Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
591072 | 2mxa RC | 19971 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mxa
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 159
_NOE_completeness_stats.Total_atom_count 1932
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 658
_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 39.9
_NOE_completeness_stats.Constraint_unexpanded_count 1952
_NOE_completeness_stats.Constraint_count 2014
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2236
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 3
_NOE_completeness_stats.Constraint_intraresidue_count 809
_NOE_completeness_stats.Constraint_surplus_count 62
_NOE_completeness_stats.Constraint_observed_count 1140
_NOE_completeness_stats.Constraint_expected_count 2181
_NOE_completeness_stats.Constraint_matched_count 871
_NOE_completeness_stats.Constraint_unmatched_count 269
_NOE_completeness_stats.Constraint_exp_nonobs_count 1310
_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 436 620 358 57.7 1.0 >sigma
medium-range 280 507 183 36.1 -0.4 .
long-range 424 1054 330 31.3 -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 81 46 8 13 17 7 0 0 0 0 . 0 56.8 56.8
shell 2.00 2.50 305 203 26 76 73 22 4 0 2 0 . 0 66.6 64.5
shell 2.50 3.00 378 205 3 61 73 40 24 4 0 0 . 0 54.2 59.4
shell 3.00 3.50 561 229 0 5 113 76 21 12 2 0 . 0 40.8 51.5
shell 3.50 4.00 856 188 0 0 11 98 56 19 3 0 . 1 22.0 39.9
shell 4.00 4.50 1386 142 0 0 2 8 82 38 10 1 . 1 10.2 28.4
shell 4.50 5.00 1802 81 0 0 0 3 12 51 14 1 . 0 4.5 20.4
shell 5.00 5.50 1910 29 0 0 0 3 2 11 13 0 . 0 1.5 15.4
shell 5.50 6.00 2281 12 0 0 0 1 5 2 1 3 . 0 0.5 11.9
shell 6.00 6.50 2612 2 0 0 0 0 0 1 0 0 . 1 0.1 9.3
shell 6.50 7.00 2838 2 0 0 0 0 1 0 0 1 . 0 0.1 7.6
shell 7.00 7.50 2969 1 0 0 0 0 0 0 0 0 . 1 0.0 6.3
shell 7.50 8.00 3295 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.00 8.50 3584 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 8.50 9.00 3746 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 28604 1140 37 155 289 258 207 138 45 6 . 4 . .
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 -2.8 >sigma
1 2 ALA 3 8 15 7 46.7 0.4 .
1 3 THR 4 12 24 8 33.3 -0.5 .
1 4 ILE 6 5 23 4 17.4 -1.6 >sigma
1 5 VAL 5 25 55 23 41.8 0.1 .
1 6 ASP 4 22 34 16 47.1 0.4 .
1 7 ILE 6 26 38 21 55.3 1.0 >sigma
1 8 ALA 3 15 33 14 42.4 0.1 .
1 9 VAL 5 11 29 5 17.2 -1.6 >sigma
1 10 ASN 6 12 26 10 38.5 -0.2 .
1 11 THR 4 19 34 16 47.1 0.4 .
1 12 PRO 5 4 7 3 42.9 0.2 .
1 13 GLY 3 3 5 3 60.0 1.3 >sigma
1 14 PHE 7 13 30 11 36.7 -0.3 .
1 15 SER 4 9 18 9 50.0 0.7 .
1 16 THR 4 6 16 6 37.5 -0.2 .
1 17 LEU 7 0 20 0 0.0 -2.8 >sigma
1 18 VAL 5 22 46 19 41.3 0.0 .
1 19 THR 4 17 31 13 41.9 0.1 .
1 20 ALA 3 17 30 14 46.7 0.4 .
1 21 VAL 5 28 62 20 32.3 -0.6 .
1 22 LYS 7 26 61 21 34.4 -0.4 .
1 23 VAL 5 18 26 12 46.2 0.4 .
1 24 ALA 3 28 38 24 63.2 1.6 >sigma
1 25 ASN 6 18 18 11 61.1 1.4 >sigma
1 26 LEU 7 30 85 23 27.1 -0.9 .
1 27 VAL 5 27 54 23 42.6 0.1 .
1 28 GLU 5 18 23 15 65.2 1.7 >sigma
1 29 ALA 3 14 35 14 40.0 -0.0 .
1 30 LEU 7 30 66 21 31.8 -0.6 .
1 31 GLN 7 34 44 21 47.7 0.5 .
1 32 SER 4 6 19 4 21.1 -1.4 >sigma
1 33 PRO 5 3 8 3 37.5 -0.2 .
1 34 GLY 3 3 11 3 27.3 -0.9 .
1 35 PRO 5 14 33 13 39.4 -0.1 .
1 36 PHE 7 24 36 16 44.4 0.3 .
1 37 THR 4 25 37 20 54.1 0.9 .
1 38 VAL 5 7 37 5 13.5 -1.9 >sigma
1 39 PHE 7 12 46 8 17.4 -1.6 >sigma
1 40 ALA 3 13 26 10 38.5 -0.2 .
1 41 PRO 5 9 27 9 33.3 -0.5 .
1 42 ASN 6 24 42 17 40.5 -0.0 .
1 43 ASP 4 12 10 7 70.0 2.0 >sigma
1 44 ASP 4 17 19 11 57.9 1.2 >sigma
1 45 ALA 3 31 40 22 55.0 1.0 >sigma
1 46 PHE 7 20 31 14 45.2 0.3 .
1 47 ALA 3 12 18 8 44.4 0.3 .
