NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393892 |
1qvx   |
5677 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qvx
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 204
_Distance_constraint_stats_list.Viol_count 1147
_Distance_constraint_stats_list.Viol_total 48422.949
_Distance_constraint_stats_list.Viol_max 8.087
_Distance_constraint_stats_list.Viol_rms 1.2806
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3798
_Distance_constraint_stats_list.Viol_average_violations_only 1.6887
_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 6 VAL 1.051 0.099 12 0 "[ . 1 . 2 .]"
1 7 TYR 0.123 0.042 14 0 "[ . 1 . 2 .]"
1 8 GLU 0.012 0.012 11 0 "[ . 1 . 2 .]"
1 9 ASN 0.106 0.069 17 0 "[ . 1 . 2 .]"
1 10 VAL 2.118 0.115 12 0 "[ . 1 . 2 .]"
1 11 THR 0.123 0.042 14 0 "[ . 1 . 2 .]"
1 12 GLY 0.012 0.012 11 0 "[ . 1 . 2 .]"
1 13 LEU 0.187 0.069 17 0 "[ . 1 . 2 .]"
1 14 VAL 1.092 0.115 12 0 "[ . 1 . 2 .]"
1 15 LYS 0.344 0.159 16 0 "[ . 1 . 2 .]"
1 16 ALA 0.437 0.099 19 0 "[ . 1 . 2 .]"
1 17 VAL 0.521 0.086 18 0 "[ . 1 . 2 .]"
1 18 ILE 0.025 0.016 7 0 "[ . 1 . 2 .]"
1 19 GLU 0.344 0.159 16 0 "[ . 1 . 2 .]"
1 20 MET 0.536 0.099 19 0 "[ . 1 . 2 .]"
1 21 SER 3.529 0.207 1 0 "[ . 1 . 2 .]"
1 22 SER 35.519 1.754 15 25 [**-***********+**********]
1 23 LYS 13.943 1.232 11 10 "[ ** *1+ ** *** -]"
1 24 ILE 75.140 3.329 8 25 [*******+**-**************]
1 25 GLN 170.568 7.398 8 25 [*******+********-********]
1 26 PRO 35.519 1.754 15 25 [**-***********+**********]
1 27 ALA 13.943 1.232 11 10 "[ ** *1+ ** *** -]"
1 28 PRO 75.041 3.329 8 25 [*******+**-**************]
1 29 PRO 167.479 7.398 8 25 [*******+********-********]
1 32 TYR 1.642 0.147 17 0 "[ . 1 . 2 .]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 34 PRO 0.062 0.052 10 0 "[ . 1 . 2 .]"
1 35 MET 4.158 0.226 23 0 "[ . 1 . 2 .]"
1 36 VAL 1.642 0.147 17 0 "[ . 1 . 2 .]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 38 GLU 0.430 0.131 11 0 "[ . 1 . 2 .]"
1 39 VAL 4.158 0.226 23 0 "[ . 1 . 2 .]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 41 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 42 ALA 0.393 0.131 11 0 "[ . 1 . 2 .]"
1 43 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 44 ARG 2.696 0.172 1 0 "[ . 1 . 2 .]"
1 45 THR 1.897 0.147 19 0 "[ . 1 . 2 .]"
1 46 LEU 0.025 0.025 22 0 "[ . 1 . 2 .]"
1 47 LEU 0.013 0.012 4 0 "[ . 1 . 2 .]"
1 48 ALA 4.123 0.175 8 0 "[ . 1 . 2 .]"
1 49 THR 1.897 0.147 19 0 "[ . 1 . 2 .]"
1 50 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 51 ASP 34.225 1.478 23 25 [********************-*+**]
1 52 GLU 11.025 0.315 12 0 "[ . 1 . 2 .]"
1 53 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 54 LEU 31.563 1.318 8 25 [*******+**-**************]
1 55 PRO 38.738 1.478 23 25 [********************-*+**]
1 56 VAL 9.599 0.315 12 0 "[ . 1 . 2 .]"
1 57 LEU 32.164 1.713 13 24 "[************+-********* *]"
1 58 PRO 189.503 3.567 21 25 [**********-*********+****]
1 59 ALA 244.746 5.162 21 25 [*****************-**+****]
1 60 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 61 THR 32.164 1.713 13 24 "[************+-********* *]"
1 62 HIS 157.940 3.567 21 25 [***********-********+****]
1 63 ARG 240.220 5.162 21 25 [*****************-**+****]
1 66 GLU 0.460 0.110 17 0 "[ . 1 . 2 .]"
1 67 MET 1.344 0.136 18 0 "[ . 1 . 2 .]"
1 68 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 69 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 70 LYS 1.043 0.110 17 0 "[ . 1 . 2 .]"
1 71 LEU 1.497 0.153 25 0 "[ . 1 . 2 .]"
1 72 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 73 ASN 2.024 0.162 6 0 "[ . 1 . 2 .]"
1 74 SER 0.750 0.097 20 0 "[ . 1 . 2 .]"
1 75 ASP 0.153 0.153 25 0 "[ . 1 . 2 .]"
1 76 LEU 0.087 0.087 25 0 "[ . 1 . 2 .]"
1 77 ALA 2.635 0.177 11 0 "[ . 1 . 2 .]"
1 78 GLU 0.354 0.110 8 0 "[ . 1 . 2 .]"
