Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580270 | 2mqb RC | 25026 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mqb
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 152
_NOE_completeness_stats.Total_atom_count 2301
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 807
_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 49.7
_NOE_completeness_stats.Constraint_unexpanded_count 2167
_NOE_completeness_stats.Constraint_count 2167
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2035
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 533
_NOE_completeness_stats.Constraint_surplus_count 30
_NOE_completeness_stats.Constraint_observed_count 1604
_NOE_completeness_stats.Constraint_expected_count 2010
_NOE_completeness_stats.Constraint_matched_count 998
_NOE_completeness_stats.Constraint_unmatched_count 606
_NOE_completeness_stats.Constraint_exp_nonobs_count 1012
_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 580 595 374 62.9 1.0 .
medium-range 306 344 168 48.8 -0.2 .
long-range 718 1071 456 42.6 -0.8 .
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 1 0 0 1 0 0 0 0 0 . 0 25.0 25.0
shell 2.00 2.50 226 177 0 59 74 28 12 3 1 0 . 0 78.3 77.4
shell 2.50 3.00 348 224 0 13 74 82 32 17 4 2 . 0 64.4 69.6
shell 3.00 3.50 558 273 0 1 38 94 72 44 21 3 . 0 48.9 59.4
shell 3.50 4.00 874 323 0 0 6 60 131 83 27 16 . 0 37.0 49.7
shell 4.00 4.50 1357 329 0 0 0 6 69 126 88 40 . 0 24.2 39.4
shell 4.50 5.00 1922 189 0 0 0 0 7 77 56 49 . 0 9.8 28.7
shell 5.00 5.50 2344 77 0 0 0 0 0 2 28 47 . 0 3.3 20.9
shell 5.50 6.00 2710 11 0 0 0 0 0 0 2 9 . 0 0.4 15.5
shell 6.00 6.50 2958 0 0 0 0 0 0 0 0 0 . 0 0.0 12.1
shell 6.50 7.00 3390 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6
shell 7.00 7.50 3707 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
shell 7.50 8.00 4009 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 8.00 8.50 4376 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
shell 8.50 9.00 4588 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
sums . . 33371 1604 0 73 193 270 323 352 227 166 . 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 1 GLY 3 0 2 0 0.0 -2.8 >sigma
1 2 GLU 5 2 4 1 25.0 -1.4 >sigma
1 3 GLU 5 5 5 3 60.0 0.4 .
1 4 LYS 7 6 13 4 30.8 -1.1 >sigma
1 5 MET 6 24 40 21 52.5 0.0 .
1 6 THR 4 21 17 10 58.8 0.4 .
1 7 ASN 6 24 34 18 52.9 0.1 .
1 8 GLY 3 10 15 7 46.7 -0.3 .
1 9 GLN 7 19 25 11 44.0 -0.4 .
1 10 LEU 7 44 53 29 54.7 0.2 .
1 11 TRP 10 66 81 44 54.3 0.1 .
1 12 LYS 7 29 40 19 47.5 -0.2 .
1 13 LYS 7 19 49 11 22.4 -1.6 >sigma
1 14 VAL 5 24 41 18 43.9 -0.4 .
1 15 LYS 7 22 62 16 25.8 -1.4 >sigma
1 16 ASP 4 19 18 12 66.7 0.8 .
1 17 SER 4 12 26 10 38.5 -0.7 .
1 18 LEU 7 21 52 13 25.0 -1.4 >sigma
1 19 ILE 6 18 33 10 30.3 -1.1 >sigma
1 20 ASP 4 11 20 7 35.0 -0.9 .
1 21 SER 4 13 24 8 33.3 -1.0 .
1 22 ASN 6 13 14 8 57.1 0.3 .
1 23 ILE 6 20 58 10 17.2 -1.8 >sigma
1 24 ILE 6 27 55 15 27.3 -1.3 >sigma
1 25 SER 4 17 23 13 56.5 0.3 .
1 26 GLY 3 12 17 7 41.2 -0.6 .
1 27 ASN 6 27 24 18 75.0 1.2 >sigma
1 28 GLU 5 24 24 16 66.7 0.8 .
1 29 ASN 6 14 23 7 30.4 -1.1 >sigma
1 30 GLU 5 17 24 10 41.7 -0.5 .
