NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393949 |
1qwv   |
5689 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qwv
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 122
_Distance_constraint_stats_list.Viol_count 738
_Distance_constraint_stats_list.Viol_total 2198.077
_Distance_constraint_stats_list.Viol_max 2.006
_Distance_constraint_stats_list.Viol_rms 0.2065
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0450
_Distance_constraint_stats_list.Viol_average_violations_only 0.1489
_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 PRO 0.369 0.083 20 0 "[ . 1 . 2]"
1 6 LYS 0.369 0.083 20 0 "[ . 1 . 2]"
1 7 ASN 0.204 0.104 4 0 "[ . 1 . 2]"
1 8 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.261 0.076 15 0 "[ . 1 . 2]"
1 11 ASN 0.204 0.104 4 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.261 0.076 15 0 "[ . 1 . 2]"
1 16 MET 0.086 0.055 8 0 "[ . 1 . 2]"
1 17 ASP 0.690 0.126 17 0 "[ . 1 . 2]"
1 18 GLN 0.274 0.082 18 0 "[ . 1 . 2]"
1 19 CYS 0.243 0.067 13 0 "[ . 1 . 2]"
1 20 LYS 0.367 0.111 15 0 "[ . 1 . 2]"
1 21 ASP 0.690 0.126 17 0 "[ . 1 . 2]"
1 22 GLU 8.552 1.325 3 4 "[ + . 1 - *. * 2]"
1 23 LEU 0.243 0.067 13 0 "[ . 1 . 2]"
1 25 LEU 0.282 0.111 15 0 "[ . 1 . 2]"
1 26 PRO 0.166 0.045 5 0 "[ . 1 . 2]"
1 27 ASP 1.576 0.162 14 0 "[ . 1 . 2]"
1 28 SER 0.816 0.083 7 0 "[ . 1 . 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 VAL 0.794 0.121 8 0 "[ . 1 . 2]"
1 31 ALA 1.576 0.162 14 0 "[ . 1 . 2]"
1 32 ASP 1.290 0.110 17 0 "[ . 1 . 2]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 TYR 0.628 0.121 8 0 "[ . 1 . 2]"
1 35 ASN 0.473 0.110 17 0 "[ . 1 . 2]"
1 37 TRP 0.031 0.012 11 0 "[ . 1 . 2]"
1 39 ASP 0.031 0.012 11 0 "[ . 1 . 2]"
1 45 ASP 55.175 2.006 16 15 "[ ****** ** **+***-]"
1 46 ARG 1.289 0.124 20 0 "[ . 1 . 2]"
1 47 LEU 55.096 2.006 16 15 "[ ****** ** **+***-]"
1 48 ALA 1.548 0.130 8 0 "[ . 1 . 2]"
1 50 CYS 3.027 0.150 16 0 "[ . 1 . 2]"
1 51 ALA 1.098 0.146 19 0 "[ . 1 . 2]"
1 52 ILE 0.371 0.062 1 0 "[ . 1 . 2]"
1 53 ASN 1.738 0.150 16 0 "[ . 1 . 2]"
1 54 CYS 0.151 0.061 14 0 "[ . 1 . 2]"
1 55 LEU 3.070 0.203 13 0 "[ . 1 . 2]"
1 58 LYS 8.428 1.325 3 4 "[ + . 1 - *. * 2]"
1 59 LEU 3.070 0.203 13 0 "[ . 1 . 2]"
1 64 PRO 0.341 0.107 1 0 "[ . 1 . 2]"
1 66 GLY 0.341 0.107 1 0 "[ . 1 . 2]"
