NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636201 |
6cfa   |
30408 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cfa
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 162
_Distance_constraint_stats_list.Viol_count 125
_Distance_constraint_stats_list.Viol_total 71.435
_Distance_constraint_stats_list.Viol_max 0.276
_Distance_constraint_stats_list.Viol_rms 0.0203
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0571
_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 PRO 0.000 0.000 . 0 "[ . 1]"
1 2 MET 0.026 0.026 10 0 "[ . 1]"
1 3 ALA 0.515 0.129 7 0 "[ . 1]"
1 4 ARG 0.730 0.129 7 0 "[ . 1]"
1 5 ASN 0.112 0.086 1 0 "[ . 1]"
1 6 LYS 0.571 0.098 2 0 "[ . 1]"
1 7 LYS 1.153 0.098 2 0 "[ . 1]"
1 8 LEU 0.042 0.042 7 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 10 LYS 0.292 0.132 4 0 "[ . 1]"
1 11 LYS 0.872 0.097 10 0 "[ . 1]"
1 12 LEU 0.050 0.022 6 0 "[ . 1]"
1 13 ARG 0.551 0.164 9 0 "[ . 1]"
1 14 LEU 0.755 0.259 1 0 "[ . 1]"
1 15 LYS 0.340 0.106 7 0 "[ . 1]"
1 16 ILE 1.465 0.187 1 0 "[ . 1]"
1 17 ALA 0.409 0.081 1 0 "[ . 1]"
1 18 PHE 0.851 0.276 4 0 "[ . 1]"
1 19 LYS 1.287 0.276 4 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 1 PRO HA 1 2 MET ME 3.400 . 3.400 2.413 2.312 2.653 . 0 0 "[ . 1]" 1
2 1 1 PRO HA 1 2 MET HG2 5.000 . 5.000 4.052 3.624 4.753 . 0 0 "[ . 1]" 1
3 1 1 PRO HA 1 3 ALA MB 5.000 . 5.000 3.990 3.837 4.105 . 0 0 "[ . 1]" 1
4 1 2 MET HA 1 5 ASN HB2 5.000 . 5.000 3.641 2.224 5.026 0.026 10 0 "[ . 1]" 1
5 1 2 MET HA 1 5 ASN HB3 5.000 . 5.000 3.704 1.911 4.983 . 0 0 "[ . 1]" 1
6 1 2 MET HG2 1 3 ALA HA 5.000 . 5.000 3.741 3.211 4.337 . 0 0 "[ . 1]" 1
7 1 2 MET HG2 1 3 ALA MB 5.000 . 5.000 3.660 3.374 4.046 . 0 0 "[ . 1]" 1
8 1 3 ALA H 1 3 ALA MB 3.400 . 3.400 2.189 2.022 2.245 . 0 0 "[ . 1]" 1
9 1 3 ALA HA 1 4 ARG H 5.000 . 5.000 3.509 3.441 3.571 . 0 0 "[ . 1]" 1
10 1 3 ALA HA 1 4 ARG HG2 5.000 . 5.000 5.032 4.855 5.129 0.129 7 0 "[ . 1]" 1
11 1 3 ALA MB 1 4 ARG H 5.000 . 5.000 2.688 2.333 2.935 . 0 0 "[ . 1]" 1
12 1 3 ALA MB 1 4 ARG HA 5.000 . 5.000 3.831 3.724 3.911 . 0 0 "[ . 1]" 1
13 1 4 ARG H 1 4 ARG HD2 5.000 . 5.000 4.313 4.009 4.590 . 0 0 "[ . 1]" 1
14 1 4 ARG H 1 4 ARG HD3 5.000 . 5.000 3.689 3.108 4.255 . 0 0 "[ . 1]" 1
15 1 4 ARG H 1 4 ARG HG3 5.000 . 5.000 2.929 1.779 3.536 0.021 1 0 "[ . 1]" 1
