Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
476810 | 2koq RC | 16526 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2koq
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 82
_NOE_completeness_stats.Total_atom_count 1294
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 414
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 69.9
_NOE_completeness_stats.Constraint_unexpanded_count 2942
_NOE_completeness_stats.Constraint_count 4339
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1715
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 5
_NOE_completeness_stats.Constraint_intraresidue_count 632
_NOE_completeness_stats.Constraint_surplus_count 642
_NOE_completeness_stats.Constraint_observed_count 3060
_NOE_completeness_stats.Constraint_expected_count 1371
_NOE_completeness_stats.Constraint_matched_count 958
_NOE_completeness_stats.Constraint_unmatched_count 2102
_NOE_completeness_stats.Constraint_exp_nonobs_count 413
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 845 431 353 81.9 0.8 .
medium-range 1031 384 276 71.9 0.1 .
long-range 1184 556 329 59.2 -0.9 .
intermolecular 0 0 0 . . "no multimer"
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 33 23 4 14 4 0 0 1 0 0 . 0 69.7 69.7
shell 2.00 2.50 172 138 2 39 51 23 8 7 3 1 . 4 80.2 78.5
shell 2.50 3.00 256 187 0 8 57 46 28 27 7 3 . 11 73.0 75.5
shell 3.00 3.50 335 238 1 3 21 26 48 52 29 15 . 43 71.0 73.6
shell 3.50 4.00 575 372 2 12 16 24 35 60 58 42 . 123 64.7 69.9
shell 4.00 4.50 838 433 2 5 12 15 16 41 35 32 . 275 51.7 63.0
shell 4.50 5.00 1169 470 1 5 9 11 17 20 26 38 . 343 40.2 55.1
shell 5.00 5.50 1318 375 0 0 6 8 14 19 25 22 . 281 28.5 47.6
shell 5.50 6.00 1536 288 0 2 4 3 8 9 15 14 . 233 18.8 40.5
shell 6.00 6.50 1597 198 0 0 3 3 4 10 9 13 . 156 12.4 34.8
shell 6.50 7.00 1748 117 0 0 1 1 2 4 10 10 . 89 6.7 29.6
shell 7.00 7.50 1876 76 0 0 0 0 1 2 5 9 . 59 4.1 25.5
shell 7.50 8.00 2033 67 0 0 1 2 0 2 3 3 . 56 3.3 22.1
shell 8.00 8.50 2120 36 0 0 0 0 1 0 1 0 . 34 1.7 19.3
shell 8.50 9.00 2197 13 0 0 0 0 0 0 0 0 . 13 0.6 17.0
sums . . 17803 3031 12 88 185 162 182 254 226 202 . 1,720 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 1 ALA 3 17 10 7 70.0 -0.2 .
1 2 ALA 3 50 21 17 81.0 0.7 .
1 3 THR 4 52 19 16 84.2 0.9 .
1 4 GLN 7 103 36 28 77.8 0.4 .
1 5 GLU 5 53 20 12 60.0 -0.9 .
1 6 GLU 5 57 25 22 88.0 1.2 >sigma
1 7 ILE 6 196 77 57 74.0 0.1 .
1 8 VAL 5 137 52 29 55.8 -1.2 >sigma
1 9 ALA 3 71 19 18 94.7 1.7 >sigma
1 10 GLY 3 67 21 15 71.4 -0.0 .
1 11 LEU 7 178 65 41 63.1 -0.7 .
1 12 ALA 3 83 34 27 79.4 0.6 .
1 13 GLU 5 69 26 19 73.1 0.1 .
1 14 ILE 6 145 58 45 77.6 0.4 .
1 15 VAL 5 119 58 35 60.3 -0.9 .
1 16 ASN 6 111 31 28 90.3 1.4 >sigma
1 17 GLU 5 63 16 15 93.8 1.6 >sigma
1 18 ILE 6 95 53 42 79.2 0.5 .
1 19 ALA 3 57 33 21 63.6 -0.6 .
1 20 GLY 3 28 11 10 90.9 1.4 >sigma
1 21 ILE 6 77 46 25 54.3 -1.3 >sigma
1 22 PRO 5 50 28 24 85.7 1.0 >sigma
1 23 VAL 5 68 35 25 71.4 -0.0 .
