Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
416010 | 2ddy RC | 6014 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ddy
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 25
_NOE_completeness_stats.Residue_count 178
_NOE_completeness_stats.Total_atom_count 2725
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 934
_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 31.3
_NOE_completeness_stats.Constraint_unexpanded_count 1242
_NOE_completeness_stats.Constraint_count 1242
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1995
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 226
_NOE_completeness_stats.Constraint_surplus_count 6
_NOE_completeness_stats.Constraint_observed_count 1010
_NOE_completeness_stats.Constraint_expected_count 1989
_NOE_completeness_stats.Constraint_matched_count 623
_NOE_completeness_stats.Constraint_unmatched_count 387
_NOE_completeness_stats.Constraint_exp_nonobs_count 1366
_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 441 659 292 44.3 1.0 .
medium-range 199 375 108 28.8 -0.3 .
long-range 370 955 223 23.4 -0.7 .
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 2 1 0 0 0 0 0 0 0 0 . 1 50.0 50.0
shell 2.00 2.50 198 104 0 14 25 17 15 10 4 4 . 15 52.5 52.5
shell 2.50 3.00 406 178 0 7 56 35 19 11 14 11 . 25 43.8 46.7
shell 3.00 3.50 536 166 0 0 16 29 24 18 22 15 . 42 31.0 39.3
shell 3.50 4.00 847 174 0 0 5 21 44 29 13 14 . 48 20.5 31.3
shell 4.00 4.50 1453 189 0 0 0 4 23 47 36 30 . 49 13.0 23.6
shell 4.50 5.00 1969 124 0 0 0 0 5 26 31 24 . 38 6.3 17.3
shell 5.00 5.50 2362 50 0 0 0 0 0 4 12 5 . 29 2.1 12.7
shell 5.50 6.00 2804 13 0 0 0 0 0 0 4 3 . 6 0.5 9.4
shell 6.00 6.50 3144 8 0 0 0 0 0 0 0 1 . 7 0.3 7.3
shell 6.50 7.00 3480 3 0 0 0 0 0 0 0 1 . 2 0.1 5.9
shell 7.00 7.50 4029 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
shell 7.50 8.00 4461 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 8.00 8.50 4893 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3
shell 8.50 9.00 5200 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 35784 1010 0 21 102 106 130 145 136 108 . 262 . .
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 TYR 6 0 3 0 0.0 -1.5 >sigma
1 2 SER 4 0 9 0 0.0 -1.5 >sigma
1 3 LEU 7 0 9 0 0.0 -1.5 >sigma
1 4 PHE 7 0 10 0 0.0 -1.5 >sigma
1 5 PRO 5 0 7 0 0.0 -1.5 >sigma
1 6 ASN 6 0 6 0 0.0 -1.5 >sigma
1 7 SER 4 0 6 0 0.0 -1.5 >sigma
1 8 PRO 5 2 19 2 10.5 -1.0 .
1 9 LYS 7 9 17 4 23.5 -0.3 .
1 10 TRP 10 22 57 14 24.6 -0.3 .
1 11 THR 4 5 6 1 16.7 -0.7 .
1 12 SER 4 10 12 6 50.0 1.0 .
1 13 LYS 7 8 10 6 60.0 1.4 >sigma
1 14 VAL 5 22 24 11 45.8 0.7 .
1 15 VAL 5 37 39 20 51.3 1.0 >sigma
1 16 THR 4 30 23 16 69.6 1.9 >sigma
1 17 TYR 6 35 48 23 47.9 0.8 .
1 18 ARG 7 16 38 11 28.9 -0.1 .
1 19 ILE 6 30 50 23 46.0 0.8 .
1 20 VAL 5 11 23 7 30.4 -0.0 .
1 21 SER 4 17 18 14 77.8 2.3 >sigma
1 22 TYR 6 15 36 9 25.0 -0.3 .
1 23 THR 4 18 36 10 27.8 -0.1 .
1 24 ARG 7 8 13 7 53.8 1.1 >sigma
1 25 ASP 4 14 18 10 55.6 1.2 >sigma
1 26 LEU 7 32 46 25 54.3 1.2 >sigma
1 27 PRO 5 5 20 4 20.0 -0.5 .
1 28 HIS 6 3 19 1 5.3 -1.2 >sigma
1 29 ILE 6 11 20 7 35.0 0.2 .
1 30 THR 4 27 40 21 52.5 1.1 >sigma
1 31 VAL 5 28 55 21 38.2 0.4 .
1 32 ASP 4 18 26 13 50.0 1.0 .
1 33 ARG 7 17 18 9 50.0 1.0 .
1 34 LEU 7 20 49 11 22.4 -0.4 .
1 35 VAL 5 30 46 24 52.2 1.1 >sigma
1 36 SER 4 15 17 9 52.9 1.1 >sigma
1 37 LYS 7 14 20 6 30.0 -0.0 .
1 38 ALA 3 17 32 14 43.8 0.6 .
1 39 LEU 7 37 55 25 45.5 0.7 .
1 40 ASN 6 13 19 9 47.4 0.8 .
1 41 MET 6 13 36 8 22.2 -0.4 .
1 42 TRP 10 23 58 14 24.1 -0.3 .
1 43 GLY 3 11 21 8 38.1 0.4 .
1 44 LYS 7 5 16 4 25.0 -0.3 .
1 45 GLU 5 10 24 8 33.3 0.1 .
