Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406742 | 1xu0 RC | 6382 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1xu0
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 130
_NOE_completeness_stats.Total_atom_count 1653
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 577
_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 55.5
_NOE_completeness_stats.Constraint_unexpanded_count 1724
_NOE_completeness_stats.Constraint_count 1724
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1416
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 3
_NOE_completeness_stats.Constraint_intraresidue_count 622
_NOE_completeness_stats.Constraint_surplus_count 38
_NOE_completeness_stats.Constraint_observed_count 1061
_NOE_completeness_stats.Constraint_expected_count 1381
_NOE_completeness_stats.Constraint_matched_count 767
_NOE_completeness_stats.Constraint_unmatched_count 294
_NOE_completeness_stats.Constraint_exp_nonobs_count 614
_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 444 471 344 73.0 1.0 .
medium-range 366 459 231 50.3 -0.3 .
long-range 251 451 192 42.6 -0.7 .
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 5 4 0 1 1 2 0 0 0 0 . 0 80.0 80.0
shell 2.00 2.50 111 97 0 14 29 35 14 4 0 1 . 0 87.4 87.1
shell 2.50 3.00 281 204 0 6 38 99 41 16 4 0 . 0 72.6 76.8
shell 3.00 3.50 394 206 0 0 19 69 80 30 6 2 . 0 52.3 64.6
shell 3.50 4.00 590 256 0 0 2 58 116 67 8 5 . 0 43.4 55.5
shell 4.00 4.50 858 174 0 0 0 2 61 78 23 10 . 0 20.3 42.0
shell 4.50 5.00 1297 84 0 0 0 0 6 45 29 4 . 0 6.5 29.0
shell 5.00 5.50 1551 31 0 0 0 0 0 4 18 9 . 0 2.0 20.8
shell 5.50 6.00 1861 5 0 0 0 0 0 0 1 4 . 0 0.3 15.3
shell 6.00 6.50 1992 0 0 0 0 0 0 0 0 0 . 0 0.0 11.9
shell 6.50 7.00 2107 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6
shell 7.00 7.50 2227 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 7.50 8.00 2532 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 8.00 8.50 2722 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.50 9.00 2807 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 21335 1061 0 21 89 265 318 244 89 35 . 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 29 ILE 6 25 34 18 52.9 -0.4 .
1 30 GLY 3 10 19 8 42.1 -1.1 >sigma
1 31 GLY 3 9 10 5 50.0 -0.6 .
1 32 TYR 6 21 22 14 63.6 0.4 .
1 33 MET 6 12 12 8 66.7 0.6 .
1 34 LEU 7 25 39 19 48.7 -0.6 .
1 35 GLY 3 10 16 6 37.5 -1.4 >sigma
1 36 ASN 6 8 9 5 55.6 -0.2 .
1 37 ALA 3 22 23 17 73.9 1.1 >sigma
1 38 VAL 5 20 37 18 48.6 -0.6 .
1 39 GLY 3 12 10 9 90.0 2.2 >sigma
1 40 ARG 7 19 15 11 73.3 1.1 >sigma
1 41 MET 6 31 44 23 52.3 -0.4 .
1 42 SER 4 10 11 7 63.6 0.4 .
1 43 TYR 6 18 27 14 51.9 -0.4 .
1 44 GLN 7 6 10 4 40.0 -1.2 >sigma
1 45 PHE 7 22 40 18 45.0 -0.9 .
1 46 ASN 6 11 18 9 50.0 -0.6 .
1 47 ASN 6 20 22 13 59.1 0.1 .
1 48 PRO 5 12 11 8 72.7 1.0 >sigma
1 49 MET 6 25 25 16 64.0 0.4 .
1 50 GLU 5 31 41 23 56.1 -0.1 .
1 51 SER 4 26 25 17 68.0 0.7 .
1 52 ARG 7 22 24 15 62.5 0.3 .
1 53 TYR 6 38 53 30 56.6 -0.1 .
1 54 TYR 6 34 53 24 45.3 -0.9 .
1 55 ASN 6 20 22 15 68.2 0.7 .
1 56 ASP 4 16 19 14 73.7 1.1 >sigma
1 57 TYR 6 30 34 19 55.9 -0.1 .
1 58 TYR 6 26 28 20 71.4 0.9 .
1 59 ASN 6 15 15 11 73.3 1.1 >sigma
1 60 GLN 7 18 20 11 55.0 -0.2 .
1 61 MET 6 21 41 13 31.7 -1.8 >sigma
1 62 PRO 5 15 29 9 31.0 -1.9 >sigma
1 63 ASN 6 11 13 8 61.5 0.2 .
