NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406037 |
1xga   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xga
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 137
_Distance_constraint_stats_list.Viol_count 1006
_Distance_constraint_stats_list.Viol_total 1327.410
_Distance_constraint_stats_list.Viol_max 0.216
_Distance_constraint_stats_list.Viol_rms 0.0205
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0377
_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 GLU 1.248 0.054 15 0 "[ . 1 . 2 . 3 .]"
1 2 CYS 7.559 0.082 28 0 "[ . 1 . 2 . 3 .]"
1 3 CYS 4.942 0.082 28 0 "[ . 1 . 2 . 3 .]"
1 4 ASN 3.067 0.070 4 0 "[ . 1 . 2 . 3 .]"
1 5 PRO 2.790 0.060 15 0 "[ . 1 . 2 . 3 .]"
1 6 ALA 3.197 0.062 29 0 "[ . 1 . 2 . 3 .]"
1 7 CYS 3.600 0.059 27 0 "[ . 1 . 2 . 3 .]"
1 8 GLY 2.119 0.062 29 0 "[ . 1 . 2 . 3 .]"
1 9 ARG 6.632 0.216 20 0 "[ . 1 . 2 . 3 .]"
1 10 HIS 4.839 0.184 10 0 "[ . 1 . 2 . 3 .]"
1 11 TYR 9.270 0.117 21 0 "[ . 1 . 2 . 3 .]"
1 12 SER 12.516 0.117 21 0 "[ . 1 . 2 . 3 .]"
1 13 CYS 3.409 0.101 22 0 "[ . 1 . 2 . 3 .]"
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 GLU HA 1 1 GLU HB2 0.000 . 3.000 2.457 2.423 2.484 . 0 0 "[ . 1 . 2 . 3 .]" 1
2 1 1 GLU HA 1 1 GLU HB3 0.000 . 3.000 2.640 2.491 3.030 0.030 26 0 "[ . 1 . 2 . 3 .]" 1
3 1 1 GLU HA 1 2 CYS H 0.000 . 2.700 2.373 2.175 2.490 . 0 0 "[ . 1 . 2 . 3 .]" 1
4 1 1 GLU HA 1 2 CYS HA 0.000 . 5.000 4.493 4.472 4.504 . 0 0 "[ . 1 . 2 . 3 .]" 1
5 1 1 GLU HA 1 12 SER H 0.000 . 6.000 5.468 5.127 5.680 . 0 0 "[ . 1 . 2 . 3 .]" 1
6 1 1 GLU HB2 1 2 CYS H 0.000 . 3.700 2.642 2.157 3.754 0.054 15 0 "[ . 1 . 2 . 3 .]" 1
7 1 1 GLU HB2 1 2 CYS HA 0.000 . 6.000 4.905 4.586 5.768 . 0 0 "[ . 1 . 2 . 3 .]" 1
8 1 1 GLU HB3 1 2 CYS H 0.000 . 3.700 3.687 3.602 3.751 0.051 6 0 "[ . 1 . 2 . 3 .]" 1
9 1 1 GLU HB3 1 2 CYS HA 0.000 . 6.000 5.537 4.762 5.808 . 0 0 "[ . 1 . 2 . 3 .]" 1
10 1 1 GLU QG 1 2 CYS H 0.000 . 4.500 2.962 1.837 3.361 . 0 0 "[ . 1 . 2 . 3 .]" 1
11 1 1 GLU QG 1 2 CYS HA 0.000 . 5.000 3.801 3.471 4.143 . 0 0 "[ . 1 . 2 . 3 .]" 1
12 1 1 GLU QG 1 3 CYS H 0.000 . 6.000 5.002 4.558 5.253 . 0 0 "[ . 1 . 2 . 3 .]" 1