1 79 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 80 ILE 0.820 0.249 15 0 "[ . 1 . 2 .]"
1 81 ASN 0.672 0.177 11 0 "[ . 1 . 2 .]"
1 82 LYS 0.323 0.110 8 0 "[ . 1 . 2 .]"
1 83 MET 0.357 0.104 20 0 "[ . 1 . 2 .]"
1 84 LYS 0.733 0.249 15 0 "[ . 1 . 2 .]"
1 85 LEU 0.094 0.061 4 0 "[ . 1 . 2 .]"
1 86 ALA 1.705 0.161 17 0 "[ . 1 . 2 .]"
1 87 GLN 191.540 4.866 2 25 [*+*******-***************]
1 88 GLN 324.351 8.087 12 25 [*********-*+*************]
1 89 TYR 247.977 6.981 2 25 [*+*********-*************]
1 90 VAL 1.569 0.161 17 0 "[ . 1 . 2 .]"
1 91 MET 191.183 4.866 2 25 [*+*******-***************]
1 92 THR 324.351 8.087 12 25 [*********-*+*************]
1 93 SER 247.943 6.981 2 25 [*+*********-*************]
1 98 TYR 0.205 0.099 8 0 "[ . 1 . 2 .]"
1 99 LYS 0.147 0.130 20 0 "[ . 1 . 2 .]"
1 100 LYS 0.145 0.061 5 0 "[ . 1 . 2 .]"
1 101 GLN 0.176 0.092 8 0 "[ . 1 . 2 .]"
1 102 MET 0.205 0.099 8 0 "[ . 1 . 2 .]"
1 103 LEU 0.229 0.130 20 0 "[ . 1 . 2 .]"
1 104 THR 0.648 0.089 4 0 "[ . 1 . 2 .]"
1 105 ALA 0.202 0.092 8 0 "[ . 1 . 2 .]"
1 106 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 107 HIS 0.082 0.071 15 0 "[ . 1 . 2 .]"
1 108 ALA 0.574 0.089 4 0 "[ . 1 . 2 .]"
1 109 LEU 0.026 0.026 21 0 "[ . 1 . 2 .]"
1 110 ALA 0.012 0.012 16 0 "[ . 1 . 2 .]"
1 111 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 112 ASP 0.085 0.041 23 0 "[ . 1 . 2 .]"
1 113 ALA 0.046 0.046 16 0 "[ . 1 . 2 .]"
1 114 LYS 1.077 0.119 17 0 "[ . 1 . 2 .]"
1 115 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 116 LEU 0.014 0.014 2 0 "[ . 1 . 2 .]"
1 117 LEU 0.460 0.116 16 0 "[ . 1 . 2 .]"
1 118 ASP 1.084 0.119 17 0 "[ . 1 . 2 .]"
1 119 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 120 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 121 ASP 1.847 0.149 24 0 "[ . 1 . 2 .]"
1 122 GLN 0.019 0.010 5 0 "[ . 1 . 2 .]"
1 123 ALA 0.026 0.026 22 0 "[ . 1 . 2 .]"
1 124 ARG 0.759 0.108 7 0 "[ . 1 . 2 .]"
1 125 LEU 1.433 0.149 24 0 "[ . 1 . 2 .]"
1 126 LYS 0.124 0.057 21 0 "[ . 1 . 2 .]"
1 127 MET 0.302 0.119 22 0 "[ . 1 . 2 .]"
1 128 ILE 1.262 0.109 16 0 "[ . 1 . 2 .]"
1 129 SER 86.672 6.373 19 25 [******************+****-*]
1 130 GLN 250.973 7.724 11 25 [**-*******+**************]
1 131 SER 0.277 0.119 22 0 "[ . 1 . 2 .]"
1 132 ARG 0.502 0.109 16 0 "[ . 1 . 2 .]"
1 133 PRO 86.672 6.373 19 25 [******************+****-*]
1 134 HIS 250.850 7.724 11 25 [**-*******+**************]
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 6 VAL O 1 10 VAL H 2.000 . 2.500 2.498 2.251 2.599 0.099 12 0 "[ . 1 . 2 .]" 1
2 1 6 VAL O 1 10 VAL N 3.000 2.300 3.500 3.430 3.172 3.581 0.081 12 0 "[ . 1 . 2 .]" 1
3 1 7 TYR O 1 11 THR H 2.000 . 2.500 2.310 2.036 2.542 0.042 14 0 "[ . 1 . 2 .]" 1
4 1 7 TYR O 1 11 THR N 3.000 2.300 3.500 3.220 2.939 3.465 . 0 0 "[ . 1 . 2 .]" 1
5 1 8 GLU O 1 12 GLY H 2.000 . 2.500 2.125 1.843 2.512 0.012 11 0 "[ . 1 . 2 .]" 1
