NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635757 |
6hz2   |
34322 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6hz2
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 271
_Distance_constraint_stats_list.Viol_count 1063
_Distance_constraint_stats_list.Viol_total 12178.074
_Distance_constraint_stats_list.Viol_max 2.774
_Distance_constraint_stats_list.Viol_rms 0.3217
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1123
_Distance_constraint_stats_list.Viol_average_violations_only 0.5728
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 60.443 2.105 14 20 [******-******+******]
1 3 GLY 15.499 0.845 1 15 "[+ .********-*** **]"
1 4 GLY 10.314 0.663 10 4 "[ .* + * .- 2]"
1 5 LYS 107.807 2.774 9 20 [******-*+***********]
1 6 ILE 73.752 2.774 9 20 [********+**********-]
1 7 LEU 57.814 1.890 19 20 [******************+-]
1 8 SER 25.457 1.203 4 18 "[***+******* ***-** *]"
1 9 GLY 16.660 0.786 7 5 "[* * + 1 . - *2]"
1 10 LEU 50.119 1.890 19 20 [***********-******+*]
1 11 LYS 28.909 1.145 17 20 [*****-**********+***]
1 12 THR 35.496 2.287 17 20 [*************-**+***]
1 13 ALA 32.250 0.910 17 15 "[** ** ******* .-+ **]"
1 14 LEU 60.295 2.759 20 20 [*****************-*+]
1 15 LYS 109.164 2.759 20 20 [***************-***+]
1 16 GLY 12.031 1.860 10 4 "[ . *+-* . 2]"
1 17 ALA 20.182 0.911 11 12 "[* *-. **+***** *]"
1 18 ALA 52.120 1.868 10 20 [*********+*-********]
1 19 LYS 63.541 1.860 10 20 [*********+*****-****]
1 20 GLU 28.939 1.148 15 14 "[***-. *******+* *]"
1 21 LEU 63.963 1.398 7 20 [****-*+*************]
1 22 ALA 55.847 1.526 16 20 [**************-+****]
1 23 SER 27.295 1.198 20 16 "[** *.******* *-** *+]"
1 24 THR 75.627 1.599 12 20 [***********+*******-]
1 25 TYR 30.326 1.100 12 18 "[-******* **+**** ***]"
1 26 LEU 33.690 1.198 20 19 "[******** -*********+]"
1 27 HIS 24.450 1.599 12 14 "[ ***** -***+ * ** *]"
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 GLY HA2 1 2 ILE H . . 4.540 3.394 3.356 3.446 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 3 GLY H . . 5.500 4.103 3.874 4.289 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY HA3 1 2 ILE H . . 4.090 3.001 2.906 3.056 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 4 GLY H . . 5.500 4.710 4.524 4.820 . 0 0 "[ . 1 . 2]" 1
5 1 2 ILE H 1 2 ILE HB . . 3.890 2.762 2.450 3.637 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE H 1 2 ILE MD . . 5.500 3.790 1.997 4.400 . 0 0 "[ . 1 . 2]" 1
7 1 2 ILE H 1 2 ILE QG . . 4.410 3.827 3.326 4.000 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE H 1 2 ILE MG . . 4.090 2.085 2.046 2.113 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE H 1 3 GLY H . . 3.470 2.849 2.736 2.924 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE H 1 3 GLY QA . . 4.550 4.664 4.576 4.728 0.178 20 0 "[ . 1 . 2]" 1
11 1 2 ILE HA 1 5 LYS H . . 3.910 3.591 3.369 3.904 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HA 1 5 LYS QB . . 2.910 3.901 2.908 4.911 2.001 16 10 "[ .*- *****.+ **]" 1
