NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614939 |
2nc9   |
26011 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nc9
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 184
_Distance_constraint_stats_list.Viol_count 439
_Distance_constraint_stats_list.Viol_total 306.362
_Distance_constraint_stats_list.Viol_max 0.296
_Distance_constraint_stats_list.Viol_rms 0.0165
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0349
_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 3 LYS 0.551 0.139 19 0 "[ . 1 . 2]"
1 4 LYS 0.289 0.057 3 0 "[ . 1 . 2]"
1 5 GLN 0.185 0.056 13 0 "[ . 1 . 2]"
1 6 ALA 0.000 0.000 9 0 "[ . 1 . 2]"
1 7 LEU 0.551 0.139 19 0 "[ . 1 . 2]"
1 8 LYS 0.707 0.100 8 0 "[ . 1 . 2]"
1 9 GLU 0.201 0.056 13 0 "[ . 1 . 2]"
1 10 LYS 0.310 0.056 20 0 "[ . 1 . 2]"
1 11 GLU 0.102 0.045 7 0 "[ . 1 . 2]"
1 12 LEU 0.417 0.100 8 0 "[ . 1 . 2]"
1 13 GLY 0.190 0.065 8 0 "[ . 1 . 2]"
1 14 ASN 0.310 0.056 20 0 "[ . 1 . 2]"
1 15 ASP 0.102 0.045 7 0 "[ . 1 . 2]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 TYR 0.173 0.065 8 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PHE 0.227 0.056 2 0 "[ . 1 . 2]"
1 23 ASP 0.005 0.005 18 0 "[ . 1 . 2]"
1 24 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.158 0.080 8 0 "[ . 1 . 2]"
1 26 LEU 0.391 0.056 2 0 "[ . 1 . 2]"
1 27 LYS 0.005 0.005 18 0 "[ . 1 . 2]"
1 28 HIS 0.632 0.082 16 0 "[ . 1 . 2]"
1 29 TYR 0.206 0.080 8 0 "[ . 1 . 2]"
1 30 ASP 0.165 0.053 17 0 "[ . 1 . 2]"
1 31 LYS 0.012 0.012 7 0 "[ . 1 . 2]"
1 32 ALA 1.483 0.082 16 0 "[ . 1 . 2]"
1 33 LYS 0.048 0.033 3 0 "[ . 1 . 2]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 LEU 0.012 0.012 7 0 "[ . 1 . 2]"
1 36 ASP 0.851 0.064 6 0 "[ . 1 . 2]"
1 40 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 THR 0.052 0.027 18 0 "[ . 1 . 2]"
1 42 TYR 0.249 0.148 13 0 "[ . 1 . 2]"
1 43 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 THR 0.016 0.016 5 0 "[ . 1 . 2]"
1 45 ASN 0.417 0.066 5 0 "[ . 1 . 2]"
1 46 GLN 0.249 0.148 13 0 "[ . 1 . 2]"
1 47 ALA 0.005 0.005 7 0 "[ . 1 . 2]"
1 48 ALA 0.186 0.143 1 0 "[ . 1 . 2]"
1 49 VAL 0.855 0.075 10 0 "[ . 1 . 2]"
1 50 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 PHE 0.005 0.005 7 0 "[ . 1 . 2]"
1 52 GLU 0.170 0.143 1 0 "[ . 1 . 2]"
1 53 LYS 0.490 0.075 10 0 "[ . 1 . 2]"
1 55 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ASN 0.005 0.005 19 0 "[ . 1 . 2]"
1 58 LYS 0.048 0.024 7 0 "[ . 1 . 2]"
1 59 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 ARG 0.432 0.107 17 0 "[ . 1 . 2]"
1 61 GLU 0.294 0.104 4 0 "[ . 1 . 2]"