1 68 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 HIS 2.237 0.159 16 0 "[ . 1 . 2]"
1 71 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 ALA 2.808 0.174 11 0 "[ . 1 . 2]"
1 74 LYS 2.559 0.159 16 0 "[ . 1 . 2]"
1 75 ASP 0.537 0.116 17 0 "[ . 1 . 2]"
1 76 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 ALA 2.923 0.174 11 0 "[ . 1 . 2]"
1 78 MET 0.322 0.155 17 0 "[ . 1 . 2]"
1 79 LYS 0.537 0.116 17 0 "[ . 1 . 2]"
1 82 ALA 0.115 0.057 19 0 "[ . 1 . 2]"
1 83 ASP 0.482 0.110 16 0 "[ . 1 . 2]"
1 84 GLU 0.098 0.081 4 0 "[ . 1 . 2]"
1 85 THR 1.640 0.188 11 0 "[ . 1 . 2]"
1 86 MET 1.796 0.170 16 0 "[ . 1 . 2]"
1 87 ALA 0.026 0.026 18 0 "[ . 1 . 2]"
1 88 GLN 0.098 0.081 4 0 "[ . 1 . 2]"
1 89 GLN 1.640 0.188 11 0 "[ . 1 . 2]"
1 90 LEU 1.340 0.170 16 0 "[ . 1 . 2]"
1 91 VAL 0.086 0.086 10 0 "[ . 1 . 2]"
1 92 ASP 1.117 0.113 1 0 "[ . 1 . 2]"
1 93 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 ILE 0.538 0.090 4 0 "[ . 1 . 2]"
1 95 HIS 3.153 0.209 4 0 "[ . 1 . 2]"
1 96 GLY 1.207 0.113 1 0 "[ . 1 . 2]"
1 97 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 GLU 0.538 0.090 4 0 "[ . 1 . 2]"
1 99 LYS 3.067 0.209 4 0 "[ . 1 . 2]"
1 100 SER 0.090 0.059 15 0 "[ . 1 . 2]"
1 106 ASP 1.192 0.127 14 0 "[ . 1 . 2]"
1 109 MET 3.864 0.250 16 0 "[ . 1 . 2]"
1 110 LYS 1.949 0.168 14 0 "[ . 1 . 2]"
1 111 THR 1.657 0.146 4 0 "[ . 1 . 2]"
1 112 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 113 ASP 4.681 0.250 16 0 "[ . 1 . 2]"
1 114 VAL 3.110 0.301 7 0 "[ . 1 . 2]"
1 115 ALA 5.973 0.277 5 0 "[ . 1 . 2]"
1 116 MET 1.077 0.215 14 0 "[ . 1 . 2]"
1 117 CYS 1.687 0.185 7 0 "[ . 1 . 2]"
1 118 PHE 2.352 0.301 7 0 "[ . 1 . 2]"
1 119 LYS 4.441 0.277 5 0 "[ . 1 . 2]"
1 120 LYS 1.796 0.215 14 0 "[ . 1 . 2]"
1 121 GLU 0.941 0.129 14 0 "[ . 1 . 2]"
1 122 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 123 HIS 0.125 0.065 19 0 "[ . 1 . 2]"
1 124 LYS 0.719 0.112 2 0 "[ . 1 . 2]"
1 125 LEU 0.071 0.059 9 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 2 PRO O 1 6 LYS H . . 2.200 2.145 1.793 2.283 0.083 20 0 "[ . 1 . 2]" 1
2 1 2 PRO O 1 6 LYS N . . 3.200 2.975 2.732 3.148 . 0 0 "[ . 1 . 2]" 1
3 1 7 ASN O 1 11 ASN H . . 2.200 2.050 1.821 2.304 0.104 4 0 "[ . 1 . 2]" 1
4 1 7 ASN O 1 11 ASN N . . 3.200 2.919 2.714 3.105 . 0 0 "[ . 1 . 2]" 1
5 1 8 LEU O 1 12 PHE H . . 2.200 1.876 1.744 2.157 . 0 0 "[ . 1 . 2]" 1
