Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576541 | 2mfl RC | 19554 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mfl
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 1495
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 523
_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 29.7
_NOE_completeness_stats.Constraint_unexpanded_count 655
_NOE_completeness_stats.Constraint_count 655
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1010
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 193
_NOE_completeness_stats.Constraint_surplus_count 39
_NOE_completeness_stats.Constraint_observed_count 423
_NOE_completeness_stats.Constraint_expected_count 975
_NOE_completeness_stats.Constraint_matched_count 290
_NOE_completeness_stats.Constraint_unmatched_count 133
_NOE_completeness_stats.Constraint_exp_nonobs_count 685
_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 180 390 142 36.4 0.8 .
medium-range 62 201 33 16.4 -1.0 .
long-range 181 384 115 29.9 0.2 .
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 2.50 105 56 0 5 26 17 6 2 0 0 . 0 53.3 53.2
shell 2.50 3.00 148 64 0 3 17 24 18 2 0 0 . 0 43.2 47.5
shell 3.00 3.50 272 79 0 1 8 32 26 11 1 0 . 0 29.0 38.0
shell 3.50 4.00 446 89 0 0 0 10 55 20 3 1 . 0 20.0 29.7
shell 4.00 4.50 726 75 0 0 0 4 33 28 9 1 . 0 10.3 21.5
shell 4.50 5.00 999 34 0 0 0 0 3 17 13 1 . 0 3.4 14.8
shell 5.00 5.50 1288 24 0 0 0 0 1 1 10 12 . 0 1.9 10.6
shell 5.50 6.00 1518 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 6.00 6.50 1720 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 6.50 7.00 1824 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 7.00 7.50 1910 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 7.50 8.00 2077 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.00 8.50 2199 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
shell 8.50 9.00 2384 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
sums . . 17620 423 0 9 51 89 142 81 36 15 . 0 . .
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 90 GLU 5 0 3 0 0.0 -1.4 >sigma
1 91 LYS 7 0 8 0 0.0 -1.4 >sigma
1 92 ALA 3 0 11 0 0.0 -1.4 >sigma
1 93 LYS 7 0 10 0 0.0 -1.4 >sigma
1 94 ARG 7 3 19 2 10.5 -0.9 .
1 95 HIS 6 2 13 0 0.0 -1.4 >sigma
1 96 GLU 5 1 16 1 6.3 -1.1 >sigma
1 97 ALA 3 4 18 4 22.2 -0.3 .
1 98 TRP 10 17 40 9 22.5 -0.3 .
1 99 ILE 6 8 19 8 42.1 0.7 .
1 100 THR 4 5 16 5 31.3 0.1 .
1 101 LEU 7 9 27 7 25.9 -0.1 .
1 102 GLU 5 8 23 7 30.4 0.1 .
1 103 LYS 7 6 14 5 35.7 0.4 .
1 104 ALA 3 7 18 5 27.8 -0.0 .
1 105 TYR 6 10 33 8 24.2 -0.2 .
1 106 GLU 5 6 13 4 30.8 0.1 .
1 107 ASP 4 5 12 5 41.7 0.6 .
1 108 ALA 3 3 13 3 23.1 -0.3 .
1 109 GLU 5 7 14 7 50.0 1.1 >sigma
1 110 THR 4 7 12 7 58.3 1.5 >sigma
1 111 VAL 5 10 34 9 26.5 -0.1 .
1 112 THR 4 10 18 6 33.3 0.2 .
1 113 GLY 3 7 18 4 22.2 -0.3 .
1 114 VAL 5 15 27 7 25.9 -0.1 .
1 115 ILE 6 32 60 23 38.3 0.5 .
1 116 ASN 6 12 16 8 50.0 1.1 >sigma
1 117 GLY 3 16 13 9 69.2 2.0 >sigma
1 118 LYS 7 19 23 10 43.5 0.7 .
1 119 VAL 5 25 22 16 72.7 2.2 >sigma
1 120 LYS 7 10 7 6 85.7 2.8 >sigma
1 121 GLY 3 6 7 3 42.9 0.7 .
1 122 GLY 3 12 15 5 33.3 0.2 .
