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 |
|
|
375060 |
1ew1   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ew1
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 35
_Distance_constraint_stats_list.Viol_count 210
_Distance_constraint_stats_list.Viol_total 358.903
_Distance_constraint_stats_list.Viol_max 1.042
_Distance_constraint_stats_list.Viol_rms 0.1560
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1025
_Distance_constraint_stats_list.Viol_average_violations_only 0.1709
_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 DT 6.595 0.168 9 0 "[ . 1]"
1 2 DA 6.322 0.317 7 0 "[ . 1]"
1 3 DC 13.849 1.042 8 10 [***-***+**]
1 4 DG 9.123 0.361 4 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 DT H2' 1 1 DT H6 2.600 2.300 2.900 2.242 2.237 2.246 0.063 1 0 "[ . 1]" 1
2 1 1 DT H2'' 1 1 DT H6 3.380 3.080 3.680 3.763 3.760 3.765 0.085 3 0 "[ . 1]" 1
3 1 1 DT H1' 1 1 DT H6 3.310 3.010 3.610 3.705 3.704 3.707 0.097 9 0 "[ . 1]" 1
4 1 1 DT H3' 1 1 DT H6 3.220 2.920 3.520 2.924 2.910 2.953 0.010 9 0 "[ . 1]" 1
5 1 2 DA H2' 1 2 DA H8 2.510 2.210 2.810 2.019 2.011 2.024 0.199 8 0 "[ . 1]" 1
6 1 2 DA H2'' 1 2 DA H8 2.990 2.690 3.290 3.584 3.576 3.607 0.317 7 0 "[ . 1]" 1
7 1 2 DA H1' 1 2 DA H8 3.480 3.180 3.780 3.825 3.822 3.828 0.048 5 0 "[ . 1]" 1
8 1 2 DA H3' 1 2 DA H8 3.610 3.210 4.010 3.672 3.595 3.726 . 0 0 "[ . 1]" 1
9 1 2 DA H4' 1 2 DA H8 4.590 4.090 5.090 5.093 5.049 5.112 0.022 9 0 "[ . 1]" 1
10 1 3 DC H1' 1 3 DC H6 3.180 2.880 3.480 3.665 3.664 3.666 0.186 7 0 "[ . 1]" 1
11 1 3 DC H3' 1 3 DC H6 3.080 2.780 3.380 2.766 2.086 2.867 0.694 8 1 "[ . + 1]" 1
12 1 3 DC Q2' 1 3 DC H5 3.930 3.530 4.330 4.033 4.031 4.036 . 0 0 "[ . 1]" 1
13 1 4 DG H2' 1 4 DG H8 2.660 2.360 2.960 2.166 2.161 2.169 0.199 3 0 "[ . 1]" 1
14 1 4 DG H2'' 1 4 DG H8 3.180 2.880 3.480 3.752 3.748 3.754 0.274 5 0 "[ . 1]" 1
15 1 4 DG H1' 1 4 DG H8 3.100 2.800 3.400 3.759 3.757 3.761 0.361 4 0 "[ . 1]" 1
16 1 4 DG H3' 1 4 DG H8 3.140 2.840 3.440 2.992 2.946 3.042 . 0 0 "[ . 1]" 1
17 1 1 DT H1' 1 1 DT H2' 3.400 3.100 3.700 2.935 2.932 2.939 0.168 9 0 "[ . 1]" 1
18 1 1 DT H1' 1 1 DT H2'' 2.760 2.460 3.060 2.298 2.297 2.298 0.163 5 0 "[ . 1]" 1
19 1 1 DT H1' 1 1 DT H3' 3.770 3.370 4.170 4.049 4.046 4.053 . 0 0 "[ . 1]" 1
20 1 2 DA H1' 1 2 DA H2' 3.090 2.790 3.390 2.930 2.922 2.937 . 0 0 "[ . 1]" 1
21 1 2 DA H1' 1 2 DA H2'' 2.540 2.240 2.840 2.240 2.236 2.245 0.004 8 0 "[ . 1]" 1
22 1 2 DA H1' 1 2 DA H3' 3.560 3.160 3.960 3.980 3.976 3.987 0.027 7 0 "[ . 1]" 1
23 1 2 DA H1' 1 2 DA H4' 3.150 2.850 3.450 3.373 3.345 3.390 . 0 0 "[ . 1]" 1
24 1 3 DC H1' 1 3 DC Q2' . 2.750 2.810 2.161 2.159 2.162 0.591 10 10 [***-*****+] 1
25 1 3 DC H1' 1 3 DC H3' 3.900 3.500 4.300 4.140 4.002 5.342 1.042 8 1 "[ . + 1]" 1
26 1 4 DG H1' 1 4 DG H2' 2.950 2.650 3.250 2.859 2.852 2.868 . 0 0 "[ . 1]" 1
27 1 4 DG H1' 1 4 DG H2'' 2.480 2.180 2.780 2.226 2.225 2.226 . 0 0 "[ . 1]" 1
