1]" 1
26 1 8 PHE QB 1 9 GLY H . . 3.630 3.546 2.825 3.634 0.004 2 0 "[ . 1]" 1
27 1 34 ALA H 1 35 GLY H . . 3.700 3.303 2.717 3.721 0.021 7 0 "[ . 1]" 1
28 1 29 LEU H 1 29 LEU HG . . 3.620 2.896 2.772 2.994 . 0 0 "[ . 1]" 1
29 1 29 LEU H 1 29 LEU HB2 . . 3.520 2.197 2.168 2.238 . 0 0 "[ . 1]" 1
30 1 29 LEU H 1 29 LEU HB3 . . 3.520 3.502 3.483 3.525 0.005 7 0 "[ . 1]" 1
31 1 26 THR HA 1 29 LEU H . . 4.330 3.674 3.565 3.762 . 0 0 "[ . 1]" 1
32 1 29 LEU H 1 30 VAL H . . 3.320 2.695 2.575 2.792 . 0 0 "[ . 1]" 1
33 1 17 ALA MB 1 18 VAL H . . 3.050 2.368 2.353 2.379 . 0 0 "[ . 1]" 1
34 1 18 VAL H 1 18 VAL HB . . 3.230 2.604 2.591 2.630 . 0 0 "[ . 1]" 1
35 1 18 VAL H 1 18 VAL QG . . 3.210 2.086 2.049 2.147 . 0 0 "[ . 1]" 1
36 1 17 ALA H 1 18 VAL H . . 3.310 2.909 2.864 2.918 . 0 0 "[ . 1]" 1
37 1 39 LYS H 1 39 LYS QD . . 5.500 4.254 3.265 4.791 . 0 0 "[ . 1]" 1
38 1 29 LEU HA 1 33 LYS H . . 3.480 4.052 3.631 4.381 0.901 4 6 "[ *+.***-1]" 1
39 1 33 LYS H 1 34 ALA H . . 3.600 2.514 2.344 2.791 . 0 0 "[ . 1]" 1
40 1 33 LYS H 1 33 LYS QD . . 4.910 4.192 3.660 4.500 . 0 0 "[ . 1]" 1
41 1 33 LYS H 1 33 LYS QB . . 3.350 2.233 2.184 2.267 . 0 0 "[ . 1]" 1
42 1 33 LYS H 1 33 LYS QG . . 4.150 3.870 2.859 4.070 . 0 0 "[ . 1]" 1
43 1 32 ASN QB 1 33 LYS H . . 4.050 2.616 2.437 2.787 . 0 0 "[ . 1]" 1
44 1 30 VAL HA 1 33 LYS H . . 3.850 3.549 3.300 3.956 0.106 1 0 "[ . 1]" 1
45 1 18 VAL HB 1 19 PHE H . . 3.250 2.443 2.436 2.448 . 0 0 "[ . 1]" 1
46 1 18 VAL QG 1 19 PHE H . . 2.890 3.119 3.091 3.160 0.270 4 0 "[ . 1]" 1
47 1 19 PHE H 1 19 PHE HB3 . . 3.420 3.011 3.001 3.037 . 0 0 "[ . 1]" 1
48 1 19 PHE H 1 19 PHE HB2 . . 3.420 2.146 2.132 2.150 . 0 0 "[ . 1]" 1
49 1 23 PHE HB2 1 24 LEU H . . 3.500 3.800 3.759 3.848 0.348 8 0 "[ . 1]" 1
50 1 24 LEU H 1 24 LEU QD . . 4.420 3.131 2.976 3.434 . 0 0 "[ . 1]" 1
51 1 24 LEU H 1 25 SER H . . 3.370 2.540 2.503 2.581 . 0 0 "[ . 1]" 1
52 1 23 PHE HB3 1 24 LEU H . . 4.090 2.473 2.395 2.572 . 0 0 "[ . 1]" 1
53 1 16 LEU H 1 17 ALA H . . 3.350 2.903 2.871 2.919 . 0 0 "[ . 1]" 1
54 1 13 ALA HA 1 16 LEU H . . 3.800 3.984 3.941 4.004 0.204 5 0 "[ . 1]" 1
55 1 16 LEU H 1 16 LEU HG . . 3.430 2.805 2.700 2.839 . 0 0 "[ . 1]" 1
56 1 15 GLY H 1 16 LEU H . . 3.390 2.868 2.853 2.891 . 0 0 "[ . 1]" 1
57 1 26 THR MG 1 27 LEU H . . 4.270 3.468 3.364 3.552 . 0 0 "[ . 1]" 1
58 1 27 LEU H 1 27 LEU MD1 . . 5.010 3.166 3.123 3.207 . 0 0 "[ . 1]" 1
59 1 27 LEU H 1 27 LEU HG . . 3.590 2.043 1.958 2.092 . 0 0 "[ . 1]" 1
60 1 27 LEU H 1 28 LEU H . . 3.470 2.734 2.594 2.863 . 0 0 "[ . 1]" 1
61 1 22 LEU H 1 23 PHE H . . 3.030 2.632 2.622 2.642 . 0 0 "[ . 1]" 1
62 1 21 CYS HB3 1 22 LEU H . . 3.930 3.498 3.464 3.607 . 0 0 "[ . 1]" 1