6 1 8 LEU O 1 12 PHE N . . 3.200 2.837 2.722 3.102 . 0 0 "[ . 1 . 2]" 1
7 1 9 SER O 1 13 GLY H . . 2.200 2.152 1.888 2.276 0.076 15 0 "[ . 1 . 2]" 1
8 1 9 SER O 1 13 GLY N . . 3.200 3.020 2.832 3.163 . 0 0 "[ . 1 . 2]" 1
9 1 16 MET O 1 20 LYS H . . 2.200 2.087 1.845 2.255 0.055 8 0 "[ . 1 . 2]" 1
10 1 16 MET O 1 20 LYS N . . 3.200 2.989 2.763 3.189 . 0 0 "[ . 1 . 2]" 1
11 1 17 ASP O 1 21 ASP H . . 2.200 2.207 2.041 2.326 0.126 17 0 "[ . 1 . 2]" 1
12 1 17 ASP O 1 21 ASP N . . 3.200 3.121 2.948 3.289 0.089 17 0 "[ . 1 . 2]" 1
13 1 18 GLN O 1 22 GLU H . . 2.200 2.125 1.856 2.282 0.082 18 0 "[ . 1 . 2]" 1
14 1 18 GLN O 1 22 GLU N . . 3.200 3.021 2.791 3.189 . 0 0 "[ . 1 . 2]" 1
15 1 19 CYS O 1 23 LEU H . . 2.200 2.107 1.935 2.267 0.067 13 0 "[ . 1 . 2]" 1
16 1 19 CYS O 1 23 LEU N . . 3.200 3.041 2.829 3.204 0.004 15 0 "[ . 1 . 2]" 1
17 1 20 LYS O 1 25 LEU H . . 2.200 2.115 1.869 2.311 0.111 15 0 "[ . 1 . 2]" 1
18 1 20 LYS O 1 25 LEU N . . 3.200 2.978 2.705 3.178 . 0 0 "[ . 1 . 2]" 1
19 1 22 GLU OE2 1 58 LYS QZ . . 2.200 2.184 1.617 3.462 1.262 3 4 "[ + . 1 - *. * 2]" 1
20 1 22 GLU OE2 1 58 LYS NZ . . 3.200 3.122 2.658 4.525 1.325 3 4 "[ + . 1 - *. * 2]" 1
21 1 26 PRO O 1 30 VAL H . . 2.200 2.094 1.865 2.245 0.045 5 0 "[ . 1 . 2]" 1
22 1 26 PRO O 1 30 VAL N . . 3.200 3.066 2.847 3.216 0.016 5 0 "[ . 1 . 2]" 1
23 1 27 ASP O 1 31 ALA H . . 2.200 2.276 2.213 2.362 0.162 14 0 "[ . 1 . 2]" 1
24 1 27 ASP O 1 31 ALA N . . 3.200 3.127 3.033 3.247 0.047 8 0 "[ . 1 . 2]" 1
25 1 28 SER O 1 32 ASP H . . 2.200 2.174 1.941 2.283 0.083 7 0 "[ . 1 . 2]" 1
26 1 28 SER O 1 32 ASP N . . 3.200 3.120 2.863 3.246 0.046 20 0 "[ . 1 . 2]" 1
27 1 29 VAL O 1 33 LEU H . . 2.200 1.776 1.690 1.987 . 0 0 "[ . 1 . 2]" 1
28 1 29 VAL O 1 33 LEU N . . 3.200 2.730 2.638 2.920 . 0 0 "[ . 1 . 2]" 1
29 1 30 VAL O 1 34 TYR H . . 2.200 2.107 1.720 2.321 0.121 8 0 "[ . 1 . 2]" 1
30 1 30 VAL O 1 34 TYR N . . 3.200 3.061 2.716 3.275 0.075 8 0 "[ . 1 . 2]" 1
31 1 32 ASP O 1 35 ASN H . . 2.200 2.194 1.964 2.310 0.110 17 0 "[ . 1 . 2]" 1
32 1 32 ASP O 1 35 ASN N . . 3.200 3.077 2.873 3.219 0.019 17 0 "[ . 1 . 2]" 1
33 1 37 TRP O 1 39 ASP H . . 2.200 1.979 1.808 2.212 0.012 11 0 "[ . 1 . 2]" 1
34 1 37 TRP O 1 39 ASP N . . 3.200 2.841 2.708 3.067 . 0 0 "[ . 1 . 2]" 1
35 1 45 ASP O 1 48 ALA H . . 2.200 2.219 1.963 2.330 0.130 8 0 "[ . 1 . 2]" 1