13 1 2 ILE MD 1 3 GLY H . . 4.070 4.231 2.285 4.915 0.845 1 15 "[+ .*-********** **]" 1
14 1 2 ILE QG 1 3 GLY H . . 4.310 3.615 2.841 3.892 . 0 0 "[ . 1 . 2]" 1
15 1 2 ILE QG 1 5 LYS QB . . 3.320 4.594 3.118 5.425 2.105 14 15 "[ ****** ****+.* -**]" 1
16 1 2 ILE MG 1 3 GLY H . . 4.170 2.743 2.249 4.092 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLY H 1 3 GLY QA . . 2.400 2.167 2.155 2.175 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLY H 1 4 GLY H . . 3.690 2.817 2.738 2.989 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLY QA 1 4 GLY H . . 3.280 2.817 2.704 2.880 . 0 0 "[ . 1 . 2]" 1
20 1 3 GLY QA 1 5 LYS H . . 3.560 3.601 3.516 4.274 0.714 14 1 "[ . 1 +. 2]" 1
21 1 3 GLY QA 1 6 ILE H . . 4.660 3.376 3.276 3.599 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLY QA 1 7 LEU H . . 3.530 3.115 2.990 3.741 0.211 14 0 "[ . 1 . 2]" 1
23 1 4 GLY H 1 5 LYS H . . 3.840 2.611 2.532 2.697 . 0 0 "[ . 1 . 2]" 1
24 1 4 GLY QA 1 5 LYS H . . 3.630 2.924 2.711 2.956 . 0 0 "[ . 1 . 2]" 1
25 1 4 GLY QA 1 6 ILE H . . 4.660 4.407 3.646 4.616 . 0 0 "[ . 1 . 2]" 1
26 1 4 GLY QA 1 7 LEU QB . . 4.470 3.763 2.607 4.031 . 0 0 "[ . 1 . 2]" 1
27 1 4 GLY QA 1 7 LEU HG . . 4.900 5.057 4.227 5.287 0.387 16 0 "[ . 1 . 2]" 1
28 1 4 GLY QA 1 8 SER H . . 3.470 3.786 3.522 4.133 0.663 10 4 "[ .* + * .- 2]" 1
29 1 5 LYS H 1 5 LYS QB . . 2.860 2.701 2.320 3.140 0.280 10 0 "[ . 1 . 2]" 1
30 1 5 LYS H 1 5 LYS QG . . 4.120 3.224 2.129 4.113 . 0 0 "[ . 1 . 2]" 1
31 1 5 LYS HA 1 5 LYS QB . . 2.400 2.279 2.126 2.484 0.084 4 0 "[ . 1 . 2]" 1
32 1 5 LYS HA 1 5 LYS QG . . 3.180 3.044 2.363 3.561 0.381 7 0 "[ . 1 . 2]" 1
33 1 5 LYS HA 1 6 ILE H . . 3.160 3.576 3.174 3.648 0.488 5 0 "[ . 1 . 2]" 1
34 1 5 LYS HA 1 8 SER H . . 4.510 3.941 3.416 4.313 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS HA 1 8 SER QB . . 3.580 2.884 2.248 3.295 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS QB 1 8 SER QB . . 3.880 4.547 3.803 5.083 1.203 4 13 "[***+* -**1* * ** *]" 1
37 1 5 LYS QD 1 6 ILE QG . . 3.500 4.849 3.167 6.274 2.774 9 16 "[****** *+* -* *****2]" 1
38 1 5 LYS QD 1 6 ILE MG . . 3.440 3.040 2.096 4.858 1.418 8 3 "[ . +*1 . - 2]" 1
39 1 6 ILE H 1 6 ILE HB . . 3.450 3.714 3.662 3.899 0.449 11 0 "[ . 1 . 2]" 1
40 1 6 ILE H 1 6 ILE MD . . 4.510 3.842 3.759 4.126 . 0 0 "[ . 1 . 2]" 1
41 1 6 ILE H 1 6 ILE QG . . 4.060 2.203 2.045 2.391 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE H 1 6 ILE MG . . 3.950 2.393 2.195 3.284 . 0 0 "[ . 1 . 2]" 1
43 1 6 ILE H 1 7 LEU H . . 3.260 2.761 2.062 2.938 . 0 0 "[ . 1 . 2]" 1
44 1 6 ILE H 1 8 SER H . . 4.270 4.028 3.179 4.223 . 0 0 "[ . 1 . 2]" 1
45 1 6 ILE HA 1 7 LEU H . . 3.840 3.640 3.623 3.656 . 0 0 "[ . 1 . 2]" 1
46 1 6 ILE HA 1 8 SER H . . 4.850 4.293 4.191 4.581 . 0 0 "[ . 1 . 2]" 1
47 1 6 ILE HA 1 9 GLY H . . 3.240 3.682 3.462 4.026 0.786 7 2 "[ . + 1 . - 2]" 1
48 1 6 ILE HA 1 10 LEU H . . 4.850 4.100 3.920 4.157 . 0 0 "[ . 1 . 2]" 1