16 1 4 ARG HA 1 4 ARG HD3 5.000 . 5.000 4.796 4.347 4.984 . 0 0 "[ . 1]" 1
17 1 4 ARG HA 1 5 ASN H 5.000 . 5.000 3.517 3.489 3.536 . 0 0 "[ . 1]" 1
18 1 4 ARG HB2 1 4 ARG HD2 2.800 . 2.800 2.593 2.250 2.884 0.084 1 0 "[ . 1]" 1
19 1 4 ARG HB2 1 5 ASN H 5.000 . 5.000 3.553 3.062 3.854 . 0 0 "[ . 1]" 1
20 1 4 ARG HG2 1 5 ASN H 5.000 . 5.000 2.694 1.908 4.043 . 0 0 "[ . 1]" 1
21 1 4 ARG HG3 1 5 ASN HB2 5.000 . 5.000 3.813 3.240 5.086 0.086 1 0 "[ . 1]" 1
22 1 5 ASN HA 1 5 ASN HD22 5.000 . 5.000 4.184 3.452 4.673 . 0 0 "[ . 1]" 1
23 1 5 ASN HA 1 7 LYS H 5.000 . 5.000 4.118 3.906 4.423 . 0 0 "[ . 1]" 1
24 1 5 ASN HA 1 8 LEU H 5.000 . 5.000 3.326 3.183 3.494 . 0 0 "[ . 1]" 1
25 1 6 LYS H 1 6 LYS HG2 5.000 . 5.000 3.029 1.805 4.196 . 0 0 "[ . 1]" 1
26 1 6 LYS H 1 7 LYS H 5.000 . 5.000 2.724 2.674 2.795 . 0 0 "[ . 1]" 1
27 1 6 LYS H 1 7 LYS HD2 5.000 . 5.000 4.735 4.159 5.052 0.052 2 0 "[ . 1]" 1
28 1 6 LYS HA 1 6 LYS QB 2.800 . 2.800 2.439 2.306 2.533 . 0 0 "[ . 1]" 1
29 1 6 LYS HA 1 6 LYS HD2 3.400 . 3.400 2.876 2.159 3.415 0.015 7 0 "[ . 1]" 1
30 1 6 LYS HA 1 6 LYS HE3 5.000 . 5.000 4.621 3.532 5.011 0.011 4 0 "[ . 1]" 1
31 1 6 LYS HA 1 7 LYS H 5.000 . 5.000 3.515 3.491 3.537 . 0 0 "[ . 1]" 1
32 1 6 LYS HA 1 7 LYS HD2 5.000 . 5.000 4.946 4.664 5.098 0.098 2 0 "[ . 1]" 1
33 1 6 LYS HB2 1 6 LYS HG2 2.800 . 2.800 2.586 2.413 2.763 . 0 0 "[ . 1]" 1
34 1 6 LYS HB2 1 7 LYS H . . 3.400 2.872 2.751 3.164 . 0 0 "[ . 1]" 1
35 1 7 LYS H 1 7 LYS HB2 3.400 . 3.400 2.713 2.275 3.000 . 0 0 "[ . 1]" 1
36 1 7 LYS H 1 7 LYS HD2 5.000 . 5.000 2.639 2.261 2.918 . 0 0 "[ . 1]" 1
37 1 7 LYS H 1 7 LYS HE2 5.000 . 5.000 4.494 4.158 4.959 . 0 0 "[ . 1]" 1
38 1 7 LYS H 1 7 LYS HG2 5.000 . 5.000 2.486 1.745 3.927 0.055 10 0 "[ . 1]" 1
39 1 7 LYS H 1 8 LEU H 5.000 . 5.000 2.597 2.535 2.699 . 0 0 "[ . 1]" 1
40 1 7 LYS HA 1 7 LYS HE2 5.000 . 5.000 4.347 3.228 5.029 0.029 7 0 "[ . 1]" 1
41 1 7 LYS HA 1 7 LYS HE3 5.000 . 5.000 4.413 2.382 5.023 0.023 5 0 "[ . 1]" 1
42 1 7 LYS HA 1 8 LEU H 5.000 . 5.000 3.537 3.485 3.551 . 0 0 "[ . 1]" 1
43 1 7 LYS HA 1 10 LYS H 5.000 . 5.000 3.991 3.711 4.356 . 0 0 "[ . 1]" 1
44 1 7 LYS HB2 1 8 LEU H 3.400 . 3.400 2.672 2.593 2.908 . 0 0 "[ . 1]" 1
45 1 7 LYS HB2 1 8 LEU HG 3.400 . 3.400 3.148 2.732 3.442 0.042 7 0 "[ . 1]" 1
