NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
393147 |
1qfd   |
4404 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qfd
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 277
_Distance_constraint_stats_list.Viol_count 155
_Distance_constraint_stats_list.Viol_total 147.248
_Distance_constraint_stats_list.Viol_max 1.002
_Distance_constraint_stats_list.Viol_rms 0.0415
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0950
_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 1.125 0.200 8 0 "[ . 1]"
1 2 ILE 1.309 0.106 5 0 "[ . 1]"
1 3 PRO 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 0.948 0.087 5 0 "[ . 1]"
1 5 TRP 1.465 0.126 2 0 "[ . 1]"
1 6 ASN 0.000 0.000 . 0 "[ . 1]"
1 7 ARG 0.000 0.000 . 0 "[ . 1]"
1 8 CYS 0.050 0.034 2 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 PRO 0.436 0.083 5 0 "[ . 1]"
1 11 LYS 0.113 0.085 2 0 "[ . 1]"
1 12 MET 0.028 0.011 3 0 "[ . 1]"
1 13 ASP 0.999 0.108 3 0 "[ . 1]"
1 14 GLY 0.040 0.015 7 0 "[ . 1]"
1 15 VAL 0.684 0.108 3 0 "[ . 1]"
1 16 PRO 0.000 0.000 . 0 "[ . 1]"
1 17 CYS 0.329 0.067 1 0 "[ . 1]"
1 18 CYS 2.765 0.200 8 0 "[ . 1]"
1 19 GLU 1.210 0.162 4 0 "[ . 1]"
1 20 PRO 0.000 0.000 . 0 "[ . 1]"
1 21 TYR 1.361 0.162 4 0 "[ . 1]"
1 22 THR 0.229 0.052 7 0 "[ . 1]"
1 23 CYS 0.216 0.052 7 0 "[ . 1]"
1 24 THR 0.597 0.081 1 0 "[ . 1]"
1 25 SER 6.305 1.002 8 6 "[- **. +**]"
1 26 ASP 0.085 0.085 2 0 "[ . 1]"
1 27 TYR 0.736 0.083 3 0 "[ . 1]"
1 28 TYR 0.736 0.083 3 0 "[ . 1]"
1 29 GLY 5.751 1.002 8 6 "[- **. +**]"
1 30 ASN 0.089 0.041 10 0 "[ . 1]"
1 31 CYS 0.004 0.004 4 0 "[ . 1]"
1 32 SER 0.031 0.016 10 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 CYS HA 1 2 ILE H 2.800 . 2.800 2.576 2.496 2.726 . 0 0 "[ . 1]" 1
2 1 1 CYS HA 1 2 ILE MD 5.000 . 6.000 3.357 2.943 3.970 . 0 0 "[ . 1]" 1
3 1 1 CYS HA 1 18 CYS H 5.000 . 5.000 4.763 4.641 5.014 0.014 6 0 "[ . 1]" 1
4 1 1 CYS HA 1 18 CYS HA 5.000 . 5.000 4.065 4.003 4.188 . 0 0 "[ . 1]" 1
5 1 1 CYS HA 1 18 CYS QB 5.000 . 6.000 5.351 5.177 5.514 . 0 0 "[ . 1]" 1
6 1 1 CYS QB 1 2 ILE H 2.800 . 3.800 2.355 2.084 2.481 . 0 0 "[ . 1]" 1
7 1 1 CYS QB 1 15 VAL QG 5.000 . 6.000 3.521 3.443 3.599 . 0 0 "[ . 1]" 1
8 1 1 CYS QB 1 16 PRO QG 5.000 . 6.000 4.536 4.507 4.557 . 0 0 "[ . 1]" 1
9 1 1 CYS QB 1 18 CYS H 3.500 . 4.500 2.882 2.818 2.970 . 0 0 "[ . 1]" 1
10 1 1 CYS QB 1 18 CYS HA 5.000 . 6.000 1.699 1.600 1.854 0.200 8 0 "[ . 1]" 1
11 1 1 CYS QB 1 18 CYS QB 3.500 . 5.500 3.206 3.087 3.295 . 0 0 "[ . 1]" 1
12 1 1 CYS QB 1 19 GLU H 5.000 . 6.000 3.651 3.496 3.890 . 0 0 "[ . 1]" 1
13 1 2 ILE H 1 2 ILE HB 2.800 . 2.800 2.247 2.105 2.335 . 0 0 "[ . 1]" 1
14 1 2 ILE H 1 2 ILE MD 2.800 . 3.800 2.666 2.269 2.950 . 0 0 "[ . 1]" 1
15 1 2 ILE H 1 2 ILE QG 3.500 . 4.500 3.241 2.761 3.860 . 0 0 "[ . 1]" 1
16 1 2 ILE H 1 2 ILE MG 3.500 . 4.500 3.631 3.413 3.730 . 0 0 "[ . 1]" 1
