NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524734 |
2lbg   |
17558 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lbg
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 179
_Distance_constraint_stats_list.Viol_count 982
_Distance_constraint_stats_list.Viol_total 16565.771
_Distance_constraint_stats_list.Viol_max 1.772
_Distance_constraint_stats_list.Viol_rms 0.4464
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2314
_Distance_constraint_stats_list.Viol_average_violations_only 0.8435
_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 HIS 45.481 1.454 19 20 [*-****************+*]
1 3 MET 66.017 1.454 19 20 [*************-****+*]
1 4 ALA 60.092 0.889 20 20 [****-**************+]
1 5 GLY 66.290 0.889 20 20 [****-**************+]
1 6 ALA 54.306 0.863 2 20 [*+****************-*]
1 7 ALA 94.948 1.738 14 20 [*-***********+******]
1 8 ALA 129.917 1.755 3 20 [**+***************-*]
1 9 ALA 64.963 1.755 3 20 [**+***************-*]
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 21.273 0.803 14 20 [**********-**+******]
1 12 VAL 100.008 1.768 3 20 [**+*******-*********]
1 13 VAL 153.309 1.768 3 20 [**+*******-*********]
1 14 GLY 69.285 1.737 15 20 [**********-***+*****]
1 15 GLY 17.598 0.881 19 20 [******-***********+*]
1 16 LEU 61.232 0.881 19 20 [*****************-+*]
1 17 GLY 31.885 0.833 17 20 [**************-*+***]
1 18 GLY 16.637 0.833 17 20 [**-*************+***]
1 19 TYR 78.641 1.772 14 20 [**-**********+******]
1 20 MET 129.257 1.772 9 20 [********+**-********]
1 21 LEU 82.847 1.772 9 20 [********+********-**]
1 22 GLY 48.658 0.901 20 20 [**-****************+]
1 23 SER 60.550 1.480 18 20 [*****************+**]
1 24 ALA 50.459 0.888 20 20 [*****************-*+]
1 25 MET 42.729 0.888 20 20 [****************-**+]
1 26 SER 55.141 1.480 18 20 [****************-+**]
1 27 ARG 13.884 0.701 20 20 [****************-**+]
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 HIS H 1 3 MET H . . 1.800 2.622 2.620 2.623 0.823 17 20 [*-**************+***] 1
2 1 2 HIS HA 1 3 MET H . . 1.800 3.253 3.252 3.254 1.454 19 20 [*****-************+*] 1
3 1 2 HIS HA 1 5 GLY H . . 5.500 3.157 3.135 3.214 . 0 0 "[ . 1 . 2]" 1
4 1 2 HIS HA 1 6 ALA H . . 5.500 4.213 3.968 4.371 . 0 0 "[ . 1 . 2]" 1
5 1 3 MET H 1 4 ALA H . . 1.800 2.589 2.587 2.599 0.799 19 20 [*************-****+*] 1
