NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608101 |
2ndg   |
26060 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ndg
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 138
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 860.194
_Distance_constraint_stats_list.Viol_max 1.446
_Distance_constraint_stats_list.Viol_rms 0.0981
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0156
_Distance_constraint_stats_list.Viol_average_violations_only 0.1406
_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 8 CYS 0.990 0.245 15 0 "[ . 1 . 2]"
1 10 VAL 0.016 0.016 19 0 "[ . 1 . 2]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 0.315 0.080 20 0 "[ . 1 . 2]"
1 15 GLU 0.188 0.050 18 0 "[ . 1 . 2]"
1 16 LEU 0.406 0.280 20 0 "[ . 1 . 2]"
1 17 GLY 0.149 0.061 17 0 "[ . 1 . 2]"
1 18 HIS 0.099 0.071 12 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 3.409 0.252 11 0 "[ . 1 . 2]"
1 21 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 7.593 1.116 2 5 "[ + . * * -. * 2]"
1 25 LYS 1.800 0.142 15 0 "[ . 1 . 2]"
1 27 THR 0.139 0.084 11 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 PHE 0.139 0.084 11 0 "[ . 1 . 2]"
1 32 THR 0.021 0.021 10 0 "[ . 1 . 2]"
1 33 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ASP 13.988 1.446 8 9 "[ * . *+ * * -.** *2]"
1 35 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 VAL 3.280 0.192 5 0 "[ . 1 . 2]"
1 38 PHE 0.149 0.061 17 0 "[ . 1 . 2]"
1 39 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.188 0.050 18 0 "[ . 1 . 2]"
1 42 PRO 0.072 0.062 12 0 "[ . 1 . 2]"
1 45 SER 0.072 0.062 12 0 "[ . 1 . 2]"
1 47 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLN 0.219 0.096 6 0 "[ . 1 . 2]"
1 50 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 HIS 8.099 1.428 2 6 "[ + .* 1** *. -]"
1 58 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 ARG 0.230 0.075 16 0 "[ . 1 . 2]"
1 69 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 VAL 3.280 0.192 5 0 "[ . 1 . 2]"
1 78 GLU 0.230 0.075 16 0 "[ . 1 . 2]"
1 79 SER 8.216 1.446 8 8 "[ . *+ * * *.-* *2]"
1 80 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 PHE 0.067 0.067 11 0 "[ . 1 . 2]"
1 86 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 PRO 0.254 0.043 5 0 "[ . 1 . 2]"
1 88 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 GLU 11.300 1.428 2 6 "[ + .* 1** *. *]"
1 90 VAL 0.101 0.021 20 0 "[ . 1 . 2]"
1 91 TYR 0.830 0.361 20 0 "[ . 1 . 2]"
1 92 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 LYS 0.256 0.096 6 0 "[ . 1 . 2]"
1 99 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 LYS 4.285 1.142 14 4 "[ - .* 1* +. 2]"