17 1 2 ILE H 1 17 CYS HA 5.000 . 5.000 2.226 2.029 2.627 . 0 0 "[ . 1]" 1
18 1 2 ILE H 1 18 CYS H 2.800 . 2.800 2.762 2.574 2.859 0.059 2 0 "[ . 1]" 1
19 1 2 ILE HA 1 2 ILE MD 3.500 . 4.500 3.373 2.348 3.785 . 0 0 "[ . 1]" 1
20 1 2 ILE HA 1 3 PRO QD 2.800 . 3.800 2.014 1.982 2.054 . 0 0 "[ . 1]" 1
21 1 2 ILE HA 1 6 ASN QB 5.000 . 6.000 4.874 4.517 5.210 . 0 0 "[ . 1]" 1
22 1 2 ILE HA 1 17 CYS HA 5.000 . 5.000 4.298 4.164 4.422 . 0 0 "[ . 1]" 1
23 1 2 ILE HB 1 15 VAL QG 5.000 . 7.400 4.141 3.596 4.566 . 0 0 "[ . 1]" 1
24 1 2 ILE HB 1 17 CYS HA 2.800 . 2.800 1.776 1.733 1.869 0.067 1 0 "[ . 1]" 1
25 1 2 ILE HB 1 17 CYS QB 5.000 . 6.000 3.681 3.449 3.919 . 0 0 "[ . 1]" 1
26 1 2 ILE HB 1 18 CYS H 3.500 . 3.500 3.575 3.539 3.606 0.106 5 0 "[ . 1]" 1
27 1 2 ILE MD 1 15 VAL QG 5.000 . 8.400 2.059 1.719 2.340 0.081 6 0 "[ . 1]" 1
28 1 2 ILE MD 1 18 CYS H 5.000 . 6.000 4.609 4.255 4.867 . 0 0 "[ . 1]" 1
29 1 2 ILE QG 1 3 PRO QD 3.500 . 5.500 3.051 2.424 3.306 . 0 0 "[ . 1]" 1
30 1 2 ILE QG 1 6 ASN QB 5.000 . 6.000 4.490 4.049 4.798 . 0 0 "[ . 1]" 1
31 1 2 ILE QG 1 8 CYS HA 3.500 . 4.500 2.942 2.635 3.645 . 0 0 "[ . 1]" 1
32 1 2 ILE QG 1 9 GLY H 5.000 . 6.000 3.968 3.474 4.505 . 0 0 "[ . 1]" 1
33 1 2 ILE QG 1 15 VAL HB 5.000 . 6.000 4.456 4.143 4.913 . 0 0 "[ . 1]" 1
34 1 2 ILE QG 1 17 CYS HA 5.000 . 6.000 3.875 3.680 4.044 . 0 0 "[ . 1]" 1
35 1 2 ILE QG 1 18 CYS H 5.000 . 6.000 5.294 5.120 5.410 . 0 0 "[ . 1]" 1
36 1 2 ILE MG 1 6 ASN QB 3.500 . 4.500 2.528 2.204 2.848 . 0 0 "[ . 1]" 1
37 1 2 ILE MG 1 18 CYS H 5.000 . 6.000 4.072 3.416 4.393 . 0 0 "[ . 1]" 1
38 1 3 PRO HA 1 4 LYS H 2.800 . 2.800 2.283 2.241 2.335 . 0 0 "[ . 1]" 1
39 1 3 PRO HA 1 18 CYS H 5.000 . 5.000 4.435 4.043 4.739 . 0 0 "[ . 1]" 1
40 1 3 PRO QB 1 4 LYS H 3.500 . 4.500 3.075 2.881 3.219 . 0 0 "[ . 1]" 1
41 1 3 PRO QB 1 6 ASN H 5.000 . 6.000 5.136 5.110 5.166 . 0 0 "[ . 1]" 1
42 1 3 PRO QB 1 6 ASN QB 5.000 . 7.000 3.399 3.080 3.707 . 0 0 "[ . 1]" 1
43 1 3 PRO QB 1 6 ASN QD 3.500 . 5.500 2.793 2.237 4.371 . 0 0 "[ . 1]" 1
44 1 3 PRO QD 1 6 ASN QB 5.000 2.800 7.000 3.105 2.906 3.329 . 0 0 "[ . 1]" 1
45 1 3 PRO QD 1 6 ASN QD 5.000 . 7.000 4.106 2.378 4.778 . 0 0 "[ . 1]" 1
46 1 3 PRO QG 1 6 ASN QD 5.000 . 7.000 2.634 2.216 3.160 . 0 0 "[ . 1]" 1
47 1 4 LYS H 1 4 LYS HA 2.800 . 2.800 2.833 2.769 2.848 0.048 6 0 "[ . 1]" 1
48 1 4 LYS H 1 4 LYS QB 2.800 . 3.800 2.205 1.945 2.270 . 0 0 "[ . 1]" 1
49 1 4 LYS H 1 4 LYS QG 2.800 . 3.800 2.755 2.215 3.495 . 0 0 "[ . 1]" 1
50 1 4 LYS H 1 5 TRP H 5.000 . 5.000 4.684 4.673 4.702 . 0 0 "[ . 1]" 1
51 1 4 LYS H 1 18 CYS H 5.000 . 5.000 5.059 5.030 5.087 0.087 5 0 "[ . 1]" 1
52 1 4 LYS H 1 21 TYR QD 3.500 . 5.900 3.721 3.164 4.329 . 0 0 "[ . 1]" 1
53 1 4 LYS H 1 21 TYR QE 3.500 . 5.900 3.665 2.783 4.210 . 0 0 "[ . 1]" 1
54 1 4 LYS H 1 31 CYS QB 5.000 . 6.000 4.616 4.180 4.892 . 0 0 "[ . 1]" 1
