NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409261 |
1zbj   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1zbj
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 153
_Distance_constraint_stats_list.Viol_count 1027
_Distance_constraint_stats_list.Viol_total 9234.771
_Distance_constraint_stats_list.Viol_max 2.659
_Distance_constraint_stats_list.Viol_rms 0.3149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1509
_Distance_constraint_stats_list.Viol_average_violations_only 0.4496
_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 THR 8.990 1.256 10 7 "[ *. * +* * *- 2]"
1 3 LEU 17.181 1.400 9 11 "[ ***-* +1* * * **2]"
1 4 PHE 21.589 1.729 14 16 "[** **-*** **+**** *]"
1 5 VAL 10.421 1.346 9 6 "[ . * +1 * *. - *]"
1 6 ALA 26.172 2.031 12 16 "[****** -1*+*******2]"
1 7 LEU 2.904 0.668 4 1 "[ +. 1 . 2]"
1 8 TYR 45.044 2.659 16 20 [*******-*******+****]
1 9 ASP 26.543 1.522 6 20 [*-***+**************]
1 10 TYR 17.510 0.813 7 20 [******+**********-**]
1 11 GLU 3.950 0.611 8 1 "[ . + 1 . 2]"
1 12 ALA 11.191 1.111 6 8 "[ - .+ * * **** 2]"
1 13 ARG 19.625 1.661 16 13 "[** .***** * *+*-*2]"
1 14 THR 3.033 0.418 8 0 "[ . 1 . 2]"
1 15 GLU 5.430 0.726 18 5 "[ . - 1 * .* + *]"
1 16 ASP 7.211 1.376 8 3 "[* . + 1- . 2]"
1 17 ASP 17.954 1.316 9 14 "[* * .***+1*** .****-]"
1 18 LEU 22.485 1.661 16 14 "[ *-*.***** * *+***2]"
1 19 SER 4.359 0.614 15 1 "[ . 1 + 2]"
1 20 PHE 11.688 1.111 6 7 "[ .+ * - **** 2]"
1 21 HIS 15.235 2.367 19 10 "[ **.* -*1** *.* +2]"
1 22 LYS 50.084 2.659 16 20 [*-*************+****]
1 23 GLY 15.364 0.771 20 20 [*******-***********+]
1 24 GLU 18.643 2.367 19 12 "[ **** *-1****.* +2]"
1 25 LYS 42.962 2.031 12 20 [***********+********]
1 26 PHE 6.563 0.599 16 1 "[ . 1 .+ 2]"
1 27 GLN 27.750 1.738 16 13 "[**- .** *** *.+***2]"
1 28 ILE 31.577 1.729 14 18 "[** ***-******+**** *]"
1 29 LEU 3.850 0.818 1 1 "[+ . 1 . 2]"
1 30 ASN 23.923 1.076 2 20 [*+*****************-]
1 31 SER 15.391 0.893 11 20 [**********+********-]
1 32 SER 23.077 1.398 4 18 "[***+.* ******-******]"
1 33 GLU 3.198 1.153 4 1 "[ +. 1 . 2]"
1 34 GLY 5.252 0.686 18 2 "[ .- 1 . + 2]"
1 35 ASP 11.574 1.122 16 8 "[ **.- * 1** *+ 2]"
1 36 TRP 8.685 1.153 4 4 "[ +- 1 . * *2]"
1 37 TRP 48.905 1.470 11 20 [**********+**-******]
1 38 GLU 21.660 0.898 10 20 [*********+*********-]
1 39 ALA 18.825 0.898 10 20 [-********+**********]
1 40 ARG 8.905 1.076 2 5 "[ + . * * -.* 2]"