13 1 2 CYS H 1 2 CYS HA 0.000 . 3.000 2.998 2.970 3.003 0.003 29 0 "[ . 1 . 2 . 3 .]" 1
14 1 2 CYS H 1 2 CYS HB2 0.000 . 2.700 2.713 2.655 2.773 0.073 26 0 "[ . 1 . 2 . 3 .]" 1
15 1 2 CYS H 1 2 CYS HB3 0.000 . 3.500 2.812 2.742 2.960 . 0 0 "[ . 1 . 2 . 3 .]" 1
16 1 2 CYS H 1 3 CYS HB2 0.000 . 6.000 4.672 4.599 4.715 . 0 0 "[ . 1 . 2 . 3 .]" 1
17 1 2 CYS H 1 3 CYS HB3 0.000 . 6.000 5.978 5.869 6.015 0.015 5 0 "[ . 1 . 2 . 3 .]" 1
18 1 2 CYS H 1 11 TYR H 0.000 . 6.000 6.018 5.961 6.045 0.045 15 0 "[ . 1 . 2 . 3 .]" 1
19 1 2 CYS H 1 12 SER H 0.000 . 3.500 3.459 3.388 3.526 0.026 6 0 "[ . 1 . 2 . 3 .]" 1
20 1 2 CYS H 1 12 SER HB2 0.000 . 4.000 3.902 3.635 4.015 0.015 15 0 "[ . 1 . 2 . 3 .]" 1
21 1 2 CYS H 1 12 SER HB3 0.000 . 4.000 2.620 2.343 2.827 . 0 0 "[ . 1 . 2 . 3 .]" 1
22 1 2 CYS HA 1 2 CYS HB2 0.000 . 2.700 2.632 2.612 2.671 . 0 0 "[ . 1 . 2 . 3 .]" 1
23 1 2 CYS HB2 1 3 CYS H 0.000 . 4.000 4.068 4.044 4.082 0.082 28 0 "[ . 1 . 2 . 3 .]" 1
24 1 2 CYS HB2 1 7 CYS HA 0.000 . 5.000 4.773 4.737 4.789 . 0 0 "[ . 1 . 2 . 3 .]" 1
25 1 2 CYS HB2 1 10 HIS HD2 0.000 . 4.500 3.193 2.297 4.524 0.024 18 0 "[ . 1 . 2 . 3 .]" 1
26 1 2 CYS HB3 1 3 CYS H 0.000 . 5.000 3.361 3.209 3.435 . 0 0 "[ . 1 . 2 . 3 .]" 1
27 1 2 CYS HB3 1 7 CYS HA 0.000 . 4.000 4.031 4.021 4.038 0.038 17 0 "[ . 1 . 2 . 3 .]" 1
28 1 2 CYS HB3 1 10 HIS HD2 0.000 . 6.000 3.951 2.543 5.628 . 0 0 "[ . 1 . 2 . 3 .]" 1
29 1 2 CYS HB3 1 12 SER H 0.000 . 3.500 3.534 3.520 3.556 0.056 21 0 "[ . 1 . 2 . 3 .]" 1
30 1 3 CYS H 1 3 CYS HA 0.000 . 3.000 2.919 2.913 2.924 . 0 0 "[ . 1 . 2 . 3 .]" 1
31 1 3 CYS H 1 4 ASN H 0.000 . 2.700 2.762 2.749 2.770 0.070 4 0 "[ . 1 . 2 . 3 .]" 1
32 1 3 CYS H 1 12 SER H 0.000 . 6.000 5.002 4.893 5.077 . 0 0 "[ . 1 . 2 . 3 .]" 1
33 1 3 CYS HA 1 4 ASN H 0.000 . 2.700 2.474 2.452 2.500 . 0 0 "[ . 1 . 2 . 3 .]" 1
34 1 3 CYS HA 1 11 TYR QD 0.000 . 7.500 2.760 2.654 2.811 . 0 0 "[ . 1 . 2 . 3 .]" 1
35 1 3 CYS HA 1 11 TYR QE 0.000 . 6.500 2.781 2.685 2.870 . 0 0 "[ . 1 . 2 . 3 .]" 1
36 1 3 CYS HA 1 12 SER H 0.000 . 3.500 3.443 3.307 3.523 0.023 7 0 "[ . 1 . 2 . 3 .]" 1
37 1 3 CYS HB2 1 13 CYS HA 0.000 . 5.000 5.005 5.000 5.019 0.019 15 0 "[ . 1 . 2 . 3 .]" 1
