NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632866 |
6mnl   |
30373 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6mnl
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 390
_Distance_constraint_stats_list.Viol_total 361.889
_Distance_constraint_stats_list.Viol_max 0.237
_Distance_constraint_stats_list.Viol_rms 0.0217
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0074
_Distance_constraint_stats_list.Viol_average_violations_only 0.0464
_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
2 17 LYS 1.613 0.130 8 0 "[ . 1 . 2]"
2 18 VAL 0.069 0.049 12 0 "[ . 1 . 2]"
2 19 SER 0.012 0.007 3 0 "[ . 1 . 2]"
2 20 GLU 0.224 0.107 13 0 "[ . 1 . 2]"
2 21 GLN 2.904 0.152 3 0 "[ . 1 . 2]"
2 22 LEU 0.069 0.049 12 0 "[ . 1 . 2]"
2 23 LYS 0.100 0.069 16 0 "[ . 1 . 2]"
2 24 CYS 1.026 0.107 13 0 "[ . 1 . 2]"
2 25 CYS 0.275 0.081 16 0 "[ . 1 . 2]"
2 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 27 GLY 0.146 0.069 16 0 "[ . 1 . 2]"
2 28 ILE 0.802 0.073 18 0 "[ . 1 . 2]"
2 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 30 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 31 GLU 0.295 0.237 6 0 "[ . 1 . 2]"
2 32 MET 0.000 0.000 . 0 "[ . 1 . 2]"
2 33 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 41 ALA 1.140 0.094 14 0 "[ . 1 . 2]"
2 44 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 45 TYR 1.140 0.094 14 0 "[ . 1 . 2]"
2 57 ASP 0.128 0.042 6 0 "[ . 1 . 2]"
2 58 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
2 62 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 64 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 67 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 68 MET 1.816 0.132 9 0 "[ . 1 . 2]"
2 69 SER 0.068 0.032 11 0 "[ . 1 . 2]"
2 70 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 71 ILE 0.132 0.045 7 0 "[ . 1 . 2]"
2 72 LYS 1.816 0.132 9 0 "[ . 1 . 2]"
2 73 SER 0.068 0.032 11 0 "[ . 1 . 2]"
2 74 LYS 1.103 0.079 19 0 "[ . 1 . 2]"
2 75 LEU 0.132 0.045 7 0 "[ . 1 . 2]"
2 76 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 77 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 78 ARG 1.103 0.079 19 0 "[ . 1 . 2]"
2 80 TYR 0.025 0.016 4 0 "[ . 1 . 2]"
2 82 ASP 1.818 0.124 13 0 "[ . 1 . 2]"
2 83 ALA 0.001 0.001 14 0 "[ . 1 . 2]"
2 84 GLN 0.024 0.023 18 0 "[ . 1 . 2]"
2 85 GLU 0.150 0.037 16 0 "[ . 1 . 2]"
2 86 PHE 2.017 0.124 13 0 "[ . 1 . 2]"