1 41 SER 22.759 1.400 15 15 "[****.* **1 **+***-*]"
1 42 LEU 23.960 1.738 16 16 "[**- .***** ***.+****]"
1 43 THR 29.609 1.710 16 17 "[*** .***-*****.+****]"
1 44 THR 12.641 1.059 2 6 "[ + .* * 1 - . * *]"
1 45 GLY 6.541 0.719 20 2 "[ . 1 - . +]"
1 46 GLU 11.527 0.691 14 4 "[ . -* +. * 2]"
1 47 THR 11.908 1.400 15 11 "[* **. *1 **+***-2]"
1 48 GLY 6.071 0.865 18 2 "[ . 1 - + 2]"
1 49 TYR 14.788 1.316 9 11 "[* * .* *+1** .** *-]"
1 50 ILE 16.333 1.199 4 7 "[ +* * 1 *. *-*2]"
1 52 SER 13.126 1.407 8 8 "[ *- *+ *** * 2]"
1 53 ASN 18.574 1.470 11 11 "[ * .*** *+ * * ** *]"
1 54 TYR 8.562 1.084 1 5 "[+ *. -*1 . * 2]"
1 55 VAL 22.202 1.971 6 14 "[** .+***1-** * ****]"
1 56 ALA 3.702 0.695 17 1 "[ . 1 . + 2]"
1 58 VAL 16.468 1.400 9 14 "[ ***-** +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 2 THR H 1 3 LEU H 2.700 2.200 3.200 2.997 2.327 3.788 0.588 15 2 "[ . 1 + - 2]" 1
2 1 2 THR H 1 4 PHE H 6.100 5.200 7.000 6.610 5.899 7.424 0.424 15 0 "[ . 1 . 2]" 1
3 1 2 THR H 1 28 ILE H 6.100 5.200 7.000 7.094 6.065 8.256 1.256 10 6 "[ -. * +* * * 2]" 1
4 1 3 LEU H 1 4 PHE H 4.700 4.200 5.200 4.372 3.702 4.610 0.498 2 0 "[ . 1 . 2]" 1
5 1 3 LEU H 1 28 ILE H 6.100 5.200 7.000 7.084 6.402 8.244 1.244 13 3 "[ . 1- + * 2]" 1
6 1 3 LEU H 1 58 VAL H 4.700 4.200 5.200 5.535 4.622 6.600 1.400 9 10 "[ ***-* +1 * * **2]" 1
7 1 4 PHE H 1 5 VAL H 4.700 4.200 5.200 4.440 4.241 4.626 . 0 0 "[ . 1 . 2]" 1
8 1 4 PHE H 1 26 PHE H 2.700 2.200 3.200 3.245 2.643 3.799 0.599 16 1 "[ . 1 .+ 2]" 1
9 1 4 PHE H 1 27 GLN H 6.100 5.200 7.000 5.817 5.016 6.841 0.184 5 0 "[ . 1 . 2]" 1
10 1 4 PHE H 1 28 ILE H 4.700 4.200 5.200 6.023 5.380 6.929 1.729 14 16 "[** **-*** **+**** *]" 1
11 1 5 VAL H 1 6 ALA H 4.700 4.200 5.200 4.443 4.056 4.640 0.144 14 0 "[ . 1 . 2]" 1
12 1 5 VAL H 1 7 LEU H 6.100 5.200 7.000 6.552 5.328 7.058 0.058 3 0 "[ . 1 . 2]" 1
13 1 5 VAL H 1 26 PHE H 6.100 5.200 7.000 5.911 5.301 6.723 . 0 0 "[ . 1 . 2]" 1
14 1 5 VAL H 1 56 ALA H 2.700 2.200 3.200 3.278 2.722 3.895 0.695 17 1 "[ . 1 . + 2]" 1
15 1 5 VAL H 1 58 VAL H 4.700 4.200 5.200 5.355 4.157 6.546 1.346 9 5 "[ . - +1 * *. *]" 1
16 1 6 ALA H 1 23 GLY H 3.700 3.200 4.200 3.863 3.167 4.789 0.589 9 1 "[ . +1 . 2]" 1
17 1 6 ALA H 1 24 GLU H 3.700 3.200 4.200 4.013 3.285 4.974 0.774 5 3 "[ + -1 * . 2]" 1
18 1 6 ALA H 1 25 LYS H 4.700 4.200 5.200 6.330 5.416 7.231 2.031 12 16 "[****** *1*+-******2]" 1
