Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615901 | 5b7x RC | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5b7x
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2503
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 867
_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 23.9
_NOE_completeness_stats.Constraint_unexpanded_count 814
_NOE_completeness_stats.Constraint_count 814
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1778
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 74
_NOE_completeness_stats.Constraint_intraresidue_count 224
_NOE_completeness_stats.Constraint_surplus_count 4
_NOE_completeness_stats.Constraint_observed_count 512
_NOE_completeness_stats.Constraint_expected_count 1775
_NOE_completeness_stats.Constraint_matched_count 424
_NOE_completeness_stats.Constraint_unmatched_count 88
_NOE_completeness_stats.Constraint_exp_nonobs_count 1351
_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 405 771 370 48.0 1.0 >sigma
medium-range 62 532 27 5.1 -0.5 .
long-range 45 472 27 5.7 -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 9 3 0 0 0 1 2 0 0 0 . 0 33.3 33.3
shell 2.00 2.50 116 50 2 2 6 14 11 0 14 0 . 1 43.1 42.4
shell 2.50 3.00 322 131 0 2 17 27 41 1 38 0 . 5 40.7 41.2
shell 3.00 3.50 485 107 0 0 12 22 42 0 29 1 . 1 22.1 31.2
shell 3.50 4.00 843 133 0 0 2 23 55 2 47 0 . 4 15.8 23.9
shell 4.00 4.50 1261 50 0 0 0 1 19 0 22 1 . 7 4.0 15.6
shell 4.50 5.00 1868 23 0 0 0 0 5 1 14 0 . 3 1.2 10.1
shell 5.00 5.50 2368 7 0 0 0 0 1 2 3 0 . 1 0.3 6.9
shell 5.50 6.00 2762 6 0 0 0 0 0 0 1 2 . 3 0.2 5.1
shell 6.00 6.50 2957 1 0 0 0 0 0 0 0 0 . 1 0.0 3.9
shell 6.50 7.00 3197 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 7.00 7.50 3370 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6
shell 7.50 8.00 3785 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2
shell 8.00 8.50 3886 0 0 0 0 0 0 0 0 0 . 0 0.0 1.9
shell 8.50 9.00 4137 0 0 0 0 0 0 0 0 0 . 0 0.0 1.6
sums . . 31366 511 2 4 37 88 176 6 168 4 . 26 . .
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 2 0 0.0 -1.6 >sigma
1 2 SER 4 0 6 0 0.0 -1.6 >sigma
1 3 MET 6 0 9 0 0.0 -1.6 >sigma
1 4 GLU 5 1 9 1 11.1 -0.9 .
1 5 ILE 6 4 8 3 37.5 0.5 .
1 6 GLU 5 6 9 5 55.6 1.5 >sigma
1 7 ALA 3 3 9 3 33.3 0.3 .
1 8 PRO 5 3 10 3 30.0 0.1 .
1 9 ASN 6 5 12 5 41.7 0.8 .
1 10 ALA 3 4 13 4 30.8 0.2 .
1 11 ASN 6 8 21 7 33.3 0.3 .
1 12 THR 4 6 17 5 29.4 0.1 .
1 13 GLN 7 8 18 8 44.4 0.9 .
1 14 LYS 7 7 20 7 35.0 0.4 .
1 15 ILE 6 5 53 5 9.4 -1.0 >sigma
1 16 ARG 7 8 24 8 33.3 0.3 .
1 17 ASP 4 9 13 9 69.2 2.3 >sigma
1 18 CYS 4 9 25 7 28.0 -0.0 .
1 19 PHE 7 9 45 8 17.8 -0.6 .
1 20 ASN 6 11 17 9 52.9 1.4 >sigma
1 21 PHE 7 5 18 5 27.8 -0.0 .
1 22 TYR 6 11 50 9 18.0 -0.6 .
1 23 ASP 4 10 21 8 38.1 0.6 .
1 24 ARG 7 9 17 9 52.9 1.4 >sigma
1 25 ASP 4 8 13 7 53.8 1.4 >sigma
1 26 TYR 6 8 8 6 75.0 2.6 >sigma
1 27 ASP 4 6 9 4 44.4 0.9 .
1 28 GLY 3 8 6 5 83.3 3.1 >sigma
1 29 LYS 7 5 14 5 35.7 0.4 .
1 30 ILE 6 5 44 5 11.4 -0.9 .
