NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452294 |
2v1v   |
4246 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2v1v
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 231
_Distance_constraint_stats_list.Viol_count 367
_Distance_constraint_stats_list.Viol_total 382.107
_Distance_constraint_stats_list.Viol_max 0.362
_Distance_constraint_stats_list.Viol_rms 0.0227
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0521
_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 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 PRO 0.324 0.023 1 0 "[ . 1 . 2]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ILE 0.314 0.023 1 0 "[ . 1 . 2]"
1 7 LEU 0.148 0.022 4 0 "[ . 1 . 2]"
1 8 LEU 0.870 0.044 14 0 "[ . 1 . 2]"
1 9 GLU 0.075 0.010 14 0 "[ . 1 . 2]"
1 10 CYS 0.799 0.035 1 0 "[ . 1 . 2]"
1 11 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LYS 0.124 0.022 6 0 "[ . 1 . 2]"
1 13 ASP 5.580 0.114 8 0 "[ . 1 . 2]"
1 14 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASP 1.525 0.090 10 0 "[ . 1 . 2]"
1 16 CYS 6.102 0.116 1 0 "[ . 1 . 2]"
1 17 LEU 2.136 0.116 1 0 "[ . 1 . 2]"
1 18 ALA 0.010 0.004 15 0 "[ . 1 . 2]"
1 19 GLU 0.011 0.007 5 0 "[ . 1 . 2]"
1 20 CYS 1.894 0.111 10 0 "[ . 1 . 2]"
1 21 VAL 1.089 0.058 10 0 "[ . 1 . 2]"
1 22 CYS 4.468 0.101 13 0 "[ . 1 . 2]"
1 23 LEU 4.905 0.362 5 0 "[ . 1 . 2]"
1 24 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 HIS 0.904 0.040 16 0 "[ . 1 . 2]"
1 26 GLY 0.887 0.040 16 0 "[ . 1 . 2]"
1 27 TYR 0.791 0.044 14 0 "[ . 1 . 2]"
1 28 CYS 0.299 0.024 20 0 "[ . 1 . 2]"
1 29 GLY 4.956 0.362 5 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 2 VAL HA 1 3 CYS H 3.300 . 3.700 2.227 2.141 2.437 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL HA 1 18 ALA MB 5.200 . 6.000 5.062 4.167 5.914 . 0 0 "[ . 1 . 2]" 1
3 1 2 VAL HB 1 3 CYS H 4.500 . 5.000 3.893 2.963 4.445 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL MG1 1 3 CYS H 4.500 . 5.000 3.726 2.364 4.275 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL MG1 1 3 CYS HA 5.200 . 6.000 4.644 3.556 5.550 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS H 1 4 PRO HD2 5.200 . 6.000 5.004 4.838 5.103 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS H 1 4 PRO HD3 5.200 . 6.000 4.536 4.184 4.719 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS HA 1 4 PRO HD2 3.300 . 3.500 2.377 2.326 2.452 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 4 PRO HD3 3.300 . 3.500 2.122 2.052 2.171 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS HA 1 4 PRO QG 4.500 . 5.000 3.886 3.862 3.902 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HA 1 17 LEU QD 5.200 . 6.000 3.419 2.838 4.498 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HA 1 18 ALA MB 4.500 . 5.000 2.607 2.345 2.885 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HB2 1 4 PRO HD2 5.200 . 6.000 2.880 2.842 2.929 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HB3 1 4 PRO HD2 4.500 . 5.000 4.099 4.015 4.203 . 0 0 "[ . 1 . 2]" 1
