NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614199 |
5u5s   |
30206 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5u5s
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 130
_Distance_constraint_stats_list.Viol_count 398
_Distance_constraint_stats_list.Viol_total 313.466
_Distance_constraint_stats_list.Viol_max 0.186
_Distance_constraint_stats_list.Viol_rms 0.0196
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0394
_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 4 SER 0.207 0.186 9 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLN 0.024 0.024 1 0 "[ . 1 . 2]"
1 7 LEU 0.134 0.097 13 0 "[ . 1 . 2]"
1 8 LYS 0.292 0.186 9 0 "[ . 1 . 2]"
1 9 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.024 0.024 1 0 "[ . 1 . 2]"
1 11 ASN 0.134 0.097 13 0 "[ . 1 . 2]"
1 12 GLY 0.165 0.042 2 0 "[ . 1 . 2]"
1 13 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LEU 0.003 0.003 2 0 "[ . 1 . 2]"
1 15 LYS 0.901 0.083 11 0 "[ . 1 . 2]"
1 16 GLU 0.231 0.150 1 0 "[ . 1 . 2]"
1 17 LEU 0.542 0.050 19 0 "[ . 1 . 2]"
1 18 LEU 0.003 0.003 2 0 "[ . 1 . 2]"
1 19 SER 0.966 0.083 11 0 "[ . 1 . 2]"
1 22 HIS 0.324 0.150 1 0 "[ . 1 . 2]"
1 23 ALA 0.419 0.049 9 0 "[ . 1 . 2]"
1 25 TYR 0.174 0.033 8 0 "[ . 1 . 2]"
1 26 ALA 2.604 0.167 9 0 "[ . 1 . 2]"
1 27 TRP 0.354 0.049 9 0 "[ . 1 . 2]"
1 29 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 TYR 3.531 0.167 9 0 "[ . 1 . 2]"
1 34 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ASP 0.090 0.045 1 0 "[ . 1 . 2]"
1 43 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ILE 0.090 0.045 1 0 "[ . 1 . 2]"
1 47 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 HIS 0.616 0.090 14 0 "[ . 1 . 2]"
1 52 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 SER 0.385 0.061 10 0 "[ . 1 . 2]"
1 55 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 ARG 0.122 0.034 17 0 "[ . 1 . 2]"
1 59 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 ASN 0.122 0.034 17 0 "[ . 1 . 2]"
1 64 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 TYR 0.305 0.115 8 0 "[ . 1 . 2]"
1 66 ARG 0.068 0.068 12 0 "[ . 1 . 2]"
1 67 ASP 0.801 0.050 12 0 "[ . 1 . 2]"
1 68 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 GLN 0.061 0.061 5 0 "[ . 1 . 2]"
1 70 GLU 0.369 0.068 12 0 "[ . 1 . 2]"
1 71 PHE 0.801 0.050 12 0 "[ . 1 . 2]"
1 72 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 ALA 0.728 0.070 5 0 "[ . 1 . 2]"
