NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368720 |
1axp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1axp
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 95
_Distance_constraint_stats_list.Viol_count 73
_Distance_constraint_stats_list.Viol_total 7.318
_Distance_constraint_stats_list.Viol_max 0.663
_Distance_constraint_stats_list.Viol_rms 0.0281
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0167
_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 DG 0.895 0.663 3 1 "[ + . ]"
1 2 DA 0.238 0.040 3 0 "[ . ]"
1 3 DA 0.229 0.021 3 0 "[ . ]"
1 4 DG 0.048 0.007 5 0 "[ . ]"
1 5 DA 0.043 0.007 6 0 "[ . ]"
1 6 DG 0.020 0.004 5 0 "[ . ]"
1 7 DA 0.024 0.004 5 0 "[ . ]"
1 8 DA 0.005 0.002 1 0 "[ . ]"
1 9 DG 0.016 0.005 6 0 "[ . ]"
1 10 DC 0.009 0.004 2 0 "[ . ]"
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 DG H2' 1 1 DG H8 . 2.400 2.900 2.663 2.478 3.563 0.663 3 1 "[ + . ]" 1
2 1 1 DG H1' 1 1 DG H8 . 3.700 4.200 3.921 3.899 3.926 . 0 0 "[ . ]" 1
3 1 1 DG H3' 1 1 DG H8 . 4.200 5.000 4.659 4.570 5.065 0.065 3 0 "[ . ]" 1
4 1 1 DG H1' 1 1 DG H4' . 2.800 3.200 3.206 3.203 3.208 0.008 6 0 "[ . ]" 1
5 1 1 DG H2'' 1 1 DG H4' . 3.500 4.200 4.091 4.055 4.099 . 0 0 "[ . ]" 1
6 1 1 DG H1' 1 2 DA H8 . 2.500 3.500 3.517 3.512 3.540 0.040 3 0 "[ . ]" 1
7 1 1 DG H2'' 1 2 DA H8 . 2.200 2.700 2.244 2.226 2.257 . 0 0 "[ . ]" 1
8 1 1 DG H2' 1 2 DA H8 . 3.500 5.000 3.550 3.471 3.576 0.029 3 0 "[ . ]" 1
9 1 1 DG H3' 1 2 DA H8 . 4.000 5.800 4.923 4.891 4.937 . 0 0 "[ . ]" 1
10 1 2 DA H1' 1 2 DA H8 . 3.700 4.100 3.913 3.888 3.919 . 0 0 "[ . ]" 1
11 1 2 DA H2' 1 2 DA H8 . 2.400 2.700 2.434 2.416 2.463 . 0 0 "[ . ]" 1
12 1 2 DA H2'' 1 2 DA H8 . 3.500 4.200 3.761 3.743 3.801 . 0 0 "[ . ]" 1
13 1 2 DA H3' 1 2 DA H8 . 4.200 5.000 4.546 4.537 4.553 . 0 0 "[ . ]" 1
14 1 2 DA H1' 1 2 DA H4' . 3.000 3.300 3.002 2.998 3.014 0.002 3 0 "[ . ]" 1
15 1 2 DA H2'' 1 2 DA H4' . 3.500 4.500 4.024 4.020 4.028 . 0 0 "[ . ]" 1
16 1 2 DA H1' 1 3 DA H8 . 2.800 3.800 3.790 3.719 3.806 0.006 4 0 "[ . ]" 1
17 1 2 DA H2'' 1 3 DA H8 . 2.600 3.200 2.586 2.583 2.597 0.017 4 0 "[ . ]" 1
