NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
401064 |
1vb8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vb8
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 155
_Distance_constraint_stats_list.Viol_count 135
_Distance_constraint_stats_list.Viol_total 155.750
_Distance_constraint_stats_list.Viol_max 0.349
_Distance_constraint_stats_list.Viol_rms 0.0154
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0577
_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 CYS 0.081 0.057 18 0 "[ . 1 . 2]"
1 2 ALA 0.074 0.057 18 0 "[ . 1 . 2]"
1 3 GLU 0.108 0.103 19 0 "[ . 1 . 2]"
1 4 SER 2.266 0.155 10 0 "[ . 1 . 2]"
1 5 CYS 0.162 0.036 20 0 "[ . 1 . 2]"
1 6 VAL 2.292 0.137 2 0 "[ . 1 . 2]"
1 7 TRP 2.166 0.349 10 0 "[ . 1 . 2]"
1 8 ILE 0.197 0.051 20 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.401 0.086 14 0 "[ . 1 . 2]"
1 11 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.022 0.013 20 0 "[ . 1 . 2]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.009 0.009 13 0 "[ . 1 . 2]"
1 18 CYS 0.477 0.077 12 0 "[ . 1 . 2]"
1 19 SER 0.451 0.086 14 0 "[ . 1 . 2]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 SER 0.179 0.071 4 0 "[ . 1 . 2]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LYS 2.025 0.137 2 0 "[ . 1 . 2]"
1 24 VAL 2.491 0.155 10 0 "[ . 1 . 2]"
1 25 CYS 0.122 0.103 19 0 "[ . 1 . 2]"
1 26 TYR 0.156 0.059 1 0 "[ . 1 . 2]"
1 27 ASN 0.927 0.095 14 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 PRO 0.529 0.095 14 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 CYS HA 1 2 ALA H 0.000 . 3.500 2.212 2.138 2.325 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HB2 1 2 ALA H 0.000 . 4.000 3.804 3.634 4.057 0.057 18 0 "[ . 1 . 2]" 1
3 1 1 CYS HB2 1 25 CYS HB2 0.000 . 6.000 2.828 2.317 3.506 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS HB3 1 2 ALA H 0.000 . 4.700 3.156 2.738 3.521 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS HB3 1 18 CYS HB2 0.000 . 4.700 3.731 3.454 4.184 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS HB3 1 18 CYS HB3 0.000 . 6.000 3.404 3.204 3.751 . 0 0 "[ . 1 . 2]" 1
7 1 1 CYS HB3 1 25 CYS HB2 0.000 . 4.700 3.978 2.904 4.712 0.012 14 0 "[ . 1 . 2]" 1
8 1 2 ALA H 1 3 GLU H 0.000 . 4.000 3.421 2.471 3.597 . 0 0 "[ . 1 . 2]" 1
9 1 2 ALA HA 1 3 GLU H 0.000 . 3.500 2.687 2.541 3.505 0.005 15 0 "[ . 1 . 2]" 1
