NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619052 |
5v4u   |
30271 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5v4u
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 136
_Distance_constraint_stats_list.Viol_count 890
_Distance_constraint_stats_list.Viol_total 3766.508
_Distance_constraint_stats_list.Viol_max 1.126
_Distance_constraint_stats_list.Viol_rms 0.1261
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0692
_Distance_constraint_stats_list.Viol_average_violations_only 0.2116
_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 3 VAL 1.176 0.326 10 0 "[ . 1 . 2]"
1 4 LYS 2.269 0.326 10 0 "[ . 1 . 2]"
1 5 LYS 5.240 0.685 1 3 "[+ . 1- *. 2]"
1 6 LEU 5.503 0.685 1 3 "[+ . 1- *. 2]"
1 7 ASN 0.001 0.001 6 0 "[ . 1 . 2]"
1 8 ASP 0.001 0.001 6 0 "[ . 1 . 2]"
1 9 GLU 8.789 0.426 5 0 "[ . 1 . 2]"
1 10 VAL 14.966 0.701 1 11 "[+ **. * **- * .* **]"
1 11 ALA 7.848 0.267 10 0 "[ . 1 . 2]"
1 12 LEU 6.516 0.349 5 0 "[ . 1 . 2]"
1 13 GLU 7.613 0.349 5 0 "[ . 1 . 2]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 5.714 0.380 8 0 "[ . 1 . 2]"
1 16 LYS 19.594 0.381 12 0 "[ . 1 . 2]"
1 17 ASN 5.276 0.381 12 0 "[ . 1 . 2]"
1 18 GLU 6.134 0.431 17 0 "[ . 1 . 2]"
1 19 ARG 3.914 0.431 17 0 "[ . 1 . 2]"
1 21 VAL 9.005 0.766 14 6 "[ *** *1 +. - 2]"
1 22 HIS 6.894 0.412 5 0 "[ . 1 . 2]"
1 23 ASP 8.265 0.412 5 0 "[ . 1 . 2]"
1 24 GLU 10.724 0.445 3 0 "[ . 1 . 2]"
1 25 GLU 24.572 0.441 13 0 "[ . 1 . 2]"
1 26 VAL 27.343 1.126 11 14 "[****. ***-+ ** ***]"
1 27 GLU 3.492 0.272 1 0 "[ . 1 . 2]"
1 28 LEU 7.523 0.372 15 0 "[ . 1 . 2]"
1 29 GLU 11.349 0.456 14 0 "[ . 1 . 2]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LEU 1.138 0.154 8 0 "[ . 1 . 2]"
1 32 LYS 5.425 0.356 12 0 "[ . 1 . 2]"
1 33 ASN 10.997 0.526 15 1 "[ . 1 + 2]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ARG 7.216 0.367 7 0 "[ . 1 . 2]"
1 36 HIS 13.686 0.459 8 0 "[ . 1 . 2]"
1 37 ASP 10.511 0.459 8 0 "[ . 1 . 2]"
1 38 HIS 8.068 0.559 10 3 "[ - + * . 2]"
1 39 ASP 4.927 0.292 11 0 "[ . 1 . 2]"
1 40 TYR 3.772 0.292 11 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 3 VAL HA 1 4 LYS H 3.500 3.000 4.000 3.271 2.674 3.538 0.326 10 0 "[ . 1 . 2]" 1
2 1 4 LYS H 1 4 LYS QB 3.000 2.500 4.000 2.714 2.271 3.305 0.229 20 0 "[ . 1 . 2]" 1
