Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469534 | 2afp RC | 4452 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2afp
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 5
_NOE_completeness_stats.Residue_count 129
_NOE_completeness_stats.Total_atom_count 1779
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 626
_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 34.2
_NOE_completeness_stats.Constraint_unexpanded_count 706
_NOE_completeness_stats.Constraint_count 706
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1019
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 225
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 481
_NOE_completeness_stats.Constraint_expected_count 1019
_NOE_completeness_stats.Constraint_matched_count 349
_NOE_completeness_stats.Constraint_unmatched_count 132
_NOE_completeness_stats.Constraint_exp_nonobs_count 670
_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 242 463 205 44.3 1.0 >sigma
medium-range 77 157 38 24.2 -0.6 .
long-range 162 399 106 26.6 -0.4 .
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 4 2 0 0 0 2 0 0 0 0 . 0 50.0 50.0
shell 2.00 2.50 91 63 0 1 23 14 15 5 1 1 . 3 69.2 68.4
shell 2.50 3.00 205 95 0 1 17 15 28 22 6 3 . 3 46.3 53.3
shell 3.00 3.50 276 93 0 0 5 14 28 21 17 1 . 7 33.7 43.9
shell 3.50 4.00 443 96 0 0 0 12 16 32 20 11 . 5 21.7 34.2
shell 4.00 4.50 723 70 0 0 0 0 14 14 24 10 . 8 9.7 24.1
shell 4.50 5.00 1063 40 0 0 0 0 1 16 13 2 . 8 3.8 16.4
shell 5.00 5.50 1277 18 0 0 0 0 0 2 5 6 . 5 1.4 11.7
shell 5.50 6.00 1449 4 0 0 0 0 0 0 0 4 . 0 0.3 8.7
shell 6.00 6.50 1666 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 6.50 7.00 1867 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 7.00 7.50 2019 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 7.50 8.00 2191 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.00 8.50 2477 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.50 9.00 2677 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
sums . . 18428 481 0 2 45 57 102 112 86 38 . 39 . .
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 GLN 7 1 4 1 25.0 -0.6 .
1 2 ARG 7 3 7 3 42.9 0.3 .
1 3 ALA 3 2 6 2 33.3 -0.2 .
1 4 GLY 3 0 6 0 0.0 -1.9 >sigma
1 5 PRO 5 0 8 0 0.0 -1.9 >sigma
1 6 ASN 6 1 9 1 11.1 -1.3 >sigma
1 7 CYS 4 1 9 1 11.1 -1.3 >sigma
1 8 PRO 5 0 12 0 0.0 -1.9 >sigma
1 9 ALA 3 3 11 2 18.2 -0.9 .
1 10 GLY 3 4 6 4 66.7 1.6 >sigma
1 11 TRP 10 8 41 7 17.1 -1.0 .
1 12 GLN 7 6 23 3 13.0 -1.2 >sigma
1 13 PRO 5 0 10 0 0.0 -1.9 >sigma
1 14 LEU 7 3 12 3 25.0 -0.6 .
1 15 GLY 3 5 8 4 50.0 0.7 .
1 16 ASP 4 5 10 5 50.0 0.7 .
1 17 ARG 7 12 18 8 44.4 0.4 .
1 18 CYS 4 8 19 6 31.6 -0.2 .
1 19 ILE 6 17 25 14 56.0 1.0 >sigma
1 20 TYR 6 17 40 12 30.0 -0.3 .
1 21 TYR 6 11 18 8 44.4 0.4 .
1 22 GLU 5 10 19 6 31.6 -0.2 .
1 23 THR 4 5 11 4 36.4 0.0 .
1 24 THR 4 6 8 5 62.5 1.4 >sigma
1 25 ALA 3 12 12 8 66.7 1.6 >sigma
1 26 MET 6 10 37 9 24.3 -0.6 .
1 27 THR 4 13 24 10 41.7 0.3 .
1 28 TRP 10 18 42 13 31.0 -0.3 .
1 29 ALA 3 4 16 4 25.0 -0.6 .
1 30 LEU 7 16 25 8 32.0 -0.2 .
1 31 ALA 3 9 32 7 21.9 -0.7 .
1 32 GLU 5 5 32 4 12.5 -1.2 >sigma
1 33 THR 4 9 11 5 45.5 0.5 .
1 34 ASN 6 7 10 6 60.0 1.2 >sigma
1 35 CYS 4 8 17 6 35.3 -0.1 .
1 36 MET 6 4 14 4 28.6 -0.4 .
1 37 LYS 7 8 10 6 60.0 1.2 >sigma
1 38 LEU 7 12 19 9 47.4 0.6 .
1 39 GLY 3 7 7 4 57.1 1.1 >sigma
1 40 GLY 3 6 9 3 33.3 -0.2 .
1 41 HIS 6 6 7 4 57.1 1.1 >sigma
1 42 LEU 7 14 32 10 31.3 -0.3 .
1 43 ALA 3 13 18 11 61.1 1.3 >sigma
1 44 SER 4 4 10 3 30.0 -0.3 .
1 45 ILE 6 2 19 1 5.3 -1.6 >sigma
1 46 HIS 6 3 7 3 42.9 0.3 .
1 47 SER 4 7 16 3 18.8 -0.9 .
1 48 GLN 7 3 14 2 14.3 -1.1 >sigma
1 49 GLU 5 4 15 4 26.7 -0.5 .