1 101 VAL 0.101 0.021 20 0 "[ . 1 . 2]"
1 103 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 105 TYR 0.297 0.071 12 0 "[ . 1 . 2]"
1 107 LEU 0.067 0.067 11 0 "[ . 1 . 2]"
1 108 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 110 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 LEU 2.122 0.206 4 0 "[ . 1 . 2]"
1 114 HIS 2.122 0.206 4 0 "[ . 1 . 2]"
1 117 VAL 3.409 0.252 11 0 "[ . 1 . 2]"
1 119 HIS 0.197 0.047 2 0 "[ . 1 . 2]"
1 121 ARG 0.406 0.280 20 0 "[ . 1 . 2]"
1 123 GLU 0.315 0.080 20 0 "[ . 1 . 2]"
1 125 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 127 PHE 0.016 0.016 19 0 "[ . 1 . 2]"
1 129 ASN 0.990 0.245 15 0 "[ . 1 . 2]"
1 131 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 132 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 133 ASP 1.504 0.140 11 0 "[ . 1 . 2]"
1 134 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 135 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 136 ARG 0.292 0.062 11 0 "[ . 1 . 2]"
1 137 LYS 2.525 0.147 18 0 "[ . 1 . 2]"
1 138 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 139 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 140 LYS 0.292 0.062 11 0 "[ . 1 . 2]"
1 141 ALA 0.983 0.147 18 0 "[ . 1 . 2]"
2 5 PRO 0.000 0.000 . 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 8 CYS N 1 129 ASN OD1 2.800 2.300 3.300 3.246 2.890 3.545 0.245 15 0 "[ . 1 . 2]" 1
2 1 8 CYS O 1 129 ASN H 1.800 . 2.300 2.053 1.712 2.335 0.035 9 0 "[ . 1 . 2]" 1
3 1 8 CYS O 1 129 ASN N 2.800 2.300 3.300 2.893 2.669 3.133 . 0 0 "[ . 1 . 2]" 1
4 1 10 VAL H 1 127 PHE O 1.800 . 2.300 2.057 1.990 2.187 . 0 0 "[ . 1 . 2]" 1
5 1 10 VAL N 1 127 PHE O 2.800 2.300 3.300 2.942 2.869 3.049 . 0 0 "[ . 1 . 2]" 1
6 1 10 VAL O 1 127 PHE H 1.800 . 2.300 1.955 1.735 2.316 0.016 19 0 "[ . 1 . 2]" 1
7 1 10 VAL O 1 127 PHE N 2.800 2.300 3.300 2.908 2.699 3.215 . 0 0 "[ . 1 . 2]" 1
8 1 12 VAL H 1 125 LEU O 1.800 . 2.300 1.968 1.845 2.104 . 0 0 "[ . 1 . 2]" 1
9 1 12 VAL N 1 125 LEU O 2.800 2.300 3.300 2.895 2.788 2.999 . 0 0 "[ . 1 . 2]" 1
10 1 12 VAL O 1 125 LEU H 1.800 . 2.300 1.877 1.795 2.001 . 0 0 "[ . 1 . 2]" 1
11 1 12 VAL O 1 125 LEU N 2.800 2.300 3.300 2.834 2.758 2.918 . 0 0 "[ . 1 . 2]" 1
12 1 14 LEU H 1 123 GLU O 1.800 . 2.300 2.234 1.900 2.380 0.080 20 0 "[ . 1 . 2]" 1
13 1 14 LEU N 1 123 GLU O 2.800 2.300 3.300 3.043 2.772 3.204 . 0 0 "[ . 1 . 2]" 1
14 1 14 LEU O 1 123 GLU H 1.800 . 2.300 1.680 1.576 2.353 0.053 20 0 "[ . 1 . 2]" 1
15 1 14 LEU O 1 123 GLU N 2.800 2.300 3.300 2.643 2.556 3.315 0.015 20 0 "[ . 1 . 2]" 1