46 1 7 LYS HB3 1 7 LYS HG3 2.800 . 2.800 2.397 2.332 2.512 . 0 0 "[ . 1]" 1
47 1 7 LYS HE3 1 7 LYS HG3 3.400 . 3.400 3.252 2.614 3.497 0.097 5 0 "[ . 1]" 1
48 1 8 LEU H 1 8 LEU MD1 3.400 . 3.400 2.585 1.858 2.790 . 0 0 "[ . 1]" 1
49 1 8 LEU H 1 8 LEU MD2 5.000 . 5.000 3.999 3.693 4.238 . 0 0 "[ . 1]" 1
50 1 8 LEU H 1 8 LEU HG 3.400 . 3.400 2.610 2.047 3.148 . 0 0 "[ . 1]" 1
51 1 8 LEU H 1 9 LEU H 5.000 . 5.000 2.397 2.279 2.520 . 0 0 "[ . 1]" 1
52 1 8 LEU HA 1 10 LYS H 5.000 . 5.000 4.136 3.615 4.406 . 0 0 "[ . 1]" 1
53 1 8 LEU QB 1 8 LEU HG 2.800 . 2.800 2.548 2.538 2.553 . 0 0 "[ . 1]" 1
54 1 8 LEU HB2 1 9 LEU H 5.000 . 5.000 2.791 2.478 3.040 . 0 0 "[ . 1]" 1
55 1 9 LEU H 1 9 LEU MD1 5.000 . 5.000 3.656 3.335 4.162 . 0 0 "[ . 1]" 1
56 1 9 LEU H 1 10 LYS H 5.000 . 5.000 2.767 2.656 2.866 . 0 0 "[ . 1]" 1
57 1 9 LEU HA 1 10 LYS H 5.000 . 5.000 3.538 3.483 3.581 . 0 0 "[ . 1]" 1
58 1 9 LEU HB2 1 10 LYS H 5.000 . 5.000 3.520 2.924 3.909 . 0 0 "[ . 1]" 1
59 1 10 LYS H 1 10 LYS QB 3.400 . 3.400 2.512 2.056 2.798 . 0 0 "[ . 1]" 1
60 1 10 LYS H 1 10 LYS HD2 5.000 . 5.000 4.343 2.892 5.052 0.052 3 0 "[ . 1]" 1
61 1 10 LYS H 1 10 LYS QE 5.000 . 5.000 4.268 3.902 4.576 . 0 0 "[ . 1]" 1
62 1 10 LYS H 1 10 LYS QG 5.000 . 5.000 2.230 1.668 3.692 0.132 4 0 "[ . 1]" 1
63 1 10 LYS H 1 11 LYS H 5.000 . 5.000 2.651 2.603 2.711 . 0 0 "[ . 1]" 1
64 1 10 LYS H 1 11 LYS HB2 5.000 . 5.000 4.689 4.578 4.738 . 0 0 "[ . 1]" 1
65 1 10 LYS HA 1 10 LYS QE 5.000 . 5.000 4.235 3.679 4.409 . 0 0 "[ . 1]" 1
66 1 10 LYS HA 1 11 LYS HD2 5.000 . 5.000 4.533 4.096 4.682 . 0 0 "[ . 1]" 1
67 1 10 LYS HA 1 14 LEU H 5.000 . 5.000 4.950 4.754 5.040 0.040 10 0 "[ . 1]" 1
68 1 10 LYS QB 1 11 LYS H 5.000 . 5.000 2.818 2.566 3.574 . 0 0 "[ . 1]" 1
69 1 10 LYS QE 1 11 LYS HD3 5.000 . 5.000 4.368 4.148 4.612 . 0 0 "[ . 1]" 1
70 1 10 LYS QG 1 11 LYS HE3 5.000 . 5.000 4.194 2.642 4.595 . 0 0 "[ . 1]" 1
71 1 11 LYS H 1 11 LYS HA 2.800 . 2.800 2.878 2.791 2.897 0.097 10 0 "[ . 1]" 1
72 1 11 LYS H 1 11 LYS HD3 3.400 . 3.400 2.315 1.778 3.416 0.022 8 0 "[ . 1]" 1
73 1 11 LYS H 1 11 LYS HE3 5.000 . 5.000 4.331 3.811 4.978 . 0 0 "[ . 1]" 1
74 1 11 LYS H 1 12 LEU H 5.000 . 5.000 2.349 2.241 2.685 . 0 0 "[ . 1]" 1
75 1 11 LYS HA 1 11 LYS HD3 5.000 . 5.000 3.463 2.974 4.371 . 0 0 "[ . 1]" 1