38 1 4 ASN H 1 4 ASN HA 0.000 . 3.000 2.989 2.985 2.991 . 0 0 "[ . 1 . 2 . 3 .]" 1
39 1 4 ASN H 1 4 ASN QB 0.000 . 3.700 2.732 2.697 2.762 . 0 0 "[ . 1 . 2 . 3 .]" 1
40 1 4 ASN H 1 5 PRO HD2 0.000 . 6.000 5.030 5.008 5.042 . 0 0 "[ . 1 . 2 . 3 .]" 1
41 1 4 ASN H 1 5 PRO HD3 0.000 . 6.000 4.835 4.822 4.860 . 0 0 "[ . 1 . 2 . 3 .]" 1
42 1 4 ASN H 1 6 ALA H 0.000 . 6.000 4.661 4.624 4.727 . 0 0 "[ . 1 . 2 . 3 .]" 1
43 1 4 ASN H 1 7 CYS H 0.000 . 5.000 3.206 3.178 3.261 . 0 0 "[ . 1 . 2 . 3 .]" 1
44 1 4 ASN H 1 7 CYS HB2 0.000 . 5.000 1.917 1.836 2.003 . 0 0 "[ . 1 . 2 . 3 .]" 1
45 1 4 ASN H 1 7 CYS HB3 0.000 . 4.000 3.093 3.040 3.152 . 0 0 "[ . 1 . 2 . 3 .]" 1
46 1 4 ASN HA 1 5 PRO HD2 0.000 . 2.700 2.726 2.723 2.731 0.031 1 0 "[ . 1 . 2 . 3 .]" 1
47 1 4 ASN HA 1 5 PRO HD3 0.000 . 2.700 2.152 2.139 2.185 . 0 0 "[ . 1 . 2 . 3 .]" 1
48 1 4 ASN HA 1 11 TYR QD 0.000 . 8.000 4.555 4.302 4.748 . 0 0 "[ . 1 . 2 . 3 .]" 1
49 1 4 ASN HA 1 11 TYR QE 0.000 . 7.000 4.516 4.146 4.821 . 0 0 "[ . 1 . 2 . 3 .]" 1
50 1 4 ASN QB 1 5 PRO HD2 0.000 . 3.700 2.002 1.972 2.016 . 0 0 "[ . 1 . 2 . 3 .]" 1
51 1 4 ASN QB 1 5 PRO HD3 0.000 . 3.700 3.095 3.090 3.099 . 0 0 "[ . 1 . 2 . 3 .]" 1
52 1 4 ASN QB 1 6 ALA H 0.000 . 3.700 2.091 2.044 2.142 . 0 0 "[ . 1 . 2 . 3 .]" 1
53 1 5 PRO HB2 1 6 ALA H 0.000 . 5.000 3.152 3.129 3.207 . 0 0 "[ . 1 . 2 . 3 .]" 1
54 1 5 PRO HB3 1 6 ALA H 0.000 . 5.000 4.167 4.151 4.193 . 0 0 "[ . 1 . 2 . 3 .]" 1
55 1 5 PRO HD2 1 6 ALA H 0.000 . 3.500 2.269 2.250 2.287 . 0 0 "[ . 1 . 2 . 3 .]" 1
56 1 5 PRO HD3 1 6 ALA H 0.000 . 3.500 3.554 3.547 3.560 0.060 15 0 "[ . 1 . 2 . 3 .]" 1
57 1 5 PRO HG2 1 6 ALA H 0.000 . 5.000 3.505 3.371 3.546 . 0 0 "[ . 1 . 2 . 3 .]" 1
58 1 5 PRO HG3 1 6 ALA H 0.000 . 5.000 4.308 4.268 4.329 . 0 0 "[ . 1 . 2 . 3 .]" 1
59 1 6 ALA H 1 6 ALA HA 0.000 . 3.000 2.899 2.893 2.906 . 0 0 "[ . 1 . 2 . 3 .]" 1
60 1 6 ALA H 1 7 CYS H 0.000 . 2.700 2.399 2.367 2.419 . 0 0 "[ . 1 . 2 . 3 .]" 1
61 1 6 ALA H 1 8 GLY H 0.000 . 4.000 4.038 4.027 4.062 0.062 29 0 "[ . 1 . 2 . 3 .]" 1
62 1 6 ALA HA 1 7 CYS H 0.000 . 3.500 3.461 3.446 3.468 . 0 0 "[ . 1 . 2 . 3 .]" 1
63 1 6 ALA HA 1 8 GLY H 0.000 . 3.500 3.434 3.354 3.489 . 0 0 "[ . 1 . 2 . 3 .]" 1
