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 |
|
|
650330 |
6noa   |
30560 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6noa
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 86
_Distance_constraint_stats_list.Viol_count 305
_Distance_constraint_stats_list.Viol_total 253.850
_Distance_constraint_stats_list.Viol_max 0.379
_Distance_constraint_stats_list.Viol_rms 0.0614
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0295
_Distance_constraint_stats_list.Viol_average_violations_only 0.0832
_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 1 G 1.312 0.113 3 0 "[ . 1]"
1 2 G 0.031 0.008 5 0 "[ . 1]"
1 3 C 0.051 0.031 9 0 "[ . 1]"
1 4 A 0.067 0.038 3 0 "[ . 1]"
1 5 G 0.085 0.043 9 0 "[ . 1]"
1 6 U 2.806 0.196 3 0 "[ . 1]"
1 8 U 0.426 0.067 5 0 "[ . 1]"
1 9 A 0.544 0.085 9 0 "[ . 1]"
1 10 G 1.447 0.121 8 0 "[ . 1]"
1 11 U 8.926 0.379 1 0 "[ . 1]"
1 14 G 0.481 0.072 8 0 "[ . 1]"
1 15 A 0.024 0.015 4 0 "[ . 1]"
1 16 A 0.295 0.076 9 0 "[ . 1]"
1 18 U 3.120 0.186 8 0 "[ . 1]"
1 19 G 2.180 0.143 1 0 "[ . 1]"
1 21 A 1.674 0.149 10 0 "[ . 1]"
1 22 A 0.979 0.146 10 0 "[ . 1]"
1 23 A 0.938 0.133 6 0 "[ . 1]"
1 35 U 0.938 0.133 6 0 "[ . 1]"
1 36 U 0.979 0.146 10 0 "[ . 1]"
1 37 U 1.674 0.149 10 0 "[ . 1]"
1 38 C 2.180 0.143 1 0 "[ . 1]"
1 39 A 3.120 0.186 8 0 "[ . 1]"
1 42 U 0.295 0.076 9 0 "[ . 1]"
1 43 U 0.024 0.015 4 0 "[ . 1]"
1 44 C 0.481 0.072 8 0 "[ . 1]"
1 47 U 8.926 0.379 1 0 "[ . 1]"
1 48 C 1.447 0.121 8 0 "[ . 1]"
1 49 U 0.544 0.085 9 0 "[ . 1]"
1 50 A 0.426 0.067 5 0 "[ . 1]"
1 51 A 2.806 0.196 3 0 "[ . 1]"
1 52 C 0.085 0.043 9 0 "[ . 1]"
1 53 U 0.067 0.038 3 0 "[ . 1]"
1 54 G 0.051 0.031 9 0 "[ . 1]"
1 55 C 0.031 0.008 5 0 "[ . 1]"
1 56 C 1.312 0.113 3 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 1 G H1 1 56 C N3 1.950 . 2.150 2.001 1.921 2.052 . 0 0 "[ . 1]" 1
2 1 1 G H21 1 56 C O2 1.860 . 2.060 2.085 2.003 2.123 0.063 2 0 "[ . 1]" 1
3 1 1 G N1 1 56 C N3 2.950 2.750 3.150 2.910 2.834 2.955 . 0 0 "[ . 1]" 1
4 1 1 G N2 1 56 C O2 2.860 2.660 3.060 3.090 3.010 3.126 0.066 2 0 "[ . 1]" 1
5 1 1 G O6 1 56 C H41 1.910 . 2.110 2.175 2.136 2.223 0.113 3 0 "[ . 1]" 1
