Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
526067 | 2lea RC | 17705 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lea
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 135
_NOE_completeness_stats.Total_atom_count 1604
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 558
_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 57.8
_NOE_completeness_stats.Constraint_unexpanded_count 2276
_NOE_completeness_stats.Constraint_count 2276
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1608
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 54
_NOE_completeness_stats.Constraint_intraresidue_count 261
_NOE_completeness_stats.Constraint_surplus_count 74
_NOE_completeness_stats.Constraint_observed_count 1887
_NOE_completeness_stats.Constraint_expected_count 1548
_NOE_completeness_stats.Constraint_matched_count 894
_NOE_completeness_stats.Constraint_unmatched_count 993
_NOE_completeness_stats.Constraint_exp_nonobs_count 654
_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 650 472 289 61.2 0.5 .
medium-range 412 308 189 61.4 0.5 .
long-range 825 768 416 54.2 -1.0 >sigma
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 41 35 0 0 0 4 9 10 7 3 . 2 85.4 85.4
shell 2.00 2.50 206 153 0 1 5 25 37 34 21 23 . 7 74.3 76.1
shell 2.50 3.00 270 184 0 0 2 20 40 45 33 23 . 21 68.1 72.0
shell 3.00 3.50 422 229 0 0 0 8 30 59 60 41 . 31 54.3 64.0
shell 3.50 4.00 609 293 0 0 0 0 11 64 78 64 . 76 48.1 57.8
shell 4.00 4.50 956 348 0 0 0 0 1 32 107 89 . 119 36.4 49.6
shell 4.50 5.00 1241 323 0 0 0 0 0 0 59 91 . 173 26.0 41.8
shell 5.00 5.50 1543 219 0 0 0 0 0 0 2 42 . 175 14.2 33.7
shell 5.50 6.00 1691 93 0 0 0 0 0 0 0 3 . 90 5.5 26.9
shell 6.00 6.50 1840 9 0 0 0 0 0 0 0 0 . 9 0.5 21.4
shell 6.50 7.00 2071 1 0 0 0 0 0 0 0 0 . 1 0.0 17.3
shell 7.00 7.50 2313 0 0 0 0 0 0 0 0 0 . 0 0.0 14.3
shell 7.50 8.00 2486 0 0 0 0 0 0 0 0 0 . 0 0.0 12.0
shell 8.00 8.50 2639 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3
shell 8.50 9.00 2808 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
sums . . 21136 1887 0 1 7 57 128 244 367 379 . 704 . .
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 35 MET 6 0 4 0 0.0 -3.0 >sigma
1 36 SER 4 7 8 3 37.5 -0.9 .
1 37 TYR 6 14 9 5 55.6 0.1 .
1 38 GLY 3 10 8 4 50.0 -0.2 .
1 39 ARG 7 7 8 4 50.0 -0.2 .
1 40 PRO 5 4 10 2 20.0 -1.9 >sigma
1 41 PRO 5 0 10 0 0.0 -3.0 >sigma
1 42 PRO 5 13 17 8 47.1 -0.4 .
1 43 ASP 4 17 17 11 64.7 0.6 .
1 44 VAL 5 35 43 22 51.2 -0.1 .
1 45 GLU 5 19 15 10 66.7 0.7 .
1 46 GLY 3 6 11 4 36.4 -1.0 .
1 47 MET 6 19 37 14 37.8 -0.9 .
1 48 THR 4 28 32 18 56.3 0.1 .
1 49 SER 4 33 23 12 52.2 -0.1 .
1 50 LEU 7 66 73 37 50.7 -0.2 .
1 51 LYS 7 67 67 37 55.2 0.1 .
1 52 VAL 5 56 62 27 43.5 -0.6 .
1 53 ASP 4 54 33 20 60.6 0.4 .
1 54 ASN 6 65 36 25 69.4 0.9 .
1 55 LEU 7 60 61 33 54.1 0.0 .
1 56 THR 4 33 31 18 58.1 0.2 .
1 57 TYR 6 30 25 9 36.0 -1.0 .
1 58 ARG 7 28 17 9 52.9 -0.0 .
1 59 THR 4 46 35 21 60.0 0.4 .
1 60 SER 4 32 20 14 70.0 0.9 .
1 61 PRO 5 38 35 20 57.1 0.2 .
1 62 ASP 4 29 17 10 58.8 0.3 .
1 63 THR 4 42 28 21 75.0 1.2 >sigma
1 64 LEU 7 76 61 35 57.4 0.2 .
1 65 ARG 7 54 62 28 45.2 -0.5 .
1 66 ARG 7 44 27 17 63.0 0.5 .
1 67 VAL 5 65 47 31 66.0 0.7 .