36 1 45 ASP O 1 48 ALA N . . 3.200 3.120 2.861 3.251 0.051 8 0 "[ . 1 . 2]" 1
37 1 45 ASP OD2 1 47 LEU H . . 2.200 3.590 2.048 4.206 2.006 16 15 "[ ****** ** **+***-]" 1
38 1 45 ASP OD2 1 47 LEU N . . 3.200 4.440 2.808 5.085 1.885 16 15 "[ ****** ** **+***-]" 1
39 1 46 ARG O 1 50 CYS H . . 2.200 2.157 1.728 2.324 0.124 20 0 "[ . 1 . 2]" 1
40 1 46 ARG O 1 50 CYS N . . 3.200 3.084 2.665 3.272 0.072 20 0 "[ . 1 . 2]" 1
41 1 47 LEU O 1 51 ALA H . . 2.200 2.242 2.098 2.346 0.146 19 0 "[ . 1 . 2]" 1
42 1 47 LEU O 1 51 ALA N . . 3.200 3.122 2.993 3.232 0.032 16 0 "[ . 1 . 2]" 1
43 1 48 ALA O 1 52 ILE H . . 2.200 2.184 1.950 2.262 0.062 1 0 "[ . 1 . 2]" 1
44 1 48 ALA O 1 52 ILE N . . 3.200 2.950 2.756 3.090 . 0 0 "[ . 1 . 2]" 1
45 1 50 CYS O 1 53 ASN H . . 2.200 2.275 2.204 2.350 0.150 16 0 "[ . 1 . 2]" 1
46 1 50 CYS O 1 53 ASN N . . 3.200 3.142 2.990 3.315 0.115 16 0 "[ . 1 . 2]" 1
47 1 54 CYS O 1 58 LYS H . . 2.200 2.006 1.785 2.261 0.061 14 0 "[ . 1 . 2]" 1
48 1 54 CYS O 1 58 LYS N . . 3.200 2.899 2.660 3.137 . 0 0 "[ . 1 . 2]" 1
49 1 55 LEU O 1 59 LEU H . . 2.200 2.348 2.274 2.403 0.203 13 0 "[ . 1 . 2]" 1
50 1 55 LEU O 1 59 LEU N . . 3.200 3.165 3.045 3.250 0.050 2 0 "[ . 1 . 2]" 1
51 1 64 PRO O 1 66 GLY H . . 2.500 2.433 2.223 2.607 0.107 1 0 "[ . 1 . 2]" 1
52 1 64 PRO O 1 66 GLY N . . 3.500 2.979 2.889 3.038 . 0 0 "[ . 1 . 2]" 1
53 1 68 LEU O 1 70 HIS H . . 2.200 2.043 1.893 2.194 . 0 0 "[ . 1 . 2]" 1
54 1 68 LEU O 1 70 HIS N . . 3.200 2.803 2.713 2.948 . 0 0 "[ . 1 . 2]" 1
55 1 70 HIS O 1 74 LYS H . . 2.200 2.297 2.170 2.359 0.159 16 0 "[ . 1 . 2]" 1
56 1 70 HIS O 1 74 LYS N . . 3.200 3.186 3.036 3.248 0.048 14 0 "[ . 1 . 2]" 1
57 1 71 GLY O 1 75 ASP H . . 2.200 1.897 1.743 2.147 . 0 0 "[ . 1 . 2]" 1
58 1 71 GLY O 1 75 ASP N . . 3.200 2.858 2.715 3.087 . 0 0 "[ . 1 . 2]" 1
59 1 72 ASN O 1 76 PHE H . . 2.200 1.861 1.698 2.005 . 0 0 "[ . 1 . 2]" 1
60 1 72 ASN O 1 76 PHE N . . 3.200 2.741 2.628 2.864 . 0 0 "[ . 1 . 2]" 1
61 1 73 ALA O 1 77 ALA H . . 2.200 2.330 2.264 2.374 0.174 11 0 "[ . 1 . 2]" 1
62 1 73 ALA O 1 77 ALA N . . 3.200 3.181 3.090 3.253 0.053 3 0 "[ . 1 . 2]" 1
63 1 74 LYS O 1 78 MET H . . 2.200 2.163 1.837 2.355 0.155 17 0 "[ . 1 . 2]" 1
64 1 74 LYS O 1 78 MET N . . 3.200 3.021 2.752 3.163 . 0 0 "[ . 1 . 2]" 1