16 1 15 GLU H 1 40 ARG O 1.800 . 2.300 1.697 1.593 1.899 . 0 0 "[ . 1 . 2]" 1
17 1 15 GLU N 1 40 ARG O 2.800 2.300 3.300 2.572 2.503 2.627 . 0 0 "[ . 1 . 2]" 1
18 1 15 GLU O 1 40 ARG H 1.800 . 2.300 2.274 2.165 2.350 0.050 18 0 "[ . 1 . 2]" 1
19 1 15 GLU O 1 40 ARG N 2.800 2.300 3.300 3.160 3.063 3.261 . 0 0 "[ . 1 . 2]" 1
20 1 16 LEU H 1 121 ARG O 1.800 . 2.300 1.907 1.689 2.580 0.280 20 0 "[ . 1 . 2]" 1
21 1 16 LEU N 1 121 ARG O 2.800 2.300 3.300 2.799 2.634 3.426 0.126 20 0 "[ . 1 . 2]" 1
22 1 16 LEU O 1 121 ARG H 1.800 . 2.300 1.861 1.722 2.172 . 0 0 "[ . 1 . 2]" 1
23 1 16 LEU O 1 121 ARG N 2.800 2.300 3.300 2.771 2.661 2.957 . 0 0 "[ . 1 . 2]" 1
24 1 17 GLY H 1 38 PHE O 1.800 . 2.300 2.113 1.964 2.361 0.061 17 0 "[ . 1 . 2]" 1
25 1 17 GLY N 1 38 PHE O 2.800 2.300 3.300 2.890 2.780 3.076 . 0 0 "[ . 1 . 2]" 1
26 1 17 GLY O 1 38 PHE H 1.800 . 2.300 1.764 1.704 1.814 . 0 0 "[ . 1 . 2]" 1
27 1 17 GLY O 1 38 PHE N 2.800 2.300 3.300 2.688 2.657 2.737 . 0 0 "[ . 1 . 2]" 1
28 1 18 HIS H 1 119 HIS O 1.800 . 2.300 1.967 1.913 2.077 . 0 0 "[ . 1 . 2]" 1
29 1 18 HIS N 1 119 HIS O 2.800 2.300 3.300 2.882 2.803 2.978 . 0 0 "[ . 1 . 2]" 1
30 1 18 HIS ND1 1 105 TYR OH 2.800 2.300 3.300 3.045 2.720 3.371 0.071 12 0 "[ . 1 . 2]" 1
31 1 18 HIS NE2 1 108 PHE O 2.800 2.300 3.300 2.659 2.591 2.716 . 0 0 "[ . 1 . 2]" 1
32 1 18 HIS O 1 119 HIS H 1.800 . 2.300 1.962 1.862 2.185 . 0 0 "[ . 1 . 2]" 1
33 1 18 HIS O 1 119 HIS N 2.800 2.300 3.300 2.924 2.841 3.106 . 0 0 "[ . 1 . 2]" 1
34 1 19 ARG H 1 36 MET O 1.800 . 2.300 1.860 1.745 1.976 . 0 0 "[ . 1 . 2]" 1
35 1 19 ARG N 1 36 MET O 2.800 2.300 3.300 2.762 2.645 2.851 . 0 0 "[ . 1 . 2]" 1
36 1 19 ARG O 1 36 MET H 1.800 . 2.300 2.086 1.927 2.267 . 0 0 "[ . 1 . 2]" 1
37 1 19 ARG O 1 36 MET N 2.800 2.300 3.300 3.013 2.871 3.190 . 0 0 "[ . 1 . 2]" 1
38 1 20 ALA H 1 117 VAL O 1.800 . 2.300 2.091 1.910 2.233 . 0 0 "[ . 1 . 2]" 1
39 1 20 ALA N 1 117 VAL O 2.800 2.300 3.300 2.980 2.824 3.089 . 0 0 "[ . 1 . 2]" 1
40 1 20 ALA O 1 117 VAL H 1.800 . 2.300 2.438 1.909 2.552 0.252 11 0 "[ . 1 . 2]" 1
41 1 20 ALA O 1 117 VAL N 2.800 2.300 3.300 3.248 2.824 3.344 0.044 19 0 "[ . 1 . 2]" 1
42 1 21 GLN H 1 34 ASP O 1.800 . 2.300 1.915 1.719 2.096 . 0 0 "[ . 1 . 2]" 1
43 1 21 GLN N 1 34 ASP O 2.800 2.300 3.300 2.885 2.701 3.033 . 0 0 "[ . 1 . 2]" 1
44 1 21 GLN O 1 34 ASP H 1.800 . 2.300 1.924 1.795 2.079 . 0 0 "[ . 1 . 2]" 1
45 1 21 GLN O 1 34 ASP N 2.800 2.300 3.300 2.851 2.728 3.010 . 0 0 "[ . 1 . 2]" 1
46 1 23 ARG H 1 32 THR O 1.800 . 2.300 2.129 1.997 2.321 0.021 10 0 "[ . 1 . 2]" 1