1 74 ASP 1.075 0.115 8 0 "[ . 1 . 2]"
1 75 VAL 0.480 0.057 1 0 "[ . 1 . 2]"
1 76 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 LEU 0.728 0.070 5 0 "[ . 1 . 2]"
1 78 MET 1.436 0.095 10 0 "[ . 1 . 2]"
1 79 PHE 1.979 0.095 13 0 "[ . 1 . 2]"
1 80 SER 0.458 0.092 17 0 "[ . 1 . 2]"
1 81 ASN 0.617 0.090 14 0 "[ . 1 . 2]"
1 82 CYS 1.023 0.095 10 0 "[ . 1 . 2]"
1 83 TYR 1.499 0.095 13 0 "[ . 1 . 2]"
1 84 LYS 0.458 0.092 17 0 "[ . 1 . 2]"
1 85 TYR 0.001 0.001 1 0 "[ . 1 . 2]"
1 86 ASN 0.055 0.037 19 0 "[ . 1 . 2]"
1 91 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 VAL 0.030 0.030 12 0 "[ . 1 . 2]"
1 93 VAL 0.015 0.011 8 0 "[ . 1 . 2]"
1 94 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 96 ALA 0.030 0.030 12 0 "[ . 1 . 2]"
1 97 ARG 0.107 0.032 5 0 "[ . 1 . 2]"
1 98 LYS 2.278 0.132 15 0 "[ . 1 . 2]"
1 99 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 ASP 0.131 0.032 5 0 "[ . 1 . 2]"
1 102 VAL 2.278 0.132 15 0 "[ . 1 . 2]"
1 103 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 104 GLU 0.015 0.015 12 0 "[ . 1 . 2]"
1 105 PHE 0.129 0.047 6 0 "[ . 1 . 2]"
1 106 ARG 0.385 0.082 6 0 "[ . 1 . 2]"
1 107 TYR 0.061 0.061 5 0 "[ . 1 . 2]"
1 108 ALA 0.015 0.015 12 0 "[ . 1 . 2]"
1 109 LYS 0.090 0.047 6 0 "[ . 1 . 2]"
1 110 MET 0.385 0.082 6 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 4 SER O 1 8 LYS H 1.800 . 2.300 1.818 1.695 2.486 0.186 9 0 "[ . 1 . 2]" 1
2 1 4 SER O 1 8 LYS N 2.800 2.300 3.300 2.708 2.627 3.321 0.021 9 0 "[ . 1 . 2]" 1
3 1 5 GLU O 1 9 HIS H 1.800 . 2.300 2.016 1.877 2.192 . 0 0 "[ . 1 . 2]" 1
4 1 5 GLU O 1 9 HIS N 2.800 2.300 3.300 2.908 2.760 3.083 . 0 0 "[ . 1 . 2]" 1
5 1 6 GLN O 1 10 CYS H 1.800 . 2.300 2.036 1.851 2.324 0.024 1 0 "[ . 1 . 2]" 1
6 1 6 GLN O 1 10 CYS N 2.800 2.300 3.300 2.893 2.748 3.163 . 0 0 "[ . 1 . 2]" 1
7 1 7 LEU O 1 11 ASN H 1.800 . 2.300 2.200 1.952 2.397 0.097 13 0 "[ . 1 . 2]" 1
8 1 7 LEU O 1 11 ASN N 2.800 2.300 3.300 3.026 2.813 3.290 . 0 0 "[ . 1 . 2]" 1
9 1 8 LYS O 1 12 GLY H 1.800 . 2.300 2.249 1.997 2.332 0.032 2 0 "[ . 1 . 2]" 1
10 1 8 LYS O 1 12 GLY N 2.800 2.300 3.300 3.114 2.893 3.189 . 0 0 "[ . 1 . 2]" 1
11 1 9 HIS O 1 13 ILE H 1.800 . 2.300 2.028 1.875 2.173 . 0 0 "[ . 1 . 2]" 1
12 1 9 HIS O 1 13 ILE N 2.800 2.300 3.300 2.977 2.824 3.118 . 0 0 "[ . 1 . 2]" 1
13 1 10 CYS O 1 14 LEU H 1.800 . 2.300 2.091 1.859 2.298 . 0 0 "[ . 1 . 2]" 1
14 1 10 CYS O 1 14 LEU N 2.800 2.300 3.300 3.047 2.833 3.217 . 0 0 "[ . 1 . 2]" 1