15 1 4 PRO HA 1 5 ARG H 3.300 . 3.700 2.208 2.155 2.300 . 0 0 "[ . 1 . 2]" 1
16 1 4 PRO HB2 1 6 ILE H 5.200 . 6.000 3.959 3.881 4.010 . 0 0 "[ . 1 . 2]" 1
17 1 4 PRO HB2 1 6 ILE QG 4.500 . 5.000 2.808 2.117 5.003 0.003 16 0 "[ . 1 . 2]" 1
18 1 4 PRO HB2 1 17 LEU MD1 4.500 . 5.000 3.584 3.110 4.095 . 0 0 "[ . 1 . 2]" 1
19 1 4 PRO HB2 1 17 LEU QD 4.500 . 5.000 3.407 2.984 3.734 . 0 0 "[ . 1 . 2]" 1
20 1 4 PRO HB2 1 17 LEU MD2 4.500 . 5.500 4.362 3.669 5.077 . 0 0 "[ . 1 . 2]" 1
21 1 4 PRO HB3 1 5 ARG H 3.300 . 3.700 3.275 2.970 3.614 . 0 0 "[ . 1 . 2]" 1
22 1 4 PRO HB3 1 6 ILE H 4.500 . 5.000 5.016 5.000 5.023 0.023 1 0 "[ . 1 . 2]" 1
23 1 4 PRO HD2 1 17 LEU MD1 4.500 . 5.000 2.271 1.862 3.074 . 0 0 "[ . 1 . 2]" 1
24 1 4 PRO HD2 1 17 LEU QD 4.500 . 5.000 2.259 1.857 3.048 . 0 0 "[ . 1 . 2]" 1
25 1 4 PRO HD2 1 17 LEU MD2 4.500 . 5.500 4.153 3.633 4.998 . 0 0 "[ . 1 . 2]" 1
26 1 4 PRO HD2 1 17 LEU HG 4.500 . 5.000 4.366 3.278 4.777 . 0 0 "[ . 1 . 2]" 1
27 1 4 PRO HD2 1 18 ALA H 5.200 . 6.000 5.781 5.365 6.004 0.004 15 0 "[ . 1 . 2]" 1
28 1 4 PRO HD2 1 18 ALA MB 4.500 . 5.000 3.064 2.676 3.569 . 0 0 "[ . 1 . 2]" 1
29 1 4 PRO HD3 1 17 LEU QD 4.500 . 5.000 3.574 3.110 4.377 . 0 0 "[ . 1 . 2]" 1
30 1 4 PRO HD3 1 18 ALA MB 4.500 . 5.000 3.397 2.989 3.828 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG H 1 6 ILE H 4.500 . 5.000 3.962 3.921 3.989 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG HA 1 6 ILE H 3.300 . 3.700 2.336 2.330 2.339 . 0 0 "[ . 1 . 2]" 1
33 1 5 ARG QB 1 6 ILE H 4.500 . 5.000 3.891 3.821 4.015 . 0 0 "[ . 1 . 2]" 1
34 1 6 ILE H 1 6 ILE QG 4.500 . 5.000 2.895 1.995 4.151 . 0 0 "[ . 1 . 2]" 1
35 1 6 ILE H 1 7 LEU H 4.500 . 5.000 4.254 3.972 4.385 . 0 0 "[ . 1 . 2]" 1
36 1 6 ILE HA 1 7 LEU H 3.300 . 3.700 2.158 2.140 2.205 . 0 0 "[ . 1 . 2]" 1
37 1 6 ILE HA 1 7 LEU QB 4.500 . 5.000 4.439 4.376 4.487 . 0 0 "[ . 1 . 2]" 1
38 1 6 ILE HA 1 7 LEU HG 5.200 . 6.000 4.085 3.837 5.778 . 0 0 "[ . 1 . 2]" 1
39 1 7 LEU H 1 8 LEU H 4.500 . 5.000 4.614 4.596 4.621 . 0 0 "[ . 1 . 2]" 1
40 1 7 LEU QD 1 8 LEU H 4.500 . 5.000 3.277 3.149 3.401 . 0 0 "[ . 1 . 2]" 1
41 1 7 LEU QD 1 8 LEU HA 4.500 . 5.000 5.007 4.987 5.022 0.022 4 0 "[ . 1 . 2]" 1
42 1 7 LEU QD 1 27 TYR HB2 4.500 . 5.000 4.719 4.452 4.930 . 0 0 "[ . 1 . 2]" 1
