Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
482165 | 1jyt RC | 4735 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jyt
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 163
_NOE_completeness_stats.Total_atom_count 2655
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 948
_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 16.2
_NOE_completeness_stats.Constraint_unexpanded_count 576
_NOE_completeness_stats.Constraint_count 576
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1595
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 128
_NOE_completeness_stats.Constraint_intraresidue_count 110
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 338
_NOE_completeness_stats.Constraint_expected_count 1595
_NOE_completeness_stats.Constraint_matched_count 259
_NOE_completeness_stats.Constraint_unmatched_count 79
_NOE_completeness_stats.Constraint_exp_nonobs_count 1336
_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 338 613 259 42.3 1.0 >sigma
medium-range 0 304 0 0.0 -0.5 .
long-range 0 678 0 0.0 -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 4 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 149 85 0 71 0 11 3 0 0 0 . 0 57.0 55.6
shell 2.50 3.00 229 75 0 47 0 18 7 0 3 0 . 0 32.8 41.9
shell 3.00 3.50 480 58 0 16 0 22 13 0 7 0 . 0 12.1 25.3
shell 3.50 4.00 733 41 0 0 0 15 20 0 6 0 . 0 5.6 16.2
shell 4.00 4.50 1295 55 0 0 1 5 36 0 12 0 . 1 4.2 10.9
shell 4.50 5.00 1896 18 0 0 2 1 10 0 5 0 . 0 0.9 6.9
shell 5.00 5.50 2559 4 0 0 0 0 1 0 2 0 . 1 0.2 4.6
shell 5.50 6.00 2853 2 0 0 0 0 0 0 2 0 . 0 0.1 3.3
shell 6.00 6.50 3397 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5
shell 6.50 7.00 3835 0 0 0 0 0 0 0 0 0 . 0 0.0 1.9
shell 7.00 7.50 4125 0 0 0 0 0 0 0 0 0 . 0 0.0 1.6
shell 7.50 8.00 4514 0 0 0 0 0 0 0 0 0 . 0 0.0 1.3
shell 8.00 8.50 4953 0 0 0 0 0 0 0 0 0 . 0 0.0 1.1
shell 8.50 9.00 5362 0 0 0 0 0 0 0 0 0 . 0 0.0 0.9
sums . . 36384 338 0 134 3 72 90 0 37 0 . 2 . .
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 -1.4 >sigma
1 2 ALA 3 0 7 0 0.0 -1.4 >sigma
1 3 GLU 5 0 6 0 0.0 -1.4 >sigma
1 4 ASP 4 1 7 1 14.3 -0.4 .
1 5 GLY 3 1 6 1 16.7 -0.2 .
1 6 PRO 5 0 5 0 0.0 -1.4 >sigma
1 7 GLN 7 0 8 0 0.0 -1.4 >sigma
1 8 LYS 7 2 10 2 20.0 -0.0 .
1 9 GLN 7 3 11 3 27.3 0.5 .
1 10 GLN 7 4 9 3 33.3 0.9 .
1 11 LEU 7 7 37 5 13.5 -0.5 .
1 12 ASP 4 6 17 4 23.5 0.2 .
1 13 MET 6 2 33 1 3.0 -1.2 >sigma
1 14 PRO 5 3 11 2 18.2 -0.1 .
1 15 LEU 7 4 40 2 5.0 -1.0 >sigma
1 16 VAL 5 3 15 1 6.7 -0.9 .
1 17 LEU 7 4 36 2 5.6 -1.0 >sigma
1 18 ASP 4 4 19 2 10.5 -0.7 .
1 19 GLN 7 4 12 3 25.0 0.3 .
1 20 ASP 4 5 12 5 41.7 1.5 >sigma
1 21 LEU 7 7 15 6 40.0 1.4 >sigma
1 22 THR 4 9 16 7 43.8 1.6 >sigma
1 23 LYS 7 8 15 7 46.7 1.8 >sigma
1 24 GLN 7 6 19 6 31.6 0.8 .
1 25 MET 6 6 16 6 37.5 1.2 >sigma
1 26 ARG 7 6 18 6 33.3 0.9 .
1 27 LEU 7 6 20 5 25.0 0.3 .
1 28 ARG 7 8 22 5 22.7 0.2 .
1 29 VAL 5 9 21 7 33.3 0.9 .