15 1 11 ASN O 1 15 LYS H 1.800 . 2.300 2.087 1.955 2.237 . 0 0 "[ . 1 . 2]" 1
16 1 11 ASN O 1 15 LYS N 2.800 2.300 3.300 2.997 2.874 3.104 . 0 0 "[ . 1 . 2]" 1
17 1 12 GLY O 1 16 GLU H 1.800 . 2.300 2.213 2.099 2.342 0.042 2 0 "[ . 1 . 2]" 1
18 1 12 GLY O 1 16 GLU N 2.800 2.300 3.300 3.029 2.920 3.220 . 0 0 "[ . 1 . 2]" 1
19 1 13 ILE O 1 17 LEU H 1.800 . 2.300 2.102 1.973 2.283 . 0 0 "[ . 1 . 2]" 1
20 1 13 ILE O 1 17 LEU N 2.800 2.300 3.300 3.065 2.941 3.239 . 0 0 "[ . 1 . 2]" 1
21 1 14 LEU O 1 18 LEU H 1.800 . 2.300 2.183 2.060 2.303 0.003 2 0 "[ . 1 . 2]" 1
22 1 14 LEU O 1 18 LEU N 2.800 2.300 3.300 2.946 2.861 3.068 . 0 0 "[ . 1 . 2]" 1
23 1 15 LYS O 1 19 SER H 1.800 . 2.300 2.345 2.313 2.383 0.083 11 0 "[ . 1 . 2]" 1
24 1 15 LYS O 1 19 SER N 2.800 2.300 3.300 2.821 2.741 2.889 . 0 0 "[ . 1 . 2]" 1
25 1 16 GLU OE2 1 22 HIS NE2 2.800 2.300 3.400 2.856 2.681 3.550 0.150 1 0 "[ . 1 . 2]" 1
26 1 17 LEU O 1 30 TYR OH 2.800 2.300 3.400 3.422 3.345 3.450 0.050 19 0 "[ . 1 . 2]" 1
27 1 19 SER O 1 23 ALA H 1.800 . 2.300 2.242 2.132 2.338 0.038 11 0 "[ . 1 . 2]" 1
28 1 19 SER O 1 23 ALA N 2.800 2.300 3.300 3.008 2.893 3.130 . 0 0 "[ . 1 . 2]" 1
29 1 22 HIS ND1 1 25 TYR OH 2.800 2.300 3.400 3.308 3.105 3.433 0.033 8 0 "[ . 1 . 2]" 1
30 1 22 HIS O 1 25 TYR N 2.800 2.300 3.300 2.758 2.718 2.811 . 0 0 "[ . 1 . 2]" 1
31 1 22 HIS O 1 26 ALA N 2.800 2.300 3.300 2.763 2.717 2.803 . 0 0 "[ . 1 . 2]" 1
32 1 23 ALA O 1 27 TRP H 1.800 . 2.300 2.309 2.131 2.349 0.049 9 0 "[ . 1 . 2]" 1
33 1 23 ALA O 1 27 TRP N 2.800 2.300 3.300 3.130 2.974 3.189 . 0 0 "[ . 1 . 2]" 1
34 1 26 ALA O 1 30 TYR H 1.800 . 2.500 2.630 2.591 2.667 0.167 9 0 "[ . 1 . 2]" 1
35 1 26 ALA O 1 30 TYR N 2.800 2.300 3.500 3.334 3.295 3.383 . 0 0 "[ . 1 . 2]" 1
36 1 29 PHE O 1 53 LEU H 1.800 . 2.400 1.926 1.855 2.041 . 0 0 "[ . 1 . 2]" 1
37 1 29 PHE O 1 53 LEU N 2.800 2.300 3.400 2.863 2.777 2.962 . 0 0 "[ . 1 . 2]" 1
38 1 30 TYR O 1 54 SER H 1.800 . 2.400 2.406 2.283 2.461 0.061 10 0 "[ . 1 . 2]" 1
39 1 30 TYR O 1 54 SER N 2.800 2.300 3.400 3.267 3.163 3.326 . 0 0 "[ . 1 . 2]" 1
40 1 34 ASP O 1 38 LEU H 2.000 . 2.500 1.907 1.765 2.201 . 0 0 "[ . 1 . 2]" 1
41 1 34 ASP O 1 38 LEU N 3.000 2.500 3.500 2.732 2.636 2.954 . 0 0 "[ . 1 . 2]" 1
42 1 42 ASP O 1 46 ILE H 1.800 . 2.500 2.344 2.102 2.545 0.045 1 0 "[ . 1 . 2]" 1
43 1 42 ASP O 1 46 ILE N 2.800 2.300 3.500 3.259 3.061 3.479 . 0 0 "[ . 1 . 2]" 1
