Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396975 | 1so9 RC | 6190 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1so9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 164
_NOE_completeness_stats.Total_atom_count 2050
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 702
_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 47.5
_NOE_completeness_stats.Constraint_unexpanded_count 2726
_NOE_completeness_stats.Constraint_count 2726
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1891
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 17
_NOE_completeness_stats.Constraint_intraresidue_count 308
_NOE_completeness_stats.Constraint_surplus_count 217
_NOE_completeness_stats.Constraint_observed_count 2184
_NOE_completeness_stats.Constraint_expected_count 1757
_NOE_completeness_stats.Constraint_matched_count 835
_NOE_completeness_stats.Constraint_unmatched_count 1349
_NOE_completeness_stats.Constraint_exp_nonobs_count 922
_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 660 496 265 53.4 0.6 .
medium-range 352 239 125 52.3 0.4 .
long-range 1172 1022 445 43.5 -1.0 >sigma
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 5 3 0 0 0 0 1 0 0 0 . 2 60.0 60.0
shell 2.00 2.50 200 107 0 4 11 24 12 1 5 5 . 45 53.5 53.7
shell 2.50 3.00 287 170 0 0 5 13 8 14 16 12 . 102 59.2 56.9
shell 3.00 3.50 476 217 0 0 0 3 10 9 17 13 . 165 45.6 51.3
shell 3.50 4.00 789 338 0 0 0 2 15 24 22 24 . 251 42.8 47.5
shell 4.00 4.50 1227 443 0 0 0 0 7 47 51 46 . 292 36.1 42.8
shell 4.50 5.00 1741 356 0 0 0 0 0 18 31 25 . 282 20.4 34.6
shell 5.00 5.50 2019 237 0 0 0 0 0 0 8 19 . 210 11.7 27.7
shell 5.50 6.00 2356 152 0 0 0 0 0 0 0 8 . 144 6.5 22.2
shell 6.00 6.50 2641 106 0 0 0 0 0 0 0 0 . 106 4.0 18.1
shell 6.50 7.00 2845 35 0 0 0 0 0 0 0 0 . 35 1.2 14.8
shell 7.00 7.50 3075 14 0 0 0 0 0 0 0 0 . 14 0.5 12.3
shell 7.50 8.00 3361 6 0 0 0 0 0 0 0 0 . 6 0.2 10.4
shell 8.00 8.50 3569 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
shell 8.50 9.00 3930 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
sums . . 28521 2184 0 4 16 42 53 113 150 152 . 1,654 . .
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 21 VAL 5 11 5 4 80.0 1.7 >sigma
1 22 GLU 5 12 14 5 35.7 -0.6 .
1 23 GLN 7 36 18 11 61.1 0.7 .
1 24 ALA 3 21 24 12 50.0 0.2 .
1 25 SER 4 22 12 8 66.7 1.0 >sigma
1 26 ASP 4 11 9 4 44.4 -0.1 .
1 27 LEU 7 22 25 9 36.0 -0.5 .
1 28 ILE 6 35 39 17 43.6 -0.2 .
1 29 LEU 7 32 21 8 38.1 -0.4 .
1 30 ASP 4 17 6 4 66.7 1.0 >sigma
1 31 GLU 5 29 18 12 66.7 1.0 >sigma
1 32 LYS 7 29 20 8 40.0 -0.3 .
1 33 ILE 6 43 57 17 29.8 -0.9 .
1 34 LYS 7 47 35 14 40.0 -0.3 .
1 35 VAL 5 60 55 20 36.4 -0.5 .
1 36 THR 4 41 26 13 50.0 0.2 .
1 37 PHE 7 85 42 24 57.1 0.5 .
1 38 ASP 4 40 20 11 55.0 0.4 .
1 39 ALA 3 39 22 13 59.1 0.6 .
1 40 ASN 6 47 20 13 65.0 0.9 .
1 41 VAL 5 42 27 17 63.0 0.8 .
1 42 ALA 3 26 16 9 56.3 0.5 .
1 43 ALA 3 17 8 7 87.5 2.1 >sigma
1 44 GLY 3 14 15 6 40.0 -0.3 .
1 45 LEU 7 96 65 33 50.8 0.2 .
1 46 PRO 5 23 47 12 25.5 -1.1 >sigma
1 47 TRP 10 121 75 53 70.7 1.2 >sigma
1 48 GLU 5 28 27 17 63.0 0.8 .
1 49 PHE 7 73 44 24 54.5 0.4 .
1 50 VAL 5 37 19 15 78.9 1.7 >sigma
1 51 PRO 5 23 20 12 60.0 0.7 .
1 52 VAL 5 37 31 16 51.6 0.3 .
1 53 GLN 7 43 25 18 72.0 1.3 >sigma
1 54 ARG 7 20 21 8 38.1 -0.4 .
1 55 ASP 4 47 30 18 60.0 0.7 .
1 56 ILE 6 69 54 30 55.6 0.5 .
1 57 ASP 4 35 18 13 72.2 1.3 >sigma
1 58 VAL 5 43 48 13 27.1 -1.0 .
1 59 ARG 7 34 30 13 43.3 -0.2 .
1 60 ILE 6 52 56 27 48.2 0.1 .
1 61 GLY 3 23 23 9 39.1 -0.4 .
1 62 GLU 5 35 32 15 46.9 0.0 .
1 63 THR 4 30 27 13 48.1 0.1 .
1 64 VAL 5 50 26 16 61.5 0.8 .
1 65 GLN 7 26 10 7 70.0 1.2 >sigma
1 66 ILE 6 69 53 30 56.6 0.5 .
1 67 MET 6 43 20 13 65.0 0.9 .