3 1 5 LYS H 1 5 LYS HA 3.000 2.500 3.500 2.716 2.289 2.954 0.211 2 0 "[ . 1 . 2]" 1
4 1 5 LYS HA 1 6 LEU H 3.500 3.000 4.000 3.054 2.315 3.550 0.685 1 3 "[+ . 1- *. 2]" 1
5 1 5 LYS QB 1 6 LEU H 3.000 3.000 4.500 3.359 2.661 4.054 0.339 6 0 "[ . 1 . 2]" 1
6 1 6 LEU H 1 6 LEU QB 2.500 2.500 4.000 2.645 2.243 3.411 0.257 14 0 "[ . 1 . 2]" 1
7 1 6 LEU H 1 6 LEU MD1 3.500 3.000 5.000 3.892 3.421 4.340 . 0 0 "[ . 1 . 2]" 1
8 1 7 ASN QB 1 8 ASP H 3.000 2.500 4.000 2.923 2.499 3.602 0.001 6 0 "[ . 1 . 2]" 1
9 1 8 ASP H 1 9 GLU H 2.500 . 3.000 2.625 2.434 2.805 . 0 0 "[ . 1 . 2]" 1
10 1 9 GLU H 1 9 GLU QB 3.000 2.500 4.000 2.384 2.285 2.445 0.215 14 0 "[ . 1 . 2]" 1
11 1 9 GLU H 1 10 VAL H 2.500 . 3.000 2.698 2.621 2.795 . 0 0 "[ . 1 . 2]" 1
12 1 9 GLU H 1 11 ALA H 3.500 3.000 4.000 4.068 3.858 4.210 0.210 17 0 "[ . 1 . 2]" 1
13 1 9 GLU HA 1 10 VAL H 3.500 3.000 4.000 3.549 3.502 3.586 . 0 0 "[ . 1 . 2]" 1
14 1 9 GLU QB 1 10 VAL H 3.500 3.000 4.500 2.841 2.574 3.527 0.426 5 0 "[ . 1 . 2]" 1
15 1 10 VAL H 1 10 VAL HA 2.500 . 3.000 2.834 2.780 2.881 . 0 0 "[ . 1 . 2]" 1
16 1 10 VAL H 1 10 VAL HB 2.500 2.500 3.000 2.609 2.372 3.531 0.531 9 3 "[ * . +1- . 2]" 1
17 1 10 VAL H 1 10 VAL MG1 2.500 . 3.000 2.742 1.908 3.701 0.701 1 8 "[+ *. * * * .* *-]" 1
18 1 10 VAL HB 1 11 ALA H 3.500 3.000 4.000 3.437 2.787 3.958 0.213 1 0 "[ . 1 . 2]" 1
19 1 11 ALA H 1 11 ALA HA 2.500 . 3.000 2.825 2.811 2.835 . 0 0 "[ . 1 . 2]" 1
20 1 11 ALA H 1 11 ALA MB 2.500 2.500 3.000 2.257 2.233 2.276 0.267 10 0 "[ . 1 . 2]" 1
21 1 11 ALA MB 1 12 LEU H 2.500 . 4.000 2.489 2.396 2.590 . 0 0 "[ . 1 . 2]" 1
22 1 12 LEU H 1 12 LEU HA 2.500 . 3.000 2.840 2.793 2.879 . 0 0 "[ . 1 . 2]" 1
23 1 12 LEU H 1 12 LEU MD1 2.500 . 4.000 3.496 2.188 4.054 0.054 3 0 "[ . 1 . 2]" 1
24 1 12 LEU H 1 13 GLU H 2.500 . 3.000 2.600 2.413 2.704 . 0 0 "[ . 1 . 2]" 1
25 1 12 LEU H 1 14 ARG H 4.400 3.900 4.900 4.215 4.098 4.438 . 0 0 "[ . 1 . 2]" 1
26 1 12 LEU QB 1 13 GLU H 3.500 3.000 4.500 2.732 2.651 2.887 0.349 5 0 "[ . 1 . 2]" 1
27 1 12 LEU HG 1 13 GLU H 3.500 2.500 5.000 4.450 3.749 5.204 0.204 11 0 "[ . 1 . 2]" 1
28 1 13 GLU H 1 13 GLU HA 2.500 . 3.000 2.819 2.795 2.846 . 0 0 "[ . 1 . 2]" 1
29 1 13 GLU H 1 13 GLU QG 2.500 2.500 4.000 3.312 2.308 4.027 0.192 1 0 "[ . 1 . 2]" 1