44 1 43 TYR O 1 47 ILE H 1.800 . 2.400 2.007 1.890 2.157 . 0 0 "[ . 1 . 2]" 1
45 1 43 TYR O 1 47 ILE N 2.800 2.300 3.400 2.941 2.837 3.087 . 0 0 "[ . 1 . 2]" 1
46 1 49 HIS O 1 81 ASN ND2 2.800 2.300 3.300 3.211 2.615 3.390 0.090 14 0 "[ . 1 . 2]" 1
47 1 52 ASP O 1 56 VAL H 1.800 . 2.300 1.921 1.818 2.009 . 0 0 "[ . 1 . 2]" 1
48 1 52 ASP O 1 56 VAL N 2.800 2.300 3.300 2.852 2.750 2.943 . 0 0 "[ . 1 . 2]" 1
49 1 53 LEU O 1 57 LYS H 1.800 . 2.300 1.964 1.886 2.134 . 0 0 "[ . 1 . 2]" 1
50 1 53 LEU O 1 57 LYS N 2.800 2.300 3.300 2.917 2.847 3.072 . 0 0 "[ . 1 . 2]" 1
51 1 54 SER O 1 58 ARG H 1.800 . 2.300 1.995 1.852 2.166 . 0 0 "[ . 1 . 2]" 1
52 1 54 SER O 1 58 ARG N 2.800 2.300 3.300 2.881 2.754 3.021 . 0 0 "[ . 1 . 2]" 1
53 1 55 THR O 1 59 LYS H 1.800 . 2.300 1.869 1.814 1.998 . 0 0 "[ . 1 . 2]" 1
54 1 55 THR O 1 59 LYS N 2.800 2.300 3.300 2.830 2.773 2.944 . 0 0 "[ . 1 . 2]" 1
55 1 56 VAL O 1 60 MET H 1.800 . 2.300 1.919 1.855 2.036 . 0 0 "[ . 1 . 2]" 1
56 1 56 VAL O 1 60 MET N 2.800 2.300 3.300 2.805 2.752 2.889 . 0 0 "[ . 1 . 2]" 1
57 1 57 LYS O 1 61 GLU H 1.800 . 2.300 1.790 1.711 1.849 . 0 0 "[ . 1 . 2]" 1
58 1 57 LYS O 1 61 GLU N 2.800 2.300 3.300 2.673 2.610 2.761 . 0 0 "[ . 1 . 2]" 1
59 1 58 ARG O 1 62 ASN H 1.800 . 2.300 2.253 2.149 2.334 0.034 17 0 "[ . 1 . 2]" 1
60 1 58 ARG O 1 62 ASN N 2.800 2.300 3.300 3.067 2.950 3.152 . 0 0 "[ . 1 . 2]" 1
61 1 59 LYS NZ 1 74 ASP OD2 2.800 2.300 3.400 2.732 2.616 3.088 . 0 0 "[ . 1 . 2]" 1
62 1 59 LYS O 1 64 ASP H 1.800 . 2.300 2.118 1.997 2.240 . 0 0 "[ . 1 . 2]" 1
63 1 59 LYS O 1 64 ASP N 2.800 2.300 3.300 3.066 2.937 3.192 . 0 0 "[ . 1 . 2]" 1
64 1 65 TYR OH 1 74 ASP OD2 2.800 2.300 3.300 3.068 2.622 3.415 0.115 8 0 "[ . 1 . 2]" 1
65 1 66 ARG N 1 70 GLU OE1 2.800 2.300 3.300 2.717 2.586 3.368 0.068 12 0 "[ . 1 . 2]" 1
66 1 67 ASP O 1 71 PHE H 1.800 . 2.400 2.421 2.398 2.450 0.050 12 0 "[ . 1 . 2]" 1
67 1 67 ASP O 1 71 PHE N 2.800 2.300 3.300 3.319 3.290 3.348 0.048 12 0 "[ . 1 . 2]" 1
68 1 68 ALA O 1 72 ALA H 1.800 . 2.300 1.750 1.688 1.811 . 0 0 "[ . 1 . 2]" 1
69 1 68 ALA O 1 72 ALA N 2.800 2.300 3.300 2.717 2.653 2.783 . 0 0 "[ . 1 . 2]" 1
70 1 69 GLN O 1 73 ALA H 1.800 . 2.300 1.836 1.719 2.063 . 0 0 "[ . 1 . 2]" 1
71 1 69 GLN O 1 73 ALA N 2.800 2.300 3.300 2.736 2.649 2.909 . 0 0 "[ . 1 . 2]" 1
72 1 69 GLN OE1 1 107 TYR OH 3.000 2.500 3.900 3.171 2.640 3.961 0.061 5 0 "[ . 1 . 2]" 1
