Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448814 | 2o4e RC | 7270 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2o4e
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 165
_NOE_completeness_stats.Total_atom_count 2426
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 834
_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 33.1
_NOE_completeness_stats.Constraint_unexpanded_count 1909
_NOE_completeness_stats.Constraint_count 1941
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2207
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 36
_NOE_completeness_stats.Constraint_intraresidue_count 549
_NOE_completeness_stats.Constraint_surplus_count 31
_NOE_completeness_stats.Constraint_observed_count 1325
_NOE_completeness_stats.Constraint_expected_count 2180
_NOE_completeness_stats.Constraint_matched_count 721
_NOE_completeness_stats.Constraint_unmatched_count 604
_NOE_completeness_stats.Constraint_exp_nonobs_count 1459
_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 515 628 316 50.3 1.0 .
medium-range 118 233 47 20.2 -0.7 .
long-range 692 1319 358 27.1 -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 44 27 0 0 16 0 0 0 8 0 . 3 61.4 61.4
shell 2.00 2.50 270 160 0 0 59 0 0 0 96 0 . 5 59.3 59.6
shell 2.50 3.00 372 163 0 0 72 0 0 0 84 0 . 7 43.8 51.0
shell 3.00 3.50 586 193 0 0 53 0 0 0 114 0 . 26 32.9 42.7
shell 3.50 4.00 908 178 0 0 9 0 0 0 136 0 . 33 19.6 33.1
shell 4.00 4.50 1507 260 0 0 2 0 0 0 183 0 . 75 17.3 26.6
shell 4.50 5.00 1958 174 0 0 0 0 0 0 87 0 . 87 8.9 20.5
shell 5.00 5.50 2312 89 0 0 0 0 0 0 24 0 . 65 3.8 15.6
shell 5.50 6.00 2657 55 0 0 0 0 0 0 2 0 . 53 2.1 12.2
shell 6.00 6.50 2995 20 0 0 0 0 0 0 0 0 . 20 0.7 9.7
shell 6.50 7.00 3151 4 0 0 0 0 0 0 0 0 . 4 0.1 7.9
shell 7.00 7.50 3408 2 0 0 0 0 0 0 0 0 . 2 0.1 6.6
shell 7.50 8.00 3723 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5
shell 8.00 8.50 4000 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 8.50 9.00 4319 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
sums . . 32210 1325 0 0 211 0 0 0 734 0 . 380 . .
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 MET 6 0 4 0 0.0 -1.6 >sigma
1 2 GLY 3 0 7 0 0.0 -1.6 >sigma
1 3 SER 4 0 6 0 0.0 -1.6 >sigma
1 4 SER 4 0 7 0 0.0 -1.6 >sigma
1 5 HIS 6 0 8 0 0.0 -1.6 >sigma
1 6 HIS 6 0 8 0 0.0 -1.6 >sigma
1 7 HIS 6 0 8 0 0.0 -1.6 >sigma
1 8 HIS 6 0 8 0 0.0 -1.6 >sigma
1 9 HIS 6 0 7 0 0.0 -1.6 >sigma
1 10 HIS 6 0 7 0 0.0 -1.6 >sigma
1 11 SER 4 0 8 0 0.0 -1.6 >sigma
1 12 SER 4 0 8 0 0.0 -1.6 >sigma
1 13 GLY 3 0 7 0 0.0 -1.6 >sigma
1 14 LEU 7 0 7 0 0.0 -1.6 >sigma
1 15 VAL 5 0 9 0 0.0 -1.6 >sigma
1 16 PRO 5 0 8 0 0.0 -1.6 >sigma
1 17 ARG 7 0 8 0 0.0 -1.6 >sigma
1 18 GLY 3 0 8 0 0.0 -1.6 >sigma
1 19 SER 4 0 7 0 0.0 -1.6 >sigma
1 20 HIS 6 0 8 0 0.0 -1.6 >sigma
1 21 MET 6 0 9 0 0.0 -1.6 >sigma
1 22 ALA 3 0 8 0 0.0 -1.6 >sigma
1 23 SER 4 0 7 0 0.0 -1.6 >sigma
1 24 LYS 7 0 9 0 0.0 -1.6 >sigma
1 25 LEU 7 0 10 0 0.0 -1.6 >sigma
1 26 LYS 7 0 10 0 0.0 -1.6 >sigma
1 27 GLU 5 3 10 3 30.0 -0.2 .
1 28 ALA 3 4 9 4 44.4 0.5 .
1 29 ALA 3 6 13 3 23.1 -0.5 .
1 30 GLU 5 8 8 4 50.0 0.8 .