49 1 6 ILE HB 1 7 LEU H . . 3.520 3.934 3.754 3.989 0.469 13 0 "[ . 1 . 2]" 1
50 1 6 ILE MD 1 7 LEU H . . 5.500 4.110 3.966 4.160 . 0 0 "[ . 1 . 2]" 1
51 1 6 ILE QG 1 7 LEU H . . 3.870 2.349 2.192 2.403 . 0 0 "[ . 1 . 2]" 1
52 1 6 ILE QG 1 7 LEU QB . . 3.340 3.845 3.739 3.920 0.580 19 14 "[*** ** ** **** *+-]" 1
53 1 6 ILE QG 1 7 LEU HG . . 3.660 2.322 2.205 2.608 . 0 0 "[ . 1 . 2]" 1
54 1 6 ILE QG 1 8 SER H . . 4.960 4.471 4.423 4.671 . 0 0 "[ . 1 . 2]" 1
55 1 6 ILE QG 1 10 LEU H . . 5.370 5.211 5.121 5.452 0.082 14 0 "[ . 1 . 2]" 1
56 1 7 LEU H 1 7 LEU QB . . 3.420 2.457 2.348 2.488 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU H 1 7 LEU QD . . 4.280 3.148 3.102 3.226 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU H 1 7 LEU HG . . 3.820 2.349 2.261 2.464 . 0 0 "[ . 1 . 2]" 1
59 1 7 LEU H 1 8 SER H . . 3.850 2.502 2.443 2.819 . 0 0 "[ . 1 . 2]" 1
60 1 7 LEU HA 1 7 LEU HG . . 3.310 3.155 2.927 3.210 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU HA 1 8 SER H . . 4.230 3.492 3.455 3.601 . 0 0 "[ . 1 . 2]" 1
62 1 7 LEU QB 1 7 LEU HG . . 2.590 2.397 2.383 2.432 . 0 0 "[ . 1 . 2]" 1
63 1 7 LEU QB 1 8 SER H . . 4.170 2.925 2.675 3.057 . 0 0 "[ . 1 . 2]" 1
64 1 7 LEU QB 1 10 LEU H . . 3.280 4.841 4.720 5.170 1.890 19 20 [***-**************+*] 1
65 1 7 LEU QD 1 8 SER H . . 5.500 4.288 4.180 4.341 . 0 0 "[ . 1 . 2]" 1
66 1 7 LEU HG 1 8 SER H . . 4.270 4.471 4.364 4.680 0.410 14 0 "[ . 1 . 2]" 1
67 1 8 SER H 1 8 SER QB . . 3.660 2.477 2.262 2.565 . 0 0 "[ . 1 . 2]" 1
68 1 8 SER H 1 9 GLY H . . 3.780 2.755 2.626 2.924 . 0 0 "[ . 1 . 2]" 1
69 1 8 SER H 1 10 LEU H . . 4.940 4.313 4.203 4.726 . 0 0 "[ . 1 . 2]" 1
70 1 8 SER H 1 11 LYS H . . 5.500 4.769 4.705 4.863 . 0 0 "[ . 1 . 2]" 1
71 1 8 SER HA 1 9 GLY H . . 3.620 3.478 3.436 3.636 0.016 14 0 "[ . 1 . 2]" 1
72 1 8 SER HA 1 12 THR H . . 4.230 3.686 3.529 3.816 . 0 0 "[ . 1 . 2]" 1
73 1 8 SER HA 1 12 THR HB . . 4.280 4.240 3.936 5.302 1.022 14 1 "[ . 1 +. 2]" 1
74 1 8 SER QB 1 9 GLY H . . 4.370 3.094 2.588 3.194 . 0 0 "[ . 1 . 2]" 1
75 1 9 GLY H 1 10 LEU H . . 3.690 2.291 2.114 2.766 . 0 0 "[ . 1 . 2]" 1
76 1 9 GLY H 1 11 LYS H . . 4.890 4.051 3.897 4.356 . 0 0 "[ . 1 . 2]" 1
77 1 9 GLY QA 1 10 LEU H . . 3.680 2.631 2.448 2.701 . 0 0 "[ . 1 . 2]" 1
78 1 9 GLY QA 1 13 ALA H . . 3.300 3.690 3.337 3.945 0.645 19 3 "[- * 1 . +2]" 1
79 1 10 LEU H 1 10 LEU HB2 . . 3.450 2.291 2.193 2.386 . 0 0 "[ . 1 . 2]" 1
80 1 10 LEU H 1 10 LEU HB3 . . 3.340 2.480 2.426 2.553 . 0 0 "[ . 1 . 2]" 1
81 1 10 LEU H 1 10 LEU QD . . 4.230 3.705 3.658 3.727 . 0 0 "[ . 1 . 2]" 1
82 1 10 LEU H 1 11 LYS H . . 4.000 2.998 2.865 3.077 . 0 0 "[ . 1 . 2]" 1
83 1 10 LEU H 1 12 THR H . . 4.690 4.203 4.080 4.412 . 0 0 "[ . 1 . 2]" 1
84 1 10 LEU H 1 13 ALA H . . 5.500 4.789 4.731 4.920 . 0 0 "[ . 1 . 2]" 1
85 1 10 LEU H 1 13 ALA MB . . 4.890 4.889 4.756 5.088 0.198 17 0 "[ . 1 . 2]" 1
86 1 10 LEU HA 1 10 LEU QD . . 4.110 2.364 2.147 3.119 . 0 0 "[ . 1 . 2]" 1