73 1 70 GLU O 1 74 ASP H 1.800 . 2.300 2.291 2.118 2.342 0.042 12 0 "[ . 1 . 2]" 1
74 1 70 GLU O 1 74 ASP N 2.800 2.300 3.300 3.155 3.018 3.240 . 0 0 "[ . 1 . 2]" 1
75 1 71 PHE O 1 75 VAL H 1.800 . 2.300 1.850 1.809 1.890 . 0 0 "[ . 1 . 2]" 1
76 1 71 PHE O 1 75 VAL N 2.800 2.300 3.300 2.832 2.790 2.873 . 0 0 "[ . 1 . 2]" 1
77 1 72 ALA O 1 76 ARG H 1.800 . 2.300 1.933 1.797 2.089 . 0 0 "[ . 1 . 2]" 1
78 1 72 ALA O 1 76 ARG N 2.800 2.300 3.300 2.862 2.752 3.008 . 0 0 "[ . 1 . 2]" 1
79 1 73 ALA O 1 77 LEU H 1.800 . 2.300 2.323 2.165 2.370 0.070 5 0 "[ . 1 . 2]" 1
80 1 73 ALA O 1 77 LEU N 2.800 2.300 3.300 3.142 2.988 3.216 . 0 0 "[ . 1 . 2]" 1
81 1 74 ASP O 1 78 MET H 1.800 . 2.300 2.314 2.213 2.367 0.067 11 0 "[ . 1 . 2]" 1
82 1 74 ASP O 1 78 MET N 2.800 2.300 3.300 3.166 3.074 3.244 . 0 0 "[ . 1 . 2]" 1
83 1 75 VAL O 1 79 PHE H 1.800 . 2.300 2.320 2.267 2.357 0.057 1 0 "[ . 1 . 2]" 1
84 1 75 VAL O 1 79 PHE N 2.800 2.300 3.300 3.272 3.212 3.315 0.015 10 0 "[ . 1 . 2]" 1
85 1 76 ARG O 1 80 SER H 1.800 . 2.300 1.931 1.811 2.024 . 0 0 "[ . 1 . 2]" 1
86 1 76 ARG O 1 80 SER N 2.800 2.300 3.300 2.811 2.736 2.922 . 0 0 "[ . 1 . 2]" 1
87 1 77 LEU O 1 81 ASN H 1.800 . 2.300 1.954 1.860 2.030 . 0 0 "[ . 1 . 2]" 1
88 1 77 LEU O 1 81 ASN N 2.800 2.300 3.300 2.879 2.803 2.960 . 0 0 "[ . 1 . 2]" 1
89 1 78 MET O 1 82 CYS H 1.800 . 2.300 2.348 2.303 2.395 0.095 10 0 "[ . 1 . 2]" 1
90 1 78 MET O 1 82 CYS N 2.800 2.300 3.300 3.249 3.163 3.307 0.007 5 0 "[ . 1 . 2]" 1
91 1 79 PHE O 1 83 TYR H 1.800 . 2.300 2.367 2.313 2.395 0.095 13 0 "[ . 1 . 2]" 1
92 1 79 PHE O 1 83 TYR N 2.800 2.300 3.300 3.297 3.229 3.339 0.039 11 0 "[ . 1 . 2]" 1
93 1 80 SER O 1 84 LYS H 1.800 . 2.300 2.278 2.027 2.392 0.092 17 0 "[ . 1 . 2]" 1
94 1 80 SER O 1 84 LYS N 2.800 2.300 3.300 3.056 2.793 3.174 . 0 0 "[ . 1 . 2]" 1
95 1 81 ASN O 1 85 TYR H 1.800 . 2.300 2.159 1.963 2.301 0.001 1 0 "[ . 1 . 2]" 1
96 1 81 ASN O 1 85 TYR N 2.800 2.300 3.300 3.037 2.779 3.184 . 0 0 "[ . 1 . 2]" 1
97 1 82 CYS O 1 86 ASN H 1.800 . 2.300 2.022 1.842 2.181 . 0 0 "[ . 1 . 2]" 1
98 1 82 CYS O 1 86 ASN N 2.800 2.800 3.300 2.960 2.763 3.104 0.037 19 0 "[ . 1 . 2]" 1
99 1 91 ASP O 1 95 MET H 1.800 . 2.300 1.891 1.815 1.998 . 0 0 "[ . 1 . 2]" 1
100 1 91 ASP O 1 95 MET N 2.800 2.300 3.300 2.847 2.781 2.945 . 0 0 "[ . 1 . 2]" 1
101 1 92 VAL O 1 96 ALA H 1.800 . 2.300 2.106 1.928 2.330 0.030 12 0 "[ . 1 . 2]" 1
102 1 92 VAL O 1 96 ALA N 2.800 2.300 3.300 2.931 2.782 3.164 . 0 0 "[ . 1 . 2]" 1
