Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
531324 | 2lap RC | 17532 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lap
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 169
_NOE_completeness_stats.Total_atom_count 1120
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 393
_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 30.6
_NOE_completeness_stats.Constraint_unexpanded_count 504
_NOE_completeness_stats.Constraint_count 511
_NOE_completeness_stats.Constraint_exp_unfiltered_count 692
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 57
_NOE_completeness_stats.Constraint_intraresidue_count 111
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 341
_NOE_completeness_stats.Constraint_expected_count 690
_NOE_completeness_stats.Constraint_matched_count 211
_NOE_completeness_stats.Constraint_unmatched_count 130
_NOE_completeness_stats.Constraint_exp_nonobs_count 479
_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 121 310 93 30.0 -0.7 .
medium-range 105 189 60 31.7 1.0 >sigma
long-range 115 191 58 30.4 -0.3 .
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 1 1 0 1 0 0 0 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 36 21 0 7 0 2 1 2 6 1 . 2 58.3 59.5
shell 2.50 3.00 122 61 0 14 0 20 3 3 13 5 . 3 50.0 52.2
shell 3.00 3.50 221 66 0 1 3 24 7 6 11 2 . 12 29.9 39.2
shell 3.50 4.00 310 62 0 0 0 19 2 4 15 5 . 17 20.0 30.6
shell 4.00 4.50 444 51 0 0 0 0 0 7 24 2 . 18 11.5 23.1
shell 4.50 5.00 757 43 0 0 0 1 0 5 12 4 . 21 5.7 16.1
shell 5.00 5.50 953 21 0 0 0 0 0 0 6 2 . 13 2.2 11.5
shell 5.50 6.00 1167 9 0 0 0 0 0 0 0 0 . 9 0.8 8.4
shell 6.00 6.50 1222 3 0 0 0 0 0 0 0 0 . 3 0.2 6.5
shell 6.50 7.00 1335 1 0 0 0 0 0 0 0 0 . 1 0.1 5.2
shell 7.00 7.50 1393 2 0 0 0 0 0 0 0 0 . 2 0.1 4.3
shell 7.50 8.00 1580 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.00 8.50 1571 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
shell 8.50 9.00 1605 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
sums . . 12717 341 0 23 3 66 13 27 87 21 . 101 . .
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 98 MET 6 1 4 0 0.0 -1.6 >sigma
1 99 ILE 6 4 9 2 22.2 -0.4 .
1 100 GLY 3 3 11 2 18.2 -0.6 .
1 101 VAL 5 14 19 7 36.8 0.4 .
1 102 LYS 7 7 17 4 23.5 -0.3 .
1 103 GLU 5 1 14 1 7.1 -1.2 >sigma
1 104 LEU 7 22 36 13 36.1 0.4 .
1 105 ARG 7 16 26 11 42.3 0.8 .
1 106 ASP 4 11 17 8 47.1 1.0 >sigma
1 107 ALA 3 14 18 6 33.3 0.2 .
1 108 PHE 7 33 52 20 38.5 0.5 .
1 109 ARG 7 9 17 7 41.2 0.7 .
1 110 GLU 5 7 15 3 20.0 -0.5 .
1 111 PHE 7 13 33 9 27.3 -0.1 .
1 112 ASP 4 16 20 10 50.0 1.2 >sigma
1 113 THR 4 11 8 4 50.0 1.2 >sigma
1 114 ASN 6 9 13 7 53.8 1.4 >sigma
1 115 GLY 3 8 12 6 50.0 1.2 >sigma
1 116 ASP 4 0 10 0 0.0 -1.6 >sigma
1 117 GLY 3 5 11 3 27.3 -0.1 .
1 118 GLU 5 14 17 6 35.3 0.4 .
1 119 ILE 6 40 51 21 41.2 0.7 .
1 120 SER 4 8 16 5 31.3 0.1 .
1 121 THR 4 14 22 7 31.8 0.2 .
1 122 SER 4 3 13 2 15.4 -0.8 .
1 123 GLU 5 15 25 10 40.0 0.6 .
1 124 LEU 7 12 39 9 23.1 -0.3 .
1 125 ARG 7 12 26 11 42.3 0.8 .
1 126 GLU 5 4 15 4 26.7 -0.1 .
1 127 ALA 3 10 19 9 47.4 1.0 >sigma
1 128 MET 6 12 22 7 31.8 0.2 .
1 129 ARG 7 2 14 2 14.3 -0.8 .
1 130 LYS 7 1 14 1 7.1 -1.2 >sigma
1 131 LEU 7 6 17 2 11.8 -1.0 .
1 132 LEU 7 6 10 4 40.0 0.6 .
1 133 GLY 3 6 9 3 33.3 0.2 .
1 134 HIS 6 0 7 0 0.0 -1.6 >sigma
1 135 GLN 7 2 9 0 0.0 -1.6 >sigma
1 136 VAL 5 5 10 3 30.0 0.1 .
1 137 GLY 3 3 8 3 37.5 0.5 .
1 138 HIS 6 0 7 0 0.0 -1.6 >sigma
1 139 ARG 7 0 9 0 0.0 -1.6 >sigma
1 140 ASP 4 0 11 0 0.0 -1.6 >sigma
1 141 ILE 6 14 40 8 20.0 -0.5 .
1 142 GLU 5 2 14 2 14.3 -0.8 .
1 143 GLU 5 3 17 3 17.6 -0.6 .
1 144 ILE 6 5 32 4 12.5 -0.9 .
1 145 ILE 6 20 56 15 26.8 -0.1 .
1 146 ARG 7 4 19 4 21.1 -0.4 .
1 147 ASP 4 5 17 3 17.6 -0.6 .
1 148 VAL 5 12 37 7 18.9 -0.6 .
1 149 ASP 4 9 21 5 23.8 -0.3 .
1 150 LEU 7 13 10 5 50.0 1.2 >sigma
1 151 ASN 6 9 13 6 46.2 1.0 .
1 152 GLY 3 14 10 8 80.0 2.9 >sigma
1 153 ASP 4 6 10 5 50.0 1.2 >sigma
1 154 GLY 3 12 10 7 70.0 2.3 >sigma
1 155 ARG 7 9 15 5 33.3 0.2 .
1 156 VAL 5 30 43 16 37.2 0.5 .
1 157 ASP 4 13 18 9 50.0 1.2 >sigma
1 158 PHE 7 25 36 13 36.1 0.4 .
1 159 GLU 5 10 18 7 38.9 0.6 .
1 160 GLU 5 12 31 8 25.8 -0.2 .
1 161 PHE 7 27 51 15 29.4 0.0 .
1 162 VAL 5 28 33 18 54.5 1.5 >sigma
1 163 ARG 7 9 19 8 42.1 0.7 .
1 164 MET 6 7 23 5 21.7 -0.4 .
1 165 MET 6 4 18 3 16.7 -0.7 .
1 166 SER 4 1 13 1 7.7 -1.2 >sigma
1 167 ARG 7 0 4 0 0.0 -1.6 >sigma
stop_
save_