63 1 22 LEU H 1 22 LEU HG . . 3.130 3.010 2.982 3.074 . 0 0 "[ . 1]" 1
64 1 21 CYS HB2 1 22 LEU H . . 3.930 2.667 2.651 2.695 . 0 0 "[ . 1]" 1
65 1 10 VAL MG1 1 11 SER H . . 3.620 3.300 3.127 3.613 . 0 0 "[ . 1]" 1
66 1 10 VAL MG2 1 11 SER H . . 3.430 3.659 3.589 3.720 0.290 3 0 "[ . 1]" 1
67 1 10 VAL HB 1 11 SER H . . 3.380 2.311 2.226 2.600 . 0 0 "[ . 1]" 1
68 1 10 VAL H 1 11 SER H . . 3.460 2.699 2.583 2.827 . 0 0 "[ . 1]" 1
69 1 13 ALA H 1 13 ALA MB . . 2.600 2.097 2.054 2.159 . 0 0 "[ . 1]" 1
70 1 12 VAL QG 1 13 ALA H . . 3.190 3.030 3.001 3.048 . 0 0 "[ . 1]" 1
71 1 12 VAL HB 1 13 ALA H . . 3.110 2.334 2.305 2.353 . 0 0 "[ . 1]" 1
72 1 14 VAL HA 1 17 ALA H . . 3.970 4.019 3.957 4.055 0.085 2 0 "[ . 1]" 1
73 1 17 ALA H 1 17 ALA MB . . 2.770 2.229 2.228 2.232 . 0 0 "[ . 1]" 1
74 1 20 ALA H 1 20 ALA MB . . 2.800 2.151 2.139 2.158 . 0 0 "[ . 1]" 1
75 1 19 PHE H 1 20 ALA H . . 3.390 2.850 2.841 2.853 . 0 0 "[ . 1]" 1
76 1 13 ALA MB 1 14 VAL H . . 2.750 2.764 2.706 2.831 0.081 8 0 "[ . 1]" 1
77 1 14 VAL H 1 14 VAL QG . . 2.770 2.208 2.165 2.274 . 0 0 "[ . 1]" 1
78 1 14 VAL H 1 14 VAL HB . . 2.690 2.526 2.513 2.538 . 0 0 "[ . 1]" 1
79 1 35 GLY H 1 36 ARG H . . 3.960 3.342 2.420 3.936 . 0 0 "[ . 1]" 1
80 1 36 ARG H 1 36 ARG QD . . 5.500 3.821 2.033 4.531 . 0 0 "[ . 1]" 1
81 1 36 ARG H 1 36 ARG QG . . 4.750 3.119 1.993 4.066 . 0 0 "[ . 1]" 1
82 1 26 THR H 1 26 THR MG . . 3.950 3.771 3.767 3.774 . 0 0 "[ . 1]" 1
83 1 25 SER H 1 26 THR H . . 3.360 2.515 2.468 2.596 . 0 0 "[ . 1]" 1
84 1 26 THR H 1 27 LEU H . . 3.250 2.657 2.584 2.751 . 0 0 "[ . 1]" 1
85 1 26 THR H 1 26 THR HB . . 3.160 2.576 2.545 2.622 . 0 0 "[ . 1]" 1
86 1 37 ARG H 1 37 ARG QG . . 4.350 3.522 2.190 4.202 . 0 0 "[ . 1]" 1
87 1 9 GLY H 1 10 VAL H . . 3.890 3.295 2.287 3.606 . 0 0 "[ . 1]" 1
88 1 10 VAL H 1 10 VAL MG2 . . 3.280 2.181 1.995 2.437 . 0 0 "[ . 1]" 1
89 1 10 VAL H 1 10 VAL HB . . 3.390 2.583 2.504 2.686 . 0 0 "[ . 1]" 1
90 1 28 LEU H 1 28 LEU MD1 . . 4.330 3.564 3.372 3.705 . 0 0 "[ . 1]" 1
91 1 28 LEU H 1 28 LEU MD2 . . 4.330 3.887 3.652 4.104 . 0 0 "[ . 1]" 1
92 1 28 LEU H 1 28 LEU HG . . 3.420 2.782 2.579 2.946 . 0 0 "[ . 1]" 1
93 1 27 LEU HG 1 28 LEU H . . 4.180 4.187 4.183 4.191 0.011 7 0 "[ . 1]" 1
94 1 14 VAL QG 1 15 GLY H . . 3.330 2.967 2.930 3.008 . 0 0 "[ . 1]" 1
95 1 14 VAL H 1 15 GLY H . . 2.800 2.804 2.776 2.819 0.019 8 0 "[ . 1]" 1
96 1 14 VAL HB 1 15 GLY H . . 3.320 2.251 2.239 2.262 . 0 0 "[ . 1]" 1
97 1 20 ALA MB 1 21 CYS H . . 3.100 2.681 2.646 2.688 . 0 0 "[ . 1]" 1
98 1 18 VAL HA 1 21 CYS H . . 4.140 3.589 3.523 3.607 . 0 0 "[ . 1]" 1
99 1 21 CYS H 1 21 CYS HB3 . . 3.690 3.571 3.568 3.582 . 0 0 "[ . 1]" 1
100 1 21 CYS H 1 22 LEU H . . 3.310 2.738 2.731 2.747 . 0 0 "[ . 1]" 1