1 64 ARG 7 32 45 27 60.0 0.1 .
1 65 VAL 5 25 35 17 48.6 -0.7 .
1 66 TYR 6 22 34 16 47.1 -0.8 .
1 67 ARG 7 3 23 3 13.0 -3.1 >sigma
1 68 PRO 5 12 38 11 28.9 -2.0 >sigma
1 69 MET 6 17 19 10 52.6 -0.4 .
1 70 TYR 6 30 42 23 54.8 -0.2 .
1 71 ARG 7 18 18 11 61.1 0.2 .
1 72 GLY 3 11 9 6 66.7 0.6 .
1 73 GLU 5 9 20 6 30.0 -1.9 >sigma
1 74 GLU 5 9 7 5 71.4 0.9 .
1 75 TYR 6 10 7 6 85.7 1.9 >sigma
1 76 VAL 5 23 32 16 50.0 -0.6 .
1 77 SER 4 14 17 10 58.8 0.1 .
1 78 GLU 5 14 20 11 55.0 -0.2 .
1 79 ASP 4 13 14 12 85.7 1.9 >sigma
1 80 ARG 7 23 34 18 52.9 -0.4 .
1 81 PHE 7 31 59 24 40.7 -1.2 >sigma
1 82 VAL 5 38 46 29 63.0 0.3 .
1 83 ARG 7 28 24 18 75.0 1.2 >sigma
1 84 ASP 4 22 19 15 78.9 1.4 >sigma
1 85 CYS 4 18 21 15 71.4 0.9 .
1 86 TYR 6 31 43 28 65.1 0.5 .
1 87 ASN 6 24 24 18 75.0 1.2 >sigma
1 88 MET 6 24 29 18 62.1 0.3 .
1 89 SER 4 25 27 15 55.6 -0.2 .
1 90 VAL 5 34 38 25 65.8 0.5 .
1 91 THR 4 30 33 25 75.8 1.2 >sigma
1 92 GLU 5 24 37 19 51.4 -0.5 .
1 93 TYR 6 22 44 16 36.4 -1.5 >sigma
1 94 ILE 6 32 40 22 55.0 -0.2 .
1 95 ILE 6 24 32 19 59.4 0.1 .
1 96 LYS 7 19 33 16 48.5 -0.7 .
1 97 PRO 5 12 26 9 34.6 -1.6 >sigma
1 98 ALA 3 13 19 9 47.4 -0.7 .
1 99 GLU 5 14 12 10 83.3 1.7 >sigma
1 100 GLY 3 12 9 8 88.9 2.1 >sigma
1 101 LYS 7 10 15 6 40.0 -1.2 >sigma
1 102 ASN 6 5 4 3 75.0 1.2 >sigma
1 103 ASN 6 13 22 7 31.8 -1.8 >sigma
1 104 SER 4 9 6 4 66.7 0.6 .
1 105 GLU 5 14 17 9 52.9 -0.4 .
1 106 LEU 7 23 20 12 60.0 0.1 .
1 107 ASN 6 22 29 14 48.3 -0.7 .
1 108 GLN 7 23 23 15 65.2 0.5 .
1 109 LEU 7 46 40 28 70.0 0.8 .
1 110 ASP 4 22 21 15 71.4 0.9 .
1 111 THR 4 23 22 18 81.8 1.6 >sigma
1 112 THR 4 26 23 19 82.6 1.7 >sigma
1 113 VAL 5 45 59 36 61.0 0.2 .
1 114 LYS 7 20 55 17 30.9 -1.9 >sigma
1 115 SER 4 19 20 14 70.0 0.8 .
1 116 GLN 7 17 22 11 50.0 -0.6 .
1 117 ILE 6 35 61 30 49.2 -0.6 .
1 118 ILE 6 42 61 34 55.7 -0.2 .
1 119 ARG 7 29 36 22 61.1 0.2 .
1 120 GLU 5 25 31 19 61.3 0.2 .
1 121 MET 6 38 56 32 57.1 -0.1 .
1 122 CYS 4 23 30 14 46.7 -0.8 .
1 123 ILE 6 33 39 23 59.0 0.1 .
1 124 THR 4 26 31 21 67.7 0.7 .
1 125 GLU 5 24 30 17 56.7 -0.1 .
1 126 TYR 6 24 28 12 42.9 -1.0 >sigma
1 127 ARG 7 20 23 15 65.2 0.5 .
1 128 ARG 7 19 20 12 60.0 0.1 .
1 129 GLY 3 9 11 6 54.5 -0.2 .
1 130 SER 4 5 7 4 57.1 -0.1 .
stop_
save_