NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
370534 |
1bwx   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bwx
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 187
_Distance_constraint_stats_list.Viol_count 153
_Distance_constraint_stats_list.Viol_total 172.375
_Distance_constraint_stats_list.Viol_max 0.545
_Distance_constraint_stats_list.Viol_rms 0.0433
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0092
_Distance_constraint_stats_list.Viol_average_violations_only 0.1127
_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 SER 0.000 0.000 . 0 "[ . 1]"
1 2 VAL 0.042 0.041 6 0 "[ . 1]"
1 3 SER 0.410 0.309 8 0 "[ . 1]"
1 4 GLU 0.429 0.148 4 0 "[ . 1]"
1 5 ILE 0.371 0.309 8 0 "[ . 1]"
1 6 GLN 0.448 0.148 4 0 "[ . 1]"
1 7 LEU 0.000 0.000 . 0 "[ . 1]"
1 8 MET 0.000 0.000 . 0 "[ . 1]"
1 9 HIS 0.022 0.022 8 0 "[ . 1]"
1 10 ASN 0.007 0.007 4 0 "[ . 1]"
1 11 LEU 0.007 0.007 4 0 "[ . 1]"
1 12 GLY 0.076 0.056 10 0 "[ . 1]"
1 13 LYS 0.141 0.114 7 0 "[ . 1]"
1 14 HIS 0.121 0.114 7 0 "[ . 1]"
1 15 LEU 1.825 0.258 8 0 "[ . 1]"
1 16 ASN 0.795 0.258 8 0 "[ . 1]"
1 17 SER 0.179 0.158 3 0 "[ . 1]"
1 18 MET 2.013 0.302 10 0 "[ . 1]"
1 19 GLU 1.162 0.230 2 0 "[ . 1]"
1 20 ARG 2.520 0.545 7 2 "[ - . + 1]"
1 21 VAL 3.863 0.302 10 0 "[ . 1]"
1 22 GLU 1.013 0.180 8 0 "[ . 1]"
1 23 TRP 7.391 0.545 7 2 "[ - . + 1]"
1 24 LEU 5.489 0.374 9 0 "[ . 1]"
1 25 ARG 0.805 0.180 8 0 "[ . 1]"
1 26 LYS 0.966 0.207 10 0 "[ . 1]"
1 27 LYS 1.917 0.377 8 0 "[ . 1]"
1 28 LEU 0.322 0.106 8 0 "[ . 1]"
1 29 GLN 0.546 0.127 2 0 "[ . 1]"
1 30 ASP 0.066 0.023 2 0 "[ . 1]"
1 31 VAL 0.542 0.133 9 0 "[ . 1]"
1 32 HIS 0.251 0.094 3 0 "[ . 1]"
1 33 ASN 0.000 0.000 . 0 "[ . 1]"
1 34 PHE 0.229 0.133 9 0 "[ . 1]"
1 35 VAL 0.226 0.198 7 0 "[ . 1]"
1 36 ALA 0.226 0.198 7 0 "[ . 1]"
1 37 LEU 0.028 0.028 3 0 "[ . 1]"
1 38 GLY 0.028 0.028 3 0 "[ . 1]"
1 39 ALA 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 1 SER HA 1 2 VAL H 2.000 . 5.000 2.308 2.203 2.575 . 0 0 "[ . 1]" 1
2 1 1 SER QB 1 2 VAL H 2.000 . 5.500 3.288 2.850 3.887 . 0 0 "[ . 1]" 1