30 1 13 GLU H 1 14 ARG H 2.500 . 3.000 2.680 2.520 2.796 . 0 0 "[ . 1 . 2]" 1
31 1 13 GLU H 1 15 LEU H 4.400 3.900 4.900 4.131 3.884 4.337 0.016 9 0 "[ . 1 . 2]" 1
32 1 14 ARG H 1 14 ARG HA 2.500 . 3.000 2.829 2.803 2.909 . 0 0 "[ . 1 . 2]" 1
33 1 14 ARG H 1 14 ARG QB 2.500 . 3.000 2.319 2.209 2.580 . 0 0 "[ . 1 . 2]" 1
34 1 15 LEU H 1 15 LEU HA 2.500 . 3.000 2.814 2.720 2.854 . 0 0 "[ . 1 . 2]" 1
35 1 15 LEU H 1 15 LEU MD1 3.500 3.000 5.000 3.783 3.414 4.058 . 0 0 "[ . 1 . 2]" 1
36 1 15 LEU H 1 16 LYS H 2.500 . 3.000 2.667 2.569 2.842 . 0 0 "[ . 1 . 2]" 1
37 1 15 LEU HA 1 16 LYS H 3.500 3.000 4.000 3.519 3.420 3.562 . 0 0 "[ . 1 . 2]" 1
38 1 15 LEU QB 1 16 LYS H 3.500 3.000 4.500 2.716 2.620 3.027 0.380 8 0 "[ . 1 . 2]" 1
39 1 16 LYS H 1 16 LYS HA 3.500 3.000 4.000 2.847 2.817 2.923 0.183 14 0 "[ . 1 . 2]" 1
40 1 16 LYS H 1 16 LYS QB 2.500 2.500 4.000 2.365 2.268 2.616 0.232 7 0 "[ . 1 . 2]" 1
41 1 16 LYS H 1 18 GLU H 3.500 3.000 4.000 4.137 4.048 4.239 0.239 9 0 "[ . 1 . 2]" 1
42 1 16 LYS QB 1 17 ASN H 3.500 3.000 4.500 2.791 2.619 3.527 0.381 12 0 "[ . 1 . 2]" 1
43 1 17 ASN H 1 17 ASN HA 2.500 . 3.000 2.822 2.810 2.836 . 0 0 "[ . 1 . 2]" 1
44 1 17 ASN HA 1 18 GLU H 3.500 3.000 4.000 3.527 3.466 3.544 . 0 0 "[ . 1 . 2]" 1
45 1 18 GLU H 1 18 GLU HA 2.500 2.500 3.000 2.832 2.802 2.858 . 0 0 "[ . 1 . 2]" 1
46 1 18 GLU H 1 18 GLU QB 2.500 2.500 4.000 2.352 2.278 2.453 0.222 10 0 "[ . 1 . 2]" 1
47 1 18 GLU QG 1 19 ARG H 3.500 3.000 4.500 3.844 2.569 4.461 0.431 17 0 "[ . 1 . 2]" 1
48 1 19 ARG H 1 19 ARG HA 2.500 2.500 3.000 2.830 2.815 2.850 . 0 0 "[ . 1 . 2]" 1
49 1 19 ARG H 1 19 ARG QB 3.000 2.500 4.000 2.326 2.266 2.412 0.234 10 0 "[ . 1 . 2]" 1
50 1 19 ARG HA 1 22 HIS H 3.500 3.000 4.000 3.423 3.201 3.574 . 0 0 "[ . 1 . 2]" 1
51 1 21 VAL H 1 21 VAL HA 2.500 . 3.000 2.825 2.790 2.899 . 0 0 "[ . 1 . 2]" 1
52 1 21 VAL H 1 21 VAL QG 3.000 2.500 4.000 2.185 1.829 2.312 0.671 5 4 "[ *+ *1 . - 2]" 1
53 1 21 VAL H 1 21 VAL MG2 2.500 . 3.000 2.385 1.932 3.766 0.766 14 2 "[ - . 1 +. 2]" 1
54 1 21 VAL H 1 22 HIS H 2.500 . 3.000 2.609 2.361 2.708 . 0 0 "[ . 1 . 2]" 1
55 1 21 VAL H 1 23 ASP H 4.200 3.700 4.700 4.116 3.886 4.370 . 0 0 "[ . 1 . 2]" 1
56 1 21 VAL QG 1 22 HIS H 3.000 2.500 4.000 2.830 2.230 3.152 0.270 3 0 "[ . 1 . 2]" 1