18 1 2 DA H3' 1 3 DA H8 . 4.000 5.800 5.298 5.288 5.317 . 0 0 "[ . ]" 1
19 1 3 DA H1' 1 3 DA H8 . 3.700 4.100 3.923 3.916 3.925 . 0 0 "[ . ]" 1
20 1 3 DA H2' 1 3 DA H8 . 2.300 2.600 2.419 2.401 2.461 . 0 0 "[ . ]" 1
21 1 3 DA H2'' 1 3 DA H8 . 3.500 4.200 3.736 3.710 3.787 . 0 0 "[ . ]" 1
22 1 3 DA H3' 1 3 DA H8 . 4.200 5.000 4.503 4.486 4.520 . 0 0 "[ . ]" 1
23 1 3 DA H1' 1 3 DA H4' . 2.900 3.200 2.885 2.879 2.887 0.021 3 0 "[ . ]" 1
24 1 3 DA H2'' 1 3 DA H4' . 3.500 5.000 3.958 3.946 3.963 . 0 0 "[ . ]" 1
25 1 3 DA H1' 1 4 DG H8 . 2.500 3.600 3.605 3.604 3.607 0.007 5 0 "[ . ]" 1
26 1 3 DA H2'' 1 4 DG H8 . 2.200 2.700 2.436 2.367 2.528 . 0 0 "[ . ]" 1
27 1 3 DA H3' 1 4 DG H8 . 4.000 5.800 5.181 5.108 5.269 . 0 0 "[ . ]" 1
28 1 4 DG H1' 1 4 DG H8 . 3.700 4.100 3.923 3.910 3.927 . 0 0 "[ . ]" 1
29 1 4 DG H2' 1 4 DG H8 . 2.400 2.800 2.533 2.488 2.647 . 0 0 "[ . ]" 1
30 1 4 DG H2'' 1 4 DG H8 . 3.500 4.200 3.846 3.806 3.963 . 0 0 "[ . ]" 1
31 1 4 DG H3' 1 4 DG H8 . 4.000 5.000 4.568 4.544 4.606 . 0 0 "[ . ]" 1
32 1 4 DG H1' 1 4 DG H4' . 2.700 3.100 2.789 2.704 2.835 . 0 0 "[ . ]" 1
33 1 4 DG H2'' 1 4 DG H4' . 3.300 4.300 3.931 3.870 3.953 . 0 0 "[ . ]" 1
34 1 4 DG H1' 1 5 DA H8 . 2.800 3.800 3.797 3.769 3.803 0.003 6 0 "[ . ]" 1
35 1 4 DG H2'' 1 5 DA H8 . 2.300 2.800 2.404 2.298 2.481 0.002 3 0 "[ . ]" 1
36 1 4 DG H3' 1 5 DA H8 . 4.000 5.800 5.127 5.011 5.216 . 0 0 "[ . ]" 1
37 1 5 DA H1' 1 5 DA H8 . 3.700 4.100 3.921 3.911 3.925 . 0 0 "[ . ]" 1
38 1 5 DA H2' 1 5 DA H8 . 2.200 2.900 2.488 2.445 2.526 . 0 0 "[ . ]" 1
39 1 5 DA H3' 1 5 DA H8 . 4.000 5.000 4.494 4.480 4.516 . 0 0 "[ . ]" 1
40 1 5 DA H1' 1 5 DA H4' . 2.900 3.300 2.895 2.893 2.897 0.007 6 0 "[ . ]" 1
41 1 5 DA H2'' 1 5 DA H4' . 3.500 4.500 3.959 3.955 3.967 . 0 0 "[ . ]" 1
42 1 5 DA H1' 1 6 DG H8 . 2.800 3.800 3.773 3.702 3.801 0.001 4 0 "[ . ]" 1
43 1 5 DA H2'' 1 6 DG H8 . 2.200 2.700 2.445 2.373 2.484 . 0 0 "[ . ]" 1
44 1 5 DA H3' 1 6 DG H8 . 4.000 5.800 5.161 5.084 5.204 . 0 0 "[ . ]" 1
45 1 6 DG H1' 1 6 DG H8 . 3.700 4.100 3.924 3.910 3.927 . 0 0 "[ . ]" 1