19 1 6 ALA H 1 26 PHE H 6.100 5.200 7.000 6.033 5.163 6.955 0.037 7 0 "[ . 1 . 2]" 1
20 1 6 ALA H 1 56 ALA H 6.100 5.200 7.000 6.209 5.363 6.742 . 0 0 "[ . 1 . 2]" 1
21 1 7 LEU H 1 8 TYR H 2.700 2.200 3.200 2.476 2.157 2.802 0.043 5 0 "[ . 1 . 2]" 1
22 1 7 LEU H 1 23 GLY H 6.100 5.200 7.000 5.911 4.934 6.758 0.266 3 0 "[ . 1 . 2]" 1
23 1 7 LEU H 1 54 TYR H 6.100 5.200 7.000 6.723 5.920 7.668 0.668 4 1 "[ +. 1 . 2]" 1
24 1 7 LEU H 1 55 VAL H 6.100 5.200 7.000 6.556 6.033 7.085 0.085 19 0 "[ . 1 . 2]" 1
25 1 7 LEU H 1 56 ALA H 6.100 5.200 7.000 6.013 4.925 7.218 0.275 16 0 "[ . 1 . 2]" 1
26 1 8 TYR H 1 9 ASP H 4.700 4.200 5.200 4.323 3.886 4.614 0.314 19 0 "[ . 1 . 2]" 1
27 1 8 TYR H 1 22 LYS H 4.700 4.200 5.200 6.299 4.983 7.859 2.659 16 17 "[-**** ** ******+** *]" 1
28 1 8 TYR H 1 23 GLY H 6.100 5.200 7.000 6.571 5.583 7.771 0.771 20 2 "[ . 1 .- +]" 1
29 1 8 TYR H 1 54 TYR H 6.100 5.200 7.000 7.215 6.717 8.084 1.084 1 4 "[+ . -*1 . * 2]" 1
30 1 8 TYR H 1 55 VAL H 6.100 5.200 7.000 7.709 6.778 8.971 1.971 6 12 "[-* .+***1** * ***2]" 1
31 1 9 ASP H 1 10 TYR H 6.100 5.200 7.000 4.547 4.387 4.642 0.813 7 20 [******+**********-**] 1
32 1 9 ASP H 1 22 LYS H 3.700 3.200 4.200 4.800 3.913 5.722 1.522 6 12 "[*- *+***** .* **]" 1
33 1 10 TYR H 1 11 GLU H 3.700 3.200 4.200 4.281 3.397 4.511 0.311 7 0 "[ . 1 . 2]" 1
34 1 10 TYR H 1 12 ALA H 6.100 5.200 7.000 6.218 5.172 6.982 0.028 12 0 "[ . 1 . 2]" 1
35 1 10 TYR H 1 20 PHE H 2.700 2.200 3.200 3.128 2.541 3.676 0.476 19 0 "[ . 1 . 2]" 1
36 1 10 TYR H 1 21 HIS H 6.100 5.200 7.000 5.757 5.222 7.036 0.036 19 0 "[ . 1 . 2]" 1
37 1 10 TYR H 1 22 LYS H 6.100 5.200 7.000 6.335 5.758 7.051 0.051 19 0 "[ . 1 . 2]" 1
38 1 11 GLU H 1 12 ALA H 4.700 4.200 5.200 4.374 3.589 4.654 0.611 8 1 "[ . + 1 . 2]" 1
39 1 12 ALA H 1 18 LEU H 6.100 5.200 7.000 6.589 5.463 7.548 0.548 3 1 "[ + . 1 . 2]" 1
40 1 12 ALA H 1 19 SER H 4.700 4.200 5.200 4.728 4.119 5.814 0.614 15 1 "[ . 1 + 2]" 1
41 1 12 ALA H 1 20 PHE H 4.700 4.200 5.200 5.539 4.705 6.311 1.111 6 7 "[ .+ * - **** 2]" 1
42 1 13 ARG H 1 14 THR H 2.700 2.200 3.200 2.599 1.794 3.127 0.406 18 0 "[ . 1 . 2]" 1
43 1 13 ARG H 1 15 GLU H 6.100 5.200 7.000 6.594 6.233 6.952 . 0 0 "[ . 1 . 2]" 1
44 1 13 ARG H 1 16 ASP H 6.100 5.200 7.000 7.096 6.211 8.376 1.376 8 2 "[- . + 1 . 2]" 1
45 1 13 ARG H 1 17 ASP H 6.100 5.200 7.000 6.598 6.092 7.315 0.315 8 0 "[ . 1 . 2]" 1