1 68 TYR 6 54 34 23 67.6 1.1 >sigma
1 69 ARG 7 51 27 13 48.1 0.1 .
1 70 ALA 3 41 27 18 66.7 1.0 >sigma
1 71 LYS 7 44 36 18 50.0 0.2 .
1 72 ASN 6 69 46 29 63.0 0.8 .
1 73 LEU 7 32 15 8 53.3 0.3 .
1 74 ALA 3 35 31 16 51.6 0.3 .
1 75 SER 4 17 10 5 50.0 0.2 .
1 76 THR 4 24 20 9 45.0 -0.1 .
1 77 PRO 5 13 19 8 42.1 -0.2 .
1 78 THR 4 42 29 17 58.6 0.6 .
1 79 THR 4 30 15 7 46.7 0.0 .
1 80 GLY 3 18 23 5 21.7 -1.3 >sigma
1 81 GLN 7 17 16 2 12.5 -1.7 >sigma
1 82 ALA 3 29 26 11 42.3 -0.2 .
1 83 THR 4 19 9 5 55.6 0.5 .
1 84 PHE 7 46 27 21 77.8 1.6 >sigma
1 85 ASN 6 37 18 11 61.1 0.7 .
1 86 VAL 5 41 32 17 53.1 0.3 .
1 87 THR 4 28 27 9 33.3 -0.7 .
1 88 PRO 5 38 42 17 40.5 -0.3 .
1 89 MET 6 11 23 6 26.1 -1.1 >sigma
1 90 ALA 3 20 26 9 34.6 -0.6 .
1 91 ALA 3 50 39 22 56.4 0.5 .
1 92 GLY 3 28 25 11 44.0 -0.1 .
1 93 ALA 3 22 12 7 58.3 0.6 .
1 94 TYR 6 81 43 30 69.8 1.2 >sigma
1 95 PHE 7 53 44 19 43.2 -0.2 .
1 96 ASN 6 36 21 11 52.4 0.3 .
1 97 LYS 7 0 9 0 0.0 -2.4 >sigma
1 98 VAL 5 0 10 0 0.0 -2.4 >sigma
1 99 GLN 7 0 10 0 0.0 -2.4 >sigma
1 100 CYS 4 0 9 0 0.0 -2.4 >sigma
1 101 PHE 7 0 9 0 0.0 -2.4 >sigma
1 102 CYS 4 0 9 0 0.0 -2.4 >sigma
1 103 PHE 7 4 11 1 9.1 -1.9 >sigma
1 104 THR 4 0 9 0 0.0 -2.4 >sigma
1 105 GLU 5 5 18 1 5.6 -2.1 >sigma
1 106 THR 4 14 13 6 46.2 -0.0 .
1 107 THR 4 18 14 9 64.3 0.9 .
1 108 LEU 7 88 50 36 72.0 1.3 >sigma
1 109 GLU 5 22 19 12 63.2 0.8 .
1 110 PRO 5 25 28 11 39.3 -0.4 .
1 111 GLY 3 10 7 4 57.1 0.5 .
1 112 GLU 5 32 24 16 66.7 1.0 >sigma
1 113 GLU 5 32 20 13 65.0 0.9 .
1 114 MET 6 29 28 13 46.4 -0.0 .
1 115 GLU 5 17 17 7 41.2 -0.3 .
1 116 MET 6 7 13 4 30.8 -0.8 .
1 117 PRO 5 16 16 4 25.0 -1.1 >sigma
1 118 VAL 5 27 30 12 40.0 -0.3 .
1 119 VAL 5 23 23 10 43.5 -0.2 .
1 120 PHE 7 53 59 23 39.0 -0.4 .
1 121 PHE 7 44 53 20 37.7 -0.5 .
1 122 VAL 5 40 51 10 19.6 -1.4 >sigma
1 123 ASP 4 37 21 10 47.6 0.1 .
1 124 PRO 5 32 40 17 42.5 -0.2 .
1 125 GLU 5 40 25 18 72.0 1.3 >sigma
1 126 ILE 6 76 63 36 57.1 0.5 .
1 127 VAL 5 27 22 8 36.4 -0.5 .
1 128 LYS 7 36 20 15 75.0 1.4 >sigma
1 129 PRO 5 22 23 12 52.2 0.3 .
1 130 VAL 5 32 17 12 70.6 1.2 >sigma
1 131 GLU 5 33 19 12 63.2 0.8 .
1 132 THR 4 51 37 25 67.6 1.1 >sigma
1 133 GLN 7 31 17 11 64.7 0.9 .
1 134 GLY 3 11 7 3 42.9 -0.2 .
1 135 ILE 6 53 47 20 42.6 -0.2 .
1 136 LYS 7 22 24 6 25.0 -1.1 >sigma
1 137 THR 4 46 27 15 55.6 0.5 .
1 138 LEU 7 76 68 24 35.3 -0.6 .
1 139 THR 4 37 27 13 48.1 0.1 .
1 140 LEU 7 69 41 25 61.0 0.7 .
1 141 SER 4 38 21 13 61.9 0.8 .
1 142 TYR 6 52 38 20 52.6 0.3 .
1 143 THR 4 33 20 14 70.0 1.2 >sigma
1 144 PHE 7 42 59 16 27.1 -1.0 .
1 145 TYR 6 22 22 8 36.4 -0.5 .
1 146 PRO 5 24 44 11 25.0 -1.1 >sigma
1 147 ARG 7 20 15 6 40.0 -0.3 .
1 148 GLU 5 18 24 6 25.0 -1.1 >sigma
1 149 PRO 5 5 18 2 11.1 -1.8 >sigma
1 150 SER 4 2 8 2 25.0 -1.1 >sigma
1 151 LYS 7 14 24 3 12.5 -1.7 >sigma
stop_
save_