76 1 11 LYS HA 1 11 LYS HE3 5.000 . 5.000 4.741 4.114 5.034 0.034 4 0 "[ . 1]" 1
77 1 11 LYS HA 1 12 LEU H 5.000 . 5.000 3.523 3.500 3.555 . 0 0 "[ . 1]" 1
78 1 11 LYS HA 1 14 LEU H 5.000 . 5.000 3.934 3.457 4.355 . 0 0 "[ . 1]" 1
79 1 11 LYS HB2 1 11 LYS HE2 5.000 . 5.000 4.541 4.402 4.758 . 0 0 "[ . 1]" 1
80 1 11 LYS HB2 1 12 LEU H 3.400 . 3.400 2.722 2.561 2.882 . 0 0 "[ . 1]" 1
81 1 12 LEU H 1 12 LEU QD 5.000 . 5.000 2.962 2.782 3.133 . 0 0 "[ . 1]" 1
82 1 12 LEU H 1 12 LEU HG 2.800 . 2.800 2.245 1.901 2.746 . 0 0 "[ . 1]" 1
83 1 12 LEU H 1 13 ARG H 5.000 . 5.000 2.602 2.525 2.798 . 0 0 "[ . 1]" 1
84 1 12 LEU HA 1 13 ARG H 5.000 . 5.000 3.515 3.485 3.548 . 0 0 "[ . 1]" 1
85 1 12 LEU HA 1 16 ILE H 5.000 . 5.000 4.729 4.067 5.022 0.022 6 0 "[ . 1]" 1
86 1 13 ARG H 1 13 ARG HA 2.800 . 2.800 2.806 2.798 2.815 0.015 8 0 "[ . 1]" 1
87 1 13 ARG H 1 13 ARG HD3 5.000 . 5.000 4.574 4.205 5.014 0.014 8 0 "[ . 1]" 1
88 1 13 ARG H 1 13 ARG HG3 . . 3.400 2.353 1.821 2.781 . 0 0 "[ . 1]" 1
89 1 13 ARG H 1 14 LEU H 3.400 . 3.400 2.818 2.670 3.050 . 0 0 "[ . 1]" 1
90 1 13 ARG HA 1 13 ARG HD2 5.000 . 5.000 4.720 3.931 5.164 0.164 9 0 "[ . 1]" 1
91 1 13 ARG HA 1 13 ARG HD3 5.000 . 5.000 4.195 3.631 4.799 . 0 0 "[ . 1]" 1
92 1 13 ARG HA 1 14 LEU H 5.000 . 5.000 3.569 3.503 3.638 . 0 0 "[ . 1]" 1
93 1 13 ARG HA 1 16 ILE H 5.000 . 5.000 3.358 3.092 3.759 . 0 0 "[ . 1]" 1
94 1 13 ARG HB2 1 14 LEU H 5.000 . 5.000 3.762 3.358 4.134 . 0 0 "[ . 1]" 1
95 1 13 ARG HB3 1 14 LEU H 5.000 . 5.000 3.938 3.781 4.045 . 0 0 "[ . 1]" 1
96 1 13 ARG HD2 1 14 LEU H 5.000 . 5.000 3.163 2.504 4.008 . 0 0 "[ . 1]" 1
97 1 13 ARG HD2 1 14 LEU QD 5.000 . 5.000 2.830 1.892 3.671 . 0 0 "[ . 1]" 1
98 1 13 ARG HD3 1 14 LEU H 5.000 . 5.000 3.515 2.463 4.623 . 0 0 "[ . 1]" 1
99 1 14 LEU H 1 14 LEU QD 3.400 . 3.400 2.092 1.541 2.746 0.259 1 0 "[ . 1]" 1
100 1 14 LEU H 1 14 LEU HG 3.400 . 3.400 2.333 1.766 3.507 0.107 1 0 "[ . 1]" 1
101 1 14 LEU H 1 15 LYS H 5.000 . 5.000 2.655 2.470 2.767 . 0 0 "[ . 1]" 1
102 1 14 LEU HA 1 15 LYS H 3.400 . 3.400 3.420 3.339 3.506 0.106 7 0 "[ . 1]" 1
103 1 14 LEU HA 1 16 ILE H 5.000 . 5.000 4.498 4.245 4.706 . 0 0 "[ . 1]" 1
104 1 14 LEU HA 1 17 ALA H 5.000 . 5.000 3.526 3.021 3.769 . 0 0 "[ . 1]" 1