6 1 1 G O6 1 56 C N4 2.910 2.710 3.110 2.997 2.963 3.069 . 0 0 "[ . 1]" 1
7 1 2 G H1 1 55 C N3 1.950 . 2.150 1.993 1.953 2.060 . 0 0 "[ . 1]" 1
8 1 2 G H21 1 55 C O2 1.860 . 2.060 1.866 1.804 1.950 . 0 0 "[ . 1]" 1
9 1 2 G N1 1 55 C N3 2.950 2.750 3.150 3.001 2.961 3.070 . 0 0 "[ . 1]" 1
10 1 2 G N2 1 55 C O2 2.860 2.660 3.060 2.847 2.784 2.944 . 0 0 "[ . 1]" 1
11 1 2 G O6 1 55 C H41 1.910 . 2.110 2.105 2.072 2.118 0.008 5 0 "[ . 1]" 1
12 1 2 G O6 1 55 C N4 2.910 2.710 3.110 3.087 3.055 3.104 . 0 0 "[ . 1]" 1
13 1 3 C H41 1 54 G O6 1.910 . 2.110 2.087 2.066 2.113 0.003 9 0 "[ . 1]" 1
14 1 3 C N3 1 54 G H1 1.950 . 2.150 1.902 1.842 1.977 . 0 0 "[ . 1]" 1
15 1 3 C N3 1 54 G N1 2.950 2.750 3.150 2.908 2.844 2.984 . 0 0 "[ . 1]" 1
16 1 3 C N4 1 54 G O6 2.910 2.710 3.110 3.082 3.057 3.107 . 0 0 "[ . 1]" 1
17 1 3 C O2 1 54 G H21 1.860 . 2.060 1.727 1.674 1.856 . 0 0 "[ . 1]" 1
18 1 3 C O2 1 54 G N2 2.860 2.660 3.060 2.707 2.629 2.848 0.031 9 0 "[ . 1]" 1
19 1 4 A H61 1 53 U O4 1.920 . 2.120 2.035 1.928 2.158 0.038 3 0 "[ . 1]" 1
20 1 4 A N1 1 53 U H3 1.730 . 1.930 1.797 1.760 1.893 . 0 0 "[ . 1]" 1
21 1 4 A N1 1 53 U N3 2.730 2.530 2.930 2.791 2.756 2.888 . 0 0 "[ . 1]" 1
22 1 4 A N6 1 53 U O4 2.920 2.720 3.120 2.995 2.909 3.082 . 0 0 "[ . 1]" 1
23 1 5 G H1 1 52 C N3 1.950 . 2.150 1.856 1.788 1.975 . 0 0 "[ . 1]" 1
24 1 5 G H21 1 52 C O2 1.860 . 2.060 1.794 1.688 1.939 . 0 0 "[ . 1]" 1
25 1 5 G N1 1 52 C N3 2.950 2.750 3.150 2.831 2.767 2.924 . 0 0 "[ . 1]" 1
26 1 5 G N2 1 52 C O2 2.860 2.660 3.060 2.772 2.656 2.923 0.004 5 0 "[ . 1]" 1
27 1 5 G O6 1 52 C H41 1.910 . 2.110 2.096 2.072 2.153 0.043 9 0 "[ . 1]" 1
28 1 5 G O6 1 52 C N4 2.910 2.710 3.110 3.034 2.999 3.090 . 0 0 "[ . 1]" 1
29 1 6 U H3 1 51 A N1 1.730 . 1.930 2.040 1.956 2.126 0.196 3 0 "[ . 1]" 1
30 1 6 U N3 1 51 A N1 2.730 2.530 2.930 3.021 2.949 3.085 0.155 3 0 "[ . 1]" 1
31 1 6 U O4 1 51 A H61 1.920 . 2.120 1.731 1.689 1.765 0.031 6 0 "[ . 1]" 1
32 1 6 U O4 1 51 A N6 2.920 2.720 3.120 2.648 2.581 2.688 0.139 3 0 "[ . 1]" 1
33 1 8 U H3 1 50 A N1 1.730 . 1.930 1.876 1.755 1.996 0.066 5 0 "[ . 1]" 1