6 1 3 MET HA 1 6 ALA H . . 5.500 3.669 3.606 3.739 . 0 0 "[ . 1 . 2]" 1
7 1 3 MET ME 1 4 ALA H . . 1.800 2.038 2.021 2.148 0.348 19 0 "[ . 1 . 2]" 1
8 1 4 ALA H 1 4 ALA MB . . 1.800 2.154 2.110 2.202 0.402 19 0 "[ . 1 . 2]" 1
9 1 4 ALA H 1 5 GLY H . . 1.800 2.546 2.544 2.566 0.766 2 20 [*+**-***************] 1
10 1 4 ALA HA 1 8 ALA H . . 5.500 3.865 3.849 3.918 . 0 0 "[ . 1 . 2]" 1
11 1 4 ALA MB 1 5 GLY H . . 1.800 2.678 2.622 2.689 0.889 20 20 [***************-***+] 1
12 1 4 ALA MB 1 5 GLY QA . . 5.500 3.555 3.472 3.566 . 0 0 "[ . 1 . 2]" 1
13 1 4 ALA MB 1 8 ALA MB . . 5.500 3.873 3.860 4.007 . 0 0 "[ . 1 . 2]" 1
14 1 5 GLY H 1 6 ALA H . . 1.800 2.633 2.618 2.645 0.845 19 20 [*-****************+*] 1
15 1 5 GLY QA 1 6 ALA H . . 1.800 2.657 2.654 2.663 0.863 2 20 [*+*************-****] 1
16 1 5 GLY QA 1 6 ALA MB . . 5.500 4.068 4.065 4.074 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLY QA 1 8 ALA H . . 5.500 3.524 3.503 3.533 . 0 0 "[ . 1 . 2]" 1
18 1 6 ALA H 1 6 ALA MB . . 1.800 2.034 2.032 2.035 0.235 16 0 "[ . 1 . 2]" 1
19 1 6 ALA H 1 7 ALA H . . 1.800 2.591 2.588 2.601 0.801 2 20 [*+****************-*] 1
20 1 6 ALA HA 1 8 ALA MB . . 5.500 5.125 5.121 5.129 . 0 0 "[ . 1 . 2]" 1
21 1 6 ALA HA 1 9 ALA H . . 5.500 3.715 3.711 3.723 . 0 0 "[ . 1 . 2]" 1
22 1 6 ALA HA 1 10 GLY H . . 5.500 3.813 3.805 3.829 . 0 0 "[ . 1 . 2]" 1
23 1 7 ALA H 1 7 ALA MB . . 1.800 2.244 2.243 2.246 0.446 2 0 "[ . 1 . 2]" 1
24 1 7 ALA H 1 8 ALA H . . 1.800 2.570 2.568 2.572 0.772 19 20 [*-****************+*] 1
25 1 7 ALA HA 1 8 ALA H . . 1.800 3.537 3.536 3.538 1.738 14 20 [*************+*-****] 1
26 1 7 ALA HA 1 10 GLY H . . 5.500 3.575 3.572 3.579 . 0 0 "[ . 1 . 2]" 1
27 1 7 ALA HA 1 11 ALA H . . 5.500 3.752 3.749 3.758 . 0 0 "[ . 1 . 2]" 1
28 1 7 ALA HA 1 11 ALA MB . . 5.500 4.042 3.997 4.108 . 0 0 "[ . 1 . 2]" 1
29 1 7 ALA MB 1 8 ALA H . . 1.800 2.541 2.539 2.542 0.742 5 20 [*-**+***************] 1
30 1 7 ALA MB 1 11 ALA HA . . 5.500 5.764 5.763 5.768 0.268 19 0 "[ . 1 . 2]" 1
31 1 7 ALA MB 1 11 ALA MB . . 5.500 3.742 3.715 3.786 . 0 0 "[ . 1 . 2]" 1
32 1 8 ALA H 1 9 ALA H . . 1.800 2.682 2.680 2.685 0.885 2 20 [*+*************-****] 1
33 1 8 ALA H 1 11 ALA MB . . 5.500 4.633 4.596 4.644 . 0 0 "[ . 1 . 2]" 1
34 1 8 ALA H 1 12 VAL QG . . 5.500 5.066 5.063 5.067 . 0 0 "[ . 1 . 2]" 1