46 1 13 ARG H 1 18 LEU H 6.100 5.200 7.000 7.597 6.464 8.661 1.661 16 12 "[ * .***** * *+*-*2]" 1
47 1 14 THR H 1 15 GLU H 4.700 4.200 5.200 4.472 4.296 4.632 . 0 0 "[ . 1 . 2]" 1
48 1 14 THR H 1 16 ASP H 4.700 4.200 5.200 4.839 4.169 5.618 0.418 8 0 "[ . 1 . 2]" 1
49 1 14 THR H 1 17 ASP H 4.700 4.200 5.200 4.617 4.093 5.262 0.107 11 0 "[ . 1 . 2]" 1
50 1 14 THR H 1 18 LEU H 6.100 5.200 7.000 6.167 5.311 7.388 0.388 19 0 "[ . 1 . 2]" 1
51 1 15 GLU H 1 16 ASP H 2.700 2.200 3.200 2.400 2.162 3.008 0.038 15 0 "[ . 1 . 2]" 1
52 1 15 GLU H 1 17 ASP H 3.700 3.200 4.200 4.359 3.594 4.926 0.726 18 5 "[ . - 1 * .* + *]" 1
53 1 16 ASP H 1 17 ASP H 2.700 2.200 3.200 2.536 2.000 2.837 0.200 12 0 "[ . 1 . 2]" 1
54 1 16 ASP H 1 49 TYR H 6.100 5.200 7.000 6.717 5.899 7.513 0.513 11 1 "[ . 1+ . 2]" 1
55 1 17 ASP H 1 49 TYR H 3.700 3.200 4.200 4.749 4.001 5.516 1.316 9 11 "[* * .* *+1** .** *-]" 1
56 1 18 LEU H 1 19 SER H 3.700 3.200 4.200 4.356 4.006 4.530 0.330 16 0 "[ . 1 . 2]" 1
57 1 18 LEU H 1 48 GLY H 6.100 5.200 7.000 6.224 5.601 7.282 0.282 6 0 "[ . 1 . 2]" 1
58 1 18 LEU H 1 49 TYR H 3.700 3.200 4.200 4.052 3.254 4.572 0.372 6 0 "[ . 1 . 2]" 1
59 1 18 LEU H 1 50 ILE H 6.100 5.200 7.000 6.754 5.760 8.199 1.199 4 1 "[ +. 1 . 2]" 1
60 1 19 SER H 1 20 PHE H 4.700 4.200 5.200 4.517 4.267 4.649 . 0 0 "[ . 1 . 2]" 1
61 1 20 PHE H 1 21 HIS H 4.700 4.200 5.200 4.414 4.257 4.573 . 0 0 "[ . 1 . 2]" 1
62 1 20 PHE H 1 22 LYS H 6.100 5.200 7.000 6.992 6.453 7.337 0.337 20 0 "[ . 1 . 2]" 1
63 1 21 HIS H 1 22 LYS H 4.700 4.200 5.200 4.425 4.245 4.539 . 0 0 "[ . 1 . 2]" 1
64 1 21 HIS H 1 23 GLY H 6.100 5.200 7.000 6.593 5.905 7.397 0.397 9 0 "[ . 1 . 2]" 1
65 1 21 HIS H 1 24 GLU H 4.700 4.200 5.200 5.902 4.794 7.567 2.367 19 10 "[ **.* -*1** *.* +2]" 1
66 1 22 LYS H 1 23 GLY H 6.100 5.200 7.000 4.614 4.522 4.646 0.678 9 20 [*******-+***********] 1
67 1 22 LYS H 1 24 GLU H 6.100 5.200 7.000 5.621 4.911 6.882 0.289 1 0 "[ . 1 . 2]" 1
68 1 23 GLY H 1 24 GLU H 2.700 2.200 3.200 2.503 2.140 2.898 0.060 10 0 "[ . 1 . 2]" 1
69 1 24 GLU H 1 25 LYS H 4.700 4.200 5.200 4.430 4.215 4.629 . 0 0 "[ . 1 . 2]" 1
70 1 25 LYS H 1 26 PHE H 4.700 4.200 5.200 4.455 4.157 4.585 0.043 12 0 "[ . 1 . 2]" 1
71 1 25 LYS H 1 42 LEU H 3.700 3.200 4.200 4.599 3.734 5.691 1.491 20 9 "[** .- * * * . **+]" 1
72 1 25 LYS H 1 43 THR H 4.700 4.200 5.200 5.491 4.517 6.245 1.045 18 8 "[* * . *- 1 ** . + *]" 1