64 1 7 CYS H 1 7 CYS HA 0.000 . 3.000 2.890 2.885 2.895 . 0 0 "[ . 1 . 2 . 3 .]" 1
65 1 7 CYS H 1 7 CYS HB2 0.000 . 2.700 2.459 2.413 2.479 . 0 0 "[ . 1 . 2 . 3 .]" 1
66 1 7 CYS H 1 7 CYS HB3 0.000 . 3.500 3.556 3.548 3.559 0.059 27 0 "[ . 1 . 2 . 3 .]" 1
67 1 7 CYS H 1 8 GLY H 0.000 . 2.700 2.683 2.660 2.707 0.007 29 0 "[ . 1 . 2 . 3 .]" 1
68 1 7 CYS H 1 8 GLY HA2 0.000 . 5.000 4.914 4.855 4.939 . 0 0 "[ . 1 . 2 . 3 .]" 1
69 1 7 CYS H 1 8 GLY HA3 0.000 . 5.000 5.007 5.002 5.012 0.012 24 0 "[ . 1 . 2 . 3 .]" 1
70 1 7 CYS H 1 11 TYR QD 0.000 . 7.000 4.319 4.199 4.458 . 0 0 "[ . 1 . 2 . 3 .]" 1
71 1 7 CYS HA 1 8 GLY H 0.000 . 3.500 3.261 3.226 3.287 . 0 0 "[ . 1 . 2 . 3 .]" 1
72 1 7 CYS HA 1 10 HIS QB 0.000 . 5.500 4.534 3.752 5.010 . 0 0 "[ . 1 . 2 . 3 .]" 1
73 1 7 CYS HB2 1 8 GLY H 0.000 . 5.000 3.551 3.500 3.636 . 0 0 "[ . 1 . 2 . 3 .]" 1
74 1 7 CYS HB2 1 10 HIS H 0.000 . 5.000 4.896 4.752 5.011 0.011 21 0 "[ . 1 . 2 . 3 .]" 1
75 1 7 CYS HB2 1 11 TYR H 0.000 . 4.500 4.502 4.356 4.529 0.029 29 0 "[ . 1 . 2 . 3 .]" 1
76 1 7 CYS HB2 1 11 TYR QD 0.000 . 5.000 2.285 2.210 2.389 . 0 0 "[ . 1 . 2 . 3 .]" 1
77 1 7 CYS HB3 1 8 GLY H 0.000 . 4.500 4.227 4.191 4.269 . 0 0 "[ . 1 . 2 . 3 .]" 1
78 1 7 CYS HB3 1 10 HIS H 0.000 . 6.000 3.701 3.521 3.849 . 0 0 "[ . 1 . 2 . 3 .]" 1
79 1 7 CYS HB3 1 11 TYR H 0.000 . 5.000 3.519 3.398 3.582 . 0 0 "[ . 1 . 2 . 3 .]" 1
80 1 7 CYS HB3 1 11 TYR QD 0.000 . 6.500 3.323 3.235 3.393 . 0 0 "[ . 1 . 2 . 3 .]" 1
81 1 8 GLY H 1 8 GLY HA2 0.000 . 2.700 2.713 2.661 2.750 0.050 29 0 "[ . 1 . 2 . 3 .]" 1
82 1 8 GLY H 1 8 GLY HA3 0.000 . 2.700 2.349 2.334 2.366 . 0 0 "[ . 1 . 2 . 3 .]" 1
83 1 8 GLY H 1 9 ARG H 0.000 . 5.000 2.988 2.794 3.171 . 0 0 "[ . 1 . 2 . 3 .]" 1
84 1 8 GLY H 1 11 TYR HB3 0.000 . 6.000 5.485 5.267 5.616 . 0 0 "[ . 1 . 2 . 3 .]" 1
85 1 8 GLY HA2 1 9 ARG H 0.000 . 3.700 3.481 3.426 3.530 . 0 0 "[ . 1 . 2 . 3 .]" 1
86 1 8 GLY HA2 1 10 HIS H 0.000 . 6.000 4.791 4.579 5.047 . 0 0 "[ . 1 . 2 . 3 .]" 1
87 1 8 GLY HA3 1 9 ARG H 0.000 . 3.700 2.917 2.832 3.093 . 0 0 "[ . 1 . 2 . 3 .]" 1
88 1 8 GLY HA3 1 10 HIS H 0.000 . 6.000 5.013 4.918 5.137 . 0 0 "[ . 1 . 2 . 3 .]" 1