101 1 21 CYS H 1 21 CYS HB2 . . 3.690 2.371 2.359 2.433 . 0 0 "[ . 1]" 1
102 1 20 ALA H 1 21 CYS H . . 3.320 2.711 2.676 2.719 . 0 0 "[ . 1]" 1
103 1 30 VAL H 1 30 VAL MG1 . . 3.790 3.750 3.714 3.767 . 0 0 "[ . 1]" 1
104 1 27 LEU HA 1 30 VAL H . . 4.190 3.540 3.379 3.702 . 0 0 "[ . 1]" 1
105 1 30 VAL H 1 30 VAL MG2 . . 3.790 2.299 2.180 2.432 . 0 0 "[ . 1]" 1
106 1 30 VAL H 1 30 VAL HB . . 3.190 2.488 2.347 2.587 . 0 0 "[ . 1]" 1
107 1 11 SER H 1 11 SER QB . . 3.150 2.371 2.200 2.634 . 0 0 "[ . 1]" 1
108 1 16 LEU H 1 16 LEU QB . . 2.910 2.202 2.185 2.249 . 0 0 "[ . 1]" 1
109 1 16 LEU H 1 16 LEU QD . . 3.740 3.331 3.255 3.358 . 0 0 "[ . 1]" 1
110 1 16 LEU QB 1 17 ALA H . . 3.480 2.448 2.430 2.477 . 0 0 "[ . 1]" 1
111 1 16 LEU QD 1 17 ALA H . . 4.380 3.941 3.923 3.984 . 0 0 "[ . 1]" 1
112 1 19 PHE H 1 19 PHE QB . . 2.910 2.102 2.093 2.105 . 0 0 "[ . 1]" 1
113 1 21 CYS H 1 21 CYS QB . . 3.040 2.339 2.327 2.395 . 0 0 "[ . 1]" 1
114 1 21 CYS QB 1 22 LEU H . . 3.260 2.588 2.571 2.624 . 0 0 "[ . 1]" 1
115 1 22 LEU H 1 22 LEU QB . . 3.150 2.137 2.134 2.139 . 0 0 "[ . 1]" 1
116 1 22 LEU H 1 22 LEU QD . . 3.900 3.399 3.282 3.433 . 0 0 "[ . 1]" 1
117 1 22 LEU QB 1 23 PHE H . . 3.320 2.631 2.565 2.646 . 0 0 "[ . 1]" 1
118 1 22 LEU QD 1 23 PHE H . . 4.190 4.119 4.074 4.129 . 0 0 "[ . 1]" 1
119 1 24 LEU H 1 24 LEU QB . . 2.750 2.192 2.135 2.234 . 0 0 "[ . 1]" 1
120 1 24 LEU QB 1 25 SER H . . 3.530 2.835 2.790 2.890 . 0 0 "[ . 1]" 1
121 1 24 LEU QD 1 25 SER H . . 4.400 4.213 4.171 4.243 . 0 0 "[ . 1]" 1
122 1 25 SER H 1 25 SER QB . . 3.080 2.368 2.331 2.411 . 0 0 "[ . 1]" 1
123 1 25 SER QB 1 26 THR H . . 3.340 2.668 2.579 2.749 . 0 0 "[ . 1]" 1
124 1 27 LEU H 1 27 LEU QB . . 3.420 2.548 2.522 2.591 . 0 0 "[ . 1]" 1
125 1 27 LEU H 1 27 LEU QD . . 4.280 2.952 2.909 2.986 . 0 0 "[ . 1]" 1
126 1 27 LEU QB 1 28 LEU H . . 3.710 2.415 2.294 2.649 . 0 0 "[ . 1]" 1
127 1 27 LEU QD 1 28 LEU H . . 4.650 3.809 3.740 3.927 . 0 0 "[ . 1]" 1
128 1 28 LEU H 1 28 LEU QB . . 3.120 2.211 2.164 2.281 . 0 0 "[ . 1]" 1
129 1 28 LEU QB 1 29 LEU H . . 3.280 2.581 2.489 2.628 . 0 0 "[ . 1]" 1
130 1 29 LEU H 1 29 LEU QB . . 3.030 2.175 2.148 2.215 . 0 0 "[ . 1]" 1
131 1 29 LEU H 1 29 LEU QD . . 3.610 3.339 3.287 3.430 . 0 0 "[ . 1]" 1
132 1 29 LEU QB 1 30 VAL H . . 3.360 2.597 2.443 2.818 . 0 0 "[ . 1]" 1
133 1 30 VAL H 1 30 VAL QG . . 3.000 2.279 2.167 2.404 . 0 0 "[ . 1]" 1
134 1 30 VAL QG 1 31 LEU H . . 3.910 2.936 2.821 3.022 . 0 0 "[ . 1]" 1
135 1 31 LEU H 1 31 LEU QB . . 3.420 2.341 2.198 2.523 . 0 0 "[ . 1]" 1
136 1 31 LEU H 1 31 LEU QD . . 4.080 3.110 2.877 3.338 . 0 0 "[ . 1]" 1
137 1 32 ASN H 1 32 ASN QD . . 4.060 3.547 2.523 3.905 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 54