73 1 25 LYS H 1 44 THR H 6.100 5.200 7.000 6.858 6.075 7.521 0.521 12 1 "[ . 1 + . 2]" 1
74 1 26 PHE H 1 27 GLN H 4.700 4.200 5.200 4.260 3.821 4.560 0.379 6 0 "[ . 1 . 2]" 1
75 1 26 PHE H 1 28 ILE H 6.100 5.200 7.000 6.742 6.170 7.470 0.470 5 0 "[ . 1 . 2]" 1
76 1 26 PHE H 1 42 LEU H 6.100 5.200 7.000 6.237 5.183 7.068 0.068 1 0 "[ . 1 . 2]" 1
77 1 27 GLN H 1 28 ILE H 4.700 4.200 5.200 4.515 4.282 4.636 . 0 0 "[ . 1 . 2]" 1
78 1 27 GLN H 1 29 LEU H 6.100 5.200 7.000 6.703 5.962 7.309 0.309 18 0 "[ . 1 . 2]" 1
79 1 27 GLN H 1 40 ARG H 2.700 2.200 3.200 3.032 2.309 4.123 0.923 10 1 "[ . + . 2]" 1
80 1 27 GLN H 1 42 LEU H 4.700 4.200 5.200 5.628 4.911 6.938 1.738 16 8 "[ *- .** *1 *.+* 2]" 1
81 1 27 GLN H 1 43 THR H 6.100 5.200 7.000 7.718 7.160 8.710 1.710 16 12 "[*** .** -1* *.+***2]" 1
82 1 28 ILE H 1 29 LEU H 4.700 4.200 5.200 4.562 4.159 4.661 0.041 13 0 "[ . 1 . 2]" 1
83 1 28 ILE H 1 30 ASN H 6.100 5.200 7.000 6.946 6.450 7.402 0.402 3 0 "[ . 1 . 2]" 1
84 1 28 ILE H 1 40 ARG H 6.100 5.200 7.000 6.028 5.144 7.122 0.122 10 0 "[ . 1 . 2]" 1
85 1 29 LEU H 1 30 ASN H 2.700 2.200 3.200 2.548 1.934 3.094 0.266 1 0 "[ . 1 . 2]" 1
86 1 29 LEU H 1 31 SER H 6.100 5.200 7.000 5.755 5.001 6.201 0.199 11 0 "[ . 1 . 2]" 1
87 1 29 LEU H 1 38 GLU H 4.700 4.200 5.200 4.602 3.954 5.499 0.299 3 0 "[ . 1 . 2]" 1
88 1 29 LEU H 1 39 ALA H 6.100 5.200 7.000 6.822 6.151 7.818 0.818 1 1 "[+ . 1 . 2]" 1
89 1 29 LEU H 1 40 ARG H 6.100 5.200 7.000 6.139 5.351 6.948 . 0 0 "[ . 1 . 2]" 1
90 1 30 ASN H 1 31 SER H 6.100 5.200 7.000 4.563 4.307 4.651 0.893 11 20 [**********+********-] 1
91 1 30 ASN H 1 32 SER H 6.100 5.200 7.000 6.419 5.733 7.070 0.070 13 0 "[ . 1 . 2]" 1
92 1 30 ASN H 1 38 GLU H 2.700 2.200 3.200 3.424 2.911 3.961 0.761 8 5 "[ ** . + 1 .* -]" 1
93 1 30 ASN H 1 39 ALA H 6.100 5.200 7.000 6.277 5.173 7.047 0.047 16 0 "[ . 1 . 2]" 1
94 1 30 ASN H 1 40 ARG H 6.100 5.200 7.000 6.888 6.054 8.076 1.076 2 4 "[ + . * 1 -.* 2]" 1
95 1 31 SER H 1 32 SER H 2.700 2.200 3.200 3.142 2.496 3.833 0.633 9 1 "[ . +1 . 2]" 1
96 1 31 SER H 1 38 GLU H 6.100 5.200 7.000 6.284 5.558 7.314 0.314 2 0 "[ . 1 . 2]" 1
97 1 32 SER H 1 33 GLU H 2.700 2.200 3.200 2.892 2.505 3.470 0.270 12 0 "[ . 1 . 2]" 1
98 1 32 SER H 1 34 GLY H 4.700 4.200 5.200 4.898 4.108 5.886 0.686 18 1 "[ . 1 . + 2]" 1
99 1 32 SER H 1 37 TRP H 6.100 5.200 7.000 7.900 7.352 8.398 1.398 4 18 "[***+.* ******-******]" 1
100 1 32 SER H 1 38 GLU H 6.100 5.200 7.000 6.631 5.782 7.404 0.404 17 0 "[ . 1 . 2]" 1