3 1 2 VAL HA 1 3 SER H 2.000 . 5.000 3.066 2.181 3.621 . 0 0 "[ . 1]" 1
4 1 2 VAL HB 1 3 SER H 2.000 . 5.000 3.687 2.430 4.296 . 0 0 "[ . 1]" 1
5 1 2 VAL QG 1 3 SER H 2.000 . 5.500 2.732 1.959 3.772 0.041 6 0 "[ . 1]" 1
6 1 3 SER HA 1 4 GLU H 2.000 . 5.000 2.742 2.194 3.606 . 0 0 "[ . 1]" 1
7 1 3 SER HA 1 5 ILE H 2.000 . 5.000 4.210 3.370 5.309 0.309 8 0 "[ . 1]" 1
8 1 3 SER HB3 1 4 GLU H 2.000 . 5.000 3.815 2.130 4.463 . 0 0 "[ . 1]" 1
9 1 4 GLU H 1 5 ILE H 2.000 . 3.000 2.517 1.997 2.812 0.003 9 0 "[ . 1]" 1
10 1 4 GLU H 1 6 GLN H 2.000 . 5.000 4.914 4.098 5.148 0.148 4 0 "[ . 1]" 1
11 1 4 GLU HA 1 5 ILE H 2.000 . 5.000 3.285 2.869 3.584 . 0 0 "[ . 1]" 1
12 1 4 GLU HB2 1 5 ILE H 2.000 . 5.000 4.041 3.513 4.497 . 0 0 "[ . 1]" 1
13 1 4 GLU HB3 1 5 ILE H 2.000 . 5.000 4.004 2.375 4.716 . 0 0 "[ . 1]" 1
14 1 5 ILE H 1 6 GLN H 2.000 . 5.000 3.020 2.461 3.747 . 0 0 "[ . 1]" 1
15 1 5 ILE HA 1 6 GLN H 2.000 . 5.000 3.369 2.682 3.621 . 0 0 "[ . 1]" 1
16 1 5 ILE HA 1 8 MET H 2.000 . 5.000 3.821 3.078 4.611 . 0 0 "[ . 1]" 1
17 1 5 ILE HA 1 8 MET QB 2.000 . 5.200 3.317 2.125 4.521 . 0 0 "[ . 1]" 1
18 1 5 ILE HB 1 6 GLN H 2.000 . 5.000 3.674 2.267 4.646 . 0 0 "[ . 1]" 1
19 1 6 GLN HA 1 9 HIS H 2.000 . 5.000 3.539 3.136 4.004 . 0 0 "[ . 1]" 1
20 1 6 GLN HA 1 9 HIS HB2 2.000 . 4.000 3.264 2.096 4.022 0.022 8 0 "[ . 1]" 1
21 1 6 GLN HA 1 9 HIS HB3 2.000 . 5.000 3.210 2.305 4.094 . 0 0 "[ . 1]" 1
22 1 6 GLN QG 1 7 LEU H 2.000 . 5.500 3.904 2.005 4.541 . 0 0 "[ . 1]" 1
23 1 7 LEU HA 1 10 ASN HB2 2.000 . 5.000 3.695 2.983 4.843 . 0 0 "[ . 1]" 1
24 1 8 MET H 1 9 HIS H 2.000 . 4.000 2.671 2.484 2.784 . 0 0 "[ . 1]" 1
25 1 8 MET HA 1 9 HIS H 2.000 . 5.000 3.572 3.514 3.592 . 0 0 "[ . 1]" 1
26 1 8 MET HA 1 10 ASN H 2.000 . 5.000 4.503 4.065 4.956 . 0 0 "[ . 1]" 1
27 1 8 MET HA 1 11 LEU QB 2.000 . 5.500 3.407 2.150 4.860 . 0 0 "[ . 1]" 1
28 1 8 MET QB 1 9 HIS H 2.000 . 5.500 2.728 2.559 3.099 . 0 0 "[ . 1]" 1
29 1 9 HIS HB2 1 10 ASN H 2.000 . 5.000 3.657 2.948 4.702 . 0 0 "[ . 1]" 1
