Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
524689 | 2lll RC | 18053 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lll
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 139
_NOE_completeness_stats.Total_atom_count 1854
_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 49.4
_NOE_completeness_stats.Constraint_unexpanded_count 1994
_NOE_completeness_stats.Constraint_count 1994
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1803
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 72
_NOE_completeness_stats.Constraint_intraresidue_count 419
_NOE_completeness_stats.Constraint_surplus_count 153
_NOE_completeness_stats.Constraint_observed_count 1350
_NOE_completeness_stats.Constraint_expected_count 1683
_NOE_completeness_stats.Constraint_matched_count 831
_NOE_completeness_stats.Constraint_unmatched_count 519
_NOE_completeness_stats.Constraint_exp_nonobs_count 852
_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 514 435 300 69.0 1.0 >sigma
medium-range 188 265 113 42.6 -0.5 .
long-range 648 983 418 42.5 -0.5 .
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 10 7 0 0 0 2 0 0 5 0 . 0 70.0 70.0
shell 2.00 2.50 229 180 0 1 0 102 0 0 77 0 . 0 78.6 78.2
shell 2.50 3.00 272 188 0 1 0 58 0 0 126 0 . 3 69.1 73.4
shell 3.00 3.50 451 205 0 0 0 16 0 0 180 0 . 9 45.5 60.3
shell 3.50 4.00 721 251 0 0 0 5 0 0 231 0 . 15 34.8 49.4
shell 4.00 4.50 1149 277 0 0 0 1 0 0 231 0 . 45 24.1 39.1
shell 4.50 5.00 1634 167 0 0 0 0 0 0 114 0 . 53 10.2 28.5
shell 5.00 5.50 1860 51 0 0 0 0 0 0 17 0 . 34 2.7 21.0
shell 5.50 6.00 2093 20 0 0 0 0 0 0 1 0 . 19 1.0 16.0
shell 6.00 6.50 2421 4 0 0 0 0 0 0 0 0 . 4 0.2 12.5
shell 6.50 7.00 2721 0 0 0 0 0 0 0 0 0 . 0 0.0 10.0
shell 7.00 7.50 3082 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1
shell 7.50 8.00 3213 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.00 8.50 3605 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.50 9.00 3730 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 27191 1350 0 2 0 184 0 0 982 0 . 182 . .
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 19 SER 4 5 4 3 75.0 1.2 >sigma
1 20 ALA 3 8 10 5 50.0 -0.2 .
1 21 SER 4 7 6 4 66.7 0.8 .
1 22 GLY 3 9 10 3 30.0 -1.4 >sigma
1 23 SER 4 9 19 6 31.6 -1.3 >sigma
1 24 VAL 5 42 51 23 45.1 -0.5 .
1 25 SER 4 15 16 10 62.5 0.5 .
1 26 ILE 6 42 61 30 49.2 -0.2 .
1 27 GLU 5 23 26 13 50.0 -0.2 .
1 28 GLU 5 21 26 14 53.8 0.0 .
1 29 ILE 6 33 56 23 41.1 -0.7 .
1 30 ASP 4 15 23 10 43.5 -0.6 .
1 31 LEU 7 16 23 9 39.1 -0.8 .
1 32 GLU 5 20 28 14 50.0 -0.2 .
1 33 GLY 3 8 25 6 24.0 -1.7 >sigma
1 34 LYS 7 18 31 13 41.9 -0.7 .
1 35 PHE 7 32 45 24 53.3 -0.0 .
1 36 VAL 5 48 53 30 56.6 0.2 .
1 37 GLN 7 36 43 20 46.5 -0.4 .
1 38 LEU 7 56 55 28 50.9 -0.1 .
1 39 LYS 7 32 40 19 47.5 -0.3 .
1 40 ASN 6 34 43 21 48.8 -0.3 .
1 41 ASN 6 12 15 8 53.3 -0.0 .
1 42 SER 4 11 19 9 47.4 -0.4 .
1 43 ASP 4 10 9 6 66.7 0.8 .
1 44 LYS 7 16 17 10 58.8 0.3 .
1 45 ASP 4 25 20 19 95.0 2.4 >sigma
1 46 GLN 7 36 38 21 55.3 0.1 .
1 47 SER 4 21 16 13 81.3 1.6 >sigma
1 48 LEU 7 50 69 34 49.3 -0.2 .
1 49 GLY 3 12 28 8 28.6 -1.4 >sigma
1 50 ASN 6 21 17 10 58.8 0.3 .
1 51 TRP 10 51 74 33 44.6 -0.5 .
1 52 ARG 7 37 42 19 45.2 -0.5 .
1 53 ILE 6 44 66 28 42.4 -0.6 .
1 54 LYS 7 31 39 19 48.7 -0.3 .
1 55 ARG 7 11 64 7 10.9 -2.5 >sigma
1 56 GLN 7 7 21 6 28.6 -1.4 >sigma
1 57 VAL 5 28 45 19 42.2 -0.7 .
1 58 LEU 7 20 25 11 44.0 -0.5 .
1 59 GLU 5 16 21 9 42.9 -0.6 .
1 60 GLY 3 12 10 7 70.0 1.0 .
1 61 GLU 5 19 16 10 62.5 0.5 .
1 62 GLU 5 14 15 8 53.3 -0.0 .