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 368.582
_Distance_constraint_stats_list.Viol_max 1.684
_Distance_constraint_stats_list.Viol_rms 0.2541
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0683
_Distance_constraint_stats_list.Viol_average_violations_only 0.3614
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 3 LYS 0.000 0.000 . 0 "[ . 1]"
1 4 ASP 0.000 0.000 . 0 "[ . 1]"
1 5 GLU 0.000 0.000 . 0 "[ . 1]"
1 6 THR 0.000 0.000 . 0 "[ . 1]"
1 7 PRO 0.000 0.000 . 0 "[ . 1]"
1 8 PHE 0.000 0.000 . 0 "[ . 1]"
1 9 GLY 0.442 0.315 2 0 "[ . 1]"
1 10 VAL 0.000 0.000 . 0 "[ . 1]"
1 11 SER 0.000 0.000 . 0 "[ . 1]"
1 12 VAL 0.442 0.315 2 0 "[ . 1]"
1 13 ALA 0.000 0.000 . 0 "[ . 1]"
1 14 VAL 11.306 1.159 10 10 [*******-*+]
1 15 GLY 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.218 0.031 6 0 "[ . 1]"
1 17 ALA 13.091 1.159 10 10 [*******-*+]
1 18 VAL 0.829 0.085 8 0 "[ . 1]"
1 19 PHE 1.408 0.159 8 0 "[ . 1]"
1 20 ALA 2.984 0.193 8 0 "[ . 1]"
1 21 CYS 0.829 0.085 8 0 "[ . 1]"
1 22 LEU 4.182 0.489 6 0 "[ . 1]"
1 23 PHE 4.192 0.489 6 0 "[ . 1]"
1 24 LEU 14.703 1.684 6 10 [*****+*-**]
1 25 SER 0.157 0.052 4 0 "[ . 1]"
1 26 THR 0.000 0.000 . 0 "[ . 1]"
1 27 LEU 16.102 1.684 6 10 [*****+*-**]
1 28 LEU 1.485 0.377 10 0 "[ . 1]"
1 29 LEU 0.000 0.000 . 0 "[ . 1]"
1 30 VAL 0.096 0.026 10 0 "[ . 1]"
1 31 LEU 0.025 0.011 6 0 "[ . 1]"
1 32 ASN 0.000 0.000 . 0 "[ . 1]"
1 34 ALA 0.613 0.177 7 0 "[ . 1]"
1 35 GLY 0.613 0.177 7 0 "[ . 1]"
1 36 ARG 0.000 0.000 . 0 "[ . 1]"
1 38 ASN 0.000 0.000 . 0 "[ . 1]"
1 39 LYS 0.000 0.000 . 0 "[ . 1]"
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 10 VAL HA 1 13 ALA MB . . 3.000 2.773 2.605 2.959 . 0 0 "[ . 1]" 2
2 1 10 VAL HA 1 11 SER H . . 4.050 3.563 3.537 3.570 . 0 0 "[ . 1]" 2
3 1 27 LEU HB3 1 28 LEU H . . 3.490 3.639 3.517 3.867 0.377 10 0 "[ . 1]" 2
4 1 24 LEU HB3 1 25 SER H . . 3.640 3.579 3.438 3.692 0.052 4 0 "[ . 1]" 2
5 1 29 LEU HA 1 30 VAL H . . 4.080 3.539 3.491 3.564 . 0 0 "[ . 1]" 2
6 1 35 GLY HA2 1 36 ARG H . . 4.540 2.692 2.142 3.568 . 0 0 "[ . 1]" 2
7 1 14 VAL HA 1 17 ALA MB . . 3.100 2.921 2.866 2.974 . 0 0 "[ . 1]" 2
8 1 20 ALA HA 1 23 PHE HB2 . . 3.430 3.282 3.236 3.440 0.010 8 0 "[ . 1]" 2
9 1 28 LEU HA 1 29 LEU H . . 3.630 3.542 3.532 3.560 . 0 0 "[ . 1]" 2
10 1 30 VAL MG1 1 31 LEU HA . . 3.250 3.178 3.002 3.261 0.011 6 0 "[ . 1]" 2
11 1 15 GLY QA 1 18 VAL HB . . 3.830 2.982 2.959 3.005 . 0 0 "[ . 1]" 2
12 1 17 ALA HA 1 20 ALA MB . . 2.530 2.708 2.701 2.723 0.193 8 0 "[ . 1]" 2
13 1 34 ALA MB 1 35 GLY H . . 3.540 3.506 2.889 3.717 0.177 7 0 "[ . 1]" 2
14 1 18 VAL HA 1 21 CYS HB3 . . 3.970 4.053 4.050 4.055 0.085 8 0 "[ . 1]" 2
