NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524007 |
2lfu   |
16679 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lfu
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 82
_Distance_constraint_stats_list.Viol_count 265
_Distance_constraint_stats_list.Viol_total 108.226
_Distance_constraint_stats_list.Viol_max 0.247
_Distance_constraint_stats_list.Viol_rms 0.0291
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0132
_Distance_constraint_stats_list.Viol_average_violations_only 0.0408
_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 73 GLY 1.059 0.151 1 0 "[ . 1]"
1 75 ALA 0.217 0.058 6 0 "[ . 1]"
1 77 TYR 0.319 0.084 9 0 "[ . 1]"
1 78 ASN 0.180 0.044 6 0 "[ . 1]"
1 79 GLY 0.226 0.050 10 0 "[ . 1]"
1 80 GLU 0.828 0.247 8 0 "[ . 1]"
1 81 VAL 1.657 0.194 3 0 "[ . 1]"
1 82 LEU 0.228 0.084 9 0 "[ . 1]"
1 83 HIS 0.641 0.131 1 0 "[ . 1]"
1 94 THR 0.641 0.131 1 0 "[ . 1]"
1 96 GLY 1.657 0.194 3 0 "[ . 1]"
1 97 ARG 1.069 0.130 7 0 "[ . 1]"
1 98 PHE 0.226 0.050 10 0 "[ . 1]"
1 99 ALA 0.171 0.039 9 0 "[ . 1]"
1 100 ALA 0.319 0.084 9 0 "[ . 1]"
1 101 LYS 0.554 0.109 6 0 "[ . 1]"
1 102 VAL 0.217 0.058 6 0 "[ . 1]"
1 103 ASP 0.394 0.083 10 0 "[ . 1]"
1 104 PHE 1.059 0.151 1 0 "[ . 1]"
1 108 SER 0.394 0.083 10 0 "[ . 1]"
1 109 VAL 0.054 0.021 1 0 "[ . 1]"
1 110 ASP 0.554 0.109 6 0 "[ . 1]"
1 112 ILE 0.171 0.039 9 0 "[ . 1]"
1 114 ASP 1.069 0.130 7 0 "[ . 1]"
1 127 LYS 0.397 0.084 2 0 "[ . 1]"
1 128 ALA 0.054 0.021 1 0 "[ . 1]"
1 135 PHE 0.049 0.026 8 0 "[ . 1]"
1 137 GLY 0.265 0.049 2 0 "[ . 1]"
1 138 THR 0.397 0.084 2 0 "[ . 1]"
1 147 VAL 0.265 0.049 2 0 "[ . 1]"
1 148 SER 0.406 0.070 1 0 "[ . 1]"
1 149 GLY 0.049 0.026 8 0 "[ . 1]"
1 150 ARG 0.423 0.053 3 0 "[ . 1]"
1 152 TYR 0.599 0.143 9 0 "[ . 1]"
1 158 GLU 0.599 0.143 9 0 "[ . 1]"
1 159 VAL 0.293 0.049 9 0 "[ . 1]"
1 160 ALA 0.423 0.053 3 0 "[ . 1]"
1 161 GLY 0.708 0.080 1 0 "[ . 1]"
1 162 LYS 0.406 0.070 1 0 "[ . 1]"
1 163 TYR 0.087 0.061 6 0 "[ . 1]"
1 176 GLY 0.087 0.061 6 0 "[ . 1]"
1 177 VAL 0.228 0.084 9 0 "[ . 1]"
1 178 PHE 0.708 0.080 1 0 "[ . 1]"
1 179 ALA 0.828 0.247 8 0 "[ . 1]"
1 180 GLY 0.293 0.049 9 0 "[ . 1]"
1 181 LYS 0.180 0.044 6 0 "[ . 1]"
