Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602187 | 2mux RC | 19111 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mux
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 166
_NOE_completeness_stats.Total_atom_count 2250
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 793
_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 36.2
_NOE_completeness_stats.Constraint_unexpanded_count 974
_NOE_completeness_stats.Constraint_count 974
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1263
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 82
_NOE_completeness_stats.Constraint_intraresidue_count 155
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 737
_NOE_completeness_stats.Constraint_expected_count 1263
_NOE_completeness_stats.Constraint_matched_count 457
_NOE_completeness_stats.Constraint_unmatched_count 280
_NOE_completeness_stats.Constraint_exp_nonobs_count 806
_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 370 675 267 39.6 0.6 .
medium-range 283 360 137 38.1 0.4 .
long-range 84 228 53 23.2 -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 6 5 0 1 1 0 0 0 0 0 . 3 83.3 83.3
shell 2.00 2.50 91 58 0 4 9 1 1 0 10 0 . 33 63.7 64.9
shell 2.50 3.00 264 134 0 1 15 1 4 0 37 0 . 76 50.8 54.6
shell 3.00 3.50 343 122 0 0 12 2 7 0 31 1 . 69 35.6 45.3
shell 3.50 4.00 559 138 0 0 0 2 6 2 30 1 . 97 24.7 36.2
shell 4.00 4.50 766 137 0 0 0 0 3 0 18 2 . 114 17.9 29.3
shell 4.50 5.00 1310 99 0 0 0 0 0 1 9 2 . 87 7.6 20.8
shell 5.00 5.50 1566 32 0 0 0 0 0 0 3 0 . 29 2.0 14.8
shell 5.50 6.00 1807 12 0 0 0 0 0 0 0 0 . 12 0.7 11.0
shell 6.00 6.50 1885 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 6.50 7.00 1898 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 7.00 7.50 1939 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 7.50 8.00 2102 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 8.00 8.50 2028 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 1931 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 18495 737 0 6 37 6 21 3 138 6 . 520 . .
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 MET 6 2 5 2 40.0 0.3 .
1 22 THR 4 7 9 5 55.6 1.2 >sigma
1 23 VAL 5 6 8 6 75.0 2.3 >sigma
1 24 GLU 5 6 8 4 50.0 0.8 .
1 25 GLN 7 4 9 4 44.4 0.5 .
1 26 ASN 6 8 10 7 70.0 2.0 >sigma
1 27 VAL 5 8 10 7 70.0 2.0 >sigma
1 28 LEU 7 8 11 5 45.5 0.6 .
1 29 GLN 7 6 10 3 30.0 -0.3 .
1 30 GLN 7 3 9 3 33.3 -0.1 .
1 31 SER 4 3 10 3 30.0 -0.3 .
1 32 ALA 3 2 11 2 18.2 -1.0 >sigma
1 33 ALA 3 3 13 2 15.4 -1.2 >sigma
1 34 GLN 7 4 13 4 30.8 -0.3 .
1 35 LYS 7 7 12 4 33.3 -0.1 .
1 36 HIS 6 14 15 5 33.3 -0.1 .
1 37 GLN 7 9 26 8 30.8 -0.3 .
1 38 GLN 7 13 11 5 45.5 0.6 .
1 39 THR 4 20 19 10 52.6 1.0 >sigma
1 40 PHE 7 33 61 22 36.1 0.0 .
1 41 LEU 7 27 59 17 28.8 -0.4 .
1 42 ASN 6 21 15 7 46.7 0.6 .
1 43 GLN 7 22 31 14 45.2 0.6 .
1 44 LEU 7 32 82 21 25.6 -0.6 .
1 45 ARG 7 19 31 9 29.0 -0.4 .
1 46 GLU 5 21 20 12 60.0 1.4 >sigma
1 47 ILE 6 38 51 27 52.9 1.0 >sigma
1 48 THR 4 36 40 22 55.0 1.1 >sigma
1 49 GLY 3 8 12 4 33.3 -0.1 .
1 50 ILE 6 26 38 14 36.8 0.1 .