2 87 GLY 0.006 0.005 2 0 "[ . 1 . 2]"
2 88 ALA 0.111 0.049 17 0 "[ . 1 . 2]"
2 89 ASP 2.007 0.161 17 0 "[ . 1 . 2]"
2 90 VAL 2.260 0.112 19 0 "[ . 1 . 2]"
2 91 ARG 0.005 0.005 2 0 "[ . 1 . 2]"
2 92 LEU 0.117 0.049 17 0 "[ . 1 . 2]"
2 93 MET 2.021 0.161 17 0 "[ . 1 . 2]"
2 94 PHE 2.977 0.112 19 0 "[ . 1 . 2]"
2 95 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 96 ASN 0.410 0.059 3 0 "[ . 1 . 2]"
2 97 CYS 0.189 0.045 18 0 "[ . 1 . 2]"
2 98 TYR 0.936 0.096 16 0 "[ . 1 . 2]"
2 99 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 100 TYR 0.508 0.059 3 0 "[ . 1 . 2]"
2 101 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
2 105 HIS 0.168 0.060 11 0 "[ . 1 . 2]"
2 106 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 107 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 108 VAL 0.020 0.016 15 0 "[ . 1 . 2]"
2 109 ALA 0.725 0.094 19 0 "[ . 1 . 2]"
2 110 MET 0.207 0.050 17 0 "[ . 1 . 2]"
2 111 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 112 ARG 0.407 0.061 12 0 "[ . 1 . 2]"
2 113 LYS 0.561 0.094 19 0 "[ . 1 . 2]"
2 114 LEU 0.207 0.050 17 0 "[ . 1 . 2]"
2 115 GLN 0.021 0.011 9 0 "[ . 1 . 2]"
2 116 ASP 0.438 0.061 12 0 "[ . 1 . 2]"
2 117 VAL 0.004 0.004 19 0 "[ . 1 . 2]"
2 118 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 119 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 120 MET 0.233 0.072 9 0 "[ . 1 . 2]"
2 121 ARG 0.237 0.237 6 0 "[ . 1 . 2]"
2 122 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 123 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 124 LYS 0.182 0.072 9 0 "[ . 1 . 2]"
2 126 PRO 1.016 0.152 3 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 2 17 LYS O 2 21 GLN H 1.800 . 2.300 2.320 1.988 2.430 0.130 8 0 "[ . 1 . 2]" 1
2 2 17 LYS O 2 21 GLN N 2.800 2.300 3.300 3.283 2.952 3.382 0.082 8 0 "[ . 1 . 2]" 1
3 2 18 VAL O 2 22 LEU H 1.800 . 2.300 2.070 1.932 2.349 0.049 12 0 "[ . 1 . 2]" 1
4 2 18 VAL O 2 22 LEU N 2.800 2.300 3.300 3.041 2.915 3.291 . 0 0 "[ . 1 . 2]" 1
5 2 19 SER O 2 23 LYS H 1.800 . 2.400 2.145 1.971 2.407 0.007 3 0 "[ . 1 . 2]" 1
6 2 19 SER O 2 23 LYS N 2.800 2.300 3.300 3.039 2.858 3.268 . 0 0 "[ . 1 . 2]" 1
7 2 20 GLU O 2 24 CYS H 1.800 . 2.400 2.205 1.961 2.507 0.107 13 0 "[ . 1 . 2]" 1
8 2 20 GLU O 2 24 CYS N 2.800 2.300 3.300 3.047 2.819 3.310 0.010 12 0 "[ . 1 . 2]" 1
9 2 21 GLN HE21 2 126 PRO O 2.000 . 2.700 2.737 2.551 2.852 0.152 3 0 "[ . 1 . 2]" 1