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 73 GLY O 1 104 PHE H 1.800 . 2.300 1.795 1.699 1.869 0.101 1 0 "[ . 1]" 1
2 1 73 GLY O 1 104 PHE N 2.800 2.800 3.300 2.724 2.649 2.800 0.151 1 0 "[ . 1]" 1
3 1 75 ALA H 1 102 VAL O 1.800 . 2.300 1.838 1.783 1.908 0.017 6 0 "[ . 1]" 1
4 1 75 ALA N 1 102 VAL O 2.800 2.800 3.300 2.796 2.742 2.867 0.058 6 0 "[ . 1]" 1
5 1 75 ALA O 1 102 VAL H 1.800 . 2.300 1.993 1.803 2.213 . 0 0 "[ . 1]" 1
6 1 75 ALA O 1 102 VAL N 2.800 2.800 3.300 2.954 2.758 3.175 0.042 10 0 "[ . 1]" 1
7 1 77 TYR H 1 100 ALA O 1.800 . 2.300 2.096 1.818 2.326 0.026 9 0 "[ . 1]" 1
8 1 77 TYR N 1 100 ALA O 2.800 2.800 3.300 3.005 2.785 3.219 0.015 3 0 "[ . 1]" 1
9 1 77 TYR O 1 100 ALA H 1.800 . 2.300 2.084 1.866 2.314 0.014 2 0 "[ . 1]" 1
10 1 77 TYR O 1 100 ALA N 2.800 2.800 3.300 2.791 2.716 2.940 0.084 9 0 "[ . 1]" 1
11 1 78 ASN H 1 181 LYS O 1.800 . 2.300 1.856 1.786 2.000 0.014 6 0 "[ . 1]" 1
12 1 78 ASN N 1 181 LYS O 2.800 2.800 3.300 2.812 2.756 2.947 0.044 6 0 "[ . 1]" 1
13 1 78 ASN O 1 181 LYS H 1.800 . 2.300 1.862 1.806 1.942 . 0 0 "[ . 1]" 1
14 1 78 ASN O 1 181 LYS N 2.800 2.800 3.300 2.808 2.776 2.860 0.024 4 0 "[ . 1]" 1
15 1 79 GLY H 1 98 PHE O 1.800 . 2.300 1.839 1.796 1.884 0.004 8 0 "[ . 1]" 1
16 1 79 GLY N 1 98 PHE O 2.800 2.800 3.300 2.789 2.766 2.856 0.034 8 0 "[ . 1]" 1
17 1 79 GLY O 1 98 PHE H 1.800 . 2.300 2.168 2.060 2.350 0.050 10 0 "[ . 1]" 1
18 1 79 GLY O 1 98 PHE N 2.800 2.800 3.300 3.059 2.943 3.226 . 0 0 "[ . 1]" 1
19 1 80 GLU O 1 179 ALA H 1.800 . 2.300 2.350 2.173 2.547 0.247 8 0 "[ . 1]" 1
20 1 80 GLU O 1 179 ALA N 2.800 2.800 3.300 3.242 3.101 3.378 0.078 8 0 "[ . 1]" 1
21 1 81 VAL H 1 96 GLY O 1.800 . 2.300 1.897 1.732 2.080 0.068 4 0 "[ . 1]" 1
22 1 81 VAL N 1 96 GLY O 2.800 2.800 3.300 2.855 2.699 3.011 0.101 4 0 "[ . 1]" 1
23 1 81 VAL O 1 96 GLY H 1.800 . 2.300 1.802 1.667 2.028 0.133 9 0 "[ . 1]" 1
24 1 81 VAL O 1 96 GLY N 2.800 2.800 3.300 2.740 2.606 2.933 0.194 3 0 "[ . 1]" 1
25 1 82 LEU H 1 177 VAL O 1.800 . 2.300 1.923 1.817 2.000 . 0 0 "[ . 1]" 1
26 1 82 LEU N 1 177 VAL O 2.800 2.800 3.300 2.784 2.716 2.838 0.084 9 0 "[ . 1]" 1
27 1 82 LEU O 1 177 VAL H 1.800 . 2.300 2.002 1.880 2.210 . 0 0 "[ . 1]" 1
28 1 82 LEU O 1 177 VAL N 2.800 2.800 3.300 2.919 2.799 3.161 0.001 6 0 "[ . 1]" 1