55 1 4 LYS HA 1 5 TRP H 2.800 . 2.800 2.389 2.303 2.452 . 0 0 "[ . 1]" 1
56 1 4 LYS HA 1 6 ASN H 5.000 . 5.000 3.489 3.313 3.630 . 0 0 "[ . 1]" 1
57 1 4 LYS QB 1 5 TRP H 3.500 . 4.500 2.746 2.564 3.277 . 0 0 "[ . 1]" 1
58 1 4 LYS QB 1 5 TRP HD1 5.000 . 5.000 2.503 2.306 2.703 . 0 0 "[ . 1]" 1
59 1 4 LYS QB 1 21 TYR QD 3.500 . 6.900 2.874 2.634 3.677 . 0 0 "[ . 1]" 1
60 1 4 LYS QB 1 21 TYR QE 3.500 . 6.900 2.891 2.565 3.277 . 0 0 "[ . 1]" 1
61 1 4 LYS QG 1 5 TRP H 3.500 . 4.500 3.254 2.345 3.547 . 0 0 "[ . 1]" 1
62 1 4 LYS QG 1 5 TRP HD1 5.000 . 5.000 2.171 2.002 2.635 . 0 0 "[ . 1]" 1
63 1 4 LYS QG 1 21 TYR QD 3.500 . 6.900 4.223 2.588 4.681 . 0 0 "[ . 1]" 1
64 1 4 LYS QG 1 21 TYR QE 3.500 . 6.900 3.623 3.218 4.078 . 0 0 "[ . 1]" 1
65 1 4 LYS QG 1 32 SER HA 3.500 . 4.500 3.757 2.443 4.094 . 0 0 "[ . 1]" 1
66 1 5 TRP H 1 5 TRP HA 2.800 . 2.800 2.344 2.335 2.350 . 0 0 "[ . 1]" 1
67 1 5 TRP H 1 5 TRP HD1 3.500 . 3.500 2.848 2.684 2.959 . 0 0 "[ . 1]" 1
68 1 5 TRP H 1 5 TRP HE1 5.000 . 5.000 4.808 4.638 4.932 . 0 0 "[ . 1]" 1
69 1 5 TRP H 1 6 ASN H 3.500 . 3.500 2.803 2.740 2.888 . 0 0 "[ . 1]" 1
70 1 5 TRP H 1 21 TYR QD 5.000 . 7.400 5.181 4.521 5.635 . 0 0 "[ . 1]" 1
71 1 5 TRP H 1 30 ASN QB 5.000 . 6.000 5.059 4.802 5.284 . 0 0 "[ . 1]" 1
72 1 5 TRP H 1 31 CYS H 5.000 . 5.000 3.616 3.296 4.146 . 0 0 "[ . 1]" 1
73 1 5 TRP H 1 31 CYS QB 2.800 . 3.800 2.549 2.053 2.780 . 0 0 "[ . 1]" 1
74 1 5 TRP H 1 32 SER HA 5.000 . 5.000 2.638 2.073 3.405 . 0 0 "[ . 1]" 1
75 1 5 TRP HA 1 5 TRP HD1 3.500 . 3.500 3.593 3.556 3.626 0.126 2 0 "[ . 1]" 1
76 1 5 TRP HA 1 5 TRP HE1 5.000 . 5.000 4.924 4.884 4.953 . 0 0 "[ . 1]" 1
77 1 5 TRP HA 1 5 TRP HE3 3.500 . 3.500 3.552 3.515 3.576 0.076 6 0 "[ . 1]" 1
78 1 5 TRP HA 1 6 ASN H 3.500 . 3.500 3.004 2.915 3.104 . 0 0 "[ . 1]" 1
79 1 5 TRP HA 1 31 CYS H 5.000 . 5.000 3.760 3.142 4.371 . 0 0 "[ . 1]" 1
80 1 5 TRP QB 1 5 TRP HE3 3.500 . 4.500 2.512 2.493 2.540 . 0 0 "[ . 1]" 1
81 1 5 TRP QB 1 6 ASN H 5.000 . 6.000 3.780 3.691 3.839 . 0 0 "[ . 1]" 1
82 1 5 TRP HD1 1 32 SER HA 3.500 . 3.500 2.583 2.253 3.515 0.015 1 0 "[ . 1]" 1
83 1 5 TRP HD1 1 32 SER QB 3.500 . 4.500 3.842 3.680 4.011 . 0 0 "[ . 1]" 1
84 1 5 TRP HE1 1 32 SER HA 5.000 . 5.000 3.126 2.754 3.732 . 0 0 "[ . 1]" 1
85 1 5 TRP HH2 1 32 SER QB 5.000 . 6.000 5.360 5.152 5.455 . 0 0 "[ . 1]" 1
86 1 6 ASN H 1 6 ASN QB 2.800 . 3.800 2.427 2.358 2.493 . 0 0 "[ . 1]" 1
87 1 6 ASN H 1 6 ASN QD 3.500 . 4.500 3.512 3.102 3.818 . 0 0 "[ . 1]" 1
88 1 6 ASN H 1 31 CYS H 3.500 . 3.500 2.777 2.237 3.165 . 0 0 "[ . 1]" 1
89 1 6 ASN H 1 31 CYS QB 2.800 . 3.800 2.646 2.352 2.954 . 0 0 "[ . 1]" 1
90 1 6 ASN HA 1 7 ARG H 5.000 . 5.000 2.473 2.379 2.747 . 0 0 "[ . 1]" 1
91 1 6 ASN QB 1 7 ARG H 3.500 . 4.500 2.655 2.115 3.462 . 0 0 "[ . 1]" 1
92 1 7 ARG H 1 7 ARG QG 2.800 . 3.800 2.494 2.051 3.402 . 0 0 "[ . 1]" 1