15 1 18 VAL HA 1 21 CYS HB2 . . 3.520 2.544 2.523 2.550 . 0 0 "[ . 1]" 2
16 1 38 ASN HA 1 39 LYS H . . 4.200 2.381 2.141 3.499 . 0 0 "[ . 1]" 2
17 1 15 GLY QA 1 16 LEU H . . 3.870 2.588 2.575 2.606 . 0 0 "[ . 1]" 2
18 1 27 LEU HA 1 30 VAL MG2 . . 2.930 2.860 2.565 2.956 0.026 10 0 "[ . 1]" 2
19 1 27 LEU HA 1 28 LEU H . . 3.950 3.548 3.515 3.563 . 0 0 "[ . 1]" 2
20 1 19 PHE HB3 1 20 ALA H . . 3.740 2.368 2.349 2.459 . 0 0 "[ . 1]" 2
21 1 24 LEU QD 1 27 LEU H . . 3.730 5.185 4.875 5.414 1.684 6 10 [*****+*-**] 2
22 1 22 LEU HA 1 23 PHE H . . 4.580 3.539 3.536 3.551 . 0 0 "[ . 1]" 2
23 1 14 VAL QG 1 17 ALA H . . 3.580 4.711 4.662 4.739 1.159 10 10 [*******-*+] 2
24 1 28 LEU MD2 1 32 ASN QD . . 3.670 3.328 2.681 3.579 . 0 0 "[ . 1]" 2
25 1 23 PHE QE 1 27 LEU MD1 . . 3.420 2.743 2.697 2.826 . 0 0 "[ . 1]" 2
26 1 27 LEU MD1 1 28 LEU H . . 4.340 4.005 3.915 4.151 . 0 0 "[ . 1]" 2
27 1 28 LEU HB3 1 29 LEU H . . 3.580 3.287 3.069 3.449 . 0 0 "[ . 1]" 2
28 1 9 GLY HA2 1 12 VAL HB . . 4.260 4.204 3.824 4.575 0.315 2 0 "[ . 1]" 2
29 1 12 VAL QG 1 13 ALA HA . . 3.310 3.279 3.261 3.289 . 0 0 "[ . 1]" 2
30 1 11 SER HB3 1 12 VAL H . . 4.410 3.458 2.773 4.065 . 0 0 "[ . 1]" 2
31 1 25 SER HB2 1 26 THR H . . 4.140 2.740 2.644 2.828 . 0 0 "[ . 1]" 2
32 1 23 PHE HA 1 24 LEU H . . 4.480 3.550 3.537 3.560 . 0 0 "[ . 1]" 2
33 1 16 LEU HA 1 19 PHE HB2 . . 3.130 3.152 3.136 3.161 0.031 6 0 "[ . 1]" 2
34 1 6 THR MG 1 7 PRO HD2 . . 3.180 2.363 1.904 2.789 . 0 0 "[ . 1]" 2
35 1 3 LYS HA 1 4 ASP H . . 4.570 2.480 2.140 3.469 . 0 0 "[ . 1]" 2
36 1 13 ALA HA 1 14 VAL H . . 3.580 3.517 3.505 3.527 . 0 0 "[ . 1]" 2
37 1 13 ALA HA 1 16 LEU HB2 . . 3.280 2.831 2.782 2.871 . 0 0 "[ . 1]" 2
38 1 26 THR HA 1 27 LEU H . . 4.420 3.557 3.551 3.569 . 0 0 "[ . 1]" 2
39 1 19 PHE HB2 1 20 ALA H . . 4.370 3.336 3.325 3.356 . 0 0 "[ . 1]" 2
40 1 24 LEU HB2 1 25 SER H . . 3.660 2.974 2.908 3.021 . 0 0 "[ . 1]" 2
41 1 20 ALA HA 1 23 PHE HB3 . . 4.060 2.821 2.809 2.831 . 0 0 "[ . 1]" 2
42 1 19 PHE HA 1 20 ALA H . . 4.490 3.564 3.559 3.565 . 0 0 "[ . 1]" 2
43 1 16 LEU HB2 1 17 ALA H . . 4.070 2.582 2.557 2.601 . 0 0 "[ . 1]" 2
44 1 28 LEU HB2 1 29 LEU H . . 3.460 2.700 2.624 2.772 . 0 0 "[ . 1]" 2
45 1 22 LEU HB2 1 23 PHE H . . 4.060 2.786 2.719 2.802 . 0 0 "[ . 1]" 2
46 1 7 PRO HA 1 8 PHE H . . 3.870 2.207 2.152 2.385 . 0 0 "[ . 1]" 2
47 1 22 LEU MD2 1 23 PHE H . . 4.220 4.638 4.610 4.709 0.489 6 0 "[ . 1]" 2
48 1 20 ALA HA 1 21 CYS H . . 4.310 3.529 3.527 3.537 . 0 0 "[ . 1]" 2
49 1 19 PHE QD 1 20 ALA HA . . 3.900 4.019 4.006 4.059 0.159 8 0 "[ . 1]" 2
50 1 12 VAL HA 1 13 ALA H . . 4.260 3.565 3.563 3.568 . 0 0 "[ . 1]" 2
51 1 35 GLY HA3 1 36 ARG H . . 4.310 3.123 2.154 3.568 . 0 0 "[ . 1]" 2
