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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372749 |
1dfy   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dfy
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 60
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 81.016
_Distance_constraint_stats_list.Viol_max 0.241
_Distance_constraint_stats_list.Viol_rms 0.0142
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0405
_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 2 CYS 0.318 0.241 10 0 "[ . 1 . 2]"
1 3 HYP 0.571 0.241 10 0 "[ . 1 . 2]"
1 4 DTR 2.498 0.099 20 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TRP 1.235 0.063 10 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 CYS H 1 2 CYS HB2 0.000 . 3.900 2.536 2.277 2.745 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 3 HYP HA 0.000 . 3.400 2.659 2.232 3.057 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 4 DTR H 0.000 . 4.300 3.966 3.697 4.270 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HB2 1 3 HYP HA 0.000 . 4.000 3.714 3.358 4.241 0.241 10 0 "[ . 1 . 2]" 1
5 1 2 CYS HB3 1 3 HYP HA 0.000 . 4.200 2.215 1.917 2.959 . 0 0 "[ . 1 . 2]" 1
6 1 3 HYP HA 1 3 HYP HB2 0.000 . 4.200 2.273 2.231 2.305 . 0 0 "[ . 1 . 2]" 1
7 1 3 HYP HA 1 3 HYP HB3 0.000 . 3.400 2.870 2.806 2.953 . 0 0 "[ . 1 . 2]" 1
8 1 3 HYP HA 1 4 DTR H 0.000 . 3.100 2.574 2.384 2.728 . 0 0 "[ . 1 . 2]" 1
9 1 3 HYP HA 1 5 GLN H 0.000 . 4.400 3.428 3.167 3.660 . 0 0 "[ . 1 . 2]" 1
10 1 3 HYP HB2 1 3 HYP HD1 0.000 . 4.800 2.965 1.997 3.351 . 0 0 "[ . 1 . 2]" 1
11 1 3 HYP HB2 1 3 HYP HG 0.000 . 6.200 2.918 2.816 3.009 . 0 0 "[ . 1 . 2]" 1
12 1 3 HYP HB2 1 4 DTR H 0.000 . 4.500 2.903 2.664 3.118 . 0 0 "[ . 1 . 2]" 1
13 1 3 HYP HB2 1 4 DTR HD1 0.000 . 3.900 3.815 3.398 3.937 0.037 2 0 "[ . 1 . 2]" 1
14 1 3 HYP HB2 1 4 DTR HE1 0.000 . 4.600 4.315 4.014 4.620 0.020 16 0 "[ . 1 . 2]" 1
15 1 3 HYP HB3 1 3 HYP HG 0.000 . 7.100 2.340 2.302 2.365 . 0 0 "[ . 1 . 2]" 1
16 1 3 HYP HB3 1 4 DTR H 0.000 . 4.800 2.421 2.068 2.933 . 0 0 "[ . 1 . 2]" 1
17 1 3 HYP HB3 1 4 DTR HD1 0.000 . 3.700 2.391 2.177 2.736 . 0 0 "[ . 1 . 2]" 1
18 1 3 HYP HD1 1 3 HYP HG 0.000 . 5.400 2.343 2.087 2.836 . 0 0 "[ . 1 . 2]" 1
19 1 4 DTR H 1 4 DTR HA 0.000 . 3.400 2.999 2.984 3.009 . 0 0 "[ . 1 . 2]" 1
20 1 4 DTR H 1 4 DTR HB2 0.000 . 4.100 3.735 3.661 3.809 . 0 0 "[ . 1 . 2]" 1
21 1 4 DTR H 1 4 DTR HB3 0.000 . 4.900 3.301 3.112 3.411 . 0 0 "[ . 1 . 2]" 1
22 1 4 DTR H 1 4 DTR HD1 0.000 . 4.800 3.218 2.838 3.554 . 0 0 "[ . 1 . 2]" 1
23 1 4 DTR H 1 4 DTR HE3 0.000 . 7.100 3.973 3.751 4.303 . 0 0 "[ . 1 . 2]" 1
24 1 4 DTR H 1 5 GLN H 0.000 . 3.100 2.166 1.918 2.398 . 0 0 "[ . 1 . 2]" 1
25 1 4 DTR HA 1 4 DTR HB3 0.000 . 3.600 2.364 2.321 2.409 . 0 0 "[ . 1 . 2]" 1
26 1 4 DTR HA 1 4 DTR HE3 0.000 . 3.900 3.967 3.938 3.999 0.099 20 0 "[ . 1 . 2]" 1