29 1 83 HIS H 1 94 THR O 1.800 . 2.300 2.177 1.706 2.431 0.131 1 0 "[ . 1]" 1
30 1 83 HIS N 1 94 THR O 2.800 2.800 3.300 3.105 2.682 3.351 0.118 10 0 "[ . 1]" 1
31 1 97 ARG H 1 114 ASP O 1.800 . 2.300 2.031 1.763 2.430 0.130 7 0 "[ . 1]" 1
32 1 97 ARG N 1 114 ASP O 2.800 2.800 3.300 2.975 2.741 3.403 0.103 7 0 "[ . 1]" 1
33 1 97 ARG O 1 114 ASP H 1.800 . 2.300 1.940 1.790 2.188 0.010 3 0 "[ . 1]" 1
34 1 97 ARG O 1 114 ASP N 2.800 2.800 3.300 2.783 2.690 2.960 0.110 4 0 "[ . 1]" 1
35 1 99 ALA H 1 112 ILE O 1.800 . 2.300 2.054 1.935 2.202 . 0 0 "[ . 1]" 1
36 1 99 ALA N 1 112 ILE O 2.800 2.800 3.300 2.978 2.877 3.135 . 0 0 "[ . 1]" 1
37 1 99 ALA O 1 112 ILE H 1.800 . 2.300 1.838 1.791 1.903 0.009 2 0 "[ . 1]" 1
38 1 99 ALA O 1 112 ILE N 2.800 2.800 3.300 2.791 2.761 2.834 0.039 9 0 "[ . 1]" 1
39 1 101 LYS H 1 110 ASP O 1.800 . 2.300 1.981 1.815 2.295 . 0 0 "[ . 1]" 1
40 1 101 LYS N 1 110 ASP O 2.800 2.800 3.300 2.815 2.691 3.074 0.109 6 0 "[ . 1]" 1
41 1 101 LYS O 1 110 ASP H 1.800 . 2.300 1.947 1.802 2.077 . 0 0 "[ . 1]" 1
42 1 101 LYS O 1 110 ASP N 2.800 2.800 3.300 2.797 2.741 2.918 0.059 10 0 "[ . 1]" 1
43 1 103 ASP H 1 108 SER O 1.800 . 2.300 2.027 1.793 2.203 0.007 10 0 "[ . 1]" 1
44 1 103 ASP N 1 108 SER O 2.800 2.800 3.300 2.895 2.717 3.092 0.083 10 0 "[ . 1]" 1
45 1 103 ASP O 1 108 SER H 1.800 . 2.300 2.258 1.978 2.367 0.067 3 0 "[ . 1]" 1
46 1 103 ASP O 1 108 SER N 2.800 2.800 3.300 3.203 2.934 3.302 0.002 5 0 "[ . 1]" 1
47 1 109 VAL H 1 128 ALA O 1.800 . 2.300 1.936 1.806 2.207 . 0 0 "[ . 1]" 1
48 1 109 VAL N 1 128 ALA O 2.800 2.800 3.300 2.887 2.779 3.163 0.021 1 0 "[ . 1]" 1
49 1 109 VAL O 1 128 ALA H 1.800 . 2.300 2.184 2.068 2.304 0.004 6 0 "[ . 1]" 1
50 1 109 VAL O 1 128 ALA N 2.800 2.800 3.300 3.151 3.038 3.272 . 0 0 "[ . 1]" 1
51 1 127 LYS H 1 138 THR O 1.800 . 2.300 2.251 1.960 2.384 0.084 2 0 "[ . 1]" 1
52 1 127 LYS N 1 138 THR O 2.800 2.800 3.300 3.149 2.902 3.256 . 0 0 "[ . 1]" 1
53 1 127 LYS O 1 138 THR H 1.800 . 2.300 2.200 1.902 2.351 0.051 3 0 "[ . 1]" 1
54 1 127 LYS O 1 138 THR N 2.800 2.800 3.300 3.119 2.856 3.284 . 0 0 "[ . 1]" 1
55 1 135 PHE H 1 149 GLY O 1.800 . 2.300 2.077 1.900 2.326 0.026 8 0 "[ . 1]" 1