35 1 8 ALA HA 1 9 ALA H . . 1.800 3.554 3.554 3.555 1.755 3 20 [**+*******-*********] 1
36 1 8 ALA HA 1 11 ALA MB . . 5.500 2.878 2.794 2.941 . 0 0 "[ . 1 . 2]" 1
37 1 8 ALA HA 1 12 VAL QG . . 5.500 3.517 3.515 3.518 . 0 0 "[ . 1 . 2]" 1
38 1 8 ALA MB 1 9 ALA H . . 1.800 2.412 2.409 2.413 0.613 3 20 [**+***************-*] 1
39 1 8 ALA MB 1 9 ALA MB . . 5.500 3.564 3.516 3.612 . 0 0 "[ . 1 . 2]" 1
40 1 8 ALA MB 1 10 GLY H . . 5.500 4.412 4.409 4.413 . 0 0 "[ . 1 . 2]" 1
41 1 9 ALA H 1 12 VAL QG . . 5.500 3.774 3.772 3.775 . 0 0 "[ . 1 . 2]" 1
42 1 9 ALA HA 1 12 VAL H . . 5.500 3.722 3.719 3.731 . 0 0 "[ . 1 . 2]" 1
43 1 9 ALA HA 1 12 VAL HB . . 5.500 4.655 4.653 4.658 . 0 0 "[ . 1 . 2]" 1
44 1 9 ALA HA 1 12 VAL QG . . 5.500 1.961 1.960 1.964 . 0 0 "[ . 1 . 2]" 1
45 1 9 ALA HA 1 13 VAL H . . 5.500 3.856 3.846 3.859 . 0 0 "[ . 1 . 2]" 1
46 1 9 ALA MB 1 10 GLY H . . 5.500 2.673 2.629 2.771 . 0 0 "[ . 1 . 2]" 1
47 1 9 ALA MB 1 10 GLY QA . . 5.340 3.543 3.486 3.578 . 0 0 "[ . 1 . 2]" 1
48 1 9 ALA MB 1 12 VAL H . . 5.500 4.836 4.834 4.844 . 0 0 "[ . 1 . 2]" 1
49 1 9 ALA MB 1 12 VAL QG . . 5.500 3.184 3.175 3.196 . 0 0 "[ . 1 . 2]" 1
50 1 9 ALA MB 1 13 VAL H . . 5.500 4.554 4.540 4.577 . 0 0 "[ . 1 . 2]" 1
51 1 9 ALA MB 1 13 VAL HB . . 5.500 4.790 4.733 4.838 . 0 0 "[ . 1 . 2]" 1
52 1 9 ALA MB 1 13 VAL MG1 . . 5.500 5.165 5.131 5.208 . 0 0 "[ . 1 . 2]" 1
53 1 9 ALA MB 1 13 VAL MG2 . . 5.500 3.189 3.118 3.287 . 0 0 "[ . 1 . 2]" 1
54 1 10 GLY H 1 11 ALA MB . . 5.500 4.250 4.224 4.257 . 0 0 "[ . 1 . 2]" 1
55 1 10 GLY H 1 12 VAL QG . . 5.500 3.756 3.754 3.760 . 0 0 "[ . 1 . 2]" 1
56 1 10 GLY QA 1 11 ALA MB . . 5.340 4.139 4.130 4.150 . 0 0 "[ . 1 . 2]" 1
57 1 10 GLY QA 1 12 VAL QG . . 5.340 3.804 3.802 3.805 . 0 0 "[ . 1 . 2]" 1
58 1 10 GLY QA 1 13 VAL H . . 5.340 3.767 3.765 3.770 . 0 0 "[ . 1 . 2]" 1
59 1 10 GLY QA 1 13 VAL HB . . 5.340 3.053 3.041 3.057 . 0 0 "[ . 1 . 2]" 1
60 1 10 GLY QA 1 13 VAL QG . . 4.760 3.374 3.356 3.440 . 0 0 "[ . 1 . 2]" 1
61 1 11 ALA H 1 12 VAL H . . 1.800 2.599 2.598 2.603 0.803 14 20 [**********-**+******] 1
62 1 11 ALA H 1 12 VAL QG . . 5.500 3.337 3.335 3.343 . 0 0 "[ . 1 . 2]" 1
63 1 11 ALA HA 1 12 VAL QG . . 5.500 4.377 4.374 4.378 . 0 0 "[ . 1 . 2]" 1
64 1 11 ALA HA 1 14 GLY H . . 5.500 3.743 3.741 3.746 . 0 0 "[ . 1 . 2]" 1