43 1 7 LEU QD 1 27 TYR HB3 5.200 . 6.000 3.726 3.332 4.029 . 0 0 "[ . 1 . 2]" 1
44 1 7 LEU HG 1 8 LEU H 5.200 . 6.000 5.071 4.924 5.165 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 8 LEU MD1 5.200 . 6.000 4.490 4.066 4.783 . 0 0 "[ . 1 . 2]" 1
46 1 8 LEU H 1 8 LEU QD 4.500 . 5.000 4.062 3.870 4.139 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU H 1 8 LEU MD2 5.200 . 6.500 4.694 4.454 4.865 . 0 0 "[ . 1 . 2]" 1
48 1 8 LEU H 1 9 GLU H 4.500 . 5.000 3.930 3.841 4.073 . 0 0 "[ . 1 . 2]" 1
49 1 8 LEU H 1 27 TYR HB2 4.500 . 5.000 5.036 5.029 5.044 0.044 14 0 "[ . 1 . 2]" 1
50 1 8 LEU H 1 28 CYS H 4.500 . 5.000 2.317 2.075 2.512 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 28 CYS HB2 4.500 . 5.000 3.380 3.067 3.595 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU HA 1 9 GLU HA 4.500 . 5.000 4.393 4.378 4.401 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU HB2 1 9 GLU H 4.500 . 5.000 4.527 4.415 4.587 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU HB2 1 28 CYS H 4.500 . 5.000 3.730 3.376 4.110 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU HB2 1 28 CYS HB3 4.500 . 5.000 3.950 3.613 4.292 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU HB3 1 9 GLU H 4.500 . 5.000 3.976 3.849 4.048 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU HB3 1 28 CYS H 4.500 . 5.000 3.370 3.219 3.578 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HB3 1 28 CYS HB2 4.500 . 5.000 2.144 2.001 2.389 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU QD 1 9 GLU H 4.500 . 5.000 3.407 2.754 3.913 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU QD 1 15 ASP QB 4.500 . 5.000 3.911 3.527 4.435 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU QD 1 16 CYS H 5.200 . 6.000 4.693 4.453 4.975 . 0 0 "[ . 1 . 2]" 1
62 1 8 LEU QD 1 17 LEU H 4.500 . 5.000 3.631 3.213 4.167 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU QD 1 28 CYS HA 4.500 . 5.000 4.707 4.524 5.000 . 19 0 "[ . 1 . 2]" 1
64 1 8 LEU QD 1 28 CYS HB3 4.500 . 5.000 3.991 3.731 4.272 . 0 0 "[ . 1 . 2]" 1
65 1 8 LEU MD1 1 9 GLU H 4.500 . 5.000 4.635 4.269 4.946 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU MD1 1 28 CYS H 5.200 . 6.000 5.167 4.925 5.376 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU MD1 1 28 CYS HB2 5.200 . 6.000 3.783 3.506 4.108 . 0 0 "[ . 1 . 2]" 1
68 1 8 LEU MD1 1 28 CYS HB3 4.500 . 5.000 4.604 4.254 5.003 0.003 19 0 "[ . 1 . 2]" 1
69 1 8 LEU MD2 1 9 GLU H 4.500 . 5.000 3.591 2.775 4.378 . 0 0 "[ . 1 . 2]" 1
70 1 8 LEU MD2 1 28 CYS H 5.200 . 6.000 4.840 4.711 5.052 . 0 0 "[ . 1 . 2]" 1
71 1 8 LEU MD2 1 28 CYS HB2 5.200 . 6.000 3.569 3.149 3.962 . 0 0 "[ . 1 . 2]" 1
