Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445855 | 2kks RC | 16371 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kks
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 146
_NOE_completeness_stats.Total_atom_count 2345
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 826
_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 56.4
_NOE_completeness_stats.Constraint_unexpanded_count 2208
_NOE_completeness_stats.Constraint_count 2208
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2032
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 523
_NOE_completeness_stats.Constraint_surplus_count 250
_NOE_completeness_stats.Constraint_observed_count 1435
_NOE_completeness_stats.Constraint_expected_count 1806
_NOE_completeness_stats.Constraint_matched_count 1019
_NOE_completeness_stats.Constraint_unmatched_count 416
_NOE_completeness_stats.Constraint_exp_nonobs_count 787
_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 512 599 380 63.4 0.9 .
medium-range 263 343 165 48.1 -0.8 .
long-range 660 864 474 54.9 -0.1 .
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 14 10 0 2 4 4 0 0 0 0 . 0 71.4 71.4
shell 2.00 2.50 182 159 0 20 66 24 13 11 7 11 . 7 87.4 86.2
shell 2.50 3.00 310 250 0 1 50 56 41 31 26 13 . 32 80.6 82.8
shell 3.00 3.50 473 278 0 0 11 39 56 42 37 29 . 64 58.8 71.2
shell 3.50 4.00 827 322 0 0 5 37 51 46 41 45 . 97 38.9 56.4
shell 4.00 4.50 1326 263 0 0 0 0 25 43 55 37 . 103 19.8 40.9
shell 4.50 5.00 1853 101 0 0 0 0 0 12 18 30 . 41 5.5 27.7
shell 5.00 5.50 2277 42 0 0 0 0 0 0 2 5 . 35 1.8 19.6
shell 5.50 6.00 2694 7 0 0 0 0 0 0 0 2 . 5 0.3 14.4
shell 6.00 6.50 3027 2 0 0 0 0 0 0 0 0 . 2 0.1 11.0
shell 6.50 7.00 3417 1 0 0 0 0 0 0 0 0 . 1 0.0 8.8
shell 7.00 7.50 3708 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 7.50 8.00 4027 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9
shell 8.00 8.50 4407 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 8.50 9.00 4578 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 33120 1435 0 23 136 160 186 185 186 172 . 387 . .
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 21 20 16 80.0 1.3 >sigma
1 2 ILE 6 33 64 24 37.5 -1.0 >sigma
1 3 THR 4 31 33 22 66.7 0.6 .
1 4 LEU 7 36 65 29 44.6 -0.6 .
1 5 THR 4 35 37 22 59.5 0.2 .
1 6 LYS 7 15 20 11 55.0 -0.1 .
1 7 LYS 7 13 23 10 43.5 -0.7 .
1 8 GLN 7 34 57 24 42.1 -0.8 .
1 9 MET 6 41 46 29 63.0 0.4 .
1 10 GLU 5 23 26 15 57.7 0.1 .
1 11 GLU 5 16 28 13 46.4 -0.5 .
1 12 MET 6 36 49 30 61.2 0.3 .
1 13 LEU 7 31 39 23 59.0 0.1 .
1 14 ALA 3 19 16 11 68.8 0.7 .
1 15 HIS 6 23 32 16 50.0 -0.3 .
1 16 ALA 3 23 27 16 59.3 0.2 .
1 17 ARG 7 17 23 10 43.5 -0.7 .
1 18 GLN 7 18 16 10 62.5 0.3 .
1 19 ALA 3 19 19 12 63.2 0.4 .
1 20 LEU 7 20 35 16 45.7 -0.6 .
1 21 PRO 5 7 12 5 41.7 -0.8 .
1 22 ASN 6 10 10 6 60.0 0.2 .
1 23 GLU 5 12 12 7 58.3 0.1 .
1 24 ALA 3 13 23 13 56.5 0.0 .
1 25 CYS 4 11 11 6 54.5 -0.1 .
1 26 GLY 3 21 22 16 72.7 0.9 .
1 27 LEU 7 44 56 34 60.7 0.2 .
1 28 LEU 7 42 59 31 52.5 -0.2 .