1 63 ILE 6 31 44 21 47.7 -0.3 .
1 64 ALA 3 22 19 12 63.2 0.6 .
1 65 TYR 6 14 43 6 14.0 -2.3 >sigma
1 66 LYS 7 15 14 6 42.9 -0.6 .
1 67 PHE 7 42 68 22 32.4 -1.2 >sigma
1 68 THR 4 20 22 13 59.1 0.3 .
1 69 PRO 5 20 18 12 66.7 0.8 .
1 70 LYS 7 14 18 8 44.4 -0.5 .
1 71 TYR 6 44 42 26 61.9 0.5 .
1 72 ILE 6 37 27 21 77.8 1.4 >sigma
1 73 LEU 7 49 63 31 49.2 -0.2 .
1 74 ARG 7 36 29 23 79.3 1.5 >sigma
1 75 ALA 3 31 19 17 89.5 2.1 >sigma
1 76 GLY 3 6 11 4 36.4 -1.0 .
1 77 GLN 7 27 23 16 69.6 0.9 .
1 78 MET 6 25 26 14 53.8 0.0 .
1 79 VAL 5 41 50 25 50.0 -0.2 .
1 80 THR 4 27 32 17 53.1 -0.0 .
1 81 VAL 5 40 49 26 53.1 -0.0 .
1 82 TRP 10 33 51 17 33.3 -1.2 >sigma
1 83 ALA 3 33 33 21 63.6 0.6 .
1 84 ALA 3 24 25 17 68.0 0.8 .
1 85 GLY 3 12 15 9 60.0 0.4 .
1 86 ALA 3 25 26 15 57.7 0.2 .
1 87 GLY 3 8 8 5 62.5 0.5 .
1 88 VAL 5 27 25 12 48.0 -0.3 .
1 89 ALA 3 19 6 5 83.3 1.7 >sigma
1 90 HIS 6 24 20 10 50.0 -0.2 .
1 91 SER 4 20 11 10 90.9 2.2 >sigma
1 92 PRO 5 16 16 9 56.3 0.2 .
1 93 PRO 5 11 15 10 66.7 0.8 .
1 94 SER 4 6 13 5 38.5 -0.9 .
1 95 THR 4 30 28 20 71.4 1.0 >sigma
1 96 LEU 7 38 37 24 64.9 0.7 .
1 97 VAL 5 36 37 22 59.5 0.3 .
1 98 TRP 10 27 43 14 32.6 -1.2 >sigma
1 99 LYS 7 22 17 11 64.7 0.7 .
1 100 GLY 3 9 9 5 55.6 0.1 .
1 101 GLN 7 20 34 14 41.2 -0.7 .
1 102 SER 4 12 15 7 46.7 -0.4 .
1 103 SER 4 16 18 10 55.6 0.1 .
1 104 TRP 10 31 72 22 30.6 -1.3 >sigma
1 105 GLY 3 14 18 8 44.4 -0.5 .
1 106 THR 4 7 13 4 30.8 -1.3 >sigma
1 107 GLY 3 9 13 6 46.2 -0.4 .
1 108 GLU 5 10 17 8 47.1 -0.4 .
1 109 SER 4 19 23 13 56.5 0.2 .
1 110 PHE 7 16 55 14 25.5 -1.6 >sigma
1 111 ARG 7 0 26 0 0.0 -3.1 >sigma
1 112 THR 4 20 36 15 41.7 -0.7 .
1 113 VAL 5 41 49 28 57.1 0.2 .
1 114 LEU 7 61 66 38 57.6 0.2 .
1 115 VAL 5 48 52 29 55.8 0.1 .
1 116 ASN 6 31 42 23 54.8 0.1 .
1 117 ALA 3 22 18 14 77.8 1.4 >sigma
1 118 ASP 4 18 18 9 50.0 -0.2 .
1 119 GLY 3 12 16 8 50.0 -0.2 .
1 120 GLU 5 24 22 12 54.5 0.1 .
1 121 GLU 5 29 23 16 69.6 0.9 .
1 122 VAL 5 36 41 24 58.5 0.3 .
1 123 ALA 3 30 23 20 87.0 1.9 >sigma
1 124 MET 6 29 24 18 75.0 1.2 >sigma
1 125 ARG 7 16 31 10 32.3 -1.2 >sigma
1 126 THR 4 10 19 6 31.6 -1.3 >sigma
1 127 VAL 5 19 29 12 41.4 -0.7 .
1 128 LYS 7 23 19 12 63.2 0.6 .
1 129 LYS 7 13 25 8 32.0 -1.2 >sigma
1 130 SER 4 7 7 3 42.9 -0.6 .
1 131 SER 4 7 12 5 41.7 -0.7 .
1 132 VAL 5 7 8 6 75.0 1.2 >sigma
1 133 MET 6 8 11 8 72.7 1.1 >sigma
1 134 ARG 7 6 7 6 85.7 1.9 >sigma
1 135 GLU 5 8 8 6 75.0 1.2 >sigma
1 136 ASN 6 9 7 5 71.4 1.0 >sigma
1 137 GLU 5 8 7 4 57.1 0.2 .
1 138 ASN 6 7 8 6 75.0 1.2 >sigma
1 139 GLY 3 3 2 2 100.0 2.7 >sigma
stop_
save_