1 31 GLU 5 36 31 22 71.0 1.0 >sigma
1 32 ILE 6 46 56 31 55.4 0.2 .
1 33 THR 4 32 25 19 76.0 1.3 >sigma
1 34 VAL 5 41 47 24 51.1 -0.0 .
1 35 THR 4 34 35 24 68.6 0.9 .
1 36 TYR 6 38 47 26 55.3 0.2 .
1 37 VAL 5 30 33 21 63.6 0.6 .
1 38 ASN 6 29 24 14 58.3 0.4 .
1 39 LYS 7 19 18 9 50.0 -0.1 .
1 40 THR 4 18 16 8 50.0 -0.1 .
1 41 GLY 3 5 8 2 25.0 -1.4 >sigma
1 42 TYR 6 16 13 8 61.5 0.5 .
1 43 SER 4 17 20 11 55.0 0.2 .
1 44 SER 4 10 13 7 53.8 0.1 .
1 45 SER 4 21 15 11 73.3 1.2 >sigma
1 46 VAL 5 32 32 18 56.3 0.2 .
1 47 SER 4 19 16 11 68.8 0.9 .
1 48 ALA 3 33 18 11 61.1 0.5 .
1 49 TYR 6 36 22 20 90.9 2.1 >sigma
1 50 GLY 3 21 25 13 52.0 0.0 .
1 51 ASN 6 16 21 14 66.7 0.8 .
1 52 ASN 6 6 7 3 42.9 -0.5 .
1 53 ASN 6 12 16 8 50.0 -0.1 .
1 54 ASP 4 10 13 6 46.2 -0.3 .
1 55 ASP 4 3 12 3 25.0 -1.4 >sigma
1 56 PHE 7 6 13 4 30.8 -1.1 >sigma
1 57 SER 4 4 16 2 12.5 -2.1 >sigma
1 58 SER 4 0 5 0 0.0 -2.8 >sigma
1 59 THR 4 15 17 11 64.7 0.7 .
1 60 PRO 5 17 16 11 68.8 0.9 .
1 61 SER 4 7 16 3 18.8 -1.8 >sigma
1 62 ASN 6 20 19 11 57.9 0.3 .
1 63 PHE 7 22 39 16 41.0 -0.6 .
1 64 SER 4 21 17 11 64.7 0.7 .
1 65 LYS 7 26 25 18 72.0 1.1 >sigma
1 66 LEU 7 34 48 25 52.1 0.0 .
1 67 LYS 7 20 39 13 33.3 -1.0 .
1 68 GLU 5 24 30 16 53.3 0.1 .
1 69 ILE 6 23 52 15 28.8 -1.2 >sigma
1 70 ASP 4 21 16 12 75.0 1.2 >sigma
1 71 LEU 7 28 48 17 35.4 -0.9 .
1 72 LYS 7 15 22 11 50.0 -0.1 .
1 73 LYS 7 13 32 10 31.3 -1.1 >sigma
1 74 ASP 4 10 16 7 43.8 -0.4 .
1 75 ASN 6 13 11 6 54.5 0.2 .
1 76 VAL 5 29 31 15 48.4 -0.2 .
1 77 PRO 5 18 19 13 68.4 0.9 .
1 78 SER 4 13 14 10 71.4 1.1 >sigma
1 79 ASP 4 10 15 6 40.0 -0.6 .
1 80 ASP 4 20 22 12 54.5 0.2 .
1 81 PHE 7 30 22 15 68.2 0.9 .
1 82 ASN 6 9 9 5 55.6 0.2 .
1 83 THR 4 19 26 12 46.2 -0.3 .
1 84 THR 4 19 22 13 59.1 0.4 .
1 85 VAL 5 22 39 15 38.5 -0.7 .
1 86 SER 4 13 19 12 63.2 0.6 .
1 87 GLY 3 14 21 10 47.6 -0.2 .
1 88 GLU 5 27 39 16 41.0 -0.6 .
1 89 ASP 4 23 26 20 76.9 1.3 >sigma
1 90 SER 4 15 27 9 33.3 -1.0 .