89 1 9 ARG H 1 9 ARG HB2 0.000 . 3.500 2.501 2.302 3.563 0.063 10 0 "[ . 1 . 2 . 3 .]" 1
90 1 9 ARG H 1 9 ARG HB3 0.000 . 3.500 3.464 2.476 3.565 0.065 24 0 "[ . 1 . 2 . 3 .]" 1
91 1 9 ARG H 1 9 ARG QD 0.000 . 5.000 3.540 1.653 3.929 . 0 0 "[ . 1 . 2 . 3 .]" 1
92 1 9 ARG H 1 9 ARG HG2 0.000 . 3.500 2.340 1.969 3.511 0.011 28 0 "[ . 1 . 2 . 3 .]" 1
93 1 9 ARG H 1 9 ARG HG3 0.000 . 3.500 3.368 2.132 3.586 0.086 10 0 "[ . 1 . 2 . 3 .]" 1
94 1 9 ARG H 1 10 HIS H 0.000 . 3.500 2.496 2.134 2.585 . 0 0 "[ . 1 . 2 . 3 .]" 1
95 1 9 ARG HA 1 10 HIS H 0.000 . 3.500 3.513 3.405 3.536 0.036 22 0 "[ . 1 . 2 . 3 .]" 1
96 1 9 ARG HA 1 11 TYR H 0.000 . 5.000 4.512 4.110 4.898 . 0 0 "[ . 1 . 2 . 3 .]" 1
97 1 9 ARG HB2 1 9 ARG QD 0.000 . 3.500 3.143 2.311 3.298 . 0 0 "[ . 1 . 2 . 3 .]" 1
98 1 9 ARG HB2 1 9 ARG HG2 0.000 . 2.700 2.573 2.442 2.916 0.216 20 0 "[ . 1 . 2 . 3 .]" 1
99 1 9 ARG HB2 1 9 ARG HG3 0.000 . 2.700 2.376 2.269 2.437 . 0 0 "[ . 1 . 2 . 3 .]" 1
100 1 9 ARG HB2 1 10 HIS H 0.000 . 3.500 2.567 2.356 3.525 0.025 7 0 "[ . 1 . 2 . 3 .]" 1
101 1 9 ARG HB3 1 9 ARG QD 0.000 . 3.500 2.354 2.237 2.464 . 0 0 "[ . 1 . 2 . 3 .]" 1
102 1 9 ARG HB3 1 9 ARG HG2 0.000 . 3.000 2.926 2.363 3.034 0.034 30 0 "[ . 1 . 2 . 3 .]" 1
103 1 9 ARG HB3 1 9 ARG HG3 0.000 . 3.000 2.611 2.478 3.030 0.030 28 0 "[ . 1 . 2 . 3 .]" 1
104 1 9 ARG HB3 1 10 HIS H 0.000 . 3.500 3.534 3.506 3.684 0.184 10 0 "[ . 1 . 2 . 3 .]" 1
105 1 9 ARG HG2 1 10 HIS H 0.000 . 5.000 4.056 1.726 4.859 . 0 0 "[ . 1 . 2 . 3 .]" 1
106 1 9 ARG HG3 1 10 HIS H 0.000 . 5.000 4.496 2.130 4.887 . 0 0 "[ . 1 . 2 . 3 .]" 1
107 1 10 HIS H 1 10 HIS QB 0.000 . 3.700 2.775 2.364 3.125 . 0 0 "[ . 1 . 2 . 3 .]" 1
108 1 10 HIS H 1 10 HIS HD2 0.000 . 5.000 4.489 2.389 5.048 0.048 21 0 "[ . 1 . 2 . 3 .]" 1
109 1 10 HIS H 1 11 TYR H 0.000 . 2.700 2.733 2.718 2.751 0.051 20 0 "[ . 1 . 2 . 3 .]" 1
110 1 10 HIS H 1 11 TYR HB2 0.000 . 6.000 4.383 4.277 4.508 . 0 0 "[ . 1 . 2 . 3 .]" 1
111 1 10 HIS H 1 11 TYR HB3 0.000 . 6.000 4.920 4.776 5.069 . 0 0 "[ . 1 . 2 . 3 .]" 1
112 1 10 HIS HA 1 11 TYR H 0.000 . 2.700 2.725 2.576 2.805 0.105 21 0 "[ . 1 . 2 . 3 .]" 1
113 1 10 HIS QB 1 11 TYR H 0.000 . 4.500 3.956 3.800 4.022 . 0 0 "[ . 1 . 2 . 3 .]" 1