6 1 8 GLU O 1 12 GLY N 3.000 2.300 3.500 2.976 2.749 3.348 . 0 0 "[ . 1 . 2 .]" 1
7 1 9 ASN O 1 13 LEU H 2.000 . 2.500 2.205 1.919 2.569 0.069 17 0 "[ . 1 . 2 .]" 1
8 1 9 ASN O 1 13 LEU N 3.000 2.300 3.500 2.917 2.687 3.272 . 0 0 "[ . 1 . 2 .]" 1
9 1 10 VAL O 1 14 VAL H 2.000 . 2.500 2.496 2.235 2.615 0.115 12 0 "[ . 1 . 2 .]" 1
10 1 10 VAL O 1 14 VAL N 3.000 2.300 3.500 3.413 3.163 3.537 0.037 7 0 "[ . 1 . 2 .]" 1
11 1 11 THR O 1 15 LYS H 2.000 . 2.500 1.928 1.690 2.184 . 0 0 "[ . 1 . 2 .]" 1
12 1 11 THR O 1 15 LYS N 3.000 2.300 3.500 2.836 2.645 3.110 . 0 0 "[ . 1 . 2 .]" 1
13 1 12 GLY O 1 16 ALA H 2.000 . 2.500 2.020 1.788 2.222 . 0 0 "[ . 1 . 2 .]" 1
14 1 12 GLY O 1 16 ALA N 3.000 2.300 3.500 2.804 2.679 2.915 . 0 0 "[ . 1 . 2 .]" 1
15 1 13 LEU O 1 17 VAL H 2.000 . 2.500 2.103 1.736 2.555 0.055 25 0 "[ . 1 . 2 .]" 1
16 1 13 LEU O 1 17 VAL N 3.000 2.300 3.500 2.946 2.643 3.388 . 0 0 "[ . 1 . 2 .]" 1
17 1 14 VAL O 1 18 ILE H 2.000 . 2.500 2.158 1.943 2.516 0.016 7 0 "[ . 1 . 2 .]" 1
18 1 14 VAL O 1 18 ILE N 3.000 2.300 3.500 2.925 2.732 3.174 . 0 0 "[ . 1 . 2 .]" 1
19 1 15 LYS O 1 19 GLU H 2.000 . 2.500 2.237 1.841 2.659 0.159 16 0 "[ . 1 . 2 .]" 1
20 1 15 LYS O 1 19 GLU N 3.000 2.300 3.500 3.093 2.744 3.445 . 0 0 "[ . 1 . 2 .]" 1
21 1 16 ALA O 1 20 MET H 2.000 . 2.500 2.337 1.903 2.599 0.099 19 0 "[ . 1 . 2 .]" 1
22 1 16 ALA O 1 20 MET N 3.000 2.300 3.500 3.174 2.832 3.473 . 0 0 "[ . 1 . 2 .]" 1
23 1 17 VAL O 1 21 SER H 2.000 . 2.500 2.374 1.948 2.586 0.086 18 0 "[ . 1 . 2 .]" 1
24 1 17 VAL O 1 21 SER N 3.000 2.300 3.500 3.233 2.849 3.473 . 0 0 "[ . 1 . 2 .]" 1
25 1 18 ILE O 1 22 SER H 2.000 . 2.500 2.072 1.904 2.291 . 0 0 "[ . 1 . 2 .]" 1
26 1 18 ILE O 1 22 SER N 3.000 2.300 3.500 2.869 2.705 3.062 . 0 0 "[ . 1 . 2 .]" 1
27 1 19 GLU O 1 23 LYS H 2.000 . 2.500 1.747 1.640 1.915 . 0 0 "[ . 1 . 2 .]" 1
28 1 19 GLU O 1 23 LYS N 3.000 2.300 3.500 2.690 2.598 2.829 . 0 0 "[ . 1 . 2 .]" 1
29 1 20 MET O 1 24 ILE H 2.000 . 2.500 2.187 1.847 2.591 0.091 15 0 "[ . 1 . 2 .]" 1
30 1 20 MET O 1 24 ILE N 3.000 2.300 3.500 3.066 2.734 3.359 . 0 0 "[ . 1 . 2 .]" 1
31 1 21 SER O 1 25 GLN H 2.000 . 2.500 2.622 2.545 2.707 0.207 1 0 "[ . 1 . 2 .]" 1
32 1 21 SER O 1 25 GLN N 3.000 2.300 3.500 3.422 3.297 3.523 0.023 15 0 "[ . 1 . 2 .]" 1
33 1 22 SER O 1 26 PRO N . 2.300 2.500 3.921 3.849 4.254 1.754 15 25 [**-***********+**********] 1
34 1 23 LYS O 1 27 ALA H 2.000 . 2.500 2.945 2.096 3.732 1.232 11 10 "[ ** *1+ ** *** -]" 1
35 1 23 LYS O 1 27 ALA N 3.000 2.300 3.500 3.385 2.927 4.039 0.539 14 1 "[ . 1 +. 2 .]" 1
36 1 24 ILE O 1 28 PRO N . 2.300 2.500 5.502 5.003 5.829 3.329 8 25 [*******+**-**************] 1
37 1 25 GLN O 1 29 PRO N . 2.300 2.500 9.199 8.246 9.898 7.398 8 25 [*******+********-********] 1
38 1 32 TYR O 1 36 VAL H 2.000 . 2.500 2.515 1.908 2.647 0.147 17 0 "[ . 1 . 2 .]" 1
39 1 32 TYR O 1 36 VAL N 3.000 2.300 3.500 3.473 2.896 3.584 0.084 25 0 "[ . 1 . 2 .]" 1