87 1 10 LEU HA 1 11 LYS H . . 3.900 3.629 3.579 3.649 . 0 0 "[ . 1 . 2]" 1
88 1 10 LEU HA 1 13 ALA H . . 3.460 3.875 3.671 4.370 0.910 17 6 "[ . * ***- . + 2]" 1
89 1 10 LEU HA 1 13 ALA MB . . 3.260 3.153 2.842 3.783 0.523 17 1 "[ . 1 . + 2]" 1
90 1 10 LEU HB2 1 11 LYS H . . 4.230 4.037 3.941 4.142 . 0 0 "[ . 1 . 2]" 1
91 1 10 LEU HB3 1 10 LEU QD . . 3.090 2.265 2.184 2.293 . 0 0 "[ . 1 . 2]" 1
92 1 10 LEU HB3 1 11 LYS H . . 3.860 2.787 2.608 3.026 . 0 0 "[ . 1 . 2]" 1
93 1 10 LEU QD 1 11 LYS H . . 5.030 3.324 3.155 3.552 . 0 0 "[ . 1 . 2]" 1
94 1 10 LEU QD 1 11 LYS HA . . 3.990 3.040 2.837 3.527 . 0 0 "[ . 1 . 2]" 1
95 1 10 LEU QD 1 11 LYS QB . . 5.210 3.860 3.760 4.066 . 0 0 "[ . 1 . 2]" 1
96 1 10 LEU QD 1 13 ALA H . . 4.810 4.777 4.455 5.276 0.466 12 0 "[ . 1 . 2]" 1
97 1 10 LEU QD 1 14 LEU H . . 3.860 4.036 3.441 5.215 1.355 7 5 "[ . + -*** . 2]" 1
98 1 11 LYS H 1 11 LYS QB . . 3.510 2.355 2.288 2.512 . 0 0 "[ . 1 . 2]" 1
99 1 11 LYS H 1 11 LYS QD . . 3.770 4.217 3.832 4.611 0.841 17 7 "[ .-* **** . + 2]" 1
100 1 11 LYS H 1 11 LYS QG . . 4.650 2.893 2.513 3.163 . 0 0 "[ . 1 . 2]" 1
101 1 11 LYS H 1 12 THR H . . 3.930 2.327 2.085 2.755 . 0 0 "[ . 1 . 2]" 1
102 1 11 LYS H 1 13 ALA H . . 4.600 4.109 3.900 4.376 . 0 0 "[ . 1 . 2]" 1
103 1 11 LYS HA 1 11 LYS QD . . 3.780 2.186 2.115 2.492 . 0 0 "[ . 1 . 2]" 1
104 1 11 LYS HA 1 11 LYS QG . . 3.630 2.781 2.632 2.943 . 0 0 "[ . 1 . 2]" 1
105 1 11 LYS HA 1 12 THR H . . 4.480 3.555 3.520 3.606 . 0 0 "[ . 1 . 2]" 1
106 1 11 LYS HA 1 14 LEU H . . 3.950 3.077 2.858 3.363 . 0 0 "[ . 1 . 2]" 1
107 1 11 LYS HA 1 14 LEU QB . . 3.040 2.373 2.132 3.321 0.281 17 0 "[ . 1 . 2]" 1
108 1 11 LYS HA 1 15 LYS H . . 4.700 3.674 3.386 4.387 . 0 0 "[ . 1 . 2]" 1
109 1 11 LYS QB 1 11 LYS QD . . 3.160 2.269 2.226 2.324 . 0 0 "[ . 1 . 2]" 1
110 1 11 LYS QB 1 12 THR H . . 3.830 2.954 2.668 3.239 . 0 0 "[ . 1 . 2]" 1
111 1 11 LYS QB 1 14 LEU H . . 3.900 4.806 4.465 5.045 1.145 17 20 [******-*********+***] 1
112 1 11 LYS QD 1 11 LYS QG . . 2.450 2.138 2.045 2.159 . 0 0 "[ . 1 . 2]" 1
113 1 11 LYS QD 1 12 THR H . . 5.410 5.092 4.974 5.359 . 0 0 "[ . 1 . 2]" 1
114 1 11 LYS QD 1 15 LYS H . . 4.540 4.495 4.084 5.221 0.681 17 1 "[ . 1 . + 2]" 1
115 1 12 THR H 1 12 THR HB . . 3.520 2.619 2.584 2.659 . 0 0 "[ . 1 . 2]" 1
116 1 12 THR H 1 12 THR MG . . 4.200 3.773 3.726 3.819 . 0 0 "[ . 1 . 2]" 1
117 1 12 THR H 1 13 ALA H . . 3.800 2.900 2.806 2.997 . 0 0 "[ . 1 . 2]" 1
118 1 12 THR H 1 13 ALA MB . . 4.860 4.476 4.371 4.573 . 0 0 "[ . 1 . 2]" 1
119 1 12 THR H 1 14 LEU H . . 5.350 4.275 4.114 4.343 . 0 0 "[ . 1 . 2]" 1
120 1 12 THR HA 1 13 ALA H . . 3.870 3.650 3.613 3.669 . 0 0 "[ . 1 . 2]" 1
121 1 12 THR HA 1 16 GLY H . . 4.520 2.969 2.652 3.203 . 0 0 "[ . 1 . 2]" 1
122 1 12 THR HB 1 13 ALA MB . . 4.830 3.988 3.865 4.139 . 0 0 "[ . 1 . 2]" 1
123 1 12 THR HB 1 15 LYS H . . 4.190 5.892 5.607 6.477 2.287 17 20 [******-*********+***] 1