1 91 TRP 10 86 77 61 79.2 1.5 >sigma
1 92 LYS 7 28 37 19 51.4 -0.0 .
1 93 THR 4 19 26 10 38.5 -0.7 .
1 94 LEU 7 24 49 17 34.7 -0.9 .
1 95 THR 4 36 33 23 69.7 1.0 .
1 96 SER 4 16 11 5 45.5 -0.3 .
1 97 LYS 7 13 33 8 24.2 -1.5 >sigma
1 98 LEU 7 26 47 17 36.2 -0.8 .
1 99 LYS 7 25 25 14 56.0 0.2 .
1 100 GLU 5 14 14 8 57.1 0.3 .
1 101 LYS 7 17 37 9 24.3 -1.5 >sigma
1 102 GLY 3 9 10 3 30.0 -1.2 >sigma
1 103 LEU 7 40 61 26 42.6 -0.5 .
1 104 VAL 5 30 40 16 40.0 -0.6 .
1 105 THR 4 20 14 10 71.4 1.1 >sigma
1 106 ASP 4 17 9 9 100.0 2.6 >sigma
1 107 GLY 3 13 13 9 69.2 0.9 .
1 108 GLN 7 33 29 17 58.6 0.4 .
1 109 THR 4 24 25 16 64.0 0.7 .
1 110 VAL 5 32 42 19 45.2 -0.3 .
1 111 THR 4 35 20 19 95.0 2.3 >sigma
1 112 ILE 6 31 46 21 45.7 -0.3 .
1 113 HIS 6 25 22 16 72.7 1.1 >sigma
1 114 CYS 4 18 22 8 36.4 -0.8 .
1 115 ASN 6 25 21 14 66.7 0.8 .
1 116 ASP 4 20 15 8 53.3 0.1 .
1 117 LYS 7 8 15 3 20.0 -1.7 >sigma
1 118 SER 4 11 13 6 46.2 -0.3 .
1 119 ASP 4 9 12 7 58.3 0.4 .
1 120 ASN 6 14 8 6 75.0 1.2 >sigma
1 121 THR 4 24 12 12 100.0 2.6 >sigma
1 122 LYS 7 18 14 12 85.7 1.8 >sigma
1 123 SER 4 12 14 5 35.7 -0.9 .
1 124 SER 4 20 18 13 72.2 1.1 >sigma
1 125 VAL 5 32 47 27 57.4 0.3 .
1 126 SER 4 23 23 17 73.9 1.2 >sigma
1 127 GLY 3 27 22 15 68.2 0.9 .
1 128 LYS 7 28 29 19 65.5 0.7 .
1 129 VAL 5 41 44 27 61.4 0.5 .
1 130 GLY 3 12 8 6 75.0 1.2 >sigma
1 131 ALA 3 15 13 8 61.5 0.5 .
1 132 ASP 4 12 8 6 75.0 1.2 >sigma
1 133 LEU 7 79 67 49 73.1 1.1 >sigma
1 134 THR 4 12 14 8 57.1 0.3 .
1 135 SER 4 13 12 10 83.3 1.7 >sigma
1 136 GLY 3 12 12 8 66.7 0.8 .
1 137 ASN 6 25 33 16 48.5 -0.2 .
1 138 GLY 3 7 8 4 50.0 -0.1 .
1 139 THR 4 9 20 6 30.0 -1.2 >sigma
1 140 THR 4 12 12 8 66.7 0.8 .
1 141 PHE 7 25 43 17 39.5 -0.6 .
1 142 LYS 7 32 39 22 56.4 0.3 .
1 143 LYS 7 22 45 12 26.7 -1.3 >sigma
1 144 ARG 7 17 24 9 37.5 -0.8 .
1 145 PHE 7 29 39 21 53.8 0.1 .
1 146 ILE 6 23 45 13 28.9 -1.2 >sigma
1 147 ASP 4 13 19 7 36.8 -0.8 .
1 148 LYS 7 21 28 15 53.6 0.1 .
1 149 ILE 6 19 56 11 19.6 -1.7 >sigma
1 150 THR 4 25 23 15 65.2 0.7 .
1 151 ILE 6 36 43 22 51.2 -0.0 .
1 152 ASP 4 15 13 10 76.9 1.3 >sigma
stop_
save_