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 |
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376722 |
1fuv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fuv
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 75
_Distance_constraint_stats_list.Viol_count 213
_Distance_constraint_stats_list.Viol_total 502.590
_Distance_constraint_stats_list.Viol_max 0.254
_Distance_constraint_stats_list.Viol_rms 0.0517
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0186
_Distance_constraint_stats_list.Viol_average_violations_only 0.1242
_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 ALA 0.000 0.000 . 0 "[ . 1 . ]"
1 2 CYS 3.983 0.190 19 0 "[ . 1 . ]"
1 3 ASP 13.527 0.235 15 0 "[ . 1 . ]"
1 4 CYS 4.411 0.235 15 0 "[ . 1 . ]"
1 5 ARG 10.153 0.225 1 0 "[ . 1 . ]"
1 6 GLY 3.735 0.213 1 0 "[ . 1 . ]"
1 7 ASP 6.349 0.225 1 0 "[ . 1 . ]"
1 8 CYS 0.054 0.030 1 0 "[ . 1 . ]"
1 9 PHE 6.423 0.220 13 0 "[ . 1 . ]"
1 10 CYS 2.135 0.254 2 0 "[ . 1 . ]"
1 11 GLY 2.135 0.254 2 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 ALA HA 1 2 CYS H 3.300 . 3.300 2.630 2.501 2.843 . 0 0 "[ . 1 . ]" 1
2 1 1 ALA HA 1 2 CYS HA 5.000 . 5.000 4.609 4.587 4.635 . 0 0 "[ . 1 . ]" 1
3 1 1 ALA HA 1 2 CYS QB 6.000 3.000 6.880 4.057 3.727 4.714 . 0 0 "[ . 1 . ]" 1
4 1 1 ALA MB 1 2 CYS H 3.300 . 4.830 2.212 2.038 2.443 . 0 0 "[ . 1 . ]" 1
5 1 1 ALA MB 1 2 CYS HA 5.000 . 6.530 3.971 3.912 4.019 . 0 0 "[ . 1 . ]" 1
6 1 1 ALA MB 1 2 CYS QB 6.000 3.000 8.280 4.215 3.980 4.603 . 0 0 "[ . 1 . ]" 1
7 1 1 ALA MB 1 3 ASP H 5.000 . 6.530 3.616 3.226 3.762 . 0 0 "[ . 1 . ]" 1
8 1 1 ALA MB 1 3 ASP HA 5.000 . 6.530 5.170 4.984 5.343 . 0 0 "[ . 1 . ]" 1
9 1 2 CYS H 1 3 ASP H 3.300 . 3.300 3.435 3.203 3.490 0.190 19 0 "[ . 1 . ]" 1
10 1 2 CYS H 1 3 ASP HA 5.000 . 5.000 4.613 4.465 4.752 . 0 0 "[ . 1 . ]" 1
11 1 2 CYS HA 1 3 ASP H 3.300 . 3.300 2.429 2.377 2.592 . 0 0 "[ . 1 . ]" 1
12 1 2 CYS HA 1 3 ASP QB 5.000 . 5.880 4.563 4.443 4.737 . 0 0 "[ . 1 . ]" 1
13 1 2 CYS HA 1 4 CYS H 6.000 3.000 6.000 4.704 4.494 4.974 . 0 0 "[ . 1 . ]" 1
14 1 2 CYS HA 1 5 ARG HA 6.000 3.000 6.000 6.069 6.037 6.099 0.099 6 0 "[ . 1 . ]" 1
15 1 2 CYS QB 1 3 ASP H 5.000 . 5.880 3.926 3.893 3.990 . 0 0 "[ . 1 . ]" 1
16 1 2 CYS QB 1 3 ASP QB 6.000 3.000 7.780 5.094 4.925 5.242 . 0 0 "[ . 1 . ]" 1