124 1 12 THR MG 1 13 ALA H . . 4.230 3.614 3.526 3.685 . 0 0 "[ . 1 . 2]" 1
125 1 12 THR MG 1 13 ALA HA . . 4.140 3.765 3.617 3.843 . 0 0 "[ . 1 . 2]" 1
126 1 13 ALA H 1 13 ALA HA . . 3.080 2.805 2.752 2.843 . 0 0 "[ . 1 . 2]" 1
127 1 13 ALA H 1 13 ALA MB . . 3.110 2.183 2.165 2.215 . 0 0 "[ . 1 . 2]" 1
128 1 13 ALA H 1 14 LEU H . . 3.450 2.820 2.715 2.927 . 0 0 "[ . 1 . 2]" 1
129 1 13 ALA HA 1 13 ALA MB . . 2.570 2.180 2.171 2.183 . 0 0 "[ . 1 . 2]" 1
130 1 13 ALA MB 1 14 LEU H . . 3.260 2.495 2.384 3.067 . 0 0 "[ . 1 . 2]" 1
131 1 13 ALA MB 1 14 LEU QB . . 3.470 3.580 3.290 3.751 0.281 11 0 "[ . 1 . 2]" 1
132 1 13 ALA MB 1 15 LYS H . . 4.250 4.715 4.460 4.863 0.613 12 11 "[** *. ****+* .- *]" 1
133 1 14 LEU H 1 14 LEU QB . . 3.630 2.183 2.130 2.407 . 0 0 "[ . 1 . 2]" 1
134 1 14 LEU H 1 14 LEU HG . . 4.850 4.495 4.443 4.591 . 0 0 "[ . 1 . 2]" 1
135 1 14 LEU H 1 15 LYS H . . 3.710 2.875 2.155 3.376 . 0 0 "[ . 1 . 2]" 1
136 1 14 LEU HA 1 15 LYS H . . 4.130 3.536 2.467 3.656 . 0 0 "[ . 1 . 2]" 1
137 1 14 LEU QB 1 15 LYS H . . 3.890 2.802 2.492 4.016 0.126 17 0 "[ . 1 . 2]" 1
138 1 14 LEU QD 1 15 LYS H . . 5.030 4.069 3.879 4.488 . 0 0 "[ . 1 . 2]" 1
139 1 14 LEU QD 1 15 LYS QD . . 3.500 4.546 3.349 5.561 2.061 20 13 "[ *** **-** * ***+]" 1
140 1 14 LEU HG 1 15 LYS H . . 5.110 4.041 3.671 4.712 . 0 0 "[ . 1 . 2]" 1
141 1 14 LEU HG 1 15 LYS QB . . 4.760 3.360 2.417 4.818 0.058 7 0 "[ . 1 . 2]" 1
142 1 14 LEU HG 1 15 LYS QE . . 5.040 5.490 4.383 7.799 2.759 20 7 "[ .** 1 * . *-*+]" 1
143 1 15 LYS H 1 15 LYS QB . . 3.470 2.599 2.244 3.202 . 0 0 "[ . 1 . 2]" 1
144 1 15 LYS H 1 15 LYS QD . . 4.210 4.859 4.368 5.237 1.027 12 15 "[****** **-+**** * 2]" 1
145 1 15 LYS H 1 15 LYS QG . . 4.380 4.255 3.941 4.430 0.050 17 0 "[ . 1 . 2]" 1
146 1 15 LYS H 1 16 GLY H . . 3.550 2.259 2.035 2.577 . 0 0 "[ . 1 . 2]" 1
147 1 15 LYS H 1 16 GLY QA . . 5.270 4.089 3.887 4.339 . 0 0 "[ . 1 . 2]" 1
148 1 15 LYS H 1 17 ALA H . . 4.260 4.229 3.565 4.819 0.559 20 1 "[ . 1 . +]" 1
149 1 15 LYS H 1 18 ALA H . . 5.280 4.279 2.772 5.008 . 0 0 "[ . 1 . 2]" 1
150 1 15 LYS H 1 18 ALA MB . . 4.190 4.136 2.619 4.920 0.730 10 4 "[ . *+*- . 2]" 1
151 1 15 LYS HA 1 15 LYS QD . . 3.760 2.971 2.061 3.644 . 0 0 "[ . 1 . 2]" 1
152 1 15 LYS HA 1 16 GLY H . . 3.750 3.376 3.079 3.641 . 0 0 "[ . 1 . 2]" 1
153 1 15 LYS HA 1 18 ALA MB . . 3.040 3.339 2.131 4.908 1.868 10 5 "[ . *+** . -]" 1
154 1 15 LYS QB 1 16 GLY H . . 3.560 3.232 2.256 3.789 0.229 14 0 "[ . 1 . 2]" 1
155 1 16 GLY H 1 16 GLY QA . . 2.760 2.238 2.156 2.308 . 0 0 "[ . 1 . 2]" 1
156 1 16 GLY H 1 19 LYS H . . 5.110 4.396 3.715 4.978 . 0 0 "[ . 1 . 2]" 1
157 1 16 GLY QA 1 17 ALA H . . 3.210 2.452 2.305 2.860 . 0 0 "[ . 1 . 2]" 1
158 1 16 GLY QA 1 18 ALA H . . 4.800 4.330 4.024 5.229 0.429 10 0 "[ . 1 . 2]" 1
159 1 16 GLY QA 1 19 LYS H . . 4.580 3.924 3.374 5.600 1.020 10 2 "[ . +- . 2]" 1
160 1 16 GLY QA 1 19 LYS QB . . 3.470 3.532 2.740 5.330 1.860 10 4 "[ . -+** . 2]" 1
161 1 17 ALA H 1 17 ALA MB . . 3.050 2.225 2.185 2.423 . 0 0 "[ . 1 . 2]" 1