10 1 2 ALA MB 1 3 GLU H 0.000 . 7.700 3.628 2.803 3.719 . 0 0 "[ . 1 . 2]" 1
11 1 3 GLU H 1 25 CYS HB3 0.000 . 6.000 5.418 4.576 6.103 0.103 19 0 "[ . 1 . 2]" 1
12 1 3 GLU HA 1 4 SER H 0.000 . 3.000 2.182 2.121 2.338 . 0 0 "[ . 1 . 2]" 1
13 1 3 GLU QB 1 4 SER H 0.000 . 6.700 3.503 2.927 3.838 . 0 0 "[ . 1 . 2]" 1
14 1 3 GLU QB 1 25 CYS HB2 0.000 . 5.000 2.692 2.246 3.564 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLU QB 1 25 CYS HB3 0.000 . 5.700 3.852 3.567 4.403 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLU QG 1 4 SER H 0.000 . 5.700 2.995 1.916 3.464 . 0 0 "[ . 1 . 2]" 1
17 1 4 SER HA 1 5 CYS H 0.000 . 3.000 2.178 2.133 2.246 . 0 0 "[ . 1 . 2]" 1
18 1 4 SER HB2 1 5 CYS H 0.000 . 6.000 4.316 3.678 4.538 . 0 0 "[ . 1 . 2]" 1
19 1 4 SER HB2 1 5 CYS QB 0.000 . 7.000 6.489 6.045 6.689 . 0 0 "[ . 1 . 2]" 1
20 1 4 SER HB2 1 25 CYS H 0.000 . 6.000 4.440 3.274 4.933 . 0 0 "[ . 1 . 2]" 1
21 1 4 SER HB3 1 5 CYS H 0.000 . 6.000 3.970 3.651 4.375 . 0 0 "[ . 1 . 2]" 1
22 1 4 SER HB3 1 24 VAL HB 0.000 . 4.000 4.113 4.039 4.155 0.155 10 0 "[ . 1 . 2]" 1
23 1 4 SER HB3 1 25 CYS H 0.000 . 6.000 5.247 4.585 5.530 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS H 1 6 VAL H 0.000 . 4.000 3.060 2.483 3.693 . 0 0 "[ . 1 . 2]" 1
25 1 5 CYS H 1 6 VAL MG1 0.000 . 7.000 5.684 4.262 6.117 . 0 0 "[ . 1 . 2]" 1
26 1 5 CYS H 1 24 VAL HA 0.000 . 4.700 2.138 1.542 2.786 . 0 0 "[ . 1 . 2]" 1
27 1 5 CYS H 1 24 VAL QG 0.000 . 6.700 3.896 3.463 4.374 . 0 0 "[ . 1 . 2]" 1
28 1 5 CYS HA 1 6 VAL H 0.000 . 3.500 3.004 2.418 3.536 0.036 20 0 "[ . 1 . 2]" 1
29 1 5 CYS HA 1 7 TRP H 0.000 . 6.000 3.558 3.157 4.330 . 0 0 "[ . 1 . 2]" 1
30 1 5 CYS HA 1 8 ILE H 0.000 . 6.000 3.518 3.047 4.004 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS HA 1 10 CYS QB 0.000 . 7.000 5.725 4.968 6.608 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS QB 1 6 VAL MG2 0.000 . 6.000 4.585 3.991 5.748 . 0 0 "[ . 1 . 2]" 1
33 1 5 CYS QB 1 9 PRO HA 0.000 . 5.700 2.062 1.440 4.047 . 0 0 "[ . 1 . 2]" 1
34 1 5 CYS QB 1 10 CYS H 0.000 . 7.000 3.103 1.919 4.486 . 0 0 "[ . 1 . 2]" 1
35 1 5 CYS QB 1 10 CYS HA 0.000 . 7.000 4.807 3.792 6.116 . 0 0 "[ . 1 . 2]" 1
36 1 5 CYS QB 1 20 CYS QB 0.000 . 6.700 3.170 1.557 3.835 . 0 0 "[ . 1 . 2]" 1
37 1 5 CYS QB 1 23 LYS HA 0.000 . 5.700 3.550 2.345 4.533 . 0 0 "[ . 1 . 2]" 1
38 1 6 VAL H 1 7 TRP H 0.000 . 3.500 2.819 2.156 3.584 0.084 14 0 "[ . 1 . 2]" 1
