Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
402631 | 1wfm RC | 10074 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1wfm
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 138
_NOE_completeness_stats.Total_atom_count 2033
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 719
_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 56.2
_NOE_completeness_stats.Constraint_unexpanded_count 2144
_NOE_completeness_stats.Constraint_count 2144
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1975
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 28
_NOE_completeness_stats.Constraint_intraresidue_count 415
_NOE_completeness_stats.Constraint_surplus_count 95
_NOE_completeness_stats.Constraint_observed_count 1606
_NOE_completeness_stats.Constraint_expected_count 1885
_NOE_completeness_stats.Constraint_matched_count 1060
_NOE_completeness_stats.Constraint_unmatched_count 546
_NOE_completeness_stats.Constraint_exp_nonobs_count 825
_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 544 514 313 60.9 0.9 .
medium-range 186 227 131 57.7 0.1 .
long-range 876 1144 616 53.8 -0.9 .
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 30 27 0 5 13 3 5 1 0 0 . 0 90.0 90.0
shell 2.00 2.50 237 203 1 26 90 45 25 16 0 0 . 0 85.7 86.1
shell 2.50 3.00 339 219 0 10 52 70 61 23 3 0 . 0 64.6 74.1
shell 3.00 3.50 522 303 0 2 29 91 89 81 11 0 . 0 58.0 66.7
shell 3.50 4.00 757 308 0 0 1 55 130 111 11 0 . 0 40.7 56.2
shell 4.00 4.50 1268 353 0 0 2 11 120 205 14 1 . 0 27.8 44.8
shell 4.50 5.00 1676 170 0 0 0 4 16 126 19 5 . 0 10.1 32.8
shell 5.00 5.50 1889 17 0 0 0 0 4 9 4 0 . 0 0.9 23.8
shell 5.50 6.00 2224 6 0 0 0 0 0 5 0 1 . 0 0.3 18.0
shell 6.00 6.50 2600 0 0 0 0 0 0 0 0 0 . 0 0.0 13.9
shell 6.50 7.00 2814 0 0 0 0 0 0 0 0 0 . 0 0.0 11.2
shell 7.00 7.50 3130 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 7.50 8.00 3416 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 8.00 8.50 3644 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.50 9.00 3899 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 28445 1606 1 43 187 279 450 577 62 7 . 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 -2.0 >sigma
1 2 SER 4 0 5 0 0.0 -2.0 >sigma
1 3 SER 4 0 7 0 0.0 -2.0 >sigma
1 4 GLY 3 0 6 0 0.0 -2.0 >sigma
1 5 SER 4 0 5 0 0.0 -2.0 >sigma
1 6 SER 4 0 6 0 0.0 -2.0 >sigma
1 7 GLY 3 0 5 0 0.0 -2.0 >sigma
1 8 SER 4 0 6 0 0.0 -2.0 >sigma
1 9 TRP 10 0 8 0 0.0 -2.0 >sigma
1 10 ASN 6 0 9 0 0.0 -2.0 >sigma
1 11 GLN 7 4 9 2 22.2 -1.1 >sigma
1 12 ALA 3 13 10 8 80.0 1.2 >sigma
1 13 PRO 5 27 35 25 71.4 0.8 .
1 14 LYS 7 43 48 32 66.7 0.6 .
1 15 LEU 7 52 68 35 51.5 0.0 .
1 16 HIS 6 22 39 15 38.5 -0.5 .
1 17 TYR 6 52 60 37 61.7 0.4 .
1 18 CYS 4 30 25 19 76.0 1.0 >sigma
1 19 LEU 7 50 55 26 47.3 -0.1 .
1 20 ASP 4 29 20 14 70.0 0.8 .
1 21 TYR 6 68 57 47 82.5 1.3 >sigma
1 22 ASP 4 25 25 19 76.0 1.0 >sigma
1 23 CYS 4 20 19 14 73.7 0.9 .