65 1 11 ALA HA 1 15 GLY H . . 5.500 4.187 4.184 4.194 . 0 0 "[ . 1 . 2]" 1
66 1 11 ALA MB 1 12 VAL H . . 5.500 2.507 2.489 2.557 . 0 0 "[ . 1 . 2]" 1
67 1 11 ALA MB 1 12 VAL QG . . 5.500 3.016 2.987 3.070 . 0 0 "[ . 1 . 2]" 1
68 1 11 ALA MB 1 13 VAL H . . 5.500 4.741 4.736 4.752 . 0 0 "[ . 1 . 2]" 1
69 1 11 ALA MB 1 14 GLY H . . 5.500 4.744 4.743 4.745 . 0 0 "[ . 1 . 2]" 1
70 1 11 ALA MB 1 15 GLY H . . 5.500 4.785 4.775 4.792 . 0 0 "[ . 1 . 2]" 1
71 1 11 ALA MB 1 15 GLY HA3 . . 5.500 5.472 5.452 5.485 . 0 0 "[ . 1 . 2]" 1
72 1 12 VAL H 1 12 VAL QG . . 1.800 1.709 1.708 1.714 . 0 0 "[ . 1 . 2]" 1
73 1 12 VAL H 1 13 VAL H . . 1.800 2.764 2.763 2.765 0.965 6 20 [-****+**************] 1
74 1 12 VAL HA 1 13 VAL H . . 1.800 3.567 3.566 3.568 1.768 3 20 [**+***********-*****] 1
75 1 12 VAL HA 1 15 GLY H . . 5.500 3.612 3.608 3.614 . 0 0 "[ . 1 . 2]" 1
76 1 12 VAL HB 1 13 VAL H . . 1.800 3.260 3.252 3.262 1.462 5 20 [****+*******-*******] 1
77 1 12 VAL HB 1 16 LEU QD . . 5.500 2.990 2.981 2.993 . 0 0 "[ . 1 . 2]" 1
78 1 12 VAL QG 1 13 VAL H . . 1.800 1.810 1.809 1.811 0.011 8 0 "[ . 1 . 2]" 1
79 1 12 VAL QG 1 14 GLY H . . 5.500 3.850 3.843 3.853 . 0 0 "[ . 1 . 2]" 1
80 1 12 VAL QG 1 15 GLY H . . 5.500 4.491 4.488 4.492 . 0 0 "[ . 1 . 2]" 1
81 1 12 VAL QG 1 16 LEU H . . 5.500 4.975 4.974 4.976 . 0 0 "[ . 1 . 2]" 1
82 1 13 VAL H 1 14 GLY H . . 1.800 2.691 2.690 2.694 0.894 19 20 [*******-**********+*] 1
83 1 13 VAL HA 1 14 GLY H . . 1.800 3.537 3.536 3.537 1.737 15 20 [******-*******+*****] 1
84 1 13 VAL HA 1 16 LEU H . . 5.500 3.672 3.671 3.673 . 0 0 "[ . 1 . 2]" 1
85 1 13 VAL HA 1 16 LEU HB2 . . 5.500 4.984 4.983 4.985 . 0 0 "[ . 1 . 2]" 1
86 1 13 VAL HA 1 16 LEU HB3 . . 5.500 4.642 4.641 4.644 . 0 0 "[ . 1 . 2]" 1
87 1 13 VAL HA 1 16 LEU QD . . 5.500 1.840 1.839 1.840 . 0 0 "[ . 1 . 2]" 1
88 1 13 VAL HA 1 16 LEU HG . . 5.500 2.354 2.353 2.355 . 0 0 "[ . 1 . 2]" 1
89 1 13 VAL HA 1 17 GLY H . . 5.500 3.631 3.630 3.632 . 0 0 "[ . 1 . 2]" 1
90 1 13 VAL HB 1 14 GLY H . . 1.800 2.636 2.635 2.639 0.839 2 20 [*+********-*********] 1
91 1 13 VAL HB 1 16 LEU QD . . 5.500 4.179 4.178 4.179 . 0 0 "[ . 1 . 2]" 1
92 1 13 VAL QG 1 14 GLY QA . . 5.280 3.421 3.334 3.460 . 0 0 "[ . 1 . 2]" 1
93 1 13 VAL MG1 1 14 GLY H . . 5.500 3.559 3.523 3.578 . 0 0 "[ . 1 . 2]" 1