93 1 7 ARG QB 1 8 CYS H 3.500 . 4.500 3.205 2.880 3.511 . 0 0 "[ . 1]" 1
94 1 7 ARG QG 1 8 CYS H 5.000 . 6.000 3.857 3.075 4.479 . 0 0 "[ . 1]" 1
95 1 8 CYS H 1 9 GLY H 5.000 . 5.000 4.473 4.363 4.540 . 0 0 "[ . 1]" 1
96 1 8 CYS H 1 29 GLY H 3.500 . 3.500 3.147 2.727 3.502 0.002 9 0 "[ . 1]" 1
97 1 8 CYS H 1 30 ASN HA 3.500 . 3.500 3.245 2.706 3.534 0.034 2 0 "[ . 1]" 1
98 1 8 CYS HA 1 9 GLY H 5.000 . 5.000 2.335 2.227 2.441 . 0 0 "[ . 1]" 1
99 1 8 CYS QB 1 9 GLY H 2.800 . 3.800 3.129 2.590 3.496 . 0 0 "[ . 1]" 1
100 1 8 CYS QB 1 30 ASN HA 5.000 . 6.000 3.786 2.344 4.576 . 0 0 "[ . 1]" 1
101 1 9 GLY H 1 10 PRO HA 5.000 . 5.000 4.235 4.062 4.493 . 0 0 "[ . 1]" 1
102 1 9 GLY H 1 10 PRO QD 3.500 . 4.500 2.912 2.389 3.348 . 0 0 "[ . 1]" 1
103 1 9 GLY H 1 10 PRO QG 5.000 . 6.000 4.791 4.318 5.218 . 0 0 "[ . 1]" 1
104 1 9 GLY QA 1 10 PRO QD 3.500 . 3.500 2.005 1.932 2.116 . 0 0 "[ . 1]" 1
105 1 9 GLY QA 1 11 LYS H 5.000 . 6.000 3.308 3.170 3.563 . 0 0 "[ . 1]" 1
106 1 9 GLY QA 1 12 MET H 5.000 . 6.000 3.325 3.182 3.481 . 0 0 "[ . 1]" 1
107 1 9 GLY QA 1 12 MET QB 5.000 . 7.000 2.902 2.410 3.290 . 0 0 "[ . 1]" 1
108 1 9 GLY QA 1 27 TYR HA 5.000 2.800 6.000 3.638 3.268 3.898 . 0 0 "[ . 1]" 1
109 1 9 GLY QA 1 28 TYR H 5.000 . 6.000 4.871 4.661 5.073 . 0 0 "[ . 1]" 1
110 1 9 GLY QA 1 29 GLY H 5.000 . 6.000 4.144 3.546 4.808 . 0 0 "[ . 1]" 1
111 1 10 PRO HA 1 11 LYS H 5.000 . 5.000 3.544 3.510 3.588 . 0 0 "[ . 1]" 1
112 1 10 PRO HA 1 12 MET H 5.000 . 5.000 3.984 3.778 4.138 . 0 0 "[ . 1]" 1
113 1 10 PRO HA 1 13 ASP H 3.500 . 3.500 3.526 3.364 3.583 0.083 5 0 "[ . 1]" 1
114 1 10 PRO HA 1 14 GLY H 2.800 . 2.800 2.745 2.539 2.815 0.015 7 0 "[ . 1]" 1
115 1 10 PRO HA 1 15 VAL H 3.500 . 3.500 2.273 2.064 2.650 . 0 0 "[ . 1]" 1
116 1 10 PRO QD 1 11 LYS H 5.000 . 6.000 2.588 2.554 2.654 . 0 0 "[ . 1]" 1
117 1 10 PRO QD 1 12 MET H 5.000 . 6.000 4.165 3.893 4.369 . 0 0 "[ . 1]" 1
118 1 10 PRO QD 1 23 CYS QB 3.500 . 5.500 3.106 2.776 3.400 . 0 0 "[ . 1]" 1
119 1 10 PRO QD 1 26 ASP HA 5.000 . 5.000 2.420 1.918 2.738 . 0 0 "[ . 1]" 1
120 1 10 PRO QG 1 23 CYS H 5.000 . 6.000 4.895 4.533 5.105 . 0 0 "[ . 1]" 1
121 1 10 PRO QG 1 23 CYS QB 3.500 . 4.500 3.008 2.532 3.367 . 0 0 "[ . 1]" 1
122 1 11 LYS H 1 11 LYS QB 2.800 . 3.800 2.098 1.976 2.201 . 0 0 "[ . 1]" 1
123 1 11 LYS H 1 11 LYS QG 3.500 . 4.500 3.741 2.661 4.017 . 0 0 "[ . 1]" 1
124 1 11 LYS H 1 12 MET H 2.800 . 2.800 2.491 2.412 2.541 . 0 0 "[ . 1]" 1
125 1 11 LYS H 1 13 ASP H 5.000 . 5.000 4.157 3.905 4.435 . 0 0 "[ . 1]" 1
126 1 11 LYS H 1 26 ASP HA 5.000 . 5.000 3.361 3.088 3.734 . 0 0 "[ . 1]" 1
127 1 11 LYS H 1 26 ASP QB 3.500 . 4.500 3.532 3.145 3.692 . 0 0 "[ . 1]" 1
128 1 11 LYS H 1 27 TYR HA 5.000 . 5.000 4.240 3.776 4.948 . 0 0 "[ . 1]" 1
129 1 11 LYS H 1 27 TYR QD 5.000 . 7.400 5.322 4.580 6.180 . 0 0 "[ . 1]" 1
130 1 11 LYS H 1 27 TYR QE 5.000 . 7.400 5.995 5.220 6.785 . 0 0 "[ . 1]" 1