72 1 8 LEU MD2 1 28 CYS HB3 4.500 . 5.000 4.466 3.888 4.964 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLU H 1 10 CYS H 4.500 . 5.000 4.482 4.463 4.492 . 0 0 "[ . 1 . 2]" 1
74 1 9 GLU HA 1 10 CYS H 3.300 . 3.700 2.162 2.157 2.167 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLU HA 1 27 TYR H 4.500 . 5.000 2.557 2.521 2.593 . 0 0 "[ . 1 . 2]" 1
76 1 9 GLU HA 1 27 TYR HA 3.300 . 3.500 3.175 3.072 3.239 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLU HA 1 27 TYR HB2 4.500 . 5.000 4.994 4.947 5.010 0.010 14 0 "[ . 1 . 2]" 1
78 1 9 GLU HA 1 28 CYS H 4.500 . 5.000 4.687 4.647 4.712 . 0 0 "[ . 1 . 2]" 1
79 1 9 GLU QB 1 27 TYR H 4.500 . 5.000 3.747 3.698 3.774 . 0 0 "[ . 1 . 2]" 1
80 1 9 GLU QB 1 27 TYR HA 4.500 . 5.000 3.897 3.798 3.945 . 0 0 "[ . 1 . 2]" 1
81 1 9 GLU QG 1 10 CYS H 5.200 . 6.000 4.208 4.051 4.406 . 0 0 "[ . 1 . 2]" 1
82 1 10 CYS H 1 22 CYS HB2 4.500 . 5.000 5.025 5.017 5.035 0.035 1 0 "[ . 1 . 2]" 1
83 1 10 CYS H 1 22 CYS HB3 4.500 . 5.000 3.295 3.287 3.307 . 0 0 "[ . 1 . 2]" 1
84 1 10 CYS H 1 27 TYR HA 4.500 . 5.000 4.947 4.878 4.992 . 0 0 "[ . 1 . 2]" 1
85 1 10 CYS H 1 28 CYS H 5.200 . 6.000 6.015 6.005 6.024 0.024 20 0 "[ . 1 . 2]" 1
86 1 10 CYS HA 1 11 LYS H 3.300 . 3.700 2.395 2.348 2.451 . 0 0 "[ . 1 . 2]" 1
87 1 10 CYS HB2 1 11 LYS H 4.500 . 5.000 2.792 2.660 2.901 . 0 0 "[ . 1 . 2]" 1
88 1 10 CYS HB2 1 22 CYS HB3 5.200 . 6.000 2.372 2.321 2.425 . 0 0 "[ . 1 . 2]" 1
89 1 10 CYS HB3 1 11 LYS H 4.500 . 5.000 3.056 2.978 3.141 . 0 0 "[ . 1 . 2]" 1
90 1 11 LYS H 1 12 LYS H 3.300 . 3.700 2.644 2.478 2.769 . 0 0 "[ . 1 . 2]" 1
91 1 11 LYS HA 1 24 GLU HA 5.200 . 6.000 3.403 3.200 3.544 . 0 0 "[ . 1 . 2]" 1
92 1 11 LYS QB 1 12 LYS H 4.500 . 5.000 2.206 1.970 2.465 . 0 0 "[ . 1 . 2]" 1
93 1 11 LYS QB 1 24 GLU HA 5.200 . 6.000 5.378 5.064 5.608 . 0 0 "[ . 1 . 2]" 1
94 1 12 LYS H 1 22 CYS HB3 4.500 . 5.000 4.950 4.746 5.008 0.008 7 0 "[ . 1 . 2]" 1
95 1 12 LYS HB2 1 13 ASP H 4.500 . 5.000 4.207 4.090 4.295 . 0 0 "[ . 1 . 2]" 1
96 1 12 LYS HB2 1 15 ASP H 4.500 . 5.000 4.611 4.514 4.687 . 0 0 "[ . 1 . 2]" 1
97 1 12 LYS HB3 1 13 ASP H 4.500 . 5.000 4.125 4.038 4.199 . 0 0 "[ . 1 . 2]" 1
98 1 12 LYS QD 1 15 ASP H 4.500 . 5.000 4.797 4.105 5.022 0.022 6 0 "[ . 1 . 2]" 1
99 1 12 LYS QG 1 14 SER QB 4.500 . 5.000 2.075 1.919 2.401 . 0 0 "[ . 1 . 2]" 1
100 1 12 LYS QG 1 15 ASP H 4.500 . 5.000 2.959 2.805 3.109 . 0 0 "[ . 1 . 2]" 1
101 1 12 LYS QG 1 15 ASP HA 4.500 . 5.000 4.968 4.865 5.007 0.007 9 0 "[ . 1 . 2]" 1
102 1 12 LYS HG2 1 15 ASP H 4.500 . 5.000 3.079 2.844 3.344 . 0 0 "[ . 1 . 2]" 1
