Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444324 | 2kgk RC | 16822 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kgk
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 174
_NOE_completeness_stats.Total_atom_count 2739
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 918
_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 30.6
_NOE_completeness_stats.Constraint_unexpanded_count 1709
_NOE_completeness_stats.Constraint_count 1709
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1996
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 97
_NOE_completeness_stats.Constraint_intraresidue_count 443
_NOE_completeness_stats.Constraint_surplus_count 97
_NOE_completeness_stats.Constraint_observed_count 1072
_NOE_completeness_stats.Constraint_expected_count 1915
_NOE_completeness_stats.Constraint_matched_count 586
_NOE_completeness_stats.Constraint_unmatched_count 486
_NOE_completeness_stats.Constraint_exp_nonobs_count 1329
_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 507 770 326 42.3 1.0 >sigma
medium-range 195 360 87 24.2 -0.4 .
long-range 370 785 173 22.0 -0.6 .
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 8 8 0 0 0 0 0 0 4 3 . 1 100.0 100.0
shell 2.00 2.50 210 91 0 0 0 0 0 11 36 28 . 16 43.3 45.4
shell 2.50 3.00 296 121 0 0 0 0 0 4 32 42 . 43 40.9 42.8
shell 3.00 3.50 499 140 0 0 0 0 0 1 25 44 . 70 28.1 35.5
shell 3.50 4.00 902 226 0 0 0 0 0 1 2 44 . 179 25.1 30.6
shell 4.00 4.50 1428 206 0 0 0 0 0 0 0 3 . 203 14.4 23.7
shell 4.50 5.00 2006 154 0 0 0 0 0 0 0 2 . 152 7.7 17.7
shell 5.00 5.50 2578 99 0 0 0 0 0 0 0 0 . 99 3.8 13.2
shell 5.50 6.00 2989 26 0 0 0 0 0 0 0 0 . 26 0.9 9.8
shell 6.00 6.50 3172 1 0 0 0 0 0 0 0 0 . 1 0.0 7.6
shell 6.50 7.00 3563 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.00 7.50 3914 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 7.50 8.00 4257 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.00 8.50 4566 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5
shell 8.50 9.00 4930 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0
sums . . 35318 1072 0 0 0 0 0 17 99 166 . 790 . .
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 6 12 3 25.0 -0.4 .
1 2 ILE 6 16 30 7 23.3 -0.5 .
1 3 VAL 5 7 32 1 3.1 -1.5 >sigma
1 4 SER 4 19 21 6 28.6 -0.2 .
1 5 PHE 7 15 51 8 15.7 -0.8 .
1 6 MET 6 14 20 5 25.0 -0.4 .
1 7 VAL 5 29 27 15 55.6 1.2 >sigma
1 8 ALA 3 15 23 8 34.8 0.1 .
1 9 MET 6 11 29 5 17.2 -0.8 .
1 10 ASP 4 15 31 8 25.8 -0.3 .
1 11 GLU 5 21 25 14 56.0 1.2 >sigma
1 12 ASN 6 18 24 14 58.3 1.4 >sigma
1 13 ARG 7 10 51 6 11.8 -1.1 >sigma
1 14 VAL 5 6 54 6 11.1 -1.1 >sigma
1 15 ILE 6 24 48 17 35.4 0.2 .
1 16 GLY 3 8 21 7 33.3 0.1 .
1 17 LYS 7 14 32 8 25.0 -0.4 .
1 18 ASP 4 15 19 9 47.4 0.8 .
1 19 ASN 6 8 7 3 42.9 0.6 .
1 20 ASN 6 0 12 0 0.0 -1.7 >sigma
1 21 LEU 7 0 15 0 0.0 -1.7 >sigma
1 22 PRO 5 0 21 0 0.0 -1.7 >sigma
1 23 TRP 10 0 6 0 0.0 -1.7 >sigma
1 24 ARG 7 0 10 0 0.0 -1.7 >sigma
1 25 LEU 7 0 31 0 0.0 -1.7 >sigma
1 26 PRO 5 14 28 7 25.0 -0.4 .
1 27 SER 4 9 16 5 31.3 -0.0 .
1 28 GLU 5 8 26 2 7.7 -1.3 >sigma
1 29 LEU 7 20 28 12 42.9 0.6 .
1 30 GLN 7 19 26 11 42.3 0.5 .
1 31 TYR 6 7 19 6 31.6 -0.0 .
1 32 VAL 5 21 33 14 42.4 0.5 .
