Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
568767 | 2mf9 RC | 6923 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mf9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 157
_NOE_completeness_stats.Total_atom_count 2357
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 818
_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 49.1
_NOE_completeness_stats.Constraint_unexpanded_count 3902
_NOE_completeness_stats.Constraint_count 4334
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2438
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 76
_NOE_completeness_stats.Constraint_intraresidue_count 1055
_NOE_completeness_stats.Constraint_surplus_count 295
_NOE_completeness_stats.Constraint_observed_count 2908
_NOE_completeness_stats.Constraint_expected_count 2277
_NOE_completeness_stats.Constraint_matched_count 1119
_NOE_completeness_stats.Constraint_unmatched_count 1789
_NOE_completeness_stats.Constraint_exp_nonobs_count 1158
_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 862 635 371 58.4 1.0 .
medium-range 601 409 202 49.4 -0.2 .
long-range 1445 1233 546 44.3 -0.8 .
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 78 41 4 12 7 5 1 3 1 0 . 8 52.6 52.6
shell 2.00 2.50 297 208 8 64 58 16 12 13 10 3 . 24 70.0 66.4
shell 2.50 3.00 376 213 0 6 32 46 35 22 20 4 . 48 56.6 61.5
shell 3.00 3.50 609 301 0 1 13 38 69 52 32 10 . 86 49.4 56.1
shell 3.50 4.00 917 356 0 0 3 16 52 63 41 22 . 159 38.8 49.1
shell 4.00 4.50 1505 512 0 0 0 2 35 81 83 40 . 271 34.0 43.1
shell 4.50 5.00 1957 442 0 0 0 0 5 46 52 17 . 322 22.6 36.1
shell 5.00 5.50 2308 325 0 0 0 0 2 5 32 18 . 268 14.1 29.8
shell 5.50 6.00 2585 276 0 0 0 0 1 1 5 11 . 258 10.7 25.2
shell 6.00 6.50 2846 147 0 0 0 0 0 1 2 3 . 141 5.2 20.9
shell 6.50 7.00 3190 41 0 0 0 1 1 0 0 1 . 38 1.3 17.2
shell 7.00 7.50 3418 18 0 0 0 0 0 0 0 0 . 18 0.5 14.3
shell 7.50 8.00 3765 15 0 0 0 0 0 0 0 0 . 15 0.4 12.1
shell 8.00 8.50 3855 3 0 0 0 0 0 0 0 0 . 3 0.1 10.5
shell 8.50 9.00 4189 3 0 0 0 0 0 0 0 0 . 3 0.1 9.1
sums . . 31895 2901 12 83 113 124 213 287 278 129 . 1,662 . .
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 -1.8 >sigma
1 2 GLY 3 0 7 0 0.0 -1.8 >sigma
1 3 GLN 7 0 9 0 0.0 -1.8 >sigma
1 4 PRO 5 0 11 0 0.0 -1.8 >sigma
1 5 PRO 5 1 8 1 12.5 -1.3 >sigma
1 6 ALA 3 2 6 2 33.3 -0.4 .
1 7 GLU 5 2 8 1 12.5 -1.3 >sigma
1 8 GLU 5 2 10 1 10.0 -1.4 >sigma
1 9 ALA 3 4 8 2 25.0 -0.8 .
1 10 GLU 5 6 9 1 11.1 -1.4 >sigma
1 11 GLN 7 5 10 0 0.0 -1.8 >sigma
1 12 PRO 5 5 8 1 12.5 -1.3 >sigma
1 13 GLY 3 2 7 2 28.6 -0.6 .
1 14 ALA 3 2 6 1 16.7 -1.1 >sigma
1 15 LEU 7 4 8 1 12.5 -1.3 >sigma
1 16 ALA 3 1 8 1 12.5 -1.3 >sigma
1 17 ARG 7 5 8 2 25.0 -0.8 .
1 18 GLU 5 4 10 3 30.0 -0.6 .
1 19 PHE 7 11 13 6 46.2 0.1 .
1 20 LEU 7 9 12 6 50.0 0.3 .
1 21 ALA 3 3 7 1 14.3 -1.2 >sigma
1 22 ALA 3 5 7 1 14.3 -1.2 >sigma
1 23 MET 6 2 6 1 16.7 -1.1 >sigma
1 24 GLU 5 6 10 5 50.0 0.3 .
1 25 PRO 5 5 9 4 44.4 0.0 .
