Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415970 | 2def RC | 4089 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2def
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 148
_NOE_completeness_stats.Total_atom_count 2339
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 814
_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 37.1
_NOE_completeness_stats.Constraint_unexpanded_count 2019
_NOE_completeness_stats.Constraint_count 2019
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2846
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 119
_NOE_completeness_stats.Constraint_intraresidue_count 373
_NOE_completeness_stats.Constraint_surplus_count 104
_NOE_completeness_stats.Constraint_observed_count 1423
_NOE_completeness_stats.Constraint_expected_count 2755
_NOE_completeness_stats.Constraint_matched_count 1021
_NOE_completeness_stats.Constraint_unmatched_count 402
_NOE_completeness_stats.Constraint_exp_nonobs_count 1734
_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 308 751 255 34.0 -0.8 .
medium-range 309 539 194 36.0 -0.1 .
long-range 806 1465 572 39.0 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 76 40 0 6 2 5 4 0 7 16 . 0 52.6 52.6
shell 2.00 2.50 413 245 0 76 13 36 27 0 35 58 . 0 59.3 58.3
shell 2.50 3.00 505 255 0 47 8 26 23 0 77 74 . 0 50.5 54.3
shell 3.00 3.50 682 243 0 0 1 35 22 1 99 85 . 0 35.6 46.7
shell 3.50 4.00 1079 238 0 0 0 20 4 1 111 102 . 0 22.1 37.1
shell 4.00 4.50 1798 225 0 0 0 0 0 0 120 105 . 0 12.5 27.4
shell 4.50 5.00 2388 152 0 0 0 0 0 0 94 58 . 0 6.4 20.1
shell 5.00 5.50 2494 24 0 0 0 0 0 0 20 2 . 2 1.0 15.1
shell 5.50 6.00 3130 1 0 0 0 0 0 0 0 0 . 1 0.0 11.3
shell 6.00 6.50 3505 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
shell 6.50 7.00 3888 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 7.00 7.50 4342 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 7.50 8.00 4759 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.00 8.50 5105 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.50 9.00 5482 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
sums . . 39646 1423 0 129 24 122 80 2 563 500 . 3 . .
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 2 VAL 5 13 24 11 45.8 0.5 .
1 3 LEU 7 25 49 17 34.7 -0.2 .
1 4 GLN 7 8 13 6 46.2 0.5 .
1 5 VAL 5 12 44 10 22.7 -1.0 >sigma
1 6 LEU 7 18 44 15 34.1 -0.3 .
1 7 HIS 6 11 15 9 60.0 1.4 >sigma
1 8 ILE 6 25 57 20 35.1 -0.2 .
1 9 PRO 5 7 10 6 60.0 1.4 >sigma
1 10 ASP 4 11 28 8 28.6 -0.6 .
1 11 GLU 5 2 16 1 6.3 -2.1 >sigma
1 12 ARG 7 17 46 10 21.7 -1.1 >sigma
1 13 LEU 7 29 70 21 30.0 -0.5 .
1 14 ARG 7 10 31 5 16.1 -1.4 >sigma
1 15 LYS 7 17 31 12 38.7 0.0 .
1 16 VAL 5 13 23 9 39.1 0.1 .
1 17 ALA 3 17 27 12 44.4 0.4 .
1 18 LYS 7 12 23 7 30.4 -0.5 .
1 19 PRO 5 9 21 7 33.3 -0.3 .
1 20 VAL 5 19 39 15 38.5 0.0 .
1 21 GLU 5 2 12 2 16.7 -1.4 >sigma
1 22 GLU 5 3 15 3 20.0 -1.2 >sigma
1 23 VAL 5 27 57 17 29.8 -0.5 .
1 24 ASN 6 21 32 11 34.4 -0.2 .
1 25 ALA 3 4 18 4 22.2 -1.0 >sigma
1 26 GLU 5 14 30 9 30.0 -0.5 .
1 27 ILE 6 22 76 14 18.4 -1.3 >sigma
1 28 GLN 7 24 51 17 33.3 -0.3 .
1 29 ARG 7 13 34 10 29.4 -0.6 .
