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 |
|
|
553770 |
2lye   |
18722 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lye
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 69
_Distance_constraint_stats_list.Viol_count 286
_Distance_constraint_stats_list.Viol_total 236.131
_Distance_constraint_stats_list.Viol_max 0.159
_Distance_constraint_stats_list.Viol_rms 0.0220
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0086
_Distance_constraint_stats_list.Viol_average_violations_only 0.0413
_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 GLY 0.033 0.018 5 0 "[ . 1 . 2]"
1 2 VAL 0.014 0.014 13 0 "[ . 1 . 2]"
1 3 CYS 1.965 0.126 4 0 "[ . 1 . 2]"
1 4 ARG 0.630 0.089 19 0 "[ . 1 . 2]"
1 5 CYS 2.543 0.132 1 0 "[ . 1 . 2]"
1 6 VAL 1.770 0.145 17 0 "[ . 1 . 2]"
1 7 CYS 2.082 0.103 20 0 "[ . 1 . 2]"
1 8 ARG 1.741 0.081 18 0 "[ . 1 . 2]"
1 9 ARG 0.497 0.060 1 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 2.012 0.103 20 0 "[ . 1 . 2]"
1 13 ARG 0.437 0.047 20 0 "[ . 1 . 2]"
1 14 CYS 2.705 0.159 19 0 "[ . 1 . 2]"
1 15 VAL 1.786 0.159 19 0 "[ . 1 . 2]"
1 16 CYS 2.094 0.097 3 0 "[ . 1 . 2]"
1 17 ARG 2.125 0.126 4 0 "[ . 1 . 2]"
1 18 ARG 0.645 0.069 5 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 5 CYS H 1 5 CYS HB2 3.000 . 4.200 2.602 2.438 2.723 . 0 0 "[ . 1 . 2]" 1
2 1 6 VAL H 1 6 VAL HB 2.610 . 3.420 2.903 2.536 3.565 0.145 17 0 "[ . 1 . 2]" 1
3 1 7 CYS H 1 7 CYS HB2 2.920 . 4.040 2.584 2.421 2.666 . 0 0 "[ . 1 . 2]" 1
4 1 11 VAL H 1 11 VAL HB 2.735 . 3.670 2.544 2.480 2.598 . 0 0 "[ . 1 . 2]" 1
5 1 12 CYS H 1 12 CYS HB2 2.640 . 3.480 2.528 2.278 2.650 . 0 0 "[ . 1 . 2]" 1
6 1 12 CYS H 1 12 CYS HB3 2.920 . 4.040 3.680 3.539 3.756 . 0 0 "[ . 1 . 2]" 1
7 1 9 ARG HA 1 10 GLY H 2.380 . 2.960 2.747 2.545 2.921 . 0 0 "[ . 1 . 2]" 1
8 1 11 VAL HA 1 12 CYS H 2.350 . 2.900 2.160 2.097 2.252 . 0 0 "[ . 1 . 2]" 1
9 1 8 ARG H 1 11 VAL HB 2.845 . 3.890 3.591 3.417 3.857 . 0 0 "[ . 1 . 2]" 1
10 1 12 CYS HA 1 13 ARG H 2.210 . 2.620 2.064 1.879 2.121 . 0 0 "[ . 1 . 2]" 1
11 1 8 ARG H 1 12 CYS HA 2.455 . 3.110 3.142 2.968 3.191 0.081 18 0 "[ . 1 . 2]" 1
12 1 7 CYS HA 1 12 CYS HA 2.180 . 2.560 1.945 1.897 1.978 0.103 20 0 "[ . 1 . 2]" 1