65 1 75 ASP O 1 79 LYS H . . 2.200 2.119 1.733 2.316 0.116 17 0 "[ . 1 . 2]" 1
66 1 75 ASP O 1 79 LYS N . . 3.200 2.973 2.663 3.211 0.011 17 0 "[ . 1 . 2]" 1
67 1 77 ALA O 1 82 ALA H . . 2.200 2.050 1.926 2.257 0.057 19 0 "[ . 1 . 2]" 1
68 1 77 ALA O 1 82 ALA N . . 3.200 2.937 2.753 3.137 . 0 0 "[ . 1 . 2]" 1
69 1 83 ASP O 1 86 MET H . . 2.200 2.139 1.860 2.310 0.110 16 0 "[ . 1 . 2]" 1
70 1 83 ASP O 1 86 MET N . . 3.200 2.937 2.700 3.074 . 0 0 "[ . 1 . 2]" 1
71 1 83 ASP O 1 87 ALA H . . 2.200 1.994 1.670 2.226 0.026 18 0 "[ . 1 . 2]" 1
72 1 83 ASP O 1 87 ALA N . . 3.200 2.969 2.632 3.176 . 0 0 "[ . 1 . 2]" 1
73 1 84 GLU O 1 88 GLN H . . 2.200 1.944 1.725 2.281 0.081 4 0 "[ . 1 . 2]" 1
74 1 84 GLU O 1 88 GLN N . . 3.200 2.785 2.562 3.102 . 0 0 "[ . 1 . 2]" 1
75 1 85 THR O 1 89 GLN H . . 2.200 2.278 2.152 2.388 0.188 11 0 "[ . 1 . 2]" 1
76 1 85 THR O 1 89 GLN N . . 3.200 3.052 2.920 3.235 0.035 9 0 "[ . 1 . 2]" 1
77 1 86 MET O 1 90 LEU H . . 2.200 2.266 2.186 2.370 0.170 16 0 "[ . 1 . 2]" 1
78 1 86 MET O 1 90 LEU N . . 3.200 3.009 2.914 3.117 . 0 0 "[ . 1 . 2]" 1
79 1 87 ALA O 1 91 VAL H . . 2.200 1.796 1.619 1.971 . 0 0 "[ . 1 . 2]" 1
80 1 87 ALA O 1 91 VAL N . . 3.200 2.734 2.580 2.866 . 0 0 "[ . 1 . 2]" 1
81 1 90 LEU O 1 94 ILE H . . 2.200 2.004 1.805 2.191 . 0 0 "[ . 1 . 2]" 1
82 1 90 LEU O 1 94 ILE N . . 3.200 2.947 2.757 3.102 . 0 0 "[ . 1 . 2]" 1
83 1 91 VAL O 1 95 HIS H . . 2.200 2.029 1.846 2.286 0.086 10 0 "[ . 1 . 2]" 1
84 1 91 VAL O 1 95 HIS N . . 3.200 2.953 2.788 3.186 . 0 0 "[ . 1 . 2]" 1
85 1 92 ASP O 1 96 GLY H . . 2.200 2.251 2.102 2.313 0.113 1 0 "[ . 1 . 2]" 1
86 1 92 ASP O 1 96 GLY N . . 3.200 3.086 2.932 3.182 . 0 0 "[ . 1 . 2]" 1
87 1 93 ILE O 1 97 CYS H . . 2.200 1.791 1.634 2.154 . 0 0 "[ . 1 . 2]" 1
88 1 93 ILE O 1 97 CYS N . . 3.200 2.737 2.600 3.075 . 0 0 "[ . 1 . 2]" 1
89 1 94 ILE O 1 98 GLU H . . 2.200 2.180 1.938 2.290 0.090 4 0 "[ . 1 . 2]" 1
90 1 94 ILE O 1 98 GLU N . . 3.200 3.054 2.837 3.150 . 0 0 "[ . 1 . 2]" 1
91 1 95 HIS O 1 99 LYS H . . 2.200 2.346 2.272 2.409 0.209 4 0 "[ . 1 . 2]" 1
92 1 95 HIS O 1 99 LYS N . . 3.200 3.178 3.102 3.238 0.038 6 0 "[ . 1 . 2]" 1
93 1 96 GLY O 1 100 SER H . . 2.200 2.037 1.823 2.259 0.059 15 0 "[ . 1 . 2]" 1
94 1 96 GLY O 1 100 SER N . . 3.200 2.896 2.709 3.103 . 0 0 "[ . 1 . 2]" 1