57 1 21 VAL MG2 1 22 HIS H 2.500 . 4.000 3.613 2.321 3.994 . 0 0 "[ . 1 . 2]" 1
58 1 22 HIS H 1 22 HIS HA 2.500 . 3.000 2.820 2.792 2.848 . 0 0 "[ . 1 . 2]" 1
59 1 22 HIS H 1 22 HIS QB 2.500 . 3.000 2.294 2.258 2.387 . 0 0 "[ . 1 . 2]" 1
60 1 22 HIS H 1 23 ASP H 2.500 . 3.000 2.664 2.529 2.815 . 0 0 "[ . 1 . 2]" 1
61 1 22 HIS HA 1 23 ASP H 3.500 3.000 4.000 3.533 3.429 3.584 . 0 0 "[ . 1 . 2]" 1
62 1 22 HIS QB 1 23 ASP H 3.500 3.000 4.500 2.711 2.588 3.008 0.412 5 0 "[ . 1 . 2]" 1
63 1 23 ASP H 1 23 ASP HA 2.500 . 3.000 2.826 2.792 2.873 . 0 0 "[ . 1 . 2]" 1
64 1 23 ASP H 1 23 ASP QB 3.000 2.500 4.000 2.393 2.260 2.693 0.240 12 0 "[ . 1 . 2]" 1
65 1 23 ASP HA 1 26 VAL H 3.500 3.000 4.000 3.585 3.331 4.010 0.010 10 0 "[ . 1 . 2]" 1
66 1 24 GLU H 1 24 GLU HA 2.500 . 3.000 2.842 2.776 2.912 . 0 0 "[ . 1 . 2]" 1
67 1 24 GLU H 1 24 GLU QB 3.000 2.500 4.000 2.315 2.260 2.385 0.240 10 0 "[ . 1 . 2]" 1
68 1 24 GLU H 1 24 GLU QG . 3.000 4.000 3.533 2.555 4.072 0.445 3 0 "[ . 1 . 2]" 1
69 1 24 GLU H 1 25 GLU H 2.500 . 3.000 2.604 2.331 2.744 . 0 0 "[ . 1 . 2]" 1
70 1 24 GLU HA 1 25 GLU H 3.500 3.000 4.000 3.509 3.440 3.560 . 0 0 "[ . 1 . 2]" 1
71 1 24 GLU QB 1 25 GLU H 3.500 3.000 4.500 2.772 2.619 2.992 0.381 8 0 "[ . 1 . 2]" 1
72 1 25 GLU H 1 25 GLU HA . 3.000 3.000 2.828 2.790 2.857 0.210 7 0 "[ . 1 . 2]" 1
73 1 25 GLU H 1 25 GLU QB 2.500 . 4.000 2.274 2.255 2.330 . 0 0 "[ . 1 . 2]" 1
74 1 25 GLU H 1 25 GLU QG . 3.000 4.000 3.674 2.559 4.044 0.441 13 0 "[ . 1 . 2]" 1
75 1 25 GLU H 1 26 VAL H 3.500 3.000 4.000 2.709 2.655 2.798 0.345 3 0 "[ . 1 . 2]" 1
76 1 25 GLU H 1 27 GLU H 3.500 3.000 4.000 4.128 3.888 4.238 0.238 20 0 "[ . 1 . 2]" 1
77 1 25 GLU HA 1 26 VAL H 3.500 3.000 4.000 3.539 3.515 3.587 . 0 0 "[ . 1 . 2]" 1
78 1 25 GLU QB 1 26 VAL H 3.500 3.000 4.500 2.686 2.581 2.763 0.419 10 0 "[ . 1 . 2]" 1
79 1 25 GLU QG 1 26 VAL H 3.500 3.000 4.500 3.924 3.649 4.590 0.090 16 0 "[ . 1 . 2]" 1
80 1 26 VAL H 1 26 VAL HA 2.500 . 3.000 2.836 2.737 2.885 . 0 0 "[ . 1 . 2]" 1
81 1 26 VAL H 1 26 VAL HB 2.500 2.500 3.000 2.477 2.289 3.528 0.528 7 2 "[ . + 1- . 2]" 1
82 1 26 VAL H 1 26 VAL MG1 2.500 . 4.000 3.244 2.147 3.751 . 0 0 "[ . 1 . 2]" 1
83 1 26 VAL H 1 26 VAL QG 3.500 3.000 4.500 2.424 1.874 2.621 1.126 11 14 "[****. ***-+ ** ***]" 1