10 2 21 GLN O 2 25 CYS H 1.800 . 2.300 2.268 2.160 2.381 0.081 16 0 "[ . 1 . 2]" 1
11 2 21 GLN O 2 25 CYS N 2.800 2.300 3.300 3.143 3.056 3.270 . 0 0 "[ . 1 . 2]" 1
12 2 22 LEU O 2 26 SER H 1.800 . 2.300 2.104 1.864 2.295 . 0 0 "[ . 1 . 2]" 1
13 2 22 LEU O 2 26 SER N 2.800 2.300 3.300 2.962 2.752 3.130 . 0 0 "[ . 1 . 2]" 1
14 2 23 LYS O 2 27 GLY H 1.800 . 2.400 2.215 1.963 2.469 0.069 16 0 "[ . 1 . 2]" 1
15 2 23 LYS O 2 27 GLY N 2.800 2.300 3.400 3.140 2.903 3.378 . 0 0 "[ . 1 . 2]" 1
16 2 24 CYS O 2 28 ILE H 1.800 . 2.300 2.336 2.248 2.373 0.073 18 0 "[ . 1 . 2]" 1
17 2 24 CYS O 2 28 ILE N 2.800 2.300 3.300 3.148 3.058 3.231 . 0 0 "[ . 1 . 2]" 1
18 2 25 CYS O 2 29 LEU H 1.800 . 2.300 2.192 2.130 2.248 . 0 0 "[ . 1 . 2]" 1
19 2 25 CYS O 2 29 LEU N 2.800 2.300 3.300 3.139 3.082 3.180 . 0 0 "[ . 1 . 2]" 1
20 2 26 SER O 2 30 LYS H 1.800 . 2.300 1.895 1.822 1.974 . 0 0 "[ . 1 . 2]" 1
21 2 26 SER O 2 30 LYS N 2.800 2.300 3.300 2.860 2.776 2.926 . 0 0 "[ . 1 . 2]" 1
22 2 27 GLY O 2 31 GLU H 1.900 . 2.500 2.276 2.074 2.526 0.026 14 0 "[ . 1 . 2]" 1
23 2 27 GLY O 2 31 GLU N 2.800 2.300 3.400 3.106 2.954 3.409 0.009 14 0 "[ . 1 . 2]" 1
24 2 28 ILE O 2 32 MET H 1.800 . 2.400 1.933 1.797 2.038 . 0 0 "[ . 1 . 2]" 1
25 2 28 ILE O 2 32 MET N 2.800 2.300 3.300 2.849 2.720 2.949 . 0 0 "[ . 1 . 2]" 1
26 2 29 LEU O 2 33 PHE H 1.800 . 2.300 2.145 2.012 2.234 . 0 0 "[ . 1 . 2]" 1
27 2 29 LEU O 2 33 PHE N 2.800 2.300 3.300 2.918 2.809 3.019 . 0 0 "[ . 1 . 2]" 1
28 2 31 GLU OE2 2 121 ARG NH2 2.800 2.300 3.500 2.825 2.648 3.737 0.237 6 0 "[ . 1 . 2]" 1
29 2 33 PHE O 2 45 TYR HH 2.000 . 2.700 2.379 2.161 2.691 . 0 0 "[ . 1 . 2]" 1
30 2 41 ALA O 2 45 TYR H 1.800 . 2.300 2.357 2.316 2.394 0.094 14 0 "[ . 1 . 2]" 1
31 2 41 ALA O 2 45 TYR N 2.800 2.300 3.300 3.169 3.126 3.219 . 0 0 "[ . 1 . 2]" 1
32 2 44 PHE O 2 68 MET H 1.800 . 2.300 2.106 1.922 2.296 . 0 0 "[ . 1 . 2]" 1
33 2 44 PHE O 2 68 MET N 2.800 2.300 3.300 3.040 2.871 3.223 . 0 0 "[ . 1 . 2]" 1
34 2 45 TYR O 2 69 SER N 2.800 2.300 3.600 3.121 2.924 3.548 . 0 0 "[ . 1 . 2]" 1
35 2 57 ASP OD2 2 100 TYR HH 1.800 . 2.500 1.832 1.574 2.542 0.042 6 0 "[ . 1 . 2]" 1
36 2 57 ASP OD2 2 100 TYR OH 2.800 2.300 3.500 2.729 2.534 3.309 . 0 0 "[ . 1 . 2]" 1
37 2 58 TYR O 2 62 ILE H 1.800 . 2.300 1.895 1.765 2.074 . 0 0 "[ . 1 . 2]" 1
38 2 58 TYR O 2 62 ILE N 2.800 2.300 3.300 2.758 2.635 2.888 . 0 0 "[ . 1 . 2]" 1
