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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372762 |
1dfz   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dfz
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 41
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 762.932
_Distance_constraint_stats_list.Viol_max 2.032
_Distance_constraint_stats_list.Viol_rms 0.2081
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0465
_Distance_constraint_stats_list.Viol_average_violations_only 0.2805
_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 26.595 2.032 17 19 "[*** *******-****+***]"
1 3 HYP 24.390 2.032 17 19 "[*** *******-****+***]"
1 4 DTR 1.795 0.109 1 0 "[ . 1 . 2]"
1 5 GLN 6.968 0.508 18 1 "[ . 1 . + 2]"
1 6 PRO 4.127 0.268 6 0 "[ . 1 . 2]"
1 7 TRP 5.629 0.508 18 1 "[ . 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 2.554 2.468 2.663 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB3 0.000 . 3.800 3.167 2.955 3.600 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 5 GLN HA 0.000 . 3.600 3.710 3.677 3.747 0.147 10 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 HYP HD1 0.000 . 3.800 5.020 4.214 5.832 2.032 17 19 "[*** *******-****+***]" 1
5 1 3 HYP HA 1 3 HYP HB2 0.000 . 3.700 2.276 2.224 2.340 . 0 0 "[ . 1 . 2]" 1
6 1 3 HYP HA 1 3 HYP HB3 0.000 . 3.900 2.901 2.776 3.004 . 0 0 "[ . 1 . 2]" 1
7 1 3 HYP HA 1 4 DTR H 0.000 . 3.450 2.158 2.077 2.366 . 0 0 "[ . 1 . 2]" 1
8 1 3 HYP HB2 1 3 HYP HG 0.000 . 4.900 2.901 2.736 3.039 . 0 0 "[ . 1 . 2]" 1
9 1 3 HYP HB2 1 4 DTR H 0.000 . 4.300 4.069 3.862 4.265 . 0 0 "[ . 1 . 2]" 1
10 1 3 HYP HB3 1 3 HYP HG 0.000 . 5.000 2.366 2.298 2.465 . 0 0 "[ . 1 . 2]" 1
11 1 3 HYP HB3 1 4 DTR H 0.000 . 4.700 4.093 3.777 4.409 . 0 0 "[ . 1 . 2]" 1
12 1 3 HYP HD1 1 3 HYP HG 0.000 . 6.200 2.483 2.077 2.856 . 0 0 "[ . 1 . 2]" 1
13 1 4 DTR H 1 4 DTR HA 0.000 . 3.200 2.944 2.870 2.980 . 0 0 "[ . 1 . 2]" 1
14 1 4 DTR H 1 4 DTR HB2 0.000 . 3.700 2.485 2.282 2.775 . 0 0 "[ . 1 . 2]" 1
15 1 4 DTR H 1 4 DTR HB3 0.000 . 3.900 3.645 3.493 3.726 . 0 0 "[ . 1 . 2]" 1
16 1 4 DTR H 1 4 DTR HD1 0.000 . 3.700 3.211 2.693 3.728 0.028 20 0 "[ . 1 . 2]" 1
17 1 4 DTR H 1 5 GLN H 0.000 . 3.200 3.255 3.154 3.309 0.109 1 0 "[ . 1 . 2]" 1
18 1 4 DTR HA 1 4 DTR HB2 0.000 . 4.600 3.058 3.027 3.096 . 0 0 "[ . 1 . 2]" 1
19 1 4 DTR HA 1 4 DTR HB3 0.000 . 5.500 2.537 2.398 2.737 . 0 0 "[ . 1 . 2]" 1
20 1 4 DTR HA 1 5 GLN H 0.000 . 3.300 2.628 2.470 2.818 . 0 0 "[ . 1 . 2]" 1
21 1 4 DTR HB2 1 4 DTR HD1 0.000 . 3.700 3.131 2.520 3.760 0.060 20 0 "[ . 1 . 2]" 1
22 1 4 DTR HB2 1 5 GLN H 0.000 . 5.400 4.349 4.256 4.458 . 0 0 "[ . 1 . 2]" 1
23 1 4 DTR HB3 1 4 DTR HD1 0.000 . 3.700 3.663 3.433 3.766 0.066 13 0 "[ . 1 . 2]" 1
24 1 4 DTR HD1 1 4 DTR HE1 0.000 . 4.100 2.513 2.489 2.540 . 0 0 "[ . 1 . 2]" 1
25 1 4 DTR HE1 1 4 DTR HZ2 0.000 . 3.700 2.888 2.848 2.928 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLN H 1 5 GLN HB2 0.000 . 3.900 3.305 2.632 3.897 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLN HA 1 6 PRO HD2 0.000 . 3.700 2.935 2.506 3.346 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLN HA 1 6 PRO HD3 0.000 . 3.700 2.165 2.019 2.352 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLN HB2 1 6 PRO HD3 0.000 . 4.900 3.699 3.126 4.645 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLN HB2 1 7 TRP H 0.000 . 4.500 3.271 2.490 4.013 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLN HB3 1 6 PRO HD2 0.000 . 4.900 2.229 1.965 2.738 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLN HB3 1 6 PRO HD3 0.000 . 4.100 2.920 2.320 3.532 . 0 0 "[ . 1 . 2]" 1
33 1 5 GLN HB3 1 7 TRP H 0.000 . 4.000 3.871 2.356 4.508 0.508 18 1 "[ . 1 . + 2]" 1
34 1 6 PRO HB2 1 6 PRO HD2 0.000 . 4.100 3.560 3.091 3.935 . 0 0 "[ . 1 . 2]" 1
35 1 6 PRO HB2 1 6 PRO HD3 0.000 . 3.900 4.106 3.961 4.168 0.268 6 0 "[ . 1 . 2]" 1
36 1 6 PRO HB2 1 7 TRP H 0.000 . 3.700 2.556 2.404 2.906 . 0 0 "[ . 1 . 2]" 1
37 1 7 TRP H 1 7 TRP HB2 0.000 . 3.700 3.613 3.501 3.723 0.023 4 0 "[ . 1 . 2]" 1
38 1 7 TRP H 1 7 TRP HB3 0.000 . 4.000 2.881 2.466 3.403 . 0 0 "[ . 1 . 2]" 1
39 1 7 TRP HA 1 7 TRP HD1 0.000 . 4.200 4.086 3.766 4.272 0.072 3 0 "[ . 1 . 2]" 1
40 1 7 TRP HB2 1 7 TRP HD1 0.000 . 3.700 3.488 2.592 3.830 0.130 10 0 "[ . 1 . 2]" 1
41 1 7 TRP HB3 1 7 TRP HD1 0.000 . 3.700 3.142 2.620 3.811 0.111 2 0 "[ . 1 . 2]" 1
stop_
save_
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