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 |
|
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587820 |
2mld   |
19813 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mld
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 23
_Distance_constraint_stats_list.Viol_count 133
_Distance_constraint_stats_list.Viol_total 681.572
_Distance_constraint_stats_list.Viol_max 3.000
_Distance_constraint_stats_list.Viol_rms 0.2603
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0741
_Distance_constraint_stats_list.Viol_average_violations_only 0.2562
_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 3 ILE 14.057 1.347 19 8 "[* . *1 - ****+2]"
1 9 HIS 7.615 0.933 12 2 "[ . 1*+ . 2]"
1 10 SER 5.951 3.000 11 2 "[ -. 1+ . 2]"
1 12 GLN 7.615 0.933 12 2 "[ . 1*+ . 2]"
1 13 CYS 8.740 3.000 11 3 "[ *. - 1+ . 2]"
1 14 LEU 0.521 0.100 11 0 "[ . 1 . 2]"
1 16 PRO 0.077 0.048 3 0 "[ . 1 . 2]"
1 17 CYS 4.102 0.581 7 1 "[ . + 1 . 2]"
1 18 LYS 0.521 0.100 11 0 "[ . 1 . 2]"
1 20 ALA 0.077 0.048 3 0 "[ . 1 . 2]"
1 21 GLY 0.495 0.200 18 0 "[ . 1 . 2]"
1 22 MET 0.818 0.140 20 0 "[ . 1 . 2]"
1 23 ARG 0.307 0.092 2 0 "[ . 1 . 2]"
1 26 LYS 1.126 0.502 12 1 "[ . 1 + . 2]"
1 28 ILE 0.322 0.126 9 0 "[ . 1 . 2]"
1 31 LYS 0.322 0.126 9 0 "[ . 1 . 2]"
1 32 CYS 14.057 1.347 19 8 "[* . *1 - ****+2]"
1 33 ASP 1.126 0.502 12 1 "[ . 1 + . 2]"
1 35 THR 0.307 0.092 2 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 3 ILE H 1 32 CYS O 1.800 . 2.300 2.055 1.792 2.365 0.065 6 0 "[ . 1 . 2]" 1
2 1 3 ILE N 1 32 CYS O 2.800 2.800 3.300 2.980 2.744 3.264 0.056 13 0 "[ . 1 . 2]" 1
3 1 3 ILE O 1 32 CYS H 1.800 . 2.300 2.584 1.875 3.647 1.347 19 8 "[* . *1 - ****+2]" 1
4 1 3 ILE O 1 32 CYS N 2.800 2.800 3.300 3.430 2.805 4.257 0.957 19 7 "[* . *1 -***+2]" 1
5 1 9 HIS O 1 12 GLN H 1.800 . 2.300 2.549 2.233 3.233 0.933 12 2 "[ . 1-+ . 2]" 1
6 1 9 HIS O 1 12 GLN N 2.800 2.800 3.300 3.391 3.075 3.890 0.590 12 1 "[ . 1 + . 2]" 1
7 1 10 SER O 1 13 CYS N 2.800 2.800 3.300 3.217 2.766 6.300 3.000 11 2 "[ -. 1+ . 2]" 1
8 1 13 CYS O 1 17 CYS H 1.800 . 2.300 2.318 2.000 2.881 0.581 7 1 "[ . + 1 . 2]" 1
9 1 13 CYS O 1 17 CYS N 2.800 2.800 3.300 3.166 2.857 3.632 0.332 7 0 "[ . 1 . 2]" 1
10 1 14 LEU O 1 18 LYS H 1.800 . 2.300 1.991 1.849 2.331 0.031 17 0 "[ . 1 . 2]" 1
11 1 14 LEU O 1 18 LYS N 2.800 2.800 3.300 2.827 2.700 3.171 0.100 11 0 "[ . 1 . 2]" 1
12 1 16 PRO O 1 20 ALA H 1.800 . 2.300 2.158 1.948 2.348 0.048 3 0 "[ . 1 . 2]" 1
13 1 16 PRO O 1 20 ALA N 2.800 2.800 3.300 2.950 2.806 3.206 . 0 0 "[ . 1 . 2]" 1
14 1 17 CYS O 1 21 GLY H 1.800 . 2.300 1.980 1.767 2.500 0.200 18 0 "[ . 1 . 2]" 1
15 1 17 CYS O 1 21 GLY N 2.800 2.800 3.300 2.877 2.704 3.218 0.096 8 0 "[ . 1 . 2]" 1
16 1 17 CYS O 1 22 MET H 1.800 . 2.300 1.931 1.701 2.163 0.099 20 0 "[ . 1 . 2]" 1
17 1 17 CYS O 1 22 MET N 2.800 2.800 3.300 2.880 2.660 3.100 0.140 20 0 "[ . 1 . 2]" 1
18 1 23 ARG H 1 35 THR O 1.800 . 2.300 2.053 1.792 2.392 0.092 2 0 "[ . 1 . 2]" 1
19 1 23 ARG N 1 35 THR O 2.800 2.800 3.300 2.972 2.756 3.267 0.044 8 0 "[ . 1 . 2]" 1
20 1 26 LYS H 1 33 ASP O 1.800 . 2.300 2.092 1.780 2.802 0.502 12 1 "[ . 1 + . 2]" 1
21 1 26 LYS N 1 33 ASP O 2.800 2.800 3.300 2.877 2.709 3.286 0.091 7 0 "[ . 1 . 2]" 1
22 1 28 ILE H 1 31 LYS O 1.800 . 2.300 1.982 1.770 2.248 0.030 9 0 "[ . 1 . 2]" 1
23 1 28 ILE N 1 31 LYS O 2.800 2.800 3.300 2.910 2.674 3.186 0.126 9 0 "[ . 1 . 2]" 1
stop_
save_
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