1 33 LYS 7 20 29 14 48.3 0.8 .
1 34 LYS 7 11 22 8 36.4 0.2 .
1 35 THR 4 14 19 9 47.4 0.8 .
1 36 THR 4 22 18 14 77.8 2.4 >sigma
1 37 MET 6 8 14 4 28.6 -0.2 .
1 38 GLY 3 1 9 1 11.1 -1.1 >sigma
1 39 HIS 6 0 9 0 0.0 -1.7 >sigma
1 40 PRO 5 0 30 0 0.0 -1.7 >sigma
1 41 LEU 7 8 30 5 16.7 -0.8 .
1 42 ILE 6 23 60 12 20.0 -0.6 .
1 43 MET 6 21 39 10 25.6 -0.3 .
1 44 GLY 3 12 21 6 28.6 -0.2 .
1 45 ARG 7 10 27 5 18.5 -0.7 .
1 46 LYS 7 3 18 2 11.1 -1.1 >sigma
1 47 ASN 6 9 22 5 22.7 -0.5 .
1 48 TYR 6 23 41 14 34.1 0.1 .
1 49 GLU 5 14 18 6 33.3 0.1 .
1 50 ALA 3 16 15 7 46.7 0.8 .
1 51 ILE 6 17 22 10 45.5 0.7 .
1 52 GLY 3 11 10 5 50.0 0.9 .
1 53 ARG 7 0 8 0 0.0 -1.7 >sigma
1 54 PRO 5 1 12 1 8.3 -1.2 >sigma
1 55 LEU 7 1 10 1 10.0 -1.1 >sigma
1 56 PRO 5 0 10 0 0.0 -1.7 >sigma
1 57 GLY 3 0 8 0 0.0 -1.7 >sigma
1 58 ARG 7 0 8 0 0.0 -1.7 >sigma
1 59 ARG 7 3 14 0 0.0 -1.7 >sigma
1 60 ASN 6 7 13 2 15.4 -0.9 .
1 61 ILE 6 15 47 9 19.1 -0.7 .
1 62 ILE 6 41 56 21 37.5 0.3 .
1 63 VAL 5 24 34 12 35.3 0.2 .
1 64 THR 4 16 30 9 30.0 -0.1 .
1 65 ARG 7 6 6 2 33.3 0.1 .
1 66 ASN 6 15 13 6 46.2 0.7 .
1 67 GLU 5 10 8 5 62.5 1.6 >sigma
1 68 GLY 3 7 6 4 66.7 1.8 >sigma
1 69 TYR 6 11 23 6 26.1 -0.3 .
1 70 HIS 6 7 11 5 45.5 0.7 .
1 71 VAL 5 22 28 14 50.0 0.9 .
1 72 GLU 5 12 6 5 83.3 2.6 >sigma
1 73 GLY 3 9 5 5 100.0 3.5 >sigma
1 74 CYS 4 16 21 13 61.9 1.5 >sigma
1 75 GLU 5 16 19 8 42.1 0.5 .
1 76 VAL 5 13 28 7 25.0 -0.4 .
1 77 ALA 3 21 23 14 60.9 1.5 >sigma
1 78 HIS 6 15 18 10 55.6 1.2 >sigma
1 79 SER 4 9 12 5 41.7 0.5 .
1 80 VAL 5 28 31 12 38.7 0.3 .
1 81 GLU 5 25 21 12 57.1 1.3 >sigma
1 82 GLU 5 19 34 11 32.4 0.0 .
1 83 VAL 5 28 43 15 34.9 0.1 .
1 84 PHE 7 12 30 8 26.7 -0.3 .
1 85 GLU 5 15 30 6 20.0 -0.6 .
1 86 LEU 7 18 29 12 41.4 0.5 .
1 87 CYS 4 20 22 10 45.5 0.7 .
1 88 LYS 7 22 16 7 43.8 0.6 .
1 89 ASN 6 11 18 8 44.4 0.6 .
1 90 GLU 5 13 23 8 34.8 0.1 .
1 91 GLU 5 5 18 4 22.2 -0.5 .
1 92 GLU 5 7 22 4 18.2 -0.7 .
1 93 ILE 6 18 45 7 15.6 -0.9 .
1 94 PHE 7 10 26 5 19.2 -0.7 .
1 95 ILE 6 24 53 12 22.6 -0.5 .
1 96 PHE 7 12 28 7 25.0 -0.4 .