47 1 23 ARG N 1 32 THR O 2.800 2.300 3.300 3.075 2.960 3.236 . 0 0 "[ . 1 . 2]" 1
48 1 23 ARG NE 1 25 LYS O 2.800 2.300 3.300 3.390 3.329 3.442 0.142 15 0 "[ . 1 . 2]" 1
49 1 23 ARG NH1 1 34 ASP OD2 2.800 2.300 3.300 3.540 2.914 4.416 1.116 2 5 "[ + . * * -. * 2]" 1
50 1 27 THR H 1 31 PHE O 1.800 . 2.300 2.216 1.991 2.384 0.084 11 0 "[ . 1 . 2]" 1
51 1 27 THR N 1 31 PHE O 2.800 2.300 3.300 3.126 2.923 3.262 . 0 0 "[ . 1 . 2]" 1
52 1 27 THR O 1 30 GLY N 2.800 2.300 3.300 2.718 2.674 2.761 . 0 0 "[ . 1 . 2]" 1
53 1 32 THR N 1 80 GLY O 2.800 2.300 3.300 2.741 2.693 2.781 . 0 0 "[ . 1 . 2]" 1
54 1 33 HIS H 1 80 GLY O 1.800 . 2.300 1.682 1.635 1.717 . 0 0 "[ . 1 . 2]" 1
55 1 33 HIS N 1 80 GLY O 2.800 2.300 3.300 2.654 2.605 2.690 . 0 0 "[ . 1 . 2]" 1
56 1 33 HIS NE2 1 110 HIS O 2.800 2.300 3.300 2.678 2.607 2.881 . 0 0 "[ . 1 . 2]" 1
57 1 33 HIS O 1 80 GLY H 1.800 . 2.300 1.765 1.699 1.819 . 0 0 "[ . 1 . 2]" 1
58 1 33 HIS O 1 80 GLY N 2.800 2.300 3.300 2.695 2.652 2.756 . 0 0 "[ . 1 . 2]" 1
59 1 34 ASP OD2 1 79 SER OG 2.800 2.300 3.300 3.670 2.577 4.746 1.446 8 8 "[ . *+ * * *.-* *2]" 1
60 1 35 TRP H 1 78 GLU O 1.800 . 2.300 1.928 1.843 2.015 . 0 0 "[ . 1 . 2]" 1
61 1 35 TRP N 1 78 GLU O 2.800 2.300 3.300 2.880 2.775 2.970 . 0 0 "[ . 1 . 2]" 1
62 1 35 TRP O 1 78 GLU H 1.800 . 2.300 1.949 1.885 2.015 . 0 0 "[ . 1 . 2]" 1
63 1 35 TRP O 1 78 GLU N 2.800 2.300 3.300 2.917 2.863 2.967 . 0 0 "[ . 1 . 2]" 1
64 1 37 VAL H 1 76 VAL O 1.800 . 2.300 1.955 1.866 2.177 . 0 0 "[ . 1 . 2]" 1
65 1 37 VAL N 1 76 VAL O 2.800 2.300 3.300 2.869 2.792 3.101 . 0 0 "[ . 1 . 2]" 1
66 1 37 VAL O 1 76 VAL H 1.800 . 2.300 2.445 2.307 2.492 0.192 5 0 "[ . 1 . 2]" 1
67 1 37 VAL O 1 76 VAL N 2.800 2.300 3.300 3.303 3.162 3.346 0.046 20 0 "[ . 1 . 2]" 1
68 1 39 VAL H 1 74 TYR O 1.800 . 2.300 1.970 1.810 2.201 . 0 0 "[ . 1 . 2]" 1
69 1 39 VAL N 1 74 TYR O 2.800 2.300 3.300 2.939 2.790 3.083 . 0 0 "[ . 1 . 2]" 1
70 1 42 PRO O 1 45 SER OG 2.800 2.300 3.300 2.751 2.599 3.362 0.062 12 0 "[ . 1 . 2]" 1
71 1 47 ILE O 1 51 VAL H 2.000 . 2.500 1.802 1.715 1.880 . 0 0 "[ . 1 . 2]" 1
72 1 47 ILE O 1 51 VAL N 2.800 2.300 3.300 2.544 2.507 2.581 . 0 0 "[ . 1 . 2]" 1
73 1 48 GLN O 1 93 LYS NZ 2.800 2.300 3.300 3.059 2.667 3.396 0.096 6 0 "[ . 1 . 2]" 1
74 1 50 PHE O 1 93 LYS H 1.800 . 2.300 1.966 1.884 2.093 . 0 0 "[ . 1 . 2]" 1
75 1 50 PHE O 1 93 LYS N 2.800 2.300 3.300 2.893 2.816 3.005 . 0 0 "[ . 1 . 2]" 1
76 1 52 GLU H 1 91 TYR O 1.800 . 2.300 1.864 1.757 2.002 . 0 0 "[ . 1 . 2]" 1
77 1 52 GLU N 1 91 TYR O 2.800 2.300 3.300 2.805 2.688 2.866 . 0 0 "[ . 1 . 2]" 1