40 1 33 VAL O 1 37 LYS H 2.000 . 2.500 2.102 1.997 2.247 . 0 0 "[ . 1 . 2 .]" 1
41 1 33 VAL O 1 37 LYS N 3.000 2.300 3.500 2.897 2.765 3.058 . 0 0 "[ . 1 . 2 .]" 1
42 1 34 PRO O 1 38 GLU H 2.000 . 2.500 2.202 1.904 2.552 0.052 10 0 "[ . 1 . 2 .]" 1
43 1 34 PRO O 1 38 GLU N 3.000 2.300 3.500 3.085 2.805 3.434 . 0 0 "[ . 1 . 2 .]" 1
44 1 35 MET O 1 39 VAL H 2.000 . 2.500 2.627 2.472 2.726 0.226 23 0 "[ . 1 . 2 .]" 1
45 1 35 MET O 1 39 VAL N 3.000 2.300 3.500 3.527 3.359 3.637 0.137 15 0 "[ . 1 . 2 .]" 1
46 1 36 VAL O 1 40 GLY H 2.000 . 2.500 1.981 1.740 2.345 . 0 0 "[ . 1 . 2 .]" 1
47 1 36 VAL O 1 40 GLY N 3.000 2.300 3.500 2.809 2.598 3.148 . 0 0 "[ . 1 . 2 .]" 1
48 1 37 LYS O 1 41 LEU H 2.000 . 2.500 1.910 1.709 2.181 . 0 0 "[ . 1 . 2 .]" 1
49 1 37 LYS O 1 41 LEU N 3.000 2.300 3.500 2.876 2.691 3.153 . 0 0 "[ . 1 . 2 .]" 1
50 1 38 GLU O 1 42 ALA H 2.000 . 2.500 2.362 2.023 2.631 0.131 11 0 "[ . 1 . 2 .]" 1
51 1 38 GLU O 1 42 ALA N 3.000 2.300 3.500 3.119 2.908 3.292 . 0 0 "[ . 1 . 2 .]" 1
52 1 39 VAL O 1 43 LEU H 2.000 . 2.500 2.222 1.884 2.498 . 0 0 "[ . 1 . 2 .]" 1
53 1 39 VAL O 1 43 LEU N 3.000 2.300 3.500 3.162 2.852 3.423 . 0 0 "[ . 1 . 2 .]" 1
54 1 40 GLY O 1 44 ARG H 2.000 . 2.500 2.091 1.829 2.299 . 0 0 "[ . 1 . 2 .]" 1
55 1 40 GLY O 1 44 ARG N 3.000 2.300 3.500 3.037 2.795 3.234 . 0 0 "[ . 1 . 2 .]" 1
56 1 41 LEU O 1 45 THR H 2.000 . 2.500 1.816 1.702 2.243 . 0 0 "[ . 1 . 2 .]" 1
57 1 41 LEU O 1 45 THR N 3.000 2.300 3.500 2.789 2.680 3.195 . 0 0 "[ . 1 . 2 .]" 1
58 1 42 ALA O 1 46 LEU H 2.000 . 2.500 1.960 1.660 2.525 0.025 22 0 "[ . 1 . 2 .]" 1
59 1 42 ALA O 1 46 LEU N 3.000 2.300 3.500 2.821 2.601 3.174 . 0 0 "[ . 1 . 2 .]" 1
60 1 43 LEU O 1 47 LEU H 2.000 . 2.500 1.949 1.705 2.241 . 0 0 "[ . 1 . 2 .]" 1
61 1 43 LEU O 1 47 LEU N 3.000 2.300 3.500 2.723 2.625 2.852 . 0 0 "[ . 1 . 2 .]" 1
62 1 44 ARG O 1 48 ALA H 2.000 . 2.500 2.607 2.533 2.672 0.172 1 0 "[ . 1 . 2 .]" 1
63 1 44 ARG O 1 48 ALA N 3.000 2.300 3.500 3.435 3.363 3.529 0.029 1 0 "[ . 1 . 2 .]" 1
64 1 45 THR O 1 49 THR H 2.000 . 2.500 2.543 2.302 2.647 0.147 19 0 "[ . 1 . 2 .]" 1
65 1 45 THR O 1 49 THR N 3.000 2.300 3.500 3.464 3.255 3.572 0.072 25 0 "[ . 1 . 2 .]" 1
66 1 46 LEU O 1 50 VAL H 2.000 . 2.500 1.770 1.634 1.968 . 0 0 "[ . 1 . 2 .]" 1
67 1 46 LEU O 1 50 VAL N 3.000 2.300 3.500 2.712 2.595 2.875 . 0 0 "[ . 1 . 2 .]" 1
68 1 47 LEU O 1 51 ASP H 2.000 . 2.500 2.294 2.065 2.512 0.012 4 0 "[ . 1 . 2 .]" 1
69 1 47 LEU O 1 51 ASP N 3.000 2.300 3.500 3.039 2.851 3.199 . 0 0 "[ . 1 . 2 .]" 1
70 1 48 ALA O 1 52 GLU H 2.000 . 2.500 2.516 1.992 2.675 0.175 8 0 "[ . 1 . 2 .]" 1
71 1 48 ALA O 1 52 GLU N 3.000 2.300 3.500 3.330 2.853 3.472 . 0 0 "[ . 1 . 2 .]" 1
72 1 49 THR O 1 53 SER H 2.000 . 2.500 2.020 1.686 2.332 . 0 0 "[ . 1 . 2 .]" 1
73 1 49 THR O 1 53 SER N 3.000 2.300 3.500 2.984 2.664 3.281 . 0 0 "[ . 1 . 2 .]" 1