131 1 11 LYS HA 1 12 MET H 3.500 . 3.500 3.467 3.408 3.511 0.011 3 0 "[ . 1]" 1
132 1 11 LYS HA 1 13 ASP H 5.000 . 5.000 4.694 4.560 4.870 . 0 0 "[ . 1]" 1
133 1 11 LYS QB 1 12 MET H 5.000 . 6.000 3.047 2.871 3.217 . 0 0 "[ . 1]" 1
134 1 11 LYS QB 1 26 ASP QB 5.000 . 6.000 1.993 1.715 2.469 0.085 2 0 "[ . 1]" 1
135 1 11 LYS QB 1 27 TYR QE 3.500 . 6.900 3.440 2.530 4.393 . 0 0 "[ . 1]" 1
136 1 11 LYS QG 1 12 MET H 5.000 . 6.000 4.421 3.949 4.732 . 0 0 "[ . 1]" 1
137 1 11 LYS QG 1 26 ASP HA 5.000 . 6.000 4.779 3.237 5.339 . 0 0 "[ . 1]" 1
138 1 11 LYS QG 1 26 ASP QB 5.000 . 6.000 2.758 1.857 3.415 . 0 0 "[ . 1]" 1
139 1 11 LYS QG 1 27 TYR QE 5.000 . 8.400 3.338 2.070 4.253 . 0 0 "[ . 1]" 1
140 1 12 MET H 1 12 MET QB 2.800 . 3.800 2.175 2.088 2.306 . 0 0 "[ . 1]" 1
141 1 12 MET H 1 12 MET QG 3.500 . 4.500 3.763 3.317 4.055 . 0 0 "[ . 1]" 1
142 1 12 MET H 1 13 ASP H 2.800 . 2.800 2.251 2.151 2.368 . 0 0 "[ . 1]" 1
143 1 12 MET H 1 27 TYR HA 5.000 . 5.000 4.100 3.763 4.543 . 0 0 "[ . 1]" 1
144 1 12 MET H 1 27 TYR QD 5.000 . 7.400 5.061 4.200 5.790 . 0 0 "[ . 1]" 1
145 1 12 MET H 1 27 TYR QE 5.000 . 7.400 5.701 4.412 6.530 . 0 0 "[ . 1]" 1
146 1 12 MET QB 1 13 ASP H 3.500 . 4.500 2.733 2.547 2.949 . 0 0 "[ . 1]" 1
147 1 12 MET QB 1 14 GLY H 5.000 . 6.000 4.480 4.300 4.634 . 0 0 "[ . 1]" 1
148 1 12 MET QG 1 27 TYR HA 5.000 . 6.000 4.202 3.138 5.284 . 0 0 "[ . 1]" 1
149 1 13 ASP H 1 13 ASP QB 3.500 . 4.500 2.362 2.205 2.631 . 0 0 "[ . 1]" 1
150 1 13 ASP H 1 14 GLY H 2.800 . 2.800 2.037 1.967 2.144 . 0 0 "[ . 1]" 1
151 1 13 ASP H 1 14 GLY QA 5.000 . 6.000 4.061 3.978 4.149 . 0 0 "[ . 1]" 1
152 1 13 ASP H 1 15 VAL H 3.500 . 3.500 3.559 3.484 3.608 0.108 3 0 "[ . 1]" 1
153 1 13 ASP HA 1 15 VAL QG 5.000 . 7.400 4.804 4.575 5.205 . 0 0 "[ . 1]" 1
154 1 13 ASP QB 1 14 GLY H 5.000 . 6.000 2.992 2.758 3.508 . 0 0 "[ . 1]" 1
155 1 13 ASP QB 1 15 VAL H 3.500 . 4.500 2.752 2.411 4.089 . 0 0 "[ . 1]" 1
156 1 13 ASP QB 1 15 VAL QG 5.000 . 7.400 3.304 2.975 4.038 . 0 0 "[ . 1]" 1
157 1 14 GLY H 1 15 VAL H 2.800 . 2.800 2.319 2.054 2.526 . 0 0 "[ . 1]" 1
158 1 14 GLY H 1 15 VAL HB 5.000 . 6.000 4.645 4.298 4.845 . 0 0 "[ . 1]" 1
159 1 14 GLY H 1 15 VAL QG 5.000 . 7.400 4.212 3.966 4.466 . 0 0 "[ . 1]" 1
160 1 14 GLY QA 1 15 VAL H 3.500 . 4.500 2.932 2.905 2.963 . 0 0 "[ . 1]" 1
161 1 15 VAL H 1 15 VAL HB 2.800 . 2.800 2.551 2.503 2.639 . 0 0 "[ . 1]" 1
162 1 15 VAL H 1 15 VAL QG 3.500 . 5.900 2.819 2.596 2.975 . 0 0 "[ . 1]" 1
163 1 15 VAL HA 1 16 PRO QD 2.800 . 3.800 1.939 1.910 1.953 . 0 0 "[ . 1]" 1
164 1 15 VAL QG 1 16 PRO QD 5.000 . 7.400 2.682 2.497 2.915 . 0 0 "[ . 1]" 1
165 1 16 PRO QB 1 17 CYS H 3.500 . 4.500 2.323 2.100 2.652 . 0 0 "[ . 1]" 1
166 1 17 CYS H 1 17 CYS QB 2.800 . 3.800 2.127 1.976 2.489 . 0 0 "[ . 1]" 1
167 1 17 CYS H 1 18 CYS H 5.000 . 5.000 4.687 4.669 4.700 . 0 0 "[ . 1]" 1
