Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520089 | 2lba RC | 17551 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lba
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 2111
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 678
_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 57.2
_NOE_completeness_stats.Constraint_unexpanded_count 2749
_NOE_completeness_stats.Constraint_count 2749
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1951
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 28
_NOE_completeness_stats.Constraint_intraresidue_count 570
_NOE_completeness_stats.Constraint_surplus_count 151
_NOE_completeness_stats.Constraint_observed_count 2000
_NOE_completeness_stats.Constraint_expected_count 1820
_NOE_completeness_stats.Constraint_matched_count 1041
_NOE_completeness_stats.Constraint_unmatched_count 959
_NOE_completeness_stats.Constraint_exp_nonobs_count 779
_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 694 481 344 71.5 1.0 .
medium-range 341 329 155 47.1 -0.7 .
long-range 965 1010 542 53.7 -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 25 22 0 6 9 5 1 1 0 0 . 0 88.0 88.0
shell 2.00 2.50 275 217 1 85 71 28 21 5 5 1 . 0 78.9 79.7
shell 2.50 3.00 306 216 0 15 79 61 33 12 7 9 . 0 70.6 75.1
shell 3.00 3.50 446 258 0 1 38 88 59 30 27 15 . 0 57.8 67.8
shell 3.50 4.00 768 328 0 0 0 65 95 81 48 39 . 0 42.7 57.2
shell 4.00 4.50 1321 409 0 0 0 2 87 132 97 91 . 0 31.0 46.2
shell 4.50 5.00 1614 294 0 0 0 0 1 59 108 126 . 0 18.2 36.7
shell 5.00 5.50 1876 222 0 0 0 0 0 4 69 149 . 0 11.8 29.6
shell 5.50 6.00 2076 33 0 0 0 0 0 0 10 23 . 0 1.6 23.0
shell 6.00 6.50 2466 1 0 0 0 0 0 0 1 0 . 0 0.0 17.9
shell 6.50 7.00 2727 0 0 0 0 0 0 0 0 0 . 0 0.0 14.4
shell 7.00 7.50 2848 0 0 0 0 0 0 0 0 0 . 0 0.0 11.9
shell 7.50 8.00 3077 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1
shell 8.00 8.50 3318 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 8.50 9.00 3537 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
sums . . 26680 2000 1 107 197 249 297 324 372 453 . 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 6 ALA 3 6 7 5 71.4 0.8 .
1 7 PHE 7 31 54 22 40.7 -1.1 >sigma
1 8 THR 4 26 24 14 58.3 0.0 .
1 9 GLY 3 22 16 13 81.3 1.5 >sigma
1 10 LYS 7 42 45 26 57.8 -0.0 .
1 11 TYR 6 64 59 40 67.8 0.6 .
1 12 GLU 5 33 35 19 54.3 -0.2 .
1 13 PHE 7 28 26 10 38.5 -1.3 >sigma
1 14 GLU 5 29 27 13 48.1 -0.6 .
1 15 SER 4 23 20 11 55.0 -0.2 .
1 16 ASP 4 18 19 8 42.1 -1.0 >sigma
1 17 GLU 5 26 24 11 45.8 -0.8 .
1 18 ASN 6 32 28 16 57.1 -0.1 .
1 19 TYR 6 33 32 18 56.3 -0.1 .
1 20 ASP 4 23 19 12 63.2 0.3 .
1 21 ASP 4 26 19 12 63.2 0.3 .
1 22 PHE 7 48 65 32 49.2 -0.6 .
1 23 VAL 5 58 61 32 52.5 -0.4 .
1 24 LYS 7 26 29 12 41.4 -1.1 >sigma
1 25 LYS 7 37 39 17 43.6 -0.9 .
1 26 ILE 6 47 45 24 53.3 -0.3 .
1 27 GLY 3 18 10 8 80.0 1.4 >sigma
1 28 LEU 7 50 64 34 53.1 -0.3 .
1 29 PRO 5 32 27 19 70.4 0.8 .
1 30 ALA 3 31 19 17 89.5 2.0 >sigma
1 31 ASP 4 23 15 10 66.7 0.5 .
1 32 LYS 7 31 40 15 37.5 -1.3 >sigma
1 33 ILE 6 73 67 35 52.2 -0.4 .
1 34 GLU 5 30 23 13 56.5 -0.1 .
1 35 MET 6 19 23 12 52.2 -0.4 .
1 36 GLY 3 16 17 7 41.2 -1.1 >sigma
1 37 ARG 7 36 27 15 55.6 -0.2 .
1 38 ASN 6 15 8 6 75.0 1.1 >sigma
1 39 CYS 4 18 19 7 36.8 -1.4 >sigma
1 40 LYS 7 21 23 13 56.5 -0.1 .
1 41 ILE 6 39 37 21 56.8 -0.1 .
1 42 VAL 5 49 40 29 72.5 0.9 .
1 43 THR 4 44 32 22 68.8 0.7 .
1 44 GLU 5 32 28 17 60.7 0.2 .
1 45 VAL 5 67 45 33 73.3 1.0 .
1 46 VAL 5 14 21 8 38.1 -1.3 >sigma
1 47 GLN 7 19 20 8 40.0 -1.2 >sigma
1 48 ASN 6 13 12 6 50.0 -0.5 .
1 49 GLY 3 12 7 4 57.1 -0.1 .
1 50 ASN 6 30 17 9 52.9 -0.3 .
1 51 ASP 4 18 17 11 64.7 0.4 .