56 1 135 PHE N 1 149 GLY O 2.800 2.800 3.300 2.997 2.844 3.240 . 0 0 "[ . 1]" 1
57 1 135 PHE O 1 149 GLY H 1.800 . 2.300 2.131 1.966 2.307 0.007 5 0 "[ . 1]" 1
58 1 135 PHE O 1 149 GLY N 2.800 2.800 3.300 3.024 2.862 3.214 . 0 0 "[ . 1]" 1
59 1 137 GLY H 1 147 VAL O 1.800 . 2.300 1.834 1.775 2.045 0.025 2 0 "[ . 1]" 1
60 1 137 GLY N 1 147 VAL O 2.800 2.800 3.300 2.800 2.751 3.010 0.049 2 0 "[ . 1]" 1
61 1 137 GLY O 1 147 VAL H 1.800 . 2.300 1.967 1.835 2.276 . 0 0 "[ . 1]" 1
62 1 137 GLY O 1 147 VAL N 2.800 2.800 3.300 2.922 2.814 3.225 . 0 0 "[ . 1]" 1
63 1 148 SER H 1 162 LYS O 1.800 . 2.300 1.983 1.902 2.076 . 0 0 "[ . 1]" 1
64 1 148 SER N 1 162 LYS O 2.800 2.800 3.300 2.941 2.862 3.036 . 0 0 "[ . 1]" 1
65 1 148 SER O 1 162 LYS H 1.800 . 2.300 1.890 1.777 2.041 0.023 2 0 "[ . 1]" 1
66 1 148 SER O 1 162 LYS N 2.800 2.800 3.300 2.770 2.730 2.831 0.070 1 0 "[ . 1]" 1
67 1 150 ARG H 1 160 ALA O 1.800 . 2.300 1.814 1.770 1.926 0.030 2 0 "[ . 1]" 1
68 1 150 ARG N 1 160 ALA O 2.800 2.800 3.300 2.777 2.747 2.843 0.053 3 0 "[ . 1]" 1
69 1 150 ARG O 1 160 ALA H 1.800 . 2.300 2.128 1.950 2.313 0.013 8 0 "[ . 1]" 1
70 1 150 ARG O 1 160 ALA N 2.800 2.800 3.300 3.093 2.926 3.267 . 0 0 "[ . 1]" 1
71 1 152 TYR H 1 158 GLU O 1.800 . 2.300 2.355 2.247 2.443 0.143 9 0 "[ . 1]" 1
72 1 152 TYR N 1 158 GLU O 2.800 2.800 3.300 3.132 2.947 3.253 . 0 0 "[ . 1]" 1
73 1 159 VAL H 1 180 GLY O 1.800 . 2.300 2.159 1.968 2.341 0.041 1 0 "[ . 1]" 1
74 1 159 VAL N 1 180 GLY O 2.800 2.800 3.300 3.108 2.942 3.280 . 0 0 "[ . 1]" 1
75 1 159 VAL O 1 180 GLY H 1.800 . 2.300 1.832 1.774 1.976 0.026 4 0 "[ . 1]" 1
76 1 159 VAL O 1 180 GLY N 2.800 2.800 3.300 2.796 2.751 2.900 0.049 9 0 "[ . 1]" 1
77 1 161 GLY H 1 178 PHE O 1.800 . 2.300 1.911 1.824 2.012 . 0 0 "[ . 1]" 1
78 1 161 GLY N 1 178 PHE O 2.800 2.800 3.300 2.872 2.781 2.971 0.019 3 0 "[ . 1]" 1
79 1 161 GLY O 1 178 PHE H 1.800 . 2.300 1.785 1.749 1.835 0.051 1 0 "[ . 1]" 1
80 1 161 GLY O 1 178 PHE N 2.800 2.800 3.300 2.751 2.720 2.771 0.080 1 0 "[ . 1]" 1
81 1 163 TYR H 1 176 GLY O 1.800 . 2.300 2.016 1.794 2.220 0.006 6 0 "[ . 1]" 1
82 1 163 TYR N 1 176 GLY O 2.800 2.800 3.300 2.957 2.739 3.105 0.061 6 0 "[ . 1]" 1
stop_
save_
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