103 1 12 LYS HG3 1 15 ASP H 4.500 . 5.000 4.002 3.516 4.414 . 0 0 "[ . 1 . 2]" 1
104 1 13 ASP H 1 14 SER H 4.500 . 5.000 2.742 2.683 2.782 . 0 0 "[ . 1 . 2]" 1
105 1 13 ASP H 1 22 CYS HB3 4.500 . 5.000 5.027 5.023 5.036 0.036 11 0 "[ . 1 . 2]" 1
106 1 13 ASP HA 1 16 CYS HB3 4.500 . 5.000 5.101 5.090 5.114 0.114 8 0 "[ . 1 . 2]" 1
107 1 13 ASP HA 1 21 VAL HB 4.500 . 5.000 3.479 3.398 3.534 . 0 0 "[ . 1 . 2]" 1
108 1 13 ASP HA 1 21 VAL MG1 4.500 . 5.000 4.552 4.490 4.624 . 0 0 "[ . 1 . 2]" 1
109 1 13 ASP HA 1 21 VAL MG2 4.500 . 5.000 4.537 4.459 4.570 . 0 0 "[ . 1 . 2]" 1
110 1 13 ASP HA 1 22 CYS H 4.500 . 5.000 1.704 1.699 1.711 0.101 13 0 "[ . 1 . 2]" 1
111 1 13 ASP HA 1 22 CYS HA 4.500 . 5.000 3.871 3.838 3.902 . 0 0 "[ . 1 . 2]" 1
112 1 13 ASP HA 1 22 CYS HB3 3.300 . 3.500 3.212 3.170 3.237 . 0 0 "[ . 1 . 2]" 1
113 1 13 ASP HB2 1 14 SER H 4.500 . 5.000 2.784 2.710 2.793 . 0 0 "[ . 1 . 2]" 1
114 1 13 ASP HB2 1 14 SER HA 4.500 . 5.000 4.167 4.150 4.176 . 0 0 "[ . 1 . 2]" 1
115 1 13 ASP HB2 1 21 VAL HA 4.500 . 5.000 4.332 4.248 4.444 . 0 0 "[ . 1 . 2]" 1
116 1 13 ASP HB2 1 21 VAL HB 3.300 . 3.500 3.554 3.551 3.558 0.058 10 0 "[ . 1 . 2]" 1
117 1 13 ASP HB2 1 21 VAL MG1 4.500 . 5.000 3.696 3.607 3.793 . 0 0 "[ . 1 . 2]" 1
118 1 13 ASP HB2 1 22 CYS H 5.200 . 6.000 3.748 3.709 3.797 . 0 0 "[ . 1 . 2]" 1
119 1 13 ASP HB3 1 14 SER H 4.500 . 5.000 3.892 3.839 3.897 . 0 0 "[ . 1 . 2]" 1
120 1 14 SER H 1 15 ASP H 4.500 . 5.000 2.736 2.702 2.762 . 0 0 "[ . 1 . 2]" 1
121 1 14 SER H 1 21 VAL HB 5.200 . 6.000 5.708 5.654 5.737 . 0 0 "[ . 1 . 2]" 1
122 1 14 SER HA 1 15 ASP HA 5.200 . 6.000 4.887 4.870 4.901 . 0 0 "[ . 1 . 2]" 1
123 1 14 SER HA 1 16 CYS H 4.500 . 5.000 3.947 3.917 3.986 . 0 0 "[ . 1 . 2]" 1
124 1 14 SER QB 1 15 ASP H 4.500 . 5.000 2.835 2.728 3.477 . 0 0 "[ . 1 . 2]" 1
125 1 15 ASP H 1 22 CYS HB3 4.500 . 5.000 5.072 5.059 5.090 0.090 10 0 "[ . 1 . 2]" 1
126 1 16 CYS H 1 20 CYS QB 5.200 . 6.000 5.944 5.780 6.009 0.009 13 0 "[ . 1 . 2]" 1
127 1 16 CYS H 1 22 CYS HB3 4.500 . 5.000 4.347 4.317 4.376 . 0 0 "[ . 1 . 2]" 1
128 1 16 CYS HB2 1 17 LEU H 3.300 . 3.700 3.806 3.796 3.816 0.116 1 0 "[ . 1 . 2]" 1
129 1 16 CYS HB2 1 20 CYS H 4.500 . 5.000 5.094 5.073 5.111 0.111 10 0 "[ . 1 . 2]" 1
130 1 16 CYS HB2 1 20 CYS HA 5.200 . 6.000 5.809 5.693 5.890 . 0 0 "[ . 1 . 2]" 1
131 1 16 CYS HB2 1 21 VAL H 5.200 . 6.000 4.219 4.038 4.410 . 0 0 "[ . 1 . 2]" 1
132 1 16 CYS HB2 1 21 VAL HA 4.500 . 5.000 2.521 2.389 2.640 . 0 0 "[ . 1 . 2]" 1
133 1 16 CYS HB2 1 22 CYS H 5.200 . 6.000 2.719 2.629 2.783 . 0 0 "[ . 1 . 2]" 1
134 1 16 CYS HB3 1 21 VAL H 4.500 . 5.000 4.186 3.963 4.387 . 0 0 "[ . 1 . 2]" 1