1 24 GLN 7 20 17 11 64.7 0.6 .
1 25 LYS 7 35 35 25 71.4 0.8 .
1 26 ALA 3 25 20 15 75.0 1.0 .
1 27 GLU 5 32 30 21 70.0 0.8 .
1 28 LEU 7 48 63 29 46.0 -0.2 .
1 29 PHE 7 50 53 32 60.4 0.4 .
1 30 VAL 5 47 60 31 51.7 0.0 .
1 31 THR 4 26 27 18 66.7 0.6 .
1 32 ARG 7 18 25 13 52.0 0.1 .
1 33 LEU 7 35 63 28 44.4 -0.2 .
1 34 GLU 5 28 36 20 55.6 0.2 .
1 35 ALA 3 36 30 24 80.0 1.2 >sigma
1 36 VAL 5 41 44 30 68.2 0.7 .
1 37 THR 4 13 23 12 52.2 0.1 .
1 38 SER 4 3 12 3 25.0 -1.0 >sigma
1 39 ASN 6 0 7 0 0.0 -2.0 >sigma
1 40 HIS 6 0 7 0 0.0 -2.0 >sigma
1 41 ASP 4 0 8 0 0.0 -2.0 >sigma
1 42 GLY 3 0 7 0 0.0 -2.0 >sigma
1 43 GLY 3 0 6 0 0.0 -2.0 >sigma
1 44 CYS 4 5 10 3 30.0 -0.8 .
1 45 ASP 4 17 26 13 50.0 -0.0 .
1 46 CYS 4 19 18 13 72.2 0.9 .
1 47 TYR 6 46 54 31 57.4 0.3 .
1 48 VAL 5 34 55 29 52.7 0.1 .
1 49 GLN 7 37 41 24 58.5 0.3 .
1 50 GLY 3 26 31 18 58.1 0.3 .
1 51 SER 4 37 24 17 70.8 0.8 .
1 52 VAL 5 53 70 36 51.4 0.0 .
1 53 ALA 3 24 19 14 73.7 0.9 .
1 54 ASN 6 34 39 23 59.0 0.3 .
1 55 ARG 7 12 17 8 47.1 -0.1 .
1 56 THR 4 13 15 9 60.0 0.4 .
1 57 GLY 3 10 7 5 71.4 0.8 .
1 58 SER 4 20 18 13 72.2 0.9 .
1 59 VAL 5 51 47 34 72.3 0.9 .
1 60 GLU 5 33 26 21 80.8 1.2 >sigma
1 61 ALA 3 30 26 19 73.1 0.9 .
1 62 GLN 7 29 29 21 72.4 0.9 .
1 63 THR 4 44 38 32 84.2 1.3 >sigma
1 64 ALA 3 16 11 9 81.8 1.2 >sigma
1 65 LEU 7 26 35 16 45.7 -0.2 .
1 66 LYS 7 31 34 23 67.6 0.7 .
1 67 LYS 7 17 14 10 71.4 0.8 .
1 68 ARG 7 12 10 8 80.0 1.2 >sigma
1 69 GLN 7 14 15 7 46.7 -0.2 .
1 70 LEU 7 3 13 3 23.1 -1.1 >sigma
1 71 HIS 6 18 22 10 45.5 -0.2 .
1 72 THR 4 34 27 24 88.9 1.5 >sigma
1 73 THR 4 21 20 17 85.0 1.4 >sigma
1 74 TRP 10 67 70 48 68.6 0.7 .
1 75 GLU 5 2 11 1 9.1 -1.7 >sigma
1 76 GLU 5 11 17 8 47.1 -0.1 .
1 77 GLY 3 16 21 12 57.1 0.3 .
1 78 LEU 7 47 70 37 52.9 0.1 .
1 79 VAL 5 29 27 16 59.3 0.3 .
1 80 LEU 7 56 68 36 52.9 0.1 .