1 30 ILE 6 22 57 14 24.6 -0.9 .
1 31 VAL 5 32 64 23 35.9 -0.1 .
1 32 ASP 4 18 26 14 53.8 1.0 >sigma
1 33 ASP 4 21 21 17 81.0 2.8 >sigma
1 34 MET 6 46 71 35 49.3 0.7 .
1 35 PHE 7 66 70 52 74.3 2.4 >sigma
1 36 GLU 5 19 22 13 59.1 1.4 >sigma
1 37 THR 4 35 47 24 51.1 0.8 .
1 38 MET 6 51 68 41 60.3 1.5 >sigma
1 39 TYR 6 26 39 18 46.2 0.5 .
1 40 ALA 3 9 18 6 33.3 -0.3 .
1 41 GLU 5 13 22 8 36.4 -0.1 .
1 42 GLU 5 2 9 2 22.2 -1.0 >sigma
1 43 GLY 3 18 16 12 75.0 2.4 >sigma
1 44 ILE 6 12 31 9 29.0 -0.6 .
1 45 GLY 3 16 23 12 52.2 0.9 .
1 46 LEU 7 36 79 27 34.2 -0.3 .
1 47 ALA 3 26 44 20 45.5 0.5 .
1 48 ALA 3 21 39 15 38.5 0.0 .
1 49 THR 4 21 36 13 36.1 -0.1 .
1 50 GLN 7 38 57 26 45.6 0.5 .
1 51 VAL 5 18 59 14 23.7 -0.9 .
1 52 ASP 4 10 18 5 27.8 -0.7 .
1 53 ILE 6 15 35 11 31.4 -0.4 .
1 54 HIS 6 22 27 15 55.6 1.1 >sigma
1 55 GLN 7 21 50 17 34.0 -0.3 .
1 56 ARG 7 25 58 19 32.8 -0.3 .
1 57 ILE 6 26 78 22 28.2 -0.6 .
1 58 ILE 6 33 82 23 28.0 -0.7 .
1 59 VAL 5 68 69 54 78.3 2.6 >sigma
1 60 ILE 6 44 77 32 41.6 0.2 .
1 61 ASP 4 21 21 14 66.7 1.9 >sigma
1 62 VAL 5 14 39 9 23.1 -1.0 .
1 63 SER 4 17 27 13 48.1 0.7 .
1 64 GLU 5 4 13 2 15.4 -1.5 >sigma
1 65 ASN 6 8 18 2 11.1 -1.8 >sigma
1 66 ARG 7 11 17 9 52.9 1.0 .
1 67 ASP 4 6 17 3 17.6 -1.3 >sigma
1 68 GLU 5 13 29 10 34.5 -0.2 .
1 69 ARG 7 21 27 15 55.6 1.1 >sigma
1 70 LEU 7 19 51 13 25.5 -0.8 .
1 71 VAL 5 28 54 19 35.2 -0.2 .
1 72 LEU 7 18 79 16 20.3 -1.2 >sigma
1 73 ILE 6 14 81 12 14.8 -1.5 >sigma
1 74 ASN 6 18 41 15 36.6 -0.1 .
1 75 PRO 5 14 53 11 20.8 -1.1 >sigma
1 76 GLU 5 7 16 5 31.3 -0.4 .
1 77 LEU 7 14 36 11 30.6 -0.5 .
1 78 LEU 7 15 26 9 34.6 -0.2 .
1 79 GLU 5 16 35 15 42.9 0.3 .
1 80 LYS 7 15 29 10 34.5 -0.2 .
1 81 SER 4 11 14 7 50.0 0.8 .
1 82 GLY 3 9 12 7 58.3 1.3 >sigma
1 83 GLU 5 9 11 8 72.7 2.3 >sigma
1 84 THR 4 13 26 8 30.8 -0.5 .
1 85 GLY 3 16 17 11 64.7 1.7 >sigma
1 86 ILE 6 16 54 11 20.4 -1.2 >sigma
1 87 GLU 5 11 17 6 35.3 -0.2 .
1 88 GLU 5 8 26 7 26.9 -0.7 .