135 1 16 CYS HB3 1 21 VAL HA 4.500 . 5.000 2.853 2.782 2.927 . 0 0 "[ . 1 . 2]" 1
136 1 16 CYS HB3 1 29 GLY H 5.200 . 6.000 5.999 5.941 6.010 0.010 15 0 "[ . 1 . 2]" 1
137 1 17 LEU H 1 18 ALA H 4.500 . 5.000 4.507 4.480 4.552 . 0 0 "[ . 1 . 2]" 1
138 1 17 LEU H 1 20 CYS H 4.500 . 5.000 4.461 4.304 4.678 . 0 0 "[ . 1 . 2]" 1
139 1 17 LEU H 1 20 CYS QB 4.500 . 5.000 3.697 3.364 3.853 . 0 0 "[ . 1 . 2]" 1
140 1 17 LEU HA 1 18 ALA H 3.300 . 3.700 2.447 2.342 2.509 . 0 0 "[ . 1 . 2]" 1
141 1 17 LEU HB3 1 18 ALA H 4.500 . 5.000 3.730 3.601 3.918 . 0 0 "[ . 1 . 2]" 1
142 1 17 LEU QD 1 18 ALA H 5.200 . 6.000 2.981 2.468 3.391 . 0 0 "[ . 1 . 2]" 1
143 1 17 LEU QD 1 19 GLU H 4.500 . 5.000 4.387 3.763 5.007 0.007 5 0 "[ . 1 . 2]" 1
144 1 18 ALA MB 1 20 CYS H 4.500 . 5.000 3.599 3.547 3.641 . 0 0 "[ . 1 . 2]" 1
145 1 20 CYS H 1 21 VAL H 4.500 . 5.000 4.366 4.326 4.423 . 0 0 "[ . 1 . 2]" 1
146 1 20 CYS HA 1 21 VAL H 3.300 . 3.700 2.671 2.520 2.752 . 0 0 "[ . 1 . 2]" 1
147 1 20 CYS HA 1 21 VAL MG1 4.500 . 5.000 3.247 3.106 3.413 . 0 0 "[ . 1 . 2]" 1
148 1 20 CYS HA 1 21 VAL MG2 4.500 . 5.000 4.001 3.939 4.108 . 0 0 "[ . 1 . 2]" 1
149 1 20 CYS HA 1 29 GLY H 5.200 . 6.000 5.691 5.534 5.843 . 0 0 "[ . 1 . 2]" 1
150 1 20 CYS QB 1 21 VAL H 3.300 . 3.700 2.030 1.946 2.327 . 0 0 "[ . 1 . 2]" 1
151 1 20 CYS QB 1 21 VAL HA 4.500 . 5.000 3.969 3.929 4.054 . 0 0 "[ . 1 . 2]" 1
152 1 20 CYS QB 1 21 VAL MG1 4.500 . 5.000 4.128 4.021 4.312 . 0 0 "[ . 1 . 2]" 1
153 1 20 CYS QB 1 21 VAL MG2 4.500 . 5.000 3.871 3.751 4.058 . 0 0 "[ . 1 . 2]" 1
154 1 20 CYS QB 1 28 CYS HA 4.500 . 5.000 4.342 4.189 4.608 . 0 0 "[ . 1 . 2]" 1
155 1 20 CYS QB 1 29 GLY H 4.500 . 5.000 3.779 3.644 3.935 . 0 0 "[ . 1 . 2]" 1
156 1 20 CYS QB 1 29 GLY HA3 5.200 . 6.000 4.068 3.443 5.039 . 0 0 "[ . 1 . 2]" 1
157 1 21 VAL H 1 28 CYS HA 4.500 . 5.000 4.440 4.338 4.549 . 0 0 "[ . 1 . 2]" 1
158 1 21 VAL H 1 29 GLY H 4.500 . 5.000 3.261 3.166 3.353 . 0 0 "[ . 1 . 2]" 1
159 1 21 VAL HA 1 22 CYS H 4.500 . 5.000 2.304 2.285 2.333 . 0 0 "[ . 1 . 2]" 1
160 1 21 VAL HA 1 22 CYS HB3 5.200 . 6.000 5.650 5.630 5.665 . 0 0 "[ . 1 . 2]" 1
161 1 21 VAL HA 1 29 GLY H 5.200 . 6.000 4.941 4.844 5.097 . 0 0 "[ . 1 . 2]" 1
162 1 21 VAL HB 1 22 CYS H 4.500 . 5.000 2.447 2.394 2.475 . 0 0 "[ . 1 . 2]" 1
163 1 21 VAL HB 1 23 LEU H 5.200 . 6.000 5.773 5.732 5.843 . 0 0 "[ . 1 . 2]" 1
164 1 21 VAL MG1 1 22 CYS H 4.500 . 5.000 3.718 3.688 3.748 . 0 0 "[ . 1 . 2]" 1
165 1 21 VAL MG2 1 22 CYS H 4.500 . 5.000 3.370 3.337 3.444 . 0 0 "[ . 1 . 2]" 1
166 1 21 VAL MG2 1 23 LEU H 4.500 . 5.000 4.481 4.403 4.580 . 0 0 "[ . 1 . 2]" 1
167 1 21 VAL MG2 1 28 CYS HA 5.200 . 6.000 4.128 3.957 4.237 . 0 0 "[ . 1 . 2]" 1