1 51 ASN 6 10 12 4 33.3 -0.1 .
1 52 ASP 4 18 19 10 52.6 1.0 >sigma
1 53 THR 4 12 12 7 58.3 1.3 >sigma
1 54 GLN 7 15 16 8 50.0 0.8 .
1 55 ILE 6 25 34 11 32.4 -0.2 .
1 56 LEU 7 28 71 17 23.9 -0.7 .
1 57 GLN 7 14 25 9 36.0 0.0 .
1 58 GLN 7 17 21 6 28.6 -0.4 .
1 59 ALA 3 24 29 9 31.0 -0.3 .
1 60 LEU 7 22 49 9 18.4 -1.0 >sigma
1 61 LYS 7 13 19 5 26.3 -0.6 .
1 62 ASP 4 15 18 9 50.0 0.8 .
1 63 SER 4 17 34 8 23.5 -0.7 .
1 64 ASN 6 9 10 6 60.0 1.4 >sigma
1 65 GLY 3 11 15 4 26.7 -0.5 .
1 66 ASN 6 19 27 8 29.6 -0.4 .
1 67 LEU 7 45 55 32 58.2 1.3 >sigma
1 68 GLU 5 26 20 11 55.0 1.1 >sigma
1 69 LEU 7 27 44 14 31.8 -0.2 .
1 70 ALA 3 31 41 18 43.9 0.5 .
1 71 VAL 5 52 61 36 59.0 1.4 >sigma
1 72 ALA 3 27 29 14 48.3 0.7 .
1 73 PHE 7 30 40 11 27.5 -0.5 .
1 74 LEU 7 29 57 16 28.1 -0.5 .
1 75 THR 4 16 19 8 42.1 0.4 .
1 76 ALA 3 13 15 7 46.7 0.6 .
1 77 LYS 7 5 8 5 62.5 1.6 >sigma
1 78 ASN 6 5 9 3 33.3 -0.1 .
1 79 ALA 3 4 7 2 28.6 -0.4 .
1 80 LYS 7 5 18 5 27.8 -0.5 .
1 81 THR 4 8 13 7 53.8 1.1 >sigma
1 82 PRO 5 10 18 8 44.4 0.5 .
1 83 GLN 7 3 10 3 30.0 -0.3 .
1 84 GLN 7 1 6 1 16.7 -1.1 >sigma
1 85 GLU 5 2 7 1 14.3 -1.3 >sigma
1 86 GLU 5 4 10 3 30.0 -0.3 .
1 87 THR 4 3 9 3 33.3 -0.1 .
1 88 THR 4 3 8 1 12.5 -1.4 >sigma
1 89 TYR 6 4 9 2 22.2 -0.8 .
1 90 TYR 6 3 10 2 20.0 -0.9 .
1 91 GLN 7 2 10 2 20.0 -0.9 .
1 92 THR 4 4 9 3 33.3 -0.1 .
1 93 ALA 3 4 8 2 25.0 -0.6 .
1 94 LEU 7 5 9 2 22.2 -0.8 .
1 95 PRO 5 6 9 2 22.2 -0.8 .
1 96 GLY 3 2 9 0 0.0 -2.1 >sigma
1 97 ASN 6 1 7 1 14.3 -1.3 >sigma
1 98 ASP 4 2 7 2 28.6 -0.4 .
1 99 ARG 7 1 8 1 12.5 -1.4 >sigma
1 100 TYR 6 5 14 4 28.6 -0.4 .
1 101 ILE 6 8 13 6 46.2 0.6 .
1 102 SER 4 3 8 2 25.0 -0.6 .
1 103 VAL 5 3 8 2 25.0 -0.6 .
1 104 GLY 3 4 7 3 42.9 0.4 .
1 105 SER 4 2 5 2 40.0 0.3 .
1 106 GLN 7 2 7 2 28.6 -0.4 .
1 107 ALA 3 3 8 3 37.5 0.1 .
1 108 ASP 4 4 5 4 80.0 2.6 >sigma
1 109 THR 4 6 10 5 50.0 0.8 .