74 1 50 VAL O 1 54 LEU H 2.000 . 2.500 2.009 1.897 2.194 . 0 0 "[ . 1 . 2 .]" 1
75 1 50 VAL O 1 54 LEU N 3.000 2.300 3.500 2.627 2.550 2.749 . 0 0 "[ . 1 . 2 .]" 1
76 1 51 ASP O 1 55 PRO N . 2.300 2.500 3.868 3.786 3.978 1.478 23 25 [********************-*+**] 1
77 1 52 GLU O 1 56 VAL H 2.000 . 2.500 2.738 2.674 2.815 0.315 12 0 "[ . 1 . 2 .]" 1
78 1 52 GLU O 1 56 VAL N 3.000 2.300 3.500 3.646 3.594 3.757 0.257 12 0 "[ . 1 . 2 .]" 1
79 1 53 SER O 1 57 LEU H 2.000 . 2.500 2.194 1.999 2.334 . 0 0 "[ . 1 . 2 .]" 1
80 1 53 SER O 1 57 LEU N 3.000 2.300 3.500 2.676 2.587 2.765 . 0 0 "[ . 1 . 2 .]" 1
81 1 54 LEU O 1 58 PRO N . 2.300 2.500 3.763 3.715 3.818 1.318 8 25 [*******+**-**************] 1
82 1 55 PRO O 1 59 ALA H 2.000 . 2.500 2.638 2.597 2.703 0.203 22 0 "[ . 1 . 2 .]" 1
83 1 55 PRO O 1 59 ALA N 3.000 2.300 3.500 3.538 3.453 3.625 0.125 22 0 "[ . 1 . 2 .]" 1
84 1 56 VAL O 1 60 SER H 2.000 . 2.500 1.815 1.645 2.162 . 0 0 "[ . 1 . 2 .]" 1
85 1 56 VAL O 1 60 SER N 3.000 2.300 3.500 2.762 2.612 3.117 . 0 0 "[ . 1 . 2 .]" 1
86 1 57 LEU O 1 61 THR H 2.000 . 2.500 3.592 2.651 4.213 1.713 13 24 "[***********-+********** *]" 1
87 1 57 LEU O 1 61 THR N 3.000 2.300 3.500 3.654 3.111 4.177 0.677 15 3 "[ . 1 *-+ 2 .]" 1
88 1 58 PRO O 1 62 HIS H 2.000 . 2.500 5.685 5.338 6.067 3.567 21 25 [***********-********+****] 1
89 1 58 PRO O 1 62 HIS N 3.000 2.300 3.500 6.632 6.284 7.026 3.526 21 25 [***********-********+****] 1
90 1 59 ALA O 1 63 ARG H 2.000 . 2.500 7.374 7.123 7.662 5.162 21 25 [*****************-**+****] 1
91 1 59 ALA O 1 63 ARG N 3.000 2.300 3.500 8.235 7.937 8.502 5.002 21 25 [*****************-**+****] 1
92 1 66 GLU O 1 70 LYS H 2.000 . 2.500 2.387 2.019 2.610 0.110 17 0 "[ . 1 . 2 .]" 1
93 1 66 GLU O 1 70 LYS N 3.000 2.300 3.500 3.305 2.964 3.478 . 0 0 "[ . 1 . 2 .]" 1
94 1 67 MET O 1 71 LEU H 2.000 . 2.500 2.518 2.211 2.636 0.136 18 0 "[ . 1 . 2 .]" 1
95 1 67 MET O 1 71 LEU N 3.000 2.300 3.500 3.302 3.031 3.535 0.035 14 0 "[ . 1 . 2 .]" 1
96 1 68 ALA O 1 72 LEU H 2.000 . 2.500 1.715 1.610 1.860 . 0 0 "[ . 1 . 2 .]" 1
97 1 68 ALA O 1 72 LEU N 3.000 2.300 3.500 2.605 2.541 2.718 . 0 0 "[ . 1 . 2 .]" 1
98 1 69 GLN O 1 73 ASN H 2.000 . 2.500 2.095 1.913 2.331 . 0 0 "[ . 1 . 2 .]" 1
99 1 69 GLN O 1 73 ASN N 3.000 2.300 3.500 3.031 2.820 3.282 . 0 0 "[ . 1 . 2 .]" 1
100 1 70 LYS O 1 74 SER H 2.000 . 2.500 2.451 2.048 2.570 0.070 23 0 "[ . 1 . 2 .]" 1
101 1 70 LYS O 1 74 SER N 3.000 2.300 3.500 3.314 2.948 3.482 . 0 0 "[ . 1 . 2 .]" 1
102 1 71 LEU O 1 75 ASP H 2.000 . 2.500 2.206 1.783 2.653 0.153 25 0 "[ . 1 . 2 .]" 1
103 1 71 LEU O 1 75 ASP N 3.000 2.300 3.500 3.036 2.734 3.427 . 0 0 "[ . 1 . 2 .]" 1
104 1 72 LEU O 1 76 LEU H 2.000 . 2.500 1.858 1.695 2.095 . 0 0 "[ . 1 . 2 .]" 1
105 1 72 LEU O 1 76 LEU N 3.000 2.300 3.500 2.748 2.620 2.989 . 0 0 "[ . 1 . 2 .]" 1
106 1 73 ASN O 1 77 ALA H 2.000 . 2.500 2.580 2.505 2.662 0.162 6 0 "[ . 1 . 2 .]" 1