30 1 9 HIS HB3 1 10 ASN H 2.000 . 5.000 2.938 2.359 4.433 . 0 0 "[ . 1]" 1
31 1 10 ASN H 1 11 LEU H 2.000 . 4.000 3.193 2.407 4.007 0.007 4 0 "[ . 1]" 1
32 1 10 ASN HA 1 11 LEU H 2.000 . 5.000 2.929 2.226 3.616 . 0 0 "[ . 1]" 1
33 1 10 ASN HB2 1 11 LEU H 2.000 . 5.000 3.987 2.838 4.616 . 0 0 "[ . 1]" 1
34 1 10 ASN HB3 1 11 LEU H 2.000 . 5.000 3.849 2.248 4.510 . 0 0 "[ . 1]" 1
35 1 11 LEU HA 1 12 GLY H 2.000 . 5.000 2.644 2.199 3.604 . 0 0 "[ . 1]" 1
36 1 11 LEU QB 1 12 GLY H 2.000 . 5.500 3.617 2.398 4.057 . 0 0 "[ . 1]" 1
37 1 11 LEU HG 1 12 GLY H 2.000 . 5.000 4.378 3.532 4.991 . 0 0 "[ . 1]" 1
38 1 12 GLY H 1 13 LYS H 2.000 . 4.000 3.051 2.374 4.020 0.020 7 0 "[ . 1]" 1
39 1 12 GLY QA 1 13 LYS H 2.000 . 5.500 2.577 2.283 2.821 . 0 0 "[ . 1]" 1
40 1 12 GLY QA 1 14 HIS H 2.000 . 5.500 4.121 3.650 4.652 . 0 0 "[ . 1]" 1
41 1 12 GLY QA 1 15 LEU QD 2.000 . 5.500 2.796 1.944 3.924 0.056 10 0 "[ . 1]" 1
42 1 13 LYS H 1 14 HIS H 2.000 . 5.000 3.481 2.360 4.359 . 0 0 "[ . 1]" 1
43 1 13 LYS HA 1 14 HIS H 2.000 . 5.000 3.454 2.240 3.623 . 0 0 "[ . 1]" 1
44 1 13 LYS QB 1 14 HIS H 2.000 . 5.500 2.516 1.886 3.976 0.114 7 0 "[ . 1]" 1
45 1 14 HIS H 1 15 LEU H 2.000 . 5.000 2.676 2.042 3.649 . 0 0 "[ . 1]" 1
46 1 14 HIS HA 1 15 LEU H 2.000 . 5.000 3.068 2.255 3.612 . 0 0 "[ . 1]" 1
47 1 14 HIS HB2 1 15 LEU H 2.000 . 5.000 4.145 3.097 4.642 . 0 0 "[ . 1]" 1
48 1 14 HIS HB3 1 15 LEU H 2.000 . 5.000 4.030 2.819 4.584 . 0 0 "[ . 1]" 1
49 1 15 LEU H 1 16 ASN H 2.000 . 4.000 3.534 2.344 4.258 0.258 8 0 "[ . 1]" 1
50 1 15 LEU HA 1 16 ASN H 2.000 . 5.000 2.488 2.187 3.612 . 0 0 "[ . 1]" 1
51 1 15 LEU QB 1 16 ASN H 2.000 . 5.500 3.482 1.929 4.001 0.071 8 0 "[ . 1]" 1
52 1 15 LEU QD 1 16 ASN H 2.000 . 5.500 3.567 2.078 3.918 . 0 0 "[ . 1]" 1
53 1 15 LEU QD 1 19 GLU HA 2.000 . 5.500 3.410 1.814 4.061 0.186 10 0 "[ . 1]" 1
54 1 15 LEU QD 1 19 GLU QB 2.000 . 5.500 2.001 1.770 2.422 0.230 2 0 "[ . 1]" 1
55 1 15 LEU QD 1 20 ARG H 2.000 . 5.500 3.415 2.489 4.078 . 0 0 "[ . 1]" 1
56 1 15 LEU QD 1 23 TRP HB2 2.000 . 5.500 2.573 2.039 3.489 . 0 0 "[ . 1]" 1