101 1 33 GLU H 1 34 GLY H 2.700 2.200 3.200 2.797 2.319 3.561 0.361 18 0 "[ . 1 . 2]" 1
102 1 33 GLU H 1 36 TRP H 6.100 5.200 7.000 6.329 5.109 8.153 1.153 4 1 "[ +. 1 . 2]" 1
103 1 34 GLY H 1 35 ASP H 3.700 3.200 4.200 3.433 2.633 4.395 0.567 6 1 "[ .+ 1 . 2]" 1
104 1 34 GLY H 1 36 TRP H 4.700 4.200 5.200 4.861 3.964 5.639 0.439 18 0 "[ . 1 . 2]" 1
105 1 35 ASP H 1 36 TRP H 2.700 2.200 3.200 2.587 1.954 3.255 0.246 20 0 "[ . 1 . 2]" 1
106 1 35 ASP H 1 37 TRP H 4.700 4.200 5.200 5.402 4.503 6.322 1.122 16 7 "[ **. * 1*- *+ 2]" 1
107 1 35 ASP H 1 52 SER H 6.100 5.200 7.000 6.523 5.272 7.746 0.746 11 2 "[ -. 1+ . 2]" 1
108 1 36 TRP H 1 37 TRP H 4.700 4.200 5.200 4.333 3.919 4.597 0.281 20 0 "[ . 1 . 2]" 1
109 1 36 TRP H 1 50 ILE H 6.100 5.200 7.000 6.904 6.025 7.937 0.937 17 2 "[ . 1 . + -2]" 1
110 1 36 TRP H 1 52 SER H 6.100 5.200 7.000 6.642 5.860 7.519 0.519 5 1 "[ + 1 . 2]" 1
111 1 37 TRP H 1 38 GLU H 4.700 4.200 5.200 4.453 4.213 4.587 . 0 0 "[ . 1 . 2]" 1
112 1 37 TRP H 1 50 ILE H 2.700 2.200 3.200 3.566 2.827 4.244 1.044 14 5 "[ * * 1 +. *- 2]" 1
113 1 37 TRP H 1 52 SER H 3.700 3.200 4.200 4.493 3.691 5.607 1.407 8 6 "[ . *+ **- * 2]" 1
114 1 37 TRP H 1 53 ASN H 6.100 5.200 7.000 7.296 6.194 8.470 1.470 11 7 "[ .*-* *+ * * 2]" 1
115 1 38 GLU H 1 39 ALA H 6.100 5.200 7.000 4.563 4.302 4.637 0.898 10 20 [-********+**********] 1
116 1 38 GLU H 1 40 ARG H 6.100 5.200 7.000 6.680 6.059 7.400 0.400 3 0 "[ . 1 . 2]" 1
117 1 38 GLU H 1 50 ILE H 6.100 5.200 7.000 5.990 5.226 6.654 . 0 0 "[ . 1 . 2]" 1
118 1 39 ALA H 1 48 GLY H 2.700 2.200 3.200 3.120 2.534 4.065 0.865 18 2 "[ . 1 - + 2]" 1
119 1 39 ALA H 1 49 TYR H 6.100 5.200 7.000 6.355 5.651 7.269 0.269 15 0 "[ . 1 . 2]" 1
120 1 39 ALA H 1 50 ILE H 6.100 5.200 7.000 5.579 4.873 6.357 0.327 8 0 "[ . 1 . 2]" 1
121 1 40 ARG H 1 41 SER H 4.700 4.200 5.200 4.327 3.835 4.607 0.365 9 0 "[ . 1 . 2]" 1
122 1 40 ARG H 1 42 LEU H 6.100 5.200 7.000 6.766 6.155 7.387 0.387 16 0 "[ . 1 . 2]" 1
123 1 40 ARG H 1 48 GLY H 6.100 5.200 7.000 6.215 5.609 6.945 . 0 0 "[ . 1 . 2]" 1
124 1 41 SER H 1 42 LEU H 4.700 4.200 5.200 4.511 4.340 4.626 . 0 0 "[ . 1 . 2]" 1
125 1 41 SER H 1 43 THR H 4.700 4.200 5.200 4.869 4.401 5.327 0.127 6 0 "[ . 1 . 2]" 1
126 1 41 SER H 1 44 THR H 4.700 4.200 5.200 5.390 4.669 6.259 1.059 2 5 "[ + .* - 1 . * *]" 1