1 62 LEU 1.063 0.091 14 0 "[ . 1 . 2]"
1 63 CYS 0.365 0.042 2 0 "[ . 1 . 2]"
1 64 GLU 0.459 0.107 17 0 "[ . 1 . 2]"
1 65 LYS 0.382 0.104 4 0 "[ . 1 . 2]"
1 66 ALA 2.586 0.104 14 0 "[ . 1 . 2]"
1 67 ILE 1.026 0.097 3 0 "[ . 1 . 2]"
1 68 GLU 0.238 0.196 1 0 "[ . 1 . 2]"
1 69 VAL 0.185 0.069 16 0 "[ . 1 . 2]"
1 70 GLY 2.057 0.230 1 0 "[ . 1 . 2]"
1 71 ARG 0.661 0.097 3 0 "[ . 1 . 2]"
1 72 GLU 0.211 0.196 1 0 "[ . 1 . 2]"
1 73 ASN 0.092 0.022 11 0 "[ . 1 . 2]"
1 74 ARG 0.486 0.230 1 0 "[ . 1 . 2]"
1 76 ASP 0.024 0.024 1 0 "[ . 1 . 2]"
1 77 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 GLN 0.008 0.008 11 0 "[ . 1 . 2]"
1 80 ILE 0.238 0.042 19 0 "[ . 1 . 2]"
1 81 ALA 0.031 0.031 13 0 "[ . 1 . 2]"
1 82 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 ALA 0.089 0.029 11 0 "[ . 1 . 2]"
1 84 TYR 0.628 0.064 11 0 "[ . 1 . 2]"
1 85 ALA 0.151 0.070 10 0 "[ . 1 . 2]"
1 86 ARG 0.000 0.000 15 0 "[ . 1 . 2]"
1 87 ILE 0.081 0.029 11 0 "[ . 1 . 2]"
1 88 GLY 0.545 0.064 11 0 "[ . 1 . 2]"
1 89 ASN 0.124 0.070 10 0 "[ . 1 . 2]"
1 90 SER 0.001 0.001 8 0 "[ . 1 . 2]"
1 91 TYR 0.344 0.296 1 0 "[ . 1 . 2]"
1 92 PHE 0.131 0.033 8 0 "[ . 1 . 2]"
1 93 LYS 0.004 0.004 10 0 "[ . 1 . 2]"
1 94 GLU 0.001 0.001 8 0 "[ . 1 . 2]"
1 95 GLU 0.344 0.296 1 0 "[ . 1 . 2]"
1 96 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 LYS 0.687 0.255 1 0 "[ . 1 . 2]"
1 99 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 102 HIS 0.691 0.255 1 0 "[ . 1 . 2]"
1 103 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 104 TYR 0.005 0.005 18 0 "[ . 1 . 2]"
1 105 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 106 LYS 0.067 0.019 12 0 "[ . 1 . 2]"
1 107 SER 0.275 0.049 17 0 "[ . 1 . 2]"
1 108 LEU 0.005 0.005 18 0 "[ . 1 . 2]"
1 109 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 110 GLU 0.063 0.019 12 0 "[ . 1 . 2]"
1 111 HIS 0.275 0.049 17 0 "[ . 1 . 2]"
1 113 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 114 PRO 0.199 0.042 9 0 "[ . 1 . 2]"
1 115 ASP 0.077 0.029 16 0 "[ . 1 . 2]"
1 116 VAL 0.879 0.101 8 0 "[ . 1 . 2]"
1 117 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 118 LYS 0.246 0.042 9 0 "[ . 1 . 2]"
1 119 LYS 0.182 0.034 10 0 "[ . 1 . 2]"
1 120 CYS 0.943 0.101 8 0 "[ . 1 . 2]"
1 121 GLN 0.017 0.009 8 0 "[ . 1 . 2]"
1 122 GLN 0.115 0.030 12 0 "[ . 1 . 2]"
1 123 ALA 0.161 0.034 10 0 "[ . 1 . 2]"
1 124 GLU 0.068 0.031 6 0 "[ . 1 . 2]"
1 125 LYS 0.462 0.223 1 0 "[ . 1 . 2]"
1 126 ILE 0.096 0.030 12 0 "[ . 1 . 2]"
1 127 LEU 0.192 0.035 7 0 "[ . 1 . 2]"
1 128 LYS 0.004 0.004 6 0 "[ . 1 . 2]"
1 129 GLU 0.445 0.223 1 0 "[ . 1 . 2]"