57 1 15 LEU QD 1 23 TRP HB3 2.000 . 5.500 2.727 2.056 3.924 . 0 0 "[ . 1]" 1
58 1 15 LEU QD 1 23 TRP HD1 2.000 . 5.500 3.262 2.024 4.119 . 0 0 "[ . 1]" 1
59 1 15 LEU HG 1 16 ASN H 2.000 . 5.000 4.687 4.091 5.048 0.048 4 0 "[ . 1]" 1
60 1 15 LEU HG 1 19 GLU QB 2.000 . 5.500 3.632 2.371 4.654 . 0 0 "[ . 1]" 1
61 1 16 ASN H 1 17 SER H 2.000 . 4.000 2.850 2.244 3.858 . 0 0 "[ . 1]" 1
62 1 16 ASN H 1 19 GLU QB 2.000 . 4.500 2.675 1.908 4.141 0.092 8 0 "[ . 1]" 1
63 1 16 ASN HB2 1 17 SER H 2.000 . 5.000 3.084 2.135 4.534 . 0 0 "[ . 1]" 1
64 1 16 ASN HB3 1 17 SER H 2.000 . 5.000 3.549 2.312 4.409 . 0 0 "[ . 1]" 1
65 1 17 SER HA 1 19 GLU H 2.000 . 5.000 4.507 4.057 4.816 . 0 0 "[ . 1]" 1
66 1 17 SER HA 1 20 ARG H 2.000 . 5.000 3.855 3.485 4.317 . 0 0 "[ . 1]" 1
67 1 17 SER HA 1 20 ARG HB2 2.000 . 5.000 4.174 2.726 5.158 0.158 3 0 "[ . 1]" 1
68 1 17 SER HA 1 20 ARG HB3 2.000 . 5.000 4.178 3.286 5.021 0.021 3 0 "[ . 1]" 1
69 1 17 SER HA 1 20 ARG QD 2.000 . 5.500 4.239 2.664 4.994 . 0 0 "[ . 1]" 1
70 1 18 MET HA 1 19 GLU H 2.000 . 5.000 3.546 3.512 3.606 . 0 0 "[ . 1]" 1
71 1 18 MET HA 1 20 ARG H 2.000 . 5.000 4.295 3.463 4.992 . 0 0 "[ . 1]" 1
72 1 18 MET HA 1 21 VAL H 2.000 . 4.000 3.848 3.543 4.137 0.137 2 0 "[ . 1]" 1
73 1 18 MET HA 1 21 VAL HB 2.000 . 4.000 4.072 3.871 4.302 0.302 10 0 "[ . 1]" 1
74 1 18 MET HA 1 21 VAL MG1 2.000 . 4.500 1.934 1.723 2.130 0.277 10 0 "[ . 1]" 1
75 1 18 MET HA 1 21 VAL MG2 2.000 . 5.500 4.298 4.010 4.480 . 0 0 "[ . 1]" 1
76 1 18 MET HA 1 22 GLU H 2.000 . 5.000 3.996 2.513 4.786 . 0 0 "[ . 1]" 1
77 1 18 MET QB 1 19 GLU H 2.000 . 5.500 2.948 2.139 3.622 . 0 0 "[ . 1]" 1
78 1 19 GLU H 1 20 ARG H 2.000 . 5.000 2.562 2.336 2.729 . 0 0 "[ . 1]" 1
79 1 19 GLU H 1 21 VAL H 2.000 . 5.000 4.375 3.739 4.756 . 0 0 "[ . 1]" 1
80 1 19 GLU QB 1 20 ARG H 2.000 . 5.500 2.919 2.410 3.860 . 0 0 "[ . 1]" 1
81 1 20 ARG H 1 21 VAL H 2.000 . 3.000 2.749 2.383 2.981 . 0 0 "[ . 1]" 1
82 1 20 ARG H 1 21 VAL MG1 2.000 . 5.500 3.447 2.750 3.898 . 0 0 "[ . 1]" 1
83 1 20 ARG HA 1 21 VAL H 2.000 . 5.000 3.356 2.835 3.574 . 0 0 "[ . 1]" 1