1 26 GLU 5 2 8 1 12.5 -1.3 >sigma
1 27 PRO 5 1 8 1 12.5 -1.3 >sigma
1 28 ALA 3 5 6 4 66.7 1.0 .
1 29 PRO 5 8 9 5 55.6 0.5 .
1 30 ALA 3 4 6 1 16.7 -1.1 >sigma
1 31 PRO 5 7 8 3 37.5 -0.3 .
1 32 ALA 3 10 7 4 57.1 0.6 .
1 33 PRO 5 4 7 3 42.9 -0.0 .
1 34 GLU 5 9 11 3 27.3 -0.7 .
1 35 GLU 5 4 14 1 7.1 -1.5 >sigma
1 36 TRP 10 71 52 29 55.8 0.5 .
1 37 LEU 7 45 15 10 66.7 1.0 .
1 38 ASP 4 42 27 12 44.4 0.0 .
1 39 ILE 6 79 70 30 42.9 -0.0 .
1 40 LEU 7 50 42 19 45.2 0.1 .
1 41 GLY 3 28 15 11 73.3 1.3 >sigma
1 42 ASN 6 43 37 17 45.9 0.1 .
1 43 GLY 3 25 17 11 64.7 0.9 .
1 44 LEU 7 65 43 24 55.8 0.5 .
1 45 LEU 7 111 70 40 57.1 0.6 .
1 46 ARG 7 65 54 23 42.6 -0.0 .
1 47 LYS 7 108 77 37 48.1 0.2 .
1 48 LYS 7 39 40 11 27.5 -0.7 .
1 49 THR 4 47 28 14 50.0 0.3 .
1 50 LEU 7 71 47 29 61.7 0.8 .
1 51 VAL 5 58 28 18 64.3 0.9 .
1 52 PRO 5 28 21 10 47.6 0.2 .
1 53 GLY 3 25 24 7 29.2 -0.6 .
1 54 PRO 5 0 15 0 0.0 -1.8 >sigma
1 55 PRO 5 1 5 1 20.0 -1.0 .
1 56 GLY 3 5 4 4 100.0 2.4 >sigma
1 57 SER 4 26 22 10 45.5 0.1 .
1 58 SER 4 23 12 10 83.3 1.7 >sigma
1 59 ARG 7 33 20 8 40.0 -0.1 .
1 60 PRO 5 19 47 3 6.4 -1.6 >sigma
1 61 VAL 5 30 18 9 50.0 0.3 .
1 62 LYS 7 40 52 18 34.6 -0.4 .
1 63 GLY 3 25 20 12 60.0 0.7 .
1 64 GLN 7 62 53 30 56.6 0.6 .
1 65 VAL 5 49 40 21 52.5 0.4 .
1 66 VAL 5 115 58 40 69.0 1.1 >sigma
1 67 THR 4 66 33 20 60.6 0.7 .
1 68 VAL 5 99 66 33 50.0 0.3 .
1 69 HIS 6 76 42 26 61.9 0.8 .
1 70 LEU 7 81 57 18 31.6 -0.5 .
1 71 GLN 7 56 53 19 35.8 -0.3 .
1 72 THR 4 70 45 27 60.0 0.7 .
1 73 SER 4 51 27 20 74.1 1.3 >sigma
1 74 LEU 7 89 60 30 50.0 0.3 .
1 75 GLU 5 41 25 15 60.0 0.7 .
1 76 ASN 6 29 22 11 50.0 0.3 .
1 77 GLY 3 22 12 10 83.3 1.7 >sigma
1 78 THR 4 42 20 16 80.0 1.6 >sigma
1 79 ARG 7 45 39 19 48.7 0.2 .
1 80 VAL 5 49 53 17 32.1 -0.5 .
1 81 GLN 7 35 41 10 24.4 -0.8 .
1 82 GLU 5 14 19 5 26.3 -0.7 .
1 83 GLU 5 36 28 13 46.4 0.1 .
1 84 PRO 5 17 18 8 44.4 0.0 .
1 85 GLU 5 31 27 12 44.4 0.0 .
1 86 LEU 7 64 43 20 46.5 0.1 .
1 87 VAL 5 51 31 17 54.8 0.5 .
1 88 PHE 7 122 68 54 79.4 1.5 >sigma
1 89 THR 4 42 25 21 84.0 1.7 >sigma
1 90 LEU 7 66 72 38 52.8 0.4 .
1 91 GLY 3 28 27 15 55.6 0.5 .
1 92 ASP 4 31 18 14 77.8 1.5 >sigma
1 93 CYS 4 28 17 11 64.7 0.9 .