1 130 GLN 0.028 0.020 13 0 "[ . 1 . 2]"
1 131 GLU 0.137 0.035 7 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 3 LYS O 1 7 LEU H 2.300 . 2.500 2.468 2.257 2.639 0.139 19 0 "[ . 1 . 2]" 1
2 1 3 LYS O 1 7 LEU N 3.300 2.500 3.500 3.313 3.113 3.498 . 0 0 "[ . 1 . 2]" 1
3 1 4 LYS O 1 8 LYS H 2.300 . 2.500 2.459 2.215 2.557 0.057 3 0 "[ . 1 . 2]" 1
4 1 4 LYS O 1 8 LYS N 3.300 2.500 3.500 3.367 3.144 3.496 . 0 0 "[ . 1 . 2]" 1
5 1 5 GLN O 1 9 GLU H 2.300 . 2.500 1.843 1.744 1.990 0.056 13 0 "[ . 1 . 2]" 1
6 1 5 GLN O 1 9 GLU N 3.300 2.500 3.500 2.782 2.700 2.924 . 0 0 "[ . 1 . 2]" 1
7 1 6 ALA O 1 10 LYS H 2.300 . 2.500 1.910 1.800 2.181 0.000 9 0 "[ . 1 . 2]" 1
8 1 6 ALA O 1 10 LYS N 3.300 2.500 3.500 2.808 2.719 3.032 . 0 0 "[ . 1 . 2]" 1
9 1 7 LEU O 1 11 GLU H 2.300 . 2.500 2.071 1.852 2.466 . 0 0 "[ . 1 . 2]" 1
10 1 7 LEU O 1 11 GLU N 3.300 2.500 3.500 2.979 2.767 3.306 . 0 0 "[ . 1 . 2]" 1
11 1 8 LYS O 1 12 LEU H 2.300 . 2.500 1.808 1.700 1.971 0.100 8 0 "[ . 1 . 2]" 1
12 1 8 LYS O 1 12 LEU N 3.300 2.500 3.500 2.748 2.660 2.899 . 0 0 "[ . 1 . 2]" 1
13 1 9 GLU O 1 13 GLY H 2.300 . 2.500 1.868 1.788 2.012 0.012 4 0 "[ . 1 . 2]" 1
14 1 9 GLU O 1 13 GLY N 3.300 2.500 3.500 2.803 2.714 2.905 . 0 0 "[ . 1 . 2]" 1
15 1 10 LYS O 1 14 ASN H 2.300 . 2.500 1.811 1.744 2.015 0.056 20 0 "[ . 1 . 2]" 1
16 1 10 LYS O 1 14 ASN N 3.300 2.500 3.500 2.765 2.703 2.906 . 0 0 "[ . 1 . 2]" 1
17 1 11 GLU O 1 15 ASP H 2.300 . 2.500 1.830 1.755 1.970 0.045 7 0 "[ . 1 . 2]" 1
18 1 11 GLU O 1 15 ASP N 3.300 2.500 3.500 2.697 2.649 2.815 . 0 0 "[ . 1 . 2]" 1
19 1 12 LEU O 1 16 ALA H 2.300 . 2.500 2.173 2.066 2.332 . 0 0 "[ . 1 . 2]" 1
20 1 12 LEU O 1 16 ALA N 3.300 2.500 3.500 3.124 3.032 3.250 . 0 0 "[ . 1 . 2]" 1
21 1 13 GLY O 1 17 TYR H 2.300 . 2.500 1.824 1.735 2.065 0.065 8 0 "[ . 1 . 2]" 1
22 1 13 GLY O 1 17 TYR N 3.300 2.500 3.500 2.713 2.618 2.790 . 0 0 "[ . 1 . 2]" 1
23 1 14 ASN O 1 18 LYS H 2.300 . 2.500 2.090 1.828 2.370 . 0 0 "[ . 1 . 2]" 1
24 1 14 ASN O 1 18 LYS N 3.300 2.500 3.500 2.903 2.658 3.106 . 0 0 "[ . 1 . 2]" 1
25 1 22 PHE O 1 26 LEU H 2.300 . 2.500 1.818 1.744 2.021 0.056 2 0 "[ . 1 . 2]" 1
26 1 22 PHE O 1 26 LEU N 3.300 2.500 3.500 2.788 2.726 2.963 . 0 0 "[ . 1 . 2]" 1
27 1 23 ASP O 1 27 LYS H 2.300 . 2.500 2.076 1.795 2.254 0.005 18 0 "[ . 1 . 2]" 1
28 1 23 ASP O 1 27 LYS N 3.300 2.500 3.500 2.838 2.701 3.047 . 0 0 "[ . 1 . 2]" 1
29 1 24 THR O 1 28 HIS H 2.300 . 2.500 2.129 1.846 2.310 . 0 0 "[ . 1 . 2]" 1
30 1 24 THR O 1 28 HIS N 3.300 2.500 3.500 3.062 2.805 3.215 . 0 0 "[ . 1 . 2]" 1