168 1 17 CYS H 1 31 CYS QB 5.000 . 6.000 5.223 5.003 5.425 . 0 0 "[ . 1]" 1
169 1 17 CYS HA 1 18 CYS H 3.500 . 3.500 2.462 2.420 2.493 . 0 0 "[ . 1]" 1
170 1 17 CYS QB 1 18 CYS H 2.800 . 3.800 2.919 2.585 3.308 . 0 0 "[ . 1]" 1
171 1 17 CYS QB 1 21 TYR H 5.000 . 6.000 4.035 3.862 4.370 . 0 0 "[ . 1]" 1
172 1 17 CYS QB 1 21 TYR QB 5.000 . 7.000 2.364 1.888 2.977 . 0 0 "[ . 1]" 1
173 1 17 CYS QB 1 22 THR HA 3.500 . 4.500 2.750 2.418 3.061 . 0 0 "[ . 1]" 1
174 1 17 CYS QB 1 23 CYS H 5.000 . 6.000 3.417 3.123 3.739 . 0 0 "[ . 1]" 1
175 1 18 CYS H 1 18 CYS QB 3.500 . 4.500 2.127 1.957 2.384 . 0 0 "[ . 1]" 1
176 1 18 CYS H 1 19 GLU H 5.000 . 5.000 4.707 4.683 4.719 . 0 0 "[ . 1]" 1
177 1 18 CYS H 1 21 TYR QD 5.000 . 7.400 3.240 2.693 4.037 . 0 0 "[ . 1]" 1
178 1 18 CYS HA 1 19 GLU H 2.800 . 2.800 2.400 2.333 2.474 . 0 0 "[ . 1]" 1
179 1 18 CYS QB 1 19 GLU H 3.500 . 4.500 2.798 2.417 3.078 . 0 0 "[ . 1]" 1
180 1 18 CYS QB 1 21 TYR QD 5.000 . 8.400 1.952 1.703 2.219 0.097 8 0 "[ . 1]" 1
181 1 18 CYS QB 1 21 TYR QE 5.000 . 8.400 3.317 2.836 3.932 . 0 0 "[ . 1]" 1
182 1 19 GLU H 1 19 GLU QB 2.800 . 3.800 2.074 1.950 2.295 . 0 0 "[ . 1]" 1
183 1 19 GLU H 1 19 GLU QG 3.500 . 4.500 3.309 2.448 3.873 . 0 0 "[ . 1]" 1
184 1 19 GLU H 1 20 PRO QD 3.500 . 4.500 2.251 2.208 2.292 . 0 0 "[ . 1]" 1
185 1 19 GLU H 1 21 TYR H 5.000 . 5.000 4.154 4.096 4.218 . 0 0 "[ . 1]" 1
186 1 19 GLU HA 1 19 GLU QG 3.500 . 4.500 2.206 2.096 2.368 . 0 0 "[ . 1]" 1
187 1 19 GLU HA 1 20 PRO HA 5.000 . 5.000 4.789 4.734 4.820 . 0 0 "[ . 1]" 1
188 1 19 GLU HA 1 21 TYR H 3.500 . 3.500 3.598 3.269 3.662 0.162 4 0 "[ . 1]" 1
189 1 19 GLU QB 1 21 TYR H 5.000 . 6.000 4.296 4.224 4.404 . 0 0 "[ . 1]" 1
190 1 20 PRO QB 1 21 TYR H 5.000 . 6.000 3.786 3.739 3.911 . 0 0 "[ . 1]" 1
191 1 20 PRO QB 1 21 TYR QE 3.500 . 5.900 3.307 3.125 3.491 . 0 0 "[ . 1]" 1
192 1 20 PRO QD 1 21 TYR H 3.500 . 4.500 3.038 2.984 3.153 . 0 0 "[ . 1]" 1
193 1 20 PRO QD 1 21 TYR QD 5.000 . 8.400 3.481 3.205 3.797 . 0 0 "[ . 1]" 1
194 1 20 PRO QD 1 21 TYR QE 3.500 . 6.900 4.250 4.145 4.416 . 0 0 "[ . 1]" 1
195 1 20 PRO QG 1 21 TYR H 5.000 . 6.000 3.412 3.294 3.674 . 0 0 "[ . 1]" 1
196 1 20 PRO QG 1 21 TYR QD 5.000 . 8.400 2.629 2.098 3.153 . 0 0 "[ . 1]" 1
197 1 20 PRO QG 1 21 TYR QE 5.000 . 7.400 2.604 2.381 2.862 . 0 0 "[ . 1]" 1
198 1 21 TYR H 1 21 TYR QB 2.800 . 3.800 2.640 2.619 2.657 . 0 0 "[ . 1]" 1
199 1 21 TYR H 1 21 TYR QD 2.800 . 5.200 3.389 3.187 3.499 . 0 0 "[ . 1]" 1
200 1 21 TYR H 1 22 THR H 5.000 . 5.000 4.481 4.450 4.504 . 0 0 "[ . 1]" 1
201 1 21 TYR HA 1 21 TYR QD 3.500 . 5.900 2.345 2.190 2.555 . 0 0 "[ . 1]" 1
202 1 21 TYR HA 1 21 TYR QE 5.000 . 7.400 4.426 4.348 4.506 . 0 0 "[ . 1]" 1
203 1 21 TYR HA 1 22 THR H 3.500 . 3.500 2.478 2.375 2.579 . 0 0 "[ . 1]" 1
204 1 21 TYR QB 1 21 TYR QD 2.800 . 5.200 2.167 2.150 2.184 . 0 0 "[ . 1]" 1