1 31 VAL 5 27 56 21 37.5 0.2 .
1 32 THR 4 18 30 9 30.0 -0.2 .
1 33 GLY 3 17 29 7 24.1 -0.5 .
1 34 SER 4 30 39 20 51.3 0.8 .
1 35 VAL 5 26 49 16 32.7 -0.1 .
1 36 SER 4 23 23 13 56.5 1.1 >sigma
1 37 LEU 7 21 57 13 22.8 -0.5 .
1 38 GLU 5 16 10 6 60.0 1.3 >sigma
1 39 ALA 3 13 27 10 37.0 0.2 .
1 40 LEU 7 7 11 5 45.5 0.6 .
1 41 GLU 5 13 28 6 21.4 -0.6 .
1 42 GLU 5 27 30 15 50.0 0.8 .
1 43 VAL 5 20 52 12 23.1 -0.5 .
1 44 GLN 7 18 31 10 32.3 -0.1 .
1 45 VAL 5 35 45 19 42.2 0.4 .
1 46 GLY 3 15 11 6 54.5 1.0 .
1 47 GLU 5 13 15 9 60.0 1.3 >sigma
1 48 ASN 6 22 19 8 42.1 0.4 .
1 49 LEU 7 16 50 7 14.0 -0.9 .
1 50 GLU 5 10 23 5 21.7 -0.6 .
1 51 VAL 5 14 35 7 20.0 -0.7 .
1 52 GLY 3 20 25 9 36.0 0.1 .
1 53 VAL 5 20 49 10 20.4 -0.6 .
1 54 GLY 3 13 26 7 26.9 -0.3 .
1 55 ILE 6 46 70 25 35.7 0.1 .
1 56 ASP 4 23 30 15 50.0 0.8 .
1 57 GLU 5 22 27 10 37.0 0.2 .
1 58 LEU 7 20 53 10 18.9 -0.7 .
1 59 VAL 5 15 27 8 29.6 -0.2 .
1 60 ASN 6 24 29 13 44.8 0.5 .
1 61 ALA 3 13 24 10 41.7 0.4 .
1 62 GLU 5 13 20 8 40.0 0.3 .
1 63 ALA 3 19 31 14 45.2 0.5 .
1 64 PHE 7 27 37 18 48.6 0.7 .
1 65 ALA 3 16 18 10 55.6 1.0 >sigma
1 66 TYR 6 42 65 23 35.4 0.1 .
1 67 ASP 4 12 13 8 61.5 1.3 >sigma
1 68 PHE 7 30 61 13 21.3 -0.6 .
1 69 THR 4 19 28 8 28.6 -0.2 .
1 70 LEU 7 15 58 8 13.8 -1.0 .
1 71 ASN 6 27 21 12 57.1 1.1 >sigma
1 72 TYR 6 29 65 17 26.2 -0.4 .
1 73 ASP 4 15 23 7 30.4 -0.2 .
1 74 GLU 5 20 28 11 39.3 0.3 .
1 75 ASN 6 13 12 6 50.0 0.8 .
1 76 ALA 3 19 22 9 40.9 0.3 .
1 77 PHE 7 34 75 22 29.3 -0.2 .
1 78 GLU 5 20 27 10 37.0 0.2 .
1 79 TYR 6 32 57 21 36.8 0.1 .
1 80 VAL 5 22 35 15 42.9 0.4 .
1 81 GLU 5 14 20 12 60.0 1.3 >sigma
1 82 ALA 3 30 39 13 33.3 -0.0 .
1 83 ILE 6 25 39 13 33.3 -0.0 .
1 84 SER 4 18 26 7 26.9 -0.3 .
1 85 ASP 4 11 16 7 43.8 0.5 .
1 86 ASP 4 9 5 4 80.0 2.2 >sigma
1 87 GLY 3 11 11 6 54.5 1.0 .
1 88 VAL 5 15 42 9 21.4 -0.6 .
1 89 PHE 7 18 23 9 39.1 0.3 .
1 90 VAL 5 24 50 16 32.0 -0.1 .
1 91 ASN 6 26 20 12 60.0 1.3 >sigma
1 92 ALA 3 21 30 11 36.7 0.1 .
1 93 LYS 7 16 15 7 46.7 0.6 .
1 94 LYS 7 18 43 7 16.3 -0.8 .
1 95 ILE 6 14 29 7 24.1 -0.5 .
1 96 GLU 5 16 25 7 28.0 -0.3 .
1 97 ASP 4 16 20 11 55.0 1.0 >sigma
1 98 GLY 3 12 22 10 45.5 0.6 .