52 1 30 VAL HA 1 31 LEU H . . 3.990 3.565 3.555 3.570 . 0 0 "[ . 1]" 2
53 1 9 GLY HA2 1 10 VAL H . . 3.730 2.395 2.164 2.986 . 0 0 "[ . 1]" 2
54 1 5 GLU HB2 1 6 THR H . . 4.670 3.809 2.299 4.628 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 9
_Distance_constraint_stats_list.Viol_count 55
_Distance_constraint_stats_list.Viol_total 779.899
_Distance_constraint_stats_list.Viol_max 4.158
_Distance_constraint_stats_list.Viol_rms 1.5780
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8666
_Distance_constraint_stats_list.Viol_average_violations_only 1.4180
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 13 ALA 0.027 0.011 8 0 "[ . 1]"
1 17 ALA 0.319 0.076 8 0 "[ . 1]"
1 20 ALA 0.000 0.000 . 0 "[ . 1]"
1 22 LEU 2.054 0.530 8 3 "[ - .* + 1]"
1 24 LEU 75.589 4.158 9 10 [******-*+*]
1 26 THR 0.000 0.000 . 0 "[ . 1]"
2 12 VAL 0.027 0.011 8 0 "[ . 1]"
2 16 LEU 0.319 0.076 8 0 "[ . 1]"
2 19 PHE 0.000 0.000 . 0 "[ . 1]"
2 23 PHE 77.644 4.158 9 10 [**-*****+*]
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 17 ALA MB 2 16 LEU QD . . 2.700 2.732 2.722 2.776 0.076 8 0 "[ . 1]" 3
2 1 20 ALA MB 2 19 PHE QD . . 3.000 2.140 2.014 2.175 . 0 0 "[ . 1]" 3
3 1 13 ALA MB 2 16 LEU QD . . 4.000 3.235 3.114 3.617 . 0 0 "[ . 1]" 3
4 1 13 ALA MB 2 12 VAL MG1 . . 3.000 3.002 2.996 3.011 0.011 8 0 "[ . 1]" 3
5 1 22 LEU MD1 2 23 PHE HZ . . 3.500 3.691 3.542 4.030 0.530 8 3 "[ - .* + 1]" 3
6 1 22 LEU MD2 2 23 PHE HZ . . 4.000 3.876 3.536 4.024 0.024 7 0 "[ . 1]" 3
7 1 26 THR MG 2 23 PHE QE . . 4.000 3.198 2.670 3.338 . 0 0 "[ . 1]" 3
8 1 24 LEU QD 2 23 PHE QD . . 3.000 6.527 6.433 6.682 3.682 9 10 [******-*+*] 3
9 1 24 LEU QD 2 23 PHE QE . . 3.000 7.032 6.961 7.158 4.158 9 10 [*******-+*] 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 63
_Distance_constraint_stats_list.Viol_count 630
_Distance_constraint_stats_list.Viol_total 2813.475
_Distance_constraint_stats_list.Viol_max 0.740
_Distance_constraint_stats_list.Viol_rms 0.1564
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4466
_Distance_constraint_stats_list.Viol_average_violations_only 0.4466
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 10 VAL 8.512 0.539 2 3 "[ +*-. 1]"
1 11 SER 15.537 0.687 2 7 "[*+ ** *-*]"
1 12 VAL 11.194 0.699 8 9 "[*-*** *+**]"
1 13 ALA 12.099 0.518 4 2 "[ -+. 1]"
1 14 VAL 23.309 0.691 4 10 [**-+******]
1 15 GLY 31.679 0.707 8 10 [*******+-*]
1 16 LEU 24.626 0.702 8 10 [*-*****+**]
1 17 ALA 17.966 0.518 4 2 "[ -+. 1]"
1 18 VAL 31.382 0.703 7 10 [**-***+***]
1 19 PHE 34.031 0.740 2 10 [*+****-***]
1 20 ALA 29.107 0.702 5 10 [****+**-**]
1 21 CYS 20.948 0.618 1 10 [+*******-*]
1 22 LEU 24.966 0.703 7 10 [******+-**]
1 23 PHE 35.131 0.740 2 10 [*+****-***]