1 50 GLU 5 7 27 4 14.8 -1.1 >sigma
1 51 HIS 6 7 23 6 26.1 -0.5 .
1 52 SER 4 10 16 7 43.8 0.4 .
1 53 PHE 7 15 23 12 52.2 0.8 .
1 54 ILE 6 12 16 8 50.0 0.7 .
1 55 GLN 7 11 13 7 53.8 0.9 .
1 56 THR 4 7 12 5 41.7 0.3 .
1 57 LEU 7 9 16 7 43.8 0.4 .
1 58 ASN 6 10 9 6 66.7 1.6 >sigma
1 59 ALA 3 8 15 6 40.0 0.2 .
1 60 GLY 3 5 15 3 20.0 -0.8 .
1 61 VAL 5 7 12 3 25.0 -0.6 .
1 62 VAL 5 6 7 5 71.4 1.8 >sigma
1 63 TRP 10 37 60 24 40.0 0.2 .
1 64 ILE 6 6 15 5 33.3 -0.2 .
1 65 GLY 3 7 12 5 41.7 0.3 .
1 66 GLY 3 8 14 4 28.6 -0.4 .
1 67 SER 4 12 12 6 50.0 0.7 .
1 68 ALA 3 19 25 14 56.0 1.0 >sigma
1 69 CYS 4 7 9 5 55.6 1.0 .
1 70 LEU 7 6 11 5 45.5 0.5 .
1 71 GLN 7 9 15 6 40.0 0.2 .
1 72 ALA 3 5 7 3 42.9 0.3 .
1 73 GLY 3 4 9 3 33.3 -0.2 .
1 74 ALA 3 7 12 6 50.0 0.7 .
1 75 TRP 10 20 32 15 46.9 0.5 .
1 76 THR 4 7 8 5 62.5 1.4 >sigma
1 77 TRP 10 15 27 10 37.0 0.0 .
1 78 SER 4 8 14 6 42.9 0.3 .
1 79 ASP 4 7 8 5 62.5 1.4 >sigma
1 80 GLY 3 6 11 5 45.5 0.5 .
1 81 THR 4 3 8 1 12.5 -1.2 >sigma
1 82 PRO 5 0 6 0 0.0 -1.9 >sigma
1 83 MET 6 4 11 3 27.3 -0.5 .
1 84 ASN 6 4 8 4 50.0 0.7 .
1 85 PHE 7 6 15 6 40.0 0.2 .
1 86 ARG 7 9 16 8 50.0 0.7 .
1 87 SER 4 5 6 4 66.7 1.6 >sigma
1 88 TRP 10 10 20 9 45.0 0.5 .
1 89 CYS 4 5 9 5 55.6 1.0 .
1 90 SER 4 1 7 1 14.3 -1.1 >sigma
1 91 THR 4 0 6 0 0.0 -1.9 >sigma
1 92 LYS 7 0 8 0 0.0 -1.9 >sigma
1 93 PRO 5 0 8 0 0.0 -1.9 >sigma
1 94 ASP 4 3 6 3 50.0 0.7 .
1 95 ASP 4 4 8 3 37.5 0.1 .
1 96 VAL 5 0 9 0 0.0 -1.9 >sigma
1 97 LEU 7 4 9 4 44.4 0.4 .
1 98 ALA 3 5 11 5 45.5 0.5 .
1 99 ALA 3 8 16 7 43.8 0.4 .
1 100 CYS 4 8 15 6 40.0 0.2 .
1 101 CYS 4 13 24 10 41.7 0.3 .
1 102 MET 6 3 24 2 8.3 -1.4 >sigma
1 103 GLN 7 8 33 7 21.2 -0.8 .
1 104 MET 6 9 16 7 43.8 0.4 .
1 105 THR 4 8 10 6 60.0 1.2 >sigma
1 106 ALA 3 6 10 5 50.0 0.7 .
1 107 ALA 3 14 18 11 61.1 1.3 >sigma
1 108 ALA 3 8 10 7 70.0 1.7 >sigma
1 109 ASP 4 10 10 8 80.0 2.3 >sigma
1 110 GLN 7 10 16 8 50.0 0.7 .
1 111 CYS 4 10 14 7 50.0 0.7 .
1 112 TRP 10 8 17 6 35.3 -0.1 .
1 113 ASP 4 6 7 3 42.9 0.3 .
1 114 ASP 4 4 16 3 18.8 -0.9 .
1 115 LEU 7 8 38 4 10.5 -1.3 >sigma
1 116 PRO 5 0 27 0 0.0 -1.9 >sigma
1 117 CYS 4 2 23 1 4.3 -1.6 >sigma
1 118 PRO 5 0 13 0 0.0 -1.9 >sigma
1 119 ALA 3 9 15 6 40.0 0.2 .
1 120 SER 4 9 20 6 30.0 -0.3 .
1 121 HIS 6 20 21 10 47.6 0.6 .
1 122 LYS 7 9 34 7 20.6 -0.8 .
1 123 SER 4 7 23 5 21.7 -0.7 .
1 124 VAL 5 13 11 5 45.5 0.5 .
1 125 CYS 4 16 18 12 66.7 1.6 >sigma
1 126 ALA 3 18 22 14 63.6 1.4 >sigma
1 127 MET 6 8 27 5 18.5 -0.9 .
1 128 THR 4 6 13 4 30.8 -0.3 .
1 129 PHE 7 5 6 3 50.0 0.7 .
stop_
save_