31 1 25 ALA O 1 29 TYR H 2.300 . 2.500 1.892 1.720 2.010 0.080 8 0 "[ . 1 . 2]" 1
32 1 25 ALA O 1 29 TYR N 3.300 2.500 3.500 2.842 2.656 2.950 . 0 0 "[ . 1 . 2]" 1
33 1 26 LEU O 1 30 ASP H 2.300 . 2.500 1.859 1.747 2.066 0.053 17 0 "[ . 1 . 2]" 1
34 1 26 LEU O 1 30 ASP N 3.300 2.500 3.500 2.768 2.633 2.943 . 0 0 "[ . 1 . 2]" 1
35 1 27 LYS O 1 31 LYS H 2.300 . 2.500 2.053 1.852 2.241 . 0 0 "[ . 1 . 2]" 1
36 1 27 LYS O 1 31 LYS N 3.300 2.500 3.500 2.930 2.779 3.105 . 0 0 "[ . 1 . 2]" 1
37 1 28 HIS O 1 32 ALA H 2.300 . 2.500 1.793 1.718 2.003 0.082 16 0 "[ . 1 . 2]" 1
38 1 28 HIS O 1 32 ALA N 3.300 2.500 3.500 2.714 2.633 2.911 . 0 0 "[ . 1 . 2]" 1
39 1 29 TYR O 1 33 LYS H 2.300 . 2.500 2.215 1.902 2.533 0.033 3 0 "[ . 1 . 2]" 1
40 1 29 TYR O 1 33 LYS N 3.300 2.500 3.500 3.056 2.828 3.304 . 0 0 "[ . 1 . 2]" 1
41 1 30 ASP O 1 34 GLU H 2.300 . 2.500 2.112 1.889 2.427 . 0 0 "[ . 1 . 2]" 1
42 1 30 ASP O 1 34 GLU N 3.300 2.500 3.500 2.925 2.694 3.272 . 0 0 "[ . 1 . 2]" 1
43 1 31 LYS O 1 35 LEU H 2.300 . 2.500 1.986 1.788 2.156 0.012 7 0 "[ . 1 . 2]" 1
44 1 31 LYS O 1 35 LEU N 3.300 2.500 3.500 2.825 2.698 2.986 . 0 0 "[ . 1 . 2]" 1
45 1 32 ALA O 1 36 ASP H 2.300 . 2.500 1.777 1.736 2.117 0.064 6 0 "[ . 1 . 2]" 1
46 1 32 ALA O 1 36 ASP N 3.300 2.500 3.500 2.717 2.667 2.822 . 0 0 "[ . 1 . 2]" 1
47 1 40 MET O 1 44 THR H 2.300 . 2.500 2.013 1.897 2.180 . 0 0 "[ . 1 . 2]" 1
48 1 40 MET O 1 44 THR N 3.300 2.500 3.500 2.957 2.833 3.112 . 0 0 "[ . 1 . 2]" 1
49 1 41 THR O 1 45 ASN H 2.300 . 2.500 2.192 1.798 2.527 0.027 18 0 "[ . 1 . 2]" 1
50 1 41 THR O 1 45 ASN N 3.300 2.500 3.500 3.063 2.736 3.373 . 0 0 "[ . 1 . 2]" 1
51 1 42 TYR O 1 46 GLN H 2.300 . 2.500 2.141 1.814 2.648 0.148 13 0 "[ . 1 . 2]" 1
52 1 42 TYR O 1 46 GLN N 3.300 2.500 3.500 3.024 2.744 3.555 0.055 13 0 "[ . 1 . 2]" 1
53 1 43 ILE O 1 47 ALA H 2.300 . 2.500 1.984 1.856 2.172 . 0 0 "[ . 1 . 2]" 1
54 1 43 ILE O 1 47 ALA N 3.300 2.500 3.500 2.932 2.799 3.125 . 0 0 "[ . 1 . 2]" 1
55 1 44 THR O 1 48 ALA H 2.300 . 2.500 2.164 1.896 2.516 0.016 5 0 "[ . 1 . 2]" 1
56 1 44 THR O 1 48 ALA N 3.300 2.500 3.500 2.996 2.786 3.228 . 0 0 "[ . 1 . 2]" 1
57 1 45 ASN O 1 49 VAL H 2.300 . 2.500 2.485 2.210 2.566 0.066 5 0 "[ . 1 . 2]" 1
58 1 45 ASN O 1 49 VAL N 3.300 2.500 3.500 3.314 3.076 3.432 . 0 0 "[ . 1 . 2]" 1
59 1 46 GLN O 1 50 TYR H 2.300 . 2.500 2.298 2.052 2.468 . 0 0 "[ . 1 . 2]" 1
60 1 46 GLN O 1 50 TYR N 3.300 2.500 3.500 3.230 3.008 3.391 . 0 0 "[ . 1 . 2]" 1
61 1 47 ALA O 1 51 PHE H 2.300 . 2.500 2.105 1.892 2.505 0.005 7 0 "[ . 1 . 2]" 1
62 1 47 ALA O 1 51 PHE N 3.300 2.500 3.500 3.006 2.839 3.270 . 0 0 "[ . 1 . 2]" 1