1 99 LYS 7 19 35 10 28.6 -0.2 .
1 100 VAL 5 23 60 13 21.7 -0.6 .
1 101 ARG 7 19 32 10 31.3 -0.1 .
1 102 VAL 5 32 50 20 40.0 0.3 .
1 103 LEU 7 25 23 11 47.8 0.7 .
1 104 VAL 5 18 45 11 24.4 -0.4 .
1 105 SER 4 16 17 9 52.9 0.9 .
1 106 SER 4 10 21 4 19.0 -0.7 .
1 107 LEU 7 11 21 8 38.1 0.2 .
1 108 THR 4 15 22 11 50.0 0.8 .
1 109 GLY 3 5 11 4 36.4 0.1 .
1 110 GLU 5 10 12 7 58.3 1.2 >sigma
1 111 PRO 5 11 20 10 50.0 0.8 .
1 112 LEU 7 9 46 7 15.2 -0.9 .
1 113 PRO 5 6 21 4 19.0 -0.7 .
1 114 ALA 3 14 25 10 40.0 0.3 .
1 115 LYS 7 19 25 13 52.0 0.9 .
1 116 GLU 5 14 12 6 50.0 0.8 .
1 117 VAL 5 17 30 9 30.0 -0.2 .
1 118 LEU 7 19 64 12 18.8 -0.7 .
1 119 ALA 3 23 34 13 38.2 0.2 .
1 120 LYS 7 28 67 15 22.4 -0.5 .
1 121 VAL 5 21 53 11 20.8 -0.6 .
1 122 VAL 5 15 37 7 18.9 -0.7 .
1 123 LEU 7 31 54 11 20.4 -0.6 .
1 124 ARG 7 32 35 10 28.6 -0.2 .
1 125 ALA 3 28 34 15 44.1 0.5 .
1 126 GLU 5 16 22 7 31.8 -0.1 .
1 127 ALA 3 16 19 10 52.6 0.9 .
1 128 LYS 7 32 49 17 34.7 0.0 .
1 129 ALA 3 17 32 10 31.3 -0.1 .
1 130 GLU 5 16 21 6 28.6 -0.2 .
1 131 GLY 3 17 10 8 80.0 2.2 >sigma
1 132 SER 4 17 20 10 50.0 0.8 .
1 133 ASN 6 25 17 12 70.6 1.8 >sigma
1 134 LEU 7 14 44 7 15.9 -0.9 .
1 135 SER 4 21 17 8 47.1 0.6 .
1 136 VAL 5 14 42 5 11.9 -1.0 >sigma
1 137 THR 4 19 14 5 35.7 0.1 .
1 138 ASN 6 14 14 6 42.9 0.4 .
1 139 SER 4 19 18 7 38.9 0.2 .
1 140 SER 4 28 18 11 61.1 1.3 >sigma
1 141 VAL 5 29 50 17 34.0 0.0 .
1 142 GLY 3 21 18 14 77.8 2.1 >sigma
1 143 ASP 4 26 24 13 54.2 1.0 .
1 144 GLY 3 15 19 10 52.6 0.9 .
1 145 GLU 5 11 13 6 46.2 0.6 .
1 146 GLY 3 12 8 6 75.0 2.0 >sigma
1 147 LEU 7 11 13 5 38.5 0.2 .
1 148 VAL 5 14 23 8 34.8 0.0 .
1 149 HIS 6 23 24 11 45.8 0.6 .
1 150 GLU 5 13 9 7 77.8 2.1 >sigma
1 151 ILE 6 28 59 17 28.8 -0.2 .
1 152 ALA 3 16 22 10 45.5 0.6 .
1 153 GLY 3 13 15 8 53.3 0.9 .
1 154 THR 4 19 26 9 34.6 0.0 .
1 155 GLU 5 15 22 8 36.4 0.1 .
1 156 LYS 7 26 55 14 25.5 -0.4 .
1 157 THR 4 25 28 17 60.7 1.3 >sigma
1 158 VAL 5 24 52 15 28.8 -0.2 .
1 159 ASN 6 36 24 15 62.5 1.4 >sigma
1 160 ILE 6 59 72 30 41.7 0.4 .
1 161 ILE 6 24 32 12 37.5 0.2 .
1 162 GLU 5 18 25 11 44.0 0.5 .
1 163 GLY 3 13 13 8 61.5 1.3 >sigma
1 164 THR 4 5 6 5 83.3 2.4 >sigma
1 165 SER 4 3 3 3 100.0 3.2 >sigma
stop_
save_