168 1 21 VAL MG2 1 29 GLY H 4.500 . 5.000 2.835 2.601 2.918 . 0 0 "[ . 1 . 2]" 1
169 1 22 CYS H 1 23 LEU H 4.500 . 5.000 4.490 4.478 4.508 . 0 0 "[ . 1 . 2]" 1
170 1 22 CYS H 1 23 LEU MD2 4.500 . 5.500 5.177 4.846 5.458 . 0 0 "[ . 1 . 2]" 1
171 1 22 CYS H 1 28 CYS HA 4.500 . 5.000 4.668 4.620 4.765 . 0 0 "[ . 1 . 2]" 1
172 1 22 CYS HA 1 28 CYS HA 4.500 . 5.000 2.305 2.257 2.364 . 0 0 "[ . 1 . 2]" 1
173 1 22 CYS HA 1 29 GLY H 4.500 . 5.000 3.579 3.436 3.762 . 0 0 "[ . 1 . 2]" 1
174 1 22 CYS HB3 1 23 LEU H 5.200 . 6.000 3.220 3.150 3.261 . 0 0 "[ . 1 . 2]" 1
175 1 23 LEU H 1 23 LEU HG 3.300 . 3.700 2.394 2.249 2.648 . 0 0 "[ . 1 . 2]" 1
176 1 23 LEU H 1 24 GLU H 5.200 . 6.000 4.539 4.530 4.544 . 0 0 "[ . 1 . 2]" 1
177 1 23 LEU H 1 26 GLY HA3 4.500 . 5.000 4.617 4.576 4.674 . 0 0 "[ . 1 . 2]" 1
178 1 23 LEU H 1 27 TYR H 4.500 . 5.000 2.619 2.569 2.661 . 0 0 "[ . 1 . 2]" 1
179 1 23 LEU H 1 27 TYR HA 4.500 . 5.000 4.461 4.419 4.492 . 0 0 "[ . 1 . 2]" 1
180 1 23 LEU H 1 28 CYS H 5.200 . 6.000 4.581 4.506 4.640 . 0 0 "[ . 1 . 2]" 1
181 1 23 LEU H 1 28 CYS HA 4.500 . 5.000 3.123 3.039 3.224 . 0 0 "[ . 1 . 2]" 1
182 1 23 LEU H 1 29 GLY H 4.500 . 5.000 4.099 3.976 4.297 . 0 0 "[ . 1 . 2]" 1
183 1 23 LEU HA 1 24 GLU H 4.500 . 5.000 2.210 2.194 2.221 . 0 0 "[ . 1 . 2]" 1
184 1 23 LEU HA 1 27 TYR H 4.500 . 5.000 4.546 4.468 4.624 . 0 0 "[ . 1 . 2]" 1
185 1 23 LEU HB2 1 24 GLU H 4.500 . 5.000 3.825 3.743 3.944 . 0 0 "[ . 1 . 2]" 1
186 1 23 LEU HB2 1 25 HIS H 4.500 . 5.000 3.737 3.562 3.979 . 0 0 "[ . 1 . 2]" 1
187 1 23 LEU HB2 1 25 HIS HE1 5.200 . 6.000 3.974 3.202 4.343 . 0 0 "[ . 1 . 2]" 1
188 1 23 LEU HB2 1 26 GLY HA3 4.500 . 5.000 4.458 4.372 4.572 . 0 0 "[ . 1 . 2]" 1
189 1 23 LEU HB3 1 25 HIS H 4.500 . 5.000 3.235 3.112 3.294 . 0 0 "[ . 1 . 2]" 1
190 1 23 LEU HB3 1 25 HIS HE1 5.200 . 6.000 2.704 2.437 2.824 . 0 0 "[ . 1 . 2]" 1
191 1 23 LEU HB3 1 26 GLY H 5.200 . 6.000 3.750 3.514 3.894 . 0 0 "[ . 1 . 2]" 1
192 1 23 LEU HB3 1 27 TYR H 4.500 . 5.000 4.106 3.841 4.278 . 0 0 "[ . 1 . 2]" 1
193 1 23 LEU MD1 1 24 GLU H 5.200 . 6.000 4.995 4.959 5.011 . 0 0 "[ . 1 . 2]" 1
194 1 23 LEU MD1 1 25 HIS H 4.500 . 5.000 4.828 4.706 4.979 . 0 0 "[ . 1 . 2]" 1
195 1 23 LEU MD1 1 25 HIS HE1 4.500 . 5.000 3.204 2.012 3.865 . 0 0 "[ . 1 . 2]" 1
196 1 23 LEU MD1 1 27 TYR H 4.500 . 5.000 3.422 3.329 3.716 . 0 0 "[ . 1 . 2]" 1
197 1 23 LEU MD1 1 29 GLY H 4.500 . 5.000 3.062 2.963 3.288 . 0 0 "[ . 1 . 2]" 1
198 1 23 LEU MD1 1 29 GLY HA2 4.500 . 5.000 3.038 2.754 3.242 . 0 0 "[ . 1 . 2]" 1
199 1 23 LEU MD2 1 24 GLU H 4.500 . 5.000 3.766 3.606 3.956 . 0 0 "[ . 1 . 2]" 1