95 1 106 ASP O 1 110 LYS H . . 2.200 2.236 2.091 2.327 0.127 14 0 "[ . 1 . 2]" 1
96 1 106 ASP O 1 110 LYS N . . 3.200 3.140 2.874 3.263 0.063 12 0 "[ . 1 . 2]" 1
97 1 109 MET O 1 113 ASP H . . 2.200 2.316 2.001 2.450 0.250 16 0 "[ . 1 . 2]" 1
98 1 109 MET O 1 113 ASP N . . 3.200 3.230 2.912 3.387 0.187 16 0 "[ . 1 . 2]" 1
99 1 110 LYS O 1 114 VAL H . . 2.200 2.199 2.029 2.368 0.168 14 0 "[ . 1 . 2]" 1
100 1 110 LYS O 1 114 VAL N . . 3.200 3.102 2.901 3.300 0.100 14 0 "[ . 1 . 2]" 1
101 1 111 THR O 1 115 ALA H . . 2.200 2.283 2.234 2.346 0.146 4 0 "[ . 1 . 2]" 1
102 1 111 THR O 1 115 ALA N . . 3.200 3.135 3.056 3.201 0.001 17 0 "[ . 1 . 2]" 1
103 1 112 ILE O 1 116 MET H . . 2.200 1.855 1.723 2.017 . 0 0 "[ . 1 . 2]" 1
104 1 112 ILE O 1 116 MET N . . 3.200 2.833 2.708 2.998 . 0 0 "[ . 1 . 2]" 1
105 1 113 ASP O 1 117 CYS H . . 2.500 2.530 2.424 2.685 0.185 7 0 "[ . 1 . 2]" 1
106 1 113 ASP O 1 117 CYS N . . 3.500 3.210 3.079 3.441 . 0 0 "[ . 1 . 2]" 1
107 1 114 VAL O 1 118 PHE H . . 2.200 2.306 2.157 2.501 0.301 7 0 "[ . 1 . 2]" 1
108 1 114 VAL O 1 118 PHE N . . 3.200 2.983 2.828 3.291 0.091 7 0 "[ . 1 . 2]" 1
109 1 115 ALA O 1 119 LYS H . . 2.200 2.345 2.226 2.477 0.277 5 0 "[ . 1 . 2]" 1
110 1 115 ALA O 1 119 LYS N . . 3.200 3.265 3.153 3.397 0.197 5 0 "[ . 1 . 2]" 1
111 1 116 MET O 1 120 LYS H . . 2.200 2.204 1.956 2.415 0.215 14 0 "[ . 1 . 2]" 1
112 1 116 MET O 1 120 LYS N . . 3.200 3.110 2.882 3.323 0.123 14 0 "[ . 1 . 2]" 1
113 1 117 CYS O 1 121 GLU H . . 2.200 2.199 1.958 2.329 0.129 14 0 "[ . 1 . 2]" 1
114 1 117 CYS O 1 121 GLU N . . 3.200 3.166 2.900 3.322 0.122 14 0 "[ . 1 . 2]" 1
115 1 118 PHE O 1 122 ILE H . . 2.200 1.837 1.626 2.149 . 0 0 "[ . 1 . 2]" 1
116 1 118 PHE O 1 122 ILE N . . 3.200 2.804 2.596 3.120 . 0 0 "[ . 1 . 2]" 1
117 1 119 LYS O 1 123 HIS H . . 2.200 2.063 1.887 2.265 0.065 19 0 "[ . 1 . 2]" 1
118 1 119 LYS O 1 123 HIS N . . 3.200 2.938 2.788 3.180 . 0 0 "[ . 1 . 2]" 1
119 1 120 LYS O 1 124 LYS H . . 2.200 2.219 2.071 2.312 0.112 2 0 "[ . 1 . 2]" 1
120 1 120 LYS O 1 124 LYS N . . 3.200 3.044 2.897 3.198 . 0 0 "[ . 1 . 2]" 1
121 1 121 GLU O 1 125 LEU H . . 2.200 2.026 1.728 2.259 0.059 9 0 "[ . 1 . 2]" 1
122 1 121 GLU O 1 125 LEU N . . 3.200 2.927 2.666 3.178 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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