1 31 ASP 4 5 28 4 14.3 -0.8 .
1 32 VAL 5 4 23 3 13.0 -0.8 .
1 33 LYS 7 6 21 6 28.6 0.0 .
1 34 GLN 7 11 37 7 18.9 -0.5 .
1 35 LEU 7 14 39 9 23.1 -0.3 .
1 36 GLY 3 12 22 10 45.5 1.0 .
1 37 THR 4 8 22 6 27.3 -0.0 .
1 38 LEU 7 12 49 11 22.4 -0.3 .
1 39 ILE 6 11 45 11 24.4 -0.2 .
1 40 ARG 7 9 14 7 50.0 1.2 >sigma
1 41 SER 4 8 15 7 46.7 1.0 >sigma
1 42 LEU 7 9 26 8 30.8 0.2 .
1 43 GLY 3 8 15 8 53.3 1.4 >sigma
1 44 CYS 4 7 13 5 38.5 0.6 .
1 45 ALA 3 3 13 2 15.4 -0.7 .
1 46 PRO 5 4 13 4 30.8 0.2 .
1 47 THR 4 9 20 7 35.0 0.4 .
1 48 GLU 5 8 17 7 41.2 0.7 .
1 49 ASP 4 8 18 7 38.9 0.6 .
1 50 GLU 5 9 24 9 37.5 0.5 .
1 51 VAL 5 11 31 10 32.3 0.2 .
1 52 ASN 6 10 16 8 50.0 1.2 >sigma
1 53 SER 4 7 17 6 35.3 0.4 .
1 54 TYR 6 7 24 6 25.0 -0.2 .
1 55 ILE 6 9 28 9 32.1 0.2 .
1 56 LYS 7 7 22 6 27.3 -0.0 .
1 57 GLU 5 5 13 5 38.5 0.6 .
1 58 PHE 7 7 15 5 33.3 0.3 .
1 59 ALA 3 5 10 5 50.0 1.2 >sigma
1 60 ILE 6 8 9 7 77.8 2.8 >sigma
1 61 GLU 5 7 9 7 77.8 2.8 >sigma
1 62 GLY 3 6 11 6 54.5 1.5 >sigma
1 63 GLU 5 7 14 7 50.0 1.2 >sigma
1 64 THR 4 9 21 8 38.1 0.6 .
1 65 PHE 7 10 31 8 25.8 -0.1 .
1 66 GLN 7 8 24 7 29.2 0.1 .
1 67 ILE 6 2 22 2 9.1 -1.1 >sigma
1 68 GLU 5 4 35 3 8.6 -1.1 >sigma
1 69 GLN 7 2 26 2 7.7 -1.1 >sigma
1 70 PHE 7 0 26 0 0.0 -1.6 >sigma
1 71 GLU 5 5 29 5 17.2 -0.6 .
1 72 LEU 7 8 52 6 11.5 -0.9 .
1 73 ILE 6 5 42 5 11.9 -0.9 .
1 74 MET 6 5 24 5 20.8 -0.4 .
1 75 GLU 5 6 22 5 22.7 -0.3 .
1 76 ARG 7 9 32 7 21.9 -0.3 .
1 77 GLU 5 8 22 6 27.3 -0.0 .
1 78 GLN 7 11 25 9 36.0 0.4 .
1 79 SER 4 7 15 7 46.7 1.0 >sigma
1 80 LYS 7 5 14 4 28.6 0.0 .
1 81 PRO 5 0 8 0 0.0 -1.6 >sigma
1 82 ASP 4 3 8 3 37.5 0.5 .
1 83 THR 4 5 12 5 41.7 0.8 .
1 84 ARG 7 2 10 2 20.0 -0.4 .
1 85 GLU 5 2 13 2 15.4 -0.7 .
1 86 ILE 6 2 34 2 5.9 -1.2 >sigma
1 87 LYS 7 2 15 2 13.3 -0.8 .
1 88 LEU 7 9 51 5 9.8 -1.0 >sigma
1 89 ARG 7 3 51 1 2.0 -1.5 >sigma
1 90 LYS 7 0 17 0 0.0 -1.6 >sigma
1 91 ALA 3 7 26 3 11.5 -0.9 .
1 92 PHE 7 10 54 7 13.0 -0.8 .
1 93 GLU 5 5 22 5 22.7 -0.3 .