84 1 26 VAL H 1 27 GLU H 2.500 . 3.000 2.561 2.408 2.796 . 0 0 "[ . 1 . 2]" 1
85 1 26 VAL H 1 28 LEU H 4.200 3.700 4.700 4.213 4.040 4.529 . 0 0 "[ . 1 . 2]" 1
86 1 26 VAL HA 1 27 GLU H 3.500 3.000 4.000 3.517 3.474 3.555 . 0 0 "[ . 1 . 2]" 1
87 1 26 VAL MG1 1 27 GLU H 2.500 . 4.000 2.987 1.962 3.958 0.038 12 0 "[ . 1 . 2]" 1
88 1 27 GLU H 1 27 GLU HA 2.500 . 3.000 2.827 2.802 2.874 . 0 0 "[ . 1 . 2]" 1
89 1 27 GLU H 1 27 GLU QG 3.500 3.000 4.500 3.708 2.728 4.055 0.272 1 0 "[ . 1 . 2]" 1
90 1 27 GLU H 1 28 LEU H 2.500 . 3.000 2.691 2.502 2.831 . 0 0 "[ . 1 . 2]" 1
91 1 28 LEU H 1 28 LEU HA 2.500 . 3.000 2.835 2.801 2.857 . 0 0 "[ . 1 . 2]" 1
92 1 28 LEU H 1 28 LEU MD1 2.500 . 4.000 3.033 1.954 4.078 0.078 14 0 "[ . 1 . 2]" 1
93 1 28 LEU H 1 28 LEU HG 3.500 3.000 4.000 3.586 2.764 4.372 0.372 15 0 "[ . 1 . 2]" 1
94 1 28 LEU H 1 29 GLU H 2.500 . 3.000 2.598 2.506 2.671 . 0 0 "[ . 1 . 2]" 1
95 1 28 LEU QB 1 29 GLU H 3.500 3.000 4.500 2.771 2.671 3.021 0.329 9 0 "[ . 1 . 2]" 1
96 1 29 GLU H 1 29 GLU HA 2.500 . 3.000 2.828 2.799 2.849 . 0 0 "[ . 1 . 2]" 1
97 1 29 GLU H 1 29 GLU QB 3.000 2.500 4.000 2.278 2.248 2.329 0.252 12 0 "[ . 1 . 2]" 1
98 1 29 GLU H 1 29 GLU QG . 3.000 4.000 3.641 2.544 4.056 0.456 14 0 "[ . 1 . 2]" 1
99 1 30 ARG H 1 30 ARG HA 2.500 . 3.000 2.818 2.796 2.831 . 0 0 "[ . 1 . 2]" 1
100 1 31 LEU H 1 31 LEU HA 2.500 . 3.000 2.812 2.758 2.839 . 0 0 "[ . 1 . 2]" 1
101 1 31 LEU H 1 31 LEU MD1 3.500 3.000 5.000 3.853 3.429 4.304 . 0 0 "[ . 1 . 2]" 1
102 1 31 LEU H 1 32 LYS H 2.500 . 3.000 2.703 2.638 2.986 . 0 0 "[ . 1 . 2]" 1
103 1 31 LEU H 1 33 ASN H 3.500 3.000 4.000 4.057 4.008 4.154 0.154 8 0 "[ . 1 . 2]" 1
104 1 32 LYS HA 1 33 ASN H 3.500 3.000 4.000 3.514 3.397 3.545 . 0 0 "[ . 1 . 2]" 1
105 1 32 LYS QB 1 33 ASN H . 3.000 3.000 2.769 2.644 3.320 0.356 12 0 "[ . 1 . 2]" 1
106 1 33 ASN H 1 33 ASN HA 2.500 . 3.000 2.820 2.775 2.853 . 0 0 "[ . 1 . 2]" 1
107 1 33 ASN H 1 33 ASN HB2 2.500 . 3.000 2.508 2.387 3.526 0.526 15 1 "[ . 1 + 2]" 1
108 1 33 ASN H 1 33 ASN QB 3.000 2.500 4.000 2.305 2.246 2.413 0.254 10 0 "[ . 1 . 2]" 1
109 1 33 ASN H 1 33 ASN HB3 2.500 . 4.000 2.944 2.342 3.606 . 0 0 "[ . 1 . 2]" 1
110 1 33 ASN H 1 34 GLU H 2.500 . 3.000 2.676 2.509 2.790 . 0 0 "[ . 1 . 2]" 1
