Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447494 | 2kpw RC | 16572 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kpw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 122
_NOE_completeness_stats.Total_atom_count 1898
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 662
_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 55.7
_NOE_completeness_stats.Constraint_unexpanded_count 1903
_NOE_completeness_stats.Constraint_count 1903
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1498
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 485
_NOE_completeness_stats.Constraint_surplus_count 126
_NOE_completeness_stats.Constraint_observed_count 1292
_NOE_completeness_stats.Constraint_expected_count 1389
_NOE_completeness_stats.Constraint_matched_count 774
_NOE_completeness_stats.Constraint_unmatched_count 518
_NOE_completeness_stats.Constraint_exp_nonobs_count 615
_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 538 448 312 69.6 1.0 >sigma
medium-range 153 181 82 45.3 -0.7 .
long-range 601 760 380 50.0 -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 8 5 0 0 0 0 0 1 0 1 . 3 62.5 62.5
shell 2.00 2.50 170 149 0 0 0 1 34 52 27 25 . 10 87.6 86.5
shell 2.50 3.00 211 145 0 0 0 0 3 31 34 31 . 46 68.7 76.9
shell 3.00 3.50 380 201 0 0 0 0 2 13 38 58 . 90 52.9 65.0
shell 3.50 4.00 620 274 0 0 0 0 0 3 17 52 . 202 44.2 55.7
shell 4.00 4.50 992 275 0 0 0 0 0 0 2 16 . 257 27.7 44.1
shell 4.50 5.00 1462 164 0 0 0 0 0 0 0 6 . 158 11.2 31.6
shell 5.00 5.50 1744 53 0 0 0 0 0 0 0 0 . 53 3.0 22.7
shell 5.50 6.00 1963 14 0 0 0 0 0 0 0 0 . 14 0.7 17.0
shell 6.00 6.50 2210 8 0 0 0 0 0 0 0 0 . 8 0.4 13.2
shell 6.50 7.00 2606 4 0 0 0 0 0 0 0 0 . 4 0.2 10.4
shell 7.00 7.50 2720 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 7.50 8.00 3009 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
shell 8.00 8.50 3211 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.50 9.00 3330 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
sums . . 24636 1292 0 0 0 1 39 100 118 189 . 845 . .
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 -2.7 >sigma
1 2 GLY 3 0 7 0 0.0 -2.7 >sigma
1 3 HIS 6 0 7 0 0.0 -2.7 >sigma
1 4 HIS 6 0 8 0 0.0 -2.7 >sigma
1 5 HIS 6 0 8 0 0.0 -2.7 >sigma
1 6 HIS 6 0 7 0 0.0 -2.7 >sigma
1 7 HIS 6 2 5 1 20.0 -1.7 >sigma
1 8 HIS 6 6 4 3 75.0 0.8 .
1 9 SER 4 8 5 5 100.0 2.0 >sigma
1 10 HIS 6 7 6 6 100.0 2.0 >sigma
1 11 MET 6 9 6 5 83.3 1.2 >sigma
1 12 THR 4 8 7 5 71.4 0.7 .
1 13 GLY 3 6 9 5 55.6 -0.1 .
1 14 ASN 6 12 11 7 63.6 0.3 .
1 15 VAL 5 26 35 17 48.6 -0.4 .
1 16 CYS 4 20 15 13 86.7 1.4 >sigma
1 17 ILE 6 34 60 25 41.7 -0.7 .
1 18 GLU 5 18 23 9 39.1 -0.8 .
1 19 GLU 5 14 19 9 47.4 -0.5 .
1 20 ILE 6 27 51 17 33.3 -1.1 >sigma
1 21 ASP 4 23 19 14 73.7 0.8 .
1 22 VAL 5 12 10 7 70.0 0.6 .
1 23 ASP 4 11 16 9 56.3 -0.0 .
1 24 GLY 3 16 13 7 53.8 -0.2 .
1 25 LYS 7 19 24 12 50.0 -0.3 .
1 26 PHE 7 33 43 26 60.5 0.2 .
1 27 ILE 6 35 65 26 40.0 -0.8 .
1 28 ARG 7 30 35 18 51.4 -0.3 .
1 29 LEU 7 42 58 23 39.7 -0.8 .
1 30 LYS 7 31 32 16 50.0 -0.3 .
1 31 ASN 6 44 42 25 59.5 0.1 .
1 32 THR 4 9 12 6 50.0 -0.3 .
1 33 SER 4 14 20 10 50.0 -0.3 .
1 34 GLU 5 13 9 6 66.7 0.5 .
1 35 GLN 7 15 14 8 57.1 0.0 .
1 36 ASP 4 29 19 14 73.7 0.8 .
1 37 GLN 7 22 21 13 61.9 0.2 .
1 38 PRO 5 20 16 15 93.8 1.7 >sigma
1 39 MET 6 16 31 10 32.3 -1.2 >sigma
1 40 GLY 3 13 12 4 33.3 -1.1 >sigma
1 41 GLY 3 5 8 2 25.0 -1.5 >sigma
1 42 TRP 10 18 41 12 29.3 -1.3 >sigma
1 43 GLU 5 17 27 12 44.4 -0.6 .
1 44 MET 6 46 44 31 70.5 0.6 .