39 1 6 VAL H 1 7 TRP QB 0.000 . 5.700 5.190 4.246 5.779 0.079 14 0 "[ . 1 . 2]" 1
40 1 6 VAL H 1 8 ILE H 0.000 . 4.700 4.205 3.196 4.751 0.051 20 0 "[ . 1 . 2]" 1
41 1 6 VAL H 1 23 LYS HA 0.000 . 4.500 4.041 2.375 4.637 0.137 2 0 "[ . 1 . 2]" 1
42 1 6 VAL HA 1 23 LYS QB 0.000 . 5.700 3.227 2.257 5.255 . 0 0 "[ . 1 . 2]" 1
43 1 6 VAL HA 1 23 LYS QE 0.000 . 7.000 4.140 1.809 6.774 . 0 0 "[ . 1 . 2]" 1
44 1 6 VAL HA 1 23 LYS QG 0.000 . 5.700 1.927 1.344 4.458 . 0 0 "[ . 1 . 2]" 1
45 1 6 VAL HB 1 7 TRP H 0.000 . 4.000 2.686 2.219 4.003 0.003 18 0 "[ . 1 . 2]" 1
46 1 6 VAL HB 1 7 TRP HD1 0.000 . 4.000 3.549 2.988 4.091 0.091 18 0 "[ . 1 . 2]" 1
47 1 6 VAL MG1 1 7 TRP HD1 0.000 . 7.000 3.728 1.566 5.383 . 0 0 "[ . 1 . 2]" 1
48 1 6 VAL MG2 1 7 TRP H 0.000 . 5.700 3.523 2.539 4.050 . 0 0 "[ . 1 . 2]" 1
49 1 6 VAL MG2 1 7 TRP HA 0.000 . 7.700 5.321 4.078 5.549 . 0 0 "[ . 1 . 2]" 1
50 1 6 VAL MG2 1 7 TRP HD1 0.000 . 5.000 4.359 2.153 5.020 0.020 10 0 "[ . 1 . 2]" 1
51 1 6 VAL MG2 1 7 TRP HE1 0.000 . 5.700 4.570 3.047 5.728 0.028 14 0 "[ . 1 . 2]" 1
52 1 6 VAL MG2 1 24 VAL QG 0.000 . 7.700 4.138 3.153 4.740 . 0 0 "[ . 1 . 2]" 1
53 1 7 TRP H 1 8 ILE H 0.000 . 3.000 2.057 1.772 2.426 . 0 0 "[ . 1 . 2]" 1
54 1 7 TRP H 1 23 LYS QG 0.000 . 5.000 4.907 4.486 5.124 0.124 18 0 "[ . 1 . 2]" 1
55 1 7 TRP HA 1 7 TRP HE3 0.000 . 3.500 2.832 2.220 3.849 0.349 10 0 "[ . 1 . 2]" 1
56 1 7 TRP HA 1 8 ILE H 0.000 . 6.000 3.526 3.111 3.571 . 0 0 "[ . 1 . 2]" 1
57 1 7 TRP QB 1 8 ILE H 0.000 . 5.700 2.504 2.042 3.844 . 0 0 "[ . 1 . 2]" 1
58 1 8 ILE HA 1 9 PRO QD 0.000 . 5.000 1.890 1.774 2.197 . 0 0 "[ . 1 . 2]" 1
59 1 8 ILE HA 1 9 PRO QG 0.000 . 5.700 3.786 3.606 4.121 . 0 0 "[ . 1 . 2]" 1
60 1 9 PRO HA 1 10 CYS H 0.000 . 3.000 2.263 2.163 2.468 . 0 0 "[ . 1 . 2]" 1
61 1 9 PRO QB 1 10 CYS H 0.000 . 5.000 2.888 2.368 3.114 . 0 0 "[ . 1 . 2]" 1
62 1 9 PRO QG 1 10 CYS H 0.000 . 5.700 4.510 4.010 4.691 . 0 0 "[ . 1 . 2]" 1
63 1 10 CYS H 1 20 CYS QB 0.000 . 5.700 4.638 3.602 5.241 . 0 0 "[ . 1 . 2]" 1
64 1 10 CYS HA 1 11 THR H 0.000 . 3.500 2.202 2.122 2.370 . 0 0 "[ . 1 . 2]" 1
65 1 10 CYS HB2 1 14 ALA MB 0.000 . 7.000 2.802 2.226 4.892 . 0 0 "[ . 1 . 2]" 1
66 1 10 CYS HB2 1 19 SER HA 0.000 . 4.700 4.563 3.870 4.786 0.086 14 0 "[ . 1 . 2]" 1
67 1 10 CYS HB3 1 11 THR H 0.000 . 6.000 3.194 2.573 3.783 . 0 0 "[ . 1 . 2]" 1