1 81 PRO 5 22 20 16 80.0 1.2 >sigma
1 82 LEU 7 51 67 31 46.3 -0.2 .
1 83 ALA 3 27 21 16 76.2 1.0 >sigma
1 84 GLU 5 35 27 22 81.5 1.2 >sigma
1 85 GLU 5 21 18 13 72.2 0.9 .
1 86 GLU 5 41 43 25 58.1 0.3 .
1 87 LEU 7 65 61 43 70.5 0.8 .
1 88 PRO 5 26 24 17 70.8 0.8 .
1 89 THR 4 17 17 9 52.9 0.1 .
1 90 ALA 3 26 28 16 57.1 0.3 .
1 91 THR 4 18 26 12 46.2 -0.2 .
1 92 LEU 7 48 71 29 40.8 -0.4 .
1 93 THR 4 27 21 13 61.9 0.4 .
1 94 LEU 7 34 68 22 32.4 -0.7 .
1 95 THR 4 35 32 23 71.9 0.8 .
1 96 LEU 7 35 48 22 45.8 -0.2 .
1 97 ARG 7 30 35 21 60.0 0.4 .
1 98 THR 4 21 24 16 66.7 0.6 .
1 99 CYS 4 18 25 12 48.0 -0.1 .
1 100 ASP 4 7 5 3 60.0 0.4 .
1 101 ARG 7 10 13 8 61.5 0.4 .
1 102 PHE 7 14 21 10 47.6 -0.1 .
1 103 SER 4 4 7 2 28.6 -0.9 .
1 104 ARG 7 6 14 4 28.6 -0.9 .
1 105 HIS 6 3 8 3 37.5 -0.5 .
1 106 SER 4 7 6 5 83.3 1.3 >sigma
1 107 VAL 5 29 34 19 55.9 0.2 .
1 108 ALA 3 19 24 13 54.2 0.1 .
1 109 GLY 3 33 28 20 71.4 0.8 .
1 110 GLU 5 30 27 19 70.4 0.8 .
1 111 LEU 7 43 69 28 40.6 -0.4 .
1 112 ARG 7 20 22 10 45.5 -0.2 .
1 113 LEU 7 42 67 28 41.8 -0.4 .
1 114 GLY 3 18 22 13 59.1 0.3 .
1 115 LEU 7 34 59 22 37.3 -0.5 .
1 116 ASP 4 15 18 9 50.0 -0.0 .
1 117 GLY 3 9 11 4 36.4 -0.6 .
1 118 THR 4 9 9 6 66.7 0.6 .
1 119 SER 4 14 19 9 47.4 -0.1 .
1 120 VAL 5 30 40 20 50.0 -0.0 .
1 121 PRO 5 17 19 11 57.9 0.3 .
1 122 LEU 7 58 37 30 81.1 1.2 >sigma
1 123 GLY 3 16 11 6 54.5 0.2 .
1 124 ALA 3 20 16 13 81.3 1.2 >sigma
1 125 ALA 3 21 18 15 83.3 1.3 >sigma
1 126 GLN 7 25 23 15 65.2 0.6 .
1 127 TRP 10 37 48 27 56.3 0.2 .
1 128 GLY 3 15 16 10 62.5 0.5 .
1 129 GLU 5 22 22 12 54.5 0.2 .
1 130 LEU 7 67 79 49 62.0 0.5 .
1 131 LYS 7 13 21 7 33.3 -0.7 .
1 132 THR 4 15 26 14 53.8 0.1 .
1 133 SER 4 1 7 1 14.3 -1.5 >sigma
1 134 GLY 3 3 5 2 40.0 -0.4 .
1 135 PRO 5 3 7 2 28.6 -0.9 .
1 136 SER 4 0 9 0 0.0 -2.0 >sigma
1 137 SER 4 0 7 0 0.0 -2.0 >sigma
1 138 GLY 3 0 3 0 0.0 -2.0 >sigma
stop_
save_