46 1 6 DG H2' 1 6 DG H8 . 2.400 2.800 2.517 2.455 2.638 . 0 0 "[ . ]" 1
47 1 6 DG H2'' 1 6 DG H8 . 3.500 4.200 3.850 3.799 3.964 . 0 0 "[ . ]" 1
48 1 6 DG H3' 1 6 DG H8 . 4.000 5.000 4.523 4.478 4.592 . 0 0 "[ . ]" 1
49 1 6 DG H1' 1 6 DG H4' . 2.700 3.000 2.786 2.732 2.841 . 0 0 "[ . ]" 1
50 1 6 DG H2'' 1 6 DG H4' . 3.300 4.500 3.914 3.880 3.949 . 0 0 "[ . ]" 1
51 1 6 DG H1' 1 7 DA H8 . 2.800 3.800 3.803 3.801 3.804 0.004 5 0 "[ . ]" 1
52 1 6 DG H2'' 1 7 DA H8 . 2.200 2.700 2.355 2.279 2.395 . 0 0 "[ . ]" 1
53 1 6 DG H3' 1 7 DA H8 . 4.000 5.800 5.066 4.973 5.120 . 0 0 "[ . ]" 1
54 1 7 DA H1' 1 7 DA H8 . 3.700 4.100 3.924 3.912 3.929 . 0 0 "[ . ]" 1
55 1 7 DA H2' 1 7 DA H8 . 2.200 2.500 2.454 2.397 2.492 . 0 0 "[ . ]" 1
56 1 7 DA H2'' 1 7 DA H8 . 3.500 4.200 3.791 3.663 3.847 . 0 0 "[ . ]" 1
57 1 7 DA H3' 1 7 DA H8 . 4.000 5.000 4.493 4.464 4.605 . 0 0 "[ . ]" 1
58 1 7 DA H1' 1 7 DA H4' . 2.800 3.200 2.872 2.835 2.988 . 0 0 "[ . ]" 1
59 1 7 DA H2'' 1 7 DA H4' . 3.500 5.000 3.951 3.923 4.038 . 0 0 "[ . ]" 1
60 1 7 DA H1' 1 8 DA H8 . 2.800 3.800 3.697 3.191 3.802 0.002 1 0 "[ . ]" 1
61 1 7 DA H2'' 1 8 DA H8 . 2.200 2.700 2.334 2.243 2.382 . 0 0 "[ . ]" 1
62 1 7 DA H3' 1 8 DA H8 . 4.000 5.800 4.995 4.714 5.086 . 0 0 "[ . ]" 1
63 1 8 DA H1' 1 8 DA H8 . 3.500 4.100 3.927 3.910 3.933 . 0 0 "[ . ]" 1
64 1 8 DA H2' 1 8 DA H8 . 2.200 2.500 2.464 2.424 2.498 . 0 0 "[ . ]" 1
65 1 8 DA H2'' 1 8 DA H8 . 3.500 4.200 3.796 3.783 3.831 . 0 0 "[ . ]" 1
66 1 8 DA H3' 1 8 DA H8 . 4.000 5.000 4.514 4.423 4.603 . 0 0 "[ . ]" 1
67 1 8 DA H1' 1 8 DA H4' . 2.800 3.300 2.885 2.808 3.205 . 0 0 "[ . ]" 1
68 1 8 DA H2'' 1 8 DA H4' . 3.500 5.000 3.961 3.926 4.047 . 0 0 "[ . ]" 1
69 1 8 DA H1' 1 9 DG H8 . 2.800 3.800 3.637 3.459 3.721 . 0 0 "[ . ]" 1
70 1 8 DA H2'' 1 9 DG H8 . . 2.800 2.347 2.245 2.402 . 0 0 "[ . ]" 1
71 1 8 DA H3' 1 9 DG H8 . 4.000 5.800 5.075 4.935 5.144 . 0 0 "[ . ]" 1
72 1 9 DG H1' 1 9 DG H8 . 3.500 4.100 3.925 3.918 3.929 . 0 0 "[ . ]" 1
73 1 9 DG H2' 1 9 DG H8 . 2.100 2.800 2.494 2.464 2.536 . 0 0 "[ . ]" 1