1 97 GLY 3 3 28 2 7.1 -1.3 >sigma
1 98 GLY 3 8 14 2 14.3 -0.9 .
1 99 ALA 3 24 22 10 45.5 0.7 .
1 100 GLN 7 18 18 10 55.6 1.2 >sigma
1 101 ILE 6 33 52 14 26.9 -0.3 .
1 102 TYR 6 14 35 7 20.0 -0.6 .
1 103 ASP 4 7 18 3 16.7 -0.8 .
1 104 LEU 7 5 17 2 11.8 -1.1 >sigma
1 105 PHE 7 8 49 3 6.1 -1.3 >sigma
1 106 LEU 7 9 28 5 17.9 -0.7 .
1 107 PRO 5 11 17 6 35.3 0.2 .
1 108 TYR 6 10 23 6 26.1 -0.3 .
1 109 VAL 5 26 42 15 35.7 0.2 .
1 110 ASP 4 11 27 6 22.2 -0.5 .
1 111 LYS 7 16 32 9 28.1 -0.2 .
1 112 LEU 7 43 52 22 42.3 0.5 .
1 113 TYR 6 13 34 6 17.6 -0.7 .
1 114 ILE 6 26 43 15 34.9 0.1 .
1 115 THR 4 13 24 8 33.3 0.1 .
1 116 LYS 7 14 22 6 27.3 -0.3 .
1 117 ILE 6 37 40 16 40.0 0.4 .
1 118 HIS 6 9 14 5 35.7 0.2 .
1 119 HIS 6 16 19 9 47.4 0.8 .
1 120 ALA 3 17 20 11 55.0 1.2 >sigma
1 121 PHE 7 9 7 5 71.4 2.0 >sigma
1 122 GLU 5 9 8 5 62.5 1.6 >sigma
1 123 GLY 3 3 14 2 14.3 -0.9 .
1 124 ASP 4 7 8 4 50.0 0.9 .
1 125 THR 4 16 25 9 36.0 0.2 .
1 126 PHE 7 6 24 3 12.5 -1.0 >sigma
1 127 PHE 7 7 25 2 8.0 -1.2 >sigma
1 128 PRO 5 4 14 4 28.6 -0.2 .
1 129 GLU 5 8 8 5 62.5 1.6 >sigma
1 130 MET 6 7 8 3 37.5 0.3 .
1 131 ASP 4 6 11 5 45.5 0.7 .
1 132 MET 6 6 10 5 50.0 0.9 .
1 133 THR 4 11 13 8 61.5 1.5 >sigma
1 134 ASN 6 6 13 5 38.5 0.3 .
1 135 TRP 10 23 50 11 22.0 -0.5 .
1 136 LYS 7 14 14 8 57.1 1.3 >sigma
1 137 GLU 5 12 24 8 33.3 0.1 .
1 138 VAL 5 23 27 13 48.1 0.8 .
1 139 PHE 7 27 31 20 64.5 1.7 >sigma
1 140 VAL 5 15 15 4 26.7 -0.3 .
1 141 GLU 5 21 24 11 45.8 0.7 .
1 142 LYS 7 17 18 7 38.9 0.3 .
1 143 GLY 3 21 17 11 64.7 1.7 >sigma
1 144 LEU 7 12 19 9 47.4 0.8 .
1 145 THR 4 7 19 6 31.6 -0.0 .
1 146 ASP 4 4 15 2 13.3 -1.0 .
1 147 GLU 5 5 12 4 33.3 0.1 .
1 148 LYS 7 11 28 8 28.6 -0.2 .
1 149 ASN 6 9 27 6 22.2 -0.5 .
1 150 PRO 5 0 13 0 0.0 -1.7 >sigma
1 151 TYR 6 0 26 0 0.0 -1.7 >sigma
1 152 THR 4 5 18 3 16.7 -0.8 .
1 153 TYR 6 23 40 17 42.5 0.5 .
1 154 TYR 6 22 30 7 23.3 -0.5 .
1 155 TYR 6 20 28 8 28.6 -0.2 .
1 156 HIS 6 20 20 9 45.0 0.7 .
1 157 VAL 5 30 39 20 51.3 1.0 .
1 158 TYR 6 42 45 20 44.4 0.6 .
1 159 GLU 5 22 26 11 42.3 0.5 .
1 160 LYS 7 26 34 15 44.1 0.6 .
1 161 GLN 7 17 19 12 63.2 1.6 >sigma
1 162 GLN 7 4 7 3 42.9 0.6 .
stop_
save_