39 2 64 HIS O 2 96 ASN HD22 2.000 . 2.700 2.243 1.977 2.668 . 0 0 "[ . 1 . 2]" 1
40 2 67 ASP O 2 71 ILE H 1.800 . 2.300 2.025 1.891 2.250 . 0 0 "[ . 1 . 2]" 1
41 2 67 ASP O 2 71 ILE N 2.800 2.300 3.300 3.000 2.870 3.220 . 0 0 "[ . 1 . 2]" 1
42 2 67 ASP OD2 2 70 THR HG1 2.000 . 2.700 2.004 1.654 2.437 . 0 0 "[ . 1 . 2]" 1
43 2 68 MET O 2 72 LYS H 1.800 . 2.600 2.471 2.326 2.546 . 0 0 "[ . 1 . 2]" 1
44 2 68 MET O 2 72 LYS N 2.800 2.300 3.300 3.388 3.250 3.432 0.132 9 0 "[ . 1 . 2]" 1
45 2 69 SER O 2 73 SER H 1.800 . 2.300 2.181 2.059 2.332 0.032 11 0 "[ . 1 . 2]" 1
46 2 69 SER O 2 73 SER N 2.800 2.300 3.300 3.114 3.007 3.244 . 0 0 "[ . 1 . 2]" 1
47 2 70 THR O 2 74 LYS H 1.800 . 2.400 2.136 1.950 2.224 . 0 0 "[ . 1 . 2]" 1
48 2 70 THR O 2 74 LYS N 2.800 2.300 3.300 3.089 2.908 3.169 . 0 0 "[ . 1 . 2]" 1
49 2 71 ILE O 2 75 LEU H 1.800 . 2.300 2.225 1.981 2.345 0.045 7 0 "[ . 1 . 2]" 1
50 2 71 ILE O 2 75 LEU N 2.800 2.300 3.300 3.120 2.919 3.224 . 0 0 "[ . 1 . 2]" 1
51 2 72 LYS O 2 76 GLU H 1.800 . 2.300 1.841 1.781 1.931 . 0 0 "[ . 1 . 2]" 1
52 2 72 LYS O 2 76 GLU N 2.800 2.300 3.300 2.774 2.712 2.856 . 0 0 "[ . 1 . 2]" 1
53 2 73 SER O 2 77 ALA H 1.800 . 2.300 2.143 1.964 2.275 . 0 0 "[ . 1 . 2]" 1
54 2 73 SER O 2 77 ALA N 2.800 2.300 3.300 2.975 2.808 3.107 . 0 0 "[ . 1 . 2]" 1
55 2 74 LYS O 2 78 ARG H 1.800 . 2.300 2.355 2.333 2.379 0.079 19 0 "[ . 1 . 2]" 1
56 2 74 LYS O 2 78 ARG N 2.800 2.300 3.300 2.917 2.849 2.973 . 0 0 "[ . 1 . 2]" 1
57 2 80 TYR OH 2 89 ASP OD2 3.000 2.500 3.600 3.106 2.633 3.616 0.016 4 0 "[ . 1 . 2]" 1
58 2 82 ASP O 2 86 PHE H 1.800 . 2.500 2.568 2.538 2.624 0.124 13 0 "[ . 1 . 2]" 1
59 2 82 ASP O 2 86 PHE N 2.800 2.300 3.500 3.517 3.460 3.589 0.089 13 0 "[ . 1 . 2]" 1
60 2 83 ALA O 2 87 GLY H 1.800 . 2.300 2.156 2.054 2.301 0.001 14 0 "[ . 1 . 2]" 1
61 2 83 ALA O 2 87 GLY N 2.800 2.300 3.300 3.126 3.027 3.260 . 0 0 "[ . 1 . 2]" 1
62 2 84 GLN O 2 88 ALA H 1.800 . 2.500 2.332 2.089 2.523 0.023 18 0 "[ . 1 . 2]" 1
63 2 84 GLN O 2 88 ALA N 2.800 2.300 3.300 3.153 2.964 3.301 0.001 1 0 "[ . 1 . 2]" 1
64 2 85 GLU O 2 89 ASP H 1.800 . 2.400 2.307 2.122 2.408 0.008 17 0 "[ . 1 . 2]" 1
65 2 85 GLU O 2 89 ASP N 2.800 2.300 3.300 3.247 3.036 3.337 0.037 16 0 "[ . 1 . 2]" 1
66 2 86 PHE O 2 90 VAL H 1.800 . 2.300 2.267 2.150 2.359 0.059 9 0 "[ . 1 . 2]" 1