17 1 3 ASP H 1 3 ASP QB 3.300 . 3.920 2.447 2.267 2.567 . 0 0 "[ . 1 . ]" 1
18 1 3 ASP H 1 4 CYS H 3.300 . 3.300 2.392 2.024 2.565 . 0 0 "[ . 1 . ]" 1
19 1 3 ASP H 1 5 ARG H 5.000 . 5.000 5.038 4.961 5.111 0.111 14 0 "[ . 1 . ]" 1
20 1 3 ASP H 1 7 ASP H 6.000 3.000 6.000 6.043 5.999 6.093 0.093 1 0 "[ . 1 . ]" 1
21 1 3 ASP H 1 9 PHE H 5.000 . 5.000 5.164 5.099 5.220 0.220 13 0 "[ . 1 . ]" 1
22 1 3 ASP HA 1 4 CYS H 3.300 . 3.300 3.524 3.510 3.535 0.235 15 0 "[ . 1 . ]" 1
23 1 3 ASP HA 1 5 ARG HA 6.000 3.000 6.000 6.099 6.062 6.143 0.143 13 0 "[ . 1 . ]" 1
24 1 3 ASP QB 1 4 CYS H 5.000 . 5.880 2.130 2.014 2.343 . 0 0 "[ . 1 . ]" 1
25 1 4 CYS H 1 4 CYS QB 3.300 . 3.920 2.518 2.451 2.576 . 0 0 "[ . 1 . ]" 1
26 1 4 CYS H 1 5 ARG H 5.000 . 5.000 3.875 3.760 3.971 . 0 0 "[ . 1 . ]" 1
27 1 4 CYS HA 1 5 ARG HA 5.000 . 5.000 4.692 4.675 4.712 . 0 0 "[ . 1 . ]" 1
28 1 4 CYS HA 1 5 ARG QB 5.000 . 5.880 4.312 4.152 4.467 . 0 0 "[ . 1 . ]" 1
29 1 4 CYS HA 1 5 ARG QG 5.000 . 5.880 3.865 3.487 4.220 . 0 0 "[ . 1 . ]" 1
30 1 4 CYS QB 1 5 ARG H 5.000 . 5.880 1.801 1.771 1.863 0.029 8 0 "[ . 1 . ]" 1
31 1 4 CYS QB 1 5 ARG HA 5.000 . 6.030 4.139 4.065 4.176 . 0 0 "[ . 1 . ]" 1
32 1 5 ARG H 1 5 ARG QB 3.300 . 3.920 2.708 2.617 3.240 . 0 0 "[ . 1 . ]" 1
33 1 5 ARG H 1 5 ARG QG 3.300 . 4.180 3.483 2.155 3.790 . 0 0 "[ . 1 . ]" 1
34 1 5 ARG H 1 6 GLY H 3.300 . 3.300 2.720 1.981 3.051 . 0 0 "[ . 1 . ]" 1
35 1 5 ARG H 1 7 ASP HA 5.000 . 5.000 5.120 5.081 5.225 0.225 1 0 "[ . 1 . ]" 1
36 1 5 ARG HA 1 5 ARG QG 3.300 . 4.180 2.198 1.976 3.309 . 0 0 "[ . 1 . ]" 1
37 1 5 ARG HA 1 6 GLY H 3.300 . 3.300 3.497 3.475 3.513 0.213 1 0 "[ . 1 . ]" 1
38 1 5 ARG HA 1 6 GLY QA 5.000 . 5.880 4.299 4.281 4.337 . 0 0 "[ . 1 . ]" 1
39 1 5 ARG HA 1 9 PHE HA 6.000 3.000 6.000 5.343 4.226 5.708 . 0 0 "[ . 1 . ]" 1
40 1 5 ARG QB 1 5 ARG QH 5.000 . 5.880 3.797 2.806 4.144 . 0 0 "[ . 1 . ]" 1
41 1 5 ARG QB 1 6 GLY H 3.300 . 4.180 2.117 1.892 3.212 . 0 0 "[ . 1 . ]" 1
42 1 5 ARG QD 1 5 ARG QH 2.700 . 3.320 2.407 2.079 2.661 . 0 0 "[ . 1 . ]" 1
43 1 5 ARG QG 1 5 ARG QH 3.300 . 3.920 2.502 2.032 2.962 . 0 0 "[ . 1 . ]" 1
44 1 5 ARG QG 1 6 GLY H 5.000 . 5.880 3.725 1.821 3.985 . 0 0 "[ . 1 . ]" 1
45 1 6 GLY H 1 7 ASP H 3.300 . 3.300 2.442 1.837 2.845 . 0 0 "[ . 1 . ]" 1
46 1 6 GLY H 1 7 ASP HA 6.000 3.000 6.000 4.857 4.519 5.156 . 0 0 "[ . 1 . ]" 1