205 1 21 TYR QB 1 22 THR H 3.500 . 3.500 2.491 2.270 2.663 . 0 0 "[ . 1]" 1
206 1 21 TYR QB 1 31 CYS HA 5.000 . 6.000 4.343 3.596 4.745 . 0 0 "[ . 1]" 1
207 1 21 TYR QB 1 32 SER HA 5.000 . 6.000 4.760 4.434 5.055 . 0 0 "[ . 1]" 1
208 1 21 TYR QD 1 22 THR H 3.500 . 5.900 3.829 3.527 4.055 . 0 0 "[ . 1]" 1
209 1 21 TYR QD 1 32 SER HA 5.000 . 7.400 4.294 2.903 4.693 . 0 0 "[ . 1]" 1
210 1 21 TYR QD 1 32 SER QB 5.000 . 8.400 5.312 4.318 6.100 . 0 0 "[ . 1]" 1
211 1 21 TYR QE 1 22 THR H 5.000 . 7.400 6.061 5.797 6.232 . 0 0 "[ . 1]" 1
212 1 21 TYR QE 1 32 SER HA 5.000 . 7.400 5.043 3.144 5.869 . 0 0 "[ . 1]" 1
213 1 22 THR H 1 23 CYS H 5.000 . 5.000 4.456 4.421 4.491 . 0 0 "[ . 1]" 1
214 1 22 THR H 1 32 SER H 3.500 . 3.500 3.154 2.651 3.516 0.016 10 0 "[ . 1]" 1
215 1 22 THR HA 1 23 CYS H 2.800 . 2.800 2.350 2.331 2.399 . 0 0 "[ . 1]" 1
216 1 22 THR HB 1 23 CYS H 2.800 . 2.800 2.821 2.808 2.852 0.052 7 0 "[ . 1]" 1
217 1 22 THR MG 1 23 CYS H 5.000 . 6.000 3.576 3.095 3.799 . 0 0 "[ . 1]" 1
218 1 23 CYS H 1 23 CYS QB 2.800 . 3.800 2.235 2.122 2.326 . 0 0 "[ . 1]" 1
219 1 23 CYS HA 1 31 CYS HA 3.500 . 3.500 3.028 2.101 3.504 0.004 4 0 "[ . 1]" 1
220 1 23 CYS QB 1 24 THR H 5.000 . 6.000 3.204 2.393 3.838 . 0 0 "[ . 1]" 1
221 1 23 CYS QB 1 25 SER H 5.000 . 6.000 3.523 2.667 4.556 . 0 0 "[ . 1]" 1
222 1 24 THR H 1 24 THR MG 3.500 . 4.500 3.039 2.065 3.769 . 0 0 "[ . 1]" 1
223 1 24 THR H 1 25 SER H 2.800 . 2.800 2.486 2.227 2.764 . 0 0 "[ . 1]" 1
224 1 24 THR H 1 29 GLY QA 5.000 . 6.000 3.297 2.740 4.112 . 0 0 "[ . 1]" 1
225 1 24 THR H 1 30 ASN H 3.500 . 3.500 3.032 2.384 3.541 0.041 10 0 "[ . 1]" 1
226 1 24 THR H 1 30 ASN QB 5.000 . 6.000 4.817 4.329 5.300 . 0 0 "[ . 1]" 1
227 1 24 THR HA 1 24 THR MG 3.500 . 4.500 2.395 2.229 3.199 . 0 0 "[ . 1]" 1
228 1 24 THR HA 1 25 SER H 3.500 . 3.500 3.554 3.479 3.581 0.081 1 0 "[ . 1]" 1
229 1 24 THR MG 1 25 SER H 5.000 . 6.000 3.504 2.141 3.944 . 0 0 "[ . 1]" 1
230 1 24 THR MG 1 29 GLY QA 5.000 . 7.000 3.636 2.048 4.438 . 0 0 "[ . 1]" 1
231 1 24 THR MG 1 30 ASN H 3.500 . 4.500 3.251 2.033 3.681 . 0 0 "[ . 1]" 1
232 1 25 SER H 1 25 SER QB 3.500 . 4.500 2.416 2.204 2.537 . 0 0 "[ . 1]" 1
233 1 25 SER H 1 26 ASP H 5.000 . 5.000 4.453 4.317 4.510 . 0 0 "[ . 1]" 1
234 1 25 SER H 1 29 GLY H 5.000 . 5.000 4.432 4.071 4.976 . 0 0 "[ . 1]" 1
235 1 25 SER H 1 30 ASN H 5.000 . 5.000 3.662 3.199 4.378 . 0 0 "[ . 1]" 1
236 1 25 SER HA 1 26 ASP H 3.500 . 3.500 2.569 2.207 2.847 . 0 0 "[ . 1]" 1
237 1 25 SER QB 1 26 ASP H 5.000 . 6.000 2.531 1.986 3.788 . 0 0 "[ . 1]" 1
238 1 25 SER QB 1 27 TYR H 5.000 . 6.000 3.064 2.655 3.480 . 0 0 "[ . 1]" 1
239 1 25 SER QB 1 28 TYR H 2.800 . 3.800 2.769 2.584 2.947 . 0 0 "[ . 1]" 1
240 1 25 SER QB 1 29 GLY H 5.000 . 6.000 3.555 3.171 4.180 . 0 0 "[ . 1]" 1
241 1 25 SER QB 1 29 GLY QA 5.000 2.800 6.000 2.225 1.798 2.658 1.002 8 6 "[- **. +**]" 1