67 2 86 PHE O 2 90 VAL N 2.800 2.300 3.300 3.212 3.055 3.312 0.012 2 0 "[ . 1 . 2]" 1
68 2 87 GLY O 2 91 ARG H 1.900 . 2.500 2.277 2.103 2.505 0.005 2 0 "[ . 1 . 2]" 1
69 2 87 GLY O 2 91 ARG N 2.800 2.300 3.400 3.134 2.982 3.363 . 0 0 "[ . 1 . 2]" 1
70 2 88 ALA O 2 92 LEU H 1.800 . 2.400 2.199 1.902 2.449 0.049 17 0 "[ . 1 . 2]" 1
71 2 88 ALA O 2 92 LEU N 2.800 2.300 3.300 2.911 2.763 3.111 . 0 0 "[ . 1 . 2]" 1
72 2 89 ASP O 2 93 MET H 1.800 . 2.500 2.572 2.526 2.661 0.161 17 0 "[ . 1 . 2]" 1
73 2 89 ASP O 2 93 MET N 2.800 2.500 3.500 3.517 3.475 3.573 0.073 17 0 "[ . 1 . 2]" 1
74 2 90 VAL O 2 94 PHE H 1.800 . 2.300 2.376 2.338 2.412 0.112 19 0 "[ . 1 . 2]" 1
75 2 90 VAL O 2 94 PHE N 2.800 2.300 3.300 3.327 3.292 3.364 0.064 2 0 "[ . 1 . 2]" 1
76 2 91 ARG O 2 95 SER H 1.800 . 2.300 1.921 1.784 2.066 . 0 0 "[ . 1 . 2]" 1
77 2 91 ARG O 2 95 SER N 2.800 2.300 3.300 2.771 2.676 2.887 . 0 0 "[ . 1 . 2]" 1
78 2 92 LEU O 2 96 ASN H 1.800 . 2.300 2.189 1.888 2.314 0.014 9 0 "[ . 1 . 2]" 1
79 2 92 LEU O 2 96 ASN N 2.800 2.300 3.300 2.891 2.761 2.991 . 0 0 "[ . 1 . 2]" 1
80 2 93 MET O 2 97 CYS H 1.900 . 2.700 2.658 2.532 2.745 0.045 18 0 "[ . 1 . 2]" 1
81 2 93 MET O 2 97 CYS N 2.900 2.700 3.700 3.589 3.475 3.675 . 0 0 "[ . 1 . 2]" 1
82 2 94 PHE O 2 98 TYR H 1.800 . 2.600 2.639 2.531 2.696 0.096 16 0 "[ . 1 . 2]" 1
83 2 94 PHE O 2 98 TYR N 2.800 2.600 3.600 3.482 3.360 3.592 . 0 0 "[ . 1 . 2]" 1
84 2 95 SER O 2 99 LYS H 1.900 . 2.700 2.141 1.893 2.333 . 0 0 "[ . 1 . 2]" 1
85 2 95 SER O 2 99 LYS N 2.800 2.300 3.300 3.038 2.834 3.228 . 0 0 "[ . 1 . 2]" 1
86 2 96 ASN O 2 100 TYR H 1.800 . 2.400 2.396 2.247 2.459 0.059 3 0 "[ . 1 . 2]" 1
87 2 96 ASN O 2 100 TYR N 2.800 2.300 3.400 3.244 3.150 3.344 . 0 0 "[ . 1 . 2]" 1
88 2 97 CYS O 2 101 ASN H 1.800 . 2.500 2.092 1.890 2.331 . 0 0 "[ . 1 . 2]" 1
89 2 97 CYS O 2 101 ASN N 2.800 2.300 3.400 2.798 2.688 2.890 . 0 0 "[ . 1 . 2]" 1
90 2 98 TYR OH 2 115 GLN OE1 2.800 2.300 3.500 3.060 2.733 3.511 0.011 9 0 "[ . 1 . 2]" 1
91 2 105 HIS O 2 109 ALA H 1.800 . 2.400 2.206 2.019 2.454 0.054 5 0 "[ . 1 . 2]" 1
92 2 105 HIS O 2 109 ALA N 2.800 2.300 3.300 3.086 2.895 3.360 0.060 11 0 "[ . 1 . 2]" 1
93 2 106 GLU O 2 110 MET H 1.800 . 2.300 1.924 1.768 2.263 . 0 0 "[ . 1 . 2]" 1
94 2 106 GLU O 2 110 MET N 2.800 2.300 3.300 2.855 2.728 3.163 . 0 0 "[ . 1 . 2]" 1
95 2 107 VAL O 2 111 ALA H 1.800 . 2.300 1.898 1.780 2.022 . 0 0 "[ . 1 . 2]" 1