68 1 10 CYS HB3 1 13 THR H 0.000 . 6.000 3.530 3.128 3.984 . 0 0 "[ . 1 . 2]" 1
69 1 11 THR H 1 12 VAL H 0.000 . 3.500 1.858 1.733 2.190 . 0 0 "[ . 1 . 2]" 1
70 1 11 THR HA 1 12 VAL H 0.000 . 4.000 3.508 3.459 3.566 . 0 0 "[ . 1 . 2]" 1
71 1 11 THR HA 1 14 ALA MB 0.000 . 5.700 2.506 2.146 3.299 . 0 0 "[ . 1 . 2]" 1
72 1 11 THR HB 1 12 VAL H 0.000 . 4.000 2.918 2.648 3.184 . 0 0 "[ . 1 . 2]" 1
73 1 11 THR MG 1 12 VAL H 0.000 . 5.700 4.076 3.944 4.208 . 0 0 "[ . 1 . 2]" 1
74 1 12 VAL H 1 13 THR H 0.000 . 4.000 2.551 2.355 2.744 . 0 0 "[ . 1 . 2]" 1
75 1 12 VAL HA 1 14 ALA H 0.000 . 4.700 3.924 3.456 4.095 . 0 0 "[ . 1 . 2]" 1
76 1 12 VAL HB 1 13 THR H 0.000 . 4.700 2.536 2.149 3.924 . 0 0 "[ . 1 . 2]" 1
77 1 12 VAL QG 1 13 THR H 0.000 . 8.000 2.977 1.826 3.298 . 0 0 "[ . 1 . 2]" 1
78 1 13 THR H 1 14 ALA H 0.000 . 4.000 2.466 2.317 2.584 . 0 0 "[ . 1 . 2]" 1
79 1 13 THR HA 1 14 ALA H 0.000 . 4.700 3.237 3.135 3.325 . 0 0 "[ . 1 . 2]" 1
80 1 13 THR HA 1 16 LEU H 0.000 . 4.700 3.311 3.171 3.442 . 0 0 "[ . 1 . 2]" 1
81 1 13 THR HA 1 16 LEU HG 0.000 . 7.700 4.679 2.616 5.884 . 0 0 "[ . 1 . 2]" 1
82 1 13 THR HA 1 18 CYS H 0.000 . 6.000 4.952 4.614 5.362 . 0 0 "[ . 1 . 2]" 1
83 1 14 ALA H 1 15 LEU H 0.000 . 3.500 2.595 2.548 2.658 . 0 0 "[ . 1 . 2]" 1
84 1 14 ALA H 1 15 LEU HA 0.000 . 6.000 5.229 5.180 5.283 . 0 0 "[ . 1 . 2]" 1
85 1 14 ALA H 1 15 LEU QB 0.000 . 7.000 4.457 4.243 5.129 . 0 0 "[ . 1 . 2]" 1
86 1 14 ALA H 1 16 LEU H 0.000 . 4.000 3.897 3.769 3.992 . 0 0 "[ . 1 . 2]" 1
87 1 14 ALA HA 1 17 GLY H 0.000 . 4.000 3.714 3.018 4.009 0.009 13 0 "[ . 1 . 2]" 1
88 1 14 ALA HA 1 18 CYS H 0.000 . 4.000 3.601 2.997 4.013 0.013 20 0 "[ . 1 . 2]" 1
89 1 14 ALA MB 1 15 LEU H 0.000 . 4.500 2.714 2.571 2.901 . 0 0 "[ . 1 . 2]" 1
90 1 15 LEU H 1 16 LEU H 0.000 . 4.000 2.529 2.479 2.584 . 0 0 "[ . 1 . 2]" 1
91 1 15 LEU HA 1 16 LEU H 0.000 . 4.700 3.341 3.264 3.395 . 0 0 "[ . 1 . 2]" 1
92 1 16 LEU H 1 17 GLY H 0.000 . 3.500 2.311 2.022 2.412 . 0 0 "[ . 1 . 2]" 1
93 1 16 LEU H 1 17 GLY QA 0.000 . 5.700 4.254 3.999 4.316 . 0 0 "[ . 1 . 2]" 1
94 1 16 LEU H 1 18 CYS H 0.000 . 4.700 3.323 3.156 3.680 . 0 0 "[ . 1 . 2]" 1
95 1 16 LEU HA 1 17 GLY H 0.000 . 4.000 3.236 3.150 3.370 . 0 0 "[ . 1 . 2]" 1
96 1 17 GLY H 1 18 CYS H 0.000 . 3.500 2.531 2.346 2.674 . 0 0 "[ . 1 . 2]" 1
97 1 17 GLY H 1 18 CYS HA 0.000 . 6.000 5.111 4.957 5.174 . 0 0 "[ . 1 . 2]" 1