107 1 73 ASN O 1 77 ALA N 3.000 2.300 3.500 3.383 3.104 3.511 0.011 22 0 "[ . 1 . 2 .]" 1
108 1 74 SER O 1 78 GLU H 2.000 . 2.500 2.370 1.981 2.597 0.097 20 0 "[ . 1 . 2 .]" 1
109 1 74 SER O 1 78 GLU N 3.000 2.300 3.500 3.210 2.805 3.429 . 0 0 "[ . 1 . 2 .]" 1
110 1 75 ASP O 1 79 LEU H 2.000 . 2.500 2.064 1.830 2.451 . 0 0 "[ . 1 . 2 .]" 1
111 1 75 ASP O 1 79 LEU N 3.000 2.300 3.500 2.941 2.705 3.333 . 0 0 "[ . 1 . 2 .]" 1
112 1 76 LEU O 1 80 ILE H 2.000 . 2.500 2.077 1.682 2.587 0.087 25 0 "[ . 1 . 2 .]" 1
113 1 76 LEU O 1 80 ILE N 3.000 2.300 3.500 2.980 2.626 3.433 . 0 0 "[ . 1 . 2 .]" 1
114 1 77 ALA O 1 81 ASN H 2.000 . 2.500 2.317 1.866 2.677 0.177 11 0 "[ . 1 . 2 .]" 1
115 1 77 ALA O 1 81 ASN N 3.000 2.300 3.500 3.124 2.786 3.416 . 0 0 "[ . 1 . 2 .]" 1
116 1 78 GLU O 1 82 LYS H 2.000 . 2.500 2.145 1.781 2.610 0.110 8 0 "[ . 1 . 2 .]" 1
117 1 78 GLU O 1 82 LYS N 3.000 2.300 3.500 2.707 2.529 3.128 . 0 0 "[ . 1 . 2 .]" 1
118 1 79 LEU O 1 83 MET H 2.000 . 2.500 1.977 1.725 2.410 . 0 0 "[ . 1 . 2 .]" 1
119 1 79 LEU O 1 83 MET N 3.000 2.300 3.500 2.898 2.653 3.252 . 0 0 "[ . 1 . 2 .]" 1
120 1 80 ILE O 1 84 LYS H 2.000 . 2.500 2.290 1.838 2.749 0.249 15 0 "[ . 1 . 2 .]" 1
121 1 80 ILE O 1 84 LYS N 3.000 2.300 3.500 3.150 2.777 3.547 0.047 15 0 "[ . 1 . 2 .]" 1
122 1 81 ASN O 1 85 LEU H 2.000 . 2.500 1.803 1.605 2.561 0.061 4 0 "[ . 1 . 2 .]" 1
123 1 81 ASN O 1 85 LEU N 3.000 2.300 3.500 2.642 2.523 2.833 . 0 0 "[ . 1 . 2 .]" 1
124 1 82 LYS O 1 86 ALA H 2.000 . 2.500 1.926 1.699 2.584 0.084 20 0 "[ . 1 . 2 .]" 1
125 1 82 LYS O 1 86 ALA N 3.000 2.300 3.500 2.848 2.651 3.497 . 0 0 "[ . 1 . 2 .]" 1
126 1 83 MET O 1 87 GLN H 2.000 . 2.500 2.067 1.625 2.604 0.104 20 0 "[ . 1 . 2 .]" 1
127 1 83 MET O 1 87 GLN N 3.000 2.300 3.500 2.998 2.598 3.500 0.000 20 0 "[ . 1 . 2 .]" 1
128 1 84 LYS O 1 88 GLN H 2.000 . 2.500 2.068 1.668 2.296 . 0 0 "[ . 1 . 2 .]" 1
129 1 84 LYS O 1 88 GLN N 3.000 2.300 3.500 2.606 2.440 2.830 . 0 0 "[ . 1 . 2 .]" 1
130 1 85 LEU O 1 89 TYR H 2.000 . 2.500 2.061 1.590 2.534 0.034 6 0 "[ . 1 . 2 .]" 1
131 1 85 LEU O 1 89 TYR N 3.000 2.300 3.500 2.822 2.537 3.350 . 0 0 "[ . 1 . 2 .]" 1
132 1 86 ALA O 1 90 VAL H 2.000 . 2.500 2.429 1.836 2.661 0.161 17 0 "[ . 1 . 2 .]" 1
133 1 86 ALA O 1 90 VAL N 3.000 2.300 3.500 2.957 2.725 3.370 . 0 0 "[ . 1 . 2 .]" 1
134 1 87 GLN O 1 91 MET H 2.000 . 2.500 6.868 6.162 7.366 4.866 2 25 [*+*******-***************] 1
135 1 87 GLN O 1 91 MET N 3.000 2.300 3.500 6.780 6.228 7.218 3.718 2 25 [*+*******-***************] 1
136 1 88 GLN O 1 92 THR H 2.000 . 2.500 9.380 8.042 10.587 8.087 12 25 [*********-*+*************] 1
137 1 88 GLN O 1 92 THR N 3.000 2.300 3.500 9.594 8.713 10.420 6.920 8 25 [*******+*-***************] 1
138 1 89 TYR O 1 93 SER H 2.000 . 2.500 7.972 6.316 9.481 6.981 2 25 [*+*****-*****************] 1
139 1 89 TYR O 1 93 SER N 3.000 2.300 3.500 7.946 6.906 8.870 5.370 2 25 [*+*********-*************] 1
