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 |
|
|
406660 |
1xt7   |
6420 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xt7
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 22
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 1.547
_Distance_constraint_stats_list.Viol_max 0.890
_Distance_constraint_stats_list.Viol_rms 0.2056
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0703
_Distance_constraint_stats_list.Viol_average_violations_only 0.3094
_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 TRP 0.000 0.000 . 0 "[ ]"
1 3 ASN 0.000 0.000 . 0 "[ ]"
1 4 ASP 0.000 0.000 . 0 "[ ]"
1 5 THR 0.121 0.112 1 0 "[ ]"
1 6 GLY 0.000 0.000 . 0 "[ ]"
1 7 ORN 0.152 0.152 1 0 "[ ]"
1 8 ASP 0.890 0.890 1 1 [+]
1 9 DAL 0.000 0.000 . 0 "[ ]"
1 10 ASP 1.274 0.890 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 2 TRP H 1 2 TRP QB . . 3.520 3.250 3.250 3.250 . 0 0 "[ ]" 1
2 1 2 TRP HA 1 2 TRP HD1 . . 4.940 4.497 4.497 4.497 . 0 0 "[ ]" 1
3 1 2 TRP HA 1 2 TRP HE3 . . 4.230 4.212 4.212 4.212 . 0 0 "[ ]" 1
4 1 2 TRP QB 1 3 ASN H . . 5.020 2.864 2.864 2.864 . 0 0 "[ ]" 1
5 1 3 ASN H 1 3 ASN HA . . 2.400 2.270 2.270 2.270 . 0 0 "[ ]" 1
6 1 4 ASP H 1 4 ASP HB2 . . 3.700 2.475 2.475 2.475 . 0 0 "[ ]" 1
7 1 4 ASP H 1 4 ASP QB . . 3.410 2.437 2.437 2.437 . 0 0 "[ ]" 1
8 1 4 ASP H 1 4 ASP HB3 . . 3.700 3.658 3.658 3.658 . 0 0 "[ ]" 1
9 1 5 THR H 1 5 THR HA . . 2.800 2.912 2.912 2.912 0.112 1 0 "[ ]" 1
10 1 5 THR H 1 5 THR HB . . 3.610 3.618 3.618 3.618 0.008 1 0 "[ ]" 1
11 1 5 THR HA 1 6 GLY H . . 2.400 2.354 2.354 2.354 . 0 0 "[ ]" 1
12 1 5 THR HB 1 6 GLY H . . 3.760 2.747 2.747 2.747 . 0 0 "[ ]" 1
13 1 6 GLY H 1 6 GLY QA . . 2.550 2.143 2.143 2.143 . 0 0 "[ ]" 1
14 1 7 ORN HA 1 7 ORN HB2 . . 2.900 3.052 3.052 3.052 0.152 1 0 "[ ]" 1
15 1 7 ORN HA 1 7 ORN HB3 . . 2.900 2.407 2.407 2.407 . 0 0 "[ ]" 1
16 1 7 ORN HA 1 8 ASP H . . 2.960 2.718 2.718 2.718 . 0 0 "[ ]" 1
17 1 8 ASP H 1 10 ASP HA . . 5.500 6.390 6.390 6.390 0.890 1 1 [+] 1
18 1 9 DAL HA 1 10 ASP H . . 3.080 2.825 2.825 2.825 . 0 0 "[ ]" 1
19 1 10 ASP H 1 10 ASP HA . . 2.590 2.975 2.975 2.975 0.385 1 0 "[ ]" 1
20 1 10 ASP H 1 10 ASP HB2 . . 3.980 3.180 3.180 3.180 . 0 0 "[ ]" 1
21 1 10 ASP H 1 10 ASP QB . . 3.810 2.629 2.629 2.629 . 0 0 "[ ]" 1
22 1 10 ASP H 1 10 ASP HB3 . . 3.980 2.803 2.803 2.803 . 0 0 "[ ]" 1
stop_
save_
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