162 1 17 ALA H 1 18 ALA H . . 3.710 2.836 2.688 3.089 . 0 0 "[ . 1 . 2]" 1
163 1 17 ALA H 1 19 LYS H . . 4.830 4.251 3.902 5.069 0.239 12 0 "[ . 1 . 2]" 1
164 1 17 ALA HA 1 18 ALA H . . 4.410 3.609 3.539 3.672 . 0 0 "[ . 1 . 2]" 1
165 1 17 ALA HA 1 19 LYS H . . 5.160 4.282 3.557 5.239 0.079 10 0 "[ . 1 . 2]" 1
166 1 17 ALA HA 1 20 GLU H . . 4.050 3.663 3.223 4.318 0.268 12 0 "[ . 1 . 2]" 1
167 1 17 ALA HA 1 20 GLU HB2 . . 3.580 3.144 2.323 3.852 0.272 9 0 "[ . 1 . 2]" 1
168 1 17 ALA HA 1 20 GLU HB3 . . 4.590 4.447 2.109 5.501 0.911 11 3 "[ . *1+- . 2]" 1
169 1 17 ALA HA 1 21 LEU H . . 5.210 3.790 3.567 3.971 . 0 0 "[ . 1 . 2]" 1
170 1 17 ALA MB 1 20 GLU H . . 4.310 4.866 4.548 5.192 0.882 12 12 "[* *-. ***+**** *]" 1
171 1 18 ALA H 1 18 ALA MB . . 3.040 2.221 2.154 2.271 . 0 0 "[ . 1 . 2]" 1
172 1 18 ALA H 1 19 LYS H . . 3.910 2.976 2.765 3.202 . 0 0 "[ . 1 . 2]" 1
173 1 18 ALA H 1 20 GLU H . . 4.780 4.546 4.003 5.080 0.300 15 0 "[ . 1 . 2]" 1
174 1 18 ALA H 1 21 LEU H . . 4.920 4.827 4.746 4.945 0.025 15 0 "[ . 1 . 2]" 1
175 1 18 ALA HA 1 19 LYS H . . 4.290 3.460 3.173 3.680 . 0 0 "[ . 1 . 2]" 1
176 1 18 ALA HA 1 21 LEU H . . 4.140 3.535 3.113 4.001 . 0 0 "[ . 1 . 2]" 1
177 1 18 ALA HA 1 21 LEU QB . . 3.680 2.790 2.270 3.823 0.143 13 0 "[ . 1 . 2]" 1
178 1 18 ALA HA 1 21 LEU QD . . 4.210 3.771 3.217 5.057 0.847 13 1 "[ . 1 + . 2]" 1
179 1 18 ALA MB 1 19 LYS H . . 3.550 3.056 2.481 3.669 0.119 15 0 "[ . 1 . 2]" 1
180 1 18 ALA MB 1 20 GLU H . . 4.380 4.944 4.432 5.528 1.148 15 9 "[*-**. * 1 **+* 2]" 1
181 1 18 ALA MB 1 21 LEU H . . 3.640 4.858 4.674 5.022 1.382 18 20 [*-***************+**] 1
182 1 19 LYS H 1 19 LYS QB . . 3.280 2.329 2.161 2.637 . 0 0 "[ . 1 . 2]" 1
183 1 19 LYS H 1 19 LYS HG2 . . 4.550 4.386 4.122 4.781 0.231 20 0 "[ . 1 . 2]" 1
184 1 19 LYS H 1 19 LYS HG3 . . 4.770 4.581 3.113 4.889 0.119 8 0 "[ . 1 . 2]" 1
185 1 19 LYS H 1 20 GLU H . . 3.790 2.519 2.109 2.950 . 0 0 "[ . 1 . 2]" 1
186 1 19 LYS H 1 21 LEU H . . 5.170 4.086 3.586 4.589 . 0 0 "[ . 1 . 2]" 1
187 1 19 LYS H 1 22 ALA H . . 5.500 4.574 4.184 4.913 . 0 0 "[ . 1 . 2]" 1
188 1 19 LYS HA 1 19 LYS HG2 . . 4.510 2.668 2.386 3.856 . 0 0 "[ . 1 . 2]" 1
189 1 19 LYS HA 1 19 LYS HG3 . . 4.170 3.329 2.473 3.762 . 0 0 "[ . 1 . 2]" 1
190 1 19 LYS HA 1 20 GLU H . . 4.000 3.633 3.524 3.699 . 0 0 "[ . 1 . 2]" 1
191 1 19 LYS HA 1 22 ALA H . . 4.000 3.564 3.106 3.805 . 0 0 "[ . 1 . 2]" 1
192 1 19 LYS HA 1 23 SER H . . 4.420 4.582 3.673 5.064 0.644 20 4 "[ . *1 * .- +]" 1
193 1 19 LYS QB 1 19 LYS QD . . 3.050 2.609 2.075 3.029 . 0 0 "[ . 1 . 2]" 1
194 1 19 LYS QB 1 20 GLU H . . 3.750 2.568 2.036 3.215 . 0 0 "[ . 1 . 2]" 1
195 1 19 LYS QB 1 21 LEU H . . 3.910 4.975 4.605 5.308 1.398 7 20 [******+*****-*******] 1
196 1 19 LYS QB 1 22 ALA H . . 3.790 5.043 4.711 5.201 1.411 6 20 [*****+******-*******] 1
197 1 20 GLU H 1 20 GLU HB2 . . 3.570 2.438 2.051 2.865 . 0 0 "[ . 1 . 2]" 1