27 1 4 DTR HA 1 5 GLN H 0.000 . 3.600 3.256 3.122 3.427 . 0 0 "[ . 1 . 2]" 1
28 1 4 DTR HB2 1 4 DTR HD1 0.000 . 3.700 3.745 3.720 3.770 0.070 17 0 "[ . 1 . 2]" 1
29 1 4 DTR HB2 1 4 DTR HE3 0.000 . 4.300 2.419 2.274 2.616 . 0 0 "[ . 1 . 2]" 1
30 1 4 DTR HB2 1 5 GLN H 0.000 . 5.300 4.262 4.152 4.319 . 0 0 "[ . 1 . 2]" 1
31 1 4 DTR HB3 1 4 DTR HD1 0.000 . 3.650 2.617 2.591 2.636 . 0 0 "[ . 1 . 2]" 1
32 1 4 DTR HB3 1 4 DTR HE3 0.000 . 4.200 3.875 3.783 4.003 . 0 0 "[ . 1 . 2]" 1
33 1 4 DTR HB3 1 5 GLN H 0.000 . 6.000 4.553 4.457 4.633 . 0 0 "[ . 1 . 2]" 1
34 1 4 DTR HD1 1 4 DTR HE1 0.000 . 3.400 2.518 2.496 2.541 . 0 0 "[ . 1 . 2]" 1
35 1 4 DTR HE1 1 4 DTR HZ2 0.000 . 3.400 2.933 2.840 2.985 . 0 0 "[ . 1 . 2]" 1
36 1 4 DTR HE3 1 4 DTR HZ3 0.000 . 3.400 2.495 2.470 2.512 . 0 0 "[ . 1 . 2]" 1
37 1 4 DTR HE3 1 5 GLN HA 0.000 . 6.050 3.129 2.738 3.434 . 0 0 "[ . 1 . 2]" 1
38 1 4 DTR HH2 1 4 DTR HZ2 0.000 . 3.400 2.472 2.459 2.499 . 0 0 "[ . 1 . 2]" 1
39 1 4 DTR HH2 1 4 DTR HZ3 0.000 . 3.400 2.482 2.473 2.498 . 0 0 "[ . 1 . 2]" 1
40 1 5 GLN HA 1 6 PRO HD2 0.000 . 3.400 2.412 2.256 2.589 . 0 0 "[ . 1 . 2]" 1
41 1 5 GLN HA 1 6 PRO HD3 0.000 . 3.400 2.147 2.078 2.209 . 0 0 "[ . 1 . 2]" 1
42 1 6 PRO HA 1 7 TRP H 0.000 . 3.900 3.344 3.258 3.393 . 0 0 "[ . 1 . 2]" 1
43 1 6 PRO HB2 1 6 PRO HD2 0.000 . 4.300 3.904 3.823 3.965 . 0 0 "[ . 1 . 2]" 1
44 1 6 PRO HB2 1 6 PRO HD3 0.000 . 4.400 4.079 4.062 4.105 . 0 0 "[ . 1 . 2]" 1
45 1 6 PRO HB2 1 7 TRP H 0.000 . 4.700 3.320 2.724 3.729 . 0 0 "[ . 1 . 2]" 1
46 1 6 PRO HB2 1 7 TRP HE3 0.000 . 4.600 3.503 3.359 3.640 . 0 0 "[ . 1 . 2]" 1
47 1 6 PRO HD2 1 7 TRP H 0.000 . 4.700 3.127 2.812 3.387 . 0 0 "[ . 1 . 2]" 1
48 1 6 PRO HD2 1 7 TRP HE3 0.000 . 4.300 2.594 2.357 2.853 . 0 0 "[ . 1 . 2]" 1
49 1 6 PRO HD2 1 7 TRP HZ3 0.000 . 3.800 2.081 2.013 2.151 . 0 0 "[ . 1 . 2]" 1
50 1 6 PRO HG3 1 7 TRP H 0.000 . 5.100 4.603 4.129 4.915 . 0 0 "[ . 1 . 2]" 1
51 1 7 TRP H 1 7 TRP HA 0.000 . 3.100 2.994 2.940 3.026 . 0 0 "[ . 1 . 2]" 1
52 1 7 TRP H 1 7 TRP HB3 0.000 . 4.100 2.791 2.432 2.948 . 0 0 "[ . 1 . 2]" 1
53 1 7 TRP H 1 7 TRP HD1 0.000 . 5.000 5.005 4.934 5.041 0.041 17 0 "[ . 1 . 2]" 1
54 1 7 TRP H 1 7 TRP HE3 0.000 . 3.700 1.732 1.582 1.920 . 0 0 "[ . 1 . 2]" 1
55 1 7 TRP HA 1 7 TRP HD1 0.000 . 4.200 4.237 4.202 4.263 0.063 10 0 "[ . 1 . 2]" 1
56 1 7 TRP HA 1 7 TRP HE3 0.000 . 4.300 4.138 4.026 4.242 . 0 0 "[ . 1 . 2]" 1
57 1 7 TRP HB2 1 7 TRP HD1 0.000 . 3.400 2.532 2.487 2.571 . 0 0 "[ . 1 . 2]" 1
58 1 7 TRP HB2 1 7 TRP HE3 0.000 . 4.100 4.004 3.916 4.080 . 0 0 "[ . 1 . 2]" 1
59 1 7 TRP HB3 1 7 TRP HD1 0.000 . 3.700 3.702 3.656 3.741 0.041 15 0 "[ . 1 . 2]" 1
60 1 7 TRP HB3 1 7 TRP HE3 0.000 . 3.400 2.614 2.500 2.696 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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