105 1 14 LEU HA 1 18 PHE H 5.000 . 5.000 4.348 4.078 4.647 . 0 0 "[ . 1]" 1
106 1 14 LEU HB3 1 15 LYS H 5.000 . 5.000 4.226 3.936 4.499 . 0 0 "[ . 1]" 1
107 1 14 LEU QD 1 15 LYS QE 5.000 . 5.000 2.564 1.866 3.096 . 0 0 "[ . 1]" 1
108 1 14 LEU QD 1 15 LYS HE3 5.000 . 5.000 3.149 2.881 3.554 . 0 0 "[ . 1]" 1
109 1 15 LYS H 1 15 LYS HE2 5.000 . 5.000 3.832 3.005 4.735 . 0 0 "[ . 1]" 1
110 1 15 LYS H 1 15 LYS HE3 5.000 . 5.000 4.261 3.037 5.054 0.054 1 0 "[ . 1]" 1
111 1 15 LYS H 1 16 ILE H 3.400 . 3.400 2.454 2.328 2.733 . 0 0 "[ . 1]" 1
112 1 15 LYS H 1 16 ILE MD 5.000 . 5.000 3.836 3.416 3.995 . 0 0 "[ . 1]" 1
113 1 15 LYS HA 1 15 LYS HE2 5.000 . 5.000 3.657 2.456 4.541 . 0 0 "[ . 1]" 1
114 1 15 LYS HA 1 16 ILE H 5.000 . 5.000 3.557 3.527 3.594 . 0 0 "[ . 1]" 1
115 1 15 LYS HA 1 18 PHE H 5.000 . 5.000 4.128 3.141 4.651 . 0 0 "[ . 1]" 1
116 1 16 ILE H 1 16 ILE HB 3.400 . 3.400 3.501 3.460 3.587 0.187 1 0 "[ . 1]" 1
117 1 16 ILE H 1 16 ILE MD 3.400 . 3.400 2.261 1.849 2.621 . 0 0 "[ . 1]" 1
118 1 16 ILE H 1 16 ILE QG 5.000 . 5.000 3.688 3.469 3.753 . 0 0 "[ . 1]" 1
119 1 16 ILE H 1 16 ILE HG13 5.000 . 5.000 4.306 4.151 4.397 . 0 0 "[ . 1]" 1
120 1 16 ILE H 1 17 ALA H 5.000 . 5.000 2.230 2.116 2.422 . 0 0 "[ . 1]" 1
121 1 16 ILE H 1 17 ALA MB 5.000 . 5.000 3.976 3.861 4.083 . 0 0 "[ . 1]" 1
122 1 16 ILE HA 1 16 ILE HB 2.800 . 2.800 2.228 2.217 2.240 . 0 0 "[ . 1]" 1
123 1 16 ILE HA 1 17 ALA H 3.400 . 3.400 3.440 3.408 3.481 0.081 1 0 "[ . 1]" 1
124 1 16 ILE HA 1 18 PHE H 5.000 . 5.000 3.557 3.288 3.966 . 0 0 "[ . 1]" 1
125 1 16 ILE HB 1 17 ALA H 5.000 . 5.000 4.336 4.163 4.410 . 0 0 "[ . 1]" 1
126 1 16 ILE MD 1 17 ALA H 5.000 . 5.000 2.061 1.795 2.302 0.005 1 0 "[ . 1]" 1
127 1 16 ILE MD 1 17 ALA HA 5.000 . 5.000 2.982 2.702 3.287 . 0 0 "[ . 1]" 1
128 1 16 ILE MD 1 17 ALA MB 5.000 . 5.000 2.163 1.898 2.473 . 0 0 "[ . 1]" 1
129 1 16 ILE QG 1 17 ALA H 5.000 . 5.000 3.346 2.860 3.547 . 0 0 "[ . 1]" 1
130 1 16 ILE QG 1 17 ALA HA 5.000 . 5.000 3.260 2.951 3.470 . 0 0 "[ . 1]" 1
131 1 16 ILE HG13 1 17 ALA H 5.000 . 5.000 4.465 4.079 4.597 . 0 0 "[ . 1]" 1
132 1 17 ALA H 1 17 ALA MB 3.400 . 3.400 2.274 2.188 2.365 . 0 0 "[ . 1]" 1
133 1 17 ALA H 1 18 PHE H 5.000 . 5.000 2.552 2.204 2.788 . 0 0 "[ . 1]" 1
134 1 17 ALA H 1 18 PHE HB2 5.000 . 5.000 4.211 3.986 4.438 . 0 0 "[ . 1]" 1