13 1 12 CYS HB2 1 13 ARG H 3.015 . 4.230 4.187 4.044 4.277 0.047 20 0 "[ . 1 . 2]" 1
14 1 12 CYS HB3 1 13 ARG H 2.580 . 3.360 3.285 3.065 3.367 0.007 19 0 "[ . 1 . 2]" 1
15 1 12 CYS HA 1 12 CYS HB3 2.315 . 2.830 2.473 2.414 2.645 . 0 0 "[ . 1 . 2]" 1
16 1 7 CYS HA 1 13 ARG H 2.485 . 3.170 3.165 2.968 3.212 0.042 19 0 "[ . 1 . 2]" 1
17 1 13 ARG HA 1 14 CYS H 2.610 . 3.420 2.209 2.116 2.264 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS HA 1 6 VAL H 2.100 . 2.400 2.047 1.912 2.177 . 0 0 "[ . 1 . 2]" 1
19 1 5 CYS HB2 1 6 VAL H 2.825 . 3.850 3.924 3.874 3.982 0.132 1 0 "[ . 1 . 2]" 1
20 1 6 VAL HA 1 7 CYS H 2.520 . 3.240 2.207 2.156 2.273 . 0 0 "[ . 1 . 2]" 1
21 1 7 CYS HA 1 8 ARG H 2.100 . 2.400 2.032 1.847 2.131 . 0 0 "[ . 1 . 2]" 1
22 1 7 CYS HA 1 7 CYS HB3 2.380 . 2.960 2.428 2.376 2.550 . 0 0 "[ . 1 . 2]" 1
23 1 9 ARG HA 1 9 ARG HB3 2.410 . 3.020 3.031 3.017 3.042 0.022 20 0 "[ . 1 . 2]" 1
24 1 5 CYS HB3 1 6 VAL H 2.425 . 3.050 2.970 2.740 3.103 0.053 11 0 "[ . 1 . 2]" 1
25 1 7 CYS HB3 1 8 ARG H 2.410 . 3.020 3.042 2.905 3.100 0.080 8 0 "[ . 1 . 2]" 1
26 1 8 ARG H 1 11 VAL H 2.610 . 3.420 3.171 2.977 3.301 . 0 0 "[ . 1 . 2]" 1
27 1 10 GLY H 1 11 VAL H 2.425 . 3.050 2.697 2.523 2.804 . 0 0 "[ . 1 . 2]" 1
28 1 11 VAL QG 1 12 CYS H 4.670 . 7.540 2.887 2.487 3.061 . 0 0 "[ . 1 . 2]" 1
29 1 9 ARG QD 1 11 VAL QG 5.140 . 8.480 4.880 3.476 5.635 . 0 0 "[ . 1 . 2]" 1
30 1 6 VAL QG 1 13 ARG H 4.700 . 7.600 3.745 3.047 4.565 . 0 0 "[ . 1 . 2]" 1
31 1 8 ARG H 1 8 ARG QG 3.370 . 4.940 3.995 2.486 4.190 . 0 0 "[ . 1 . 2]" 1
32 1 8 ARG QG 1 9 ARG HB3 2.485 . 3.170 3.158 2.973 3.230 0.060 1 0 "[ . 1 . 2]" 1
33 1 10 GLY H 1 10 GLY QA 2.145 . 2.490 2.243 2.223 2.260 . 0 0 "[ . 1 . 2]" 1
34 1 13 ARG H 1 13 ARG QG 3.570 . 5.340 3.353 2.205 4.110 . 0 0 "[ . 1 . 2]" 1
35 1 14 CYS H 1 14 CYS HB2 3.000 . 4.200 2.604 2.383 2.701 . 0 0 "[ . 1 . 2]" 1
36 1 15 VAL H 1 15 VAL HB 2.610 . 3.420 2.657 2.526 3.223 . 0 0 "[ . 1 . 2]" 1
37 1 16 CYS H 1 16 CYS HB2 2.920 . 4.040 2.584 2.510 2.699 . 0 0 "[ . 1 . 2]" 1
38 1 2 VAL H 1 2 VAL HB 2.735 . 3.670 2.565 2.463 2.660 . 0 0 "[ . 1 . 2]" 1
39 1 3 CYS H 1 3 CYS HB2 2.640 . 3.480 2.526 2.439 2.595 . 0 0 "[ . 1 . 2]" 1