84 1 20 ARG HA 1 21 VAL MG1 2.000 . 5.500 4.654 4.486 4.781 . 0 0 "[ . 1]" 1
85 1 20 ARG HA 1 23 TRP HB2 2.000 . 4.000 3.645 2.931 4.210 0.210 10 0 "[ . 1]" 1
86 1 20 ARG HA 1 23 TRP HB3 2.000 . 3.000 2.495 1.885 3.015 0.115 3 0 "[ . 1]" 1
87 1 20 ARG HA 1 23 TRP HE3 2.000 . 5.000 4.086 2.058 5.545 0.545 7 2 "[ - . + 1]" 1
88 1 20 ARG HA 1 24 LEU H 2.000 . 5.000 4.185 3.413 4.933 . 0 0 "[ . 1]" 1
89 1 20 ARG HB2 1 21 VAL H 2.000 . 5.000 3.734 2.580 4.589 . 0 0 "[ . 1]" 1
90 1 20 ARG HB3 1 21 VAL H 2.000 . 5.000 3.426 2.107 4.688 . 0 0 "[ . 1]" 1
91 1 20 ARG QD 1 21 VAL H 2.000 . 5.500 4.509 3.268 4.969 . 0 0 "[ . 1]" 1
92 1 21 VAL H 1 22 GLU H 2.000 . 3.000 2.659 2.100 2.999 . 0 0 "[ . 1]" 1
93 1 21 VAL HA 1 22 GLU H 2.000 . 5.000 3.614 3.591 3.646 . 0 0 "[ . 1]" 1
94 1 21 VAL HA 1 23 TRP H 2.000 . 5.000 4.452 4.089 4.629 . 0 0 "[ . 1]" 1
95 1 21 VAL HA 1 24 LEU H 2.000 . 5.000 3.591 3.352 3.821 . 0 0 "[ . 1]" 1
96 1 21 VAL HA 1 24 LEU QB 2.000 . 4.500 2.955 2.408 3.710 . 0 0 "[ . 1]" 1
97 1 21 VAL HA 1 24 LEU HG 2.000 . 4.000 4.148 4.005 4.285 0.285 6 0 "[ . 1]" 1
98 1 21 VAL HA 1 25 ARG H 2.000 . 5.000 4.477 3.961 5.046 0.046 10 0 "[ . 1]" 1
99 1 21 VAL HB 1 22 GLU H 2.000 . 5.000 3.987 3.881 4.064 . 0 0 "[ . 1]" 1
100 1 21 VAL MG1 1 22 GLU H 2.000 . 5.500 1.990 1.883 2.105 0.117 10 0 "[ . 1]" 1
101 1 22 GLU H 1 23 TRP H 2.000 . 5.000 2.558 2.349 2.757 . 0 0 "[ . 1]" 1
102 1 22 GLU HA 1 23 TRP H 2.000 . 5.000 3.569 3.533 3.589 . 0 0 "[ . 1]" 1
103 1 22 GLU HA 1 24 LEU H 2.000 . 5.000 4.344 4.096 4.523 . 0 0 "[ . 1]" 1
104 1 22 GLU HA 1 25 ARG H 2.000 . 4.000 3.233 3.052 3.502 . 0 0 "[ . 1]" 1
105 1 22 GLU HA 1 25 ARG QB 2.000 . 3.500 2.379 1.904 2.765 0.096 2 0 "[ . 1]" 1
106 1 22 GLU HA 1 25 ARG QD 2.000 . 4.500 2.502 1.861 3.643 0.139 1 0 "[ . 1]" 1
107 1 22 GLU HA 1 25 ARG HE 2.000 . 5.000 3.777 2.044 5.063 0.063 3 0 "[ . 1]" 1
108 1 22 GLU HA 1 25 ARG HG2 2.000 . 5.000 4.582 3.666 5.180 0.180 8 0 "[ . 1]" 1
109 1 22 GLU HA 1 25 ARG HG3 2.000 . 5.000 4.540 3.953 5.013 0.013 10 0 "[ . 1]" 1