94 1 13 VAL MG1 1 16 LEU H . . 5.500 4.809 4.781 4.867 . 0 0 "[ . 1 . 2]" 1
95 1 13 VAL MG1 1 16 LEU HG . . 5.500 3.364 3.324 3.495 . 0 0 "[ . 1 . 2]" 1
96 1 13 VAL MG2 1 14 GLY H . . 5.500 3.815 3.804 3.818 . 0 0 "[ . 1 . 2]" 1
97 1 13 VAL MG2 1 16 LEU H . . 5.500 5.400 5.394 5.423 . 0 0 "[ . 1 . 2]" 1
98 1 13 VAL MG2 1 16 LEU HG . . 5.500 4.362 4.356 4.364 . 0 0 "[ . 1 . 2]" 1
99 1 14 GLY H 1 15 GLY H . . 5.500 2.654 2.653 2.655 . 0 0 "[ . 1 . 2]" 1
100 1 14 GLY QA 1 18 GLY H . . 5.340 3.323 3.322 3.328 . 0 0 "[ . 1 . 2]" 1
101 1 15 GLY H 1 16 LEU H . . 1.800 2.680 2.679 2.681 0.881 19 20 [******-***********+*] 1
102 1 15 GLY HA2 1 18 GLY H . . 5.500 3.863 3.861 3.864 . 0 0 "[ . 1 . 2]" 1
103 1 15 GLY HA3 1 16 LEU HB3 . . 5.500 4.807 4.806 4.809 . 0 0 "[ . 1 . 2]" 1
104 1 16 LEU H 1 16 LEU QD . . 1.800 2.520 2.518 2.522 0.722 10 20 [*********+*******-**] 1
105 1 16 LEU H 1 16 LEU HG . . 1.800 2.107 2.104 2.108 0.308 8 0 "[ . 1 . 2]" 1
106 1 16 LEU H 1 17 GLY H . . 1.800 2.562 2.562 2.563 0.763 17 20 [**************-*+***] 1
107 1 16 LEU HA 1 19 TYR H . . 5.500 3.644 3.643 3.645 . 0 0 "[ . 1 . 2]" 1
108 1 16 LEU HA 1 20 MET H . . 5.500 4.069 4.068 4.071 . 0 0 "[ . 1 . 2]" 1
109 1 16 LEU HA 1 20 MET QB . . 5.500 5.239 5.238 5.241 . 0 0 "[ . 1 . 2]" 1
110 1 16 LEU HA 1 20 MET ME . . 5.500 3.361 3.354 3.362 . 0 0 "[ . 1 . 2]" 1
111 1 16 LEU HB2 1 17 GLY H . . 5.500 3.616 3.613 3.617 . 0 0 "[ . 1 . 2]" 1
112 1 16 LEU HB2 1 20 MET ME . . 5.500 2.225 2.212 2.229 . 0 0 "[ . 1 . 2]" 1
113 1 16 LEU QD 1 17 GLY H . . 5.500 2.682 2.681 2.684 . 0 0 "[ . 1 . 2]" 1
114 1 16 LEU QD 1 18 GLY H . . 5.500 4.595 4.594 4.597 . 0 0 "[ . 1 . 2]" 1
115 1 16 LEU QD 1 19 TYR H . . 5.500 5.176 5.175 5.179 . 0 0 "[ . 1 . 2]" 1
116 1 16 LEU QD 1 20 MET H . . 5.500 5.061 5.060 5.065 . 0 0 "[ . 1 . 2]" 1
117 1 16 LEU QD 1 20 MET ME . . 5.500 2.479 2.476 2.483 . 0 0 "[ . 1 . 2]" 1
118 1 16 LEU QD 1 20 MET QG . . 5.500 3.965 3.964 3.967 . 0 0 "[ . 1 . 2]" 1
119 1 16 LEU QD 1 21 LEU H . . 5.500 5.892 5.889 5.894 0.394 2 0 "[ . 1 . 2]" 1
120 1 16 LEU HG 1 17 GLY H . . 5.500 1.913 1.912 1.913 . 0 0 "[ . 1 . 2]" 1
121 1 16 LEU HG 1 20 MET ME . . 5.500 4.260 4.258 4.264 . 0 0 "[ . 1 . 2]" 1
122 1 17 GLY H 1 18 GLY H . . 1.800 2.632 2.631 2.633 0.833 17 20 [**-*************+***] 1