40 1 3 CYS H 1 3 CYS HB3 2.920 . 4.040 3.686 3.630 3.728 . 0 0 "[ . 1 . 2]" 1
41 1 1 GLY H1 1 18 ARG HA 2.380 . 2.960 2.724 2.407 2.978 0.018 5 0 "[ . 1 . 2]" 1
42 1 2 VAL HA 1 3 CYS H 2.350 . 2.900 2.160 2.097 2.225 . 0 0 "[ . 1 . 2]" 1
43 1 2 VAL HB 1 17 ARG H 2.845 . 3.890 3.615 3.173 3.904 0.014 13 0 "[ . 1 . 2]" 1
44 1 3 CYS HA 1 4 ARG H 2.210 . 2.620 2.095 2.009 2.186 . 0 0 "[ . 1 . 2]" 1
45 1 3 CYS HA 1 17 ARG H 2.455 . 3.110 3.149 2.959 3.236 0.126 4 0 "[ . 1 . 2]" 1
46 1 3 CYS HA 1 16 CYS HA 2.180 . 2.560 1.956 1.903 2.007 0.097 3 0 "[ . 1 . 2]" 1
47 1 3 CYS HB2 1 4 ARG H 3.015 . 4.230 4.176 4.024 4.242 0.012 8 0 "[ . 1 . 2]" 1
48 1 3 CYS HB3 1 4 ARG H 2.580 . 3.360 3.235 2.964 3.367 0.007 14 0 "[ . 1 . 2]" 1
49 1 3 CYS HA 1 3 CYS HB3 2.315 . 2.830 2.488 2.432 2.535 . 0 0 "[ . 1 . 2]" 1
50 1 4 ARG H 1 16 CYS HA 2.485 . 3.170 3.165 2.850 3.259 0.089 19 0 "[ . 1 . 2]" 1
51 1 4 ARG HA 1 5 CYS H 2.610 . 3.420 2.189 2.101 2.288 . 0 0 "[ . 1 . 2]" 1
52 1 14 CYS HA 1 15 VAL H 2.100 . 2.400 2.008 1.818 2.109 . 0 0 "[ . 1 . 2]" 1
53 1 14 CYS HB2 1 15 VAL H 2.825 . 3.850 3.936 3.901 4.009 0.159 19 0 "[ . 1 . 2]" 1
54 1 15 VAL HA 1 16 CYS H 2.520 . 3.240 2.191 2.123 2.277 . 0 0 "[ . 1 . 2]" 1
55 1 16 CYS HA 1 17 ARG H 2.100 . 2.400 2.059 1.983 2.157 . 0 0 "[ . 1 . 2]" 1
56 1 16 CYS HA 1 16 CYS HB3 2.380 . 2.960 2.437 2.387 2.494 . 0 0 "[ . 1 . 2]" 1
57 1 18 ARG HA 1 18 ARG HB3 2.410 . 3.020 3.029 3.019 3.043 0.023 17 0 "[ . 1 . 2]" 1
58 1 14 CYS HB3 1 15 VAL H 2.425 . 3.050 2.988 2.876 3.066 0.016 11 0 "[ . 1 . 2]" 1
59 1 16 CYS HB3 1 17 ARG H 2.410 . 3.020 3.043 2.855 3.082 0.062 7 0 "[ . 1 . 2]" 1
60 1 2 VAL H 1 17 ARG H 2.610 . 3.420 3.202 2.985 3.352 . 0 0 "[ . 1 . 2]" 1
61 1 1 GLY H1 1 2 VAL H 2.425 . 3.050 2.669 2.407 2.840 . 0 0 "[ . 1 . 2]" 1
62 1 2 VAL QG 1 3 CYS H 4.670 . 7.540 2.859 2.555 3.031 . 0 0 "[ . 1 . 2]" 1
63 1 2 VAL QG 1 17 ARG QD 5.140 . 8.480 5.268 3.984 6.230 . 0 0 "[ . 1 . 2]" 1
64 1 4 ARG H 1 15 VAL QG 4.700 . 7.600 4.037 2.945 4.316 . 0 0 "[ . 1 . 2]" 1
65 1 17 ARG H 1 17 ARG QG 3.370 . 4.940 3.801 2.535 4.191 . 0 0 "[ . 1 . 2]" 1
66 1 17 ARG QG 1 18 ARG HB3 2.485 . 3.170 3.169 3.041 3.239 0.069 5 0 "[ . 1 . 2]" 1
67 1 1 GLY H1 1 1 GLY QA 2.145 . 2.490 2.252 2.235 2.281 . 0 0 "[ . 1 . 2]" 1