34 1 8 U N3 1 50 A N1 2.730 2.530 2.930 2.863 2.745 2.997 0.067 5 0 "[ . 1]" 1
35 1 8 U O4 1 50 A H61 1.920 . 2.120 1.801 1.661 1.958 0.059 10 0 "[ . 1]" 1
36 1 8 U O4 1 50 A N6 2.920 2.720 3.120 2.770 2.659 2.957 0.061 10 0 "[ . 1]" 1
37 1 9 A H61 1 49 U O4 1.920 . 2.120 2.135 2.048 2.205 0.085 9 0 "[ . 1]" 1
38 1 9 A N1 1 49 U H3 1.730 . 1.930 1.849 1.795 1.935 0.005 10 0 "[ . 1]" 1
39 1 9 A N1 1 49 U N3 2.730 2.530 2.930 2.850 2.792 2.937 0.007 10 0 "[ . 1]" 1
40 1 9 A N6 1 49 U O4 2.920 2.720 3.120 3.121 3.045 3.189 0.069 5 0 "[ . 1]" 1
41 1 10 G H1 1 48 C N3 1.950 . 2.150 1.851 1.796 1.937 . 0 0 "[ . 1]" 1
42 1 10 G H21 1 48 C O2 1.860 . 2.060 1.754 1.659 1.824 0.001 4 0 "[ . 1]" 1
43 1 10 G N1 1 48 C N3 2.950 2.750 3.150 2.832 2.772 2.927 . 0 0 "[ . 1]" 1
44 1 10 G N2 1 48 C O2 2.860 2.660 3.060 2.571 2.539 2.593 0.121 8 0 "[ . 1]" 1
45 1 10 G O6 1 48 C H41 1.910 . 2.110 2.134 2.087 2.157 0.047 6 0 "[ . 1]" 1
46 1 10 G O6 1 48 C N4 2.910 2.710 3.110 3.138 3.094 3.167 0.057 8 0 "[ . 1]" 1
47 1 11 U H3 1 47 U O4 1.950 . 2.050 2.194 2.100 2.272 0.222 5 0 "[ . 1]" 1
48 1 11 U N3 1 47 U O4 2.950 2.850 3.050 3.167 3.077 3.242 0.192 5 0 "[ . 1]" 1
49 1 11 U O2 1 47 U H3 1.980 . 2.080 2.400 2.338 2.459 0.379 1 0 "[ . 1]" 1
50 1 11 U O2 1 47 U N3 2.980 2.880 3.080 3.392 3.340 3.457 0.377 1 0 "[ . 1]" 1
51 1 14 G H1 1 44 C N3 1.950 . 2.150 1.899 1.851 1.955 . 0 0 "[ . 1]" 1
52 1 14 G H21 1 44 C O2 1.860 . 2.060 1.694 1.632 1.794 0.028 10 0 "[ . 1]" 1
53 1 14 G N1 1 44 C N3 2.950 2.750 3.150 2.900 2.854 2.957 . 0 0 "[ . 1]" 1
54 1 14 G N2 1 44 C O2 2.860 2.660 3.060 2.652 2.588 2.758 0.072 8 0 "[ . 1]" 1
55 1 14 G O6 1 44 C H41 1.910 . 2.110 2.128 2.100 2.152 0.042 4 0 "[ . 1]" 1
56 1 14 G O6 1 44 C N4 2.910 2.710 3.110 3.104 3.084 3.133 0.023 4 0 "[ . 1]" 1
57 1 15 A H61 1 43 U O4 1.920 . 2.120 2.038 1.857 2.135 0.015 4 0 "[ . 1]" 1
58 1 15 A N1 1 43 U H3 1.730 . 1.930 1.785 1.767 1.812 . 0 0 "[ . 1]" 1
59 1 15 A N1 1 43 U N3 2.730 2.530 2.930 2.776 2.761 2.794 . 0 0 "[ . 1]" 1
60 1 15 A N6 1 43 U O4 2.920 2.720 3.120 3.010 2.857 3.102 . 0 0 "[ . 1]" 1
