Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643964 | 6e5n RC | 30500 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6e5n
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 111
_NOE_completeness_stats.Total_atom_count 1572
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 550
_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 57.3
_NOE_completeness_stats.Constraint_unexpanded_count 2154
_NOE_completeness_stats.Constraint_count 2154
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1277
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 157
_NOE_completeness_stats.Constraint_intraresidue_count 275
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 1721
_NOE_completeness_stats.Constraint_expected_count 1277
_NOE_completeness_stats.Constraint_matched_count 732
_NOE_completeness_stats.Constraint_unmatched_count 989
_NOE_completeness_stats.Constraint_exp_nonobs_count 545
_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 601 473 317 67.0 1.0 .
medium-range 654 381 204 53.5 -0.2 .
long-range 246 258 110 42.6 -1.2 >sigma
intermolecular 220 165 101 61.2 0.4 .
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 11 8 0 0 0 2 0 4 0 1 . 1 72.7 72.7
shell 2.00 2.50 112 96 0 0 0 17 0 49 0 21 . 9 85.7 84.6
shell 2.50 3.00 270 188 0 0 0 25 0 101 0 42 . 20 69.6 74.3
shell 3.00 3.50 325 172 0 0 0 19 0 68 0 57 . 28 52.9 64.6
shell 3.50 4.00 559 268 0 0 0 4 0 108 0 96 . 60 47.9 57.3
shell 4.00 4.50 934 329 0 0 0 0 0 88 1 155 . 85 35.2 48.0
shell 4.50 5.00 1212 306 0 0 0 0 0 54 0 145 . 107 25.2 39.9
shell 5.00 5.50 1545 202 0 0 0 0 0 9 0 103 . 90 13.1 31.6
shell 5.50 6.00 1730 106 0 0 0 0 0 0 0 35 . 71 6.1 25.0
shell 6.00 6.50 1894 34 0 0 0 0 0 0 0 1 . 33 1.8 19.9
shell 6.50 7.00 2121 9 0 0 0 0 0 0 0 0 . 9 0.4 16.0
shell 7.00 7.50 2211 3 0 0 0 0 0 0 0 0 . 3 0.1 13.3
shell 7.50 8.00 2527 0 0 0 0 0 0 0 0 0 . 0 0.0 11.1
shell 8.00 8.50 2714 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5
shell 8.50 9.00 2772 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
sums . . 20937 1721 0 0 0 67 0 481 1 656 . 516 . .
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 6 ARG 7 9 5 3 60.0 0.0 .
1 7 PRO 5 18 22 8 36.4 -1.5 >sigma
1 8 LYS 7 12 10 5 50.0 -0.6 .
1 9 MET 6 56 42 27 64.3 0.3 .
1 10 THR 4 32 21 13 61.9 0.2 .
1 11 PRO 5 39 43 24 55.8 -0.2 .
1 12 GLU 5 22 24 10 41.7 -1.2 >sigma
1 13 GLN 7 41 36 20 55.6 -0.3 .
1 14 MET 6 75 57 33 57.9 -0.1 .
1 15 ALA 3 42 29 21 72.4 0.8 .
1 16 LYS 7 26 22 11 50.0 -0.6 .
1 17 GLU 5 19 25 9 36.0 -1.5 >sigma
1 18 MET 6 61 60 30 50.0 -0.6 .
1 19 SER 4 22 20 12 60.0 0.0 .
1 20 GLU 5 20 17 6 35.3 -1.6 >sigma
1 21 PHE 7 39 29 12 41.4 -1.2 >sigma
1 22 LEU 7 45 42 19 45.2 -0.9 .
1 23 SER 4 19 11 6 54.5 -0.3 .
1 24 ARG 7 21 14 9 64.3 0.3 .
1 25 GLY 3 16 12 6 50.0 -0.6 .
1 26 PRO 5 8 9 4 44.4 -1.0 .
1 27 ALA 3 13 8 6 75.0 1.0 >sigma
1 28 VAL 5 21 14 10 71.4 0.8 .
1 29 LEU 7 15 11 5 45.5 -0.9 .
1 30 ALA 3 13 11 7 63.6 0.3 .
1 31 THR 4 18 11 8 72.7 0.9 .
1 32 LYS 7 9 8 5 62.5 0.2 .
1 33 ALA 3 7 8 3 37.5 -1.4 >sigma
1 34 ALA 3 2 7 1 14.3 -2.9 >sigma
1 35 ALA 3 5 8 4 50.0 -0.6 .
1 36 GLY 3 7 8 5 62.5 0.2 .