78 1 53 LYS O 1 91 TYR H 1.800 . 2.300 1.827 1.743 1.983 . 0 0 "[ . 1 . 2]" 1
79 1 53 LYS O 1 91 TYR N 2.800 2.300 3.300 2.704 2.649 2.832 . 0 0 "[ . 1 . 2]" 1
80 1 54 VAL H 1 69 CYS O 1.800 . 2.300 2.086 1.808 2.180 . 0 0 "[ . 1 . 2]" 1
81 1 54 VAL N 1 69 CYS O 2.800 2.300 3.300 2.782 2.687 2.866 . 0 0 "[ . 1 . 2]" 1
82 1 54 VAL O 1 69 CYS H 1.800 . 2.300 1.787 1.723 1.870 . 0 0 "[ . 1 . 2]" 1
83 1 54 VAL O 1 69 CYS N 2.800 2.300 3.300 2.746 2.690 2.811 . 0 0 "[ . 1 . 2]" 1
84 1 55 VAL H 1 89 GLU O 1.800 . 2.300 1.906 1.824 2.049 . 0 0 "[ . 1 . 2]" 1
85 1 55 VAL N 1 89 GLU O 2.800 2.300 3.300 2.878 2.779 3.011 . 0 0 "[ . 1 . 2]" 1
86 1 55 VAL O 1 89 GLU H 1.800 . 2.300 1.883 1.789 2.126 . 0 0 "[ . 1 . 2]" 1
87 1 55 VAL O 1 89 GLU N 2.800 2.300 3.300 2.848 2.764 3.092 . 0 0 "[ . 1 . 2]" 1
88 1 56 PHE H 1 67 ARG O 1.800 . 2.300 1.965 1.820 2.175 . 0 0 "[ . 1 . 2]" 1
89 1 56 PHE N 1 67 ARG O 2.800 2.300 3.300 2.786 2.699 2.938 . 0 0 "[ . 1 . 2]" 1
90 1 56 PHE O 1 67 ARG H 1.800 . 2.300 2.007 1.882 2.141 . 0 0 "[ . 1 . 2]" 1
91 1 56 PHE O 1 67 ARG N 2.800 2.300 3.300 2.879 2.791 2.966 . 0 0 "[ . 1 . 2]" 1
92 1 57 HIS H 1 87 PRO O 1.800 . 2.400 2.369 2.211 2.420 0.020 18 0 "[ . 1 . 2]" 1
93 1 57 HIS N 1 87 PRO O 2.800 2.300 3.300 3.288 3.144 3.343 0.043 5 0 "[ . 1 . 2]" 1
94 1 57 HIS NE2 1 89 GLU OE2 2.800 2.300 3.300 3.257 2.583 4.728 1.428 2 6 "[ + .* 1** *. -]" 1
95 1 58 LEU H 1 65 PRO O 1.800 . 2.300 1.983 1.793 2.299 . 0 0 "[ . 1 . 2]" 1
96 1 58 LEU N 1 65 PRO O 2.800 2.300 3.300 2.951 2.757 3.247 . 0 0 "[ . 1 . 2]" 1
97 1 59 HIS O 1 62 PHE N 2.800 2.300 3.300 2.690 2.624 2.787 . 0 0 "[ . 1 . 2]" 1
98 1 67 ARG NH2 1 78 GLU OE2 2.800 2.300 3.300 2.979 2.646 3.375 0.075 16 0 "[ . 1 . 2]" 1
99 1 83 GLY H 2 5 PRO O 2.000 . 2.600 2.150 1.870 2.463 . 0 0 "[ . 1 . 2]" 1
100 1 83 GLY N 2 5 PRO O 3.000 2.500 3.600 3.056 2.816 3.339 . 0 0 "[ . 1 . 2]" 1
101 1 84 PHE H 1 107 LEU O 1.800 . 2.300 2.116 1.947 2.367 0.067 11 0 "[ . 1 . 2]" 1
102 1 84 PHE N 1 107 LEU O 2.800 2.300 3.300 2.996 2.831 3.208 . 0 0 "[ . 1 . 2]" 1
103 1 84 PHE O 1 107 LEU H 1.800 . 2.300 2.062 1.918 2.157 . 0 0 "[ . 1 . 2]" 1
104 1 84 PHE O 1 107 LEU N 2.800 2.300 3.300 2.931 2.863 3.004 . 0 0 "[ . 1 . 2]" 1
105 1 86 LEU H 1 105 TYR O 1.800 . 2.300 1.763 1.619 1.846 . 0 0 "[ . 1 . 2]" 1
106 1 86 LEU N 1 105 TYR O 2.800 2.300 3.300 2.743 2.599 2.821 . 0 0 "[ . 1 . 2]" 1
107 1 86 LEU O 1 105 TYR H 1.800 . 2.300 2.148 2.079 2.214 . 0 0 "[ . 1 . 2]" 1
108 1 86 LEU O 1 105 TYR N 2.800 2.300 3.300 3.033 2.954 3.100 . 0 0 "[ . 1 . 2]" 1
109 1 88 ILE H 1 103 PHE O 1.800 . 2.300 1.941 1.780 2.064 . 0 0 "[ . 1 . 2]" 1