1 123 PHE 7 40 53 28 52.8 1.2 >sigma
1 124 THR 4 22 24 15 62.5 1.7 >sigma
1 125 VAL 5 35 58 27 46.6 0.9 .
1 126 GLU 5 16 22 9 40.9 0.6 .
1 127 LEU 7 18 57 10 17.5 -0.5 .
1 128 ASN 6 11 12 4 33.3 0.2 .
1 129 GLY 3 5 11 3 27.3 -0.1 .
1 130 ILE 6 20 39 12 30.8 0.1 .
1 131 ARG 7 5 14 5 35.7 0.4 .
1 132 ALA 3 19 34 12 35.3 0.3 .
1 133 PHE 7 34 33 22 66.7 1.9 >sigma
1 134 LEU 7 23 48 15 31.3 0.1 .
1 135 PRO 5 2 30 2 6.7 -1.1 >sigma
1 136 GLY 3 2 15 0 0.0 -1.4 >sigma
1 137 SER 4 0 14 0 0.0 -1.4 >sigma
1 138 LEU 7 1 22 1 4.5 -1.2 >sigma
1 139 VAL 5 11 20 11 55.0 1.3 >sigma
1 140 ASP 4 4 7 4 57.1 1.4 >sigma
1 141 VAL 5 0 8 0 0.0 -1.4 >sigma
1 142 ARG 7 0 12 0 0.0 -1.4 >sigma
1 143 PRO 5 0 9 0 0.0 -1.4 >sigma
1 144 VAL 5 2 8 2 25.0 -0.2 .
1 145 ARG 7 2 10 2 20.0 -0.4 .
1 146 ASP 4 1 8 1 12.5 -0.8 .
1 147 THR 4 2 15 2 13.3 -0.7 .
1 148 LEU 7 2 9 2 22.2 -0.3 .
1 149 HIS 6 6 14 5 35.7 0.4 .
1 150 LEU 7 15 27 12 44.4 0.8 .
1 151 GLU 5 6 18 5 27.8 -0.0 .
1 152 GLY 3 6 10 4 40.0 0.6 .
1 153 LYS 7 12 35 8 22.9 -0.3 .
1 154 GLU 5 12 17 7 41.2 0.6 .
1 155 LEU 7 12 29 6 20.7 -0.4 .
1 156 GLU 5 3 19 2 10.5 -0.9 .
1 157 PHE 7 37 54 28 51.9 1.1 >sigma
1 158 LYS 7 2 28 0 0.0 -1.4 >sigma
1 159 VAL 5 6 33 6 18.2 -0.5 .
1 160 ILE 6 6 29 4 13.8 -0.7 .
1 161 LYS 7 7 15 4 26.7 -0.1 .
1 162 LEU 7 6 28 3 10.7 -0.9 .
1 163 ASP 4 3 11 2 18.2 -0.5 .
1 164 GLN 7 1 11 0 0.0 -1.4 >sigma
1 165 LYS 7 2 15 2 13.3 -0.7 .
1 166 ARG 7 2 16 2 12.5 -0.8 .
1 167 ASN 6 3 10 2 20.0 -0.4 .
1 168 ASN 6 9 14 4 28.6 0.0 .
1 169 VAL 5 8 30 4 13.3 -0.7 .
1 170 VAL 5 22 27 14 51.9 1.1 >sigma
1 171 VAL 5 29 40 20 50.0 1.1 >sigma
1 172 SER 4 4 24 3 12.5 -0.8 .
1 173 ARG 7 0 29 0 0.0 -1.4 >sigma
1 174 ARG 7 1 15 1 6.7 -1.1 >sigma
1 175 ALA 3 5 29 3 10.3 -0.9 .
1 176 VAL 5 10 27 6 22.2 -0.3 .
1 177 ILE 6 8 24 7 29.2 0.0 .
1 178 GLU 5 14 25 10 40.0 0.6 .
1 179 SER 4 11 16 8 50.0 1.1 >sigma
1 180 GLU 5 9 15 8 53.3 1.2 >sigma
1 181 ASN 6 7 9 6 66.7 1.9 >sigma
1 182 SER 4 3 3 2 66.7 1.9 >sigma
stop_
save_