123 1 17 GLY H 1 20 MET ME . . 5.500 4.224 4.221 4.227 . 0 0 "[ . 1 . 2]" 1
124 1 17 GLY QA 1 20 MET ME . . 5.340 3.295 3.293 3.300 . 0 0 "[ . 1 . 2]" 1
125 1 17 GLY QA 1 21 LEU H . . 5.340 3.642 3.634 3.644 . 0 0 "[ . 1 . 2]" 1
126 1 17 GLY QA 1 21 LEU QD . . 5.290 3.892 3.655 4.171 . 0 0 "[ . 1 . 2]" 1
127 1 18 GLY H 1 19 TYR H . . 5.500 2.610 2.609 2.611 . 0 0 "[ . 1 . 2]" 1
128 1 18 GLY QA 1 21 LEU H . . 5.340 4.097 4.096 4.100 . 0 0 "[ . 1 . 2]" 1
129 1 19 TYR H 1 20 MET H . . 1.800 2.762 2.762 2.763 0.963 18 20 [***********-*****+**] 1
130 1 19 TYR HA 1 19 TYR QE . . 5.500 4.394 4.392 4.395 . 0 0 "[ . 1 . 2]" 1
131 1 19 TYR HA 1 20 MET H . . 1.800 3.571 3.570 3.572 1.772 14 20 [*************+*****-] 1
132 1 19 TYR HA 1 22 GLY H . . 5.500 3.575 3.574 3.576 . 0 0 "[ . 1 . 2]" 1
133 1 19 TYR HA 1 23 SER H . . 5.500 3.729 3.726 3.731 . 0 0 "[ . 1 . 2]" 1
134 1 19 TYR QB 1 20 MET H . . 1.800 2.195 2.194 2.196 0.396 11 0 "[ . 1 . 2]" 1
135 1 19 TYR QB 1 22 GLY H . . 5.500 4.777 4.772 4.779 . 0 0 "[ . 1 . 2]" 1
136 1 19 TYR QB 1 23 SER H . . 5.500 5.078 5.076 5.081 . 0 0 "[ . 1 . 2]" 1
137 1 19 TYR QE 1 20 MET H . . 5.500 5.399 5.398 5.401 . 0 0 "[ . 1 . 2]" 1
138 1 19 TYR QE 1 20 MET ME . . 5.500 5.599 5.596 5.600 0.100 8 0 "[ . 1 . 2]" 1
139 1 19 TYR QE 1 22 GLY H . . 5.500 6.204 6.203 6.206 0.706 20 20 [**-****************+] 1
140 1 20 MET H 1 20 MET ME . . 5.500 2.740 2.736 2.742 . 0 0 "[ . 1 . 2]" 1
141 1 20 MET H 1 20 MET QG . . 1.800 1.794 1.793 1.795 . 0 0 "[ . 1 . 2]" 1
142 1 20 MET HA 1 20 MET ME . . 5.500 3.721 3.719 3.722 . 0 0 "[ . 1 . 2]" 1
143 1 20 MET HA 1 21 LEU H . . 1.800 3.571 3.571 3.572 1.772 9 20 [********+-**********] 1
144 1 20 MET HA 1 24 ALA H . . 5.500 3.902 3.880 3.906 . 0 0 "[ . 1 . 2]" 1
145 1 20 MET QB 1 21 LEU H . . 1.800 2.945 2.943 2.946 1.146 20 20 [****************-**+] 1
146 1 20 MET QB 1 21 LEU QD . . 5.440 3.629 3.511 3.904 . 0 0 "[ . 1 . 2]" 1
147 1 20 MET QB 1 24 ALA MB . . 5.500 3.698 3.688 3.700 . 0 0 "[ . 1 . 2]" 1
148 1 20 MET ME 1 21 LEU H . . 5.500 4.334 4.332 4.335 . 0 0 "[ . 1 . 2]" 1
149 1 20 MET ME 1 21 LEU QD . . 5.440 4.937 4.893 5.011 . 0 0 "[ . 1 . 2]" 1
150 1 20 MET ME 1 24 ALA MB . . 5.500 5.819 5.807 5.821 0.321 13 0 "[ . 1 . 2]" 1
151 1 20 MET QG 1 21 LEU H . . 1.800 1.751 1.750 1.751 . 0 0 "[ . 1 . 2]" 1