111 1 33 ASN HA 1 34 GLU H 3.500 3.000 4.000 3.531 3.453 3.564 . 0 0 "[ . 1 . 2]" 1
112 1 34 GLU H 1 34 GLU HA 2.500 . 3.000 2.820 2.790 2.869 . 0 0 "[ . 1 . 2]" 1
113 1 35 ARG H 1 35 ARG QB 3.000 2.500 4.000 2.366 2.278 2.533 0.222 2 0 "[ . 1 . 2]" 1
114 1 35 ARG QB 1 36 HIS H 3.500 3.000 4.500 2.853 2.633 3.631 0.367 7 0 "[ . 1 . 2]" 1
115 1 36 HIS H 1 36 HIS HA 2.500 2.500 3.000 2.828 2.789 2.860 . 0 0 "[ . 1 . 2]" 1
116 1 36 HIS H 1 36 HIS QB 3.000 2.500 4.000 2.316 2.266 2.422 0.234 5 0 "[ . 1 . 2]" 1
117 1 36 HIS H 1 37 ASP H 2.500 . 3.000 2.647 2.463 2.773 . 0 0 "[ . 1 . 2]" 1
118 1 36 HIS QB 1 37 ASP H 3.500 3.000 4.500 2.731 2.541 3.136 0.459 8 0 "[ . 1 . 2]" 1
119 1 37 ASP H 1 37 ASP HA 2.500 . 3.000 2.859 2.806 2.921 . 0 0 "[ . 1 . 2]" 1
120 1 37 ASP H 1 37 ASP QB 2.500 2.500 4.000 2.408 2.265 2.647 0.235 13 0 "[ . 1 . 2]" 1
121 1 37 ASP HA 1 38 HIS H 3.500 3.000 4.000 3.472 3.319 3.572 . 0 0 "[ . 1 . 2]" 1
122 1 37 ASP QB 1 38 HIS H . 3.000 4.000 3.078 2.676 3.817 0.324 10 0 "[ . 1 . 2]" 1
123 1 38 HIS H 1 38 HIS HA 2.500 . 3.000 2.904 2.839 2.981 . 0 0 "[ . 1 . 2]" 1
124 1 38 HIS H 1 38 HIS HB2 2.500 . 3.000 2.678 2.331 3.559 0.559 10 1 "[ . + . 2]" 1
125 1 38 HIS H 1 38 HIS QB 3.000 2.500 4.000 2.366 2.276 2.831 0.224 15 0 "[ . 1 . 2]" 1
126 1 38 HIS H 1 38 HIS HB3 2.500 . 3.000 2.719 2.501 3.529 0.529 13 2 "[ - 1 + . 2]" 1
127 1 38 HIS H 1 39 ASP H 2.500 . 3.000 2.378 1.996 2.566 0.004 9 0 "[ . 1 . 2]" 1
128 1 38 HIS HA 1 39 ASP H 3.500 3.000 4.000 3.371 3.048 3.476 . 0 0 "[ . 1 . 2]" 1
129 1 38 HIS QB 1 39 ASP H 3.500 3.000 4.500 3.163 2.882 3.717 0.118 12 0 "[ . 1 . 2]" 1
130 1 39 ASP H 1 39 ASP HA 2.500 . 3.000 2.645 2.300 2.967 . 0 0 "[ . 1 . 2]" 1
131 1 39 ASP H 1 39 ASP QB 2.500 2.500 4.000 2.661 2.284 3.333 0.216 16 0 "[ . 1 . 2]" 1
132 1 39 ASP H 1 40 TYR H 2.500 . 3.000 2.618 2.172 2.999 . 0 0 "[ . 1 . 2]" 1
133 1 39 ASP HA 1 40 TYR H 3.500 3.000 4.000 3.210 2.819 3.516 0.181 7 0 "[ . 1 . 2]" 1
134 1 39 ASP QB 1 40 TYR H 3.500 3.000 4.500 3.422 2.708 4.047 0.292 11 0 "[ . 1 . 2]" 1
135 1 40 TYR H 1 40 TYR HA 2.500 . 3.000 2.711 2.291 2.964 . 0 0 "[ . 1 . 2]" 1
136 1 40 TYR H 1 40 TYR QB 2.500 2.500 4.000 2.714 2.284 3.420 0.216 18 0 "[ . 1 . 2]" 1
stop_
save_
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