28 1 4 DG H1' 1 4 DG H3' 3.550 3.150 3.950 3.986 3.983 3.988 0.038 8 0 "[ . 1]" 1
29 1 4 DG H1' 1 4 DG H4' 3.070 2.770 3.370 3.422 3.409 3.430 0.060 7 0 "[ . 1]" 1
30 1 1 DT H2' 1 1 DT H3' 2.650 2.350 2.950 2.258 2.257 2.259 0.093 3 0 "[ . 1]" 1
31 1 1 DT H2'' 1 1 DT H3' 3.030 2.730 3.330 2.863 2.857 2.867 . 0 0 "[ . 1]" 1
32 1 2 DA H2' 1 2 DA H3' 2.620 2.320 2.920 2.248 2.247 2.250 0.073 8 0 "[ . 1]" 1
33 1 2 DA H2'' 1 2 DA H3' 2.790 2.490 3.090 2.809 2.798 2.818 . 0 0 "[ . 1]" 1
34 1 3 DC Q2' 1 3 DC H3' 2.620 2.560 2.920 2.351 2.180 3.878 0.958 8 1 "[ . + 1]" 1
35 1 4 DG H2'' 1 4 DG H3' 3.060 2.760 3.360 2.883 2.877 2.892 . 0 0 "[ . 1]" 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 19
_Distance_constraint_stats_list.Viol_count 84
_Distance_constraint_stats_list.Viol_total 100.199
_Distance_constraint_stats_list.Viol_max 3.078
_Distance_constraint_stats_list.Viol_rms 0.2325
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0527
_Distance_constraint_stats_list.Viol_average_violations_only 0.1193
_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 1 DT 0.043 0.008 8 0 "[ . 1]"
1 2 DA 4.446 0.130 8 0 "[ . 1]"
1 3 DC 9.977 3.078 8 1 "[ . + 1]"
1 4 DG 5.574 3.078 8 1 "[ . + 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 DT H1' 1 2 DA H4' 4.450 4.050 4.850 4.756 4.562 4.858 0.008 8 0 "[ . 1]" 2
2 1 1 DT H2'' 1 2 DA H4' 4.400 4.000 4.800 4.247 4.027 4.426 . 0 0 "[ . 1]" 2
3 1 1 DT H2' 1 2 DA H8 3.980 3.580 4.380 4.300 4.182 4.380 0.000 2 0 "[ . 1]" 2
4 1 1 DT H2'' 1 2 DA H8 3.840 3.440 4.240 3.547 3.443 3.716 . 0 0 "[ . 1]" 2
5 1 1 DT H3' 1 2 DA H8 4.060 3.660 4.460 4.314 4.103 4.464 0.004 2 0 "[ . 1]" 2
6 1 1 DT H1' 1 2 DA H5' 4.000 3.500 4.500 3.711 3.536 3.921 . 0 0 "[ . 1]" 2
7 1 1 DT H2'' 1 2 DA H5' 3.900 3.500 4.300 3.544 3.493 3.699 0.007 1 0 "[ . 1]" 2
8 1 2 DA H2'' 1 3 DC H6 3.680 3.280 4.080 3.281 3.271 3.296 0.009 3 0 "[ . 1]" 2
9 1 2 DA H3' 1 3 DC H6 3.540 3.140 3.940 3.995 3.986 4.004 0.064 3 0 "[ . 1]" 2
10 1 2 DA H2' 1 3 DC H6 3.770 3.370 4.170 3.623 3.613 3.640 . 0 0 "[ . 1]" 2
11 1 2 DA H8 1 3 DC H5 4.180 3.780 4.580 4.658 4.649 4.674 0.094 8 0 "[ . 1]" 2
12 1 2 DA H2' 1 3 DC H5 4.230 3.830 4.630 3.705 3.700 3.710 0.130 8 0 "[ . 1]" 2
13 1 2 DA H2'' 1 3 DC H5 4.050 3.650 4.450 4.453 4.437 4.461 0.011 3 0 "[ . 1]" 2
14 1 2 DA H3' 1 3 DC H5 3.710 3.310 4.110 3.887 3.800 3.954 . 0 0 "[ . 1]" 2
15 1 2 DA H1' 1 3 DC H4' 4.450 4.050 4.850 4.917 4.910 4.926 0.076 8 0 "[ . 1]" 2
16 1 2 DA H2'' 1 3 DC H4' 4.400 4.000 4.800 3.892 3.877 3.901 0.123 10 0 "[ . 1]" 2
17 1 3 DC Q2' 1 4 DG H8 4.090 3.690 4.260 3.444 3.233 3.729 0.457 3 0 "[ . 1]" 2
18 1 3 DC H3' 1 4 DG H8 3.900 3.500 4.300 4.274 3.612 7.378 3.078 8 1 "[ . + 1]" 2
19 1 3 DC Q2' 1 4 DG H4' 4.500 4.000 5.000 4.607 4.192 4.835 . 0 0 "[ . 1]" 2
stop_
save_
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