63 1 48 ALA O 1 52 GLU H 2.300 . 2.500 2.279 1.793 2.643 0.143 1 0 "[ . 1 . 2]" 1
64 1 48 ALA O 1 52 GLU N 3.300 2.500 3.500 3.171 2.768 3.373 . 0 0 "[ . 1 . 2]" 1
65 1 49 VAL O 1 53 LYS H 2.300 . 2.500 1.799 1.725 2.024 0.075 10 0 "[ . 1 . 2]" 1
66 1 49 VAL O 1 53 LYS N 3.300 2.500 3.500 2.637 2.569 2.828 . 0 0 "[ . 1 . 2]" 1
67 1 55 ASP O 1 59 CYS H 2.300 . 2.500 2.178 2.036 2.403 . 0 0 "[ . 1 . 2]" 1
68 1 55 ASP O 1 59 CYS N 3.300 2.500 3.500 3.082 2.965 3.255 . 0 0 "[ . 1 . 2]" 1
69 1 56 TYR O 1 60 ARG H 2.300 . 2.500 2.136 1.890 2.376 . 0 0 "[ . 1 . 2]" 1
70 1 56 TYR O 1 60 ARG N 3.300 2.500 3.500 3.092 2.851 3.320 . 0 0 "[ . 1 . 2]" 1
71 1 57 ASN O 1 61 GLU H 2.300 . 2.500 2.065 1.810 2.505 0.005 19 0 "[ . 1 . 2]" 1
72 1 57 ASN O 1 61 GLU N 3.300 2.500 3.500 2.919 2.731 3.250 . 0 0 "[ . 1 . 2]" 1
73 1 58 LYS O 1 62 LEU H 2.300 . 2.500 1.869 1.776 2.052 0.024 7 0 "[ . 1 . 2]" 1
74 1 58 LYS O 1 62 LEU N 3.300 2.500 3.500 2.820 2.734 2.979 . 0 0 "[ . 1 . 2]" 1
75 1 59 CYS O 1 63 CYS H 2.300 . 2.500 2.169 1.953 2.402 . 0 0 "[ . 1 . 2]" 1
76 1 59 CYS O 1 63 CYS N 3.300 2.500 3.500 3.091 2.901 3.292 . 0 0 "[ . 1 . 2]" 1
77 1 60 ARG O 1 64 GLU H 2.300 . 2.500 2.353 2.000 2.607 0.107 17 0 "[ . 1 . 2]" 1
78 1 60 ARG O 1 64 GLU N 3.300 2.500 3.500 3.323 2.978 3.573 0.073 17 0 "[ . 1 . 2]" 1
79 1 61 GLU O 1 65 LYS H 2.300 . 2.500 2.439 2.219 2.604 0.104 4 0 "[ . 1 . 2]" 1
80 1 61 GLU O 1 65 LYS N 3.300 2.500 3.500 3.319 3.115 3.480 . 0 0 "[ . 1 . 2]" 1
81 1 62 LEU O 1 66 ALA H 2.300 . 2.500 1.756 1.709 1.929 0.091 14 0 "[ . 1 . 2]" 1
82 1 62 LEU O 1 66 ALA N 3.300 2.500 3.500 2.710 2.670 2.757 . 0 0 "[ . 1 . 2]" 1
83 1 63 CYS O 1 67 ILE H 2.300 . 2.500 1.808 1.758 2.117 0.042 2 0 "[ . 1 . 2]" 1
84 1 63 CYS O 1 67 ILE N 3.300 2.500 3.500 2.740 2.689 2.946 . 0 0 "[ . 1 . 2]" 1
85 1 64 GLU O 1 68 GLU H 2.300 . 2.500 1.909 1.785 2.158 0.015 3 0 "[ . 1 . 2]" 1
86 1 64 GLU O 1 68 GLU N 3.300 2.500 3.500 2.826 2.704 3.030 . 0 0 "[ . 1 . 2]" 1
87 1 65 LYS O 1 69 VAL H 2.300 . 2.500 1.903 1.731 2.243 0.069 16 0 "[ . 1 . 2]" 1
88 1 65 LYS O 1 69 VAL N 3.300 2.500 3.500 2.842 2.694 3.203 . 0 0 "[ . 1 . 2]" 1
89 1 66 ALA O 1 70 GLY H 2.300 . 2.500 1.724 1.696 1.860 0.104 14 0 "[ . 1 . 2]" 1
90 1 66 ALA O 1 70 GLY N 3.300 2.500 3.500 2.651 2.602 2.803 . 0 0 "[ . 1 . 2]" 1
91 1 67 ILE O 1 71 ARG H 2.300 . 2.500 1.779 1.703 2.001 0.097 3 0 "[ . 1 . 2]" 1
92 1 67 ILE O 1 71 ARG N 3.300 2.500 3.500 2.728 2.633 2.905 . 0 0 "[ . 1 . 2]" 1
93 1 68 GLU O 1 72 GLU H 2.300 . 2.500 2.248 2.065 2.696 0.196 1 0 "[ . 1 . 2]" 1