127 1 41 SER H 1 45 GLY H 3.700 3.200 4.200 3.913 3.106 4.547 0.347 20 0 "[ . 1 . 2]" 1
128 1 41 SER H 1 46 GLU H 3.700 3.200 4.200 3.525 2.729 4.163 0.471 20 0 "[ . 1 . 2]" 1
129 1 41 SER H 1 47 THR H 4.700 4.200 5.200 5.779 5.132 6.600 1.400 15 11 "[* **. *1 **+***-2]" 1
130 1 41 SER H 1 48 GLY H 6.100 5.200 7.000 6.740 5.407 7.760 0.760 15 1 "[ . 1 + 2]" 1
131 1 42 LEU H 1 43 THR H 2.700 2.200 3.200 2.464 2.015 2.982 0.185 9 0 "[ . 1 . 2]" 1
132 1 42 LEU H 1 44 THR H 4.700 4.200 5.200 4.798 4.078 5.370 0.170 1 0 "[ . 1 . 2]" 1
133 1 42 LEU H 1 45 GLY H 4.700 4.200 5.200 5.273 4.549 5.919 0.719 20 2 "[ . 1 - . +]" 1
134 1 42 LEU H 1 46 GLU H 6.100 5.200 7.000 6.514 5.791 7.308 0.308 14 0 "[ . 1 . 2]" 1
135 1 43 THR H 1 44 THR H 2.700 2.200 3.200 2.554 2.050 3.174 0.150 13 0 "[ . 1 . 2]" 1
136 1 43 THR H 1 45 GLY H 3.700 3.200 4.200 3.670 2.915 4.561 0.361 9 0 "[ . 1 . 2]" 1
137 1 43 THR H 1 46 GLU H 4.700 4.200 5.200 5.453 4.932 5.891 0.691 14 4 "[ . -* +. * 2]" 1
138 1 44 THR H 1 45 GLY H 2.700 2.200 3.200 2.479 2.188 2.806 0.012 12 0 "[ . 1 . 2]" 1
139 1 44 THR H 1 46 GLU H 3.700 3.200 4.200 4.321 3.833 4.655 0.455 13 0 "[ . 1 . 2]" 1
140 1 45 GLY H 1 46 GLU H 2.700 2.200 3.200 2.265 2.079 2.522 0.121 17 0 "[ . 1 . 2]" 1
141 1 46 GLU H 1 47 THR H 4.700 4.200 5.200 4.412 3.985 4.593 0.215 7 0 "[ . 1 . 2]" 1
142 1 47 THR H 1 48 GLY H 4.700 4.200 5.200 4.494 4.320 4.634 . 0 0 "[ . 1 . 2]" 1
143 1 48 GLY H 1 49 TYR H 4.700 4.200 5.200 4.339 4.058 4.460 0.142 1 0 "[ . 1 . 2]" 1
144 1 48 GLY H 1 50 ILE H 6.100 5.200 7.000 5.663 4.965 6.463 0.235 14 0 "[ . 1 . 2]" 1
145 1 49 TYR H 1 50 ILE H 4.700 4.200 5.200 4.291 3.835 4.624 0.365 13 0 "[ . 1 . 2]" 1
146 1 50 ILE H 1 52 SER H 6.100 5.200 7.000 5.963 4.895 7.032 0.305 1 0 "[ . 1 . 2]" 1
147 1 52 SER H 1 53 ASN H 2.700 2.200 3.200 3.107 2.645 3.815 0.615 11 1 "[ . 1+ . 2]" 1
148 1 52 SER H 1 54 TYR H 4.700 4.200 5.200 4.846 4.474 5.245 0.045 18 0 "[ . 1 . 2]" 1
149 1 52 SER H 1 55 VAL H 6.100 5.200 7.000 6.475 5.843 7.198 0.198 18 0 "[ . 1 . 2]" 1
150 1 53 ASN H 1 54 TYR H 2.700 2.200 3.200 2.275 1.782 2.998 0.418 10 0 "[ . 1 . 2]" 1
151 1 53 ASN H 1 55 VAL H 3.700 3.200 4.200 4.503 3.862 5.083 0.883 2 7 "[ + .* 1- * . ** *]" 1
152 1 54 TYR H 1 55 VAL H 2.700 2.200 3.200 2.731 2.206 3.306 0.106 6 0 "[ . 1 . 2]" 1
153 1 55 VAL H 1 56 ALA H 4.700 4.200 5.200 4.477 4.271 4.600 . 0 0 "[ . 1 . 2]" 1
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