242 1 26 ASP H 1 26 ASP QB 3.500 . 4.500 2.190 2.022 2.649 . 0 0 "[ . 1]" 1
243 1 26 ASP H 1 27 TYR H 2.800 . 2.800 2.290 2.085 2.657 . 0 0 "[ . 1]" 1
244 1 26 ASP H 1 27 TYR QB 5.000 . 6.000 4.143 3.847 4.617 . 0 0 "[ . 1]" 1
245 1 26 ASP H 1 27 TYR QD 5.000 . 7.400 4.117 3.246 4.692 . 0 0 "[ . 1]" 1
246 1 26 ASP H 1 27 TYR QE 5.000 . 7.400 5.788 4.734 6.500 . 0 0 "[ . 1]" 1
247 1 26 ASP H 1 28 TYR H 5.000 . 5.000 4.030 2.972 4.693 . 0 0 "[ . 1]" 1
248 1 26 ASP HA 1 27 TYR H 5.000 . 5.000 3.559 3.517 3.592 . 0 0 "[ . 1]" 1
249 1 26 ASP QB 1 27 TYR H 3.500 . 4.500 2.745 2.419 3.490 . 0 0 "[ . 1]" 1
250 1 26 ASP QB 1 27 TYR HA 5.000 . 6.000 4.067 3.912 4.583 . 0 0 "[ . 1]" 1
251 1 26 ASP QB 1 27 TYR QD 2.800 . 6.200 3.191 2.406 4.736 . 0 0 "[ . 1]" 1
252 1 27 TYR H 1 27 TYR QB 2.800 . 3.800 2.184 2.016 2.409 . 0 0 "[ . 1]" 1
253 1 27 TYR H 1 27 TYR QD 3.500 . 5.900 2.750 2.261 3.419 . 0 0 "[ . 1]" 1
254 1 27 TYR H 1 28 TYR H 2.800 . 2.800 2.536 2.135 2.763 . 0 0 "[ . 1]" 1
255 1 27 TYR HA 1 27 TYR QD 3.500 . 5.900 2.614 2.127 2.979 . 0 0 "[ . 1]" 1
256 1 27 TYR HA 1 28 TYR H 3.500 . 3.500 3.574 3.536 3.583 0.083 3 0 "[ . 1]" 1
257 1 27 TYR QB 1 27 TYR QD 2.800 . 5.200 2.163 2.150 2.182 . 0 0 "[ . 1]" 1
258 1 27 TYR QB 1 28 TYR H 2.800 . 3.800 2.282 2.111 2.750 . 0 0 "[ . 1]" 1
259 1 27 TYR QB 1 28 TYR QD 5.000 . 7.400 3.771 2.075 5.023 . 0 0 "[ . 1]" 1
260 1 28 TYR H 1 28 TYR QB 3.500 . 3.500 2.575 2.367 3.012 . 0 0 "[ . 1]" 1
261 1 28 TYR H 1 28 TYR QD 5.000 . 7.400 3.756 2.249 4.432 . 0 0 "[ . 1]" 1
262 1 28 TYR H 1 29 GLY H 5.000 . 5.000 3.981 3.636 4.239 . 0 0 "[ . 1]" 1
263 1 28 TYR QB 1 28 TYR QD 2.800 . 5.200 2.170 2.152 2.194 . 0 0 "[ . 1]" 1
264 1 28 TYR QB 1 29 GLY H 5.000 . 6.000 3.806 3.332 4.060 . 0 0 "[ . 1]" 1
265 1 28 TYR QD 1 29 GLY H 5.000 . 7.400 3.862 2.573 4.423 . 0 0 "[ . 1]" 1
266 1 29 GLY QA 1 30 ASN H 2.800 . 3.800 2.279 2.179 2.327 . 0 0 "[ . 1]" 1
267 1 30 ASN H 1 30 ASN QB 2.800 . 3.800 2.538 2.208 3.218 . 0 0 "[ . 1]" 1
268 1 30 ASN H 1 31 CYS H 5.000 . 5.000 4.468 4.253 4.560 . 0 0 "[ . 1]" 1
269 1 30 ASN HA 1 31 CYS H 2.800 . 2.800 2.401 2.196 2.548 . 0 0 "[ . 1]" 1
270 1 30 ASN QB 1 31 CYS H 2.800 . 3.800 2.736 2.311 3.316 . 0 0 "[ . 1]" 1
271 1 31 CYS H 1 31 CYS QB 2.800 . 3.800 2.424 2.171 2.569 . 0 0 "[ . 1]" 1
272 1 31 CYS H 1 32 SER H 5.000 . 5.000 4.557 4.453 4.675 . 0 0 "[ . 1]" 1
273 1 31 CYS HA 1 32 SER H 3.500 . 3.500 2.415 2.252 2.591 . 0 0 "[ . 1]" 1
274 1 31 CYS HA 1 32 SER HA 5.000 . 5.000 4.633 4.565 4.698 . 0 0 "[ . 1]" 1
275 1 31 CYS HA 1 32 SER QB 5.000 . 6.000 4.223 3.831 4.434 . 0 0 "[ . 1]" 1
276 1 31 CYS QB 1 32 SER H 3.500 . 4.500 3.019 2.293 3.678 . 0 0 "[ . 1]" 1
277 1 32 SER H 1 32 SER QB 3.500 . 4.500 3.219 2.832 3.346 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 5:13:31 AM GMT (wattos1)