94 1 68 GLU O 1 72 GLU N 3.300 2.500 3.500 2.997 2.829 3.210 . 0 0 "[ . 1 . 2]" 1
95 1 69 VAL O 1 73 ASN H 2.300 . 2.500 1.926 1.778 2.233 0.022 11 0 "[ . 1 . 2]" 1
96 1 69 VAL O 1 73 ASN N 3.300 2.500 3.500 2.833 2.655 3.100 . 0 0 "[ . 1 . 2]" 1
97 1 70 GLY O 1 74 ARG H 2.300 . 2.500 2.426 2.179 2.730 0.230 1 0 "[ . 1 . 2]" 1
98 1 70 GLY O 1 74 ARG N 3.300 2.500 3.500 2.803 2.657 3.036 . 0 0 "[ . 1 . 2]" 1
99 1 76 ASP O 1 80 ILE H 2.300 . 2.500 2.232 2.137 2.524 0.024 1 0 "[ . 1 . 2]" 1
100 1 76 ASP O 1 80 ILE N 3.300 2.500 3.500 3.131 3.006 3.412 . 0 0 "[ . 1 . 2]" 1
101 1 77 TYR O 1 81 ALA H 2.300 . 2.500 1.890 1.831 2.074 . 0 0 "[ . 1 . 2]" 1
102 1 77 TYR O 1 81 ALA N 3.300 2.500 3.500 2.781 2.730 2.939 . 0 0 "[ . 1 . 2]" 1
103 1 78 ARG O 1 82 LYS H 2.300 . 2.500 2.263 2.040 2.473 . 0 0 "[ . 1 . 2]" 1
104 1 78 ARG O 1 82 LYS N 3.300 2.500 3.500 3.137 2.924 3.308 . 0 0 "[ . 1 . 2]" 1
105 1 79 GLN O 1 83 ALA H 2.300 . 2.500 1.964 1.792 2.100 0.008 11 0 "[ . 1 . 2]" 1
106 1 79 GLN O 1 83 ALA N 3.300 2.500 3.500 2.832 2.655 2.981 . 0 0 "[ . 1 . 2]" 1
107 1 80 ILE O 1 84 TYR H 2.300 . 2.500 1.808 1.758 2.012 0.042 19 0 "[ . 1 . 2]" 1
108 1 80 ILE O 1 84 TYR N 3.300 2.500 3.500 2.752 2.704 2.914 . 0 0 "[ . 1 . 2]" 1
109 1 81 ALA O 1 85 ALA H 2.300 . 2.500 1.893 1.769 1.994 0.031 13 0 "[ . 1 . 2]" 1
110 1 81 ALA O 1 85 ALA N 3.300 2.500 3.500 2.804 2.703 2.899 . 0 0 "[ . 1 . 2]" 1
111 1 82 LYS O 1 86 ARG H 2.300 . 2.500 2.111 1.936 2.353 . 0 0 "[ . 1 . 2]" 1
112 1 82 LYS O 1 86 ARG N 3.300 2.500 3.500 2.974 2.810 3.242 . 0 0 "[ . 1 . 2]" 1
113 1 83 ALA O 1 87 ILE H 2.300 . 2.500 1.871 1.771 2.042 0.029 11 0 "[ . 1 . 2]" 1
114 1 83 ALA O 1 87 ILE N 3.300 2.500 3.500 2.806 2.718 2.973 . 0 0 "[ . 1 . 2]" 1
115 1 84 TYR O 1 88 GLY H 2.300 . 2.500 1.795 1.736 1.988 0.064 11 0 "[ . 1 . 2]" 1
116 1 84 TYR O 1 88 GLY N 3.300 2.500 3.500 2.775 2.710 2.955 . 0 0 "[ . 1 . 2]" 1
117 1 85 ALA O 1 89 ASN H 2.300 . 2.500 1.891 1.730 2.036 0.070 10 0 "[ . 1 . 2]" 1
118 1 85 ALA O 1 89 ASN N 3.300 2.500 3.500 2.708 2.623 2.815 . 0 0 "[ . 1 . 2]" 1
119 1 86 ARG O 1 90 SER H 2.300 . 2.500 1.914 1.800 2.115 0.000 15 0 "[ . 1 . 2]" 1
120 1 86 ARG O 1 90 SER N 3.300 2.500 3.500 2.782 2.676 2.955 . 0 0 "[ . 1 . 2]" 1
121 1 87 ILE O 1 91 TYR H 2.300 . 2.500 2.180 2.092 2.267 . 0 0 "[ . 1 . 2]" 1
122 1 87 ILE O 1 91 TYR N 3.300 2.500 3.500 3.142 3.056 3.221 . 0 0 "[ . 1 . 2]" 1
123 1 88 GLY O 1 92 PHE H 2.300 . 2.500 1.819 1.767 1.958 0.033 8 0 "[ . 1 . 2]" 1
124 1 88 GLY O 1 92 PHE N 3.300 2.500 3.500 2.708 2.662 2.775 . 0 0 "[ . 1 . 2]" 1