110 1 22 GLU HA 1 26 LYS H 2.000 . 5.000 4.226 3.478 4.810 . 0 0 "[ . 1]" 1
111 1 23 TRP HA 1 24 LEU H 2.000 . 5.000 3.571 3.541 3.601 . 0 0 "[ . 1]" 1
112 1 23 TRP HA 1 26 LYS H 2.000 . 4.000 3.721 3.462 4.065 0.065 6 0 "[ . 1]" 1
113 1 23 TRP HA 1 26 LYS QB 2.000 . 4.500 3.196 2.408 4.012 . 0 0 "[ . 1]" 1
114 1 23 TRP HB2 1 24 LEU H 2.000 . 5.000 4.016 3.619 4.184 . 0 0 "[ . 1]" 1
115 1 23 TRP HB3 1 24 LEU H 2.000 . 5.000 2.858 2.233 3.709 . 0 0 "[ . 1]" 1
116 1 23 TRP HD1 1 24 LEU QD 2.000 . 5.500 3.922 2.883 4.359 . 0 0 "[ . 1]" 1
117 1 23 TRP HE1 1 27 LYS QD 2.000 . 5.500 4.107 2.265 5.007 . 0 0 "[ . 1]" 1
118 1 23 TRP HE1 1 27 LYS HE2 2.000 . 5.000 4.443 2.104 5.377 0.377 8 0 "[ . 1]" 1
119 1 23 TRP HE1 1 27 LYS HE3 2.000 . 5.000 4.520 2.671 5.229 0.229 8 0 "[ . 1]" 1
120 1 23 TRP HE3 1 24 LEU H 2.000 . 5.000 3.666 2.808 4.918 . 0 0 "[ . 1]" 1
121 1 23 TRP HE3 1 24 LEU HA 2.000 . 5.000 3.902 1.855 4.594 0.145 6 0 "[ . 1]" 1
122 1 23 TRP HE3 1 24 LEU QD 2.000 . 5.500 2.407 1.672 3.844 0.328 6 0 "[ . 1]" 1
123 1 23 TRP HZ2 1 24 LEU QD 2.000 . 5.500 3.500 2.365 4.404 . 0 0 "[ . 1]" 1
124 1 23 TRP HZ3 1 24 LEU HA 2.000 . 5.000 4.701 2.883 5.374 0.374 9 0 "[ . 1]" 1
125 1 23 TRP HZ3 1 24 LEU QD 2.000 . 5.500 2.723 1.821 4.185 0.179 6 0 "[ . 1]" 1
126 1 24 LEU H 1 26 LYS H 2.000 . 5.000 4.256 3.933 4.508 . 0 0 "[ . 1]" 1
127 1 24 LEU HA 1 25 ARG H 2.000 . 5.000 3.576 3.543 3.606 . 0 0 "[ . 1]" 1
128 1 24 LEU HA 1 26 LYS H 2.000 . 5.000 4.406 4.105 4.763 . 0 0 "[ . 1]" 1
129 1 24 LEU HA 1 27 LYS H 2.000 . 4.000 3.416 2.974 4.059 0.059 2 0 "[ . 1]" 1
130 1 24 LEU HA 1 27 LYS HB3 2.000 . 5.000 2.597 1.930 3.156 0.070 8 0 "[ . 1]" 1
131 1 24 LEU HA 1 27 LYS QG 2.000 . 4.500 3.957 3.693 4.041 . 0 0 "[ . 1]" 1
132 1 24 LEU HA 1 28 LEU H 2.000 . 5.000 3.893 3.334 4.471 . 0 0 "[ . 1]" 1
133 1 25 ARG H 1 26 LYS H 2.000 . 3.000 2.729 2.663 2.839 . 0 0 "[ . 1]" 1
134 1 25 ARG HA 1 26 LYS H 2.000 . 5.000 3.580 3.559 3.608 . 0 0 "[ . 1]" 1
135 1 25 ARG HA 1 29 GLN H 2.000 . 5.000 4.400 3.821 5.026 0.026 7 0 "[ . 1]" 1