1 94 VAL 5 6 22 5 22.7 -0.3 .
1 95 PHE 7 8 33 5 15.2 -0.7 .
1 96 ASP 4 5 20 4 20.0 -0.4 .
1 97 GLN 7 3 9 2 22.2 -0.3 .
1 98 ASP 4 4 9 3 33.3 0.3 .
1 99 LYS 7 7 49 5 10.2 -1.0 .
1 100 ASP 4 8 11 5 45.5 1.0 .
1 101 GLY 3 7 18 4 22.2 -0.3 .
1 102 LYS 7 5 23 5 21.7 -0.4 .
1 103 ILE 6 8 42 6 14.3 -0.8 .
1 104 LYS 7 14 25 10 40.0 0.7 .
1 105 ALA 3 11 19 7 36.8 0.5 .
1 106 SER 4 10 13 8 61.5 1.9 >sigma
1 107 ASP 4 6 28 6 21.4 -0.4 .
1 108 LEU 7 8 58 6 10.3 -1.0 .
1 109 ALA 3 7 25 7 28.0 -0.0 .
1 110 HIS 6 3 15 3 20.0 -0.4 .
1 111 ASN 6 1 35 0 0.0 -1.6 >sigma
1 112 LEU 7 6 53 4 7.5 -1.1 >sigma
1 113 THR 4 9 13 7 53.8 1.4 >sigma
1 114 THR 4 4 22 4 18.2 -0.5 .
1 115 VAL 5 8 31 6 19.4 -0.5 .
1 116 GLY 3 7 10 7 70.0 2.3 >sigma
1 117 ASP 4 3 7 3 42.9 0.8 .
1 118 LYS 7 2 10 2 20.0 -0.4 .
1 119 MET 6 3 38 3 7.9 -1.1 >sigma
1 120 THR 4 8 18 5 27.8 -0.0 .
1 121 LYS 7 9 18 7 38.9 0.6 .
1 122 GLU 5 10 22 8 36.4 0.5 .
1 123 GLU 5 6 41 5 12.2 -0.9 .
1 124 VAL 5 8 33 7 21.2 -0.4 .
1 125 GLU 5 9 23 6 26.1 -0.1 .
1 126 LYS 7 11 34 6 17.6 -0.6 .
1 127 VAL 5 11 46 10 21.7 -0.4 .
1 128 PHE 7 10 23 9 39.1 0.6 .
1 129 SER 4 12 15 8 53.3 1.4 >sigma
1 130 ILE 6 8 38 7 18.4 -0.5 .
1 131 LEU 7 12 55 10 18.2 -0.5 .
1 132 GLY 3 8 11 6 54.5 1.5 >sigma
1 133 ILE 6 6 28 5 17.9 -0.6 .
1 134 THR 4 9 17 6 35.3 0.4 .
1 135 MET 6 6 16 5 31.3 0.2 .
1 136 GLU 5 5 14 4 28.6 0.0 .
1 137 SER 4 9 15 6 40.0 0.7 .
1 138 ASP 4 10 15 8 53.3 1.4 >sigma
1 139 ILE 6 15 45 13 28.9 0.0 .
1 140 ASP 4 12 19 9 47.4 1.1 >sigma
1 141 LEU 7 7 13 6 46.2 1.0 >sigma
1 142 ALA 3 7 18 6 33.3 0.3 .
1 143 THR 4 11 41 10 24.4 -0.2 .
1 144 PHE 7 12 40 10 25.0 -0.2 .
1 145 LEU 7 9 23 7 30.4 0.1 .
1 146 LYS 7 10 47 7 14.9 -0.7 .
1 147 LEU 7 8 46 7 15.2 -0.7 .
1 148 VAL 5 5 28 5 17.9 -0.6 .
1 149 ALA 3 1 18 1 5.6 -1.3 >sigma
1 150 LEU 7 1 33 1 3.0 -1.4 >sigma
1 151 HIS 6 0 8 0 0.0 -1.6 >sigma
1 152 HIS 6 0 7 0 0.0 -1.6 >sigma
1 153 HIS 6 0 8 0 0.0 -1.6 >sigma
1 154 HIS 6 0 8 0 0.0 -1.6 >sigma
1 155 HIS 6 0 8 0 0.0 -1.6 >sigma
1 156 HIS 6 0 4 0 0.0 -1.6 >sigma
stop_
save_