1 94 ASP 4 36 23 16 69.6 1.1 >sigma
1 95 VAL 5 80 46 37 80.4 1.6 >sigma
1 96 ILE 6 57 49 26 53.1 0.4 .
1 97 GLN 7 64 36 25 69.4 1.1 >sigma
1 98 ALA 3 58 40 29 72.5 1.2 >sigma
1 99 LEU 7 92 80 41 51.3 0.3 .
1 100 ASP 4 63 40 25 62.5 0.8 .
1 101 LEU 7 63 46 29 63.0 0.8 .
1 102 SER 4 49 37 20 54.1 0.5 .
1 103 VAL 5 82 60 31 51.7 0.3 .
1 104 PRO 5 43 42 21 50.0 0.3 .
1 105 LEU 7 49 39 18 46.2 0.1 .
1 106 MET 6 60 61 20 32.8 -0.5 .
1 107 ASP 4 36 26 12 46.2 0.1 .
1 108 VAL 5 62 42 26 61.9 0.8 .
1 109 GLY 3 31 15 10 66.7 1.0 .
1 110 GLU 5 53 49 21 42.9 -0.0 .
1 111 THR 4 77 30 24 80.0 1.6 >sigma
1 112 ALA 3 73 32 26 81.3 1.6 >sigma
1 113 MET 6 73 45 26 57.8 0.6 .
1 114 VAL 5 91 57 25 43.9 0.0 .
1 115 THR 4 57 30 21 70.0 1.1 >sigma
1 116 ALA 3 61 31 23 74.2 1.3 >sigma
1 117 ASP 4 47 35 18 51.4 0.3 .
1 118 SER 4 39 39 17 43.6 0.0 .
1 119 LYS 7 52 47 21 44.7 0.1 .
1 120 TYR 6 101 61 51 83.6 1.7 >sigma
1 121 CYS 4 48 34 24 70.6 1.2 >sigma
1 122 TYR 6 81 66 39 59.1 0.7 .
1 123 GLY 3 20 30 8 26.7 -0.7 .
1 124 PRO 5 12 19 8 42.1 -0.1 .
1 125 GLN 7 32 35 16 45.7 0.1 .
1 126 GLY 3 25 23 15 65.2 0.9 .
1 127 SER 4 42 41 21 51.2 0.3 .
1 128 ARG 7 4 12 0 0.0 -1.8 >sigma
1 129 SER 4 7 12 1 8.3 -1.5 >sigma
1 130 PRO 5 37 33 13 39.4 -0.2 .
1 131 TYR 6 23 16 3 18.8 -1.0 >sigma
1 132 ILE 6 94 72 35 48.6 0.2 .
1 133 PRO 5 0 20 0 0.0 -1.8 >sigma
1 134 PRO 5 10 20 5 25.0 -0.8 .
1 135 HIS 6 17 21 9 42.9 -0.0 .
1 136 ALA 3 24 26 11 42.3 -0.0 .
1 137 ALA 3 30 15 8 53.3 0.4 .
1 138 LEU 7 71 71 24 33.8 -0.4 .
1 139 CYS 4 39 19 14 73.7 1.3 >sigma
1 140 LEU 7 78 61 32 52.5 0.4 .
1 141 GLU 5 48 39 18 46.2 0.1 .
1 142 VAL 5 68 51 19 37.3 -0.3 .
1 143 THR 4 58 28 22 78.6 1.5 >sigma
1 144 LEU 7 87 68 28 41.2 -0.1 .
1 145 LYS 7 62 44 25 56.8 0.6 .
1 146 THR 4 44 21 13 61.9 0.8 .
1 147 ALA 3 39 32 18 56.3 0.5 .
1 148 VAL 5 41 26 14 53.8 0.4 .
1 149 ASP 4 34 17 13 76.5 1.4 >sigma
1 150 LEU 7 23 22 9 40.9 -0.1 .
1 151 GLU 5 20 25 8 32.0 -0.5 .
1 152 HIS 6 0 9 0 0.0 -1.8 >sigma
1 153 HIS 6 0 7 0 0.0 -1.8 >sigma
1 154 HIS 6 0 7 0 0.0 -1.8 >sigma
1 155 HIS 6 0 8 0 0.0 -1.8 >sigma
1 156 HIS 6 0 8 0 0.0 -1.8 >sigma
1 157 HIS 6 0 4 0 0.0 -1.8 >sigma
stop_
save_