135 1 17 ALA HA 1 18 PHE H 5.000 . 5.000 3.208 3.106 3.406 . 0 0 "[ . 1]" 1
136 1 17 ALA HA 1 19 LYS H 5.000 . 5.000 3.381 2.852 4.329 . 0 0 "[ . 1]" 1
137 1 17 ALA MB 1 18 PHE H 5.000 . 5.000 3.372 3.011 3.514 . 0 0 "[ . 1]" 1
138 1 17 ALA MB 1 18 PHE HA 5.000 . 5.000 4.060 3.942 4.129 . 0 0 "[ . 1]" 1
139 1 18 PHE H 1 18 PHE HB2 3.400 . 3.400 2.356 2.144 2.482 . 0 0 "[ . 1]" 1
140 1 18 PHE H 1 18 PHE QD 5.000 . 5.000 3.888 3.042 4.169 . 0 0 "[ . 1]" 1
141 1 18 PHE H 1 19 LYS H 5.000 . 5.000 2.339 1.898 2.650 . 0 0 "[ . 1]" 1
142 1 18 PHE H 1 19 LYS HB3 5.000 . 5.000 5.018 4.381 5.276 0.276 4 0 "[ . 1]" 1
143 1 18 PHE HA 1 18 PHE QD 3.400 . 3.400 2.473 1.978 3.021 . 0 0 "[ . 1]" 1
144 1 18 PHE HA 1 18 PHE HD2 5.000 . 5.000 3.703 2.416 4.480 . 0 0 "[ . 1]" 1
145 1 18 PHE HA 1 18 PHE QE 5.000 . 5.000 4.254 4.126 4.501 . 0 0 "[ . 1]" 1
146 1 18 PHE HA 1 19 LYS H 3.400 . 3.400 3.290 3.129 3.449 0.049 10 0 "[ . 1]" 1
147 1 18 PHE HB2 1 19 LYS H 5.000 . 5.000 3.908 3.293 4.342 . 0 0 "[ . 1]" 1
148 1 18 PHE HB3 1 18 PHE HD2 3.400 . 3.400 2.456 2.299 2.852 . 0 0 "[ . 1]" 1
149 1 18 PHE HB3 1 18 PHE HE2 5.000 . 5.000 4.715 4.623 4.928 . 0 0 "[ . 1]" 1
150 1 18 PHE HB3 1 19 LYS H 5.000 . 5.000 3.591 3.120 3.941 . 0 0 "[ . 1]" 1
151 1 18 PHE HB3 1 19 LYS QE 5.000 . 5.000 3.424 2.648 4.099 . 0 0 "[ . 1]" 1
152 1 18 PHE QD 1 19 LYS H 5.000 . 5.000 4.660 4.264 4.875 . 0 0 "[ . 1]" 1
153 1 19 LYS H 1 19 LYS HD2 3.400 . 3.400 2.578 1.763 3.430 0.037 7 0 "[ . 1]" 1
154 1 19 LYS H 1 19 LYS HD3 5.000 . 5.000 3.290 2.266 4.175 . 0 0 "[ . 1]" 1
155 1 19 LYS H 1 19 LYS QE 5.000 . 5.000 3.802 1.773 4.530 0.027 4 0 "[ . 1]" 1
156 1 19 LYS H 1 19 LYS QG 5.000 . 5.000 2.360 1.812 3.504 . 0 0 "[ . 1]" 1
157 1 19 LYS HA 1 19 LYS HB3 2.800 . 2.800 2.383 2.246 2.649 . 0 0 "[ . 1]" 1
158 1 19 LYS HA 1 19 LYS HD3 5.000 . 5.000 4.748 3.839 5.133 0.133 10 0 "[ . 1]" 1
159 1 19 LYS HA 1 19 LYS QE 5.000 . 5.000 4.207 3.747 4.519 . 0 0 "[ . 1]" 1
160 1 19 LYS HD3 1 19 LYS QE 2.800 . 2.800 2.360 2.259 2.481 . 0 0 "[ . 1]" 1
161 1 19 LYS HD3 1 19 LYS QG 2.800 . 2.800 2.183 2.158 2.207 . 0 0 "[ . 1]" 1
162 1 19 LYS QE 1 19 LYS QG 3.400 . 3.400 2.559 2.076 2.831 . 0 0 "[ . 1]" 1
stop_
save_
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