1 110 ASN 6 5 7 3 42.9 0.4 .
1 111 VAL 5 6 13 4 30.8 -0.3 .
1 112 ILE 6 7 15 5 33.3 -0.1 .
1 113 ASP 4 9 21 7 33.3 -0.1 .
1 114 LEU 7 5 10 4 40.0 0.3 .
1 115 THR 4 6 16 6 37.5 0.1 .
1 116 GLY 3 6 12 4 33.3 -0.1 .
1 117 ASP 4 2 8 2 25.0 -0.6 .
1 118 ASP 4 1 9 0 0.0 -2.1 >sigma
1 119 LYS 7 1 9 0 0.0 -2.1 >sigma
1 120 ASP 4 0 14 0 0.0 -2.1 >sigma
1 121 ASP 4 3 14 2 14.3 -1.3 >sigma
1 122 LEU 7 7 23 6 26.1 -0.6 .
1 123 GLN 7 7 17 4 23.5 -0.7 .
1 124 ARG 7 10 21 8 38.1 0.1 .
1 125 ALA 3 8 21 6 28.6 -0.4 .
1 126 ILE 6 8 27 5 18.5 -1.0 >sigma
1 127 ALA 3 7 18 6 33.3 -0.1 .
1 128 LEU 7 3 15 3 20.0 -0.9 .
1 129 SER 4 7 16 6 37.5 0.1 .
1 130 LEU 7 5 16 5 31.3 -0.3 .
1 131 ALA 3 8 21 8 38.1 0.1 .
1 132 GLU 5 6 14 6 42.9 0.4 .
1 133 SER 4 5 19 5 26.3 -0.6 .
1 134 ASN 6 2 15 2 13.3 -1.3 >sigma
1 135 ARG 7 4 21 4 19.0 -1.0 .
1 136 ALA 3 5 12 5 41.7 0.4 .
1 137 PHE 7 9 14 5 35.7 0.0 .
1 138 ARG 7 7 15 6 40.0 0.3 .
1 139 GLU 5 9 7 4 57.1 1.3 >sigma
1 140 THR 4 6 9 3 33.3 -0.1 .
1 141 GLY 3 3 6 2 33.3 -0.1 .
1 142 ILE 6 6 7 3 42.9 0.4 .
1 143 THR 4 7 8 5 62.5 1.6 >sigma
1 144 ASP 4 11 8 6 75.0 2.3 >sigma
1 145 GLU 5 8 11 7 63.6 1.7 >sigma
1 146 GLU 5 10 13 5 38.5 0.2 .
1 147 GLN 7 13 14 7 50.0 0.8 .
1 148 ALA 3 14 16 8 50.0 0.8 .
1 149 ILE 6 14 19 10 52.6 1.0 >sigma
1 150 SER 4 14 16 10 62.5 1.6 >sigma
1 151 ARG 7 12 17 8 47.1 0.7 .
1 152 VAL 5 13 20 9 45.0 0.5 .
1 153 LEU 7 12 17 8 47.1 0.7 .
1 154 GLU 5 14 17 9 52.9 1.0 >sigma
1 155 ALA 3 9 13 7 53.8 1.1 >sigma
1 156 SER 4 8 12 5 41.7 0.4 .
1 157 ILE 6 10 13 8 61.5 1.5 >sigma
1 158 ALA 3 7 11 7 63.6 1.7 >sigma
1 159 GLU 5 1 7 1 14.3 -1.3 >sigma
1 160 ASN 6 0 8 0 0.0 -2.1 >sigma
1 161 LYS 7 0 9 0 0.0 -2.1 >sigma
1 162 ALA 3 1 8 1 12.5 -1.4 >sigma
1 163 CYS 4 3 7 3 42.9 0.4 .
1 164 LEU 7 2 10 2 20.0 -0.9 .
1 165 LYS 7 0 11 0 0.0 -2.1 >sigma
1 166 ARG 7 0 5 0 0.0 -2.1 >sigma
stop_
save_