110 1 88 ILE N 1 103 PHE O 2.800 2.300 3.300 2.887 2.739 3.020 . 0 0 "[ . 1 . 2]" 1
111 1 88 ILE O 1 103 PHE H 1.800 . 2.300 1.742 1.696 1.833 . 0 0 "[ . 1 . 2]" 1
112 1 88 ILE O 1 103 PHE N 2.800 2.300 3.300 2.670 2.627 2.721 . 0 0 "[ . 1 . 2]" 1
113 1 89 GLU OE1 1 100 LYS NZ 2.800 2.300 3.300 3.068 2.607 4.442 1.142 14 4 "[ - .* 1* +. 2]" 1
114 1 90 VAL H 1 101 VAL O 1.800 . 2.300 2.032 1.931 2.122 . 0 0 "[ . 1 . 2]" 1
115 1 90 VAL N 1 101 VAL O 2.800 2.300 3.300 2.974 2.874 3.078 . 0 0 "[ . 1 . 2]" 1
116 1 90 VAL O 1 101 VAL H 1.800 . 2.300 2.158 1.926 2.321 0.021 20 0 "[ . 1 . 2]" 1
117 1 90 VAL O 1 101 VAL N 2.800 2.300 3.300 3.092 2.877 3.254 . 0 0 "[ . 1 . 2]" 1
118 1 91 TYR OH 1 100 LYS NZ 2.800 2.300 3.300 3.238 3.055 3.661 0.361 20 0 "[ . 1 . 2]" 1
119 1 92 PHE H 1 99 ARG O 1.800 . 2.300 1.759 1.655 1.943 . 0 0 "[ . 1 . 2]" 1
120 1 92 PHE N 1 99 ARG O 2.800 2.300 3.300 2.726 2.617 2.898 . 0 0 "[ . 1 . 2]" 1
121 1 93 LYS O 1 137 LYS NZ 2.800 2.300 3.300 2.934 2.654 3.337 0.037 19 0 "[ . 1 . 2]" 1
122 1 105 TYR OH 1 119 HIS ND1 2.800 2.300 3.300 3.136 2.791 3.347 0.047 2 0 "[ . 1 . 2]" 1
123 1 111 LEU O 1 114 HIS H 1.800 . 2.300 2.402 2.342 2.506 0.206 4 0 "[ . 1 . 2]" 1
124 1 111 LEU O 1 114 HIS N 2.800 2.300 3.300 3.205 2.964 3.341 0.041 20 0 "[ . 1 . 2]" 1
125 1 131 THR O 1 135 ARG H 1.800 . 2.300 1.903 1.783 2.056 . 0 0 "[ . 1 . 2]" 1
126 1 131 THR O 1 135 ARG N 2.800 2.300 3.300 2.868 2.747 3.038 . 0 0 "[ . 1 . 2]" 1
127 1 132 GLU O 1 136 ARG H 1.800 . 2.300 1.703 1.574 1.849 . 0 0 "[ . 1 . 2]" 1
128 1 132 GLU O 1 136 ARG N 2.800 2.300 3.300 2.637 2.514 2.814 . 0 0 "[ . 1 . 2]" 1
129 1 133 ASP O 1 137 LYS H 1.800 . 2.300 2.366 2.307 2.440 0.140 11 0 "[ . 1 . 2]" 1
130 1 133 ASP O 1 137 LYS N 2.800 2.300 3.300 3.294 3.247 3.346 0.046 15 0 "[ . 1 . 2]" 1
131 1 134 PHE O 1 138 LEU H 1.800 . 2.300 1.966 1.869 2.057 . 0 0 "[ . 1 . 2]" 1
132 1 134 PHE O 1 138 LEU N 2.800 2.300 3.300 2.946 2.851 3.040 . 0 0 "[ . 1 . 2]" 1
133 1 135 ARG O 1 139 LEU H 1.800 . 2.300 1.966 1.757 2.182 . 0 0 "[ . 1 . 2]" 1
134 1 135 ARG O 1 139 LEU N 2.800 2.300 3.300 2.849 2.670 3.012 . 0 0 "[ . 1 . 2]" 1
135 1 136 ARG O 1 140 LYS H 1.800 . 2.300 2.235 2.058 2.362 0.062 11 0 "[ . 1 . 2]" 1
136 1 136 ARG O 1 140 LYS N 2.800 2.300 3.300 3.073 2.895 3.227 . 0 0 "[ . 1 . 2]" 1
137 1 137 LYS O 1 141 ALA H 1.800 . 2.300 2.344 2.221 2.447 0.147 18 0 "[ . 1 . 2]" 1
138 1 137 LYS O 1 141 ALA N 2.800 2.300 3.300 3.133 3.006 3.305 0.005 18 0 "[ . 1 . 2]" 1
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