1 29 GLY 3 23 22 16 72.7 0.9 .
1 30 GLY 3 23 28 19 67.9 0.6 .
1 31 ARG 7 20 27 15 55.6 -0.0 .
1 32 ARG 7 26 27 18 66.7 0.6 .
1 33 ASP 4 19 16 12 75.0 1.0 >sigma
1 34 GLY 3 11 7 6 85.7 1.6 >sigma
1 35 ASP 4 5 7 5 71.4 0.8 .
1 36 ASP 4 15 17 10 58.8 0.1 .
1 37 ARG 7 16 45 11 24.4 -1.8 >sigma
1 38 TRP 10 33 39 25 64.1 0.4 .
1 39 VAL 5 32 49 25 51.0 -0.3 .
1 40 GLU 5 22 26 17 65.4 0.5 .
1 41 ARG 7 19 25 11 44.0 -0.7 .
1 42 VAL 5 38 47 28 59.6 0.2 .
1 43 TYR 6 42 40 27 67.5 0.6 .
1 44 PRO 5 12 26 12 46.2 -0.6 .
1 45 LEU 7 28 37 20 54.1 -0.1 .
1 46 ASN 6 16 13 10 76.9 1.1 >sigma
1 47 ASN 6 16 11 9 81.8 1.4 >sigma
1 48 LEU 7 27 25 14 56.0 -0.0 .
1 49 ASP 4 17 16 9 56.3 -0.0 .
1 50 GLN 7 3 6 3 50.0 -0.3 .
1 51 SER 4 13 16 8 50.0 -0.3 .
1 52 PRO 5 2 13 2 15.4 -2.3 >sigma
1 53 GLU 5 7 15 6 40.0 -0.9 .
1 54 HIS 6 9 16 8 50.0 -0.3 .
1 55 PHE 7 17 18 13 72.2 0.9 .
1 56 SER 4 18 16 12 75.0 1.0 >sigma
1 57 MET 6 21 22 13 59.1 0.2 .
1 58 ASP 4 16 24 11 45.8 -0.6 .
1 59 PRO 5 11 16 7 43.8 -0.7 .
1 60 ARG 7 8 18 6 33.3 -1.3 >sigma
1 61 GLU 5 23 23 15 65.2 0.5 .
1 62 GLN 7 30 33 18 54.5 -0.1 .
1 63 LEU 7 20 25 9 36.0 -1.1 >sigma
1 64 THR 4 19 21 11 52.4 -0.2 .
1 65 ALA 3 31 28 19 67.9 0.6 .
1 66 VAL 5 31 37 23 62.2 0.3 .
1 67 LYS 7 19 23 14 60.9 0.3 .
1 68 ASP 4 17 18 14 77.8 1.2 >sigma
1 69 MET 6 41 46 25 54.3 -0.1 .
1 70 ARG 7 11 20 10 50.0 -0.3 .
1 71 LYS 7 9 17 8 47.1 -0.5 .
1 72 ASN 6 9 20 9 45.0 -0.6 .
1 73 GLY 3 6 10 5 50.0 -0.3 .
1 74 TRP 10 21 43 18 41.9 -0.8 .
1 75 VAL 5 23 26 19 73.1 0.9 .
1 76 MET 6 30 30 22 73.3 0.9 .
1 77 LEU 7 39 60 29 48.3 -0.4 .
1 78 GLY 3 25 23 17 73.9 1.0 .
1 79 ASN 6 28 26 20 76.9 1.1 >sigma
1 80 PHE 7 48 62 38 61.3 0.3 .
1 81 HIS 6 14 12 10 83.3 1.5 >sigma
1 82 SER 4 22 25 16 64.0 0.4 .
1 83 HIS 6 15 24 11 45.8 -0.6 .
1 84 PRO 5 11 25 10 40.0 -0.9 .
1 85 ALA 3 11 15 8 53.3 -0.2 .
1 86 THR 4 11 16 9 56.3 -0.0 .
1 87 PRO 5 7 9 6 66.7 0.6 .