114 1 11 TYR H 1 11 TYR HA 0.000 . 3.000 2.905 2.887 2.920 . 0 0 "[ . 1 . 2 . 3 .]" 1
115 1 11 TYR H 1 11 TYR HB2 0.000 . 4.000 2.657 2.618 2.692 . 0 0 "[ . 1 . 2 . 3 .]" 1
116 1 11 TYR H 1 11 TYR HB3 0.000 . 4.000 2.414 2.351 2.537 . 0 0 "[ . 1 . 2 . 3 .]" 1
117 1 11 TYR H 1 11 TYR QD 0.000 . 5.500 4.211 4.174 4.274 . 0 0 "[ . 1 . 2 . 3 .]" 1
118 1 11 TYR H 1 12 SER H 0.000 . 5.000 4.577 4.556 4.598 . 0 0 "[ . 1 . 2 . 3 .]" 1
119 1 11 TYR HB2 1 12 SER H 0.000 . 3.700 3.794 3.776 3.817 0.117 21 0 "[ . 1 . 2 . 3 .]" 1
120 1 11 TYR HB3 1 12 SER H 0.000 . 3.700 3.780 3.773 3.794 0.094 6 0 "[ . 1 . 2 . 3 .]" 1
121 1 11 TYR QD 1 12 SER H 0.000 . 5.500 3.083 3.070 3.118 . 0 0 "[ . 1 . 2 . 3 .]" 1
122 1 11 TYR QD 1 12 SER HA 0.000 . 4.700 3.083 3.028 3.172 . 0 0 "[ . 1 . 2 . 3 .]" 1
123 1 11 TYR QD 1 13 CYS H 0.000 . 5.500 3.062 3.008 3.153 . 0 0 "[ . 1 . 2 . 3 .]" 1
124 1 11 TYR QE 1 12 SER H 0.000 . 7.000 3.951 3.923 3.987 . 0 0 "[ . 1 . 2 . 3 .]" 1
125 1 11 TYR QE 1 13 CYS H 0.000 . 5.500 2.404 2.356 2.582 . 0 0 "[ . 1 . 2 . 3 .]" 1
126 1 11 TYR QE 1 13 CYS HB2 0.000 . 6.000 4.777 4.758 4.804 . 0 0 "[ . 1 . 2 . 3 .]" 1
127 1 11 TYR QE 1 13 CYS HB3 0.000 . 5.500 4.424 4.341 4.471 . 0 0 "[ . 1 . 2 . 3 .]" 1
128 1 12 SER H 1 12 SER HA 0.000 . 3.000 2.872 2.865 2.889 . 0 0 "[ . 1 . 2 . 3 .]" 1
129 1 12 SER H 1 12 SER HB2 0.000 . 3.500 3.552 3.534 3.559 0.059 28 0 "[ . 1 . 2 . 3 .]" 1
130 1 12 SER H 1 12 SER HB3 0.000 . 3.500 3.234 3.209 3.267 . 0 0 "[ . 1 . 2 . 3 .]" 1
131 1 12 SER H 1 13 CYS H 0.000 . 3.500 2.807 2.356 2.895 . 0 0 "[ . 1 . 2 . 3 .]" 1
132 1 12 SER H 1 13 CYS HB2 0.000 . 5.000 5.092 5.081 5.101 0.101 22 0 "[ . 1 . 2 . 3 .]" 1
133 1 12 SER H 1 13 CYS HB3 0.000 . 6.000 3.540 3.481 3.589 . 0 0 "[ . 1 . 2 . 3 .]" 1
134 1 12 SER HA 1 13 CYS H 0.000 . 2.700 2.459 2.425 2.704 0.004 20 0 "[ . 1 . 2 . 3 .]" 1
135 1 12 SER HB2 1 13 CYS H 0.000 . 5.000 4.678 4.672 4.699 . 0 0 "[ . 1 . 2 . 3 .]" 1
136 1 12 SER HB3 1 13 CYS H 0.000 . 5.000 4.484 4.355 4.501 . 0 0 "[ . 1 . 2 . 3 .]" 1
137 1 13 CYS H 1 13 CYS HA 0.000 . 3.000 2.927 2.921 2.993 . 0 0 "[ . 1 . 2 . 3 .]" 1
stop_
save_
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