1 45 ILE 6 44 49 31 63.3 0.3 .
1 46 ARG 7 37 48 22 45.8 -0.5 .
1 47 LYS 7 27 25 13 52.0 -0.2 .
1 48 ILE 6 30 38 18 47.4 -0.5 .
1 49 GLY 3 9 9 7 77.8 1.0 .
1 50 ASP 4 10 8 7 87.5 1.4 >sigma
1 51 THR 4 19 12 11 91.7 1.6 >sigma
1 52 SER 4 16 16 10 62.5 0.3 .
1 53 VAL 5 37 30 20 66.7 0.5 .
1 54 SER 4 28 21 18 85.7 1.3 >sigma
1 55 TYR 6 49 37 31 83.8 1.3 >sigma
1 56 LYS 7 11 15 4 26.7 -1.4 >sigma
1 57 TYR 6 36 50 26 52.0 -0.2 .
1 58 THR 4 21 18 10 55.6 -0.1 .
1 59 SER 4 12 11 6 54.5 -0.1 .
1 60 ARG 7 17 20 8 40.0 -0.8 .
1 61 TYR 6 34 27 17 63.0 0.3 .
1 62 VAL 5 40 20 18 90.0 1.6 >sigma
1 63 LEU 7 36 46 22 47.8 -0.4 .
1 64 LYS 7 32 19 14 73.7 0.8 .
1 65 ALA 3 40 17 16 94.1 1.7 >sigma
1 66 GLY 3 11 11 7 63.6 0.3 .
1 67 GLN 7 27 25 15 60.0 0.1 .
1 68 THR 4 28 27 17 63.0 0.3 .
1 69 VAL 5 33 43 21 48.8 -0.4 .
1 70 THR 4 30 33 21 63.6 0.3 .
1 71 ILE 6 47 59 40 67.8 0.5 .
1 72 TRP 10 52 53 34 64.2 0.3 .
1 73 ALA 3 32 30 23 76.7 0.9 .
1 74 ALA 3 21 23 15 65.2 0.4 .
1 75 ASN 6 13 18 9 50.0 -0.3 .
1 76 ALA 3 20 21 10 47.6 -0.4 .
1 77 GLY 3 11 7 4 57.1 0.0 .
1 78 VAL 5 22 14 8 57.1 0.0 .
1 79 THR 4 10 8 7 87.5 1.4 >sigma
1 80 ALA 3 16 15 11 73.3 0.8 .
1 81 SER 4 8 11 7 63.6 0.3 .
1 82 PRO 5 11 21 8 38.1 -0.9 .
1 83 PRO 5 7 6 2 33.3 -1.1 >sigma
1 84 THR 4 9 15 5 33.3 -1.1 >sigma
1 85 ASP 4 21 25 12 48.0 -0.4 .
1 86 LEU 7 32 45 21 46.7 -0.5 .
1 87 ILE 6 36 48 24 50.0 -0.3 .
1 88 TRP 10 68 54 43 79.6 1.1 >sigma
1 89 LYS 7 19 18 11 61.1 0.2 .
1 90 ASN 6 16 16 9 56.3 -0.0 .
1 91 GLN 7 24 22 11 50.0 -0.3 .
1 92 ASN 6 19 17 14 82.4 1.2 >sigma
1 93 SER 4 14 17 11 64.7 0.4 .
1 94 TRP 10 30 37 17 45.9 -0.5 .
1 95 GLY 3 10 10 5 50.0 -0.3 .
1 96 THR 4 9 14 7 50.0 -0.3 .
1 97 GLY 3 7 7 5 71.4 0.7 .
1 98 GLU 5 10 11 5 45.5 -0.5 .
1 99 ASP 4 9 6 5 83.3 1.2 >sigma
1 100 VAL 5 39 37 20 54.1 -0.1 .
1 101 LYS 7 26 28 14 50.0 -0.3 .
1 102 VAL 5 43 41 18 43.9 -0.6 .
1 103 ILE 6 43 54 28 51.9 -0.2 .
1 104 LEU 7 46 52 26 50.0 -0.3 .
1 105 LYS 7 34 38 19 50.0 -0.3 .
1 106 ASN 6 22 27 15 55.6 -0.1 .
1 107 SER 4 13 10 7 70.0 0.6 .
1 108 GLN 7 17 15 9 60.0 0.1 .
1 109 GLY 3 12 11 6 54.5 -0.1 .
1 110 GLU 5 17 17 9 52.9 -0.2 .
1 111 GLU 5 19 24 12 50.0 -0.3 .
1 112 VAL 5 25 24 16 66.7 0.5 .
1 113 ALA 3 29 26 19 73.1 0.8 .
1 114 GLN 7 29 25 15 60.0 0.1 .
1 115 ARG 7 29 26 17 65.4 0.4 .
1 116 SER 4 27 19 12 63.2 0.3 .
1 117 THR 4 24 20 15 75.0 0.8 .
1 118 VAL 5 12 9 6 66.7 0.5 .
1 119 PHE 7 11 6 5 83.3 1.2 >sigma
1 120 LYS 7 8 8 5 62.5 0.3 .
1 121 THR 4 8 7 6 85.7 1.3 >sigma
1 122 THR 4 4 3 3 100.0 2.0 >sigma
stop_
save_