125 1 89 ASN O 1 93 LYS H 2.300 . 2.500 2.008 1.796 2.449 0.004 10 0 "[ . 1 . 2]" 1
126 1 89 ASN O 1 93 LYS N 3.300 2.500 3.500 2.853 2.698 3.019 . 0 0 "[ . 1 . 2]" 1
127 1 90 SER O 1 94 GLU H 2.300 . 2.500 2.255 2.092 2.501 0.001 8 0 "[ . 1 . 2]" 1
128 1 90 SER O 1 94 GLU N 3.300 2.500 3.500 3.013 2.896 3.174 . 0 0 "[ . 1 . 2]" 1
129 1 91 TYR O 1 95 GLU H 2.300 . 2.500 2.406 2.251 2.796 0.296 1 0 "[ . 1 . 2]" 1
130 1 91 TYR O 1 95 GLU N 3.300 2.500 3.500 2.873 2.763 3.117 . 0 0 "[ . 1 . 2]" 1
131 1 96 LYS O 1 100 ALA H 2.300 . 2.500 1.942 1.866 2.075 . 0 0 "[ . 1 . 2]" 1
132 1 96 LYS O 1 100 ALA N 3.300 2.500 3.500 2.827 2.770 2.926 . 0 0 "[ . 1 . 2]" 1
133 1 97 TYR O 1 101 ILE H 2.300 . 2.500 1.896 1.804 1.996 . 0 0 "[ . 1 . 2]" 1
134 1 97 TYR O 1 101 ILE N 3.300 2.500 3.500 2.878 2.789 2.978 . 0 0 "[ . 1 . 2]" 1
135 1 98 LYS O 1 102 HIS H 2.300 . 2.500 2.509 2.344 2.755 0.255 1 0 "[ . 1 . 2]" 1
136 1 98 LYS O 1 102 HIS N 3.300 2.500 3.500 3.372 3.204 3.592 0.092 1 0 "[ . 1 . 2]" 1
137 1 99 ASP O 1 103 PHE H 2.300 . 2.500 2.193 1.995 2.383 . 0 0 "[ . 1 . 2]" 1
138 1 99 ASP O 1 103 PHE N 3.300 2.500 3.500 3.161 2.968 3.338 . 0 0 "[ . 1 . 2]" 1
139 1 100 ALA O 1 104 TYR H 2.300 . 2.500 1.911 1.821 2.010 . 0 0 "[ . 1 . 2]" 1
140 1 100 ALA O 1 104 TYR N 3.300 2.500 3.500 2.796 2.720 2.885 . 0 0 "[ . 1 . 2]" 1
141 1 101 ILE O 1 105 ASN H 2.300 . 2.500 1.882 1.800 2.052 . 0 0 "[ . 1 . 2]" 1
142 1 101 ILE O 1 105 ASN N 3.300 2.500 3.500 2.860 2.783 3.032 . 0 0 "[ . 1 . 2]" 1
143 1 102 HIS O 1 106 LYS H 2.300 . 2.500 2.298 2.119 2.505 0.005 15 0 "[ . 1 . 2]" 1
144 1 102 HIS O 1 106 LYS N 3.300 2.500 3.500 3.119 2.930 3.319 . 0 0 "[ . 1 . 2]" 1
145 1 103 PHE O 1 107 SER H 2.300 . 2.500 2.152 1.982 2.362 . 0 0 "[ . 1 . 2]" 1
146 1 103 PHE O 1 107 SER N 3.300 2.500 3.500 2.919 2.700 3.112 . 0 0 "[ . 1 . 2]" 1
147 1 104 TYR O 1 108 LEU H 2.300 . 2.500 1.985 1.795 2.452 0.005 18 0 "[ . 1 . 2]" 1
148 1 104 TYR O 1 108 LEU N 3.300 2.500 3.500 2.931 2.758 3.278 . 0 0 "[ . 1 . 2]" 1
149 1 105 ASN O 1 109 ALA H 2.300 . 2.500 2.109 1.904 2.359 . 0 0 "[ . 1 . 2]" 1
150 1 105 ASN O 1 109 ALA N 3.300 2.500 3.500 2.795 2.688 3.091 . 0 0 "[ . 1 . 2]" 1
151 1 106 LYS O 1 110 GLU H 2.300 . 2.500 2.362 2.131 2.519 0.019 12 0 "[ . 1 . 2]" 1
152 1 106 LYS O 1 110 GLU N 3.300 2.500 3.500 3.167 3.019 3.281 . 0 0 "[ . 1 . 2]" 1
153 1 107 SER O 1 111 HIS H 2.300 . 2.500 1.807 1.751 2.002 0.049 17 0 "[ . 1 . 2]" 1
154 1 107 SER O 1 111 HIS N 3.300 2.500 3.500 2.744 2.688 2.862 . 0 0 "[ . 1 . 2]" 1
155 1 113 THR O 1 117 LEU H 2.300 . 2.500 2.100 1.904 2.275 . 0 0 "[ . 1 . 2]" 1