198 1 20 GLU H 1 20 GLU HB3 . . 3.680 3.422 2.257 3.644 . 0 0 "[ . 1 . 2]" 1
199 1 20 GLU H 1 20 GLU QG . . 4.000 2.978 2.174 3.948 . 0 0 "[ . 1 . 2]" 1
200 1 20 GLU H 1 21 LEU H . . 3.750 2.910 2.626 3.162 . 0 0 "[ . 1 . 2]" 1
201 1 20 GLU H 1 22 ALA H . . 4.700 4.167 4.048 4.324 . 0 0 "[ . 1 . 2]" 1
202 1 20 GLU HA 1 21 LEU H . . 4.310 3.596 3.552 3.624 . 0 0 "[ . 1 . 2]" 1
203 1 20 GLU HA 1 23 SER H . . 4.500 3.652 3.227 4.350 . 0 0 "[ . 1 . 2]" 1
204 1 20 GLU HB2 1 21 LEU H . . 4.120 2.982 2.570 3.790 . 0 0 "[ . 1 . 2]" 1
205 1 20 GLU HB3 1 21 LEU H . . 3.790 3.539 2.312 3.987 0.197 5 0 "[ . 1 . 2]" 1
206 1 20 GLU QG 1 21 LEU H . . 5.340 4.348 3.410 4.888 . 0 0 "[ . 1 . 2]" 1
207 1 21 LEU H 1 21 LEU HA . . 3.020 2.825 2.781 2.946 . 0 0 "[ . 1 . 2]" 1
208 1 21 LEU H 1 21 LEU QB . . 3.010 2.152 2.031 2.218 . 0 0 "[ . 1 . 2]" 1
209 1 21 LEU H 1 21 LEU QD . . 3.920 3.728 3.679 3.820 . 0 0 "[ . 1 . 2]" 1
210 1 21 LEU H 1 22 ALA H . . 3.910 2.743 2.474 2.857 . 0 0 "[ . 1 . 2]" 1
211 1 21 LEU H 1 23 SER H . . 5.030 4.223 4.047 4.450 . 0 0 "[ . 1 . 2]" 1
212 1 21 LEU QB 1 22 ALA H . . 3.630 2.868 2.555 3.540 . 0 0 "[ . 1 . 2]" 1
213 1 21 LEU QD 1 22 ALA H . . 4.200 3.832 3.275 4.411 0.211 13 0 "[ . 1 . 2]" 1
214 1 21 LEU QD 1 24 THR H . . 5.030 5.718 4.957 6.162 1.132 20 14 "[** *-****** **.* +]" 1
215 1 21 LEU QD 1 25 TYR QD . . 5.320 4.460 2.712 5.658 0.338 9 0 "[ . 1 . 2]" 1
216 1 21 LEU QD 1 25 TYR QE . . 4.840 3.931 2.631 5.940 1.100 12 1 "[ . 1 + . 2]" 1
217 1 22 ALA H 1 22 ALA MB . . 3.070 2.293 2.200 2.621 . 0 0 "[ . 1 . 2]" 1
218 1 22 ALA H 1 23 SER H . . 3.890 2.588 2.154 3.198 . 0 0 "[ . 1 . 2]" 1
219 1 22 ALA H 1 24 THR H . . 5.500 5.139 4.205 6.007 0.507 20 1 "[ . 1 . +]" 1
220 1 22 ALA HA 1 23 SER H . . 3.040 3.253 2.921 3.542 0.502 15 1 "[ . 1 + 2]" 1
221 1 22 ALA HA 1 24 THR H . . 3.100 4.116 3.433 4.626 1.526 16 18 "[****.******-***+* **]" 1
222 1 22 ALA HA 1 25 TYR H . . 4.140 3.636 2.999 4.017 . 0 0 "[ . 1 . 2]" 1
223 1 22 ALA HA 1 25 TYR QB . . 4.060 3.424 2.554 4.678 0.618 12 1 "[ . 1 + . 2]" 1
224 1 22 ALA HA 1 26 LEU H . . 4.620 4.244 3.672 5.043 0.423 14 0 "[ . 1 . 2]" 1
225 1 22 ALA MB 1 23 SER H . . 3.630 3.458 2.921 3.750 0.120 20 0 "[ . 1 . 2]" 1
226 1 22 ALA MB 1 24 THR H . . 4.840 4.906 4.495 5.209 0.369 16 0 "[ . 1 . 2]" 1
227 1 22 ALA MB 1 25 TYR H . . 5.500 4.108 3.745 4.641 . 0 0 "[ . 1 . 2]" 1
228 1 22 ALA MB 1 25 TYR QD . . 5.500 3.580 2.770 4.185 . 0 0 "[ . 1 . 2]" 1
229 1 22 ALA MB 1 25 TYR QE . . 5.500 5.170 4.393 5.688 0.188 12 0 "[ . 1 . 2]" 1
230 1 23 SER H 1 23 SER HB2 . . 3.810 2.490 2.242 3.662 . 0 0 "[ . 1 . 2]" 1
231 1 23 SER H 1 23 SER HB3 . . 3.930 3.089 2.566 3.688 . 0 0 "[ . 1 . 2]" 1
232 1 23 SER H 1 24 THR H . . 3.920 2.927 2.635 3.113 . 0 0 "[ . 1 . 2]" 1
233 1 23 SER H 1 24 THR MG . . 5.500 5.985 3.889 6.273 0.773 16 16 "[** *.******- **+* **]" 1
234 1 23 SER H 1 25 TYR H . . 5.500 4.274 4.005 4.483 . 0 0 "[ . 1 . 2]" 1
235 1 23 SER HA 1 24 THR H . . 4.330 3.567 3.458 3.628 . 0 0 "[ . 1 . 2]" 1