1 48 LYS 7 18 45 14 31.1 -0.7 .
1 49 LEU 7 17 42 13 31.0 -0.7 .
1 50 PRO 5 2 12 1 8.3 -2.2 >sigma
1 51 ASP 4 0 8 0 0.0 -2.8 >sigma
1 52 GLY 3 4 11 3 27.3 -0.9 .
1 53 THR 4 12 28 9 32.1 -0.6 .
1 54 ILE 6 22 56 17 30.4 -0.7 .
1 55 THR 4 21 23 16 69.6 2.0 >sigma
1 56 SER 4 15 21 10 47.6 0.5 .
1 57 LEU 7 24 54 19 35.2 -0.4 .
1 58 VAL 5 25 44 19 43.2 0.2 .
1 59 GLN 7 24 25 18 72.0 2.2 >sigma
1 60 ASN 6 7 14 6 42.9 0.2 .
1 61 PRO 5 1 11 1 9.1 -2.2 >sigma
1 62 PRO 5 10 26 8 30.8 -0.7 .
1 63 GLN 7 24 51 18 35.3 -0.4 .
1 64 LEU 7 29 63 27 42.9 0.2 .
1 65 GLY 3 21 37 18 48.6 0.6 .
1 66 ARG 7 16 57 12 21.1 -1.4 >sigma
1 67 ILE 6 30 65 28 43.1 0.2 .
1 68 LEU 7 24 50 23 46.0 0.4 .
1 69 LYS 7 5 21 5 23.8 -1.2 >sigma
1 70 TYR 6 8 25 6 24.0 -1.2 >sigma
1 71 HIS 6 9 15 7 46.7 0.4 .
1 72 VAL 5 15 56 14 25.0 -1.1 >sigma
1 73 VAL 5 23 47 17 36.2 -0.3 .
1 74 ALA 3 19 26 12 46.2 0.4 .
1 75 GLY 3 15 18 10 55.6 1.0 >sigma
1 76 ALA 3 17 29 15 51.7 0.8 .
1 77 TYR 6 21 39 16 41.0 0.0 .
1 78 LYS 7 24 48 20 41.7 0.1 .
1 79 ALA 3 17 34 13 38.2 -0.2 .
1 80 THR 4 15 24 10 41.7 0.1 .
1 81 ASP 4 18 28 13 46.4 0.4 .
1 82 LEU 7 26 65 20 30.8 -0.7 .
1 83 LYS 7 18 38 13 34.2 -0.4 .
1 84 ARG 7 7 19 6 31.6 -0.6 .
1 85 MET 6 11 18 9 50.0 0.7 .
1 86 GLY 3 19 18 13 72.2 2.2 >sigma
1 87 ILE 6 30 47 24 51.1 0.7 .
1 88 VAL 5 28 52 20 38.5 -0.2 .
1 89 THR 4 18 20 12 60.0 1.3 >sigma
1 90 SER 4 13 27 8 29.6 -0.8 .
1 91 LEU 7 28 65 20 30.8 -0.7 .
1 92 GLU 5 20 44 16 36.4 -0.3 .
1 93 GLY 3 19 15 12 80.0 2.7 >sigma
1 94 SER 4 12 23 10 43.5 0.2 .
1 95 THR 4 17 25 14 56.0 1.1 >sigma
1 96 ILE 6 27 49 23 46.9 0.4 .
1 97 PRO 5 12 26 8 30.8 -0.7 .
1 98 ILE 6 35 74 28 37.8 -0.2 .
1 99 HIS 6 8 17 6 35.3 -0.4 .
1 100 GLY 3 10 21 9 42.9 0.2 .
1 101 ASP 4 6 10 4 40.0 -0.0 .
1 102 ASN 6 3 10 2 20.0 -1.4 >sigma
1 103 PRO 5 11 22 9 40.9 0.0 .
1 104 LEU 7 29 72 25 34.7 -0.4 .
1 105 GLU 5 20 40 15 37.5 -0.2 .
1 106 VAL 5 29 54 22 40.7 0.0 .
1 107 LYS 7 17 47 15 31.9 -0.6 .
1 108 ASN 6 11 16 10 62.5 1.5 >sigma
1 109 ALA 3 22 27 19 70.4 2.1 >sigma
1 110 THR 4 23 29 17 58.6 1.3 >sigma
1 111 VAL 5 29 63 20 31.7 -0.6 .
1 112 LEU 7 23 43 17 39.5 -0.1 .
1 113 ALA 3 17 24 12 50.0 0.7 .
1 114 ALA 3 16 33 12 36.4 -0.3 .
1 115 ASP 4 15 24 10 41.7 0.1 .
1 116 ILE 6 26 43 17 39.5 -0.1 .
1 117 GLU 5 13 18 9 50.0 0.7 .
1 118 ALA 3 24 29 14 48.3 0.5 .
1 119 GLU 5 11 17 10 58.8 1.3 >sigma
1 120 ASN 6 13 26 9 34.6 -0.4 .
1 121 GLY 3 24 28 15 53.6 0.9 .
1 122 ILE 6 44 70 35 50.0 0.7 .
1 123 ILE 6 29 57 24 42.1 0.1 .
1 124 HIS 6 21 38 14 36.8 -0.3 .
1 125 VAL 5 31 48 21 43.8 0.2 .
1 126 ILE 6 43 65 31 47.7 0.5 .
1 127 ASP 4 20 31 12 38.7 -0.1 .
1 128 THR 4 28 38 19 50.0 0.7 .
1 129 VAL 5 23 54 17 31.5 -0.6 .
stop_
save_