1 89 GLY 3 10 19 9 47.4 0.6 .
1 90 CYS 4 24 22 15 68.2 2.0 >sigma
1 91 LEU 7 22 46 16 34.8 -0.2 .
1 92 SER 4 26 34 18 52.9 1.0 .
1 93 ILE 6 40 60 29 48.3 0.7 .
1 94 PRO 5 9 32 8 25.0 -0.9 .
1 95 GLU 5 2 10 2 20.0 -1.2 >sigma
1 96 GLN 7 5 21 4 19.0 -1.2 >sigma
1 97 ARG 7 14 26 12 46.2 0.5 .
1 98 ALA 3 12 28 11 39.3 0.1 .
1 99 LEU 7 17 24 10 41.7 0.2 .
1 100 VAL 5 35 59 28 47.5 0.6 .
1 101 PRO 5 13 17 11 64.7 1.7 >sigma
1 102 ARG 7 39 77 27 35.1 -0.2 .
1 103 ALA 3 16 32 12 37.5 -0.0 .
1 104 GLU 5 18 40 15 37.5 -0.0 .
1 105 LYS 7 26 43 18 41.9 0.2 .
1 106 VAL 5 31 55 22 40.0 0.1 .
1 107 LYS 7 31 48 23 47.9 0.6 .
1 108 ILE 6 33 70 24 34.3 -0.2 .
1 109 ARG 7 20 39 16 41.0 0.2 .
1 110 ALA 3 17 36 15 41.7 0.2 .
1 111 LEU 7 31 60 22 36.7 -0.1 .
1 112 ASP 4 19 32 10 31.3 -0.4 .
1 113 ARG 7 19 53 15 28.3 -0.6 .
1 114 ASP 4 8 20 5 25.0 -0.9 .
1 115 GLY 3 16 25 12 48.0 0.6 .
1 116 LYS 7 13 25 8 32.0 -0.4 .
1 117 PRO 5 18 16 12 75.0 2.4 >sigma
1 118 PHE 7 38 49 31 63.3 1.6 >sigma
1 119 GLU 5 14 21 11 52.4 0.9 .
1 120 LEU 7 21 47 17 36.2 -0.1 .
1 121 GLU 5 16 24 11 45.8 0.5 .
1 122 ALA 3 19 24 16 66.7 1.9 >sigma
1 123 ASP 4 21 24 16 66.7 1.9 >sigma
1 124 GLY 3 10 19 6 31.6 -0.4 .
1 125 LEU 7 8 20 8 40.0 0.1 .
1 126 LEU 7 32 56 21 37.5 -0.0 .
1 127 ALA 3 20 35 13 37.1 -0.1 .
1 128 ILE 6 37 79 26 32.9 -0.3 .
1 129 CYS 4 28 34 17 50.0 0.8 .
1 130 ILE 6 34 71 23 32.4 -0.4 .
1 131 GLN 7 35 64 22 34.4 -0.2 .
1 132 HIS 6 22 40 13 32.5 -0.4 .
1 133 GLU 5 27 43 14 32.6 -0.4 .
1 134 MET 6 22 40 14 35.0 -0.2 .
1 135 ASP 4 16 23 7 30.4 -0.5 .
1 136 HIS 6 24 36 13 36.1 -0.1 .
1 137 LEU 7 34 62 30 48.4 0.7 .
1 138 VAL 5 16 32 12 37.5 -0.0 .
1 139 GLY 3 9 15 6 40.0 0.1 .
1 140 LYS 7 19 32 9 28.1 -0.6 .
1 141 LEU 7 10 62 6 9.7 -1.9 >sigma
1 142 PHE 7 40 79 30 38.0 -0.0 .
1 143 MET 6 14 52 9 17.3 -1.4 >sigma
1 144 ASP 4 8 18 4 22.2 -1.0 >sigma
1 145 TYR 6 32 49 21 42.9 0.3 .
1 146 LEU 7 15 47 8 17.0 -1.4 >sigma
1 147 SER 4 0 10 0 0.0 -2.5 >sigma
stop_
save_