96 2 107 VAL O 2 111 ALA N 2.800 2.300 3.300 2.780 2.709 2.857 . 0 0 "[ . 1 . 2]" 1
97 2 108 VAL O 2 112 ARG H 1.800 . 2.300 2.177 1.952 2.316 0.016 15 0 "[ . 1 . 2]" 1
98 2 108 VAL O 2 112 ARG N 2.800 2.300 3.300 2.905 2.712 3.027 . 0 0 "[ . 1 . 2]" 1
99 2 109 ALA O 2 113 LYS H 1.900 . 2.700 2.671 2.438 2.794 0.094 19 0 "[ . 1 . 2]" 1
100 2 109 ALA O 2 113 LYS N 2.900 2.700 3.700 3.571 3.365 3.693 . 0 0 "[ . 1 . 2]" 1
101 2 110 MET O 2 114 LEU H 1.800 . 2.300 2.257 2.103 2.350 0.050 17 0 "[ . 1 . 2]" 1
102 2 110 MET O 2 114 LEU N 2.800 2.300 3.300 3.165 3.036 3.273 . 0 0 "[ . 1 . 2]" 1
103 2 111 ALA O 2 115 GLN H 1.800 . 2.400 1.743 1.661 1.859 . 0 0 "[ . 1 . 2]" 1
104 2 111 ALA O 2 115 GLN N 2.800 2.300 3.400 2.703 2.625 2.796 . 0 0 "[ . 1 . 2]" 1
105 2 112 ARG O 2 116 ASP H 1.800 . 2.600 2.512 2.286 2.639 0.039 4 0 "[ . 1 . 2]" 1
106 2 112 ARG O 2 116 ASP N 2.800 2.300 3.300 3.261 3.084 3.361 0.061 12 0 "[ . 1 . 2]" 1
107 2 113 LYS O 2 117 VAL H 1.800 . 2.400 2.183 1.949 2.404 0.004 19 0 "[ . 1 . 2]" 1
108 2 113 LYS O 2 117 VAL N 2.800 2.300 3.400 3.153 2.928 3.373 . 0 0 "[ . 1 . 2]" 1
109 2 114 LEU O 2 118 PHE H 1.800 . 2.300 1.854 1.762 2.032 . 0 0 "[ . 1 . 2]" 1
110 2 114 LEU O 2 118 PHE N 2.800 2.300 3.300 2.811 2.719 2.985 . 0 0 "[ . 1 . 2]" 1
111 2 115 GLN O 2 119 GLU H 1.800 . 2.300 1.994 1.870 2.234 . 0 0 "[ . 1 . 2]" 1
112 2 115 GLN O 2 119 GLU N 2.800 2.300 3.300 2.817 2.709 3.031 . 0 0 "[ . 1 . 2]" 1
113 2 116 ASP O 2 120 MET H 1.800 . 2.400 2.206 2.027 2.397 . 0 0 "[ . 1 . 2]" 1
114 2 116 ASP O 2 120 MET N 2.800 2.300 3.300 3.161 3.003 3.337 0.037 3 0 "[ . 1 . 2]" 1
115 2 117 VAL O 2 121 ARG H 1.800 . 2.300 1.995 1.837 2.218 . 0 0 "[ . 1 . 2]" 1
116 2 117 VAL O 2 121 ARG N 2.800 2.300 3.300 2.893 2.778 3.102 . 0 0 "[ . 1 . 2]" 1
117 2 118 PHE O 2 122 PHE H 1.800 . 2.300 1.889 1.749 2.038 . 0 0 "[ . 1 . 2]" 1
118 2 118 PHE O 2 122 PHE N 2.800 2.300 3.300 2.784 2.683 2.894 . 0 0 "[ . 1 . 2]" 1
119 2 119 GLU O 2 123 ALA H 1.800 . 2.400 2.022 1.709 2.398 . 0 0 "[ . 1 . 2]" 1
120 2 119 GLU O 2 123 ALA N 2.800 2.300 3.300 2.782 2.608 3.101 . 0 0 "[ . 1 . 2]" 1
121 2 120 MET O 2 124 LYS H 2.000 . 2.900 2.663 2.194 2.968 0.068 13 0 "[ . 1 . 2]" 1
122 2 120 MET O 2 124 LYS N 2.800 2.300 3.700 3.415 2.991 3.772 0.072 9 0 "[ . 1 . 2]" 1
stop_
save_
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