1 30 GLU 5 9 21 8 38.1 1.2 >sigma
1 31 SER 4 9 18 7 38.9 1.3 >sigma
1 32 LEU 7 9 14 6 42.9 1.6 >sigma
1 33 LYS 7 8 15 6 40.0 1.4 >sigma
1 34 GLN 7 6 12 6 50.0 2.1 >sigma
1 35 ARG 7 5 8 4 50.0 2.1 >sigma
1 36 GLY 3 3 8 2 25.0 0.3 .
1 37 GLU 5 2 7 2 28.6 0.6 .
1 38 LYS 7 2 8 2 25.0 0.3 .
1 39 LYS 7 1 4 1 25.0 0.3 .
1 40 GLN 7 1 8 1 12.5 -0.5 .
1 41 ASP 4 1 8 1 12.5 -0.5 .
1 42 GLY 3 1 11 1 9.1 -0.8 .
1 43 GLU 5 3 13 3 23.1 0.2 .
1 44 LYS 7 4 4 4 100.0 5.5 >sigma
1 45 LEU 7 5 11 3 27.3 0.5 .
1 46 LEU 7 5 7 2 28.6 0.6 .
1 47 ARG 7 2 13 1 7.7 -0.9 .
1 48 PRO 5 0 12 0 0.0 -1.4 >sigma
1 49 ALA 3 2 24 2 8.3 -0.8 .
1 50 GLU 5 3 17 3 17.6 -0.2 .
1 51 SER 4 3 27 2 7.4 -0.9 .
1 52 VAL 5 3 36 2 5.6 -1.0 >sigma
1 53 TYR 6 3 39 3 7.7 -0.9 .
1 54 ARG 7 4 16 3 18.8 -0.1 .
1 55 LEU 7 5 38 3 7.9 -0.8 .
1 56 ASP 4 5 11 4 36.4 1.1 >sigma
1 57 PHE 7 5 35 3 8.6 -0.8 .
1 58 ILE 6 7 42 5 11.9 -0.6 .
1 59 GLN 7 7 17 6 35.3 1.0 >sigma
1 60 GLN 7 3 13 2 15.4 -0.3 .
1 61 GLN 7 1 10 1 10.0 -0.7 .
1 62 LYS 7 4 16 3 18.8 -0.1 .
1 63 LEU 7 8 37 4 10.8 -0.6 .
1 64 GLN 7 7 8 4 50.0 2.1 >sigma
1 65 PHE 7 4 8 3 37.5 1.2 >sigma
1 66 ASP 4 5 10 4 40.0 1.4 >sigma
1 67 HIS 6 7 16 5 31.3 0.8 .
1 68 TRP 10 6 15 4 26.7 0.4 .
1 69 ASN 6 6 8 4 50.0 2.1 >sigma
1 70 VAL 5 5 40 3 7.5 -0.9 .
1 71 VAL 5 4 28 3 10.7 -0.7 .
1 72 LEU 7 4 35 3 8.6 -0.8 .
1 73 ASP 4 4 11 3 27.3 0.5 .
1 74 LYS 7 3 15 2 13.3 -0.5 .
1 75 PRO 5 2 20 1 5.0 -1.0 >sigma
1 76 GLY 3 3 11 2 18.2 -0.1 .
1 77 LYS 7 3 35 2 5.7 -1.0 .
1 78 VAL 5 4 41 3 7.3 -0.9 .
1 79 THR 4 7 23 3 13.0 -0.5 .
1 80 ILE 6 7 49 3 6.1 -1.0 .
1 81 THR 4 5 27 4 14.8 -0.4 .
1 82 GLY 3 7 13 4 30.8 0.7 .
1 83 THR 4 6 19 4 21.1 0.1 .
1 84 SER 4 2 12 2 16.7 -0.2 .
1 85 GLN 7 0 9 0 0.0 -1.4 >sigma
1 86 ASN 6 3 7 2 28.6 0.6 .
1 87 TRP 10 5 10 3 30.0 0.7 .
1 88 THR 4 2 21 1 4.8 -1.1 >sigma
1 89 PRO 5 2 39 2 5.1 -1.0 >sigma
1 90 ASP 4 5 16 5 31.3 0.8 .
1 91 LEU 7 7 18 6 33.3 0.9 .
1 92 THR 4 4 14 3 21.4 0.1 .
1 93 ASN 6 2 17 2 11.8 -0.6 .
1 94 LEU 7 4 11 3 27.3 0.5 .
1 95 MET 6 4 15 2 13.3 -0.5 .
1 96 THR 4 2 13 1 7.7 -0.9 .
1 97 ARG 7 1 7 1 14.3 -0.4 .