1 24 LEU 31.152 0.702 5 10 [*-**+*****]
1 25 SER 30.424 0.664 10 10 [********-+]
1 26 THR 21.562 0.696 6 10 [*****+*-**]
1 27 LEU 31.181 0.706 9 10 [*****-**+*]
1 28 LEU 30.105 0.673 9 10 [*-******+*]
1 29 LEU 25.542 0.664 10 10 [**-******+]
1 30 VAL 23.328 0.697 5 10 [****+**-**]
1 31 LEU 13.939 0.702 9 9 "[****** *+*]"
1 32 ASN 14.628 0.673 9 9 "[- ******+*]"
1 33 LYS 10.200 0.609 3 3 "[ +*.- 1]"
1 34 ALA 10.147 0.697 5 4 "[ *+-* 1]"
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 10 VAL O 1 14 VAL H . . 1.700 1.870 1.802 1.961 0.261 2 0 "[ . 1]" 4
2 1 10 VAL C 1 14 VAL H . . 2.600 3.072 3.013 3.139 0.539 2 3 "[ +*-. 1]" 4
3 1 10 VAL O 1 14 VAL N . . 2.600 2.810 2.748 2.879 0.279 2 0 "[ . 1]" 4
4 1 11 SER O 1 15 GLY H . . 1.700 2.152 1.980 2.200 0.500 10 0 "[ . 1]" 4
5 1 11 SER C 1 15 GLY H . . 2.600 3.184 3.049 3.287 0.687 2 7 "[*+ ** *-*]" 4
6 1 11 SER O 1 15 GLY N . . 2.600 3.118 2.947 3.176 0.576 2 7 "[*+ ** *-*]" 4
7 1 12 VAL O 1 16 LEU H . . 1.700 1.965 1.841 2.126 0.426 8 0 "[ . 1]" 4
8 1 12 VAL C 1 16 LEU H . . 2.600 3.148 3.042 3.299 0.699 8 9 "[*-*** *+**]" 4
9 1 12 VAL O 1 16 LEU N . . 2.600 2.906 2.782 3.075 0.475 8 0 "[ . 1]" 4
10 1 13 ALA O 1 17 ALA H . . 1.700 2.082 2.045 2.157 0.457 3 0 "[ . 1]" 4
11 1 13 ALA C 1 17 ALA H . . 2.600 3.042 3.015 3.118 0.518 4 2 "[ -+. 1]" 4
12 1 13 ALA O 1 17 ALA N . . 2.600 2.986 2.942 3.075 0.475 3 0 "[ . 1]" 4
13 1 14 VAL O 1 18 VAL H . . 1.700 2.089 2.012 2.140 0.440 4 0 "[ . 1]" 4
14 1 14 VAL C 1 18 VAL H . . 2.600 3.233 3.168 3.291 0.691 4 10 [***+***-**] 4
15 1 14 VAL O 1 18 VAL N . . 2.600 3.057 2.981 3.111 0.511 4 2 "[ -+. 1]" 4
16 1 15 GLY O 1 19 PHE H . . 1.700 2.125 2.121 2.132 0.432 5 0 "[ . 1]" 4
17 1 15 GLY C 1 19 PHE H . . 2.600 3.304 3.302 3.307 0.707 8 10 [**-****+**] 4
18 1 15 GLY O 1 19 PHE N . . 2.600 3.085 3.080 3.093 0.493 5 0 "[ . 1]" 4
19 1 16 LEU O 1 20 ALA H . . 1.700 2.022 1.992 2.132 0.432 8 0 "[ . 1]" 4
20 1 16 LEU C 1 20 ALA H . . 2.600 3.225 3.200 3.302 0.702 8 10 [-******+**] 4
21 1 16 LEU O 1 20 ALA N . . 2.600 2.997 2.970 3.099 0.499 8 0 "[ . 1]" 4
22 1 17 ALA O 1 21 CYS H . . 1.700 1.790 1.778 1.794 0.094 9 0 "[ . 1]" 4
23 1 17 ALA C 1 21 CYS H . . 2.600 2.977 2.974 2.980 0.380 5 0 "[ . 1]" 4
24 1 17 ALA O 1 21 CYS N . . 2.600 2.720 2.716 2.728 0.128 8 0 "[ . 1]" 4
25 1 18 VAL O 1 22 LEU H . . 1.700 2.181 2.140 2.191 0.491 7 0 "[ . 1]" 4
26 1 18 VAL C 1 22 LEU H . . 2.600 3.297 3.270 3.303 0.703 7 10 [******+-**] 4
27 1 18 VAL O 1 22 LEU N . . 2.600 3.080 3.032 3.093 0.493 7 0 "[ . 1]" 4
28 1 19 PHE O 1 23 PHE H . . 1.700 2.204 2.201 2.213 0.513 8 10 [******-+**] 4
29 1 19 PHE C 1 23 PHE H . . 2.600 3.338 3.334 3.340 0.740 2 10 [*+***-****] 4