236 1 23 SER HA 1 25 TYR H . . 3.930 4.060 3.600 4.838 0.908 20 4 "[- . * 1 .* +]" 1
237 1 23 SER HA 1 26 LEU QB . . 4.210 3.831 2.989 5.408 1.198 20 1 "[ . 1 . +]" 1
238 1 23 SER HB2 1 24 THR H . . 4.620 3.624 2.457 4.178 . 0 0 "[ . 1 . 2]" 1
239 1 23 SER HB3 1 24 THR H . . 5.140 3.233 2.535 4.383 . 0 0 "[ . 1 . 2]" 1
240 1 24 THR H 1 24 THR MG . . 3.970 3.618 1.873 3.837 . 0 0 "[ . 1 . 2]" 1
241 1 24 THR H 1 25 TYR H . . 3.650 2.725 2.542 2.896 . 0 0 "[ . 1 . 2]" 1
242 1 24 THR H 1 25 TYR QD . . 5.500 4.197 3.444 4.747 . 0 0 "[ . 1 . 2]" 1
243 1 24 THR H 1 25 TYR QE . . 5.500 4.710 3.945 5.450 . 0 0 "[ . 1 . 2]" 1
244 1 24 THR HA 1 24 THR MG . . 2.970 2.326 2.202 3.240 0.270 18 0 "[ . 1 . 2]" 1
245 1 24 THR HA 1 25 TYR H . . 3.390 3.505 3.263 3.585 0.195 13 0 "[ . 1 . 2]" 1
246 1 24 THR HA 1 27 HIS H . . 3.700 4.375 3.762 5.299 1.599 12 12 "[ **** -**+ * ** *]" 1
247 1 24 THR MG 1 25 TYR H . . 4.550 3.906 2.730 4.384 . 0 0 "[ . 1 . 2]" 1
248 1 24 THR MG 1 25 TYR QD . . 5.500 3.804 2.980 4.592 . 0 0 "[ . 1 . 2]" 1
249 1 24 THR MG 1 25 TYR QE . . 5.500 3.586 2.890 4.690 . 0 0 "[ . 1 . 2]" 1
250 1 24 THR MG 1 27 HIS H . . 4.880 5.380 4.571 6.152 1.272 12 11 "[ ** ** -***+ * * 2]" 1
251 1 25 TYR H 1 25 TYR QB . . 3.630 2.546 2.465 2.636 . 0 0 "[ . 1 . 2]" 1
252 1 25 TYR H 1 25 TYR QD . . 4.780 2.957 2.511 3.487 . 0 0 "[ . 1 . 2]" 1
253 1 25 TYR H 1 25 TYR QE . . 4.780 4.438 4.052 4.974 0.194 19 0 "[ . 1 . 2]" 1
254 1 25 TYR H 1 26 LEU H . . 5.500 2.310 2.044 2.959 . 0 0 "[ . 1 . 2]" 1
255 1 25 TYR HA 1 26 LEU H . . 3.450 3.552 3.328 3.625 0.175 5 0 "[ . 1 . 2]" 1
256 1 25 TYR QB 1 26 LEU H . . 3.800 2.783 2.578 3.361 . 0 0 "[ . 1 . 2]" 1
257 1 25 TYR QB 1 26 LEU QD . . 4.920 2.246 2.085 2.808 . 0 0 "[ . 1 . 2]" 1
258 1 25 TYR QD 1 26 LEU H . . 5.250 4.200 3.826 4.538 . 0 0 "[ . 1 . 2]" 1
259 1 25 TYR QD 1 26 LEU QD . . 5.500 3.679 3.409 4.191 . 0 0 "[ . 1 . 2]" 1
260 1 25 TYR QE 1 26 LEU H . . 5.500 6.124 5.779 6.332 0.832 19 18 "[**-***** ******* *+*]" 1
261 1 25 TYR QE 1 26 LEU QD . . 5.150 5.436 5.200 5.930 0.780 14 2 "[ . 1 +. -]" 1
262 1 26 LEU H 1 26 LEU QB . . 3.580 2.309 2.189 2.452 . 0 0 "[ . 1 . 2]" 1
263 1 26 LEU H 1 26 LEU QD . . 4.410 2.708 2.570 2.906 . 0 0 "[ . 1 . 2]" 1
264 1 26 LEU H 1 26 LEU HG . . 3.740 4.293 4.102 4.492 0.752 20 15 "[ * *.*** -* *******+]" 1
265 1 26 LEU H 1 27 HIS H . . 3.700 2.445 2.192 3.550 . 0 0 "[ . 1 . 2]" 1
266 1 26 LEU HA 1 26 LEU QD . . 3.820 2.212 2.056 2.832 . 0 0 "[ . 1 . 2]" 1
267 1 26 LEU HA 1 26 LEU HG . . 3.980 3.480 2.525 3.819 . 0 0 "[ . 1 . 2]" 1
268 1 26 LEU HA 1 27 HIS H . . 3.940 3.205 2.335 3.459 . 0 0 "[ . 1 . 2]" 1
269 1 26 LEU QB 1 27 HIS H . . 4.160 3.554 3.231 3.918 . 0 0 "[ . 1 . 2]" 1
270 1 26 LEU QD 1 27 HIS H . . 5.500 4.149 3.802 4.307 . 0 0 "[ . 1 . 2]" 1
271 1 27 HIS H 1 27 HIS HD2 . . 5.500 4.579 3.233 5.776 0.276 19 0 "[ . 1 . 2]" 1
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