1 68 PHE 7 123 86 63 73.3 1.1 >sigma
1 69 GLU 5 69 48 31 64.6 0.6 .
1 70 LYS 7 61 34 25 73.5 1.1 >sigma
1 71 TYR 6 85 42 35 83.3 1.7 >sigma
1 72 GLY 3 29 11 8 72.7 1.1 >sigma
1 73 ARG 7 37 26 13 50.0 -0.2 .
1 74 VAL 5 72 68 44 64.7 0.6 .
1 75 GLY 3 23 15 7 46.7 -0.4 .
1 76 ASP 4 33 20 15 75.0 1.2 >sigma
1 77 VAL 5 63 53 29 54.7 0.1 .
1 78 TYR 6 51 32 23 71.9 1.0 >sigma
1 79 ILE 6 73 62 38 61.3 0.4 .
1 80 PRO 5 42 36 26 72.2 1.0 >sigma
1 81 ARG 7 27 29 15 51.7 -0.1 .
1 82 ASP 4 30 23 14 60.9 0.4 .
1 83 ARG 7 15 12 6 50.0 -0.2 .
1 84 TYR 6 26 16 10 62.5 0.5 .
1 85 THR 4 28 20 12 60.0 0.4 .
1 86 LYS 7 8 9 3 33.3 -1.1 >sigma
1 87 GLU 5 17 18 8 44.4 -0.5 .
1 88 SER 4 28 27 13 48.1 -0.3 .
1 89 ARG 7 33 27 18 66.7 0.7 .
1 90 GLY 3 9 13 4 30.8 -1.3 >sigma
1 91 PHE 7 77 54 39 72.2 1.0 >sigma
1 92 ALA 3 50 40 28 70.0 0.9 .
1 93 PHE 7 80 55 37 67.3 0.8 .
1 94 VAL 5 91 64 39 60.9 0.4 .
1 95 ARG 7 35 42 23 54.8 0.1 .
1 96 PHE 7 95 71 49 69.0 0.9 .
1 97 HIS 6 29 17 8 47.1 -0.4 .
1 98 ASP 4 37 17 14 82.4 1.6 >sigma
1 99 LYS 7 47 46 20 43.5 -0.6 .
1 100 ARG 7 37 23 13 56.5 0.2 .
1 101 ASP 4 39 24 14 58.3 0.3 .
1 102 ALA 3 52 39 22 56.4 0.2 .
1 103 GLU 5 39 28 15 53.6 -0.0 .
1 104 ASP 4 26 19 9 47.4 -0.4 .
1 105 ALA 3 49 38 27 71.1 1.0 .
1 106 MET 6 63 53 38 71.7 1.0 >sigma
1 107 ASP 4 24 13 10 76.9 1.3 >sigma
1 108 ALA 3 32 17 13 76.5 1.3 >sigma
1 109 MET 6 54 57 25 43.9 -0.5 .
1 110 ASP 4 32 23 18 78.3 1.4 >sigma
1 111 GLY 3 34 18 10 55.6 0.1 .
1 112 ALA 3 32 20 15 75.0 1.2 >sigma
1 113 VAL 5 43 40 29 72.5 1.1 >sigma
1 114 LEU 7 41 45 18 40.0 -0.8 .
1 115 ASP 4 31 21 12 57.1 0.2 .
1 116 GLY 3 24 13 8 61.5 0.4 .
1 117 ARG 7 36 38 23 60.5 0.4 .
1 118 GLU 5 43 38 22 57.9 0.2 .
1 119 LEU 7 75 72 31 43.1 -0.6 .
1 120 ARG 7 61 40 25 62.5 0.5 .
1 121 VAL 5 74 65 40 61.5 0.4 .
1 122 GLN 7 36 27 17 63.0 0.5 .
1 123 MET 6 49 46 24 52.2 -0.1 .
1 124 ALA 3 39 34 21 61.8 0.5 .
1 125 ARG 7 21 19 9 47.4 -0.4 .
1 126 TYR 6 36 22 15 68.2 0.8 .
1 127 GLY 3 11 12 4 33.3 -1.1 >sigma
1 128 ARG 7 8 13 5 38.5 -0.8 .
1 129 PRO 5 5 13 4 30.8 -1.3 >sigma
1 130 PRO 5 0 8 0 0.0 -3.0 >sigma
1 131 ASP 4 2 8 1 12.5 -2.3 >sigma
1 132 SER 4 3 8 2 25.0 -1.6 >sigma
1 133 HIS 6 1 8 1 12.5 -2.3 >sigma
1 134 HIS 6 1 8 1 12.5 -2.3 >sigma
1 135 SER 4 1 4 1 25.0 -1.6 >sigma
stop_
save_