136 1 25 ARG QB 1 26 LYS H 2.000 . 5.500 2.716 2.445 3.390 . 0 0 "[ . 1]" 1
137 1 25 ARG QD 1 26 LYS H 2.000 . 5.500 4.437 3.863 4.868 . 0 0 "[ . 1]" 1
138 1 26 LYS H 1 27 LYS HB2 2.000 . 5.000 4.641 3.683 5.034 0.034 8 0 "[ . 1]" 1
139 1 26 LYS H 1 27 LYS HB3 2.000 . 5.000 4.941 4.171 5.207 0.207 10 0 "[ . 1]" 1
140 1 26 LYS HA 1 27 LYS H 2.000 . 5.000 3.487 2.724 3.604 . 0 0 "[ . 1]" 1
141 1 26 LYS HA 1 29 GLN H 2.000 . 4.000 3.574 3.359 4.127 0.127 2 0 "[ . 1]" 1
142 1 26 LYS HA 1 29 GLN QB 2.000 . 5.500 3.265 2.801 4.008 . 0 0 "[ . 1]" 1
143 1 26 LYS HA 1 29 GLN QG 2.000 . 5.500 3.804 1.935 5.000 0.065 5 0 "[ . 1]" 1
144 1 26 LYS QB 1 27 LYS H 2.000 . 5.500 2.766 2.463 3.900 . 0 0 "[ . 1]" 1
145 1 27 LYS HA 1 28 LEU H 2.000 . 5.000 3.586 3.569 3.610 . 0 0 "[ . 1]" 1
146 1 27 LYS HA 1 30 ASP H 2.000 . 4.000 3.696 3.180 4.023 0.023 2 0 "[ . 1]" 1
147 1 27 LYS HA 1 30 ASP HB2 2.000 . 4.000 3.007 2.352 4.020 0.020 5 0 "[ . 1]" 1
148 1 27 LYS QG 1 28 LEU H 2.000 . 5.500 3.946 3.383 4.518 . 0 0 "[ . 1]" 1
149 1 28 LEU HA 1 31 VAL H 2.000 . 5.000 4.379 3.345 5.106 0.106 8 0 "[ . 1]" 1
150 1 28 LEU QB 1 29 GLN H 2.000 . 5.500 2.599 2.486 2.742 . 0 0 "[ . 1]" 1
151 1 28 LEU QD 1 29 GLN H 2.000 . 5.500 3.897 3.326 4.155 . 0 0 "[ . 1]" 1
152 1 28 LEU HG 1 29 GLN H 2.000 . 5.000 4.655 4.246 5.099 0.099 9 0 "[ . 1]" 1
153 1 29 GLN H 1 30 ASP H 2.000 . 4.000 2.792 2.596 3.049 . 0 0 "[ . 1]" 1
154 1 29 GLN HA 1 32 HIS HB3 2.000 . 4.000 3.130 1.992 4.094 0.094 3 0 "[ . 1]" 1
155 1 30 ASP H 1 31 VAL H 2.000 . 4.000 2.703 2.424 2.937 . 0 0 "[ . 1]" 1
156 1 30 ASP HA 1 31 VAL H 2.000 . 5.000 3.606 3.594 3.616 . 0 0 "[ . 1]" 1
157 1 30 ASP HB2 1 31 VAL H 2.000 . 5.000 2.739 2.303 3.382 . 0 0 "[ . 1]" 1
158 1 30 ASP HB3 1 31 VAL H 2.000 . 5.000 2.995 2.239 3.675 . 0 0 "[ . 1]" 1
159 1 31 VAL H 1 32 HIS H 2.000 . 3.000 2.690 2.206 3.050 0.050 9 0 "[ . 1]" 1
160 1 31 VAL HA 1 32 HIS H 2.000 . 5.000 3.467 2.512 3.616 . 0 0 "[ . 1]" 1
161 1 31 VAL HA 1 33 ASN H 2.000 . 5.000 4.402 3.897 4.766 . 0 0 "[ . 1]" 1