156 1 113 THR O 1 117 LEU N 3.300 2.500 3.500 3.050 2.880 3.230 . 0 0 "[ . 1 . 2]" 1
157 1 114 PRO O 1 118 LYS H 2.300 . 2.500 1.820 1.758 2.103 0.042 9 0 "[ . 1 . 2]" 1
158 1 114 PRO O 1 118 LYS N 3.300 2.500 3.500 2.744 2.676 2.840 . 0 0 "[ . 1 . 2]" 1
159 1 115 ASP O 1 119 LYS H 2.300 . 2.500 1.875 1.771 2.114 0.029 16 0 "[ . 1 . 2]" 1
160 1 115 ASP O 1 119 LYS N 3.300 2.500 3.500 2.790 2.641 2.953 . 0 0 "[ . 1 . 2]" 1
161 1 116 VAL O 1 120 CYS H 2.300 . 2.500 1.763 1.699 1.946 0.101 8 0 "[ . 1 . 2]" 1
162 1 116 VAL O 1 120 CYS N 3.300 2.500 3.500 2.633 2.576 2.673 . 0 0 "[ . 1 . 2]" 1
163 1 117 LEU O 1 121 GLN H 2.300 . 2.500 2.059 1.913 2.446 . 0 0 "[ . 1 . 2]" 1
164 1 117 LEU O 1 121 GLN N 3.300 2.500 3.500 3.022 2.882 3.376 . 0 0 "[ . 1 . 2]" 1
165 1 118 LYS O 1 122 GLN H 2.300 . 2.500 2.043 1.794 2.522 0.022 6 0 "[ . 1 . 2]" 1
166 1 118 LYS O 1 122 GLN N 3.300 2.500 3.500 2.888 2.725 3.260 . 0 0 "[ . 1 . 2]" 1
167 1 119 LYS O 1 123 ALA H 2.300 . 2.500 1.865 1.766 2.192 0.034 10 0 "[ . 1 . 2]" 1
168 1 119 LYS O 1 123 ALA N 3.300 2.500 3.500 2.816 2.740 3.083 . 0 0 "[ . 1 . 2]" 1
169 1 120 CYS O 1 124 GLU H 2.300 . 2.500 2.366 2.163 2.531 0.031 6 0 "[ . 1 . 2]" 1
170 1 120 CYS O 1 124 GLU N 3.300 2.500 3.500 3.262 3.037 3.460 . 0 0 "[ . 1 . 2]" 1
171 1 121 GLN O 1 125 LYS H 2.300 . 2.500 2.135 1.791 2.508 0.009 8 0 "[ . 1 . 2]" 1
172 1 121 GLN O 1 125 LYS N 3.300 2.500 3.500 3.077 2.771 3.396 . 0 0 "[ . 1 . 2]" 1
173 1 122 GLN O 1 126 ILE H 2.300 . 2.500 1.871 1.770 2.239 0.030 12 0 "[ . 1 . 2]" 1
174 1 122 GLN O 1 126 ILE N 3.300 2.500 3.500 2.795 2.700 3.035 . 0 0 "[ . 1 . 2]" 1
175 1 123 ALA O 1 127 LEU H 2.300 . 2.500 1.867 1.780 2.075 0.020 7 0 "[ . 1 . 2]" 1
176 1 123 ALA O 1 127 LEU N 3.300 2.500 3.500 2.788 2.708 2.949 . 0 0 "[ . 1 . 2]" 1
177 1 124 GLU O 1 128 LYS H 2.300 . 2.500 2.194 1.847 2.504 0.004 6 0 "[ . 1 . 2]" 1
178 1 124 GLU O 1 128 LYS N 3.300 2.500 3.500 3.046 2.773 3.254 . 0 0 "[ . 1 . 2]" 1
179 1 125 LYS O 1 129 GLU H 2.300 . 2.500 2.383 1.988 2.723 0.223 1 0 "[ . 1 . 2]" 1
180 1 125 LYS O 1 129 GLU N 3.300 2.500 3.500 3.165 2.774 3.610 0.110 1 0 "[ . 1 . 2]" 1
181 1 126 ILE O 1 130 GLN H 2.300 . 2.500 2.243 1.875 2.520 0.020 13 0 "[ . 1 . 2]" 1
182 1 126 ILE O 1 130 GLN N 3.300 2.500 3.500 2.962 2.735 3.179 . 0 0 "[ . 1 . 2]" 1
183 1 127 LEU O 1 131 GLU H 2.300 . 2.500 2.258 1.955 2.535 0.035 7 0 "[ . 1 . 2]" 1
184 1 127 LEU O 1 131 GLU N 3.300 2.500 3.500 3.057 2.732 3.376 . 0 0 "[ . 1 . 2]" 1
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