1 98 GLN 7 2 11 2 18.2 -0.1 .
1 99 LEU 7 4 20 2 10.0 -0.7 .
1 100 LEU 7 5 14 3 21.4 0.1 .
1 101 ASP 4 2 8 2 25.0 0.3 .
1 102 PRO 5 1 9 1 11.1 -0.6 .
1 103 ALA 3 3 12 3 25.0 0.3 .
1 104 ALA 3 3 30 3 10.0 -0.7 .
1 105 ILE 6 2 46 2 4.3 -1.1 >sigma
1 106 PHE 7 2 50 2 4.0 -1.1 >sigma
1 107 TRP 10 3 32 3 9.4 -0.7 .
1 108 ARG 7 4 27 3 11.1 -0.6 .
1 109 LYS 7 4 26 2 7.7 -0.9 .
1 110 GLU 5 5 19 4 21.1 0.1 .
1 111 ASP 4 7 12 6 50.0 2.1 >sigma
1 112 SER 4 5 21 4 19.0 -0.1 .
1 113 ASP 4 4 6 3 50.0 2.1 >sigma
1 114 ALA 3 5 10 3 30.0 0.7 .
1 115 MET 6 3 25 2 8.0 -0.8 .
1 116 ASP 4 2 7 2 28.6 0.6 .
1 117 TRP 10 3 27 2 7.4 -0.9 .
1 118 ASN 6 3 27 2 7.4 -0.9 .
1 119 GLU 5 3 22 3 13.6 -0.5 .
1 120 ALA 3 5 16 5 31.3 0.8 .
1 121 ASP 4 4 25 4 16.0 -0.3 .
1 122 ALA 3 4 31 4 12.9 -0.5 .
1 123 LEU 7 6 18 6 33.3 0.9 .
1 124 GLU 5 5 15 5 33.3 0.9 .
1 125 PHE 7 5 37 5 13.5 -0.5 .
1 126 GLY 3 5 16 5 31.3 0.8 .
1 127 GLU 5 5 12 5 41.7 1.5 >sigma
1 128 ARG 7 6 32 6 18.8 -0.1 .
1 129 LEU 7 6 15 6 40.0 1.4 >sigma
1 130 SER 4 6 11 6 54.5 2.4 >sigma
1 131 ASP 4 6 17 6 35.3 1.0 >sigma
1 132 LEU 7 5 42 5 11.9 -0.6 .
1 133 ALA 3 7 20 6 30.0 0.7 .
1 134 LYS 7 7 22 6 27.3 0.5 .
1 135 ILE 6 7 29 6 20.7 0.0 .
1 136 ARG 7 8 29 6 20.7 0.0 .
1 137 LYS 7 6 18 4 22.2 0.1 .
1 138 VAL 5 6 30 5 16.7 -0.2 .
1 139 MET 6 4 45 4 8.9 -0.8 .
1 140 TYR 6 2 24 2 8.3 -0.8 .
1 141 PHE 7 3 43 2 4.7 -1.1 >sigma
1 142 LEU 7 3 49 2 4.1 -1.1 >sigma
1 143 ILE 6 3 45 3 6.7 -0.9 .
1 144 THR 4 4 22 4 18.2 -0.1 .
1 145 PHE 7 5 33 4 12.1 -0.6 .
1 146 GLY 3 5 12 3 25.0 0.3 .
1 147 GLU 5 4 13 2 15.4 -0.3 .
1 148 GLY 3 3 7 2 28.6 0.6 .
1 149 VAL 5 4 22 2 9.1 -0.8 .
1 150 GLU 5 3 10 1 10.0 -0.7 .
1 151 PRO 5 1 10 1 10.0 -0.7 .
1 152 ALA 3 3 18 3 16.7 -0.2 .
1 153 ASN 6 3 16 3 18.8 -0.1 .
1 154 LEU 7 2 50 2 4.0 -1.1 >sigma
1 155 LYS 7 5 10 2 20.0 -0.0 .
1 156 ALA 3 7 27 3 11.1 -0.6 .
1 157 SER 4 6 12 3 25.0 0.3 .
1 158 VAL 5 6 32 3 9.4 -0.7 .
1 159 VAL 5 5 27 4 14.8 -0.4 .
1 160 PHE 7 3 42 3 7.1 -0.9 .
1 161 ASN 6 3 7 2 28.6 0.6 .
1 162 GLN 7 4 21 2 9.5 -0.7 .
1 163 LEU 7 2 9 1 11.1 -0.6 .
stop_
save_