61 1 16 A H61 1 42 U O4 1.920 . 2.120 2.118 1.971 2.196 0.076 9 0 "[ . 1]" 1
62 1 16 A N1 1 42 U H3 1.730 . 1.930 1.760 1.734 1.786 . 0 0 "[ . 1]" 1
63 1 16 A N1 1 42 U N3 2.730 2.530 2.930 2.750 2.720 2.782 . 0 0 "[ . 1]" 1
64 1 16 A N6 1 42 U O4 2.920 2.720 3.120 3.051 2.947 3.124 0.004 5 0 "[ . 1]" 1
65 1 18 U H3 1 39 A N1 1.730 . 1.930 2.056 1.967 2.106 0.176 8 0 "[ . 1]" 1
66 1 18 U N3 1 39 A N1 2.730 2.530 2.930 3.065 2.975 3.116 0.186 8 0 "[ . 1]" 1
67 1 18 U O4 1 39 A H61 1.920 . 2.120 1.718 1.682 1.784 0.038 3 0 "[ . 1]" 1
68 1 18 U O4 1 39 A N6 2.920 2.720 3.120 2.690 2.645 2.774 0.075 3 0 "[ . 1]" 1
69 1 19 G H1 1 38 C N3 1.950 . 2.150 2.118 2.098 2.144 . 0 0 "[ . 1]" 1
70 1 19 G H21 1 38 C O2 1.860 . 2.060 2.173 2.126 2.203 0.143 1 0 "[ . 1]" 1
71 1 19 G N1 1 38 C N3 2.950 2.750 3.150 3.127 3.104 3.155 0.005 5 0 "[ . 1]" 1
72 1 19 G N2 1 38 C O2 2.860 2.660 3.060 3.165 3.117 3.202 0.142 1 0 "[ . 1]" 1
73 1 19 G O6 1 38 C H41 1.910 . 2.110 2.008 1.976 2.061 . 0 0 "[ . 1]" 1
74 1 19 G O6 1 38 C N4 2.910 2.710 3.110 3.000 2.975 3.049 . 0 0 "[ . 1]" 1
75 1 21 A H61 1 37 U O4 1.920 . 2.120 2.211 2.167 2.265 0.145 10 0 "[ . 1]" 1
76 1 21 A N1 1 37 U H3 1.730 . 1.930 1.841 1.784 1.876 . 0 0 "[ . 1]" 1
77 1 21 A N1 1 37 U N3 2.730 2.530 2.930 2.741 2.701 2.765 . 0 0 "[ . 1]" 1
78 1 21 A N6 1 37 U O4 2.920 2.720 3.120 3.196 3.125 3.269 0.149 10 0 "[ . 1]" 1
79 1 22 A H61 1 36 U O4 1.920 . 2.120 2.189 2.133 2.266 0.146 10 0 "[ . 1]" 1
80 1 22 A N1 1 36 U H3 1.730 . 1.930 1.719 1.688 1.757 . 0 0 "[ . 1]" 1
81 1 22 A N1 1 36 U N3 2.730 2.530 2.930 2.725 2.695 2.758 . 0 0 "[ . 1]" 1
82 1 22 A N6 1 36 U O4 2.920 2.720 3.120 3.142 3.088 3.227 0.107 10 0 "[ . 1]" 1
83 1 23 A H61 1 35 U O4 1.920 . 2.120 1.852 1.764 1.959 . 0 0 "[ . 1]" 1
84 1 23 A N1 1 35 U H3 1.730 . 1.930 1.976 1.793 2.063 0.133 6 0 "[ . 1]" 1
85 1 23 A N1 1 35 U N3 2.730 2.530 2.930 2.895 2.767 2.950 0.020 6 0 "[ . 1]" 1
86 1 23 A N6 1 35 U O4 2.920 2.720 3.120 2.708 2.659 2.779 0.061 3 0 "[ . 1]" 1
stop_
save_
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