98 1 17 GLY QA 1 18 CYS H 0.000 . 5.700 2.887 2.654 2.921 . 0 0 "[ . 1 . 2]" 1
99 1 18 CYS HA 1 19 SER H 0.000 . 3.000 2.156 2.121 2.259 . 0 0 "[ . 1 . 2]" 1
100 1 18 CYS HA 1 26 TYR H 0.000 . 4.700 3.889 3.533 4.759 0.059 1 0 "[ . 1 . 2]" 1
101 1 18 CYS HA 1 27 ASN HB2 0.000 . 4.000 2.126 1.478 3.511 . 0 0 "[ . 1 . 2]" 1
102 1 18 CYS HA 1 27 ASN HB3 0.000 . 4.700 2.546 1.744 3.109 . 0 0 "[ . 1 . 2]" 1
103 1 18 CYS HB2 1 19 SER H 0.000 . 6.000 4.433 4.325 4.550 . 0 0 "[ . 1 . 2]" 1
104 1 18 CYS HB2 1 25 CYS HB2 0.000 . 4.700 3.952 3.274 4.707 0.007 1 0 "[ . 1 . 2]" 1
105 1 18 CYS HB2 1 25 CYS HB3 0.000 . 4.700 3.056 2.516 3.511 . 0 0 "[ . 1 . 2]" 1
106 1 18 CYS HB2 1 27 ASN HB3 0.000 . 4.700 4.542 4.047 4.777 0.077 12 0 "[ . 1 . 2]" 1
107 1 18 CYS HB3 1 19 SER H 0.000 . 4.700 3.717 3.285 4.044 . 0 0 "[ . 1 . 2]" 1
108 1 18 CYS HB3 1 25 CYS HB2 0.000 . 4.000 2.906 1.842 3.598 . 0 0 "[ . 1 . 2]" 1
109 1 18 CYS HB3 1 25 CYS HB3 0.000 . 4.700 1.978 1.515 2.626 . 0 0 "[ . 1 . 2]" 1
110 1 18 CYS HB3 1 26 TYR H 0.000 . 4.700 3.805 3.188 4.375 . 0 0 "[ . 1 . 2]" 1
111 1 19 SER H 1 25 CYS HB2 0.000 . 6.000 5.571 5.126 5.974 . 0 0 "[ . 1 . 2]" 1
112 1 19 SER H 1 26 TYR H 0.000 . 3.500 3.193 2.717 3.517 0.017 1 0 "[ . 1 . 2]" 1
113 1 19 SER H 1 26 TYR QB 0.000 . 7.000 4.804 4.250 5.484 . 0 0 "[ . 1 . 2]" 1
114 1 19 SER H 1 27 ASN H 0.000 . 6.000 4.905 4.085 5.298 . 0 0 "[ . 1 . 2]" 1
115 1 19 SER H 1 27 ASN HB2 0.000 . 6.000 3.345 1.949 4.860 . 0 0 "[ . 1 . 2]" 1
116 1 19 SER H 1 27 ASN HB3 0.000 . 6.000 4.280 3.036 5.023 . 0 0 "[ . 1 . 2]" 1
117 1 19 SER HA 1 20 CYS H 0.000 . 3.000 2.314 2.237 2.397 . 0 0 "[ . 1 . 2]" 1
118 1 19 SER QB 1 20 CYS H 0.000 . 4.500 2.774 2.626 3.021 . 0 0 "[ . 1 . 2]" 1
119 1 20 CYS HA 1 21 SER H 0.000 . 3.000 2.208 2.138 2.350 . 0 0 "[ . 1 . 2]" 1
120 1 20 CYS QB 1 21 SER H 0.000 . 7.000 3.739 3.523 3.964 . 0 0 "[ . 1 . 2]" 1
121 1 21 SER H 1 22 ASN H 0.000 . 4.700 2.819 2.252 4.110 . 0 0 "[ . 1 . 2]" 1
122 1 21 SER H 1 24 VAL H 0.000 . 4.700 3.857 2.726 4.771 0.071 4 0 "[ . 1 . 2]" 1
123 1 21 SER QB 1 26 TYR QB 0.000 . 7.700 3.151 2.247 3.665 . 0 0 "[ . 1 . 2]" 1
124 1 21 SER QB 1 26 TYR QD 0.000 . 7.700 3.984 1.652 5.102 . 0 0 "[ . 1 . 2]" 1
125 1 21 SER QB 1 26 TYR QE 0.000 . 7.700 5.621 3.754 6.796 . 0 0 "[ . 1 . 2]" 1
126 1 22 ASN H 1 23 LYS H 0.000 . 4.000 3.050 2.577 3.509 . 0 0 "[ . 1 . 2]" 1