47 1 6 GLY H 1 8 CYS H 6.000 3.000 6.000 4.283 3.568 4.887 . 0 0 "[ . 1 . ]" 1
48 1 6 GLY QA 1 7 ASP H 3.300 . 4.180 2.907 2.842 2.953 . 0 0 "[ . 1 . ]" 1
49 1 6 GLY QA 1 7 ASP HA 5.000 . 5.880 4.052 4.036 4.065 . 0 0 "[ . 1 . ]" 1
50 1 7 ASP H 1 7 ASP QB 3.300 . 3.920 2.409 2.256 2.575 . 0 0 "[ . 1 . ]" 1
51 1 7 ASP H 1 8 CYS H 3.300 . 3.300 2.109 1.956 2.564 . 0 0 "[ . 1 . ]" 1
52 1 7 ASP HA 1 8 CYS HA 5.000 . 5.000 4.649 4.623 4.671 . 0 0 "[ . 1 . ]" 1
53 1 7 ASP HA 1 8 CYS QB 5.000 . 5.880 5.454 5.412 5.599 . 0 0 "[ . 1 . ]" 1
54 1 7 ASP HA 1 9 PHE H 6.000 3.000 6.000 3.646 3.568 3.814 . 0 0 "[ . 1 . ]" 1
55 1 7 ASP HA 1 9 PHE HA 6.000 3.000 6.000 6.171 6.139 6.202 0.202 7 0 "[ . 1 . ]" 1
56 1 7 ASP QB 1 8 CYS H 5.000 . 5.880 2.387 1.975 2.554 . 0 0 "[ . 1 . ]" 1
57 1 8 CYS H 1 8 CYS QB 3.300 . 3.920 2.343 2.287 2.639 . 0 0 "[ . 1 . ]" 1
58 1 8 CYS H 1 9 PHE H 3.300 . 3.300 2.921 2.626 3.330 0.030 1 0 "[ . 1 . ]" 1
59 1 8 CYS H 1 9 PHE HA 6.000 3.000 6.000 4.632 4.424 4.812 . 0 0 "[ . 1 . ]" 1
60 1 8 CYS HA 1 9 PHE H 3.300 . 3.300 2.904 2.641 3.062 . 0 0 "[ . 1 . ]" 1
61 1 8 CYS HA 1 9 PHE QD 5.000 . 7.310 4.395 3.274 4.769 . 0 0 "[ . 1 . ]" 1
62 1 8 CYS QB 1 9 PHE H 3.300 . 4.180 3.751 3.628 3.893 . 0 0 "[ . 1 . ]" 1
63 1 9 PHE H 1 9 PHE HB3 2.700 . 2.700 2.451 2.126 2.643 . 0 0 "[ . 1 . ]" 1
64 1 9 PHE H 1 9 PHE QD 3.300 . 5.190 2.280 1.834 2.613 . 0 0 "[ . 1 . ]" 1
65 1 9 PHE H 1 10 CYS H 5.000 . 5.000 4.661 4.631 4.688 . 0 0 "[ . 1 . ]" 1
66 1 9 PHE H 1 11 GLY H 6.000 3.000 6.000 5.387 4.815 5.964 . 0 0 "[ . 1 . ]" 1
67 1 9 PHE HA 1 9 PHE QD 3.300 . 4.280 3.691 3.587 3.722 . 0 0 "[ . 1 . ]" 1
68 1 9 PHE HA 1 10 CYS H 3.200 . 3.200 2.473 2.386 2.568 . 0 0 "[ . 1 . ]" 1
69 1 9 PHE QB 1 10 CYS H 5.000 . 5.880 2.503 2.224 2.662 . 0 0 "[ . 1 . ]" 1
70 1 9 PHE QD 1 10 CYS H 5.000 . 7.310 3.269 3.060 3.755 . 0 0 "[ . 1 . ]" 1
71 1 10 CYS H 1 10 CYS QB 3.200 . 3.820 2.441 2.129 3.186 . 0 0 "[ . 1 . ]" 1
72 1 10 CYS H 1 11 GLY H 3.200 . 3.200 2.435 2.058 3.280 0.080 18 0 "[ . 1 . ]" 1
73 1 10 CYS HA 1 11 GLY H 3.200 . 3.200 3.205 2.570 3.454 0.254 2 0 "[ . 1 . ]" 1
74 1 10 CYS HA 1 11 GLY QA 5.000 . 5.880 4.196 4.034 4.376 . 0 0 "[ . 1 . ]" 1
75 1 10 CYS QB 1 11 GLY H 3.200 . 4.080 3.410 2.664 4.040 . 0 0 "[ . 1 . ]" 1
stop_
save_
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