68 1 4 ARG H 1 4 ARG QG 3.570 . 5.340 3.340 2.206 4.191 . 0 0 "[ . 1 . 2]" 1
69 1 5 CYS HA 1 14 CYS HA 2.180 . 102.180 1.956 1.894 2.017 0.106 8 0 "[ . 1 . 2]" 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 16
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 47.794
_Distance_constraint_stats_list.Viol_max 0.073
_Distance_constraint_stats_list.Viol_rms 0.0145
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0269
_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 2 VAL 1.091 0.073 7 0 "[ . 1 . 2]"
1 4 ARG 0.327 0.035 20 0 "[ . 1 . 2]"
1 6 VAL 0.107 0.026 1 0 "[ . 1 . 2]"
1 8 ARG 0.865 0.054 11 0 "[ . 1 . 2]"
1 11 VAL 0.865 0.054 11 0 "[ . 1 . 2]"
1 13 ARG 0.107 0.026 1 0 "[ . 1 . 2]"
1 15 VAL 0.327 0.035 20 0 "[ . 1 . 2]"
1 17 ARG 1.091 0.073 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 2 VAL H 1 17 ARG O 1.900 . 2.000 2.008 1.863 2.073 0.073 7 0 "[ . 1 . 2]" 2
2 1 2 VAL N 1 17 ARG O 2.400 . 3.000 2.921 2.792 3.000 . 0 0 "[ . 1 . 2]" 2
3 1 2 VAL O 1 17 ARG H 1.900 . 2.000 1.785 1.742 1.887 0.058 19 0 "[ . 1 . 2]" 2
4 1 2 VAL O 1 17 ARG N 2.400 . 3.000 2.764 2.728 2.858 . 0 0 "[ . 1 . 2]" 2
5 1 4 ARG H 1 15 VAL O 1.900 . 2.000 1.832 1.766 1.913 0.034 15 0 "[ . 1 . 2]" 2
6 1 4 ARG N 1 15 VAL O 2.400 . 3.000 2.806 2.737 2.885 . 0 0 "[ . 1 . 2]" 2
7 1 4 ARG O 1 15 VAL H 1.900 . 2.000 1.825 1.765 1.919 0.035 20 0 "[ . 1 . 2]" 2
8 1 4 ARG O 1 15 VAL N 2.400 . 3.000 2.796 2.740 2.881 . 0 0 "[ . 1 . 2]" 2
9 1 6 VAL H 1 13 ARG O 1.900 . 2.000 1.864 1.785 1.975 0.015 4 0 "[ . 1 . 2]" 2
10 1 6 VAL N 1 13 ARG O 2.400 . 3.000 2.829 2.751 2.952 . 0 0 "[ . 1 . 2]" 2
11 1 6 VAL O 1 13 ARG H 1.900 . 2.000 1.850 1.774 1.999 0.026 1 0 "[ . 1 . 2]" 2
12 1 6 VAL O 1 13 ARG N 2.400 . 3.000 2.819 2.743 2.983 . 0 0 "[ . 1 . 2]" 2
13 1 8 ARG H 1 11 VAL O 1.900 . 2.000 1.779 1.746 1.826 0.054 11 0 "[ . 1 . 2]" 2
14 1 8 ARG N 1 11 VAL O 2.400 . 3.000 2.759 2.727 2.803 . 0 0 "[ . 1 . 2]" 2
15 1 8 ARG O 1 11 VAL H 1.900 . 2.000 2.009 1.928 2.045 0.045 17 0 "[ . 1 . 2]" 2
16 1 8 ARG O 1 11 VAL N 2.400 . 3.000 2.920 2.835 2.972 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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