162 1 31 VAL HA 1 34 PHE H 2.000 . 5.000 4.110 3.226 5.133 0.133 9 0 "[ . 1]" 1
163 1 31 VAL HA 1 34 PHE QB 2.000 . 4.500 2.784 1.948 3.818 0.052 1 0 "[ . 1]" 1
164 1 31 VAL HA 1 34 PHE QD 2.000 . 5.500 3.229 2.040 4.761 . 0 0 "[ . 1]" 1
165 1 31 VAL HB 1 32 HIS H 2.000 . 5.000 3.071 2.006 4.425 . 0 0 "[ . 1]" 1
166 1 31 VAL QG 1 32 HIS H 2.000 . 5.500 3.048 2.243 3.680 . 0 0 "[ . 1]" 1
167 1 32 HIS H 1 33 ASN H 2.000 . 4.000 2.875 2.689 3.581 . 0 0 "[ . 1]" 1
168 1 32 HIS HA 1 33 ASN H 2.000 . 5.000 3.385 2.538 3.598 . 0 0 "[ . 1]" 1
169 1 32 HIS HB2 1 33 ASN H 2.000 . 5.000 3.655 2.543 4.683 . 0 0 "[ . 1]" 1
170 1 32 HIS HB3 1 33 ASN H 2.000 . 5.000 3.202 2.441 4.686 . 0 0 "[ . 1]" 1
171 1 33 ASN H 1 34 PHE H 2.000 . 4.000 3.082 2.378 3.618 . 0 0 "[ . 1]" 1
172 1 33 ASN HA 1 34 PHE H 2.000 . 5.000 3.026 2.543 3.606 . 0 0 "[ . 1]" 1
173 1 33 ASN HB2 1 34 PHE H 2.000 . 5.000 3.882 2.343 4.691 . 0 0 "[ . 1]" 1
174 1 33 ASN HB3 1 34 PHE H 2.000 . 5.000 3.998 3.146 4.497 . 0 0 "[ . 1]" 1
175 1 34 PHE HA 1 35 VAL H 2.000 . 5.000 2.975 2.199 3.614 . 0 0 "[ . 1]" 1
176 1 34 PHE QB 1 35 VAL H 2.000 . 5.500 3.148 2.148 4.044 . 0 0 "[ . 1]" 1
177 1 35 VAL H 1 36 ALA H 2.000 . 3.000 2.514 2.058 3.198 0.198 7 0 "[ . 1]" 1
178 1 35 VAL HA 1 36 ALA H 2.000 . 5.000 3.335 2.644 3.643 . 0 0 "[ . 1]" 1
179 1 35 VAL HA 1 36 ALA MB 2.000 . 5.500 4.325 3.875 4.628 . 0 0 "[ . 1]" 1
180 1 35 VAL HB 1 36 ALA H 2.000 . 5.000 3.548 2.156 4.436 . 0 0 "[ . 1]" 1
181 1 36 ALA HA 1 37 LEU H 2.000 . 5.000 2.938 2.241 3.619 . 0 0 "[ . 1]" 1
182 1 36 ALA MB 1 37 LEU H 2.000 . 5.500 2.908 2.160 3.753 . 0 0 "[ . 1]" 1
183 1 37 LEU HA 1 38 GLY H 2.000 . 5.000 2.666 2.196 3.623 . 0 0 "[ . 1]" 1
184 1 37 LEU QB 1 38 GLY H 2.000 . 5.500 3.208 2.070 3.896 . 0 0 "[ . 1]" 1
185 1 37 LEU HG 1 38 GLY H 2.000 . 5.000 3.804 1.972 4.676 0.028 3 0 "[ . 1]" 1
186 1 38 GLY H 1 39 ALA H 2.000 . 4.000 3.071 2.270 3.801 . 0 0 "[ . 1]" 1
187 1 38 GLY QA 1 39 ALA H 2.000 . 5.500 2.522 2.328 2.691 . 0 0 "[ . 1]" 1
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