140 1 98 TYR O 1 102 MET H 2.000 . 2.500 2.138 1.750 2.599 0.099 8 0 "[ . 1 . 2 .]" 1
141 1 98 TYR O 1 102 MET N 3.000 2.300 3.500 2.979 2.668 3.477 . 0 0 "[ . 1 . 2 .]" 1
142 1 99 LYS O 1 103 LEU H 2.000 . 2.500 2.083 1.704 2.630 0.130 20 0 "[ . 1 . 2 .]" 1
143 1 99 LYS O 1 103 LEU N 3.000 2.300 3.500 2.934 2.652 3.469 . 0 0 "[ . 1 . 2 .]" 1
144 1 100 LYS O 1 104 THR H 2.000 . 2.500 2.149 1.816 2.561 0.061 5 0 "[ . 1 . 2 .]" 1
145 1 100 LYS O 1 104 THR N 3.000 2.300 3.500 3.080 2.751 3.465 . 0 0 "[ . 1 . 2 .]" 1
146 1 101 GLN O 1 105 ALA H 2.000 . 2.500 2.247 1.767 2.592 0.092 8 0 "[ . 1 . 2 .]" 1
147 1 101 GLN O 1 105 ALA N 3.000 2.300 3.500 3.085 2.739 3.364 . 0 0 "[ . 1 . 2 .]" 1
148 1 102 MET O 1 106 ALA H 2.000 . 2.500 1.840 1.658 2.369 . 0 0 "[ . 1 . 2 .]" 1
149 1 102 MET O 1 106 ALA N 3.000 2.300 3.500 2.742 2.590 3.235 . 0 0 "[ . 1 . 2 .]" 1
150 1 103 LEU O 1 107 HIS H 2.000 . 2.500 2.115 1.806 2.571 0.071 15 0 "[ . 1 . 2 .]" 1
151 1 103 LEU O 1 107 HIS N 3.000 2.300 3.500 3.007 2.759 3.422 . 0 0 "[ . 1 . 2 .]" 1
152 1 104 THR O 1 108 ALA H 2.000 . 2.500 2.329 1.827 2.589 0.089 4 0 "[ . 1 . 2 .]" 1
153 1 104 THR O 1 108 ALA N 3.000 2.300 3.500 3.190 2.731 3.436 . 0 0 "[ . 1 . 2 .]" 1
154 1 105 ALA O 1 109 LEU H 2.000 . 2.500 1.970 1.736 2.526 0.026 21 0 "[ . 1 . 2 .]" 1
155 1 105 ALA O 1 109 LEU N 3.000 2.300 3.500 2.905 2.674 3.443 . 0 0 "[ . 1 . 2 .]" 1
156 1 106 ALA O 1 110 ALA H 2.000 . 2.500 1.952 1.725 2.448 . 0 0 "[ . 1 . 2 .]" 1
157 1 106 ALA O 1 110 ALA N 3.000 2.300 3.500 2.898 2.668 3.412 . 0 0 "[ . 1 . 2 .]" 1
158 1 107 HIS O 1 111 VAL H 2.000 . 2.500 2.149 1.868 2.498 . 0 0 "[ . 1 . 2 .]" 1
159 1 107 HIS O 1 111 VAL N 3.000 2.300 3.500 3.012 2.681 3.392 . 0 0 "[ . 1 . 2 .]" 1
160 1 108 ALA O 1 112 ASP H 2.000 . 2.500 2.153 1.667 2.541 0.041 23 0 "[ . 1 . 2 .]" 1
161 1 108 ALA O 1 112 ASP N 3.000 2.300 3.500 2.974 2.638 3.243 . 0 0 "[ . 1 . 2 .]" 1
162 1 109 LEU O 1 113 ALA H 2.000 . 2.500 1.952 1.618 2.358 . 0 0 "[ . 1 . 2 .]" 1
163 1 109 LEU O 1 113 ALA N 3.000 2.300 3.500 2.910 2.606 3.284 . 0 0 "[ . 1 . 2 .]" 1
164 1 110 ALA O 1 114 LYS H 2.000 . 2.500 2.069 1.801 2.512 0.012 16 0 "[ . 1 . 2 .]" 1
165 1 110 ALA O 1 114 LYS N 3.000 2.300 3.500 2.964 2.757 3.369 . 0 0 "[ . 1 . 2 .]" 1
166 1 111 VAL O 1 115 ASN H 2.000 . 2.500 1.909 1.705 2.417 . 0 0 "[ . 1 . 2 .]" 1
167 1 111 VAL O 1 115 ASN N 3.000 2.300 3.500 2.752 2.609 3.288 . 0 0 "[ . 1 . 2 .]" 1
168 1 112 ASP O 1 116 LEU H 2.000 . 2.500 2.170 1.809 2.514 0.014 2 0 "[ . 1 . 2 .]" 1
169 1 112 ASP O 1 116 LEU N 3.000 2.300 3.500 3.069 2.722 3.383 . 0 0 "[ . 1 . 2 .]" 1
170 1 113 ALA O 1 117 LEU H 2.000 . 2.500 2.013 1.734 2.546 0.046 16 0 "[ . 1 . 2 .]" 1
171 1 113 ALA O 1 117 LEU N 3.000 2.300 3.500 2.878 2.642 3.373 . 0 0 "[ . 1 . 2 .]" 1
172 1 114 LYS O 1 118 ASP H 2.000 . 2.500 2.528 2.321 2.619 0.119 17 0 "[ . 1 . 2 .]" 1