1 52 PHE 7 44 53 19 35.8 -1.4 >sigma
1 53 THR 4 29 25 16 64.0 0.4 .
1 54 TRP 10 40 54 21 38.9 -1.2 >sigma
1 55 THR 4 39 28 21 75.0 1.1 >sigma
1 56 GLN 7 40 33 18 54.5 -0.2 .
1 57 HIS 6 40 26 22 84.6 1.7 >sigma
1 58 PHE 7 53 45 27 60.0 0.1 .
1 59 PRO 5 20 31 12 38.7 -1.2 >sigma
1 60 GLY 3 5 5 3 60.0 0.1 .
1 61 GLY 3 18 13 10 76.9 1.2 >sigma
1 62 ARG 7 25 22 10 45.5 -0.8 .
1 63 THR 4 22 15 9 60.0 0.1 .
1 64 THR 4 35 28 20 71.4 0.8 .
1 65 THR 4 29 15 12 80.0 1.4 >sigma
1 66 ASN 6 27 21 12 57.1 -0.1 .
1 67 SER 4 28 13 13 100.0 2.7 >sigma
1 68 PHE 7 57 56 34 60.7 0.2 .
1 69 THR 4 47 29 24 82.8 1.6 >sigma
1 70 ILE 6 84 56 41 73.2 1.0 .
1 71 ASP 4 32 15 14 93.3 2.3 >sigma
1 72 LYS 7 41 24 19 79.2 1.3 >sigma
1 73 GLU 5 15 18 9 50.0 -0.5 .
1 74 ALA 3 30 21 16 76.2 1.2 >sigma
1 75 ASP 4 16 11 8 72.7 0.9 .
1 76 MET 6 41 43 24 55.8 -0.2 .
1 77 GLU 5 25 32 15 46.9 -0.7 .
1 78 THR 4 32 27 19 70.4 0.8 .
1 79 MET 6 25 29 16 55.2 -0.2 .
1 80 GLY 3 10 15 8 53.3 -0.3 .
1 81 GLY 3 6 11 3 27.3 -2.0 >sigma
1 82 ARG 7 29 28 14 50.0 -0.5 .
1 83 LYS 7 20 17 8 47.1 -0.7 .
1 84 PHE 7 39 36 18 50.0 -0.5 .
1 85 LYS 7 27 22 16 72.7 0.9 .
1 86 ALA 3 28 22 16 72.7 0.9 .
1 87 THR 4 26 19 14 73.7 1.0 .
1 88 VAL 5 80 46 40 87.0 1.8 >sigma
1 89 LYS 7 45 36 23 63.9 0.4 .
1 90 MET 6 63 50 34 68.0 0.6 .
1 91 GLU 5 16 20 11 55.0 -0.2 .
1 92 GLY 3 8 7 4 57.1 -0.1 .
1 93 GLY 3 11 12 6 50.0 -0.5 .
1 94 LYS 7 42 31 14 45.2 -0.8 .
1 95 ILE 6 69 62 38 61.3 0.2 .
1 96 VAL 5 55 46 27 58.7 0.0 .
1 97 ALA 3 39 28 21 75.0 1.1 >sigma
1 98 ASP 4 24 11 7 63.6 0.4 .
1 99 PHE 7 38 35 18 51.4 -0.4 .
1 100 PRO 5 19 10 9 90.0 2.0 >sigma
1 101 ASN 6 9 9 5 55.6 -0.2 .
1 102 TYR 6 36 32 15 46.9 -0.7 .
1 103 HIS 6 28 17 13 76.5 1.2 >sigma
1 104 HIS 6 20 26 13 50.0 -0.5 .
1 105 THR 4 35 25 19 76.0 1.1 >sigma
1 106 ALA 3 28 31 15 48.4 -0.6 .
1 107 GLU 5 28 36 18 50.0 -0.5 .
1 108 ILE 6 53 40 32 80.0 1.4 >sigma
1 109 SER 4 16 14 8 57.1 -0.1 .
1 110 GLY 3 2 7 0 0.0 -3.7 >sigma
1 111 GLY 3 9 10 3 30.0 -1.8 >sigma
1 112 LYS 7 26 35 13 37.1 -1.3 >sigma
1 113 LEU 7 54 57 32 56.1 -0.1 .
1 114 VAL 5 38 36 22 61.1 0.2 .
1 115 GLU 5 15 30 7 23.3 -2.2 >sigma
1 116 ILE 6 34 37 17 45.9 -0.8 .
1 117 SER 4 28 25 14 56.0 -0.1 .
1 118 THR 4 44 28 22 78.6 1.3 >sigma
1 119 SER 4 36 20 15 75.0 1.1 >sigma
1 120 SER 4 23 18 10 55.6 -0.2 .
1 121 GLY 3 12 9 6 66.7 0.5 .
1 122 VAL 5 44 44 28 63.6 0.4 .
1 123 VAL 5 32 30 16 53.3 -0.3 .
1 124 TYR 6 35 53 20 37.7 -1.3 >sigma
1 125 LYS 7 35 42 20 47.6 -0.7 .
1 126 ARG 7 27 27 11 40.7 -1.1 >sigma
1 127 THR 4 38 32 18 56.3 -0.1 .
1 128 SER 4 41 31 20 64.5 0.4 .
1 129 LYS 7 23 43 14 32.6 -1.6 >sigma
1 130 LYS 7 36 34 22 64.7 0.4 .
1 131 ILE 6 40 44 28 63.6 0.4 .
1 132 ALA 3 14 15 7 46.7 -0.7 .
stop_
save_