1 88 ALA 3 23 25 18 72.0 0.9 .
1 89 ARG 7 12 15 11 73.3 0.9 .
1 90 PRO 5 22 33 17 51.5 -0.3 .
1 91 SER 4 10 15 7 46.7 -0.5 .
1 92 ALA 3 11 11 8 72.7 0.9 .
1 93 GLU 5 5 16 4 25.0 -1.7 >sigma
1 94 ASP 4 12 23 9 39.1 -1.0 .
1 95 LYS 7 14 24 13 54.2 -0.1 .
1 96 ARG 7 8 16 6 37.5 -1.0 >sigma
1 97 LEU 7 18 23 13 56.5 0.0 .
1 98 ALA 3 23 18 14 77.8 1.2 >sigma
1 99 PHE 7 9 11 7 63.6 0.4 .
1 100 ASP 4 12 19 9 47.4 -0.5 .
1 101 PRO 5 4 9 3 33.3 -1.3 >sigma
1 102 SER 4 6 9 3 33.3 -1.3 >sigma
1 103 LEU 7 32 29 23 79.3 1.3 >sigma
1 104 SER 4 17 17 13 76.5 1.1 >sigma
1 105 TYR 6 33 32 24 75.0 1.0 >sigma
1 106 LEU 7 40 57 30 52.6 -0.2 .
1 107 ILE 6 31 43 22 51.2 -0.3 .
1 108 ILE 6 50 50 30 60.0 0.2 .
1 109 SER 4 25 22 18 81.8 1.4 >sigma
1 110 LEU 7 23 38 10 26.3 -1.7 >sigma
1 111 ALA 3 19 13 9 69.2 0.7 .
1 112 GLU 5 9 17 7 41.2 -0.8 .
1 113 PRO 5 8 15 7 46.7 -0.5 .
1 114 GLN 7 14 16 9 56.3 -0.0 .
1 115 LYS 7 13 13 9 69.2 0.7 .
1 116 PRO 5 22 23 16 69.6 0.7 .
1 117 VAL 5 26 20 15 75.0 1.0 >sigma
1 118 CYS 4 28 19 18 94.7 2.1 >sigma
1 119 LYS 7 13 31 12 38.7 -1.0 .
1 120 SER 4 27 35 26 74.3 1.0 .
1 121 PHE 7 35 60 30 50.0 -0.3 .
1 122 LEU 7 27 38 20 52.6 -0.2 .
1 123 ILE 6 37 49 28 57.1 0.0 .
1 124 LYS 7 19 26 14 53.8 -0.1 .
1 125 LYS 7 11 10 8 80.0 1.3 >sigma
1 126 ASP 4 9 12 8 66.7 0.6 .
1 127 GLY 3 11 9 6 66.7 0.6 .
1 128 VAL 5 36 30 20 66.7 0.6 .
1 129 ASP 4 22 19 16 84.2 1.6 >sigma
1 130 GLU 5 15 13 9 69.2 0.7 .
1 131 GLU 5 17 26 14 53.8 -0.1 .
1 132 GLU 5 12 11 9 81.8 1.4 >sigma
1 133 ILE 6 37 48 26 54.2 -0.1 .
1 134 ILE 6 36 27 20 74.1 1.0 .
1 135 LEU 7 38 29 19 65.5 0.5 .
1 136 LYS 7 25 26 17 65.4 0.5 .
1 137 GLU 5 9 11 8 72.7 0.9 .
1 138 GLU 5 12 15 10 66.7 0.6 .
1 139 LEU 7 15 21 12 57.1 0.0 .
1 140 GLU 5 7 8 5 62.5 0.3 .
1 141 HIS 6 1 8 1 12.5 -2.4 >sigma
1 142 HIS 6 0 8 0 0.0 -3.1 >sigma
1 143 HIS 6 0 8 0 0.0 -3.1 >sigma
1 144 HIS 6 0 7 0 0.0 -3.1 >sigma
1 145 HIS 6 0 6 0 0.0 -3.1 >sigma
1 146 HIS 6 0 3 0 0.0 -3.1 >sigma
stop_
save_