173 1 114 LYS O 1 118 ASP N 3.000 2.300 3.500 3.355 3.186 3.505 0.005 2 0 "[ . 1 . 2 .]" 1
174 1 115 ASN O 1 119 VAL H 2.000 . 2.500 1.941 1.618 2.450 . 0 0 "[ . 1 . 2 .]" 1
175 1 115 ASN O 1 119 VAL N 3.000 2.300 3.500 2.837 2.557 3.203 . 0 0 "[ . 1 . 2 .]" 1
176 1 116 LEU O 1 120 ILE H 2.000 . 2.500 1.710 1.619 1.923 . 0 0 "[ . 1 . 2 .]" 1
177 1 116 LEU O 1 120 ILE N 3.000 2.300 3.500 2.663 2.578 2.897 . 0 0 "[ . 1 . 2 .]" 1
178 1 117 LEU O 1 121 ASP H 2.000 . 2.500 2.289 1.892 2.616 0.116 16 0 "[ . 1 . 2 .]" 1
179 1 117 LEU O 1 121 ASP N 3.000 2.300 3.500 3.107 2.752 3.400 . 0 0 "[ . 1 . 2 .]" 1
180 1 118 ASP O 1 122 GLN H 2.000 . 2.500 2.020 1.787 2.510 0.010 5 0 "[ . 1 . 2 .]" 1
181 1 118 ASP O 1 122 GLN N 3.000 2.300 3.500 2.855 2.668 3.314 . 0 0 "[ . 1 . 2 .]" 1
182 1 119 VAL O 1 123 ALA H 2.000 . 2.500 1.868 1.722 1.972 . 0 0 "[ . 1 . 2 .]" 1
183 1 119 VAL O 1 123 ALA N 3.000 2.300 3.500 2.610 2.515 2.682 . 0 0 "[ . 1 . 2 .]" 1
184 1 120 ILE O 1 124 ARG H 2.000 . 2.500 1.936 1.715 2.157 . 0 0 "[ . 1 . 2 .]" 1
185 1 120 ILE O 1 124 ARG N 3.000 2.300 3.500 2.899 2.680 3.105 . 0 0 "[ . 1 . 2 .]" 1
186 1 121 ASP O 1 125 LEU H 2.000 . 2.500 2.490 2.081 2.649 0.149 24 0 "[ . 1 . 2 .]" 1
187 1 121 ASP O 1 125 LEU N 3.000 2.300 3.500 3.363 2.947 3.541 0.041 24 0 "[ . 1 . 2 .]" 1
188 1 122 GLN O 1 126 LYS H 2.000 . 2.500 1.675 1.559 1.955 . 0 0 "[ . 1 . 2 .]" 1
189 1 122 GLN O 1 126 LYS N 3.000 2.300 3.500 2.475 2.398 2.524 . 0 0 "[ . 1 . 2 .]" 1
190 1 123 ALA O 1 127 MET H 2.000 . 2.500 2.064 1.824 2.526 0.026 22 0 "[ . 1 . 2 .]" 1
191 1 123 ALA O 1 127 MET N 3.000 2.300 3.500 2.937 2.754 3.272 . 0 0 "[ . 1 . 2 .]" 1
192 1 124 ARG O 1 128 ILE H 2.000 . 2.500 2.434 2.068 2.608 0.108 7 0 "[ . 1 . 2 .]" 1
193 1 124 ARG O 1 128 ILE N 3.000 2.300 3.500 3.328 2.924 3.539 0.039 1 0 "[ . 1 . 2 .]" 1
194 1 125 LEU O 1 129 SER H 2.000 . 2.500 1.762 1.575 1.964 . 0 0 "[ . 1 . 2 .]" 1
195 1 125 LEU O 1 129 SER N 3.000 2.300 3.500 2.637 2.519 2.776 . 0 0 "[ . 1 . 2 .]" 1
196 1 126 LYS O 1 130 GLN H 2.000 . 2.500 2.201 1.870 2.557 0.057 21 0 "[ . 1 . 2 .]" 1
197 1 126 LYS O 1 130 GLN N 3.000 2.300 3.500 3.011 2.727 3.344 . 0 0 "[ . 1 . 2 .]" 1
198 1 127 MET O 1 131 SER H 2.000 . 2.500 2.190 1.628 2.619 0.119 22 0 "[ . 1 . 2 .]" 1
199 1 127 MET O 1 131 SER N 3.000 2.300 3.500 3.072 2.597 3.548 0.048 22 0 "[ . 1 . 2 .]" 1
200 1 128 ILE O 1 132 ARG H 2.000 . 2.500 2.170 1.660 2.609 0.109 16 0 "[ . 1 . 2 .]" 1
201 1 128 ILE O 1 132 ARG N 3.000 2.300 3.500 2.838 2.542 3.405 . 0 0 "[ . 1 . 2 .]" 1
202 1 129 SER O 1 133 PRO N . 2.300 2.500 5.967 3.352 8.873 6.373 19 25 [******************+****-*] 1
203 1 130 GLN O 1 134 HIS H 2.000 . 2.500 7.817 4.252 10.224 7.724 11 25 [**********+********-*****] 1
204 1 130 GLN O 1 134 HIS N 3.000 2.300 3.500 8.217 4.659 10.448 6.948 19 25 [**-***************+******] 1
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