103 1 93 VAL O 1 97 ARG H 1.800 . 2.300 2.069 1.897 2.311 0.011 8 0 "[ . 1 . 2]" 1
104 1 93 VAL O 1 97 ARG N 2.800 2.300 3.300 2.888 2.776 3.034 . 0 0 "[ . 1 . 2]" 1
105 1 94 ALA O 1 98 LYS H 1.800 . 2.300 2.130 2.003 2.296 . 0 0 "[ . 1 . 2]" 1
106 1 94 ALA O 1 98 LYS N 2.800 2.300 3.300 3.068 2.922 3.243 . 0 0 "[ . 1 . 2]" 1
107 1 95 MET O 1 99 LEU H 1.800 . 2.300 2.045 1.927 2.138 . 0 0 "[ . 1 . 2]" 1
108 1 95 MET O 1 99 LEU N 2.800 2.300 3.300 2.996 2.868 3.088 . 0 0 "[ . 1 . 2]" 1
109 1 96 ALA O 1 100 GLN H 2.000 . 2.500 2.095 1.843 2.335 . 0 0 "[ . 1 . 2]" 1
110 1 96 ALA O 1 100 GLN N 2.800 2.300 3.300 2.856 2.711 3.023 . 0 0 "[ . 1 . 2]" 1
111 1 97 ARG O 1 101 ASP H 1.800 . 2.300 2.251 2.156 2.332 0.032 5 0 "[ . 1 . 2]" 1
112 1 97 ARG O 1 101 ASP N 2.800 2.300 3.300 3.085 3.000 3.162 . 0 0 "[ . 1 . 2]" 1
113 1 98 LYS O 1 102 VAL H 1.800 . 2.300 2.386 2.315 2.432 0.132 15 0 "[ . 1 . 2]" 1
114 1 98 LYS O 1 102 VAL N 2.800 2.300 3.300 3.323 3.256 3.370 0.070 19 0 "[ . 1 . 2]" 1
115 1 99 LEU O 1 103 PHE H 2.000 . 2.500 2.045 1.942 2.148 . 0 0 "[ . 1 . 2]" 1
116 1 99 LEU O 1 103 PHE N 2.800 2.300 3.300 2.999 2.899 3.104 . 0 0 "[ . 1 . 2]" 1
117 1 100 GLN O 1 104 GLU H 1.800 . 2.300 1.913 1.784 2.132 . 0 0 "[ . 1 . 2]" 1
118 1 100 GLN O 1 104 GLU N 2.800 2.300 3.300 2.791 2.695 2.946 . 0 0 "[ . 1 . 2]" 1
119 1 101 ASP O 1 105 PHE H 1.800 . 2.300 2.142 1.872 2.316 0.016 6 0 "[ . 1 . 2]" 1
120 1 101 ASP O 1 105 PHE N 2.800 2.300 3.300 3.061 2.795 3.276 . 0 0 "[ . 1 . 2]" 1
121 1 102 VAL O 1 106 ARG H 1.800 . 2.300 1.942 1.793 2.091 . 0 0 "[ . 1 . 2]" 1
122 1 102 VAL O 1 106 ARG N 2.800 2.300 3.300 2.846 2.719 2.967 . 0 0 "[ . 1 . 2]" 1
123 1 103 PHE O 1 107 TYR H 1.800 . 2.300 1.995 1.880 2.127 . 0 0 "[ . 1 . 2]" 1
124 1 103 PHE O 1 107 TYR N 2.800 2.300 3.300 2.947 2.834 3.071 . 0 0 "[ . 1 . 2]" 1
125 1 104 GLU O 1 108 ALA H 1.800 . 2.300 2.007 1.828 2.315 0.015 12 0 "[ . 1 . 2]" 1
126 1 104 GLU O 1 108 ALA N 2.800 2.300 3.300 2.837 2.722 3.048 . 0 0 "[ . 1 . 2]" 1
127 1 105 PHE O 1 109 LYS H 1.800 . 2.300 2.099 1.808 2.347 0.047 6 0 "[ . 1 . 2]" 1
128 1 105 PHE O 1 109 LYS N 2.800 2.300 3.300 2.977 2.733 3.196 . 0 0 "[ . 1 . 2]" 1
129 1 106 ARG O 1 110 MET H 1.800 . 2.300 2.275 2.041 2.382 0.082 6 0 "[ . 1 . 2]" 1
130 1 106 ARG O 1 110 MET N 2.800 2.300 3.300 3.012 2.850 3.147 . 0 0 "[ . 1 . 2]" 1
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