127 1 22 ASN HA 1 23 LYS H 0.000 . 3.500 2.441 2.199 2.653 . 0 0 "[ . 1 . 2]" 1
128 1 22 ASN HA 1 23 LYS QD 0.000 . 7.000 4.824 3.432 6.612 . 0 0 "[ . 1 . 2]" 1
129 1 23 LYS HA 1 24 VAL H 0.000 . 4.700 3.299 2.852 3.586 . 0 0 "[ . 1 . 2]" 1
130 1 24 VAL HA 1 25 CYS H 0.000 . 3.000 2.295 2.194 2.539 . 0 0 "[ . 1 . 2]" 1
131 1 24 VAL HB 1 25 CYS H 0.000 . 4.700 3.617 2.332 4.004 . 0 0 "[ . 1 . 2]" 1
132 1 24 VAL HB 1 26 TYR QD 0.000 . 8.000 5.121 4.513 5.931 . 0 0 "[ . 1 . 2]" 1
133 1 24 VAL HB 1 26 TYR QE 0.000 . 6.700 5.223 4.226 6.723 0.023 10 0 "[ . 1 . 2]" 1
134 1 24 VAL QG 1 25 CYS H 0.000 . 5.500 2.190 1.883 2.947 . 0 0 "[ . 1 . 2]" 1
135 1 24 VAL QG 1 25 CYS HB3 0.000 . 6.000 4.592 4.277 4.938 . 0 0 "[ . 1 . 2]" 1
136 1 24 VAL QG 1 26 TYR QD 0.000 . 10.000 2.403 1.790 3.272 . 0 0 "[ . 1 . 2]" 1
137 1 24 VAL QG 1 26 TYR QE 0.000 . 8.700 2.659 1.808 3.853 . 0 0 "[ . 1 . 2]" 1
138 1 25 CYS HA 1 26 TYR H 0.000 . 3.000 2.136 2.119 2.188 . 0 0 "[ . 1 . 2]" 1
139 1 26 TYR H 1 27 ASN HB3 0.000 . 6.000 5.491 4.830 5.821 . 0 0 "[ . 1 . 2]" 1
140 1 26 TYR HA 1 27 ASN H 0.000 . 3.000 2.204 2.122 2.395 . 0 0 "[ . 1 . 2]" 1
141 1 26 TYR QB 1 27 ASN H 0.000 . 5.700 3.191 2.475 3.870 . 0 0 "[ . 1 . 2]" 1
142 1 26 TYR QD 1 28 GLY QA 0.000 . 7.700 4.745 3.192 5.996 . 0 0 "[ . 1 . 2]" 1
143 1 26 TYR QD 1 29 ILE HA 0.000 . 8.000 4.883 3.801 5.595 . 0 0 "[ . 1 . 2]" 1
144 1 26 TYR QD 1 30 PRO HA 0.000 . 6.000 3.076 1.986 3.791 . 0 0 "[ . 1 . 2]" 1
145 1 26 TYR QD 1 30 PRO QD 0.000 . 9.000 4.875 4.233 5.639 . 0 0 "[ . 1 . 2]" 1
146 1 26 TYR QD 1 30 PRO QG 0.000 . 9.000 5.138 4.067 6.194 . 0 0 "[ . 1 . 2]" 1
147 1 26 TYR QE 1 30 PRO HA 0.000 . 7.700 2.611 1.805 3.217 . 0 0 "[ . 1 . 2]" 1
148 1 26 TYR QE 1 30 PRO QD 0.000 . 7.700 3.979 2.904 4.894 . 0 0 "[ . 1 . 2]" 1
149 1 27 ASN H 1 28 GLY H 0.000 . 4.700 2.912 1.906 3.651 . 0 0 "[ . 1 . 2]" 1
150 1 27 ASN H 1 29 ILE H 0.000 . 4.000 3.176 2.552 3.553 . 0 0 "[ . 1 . 2]" 1
151 1 27 ASN H 1 30 PRO HA 0.000 . 4.700 4.594 4.178 4.795 0.095 14 0 "[ . 1 . 2]" 1
152 1 27 ASN HA 1 28 GLY H 0.000 . 4.700 2.584 2.245 3.440 . 0 0 "[ . 1 . 2]" 1
153 1 27 ASN QB 1 29 ILE H 0.000 . 7.000 3.867 3.023 4.321 . 0 0 "[ . 1 . 2]" 1
154 1 28 GLY QA 1 29 ILE H 0.000 . 5.000 2.579 2.484 2.854 . 0 0 "[ . 1 . 2]" 1
155 1 29 ILE HA 1 30 PRO QD 0.000 . 4.500 2.025 1.861 2.278 . 0 0 "[ . 1 . 2]" 1
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