30 1 19 PHE O 1 23 PHE N . . 2.600 3.147 3.142 3.169 0.569 8 10 [******-+**] 4
31 1 20 ALA O 1 24 LEU H . . 1.700 2.114 2.001 2.139 0.439 4 0 "[ . 1]" 4
32 1 20 ALA C 1 24 LEU H . . 2.600 3.282 3.175 3.302 0.702 5 10 [****+**-**] 4
33 1 20 ALA O 1 24 LEU N . . 2.600 3.071 2.950 3.094 0.494 4 0 "[ . 1]" 4
34 1 21 CYS O 1 25 SER H . . 1.700 2.201 2.200 2.203 0.503 5 8 "[* **+ **-*]" 4
35 1 21 CYS C 1 25 SER H . . 2.600 3.200 3.172 3.218 0.618 1 10 [+******-**] 4
36 1 21 CYS O 1 25 SER N . . 2.600 3.007 2.968 3.048 0.448 1 0 "[ . 1]" 4
37 1 22 LEU O 1 26 THR H . . 1.700 1.896 1.855 1.957 0.257 8 0 "[ . 1]" 4
38 1 22 LEU C 1 26 THR H . . 2.600 3.051 3.019 3.098 0.498 8 0 "[ . 1]" 4
39 1 22 LEU O 1 26 THR N . . 2.600 2.791 2.761 2.828 0.228 6 0 "[ . 1]" 4
40 1 23 PHE O 1 27 LEU H . . 1.700 2.176 2.127 2.198 0.498 8 0 "[ . 1]" 4
41 1 23 PHE C 1 27 LEU H . . 2.600 3.303 3.300 3.306 0.706 9 10 [*****-**+*] 4
42 1 23 PHE O 1 27 LEU N . . 2.600 3.145 3.105 3.161 0.561 8 10 [*****-*+**] 4
43 1 24 LEU O 1 28 LEU H . . 1.700 2.185 2.136 2.201 0.501 2 1 "[ + . 1]" 4
44 1 24 LEU C 1 28 LEU H . . 2.600 3.166 3.117 3.220 0.620 8 10 [*******+*-] 4
45 1 24 LEU O 1 28 LEU N . . 2.600 3.097 3.009 3.142 0.542 8 7 "[ ****-*+ 1]" 4
46 1 25 SER O 1 29 LEU H . . 1.700 2.186 2.099 2.203 0.503 9 5 "[**- . +*]" 4
47 1 25 SER C 1 29 LEU H . . 2.600 3.165 3.086 3.264 0.664 10 8 "[*- *****+]" 4
48 1 25 SER O 1 29 LEU N . . 2.600 3.083 3.021 3.135 0.535 9 4 "[* . * +-]" 4
49 1 26 THR O 1 30 VAL H . . 1.700 2.059 1.965 2.184 0.484 5 0 "[ . 1]" 4
50 1 26 THR C 1 30 VAL H . . 2.600 3.173 3.101 3.296 0.696 6 10 [*****+*-**] 4
51 1 26 THR O 1 30 VAL N . . 2.600 2.986 2.921 3.056 0.456 10 0 "[ . 1]" 4
52 1 27 LEU O 1 31 LEU H . . 1.700 2.048 1.872 2.179 0.479 1 0 "[ . 1]" 4
53 1 27 LEU C 1 31 LEU H . . 2.600 3.229 3.084 3.302 0.702 9 9 "[*****- *+*]" 4
54 1 27 LEU O 1 31 LEU N . . 2.600 3.016 2.849 3.131 0.531 1 3 "[+ . -*]" 4
55 1 28 LEU O 1 32 ASN H . . 1.700 2.135 1.976 2.198 0.498 5 0 "[ . 1]" 4
56 1 28 LEU C 1 32 ASN H . . 2.600 3.209 3.093 3.273 0.673 9 9 "[* *****-+*]" 4
57 1 28 LEU O 1 32 ASN N . . 2.600 3.018 2.808 3.122 0.522 9 2 "[- . +1]" 4
58 1 29 LEU O 1 33 LYS H . . 1.700 1.969 1.800 2.201 0.501 6 1 "[ .+ 1]" 4
59 1 29 LEU C 1 33 LYS H . . 2.600 3.075 2.969 3.209 0.609 3 3 "[ +*.- 1]" 4
60 1 29 LEU O 1 33 LYS N . . 2.600 2.876 2.754 3.119 0.519 6 1 "[ .+ 1]" 4
61 1 30 VAL O 1 34 ALA H . . 1.700 2.003 1.868 2.202 0.502 6 1 "[ .+ 1]" 4
62 1 30 VAL C 1 34 ALA H . . 2.600 3.106 2.897 3.297 0.697 5 4 "[ -+** 1]" 4
63 1 30 VAL O 1 34 ALA N . . 2.600 2.805 2.740 3.049 0.449 5 0 "[ . 1]" 4
stop_
save_
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