1 37 THR 4 14 9 7 77.8 1.2 >sigma
1 38 LYS 7 21 13 9 69.2 0.6 .
1 39 LYS 7 17 13 10 76.9 1.1 >sigma
1 40 TYR 6 54 28 19 67.9 0.5 .
1 41 ASP 4 17 6 6 100.0 2.6 >sigma
1 42 LEU 7 60 50 27 54.0 -0.4 .
1 43 SER 4 18 14 8 57.1 -0.2 .
1 44 LYS 7 24 11 7 63.6 0.3 .
1 45 TRP 10 59 42 25 59.5 -0.0 .
1 46 LYS 7 30 25 10 40.0 -1.3 >sigma
1 47 TYR 6 54 47 25 53.2 -0.4 .
1 48 ALA 3 33 21 13 61.9 0.2 .
1 49 GLU 5 41 27 13 48.1 -0.7 .
1 50 LEU 7 63 64 28 43.8 -1.0 >sigma
1 51 ARG 7 57 34 22 64.7 0.3 .
1 52 ASP 4 37 17 15 88.2 1.9 >sigma
1 53 THR 4 42 31 16 51.6 -0.5 .
1 54 ILE 6 78 45 23 51.1 -0.5 .
1 55 ASN 6 40 23 18 78.3 1.2 >sigma
1 56 THR 4 31 11 9 81.8 1.4 >sigma
1 57 SER 4 33 25 16 64.0 0.3 .
1 58 CYS 4 15 7 6 85.7 1.7 >sigma
1 59 ASP 4 33 21 16 76.2 1.1 >sigma
1 60 ILE 6 39 20 18 90.0 2.0 >sigma
1 61 GLU 5 49 21 15 71.4 0.8 .
1 62 LEU 7 48 41 22 53.7 -0.4 .
1 63 LEU 7 53 41 23 56.1 -0.2 .
1 64 ALA 3 34 22 13 59.1 -0.0 .
1 65 ALA 3 43 27 19 70.4 0.7 .
1 66 CYS 4 36 26 16 61.5 0.1 .
1 67 ARG 7 40 34 15 44.1 -1.0 >sigma
1 68 GLU 5 30 16 10 62.5 0.2 .
1 69 GLU 5 34 39 18 46.2 -0.9 .
1 70 PHE 7 65 65 32 49.2 -0.7 .
1 71 HIS 6 23 21 15 71.4 0.8 .
1 72 ARG 7 19 18 12 66.7 0.5 .
1 73 ARG 7 41 71 24 33.8 -1.7 >sigma
1 74 LEU 7 42 50 22 44.0 -1.0 >sigma
1 75 LYS 7 26 19 10 52.6 -0.4 .
1 76 VAL 5 59 36 28 77.8 1.2 >sigma
1 77 TYR 6 62 64 32 50.0 -0.6 .
1 78 HIS 6 39 17 11 64.7 0.3 .
1 79 ALA 3 38 16 12 75.0 1.0 >sigma
1 80 TRP 10 95 70 43 61.4 0.1 .
1 81 LYS 7 44 50 20 40.0 -1.3 >sigma
1 82 SER 4 27 16 9 56.3 -0.2 .
1 83 LYS 7 34 17 12 70.6 0.7 .
1 84 ASN 6 33 20 15 75.0 1.0 >sigma
1 85 LYS 7 22 31 11 35.5 -1.6 >sigma
1 86 LYS 7 16 13 5 38.5 -1.4 >sigma
1 87 ARG 7 6 4 1 25.0 -2.2 >sigma
2 9 ILE 6 26 12 10 83.3 1.5 >sigma
2 10 GLU 5 34 23 16 69.6 0.7 .
2 11 ASN 6 34 20 13 65.0 0.4 .
2 12 ASP 4 40 15 11 73.3 0.9 .
2 13 GLU 5 47 23 12 52.2 -0.5 .
2 14 ALA 3 74 38 30 78.9 1.3 >sigma
2 15 PHE 7 75 43 25 58.1 -0.1 .
2 16 ALA 3 59 23 18 78.3 1.2 >sigma
2 17 ILE 6 113 67 48 71.6 0.8 .
2 18 LEU 7 73 64 37 57.8 -0.1 .
2 19 ASP 4 37 25 16 64.0 0.3 .
2 20 GLY 3 22 17 11 64.7 0.3 .
2 21 GLY 3 16 23 9 39.1 -1.3 >sigma
2 22 ALA 3 39 18 16 88.9 1.9 >sigma
2 23 PRO 5 17 11 8 72.7 0.9 .
2 24 GLY 3 16 19 11 57.9 -0.1 .
stop_
save_