152 1 20 MET QG 1 21 LEU QD . . 5.280 2.672 2.573 2.826 . 0 0 "[ . 1 . 2]" 1
153 1 20 MET QG 1 24 ALA MB . . 5.340 4.564 4.561 4.567 . 0 0 "[ . 1 . 2]" 1
154 1 21 LEU H 1 21 LEU MD1 . . 5.500 3.393 2.859 4.254 . 0 0 "[ . 1 . 2]" 1
155 1 21 LEU H 1 21 LEU MD2 . . 5.500 3.767 2.852 4.367 . 0 0 "[ . 1 . 2]" 1
156 1 21 LEU H 1 22 GLY H . . 1.800 2.633 2.628 2.634 0.834 6 20 [*****+***********-**] 1
157 1 21 LEU HA 1 24 ALA H . . 5.500 3.622 3.619 3.638 . 0 0 "[ . 1 . 2]" 1
158 1 21 LEU HA 1 25 MET H . . 5.500 3.769 3.721 3.784 . 0 0 "[ . 1 . 2]" 1
159 1 21 LEU HA 1 25 MET ME . . 5.500 4.859 3.770 5.384 . 0 0 "[ . 1 . 2]" 1
160 1 21 LEU HB2 1 22 GLY H . . 5.500 3.456 3.451 3.481 . 0 0 "[ . 1 . 2]" 1
161 1 21 LEU QD 1 22 GLY H . . 5.440 4.182 4.003 4.294 . 0 0 "[ . 1 . 2]" 1
162 1 21 LEU QD 1 24 ALA MB . . 5.440 3.315 2.795 3.847 . 0 0 "[ . 1 . 2]" 1
163 1 21 LEU HG 1 25 MET ME . . 5.500 3.966 2.422 5.520 0.020 18 0 "[ . 1 . 2]" 1
164 1 22 GLY H 1 23 SER H . . 1.800 2.696 2.694 2.701 0.901 20 20 [*****************-*+] 1
165 1 23 SER H 1 24 ALA H . . 1.800 2.464 2.460 2.473 0.673 20 20 [*****************-*+] 1
166 1 23 SER H 1 24 ALA MB . . 5.500 4.156 4.153 4.163 . 0 0 "[ . 1 . 2]" 1
167 1 23 SER HA 1 26 SER H . . 1.800 3.267 3.241 3.280 1.480 18 20 [*****************+*-] 1
168 1 24 ALA H 1 25 MET H . . 1.800 2.669 2.664 2.688 0.888 20 20 [*****************-*+] 1
169 1 24 ALA HA 1 27 ARG H . . 5.500 3.758 3.748 3.784 . 0 0 "[ . 1 . 2]" 1
170 1 24 ALA MB 1 25 MET H . . 1.800 2.469 2.467 2.474 0.674 6 20 [*****+*******-******] 1
171 1 24 ALA MB 1 25 MET QB . . 5.340 3.685 3.643 3.699 . 0 0 "[ . 1 . 2]" 1
172 1 24 ALA MB 1 27 ARG H . . 5.500 4.743 4.738 4.745 . 0 0 "[ . 1 . 2]" 1
173 1 24 ALA MB 1 27 ARG QD . . 5.500 4.972 4.180 5.533 0.033 17 0 "[ . 1 . 2]" 1
174 1 25 MET H 1 25 MET ME . . 5.500 4.433 3.318 5.046 . 0 0 "[ . 1 . 2]" 1
175 1 25 MET H 1 26 SER H . . 1.800 2.397 2.395 2.400 0.600 6 20 [*****+**********-***] 1
176 1 26 SER H 1 27 ARG H . . 1.800 2.493 2.490 2.501 0.701 20 20 [****************-**+] 1
177 1 26 SER HA 1 27 ARG QD . . 5.500 4.875 3.908 5.442 . 0 0 "[ . 1 . 2]" 1
178 1 26 SER QB 1 27 ARG H . . 5.500 2.884 2.765 3.498 . 0 0 "[ . 1 . 2]" 1
179 1 27 ARG H 1 27 ARG QD . . 5.500 2.927 2.488 3.905 . 0 0 "[ . 1 . 2]" 1
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