200 1 23 LEU MD2 1 25 HIS H 5.200 . 6.000 4.781 4.520 4.918 . 0 0 "[ . 1 . 2]" 1
201 1 23 LEU MD2 1 25 HIS HE1 5.200 . 6.000 2.667 2.133 3.008 . 0 0 "[ . 1 . 2]" 1
202 1 23 LEU MD2 1 27 TYR H 5.200 . 6.000 4.993 4.949 5.091 . 0 0 "[ . 1 . 2]" 1
203 1 23 LEU MD2 1 29 GLY H 4.500 . 5.000 3.648 3.470 4.057 . 0 0 "[ . 1 . 2]" 1
204 1 23 LEU MD2 1 29 GLY HA2 4.500 . 5.000 3.734 3.523 4.122 . 0 0 "[ . 1 . 2]" 1
205 1 23 LEU HG 1 24 GLU H 5.200 . 6.000 4.913 4.794 5.007 . 0 0 "[ . 1 . 2]" 1
206 1 23 LEU HG 1 25 HIS H 5.200 . 6.000 5.974 5.922 6.006 0.006 7 0 "[ . 1 . 2]" 1
207 1 23 LEU HG 1 27 TYR H 4.500 . 5.000 4.109 3.985 4.302 . 0 0 "[ . 1 . 2]" 1
208 1 23 LEU HG 1 29 GLY H 4.500 . 5.000 2.911 2.781 3.109 . 0 0 "[ . 1 . 2]" 1
209 1 23 LEU HG 1 29 GLY HA3 4.500 . 5.000 5.244 5.072 5.362 0.362 5 0 "[ . 1 . 2]" 1
210 1 24 GLU H 1 24 GLU HB2 3.300 . 3.700 3.578 3.563 3.586 . 0 0 "[ . 1 . 2]" 1
211 1 24 GLU H 1 25 HIS H 4.500 . 5.000 2.862 2.844 2.931 . 0 0 "[ . 1 . 2]" 1
212 1 24 GLU H 1 26 GLY H 5.200 . 6.000 4.052 4.011 4.108 . 0 0 "[ . 1 . 2]" 1
213 1 24 GLU QG 1 25 HIS HE1 4.500 . 5.000 3.891 3.453 4.685 . 0 0 "[ . 1 . 2]" 1
214 1 25 HIS H 1 25 HIS HE1 4.500 . 5.000 4.037 3.841 4.354 . 0 0 "[ . 1 . 2]" 1
215 1 25 HIS H 1 26 GLY H 4.500 . 5.000 2.707 2.681 2.724 . 0 0 "[ . 1 . 2]" 1
216 1 25 HIS H 1 26 GLY HA3 4.500 . 5.000 5.033 5.025 5.040 0.040 16 0 "[ . 1 . 2]" 1
217 1 25 HIS H 1 27 TYR H 4.500 . 5.000 4.861 4.798 4.926 . 0 0 "[ . 1 . 2]" 1
218 1 25 HIS HA 1 26 GLY HA3 4.500 . 5.000 5.011 5.004 5.018 0.018 8 0 "[ . 1 . 2]" 1
219 1 25 HIS HA 1 27 TYR H 5.200 . 6.000 5.917 5.887 5.974 . 0 0 "[ . 1 . 2]" 1
220 1 25 HIS HB3 1 26 GLY H 4.500 . 5.000 4.295 4.225 4.345 . 0 0 "[ . 1 . 2]" 1
221 1 26 GLY H 1 27 TYR H 3.300 . 3.700 2.528 2.495 2.574 . 0 0 "[ . 1 . 2]" 1
222 1 26 GLY H 1 27 TYR HB3 5.200 . 6.000 5.620 5.593 5.654 . 0 0 "[ . 1 . 2]" 1
223 1 26 GLY HA2 1 27 TYR H 4.500 . 5.000 3.568 3.559 3.571 . 0 0 "[ . 1 . 2]" 1
224 1 26 GLY HA3 1 27 TYR H 4.500 . 5.000 2.510 2.473 2.525 . 0 0 "[ . 1 . 2]" 1
225 1 27 TYR H 1 28 CYS H 4.500 . 5.000 4.233 4.208 4.252 . 0 0 "[ . 1 . 2]" 1
226 1 27 TYR HB2 1 28 CYS H 4.500 . 5.000 4.119 4.079 4.156 . 0 0 "[ . 1 . 2]" 1
227 1 27 TYR HB3 1 28 CYS H 4.500 . 5.000 2.927 2.862 2.985 . 0 0 "[ . 1 . 2]" 1
228 1 28 CYS H 1 29 GLY H 4.500 . 5.000 4.351 4.263 4.425 . 0 0 "[ . 1 . 2]" 1
229 1 28 CYS HA 1 29 GLY H 3.300 . 3.700 2.149 2.144 2.162 . 0 0 "[ . 1 . 2]" 1
230 1 28 CYS HB2 1 29 GLY H 4.500 . 5.000 4.558 4.495 4.609 . 0 0 "[ . 1 . 2]" 1
231 1 28 CYS HB3 1 29 GLY H 5.200 . 6.000 3.741 3.584 3.886 . 0 0 "[ . 1 . 2]" 1
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