74 1 9 DG H3' 1 9 DG H8 . 4.000 5.000 4.642 4.613 4.683 . 0 0 "[ . ]" 1
75 1 9 DG H1' 1 9 DG H4' . 2.900 3.300 2.902 2.895 2.931 0.005 6 0 "[ . ]" 1
76 1 9 DG H2'' 1 9 DG H4' . 3.500 4.500 4.008 4.002 4.015 . 0 0 "[ . ]" 1
77 1 9 DG H1' 1 10 DC H6 . 2.700 3.700 3.405 3.166 3.476 . 0 0 "[ . ]" 1
78 1 9 DG H2'' 1 10 DC H6 . . 2.900 2.256 2.240 2.283 . 0 0 "[ . ]" 1
79 1 10 DC H1' 1 10 DC H6 . 3.500 3.900 3.732 3.723 3.735 . 0 0 "[ . ]" 1
80 1 10 DC H2' 1 10 DC H6 . 2.200 2.800 2.324 2.308 2.342 . 0 0 "[ . ]" 1
81 1 10 DC H3' 1 10 DC H6 . 3.800 4.500 4.221 4.189 4.246 . 0 0 "[ . ]" 1
82 1 10 DC H1' 1 10 DC H4' . 2.900 3.500 2.967 2.896 3.124 0.004 2 0 "[ . ]" 1
83 1 10 DC H2'' 1 10 DC H4' . 3.500 5.000 3.990 3.968 4.035 . 0 0 "[ . ]" 1
84 1 9 DG H8 1 10 DC H5 . 3.500 4.500 3.775 3.704 3.860 . 0 0 "[ . ]" 1
85 1 3 DA H2 1 4 DG H1' . 3.500 5.000 3.908 3.870 3.952 . 0 0 "[ . ]" 1
86 1 7 DA H2 1 8 DA H1' . 3.500 5.000 3.989 3.800 4.580 . 0 0 "[ . ]" 1
87 1 1 DG H8 1 2 DA H8 . 4.500 6.500 4.936 4.804 5.573 . 0 0 "[ . ]" 1
88 1 2 DA H8 1 3 DA H8 . 4.500 6.500 4.727 4.673 4.811 . 0 0 "[ . ]" 1
89 1 3 DA H8 1 4 DG H8 . 4.500 6.500 4.526 4.499 4.598 0.001 2 0 "[ . ]" 1
90 1 4 DG H8 1 5 DA H8 . 4.500 6.500 4.821 4.762 4.906 . 0 0 "[ . ]" 1
91 1 5 DA H8 1 6 DG H8 . 4.500 6.500 4.707 4.616 4.808 . 0 0 "[ . ]" 1
92 1 6 DG H8 1 7 DA H8 . 4.500 6.500 4.766 4.685 4.946 . 0 0 "[ . ]" 1
93 1 7 DA H8 1 8 DA H8 . 4.500 6.500 4.739 4.524 5.235 . 0 0 "[ . ]" 1
94 1 8 DA H8 1 9 DG H8 . 4.500 6.500 4.618 4.541 4.695 . 0 0 "[ . ]" 1
95 1 9 DG H8 1 10 DC H6 . 4.500 6.500 5.033 4.858 5.219 . 0 0 "[ . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.100
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0042
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0042
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 7 DA 0.017 0.010 4 0 "[ . ]"
1 8 DA 0.017 0.010 4 0 "[ . ]"
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 7 DA H2 1 8 DA H2 . . 4.000 3.998 3.981 4.010 0.010 4 0 "[ . ]" 2
stop_
save_
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