1 24 GLU 5 42 17 14 82.4 0.8 .
1 25 ASP 4 54 27 20 74.1 0.2 .
1 26 VAL 5 116 55 30 54.5 -1.3 >sigma
1 27 LYS 7 74 29 16 55.2 -1.3 >sigma
1 28 LEU 7 106 40 26 65.0 -0.5 .
1 29 ASP 4 50 13 10 76.9 0.4 .
1 30 LYS 7 100 61 28 45.9 -2.0 >sigma
1 31 SER 4 58 25 21 84.0 0.9 .
1 32 PHE 7 134 58 50 86.2 1.1 >sigma
1 33 THR 4 45 28 15 53.6 -1.4 >sigma
1 34 ASP 4 28 15 10 66.7 -0.4 .
1 35 ASP 4 55 24 18 75.0 0.2 .
1 36 LEU 7 98 71 32 45.1 -2.0 >sigma
1 37 ASP 4 34 14 9 64.3 -0.6 .
1 38 VAL 5 73 50 23 46.0 -2.0 >sigma
1 39 ASP 4 41 22 16 72.7 0.1 .
1 40 SER 4 32 15 9 60.0 -0.9 .
1 41 LEU 7 35 18 11 61.1 -0.8 .
1 42 SER 4 57 27 22 81.5 0.7 .
1 43 MET 6 75 46 28 60.9 -0.8 .
1 44 VAL 5 51 33 20 60.6 -0.9 .
1 45 GLU 5 76 33 32 97.0 1.9 >sigma
1 46 VAL 5 98 57 37 64.9 -0.5 .
1 47 VAL 5 79 46 22 47.8 -1.8 >sigma
1 48 VAL 5 56 26 19 73.1 0.1 .
1 49 ALA 3 72 28 20 71.4 -0.0 .
1 50 ALA 3 104 38 29 76.3 0.3 .
1 51 GLU 5 108 36 29 80.6 0.6 .
1 52 GLU 5 51 18 12 66.7 -0.4 .
1 53 ARG 7 79 38 24 63.2 -0.7 .
1 54 PHE 7 139 67 51 76.1 0.3 .
1 55 ASP 4 38 12 8 66.7 -0.4 .
1 56 VAL 5 88 43 28 65.1 -0.5 .
1 57 LYS 7 37 19 12 63.2 -0.7 .
1 58 ILE 6 114 57 31 54.4 -1.3 >sigma
1 59 PRO 5 49 23 16 69.6 -0.2 .
1 60 ASP 4 34 19 9 47.4 -1.9 >sigma
1 61 ASP 4 27 19 11 57.9 -1.1 >sigma
1 62 ASP 4 45 21 17 81.0 0.7 .
1 63 VAL 5 80 43 24 55.8 -1.2 >sigma
1 64 LYS 7 61 16 14 87.5 1.2 >sigma
1 65 ASN 6 45 13 12 92.3 1.5 >sigma
1 66 LEU 7 108 56 37 66.1 -0.5 .
1 67 LYS 7 45 14 11 78.6 0.5 .
1 68 THR 4 69 36 28 77.8 0.4 .
1 69 VAL 5 113 66 39 59.1 -1.0 .
1 70 GLY 3 68 27 25 92.6 1.6 >sigma
1 71 ASP 4 54 24 19 79.2 0.5 .
1 72 ALA 3 78 36 29 80.6 0.6 .
1 73 THR 4 119 48 43 89.6 1.3 >sigma
1 74 LYS 7 56 20 16 80.0 0.6 .
1 75 TYR 6 99 45 41 91.1 1.4 >sigma
1 76 ILE 6 174 76 56 73.7 0.1 .
1 77 LEU 7 100 53 34 64.2 -0.6 .
1 78 ASP 4 55 14 12 85.7 1.0 >sigma
1 79 HIS 6 55 20 18 90.0 1.4 >sigma
1 80 GLN 7 123 43 38 88.4 1.2 >sigma
1 81 ALA 3 20 10 7 70.0 -0.2 .
stop_
save_