1 46 ILE 6 28 50 20 40.0 0.5 .
1 47 PRO 5 2 7 1 14.3 -0.8 .
1 48 LEU 7 29 49 17 34.7 0.2 .
1 49 HIS 6 11 17 4 23.5 -0.3 .
1 50 PHE 7 34 50 20 40.0 0.5 .
1 51 ARG 7 23 23 13 56.5 1.3 >sigma
1 52 LYS 7 13 21 5 23.8 -0.3 .
1 53 VAL 5 23 28 12 42.9 0.6 .
1 54 VAL 5 11 10 8 80.0 2.4 >sigma
1 55 TRP 10 8 10 6 60.0 1.4 >sigma
1 56 GLY 3 3 8 3 37.5 0.3 .
1 57 THR 4 7 8 6 75.0 2.2 >sigma
1 58 ALA 3 21 28 16 57.1 1.3 >sigma
1 59 ASP 4 12 24 9 37.5 0.3 .
1 60 ILE 6 24 57 12 21.1 -0.5 .
1 61 MET 6 11 26 5 19.2 -0.6 .
1 62 ILE 6 29 53 21 39.6 0.4 .
1 63 GLY 3 15 22 12 54.5 1.2 >sigma
1 64 PHE 7 23 58 11 19.0 -0.6 .
1 65 ALA 3 17 19 10 52.6 1.1 >sigma
1 66 ARG 7 7 14 4 28.6 -0.1 .
1 67 GLY 3 4 13 3 23.1 -0.4 .
1 68 ALA 3 7 14 7 50.0 1.0 .
1 69 HIS 6 5 17 3 17.6 -0.6 .
1 70 GLY 3 2 7 2 28.6 -0.1 .
1 71 ASP 4 9 12 3 25.0 -0.3 .
1 72 SER 4 1 11 1 9.1 -1.1 >sigma
1 73 TYR 6 5 13 1 7.7 -1.1 >sigma
1 74 PRO 5 8 15 8 53.3 1.1 >sigma
1 75 PHE 7 14 40 9 22.5 -0.4 .
1 76 ASP 4 8 11 5 45.5 0.7 .
1 77 GLY 3 7 12 4 33.3 0.1 .
1 78 PRO 5 6 11 2 18.2 -0.6 .
1 79 GLY 3 5 4 3 75.0 2.2 >sigma
1 80 ASN 6 4 11 4 36.4 0.3 .
1 81 THR 4 8 14 5 35.7 0.3 .
1 82 LEU 7 17 28 11 39.3 0.4 .
1 83 ALA 3 19 27 12 44.4 0.7 .
1 84 HIS 6 13 21 7 33.3 0.1 .
1 85 ALA 3 17 21 12 57.1 1.3 >sigma
1 86 PHE 7 21 37 10 27.0 -0.2 .
1 87 ALA 3 7 9 4 44.4 0.7 .
1 88 PRO 5 8 37 3 8.1 -1.1 >sigma
1 89 GLY 3 6 11 4 36.4 0.3 .
1 90 THR 4 0 8 0 0.0 -1.5 >sigma
1 91 GLY 3 0 7 0 0.0 -1.5 >sigma
1 92 LEU 7 11 27 5 18.5 -0.6 .
1 93 GLY 3 13 16 8 50.0 1.0 .
1 94 GLY 3 14 26 7 26.9 -0.2 .
1 95 ASP 4 14 27 8 29.6 -0.0 .
1 96 ALA 3 18 26 12 46.2 0.8 .
1 97 HIS 6 18 29 11 37.9 0.4 .
1 98 PHE 7 28 61 20 32.8 0.1 .
1 99 ASP 4 18 23 10 43.5 0.6 .
1 100 GLU 5 13 29 5 17.2 -0.7 .
1 101 ASP 4 8 23 5 21.7 -0.4 .
1 102 GLU 5 21 26 11 42.3 0.6 .
1 103 ARG 7 11 8 3 37.5 0.3 .
1 104 TRP 10 30 55 10 18.2 -0.6 .
1 105 THR 4 24 26 14 53.8 1.1 >sigma
1 106 ASP 4 14 23 9 39.1 0.4 .
1 107 GLY 3 8 9 4 44.4 0.7 .
1 108 SER 4 0 8 0 0.0 -1.5 >sigma
1 109 SER 4 0 8 0 0.0 -1.5 >sigma
1 110 LEU 7 7 9 3 33.3 0.1 .
1 111 GLY 3 12 14 7 50.0 1.0 .
1 112 ILE 6 20 32 10 31.3 0.0 .
1 113 ASN 6 8 31 3 9.7 -1.0 >sigma
1 114 PHE 7 14 54 10 18.5 -0.6 .
1 115 LEU 7 19 52 14 26.9 -0.2 .
1 116 TYR 6 7 46 5 10.9 -1.0 .
1 117 ALA 3 7 28 5 17.9 -0.6 .
1 118 ALA 3 15 32 12 37.5 0.3 .
1 119 THR 4 15 37 11 29.7 -0.0 .
1 120 HIS 6 6 26 3 11.5 -0.9 .
1 121 GLU 5 11 36 8 22.2 -0.4 .
1 122 LEU 7 21 46 11 23.9 -0.3 .
1 123 GLY 3 12 24 9 37.5 0.3 .
1 124 HIS 6 14 25 9 36.0 0.3 .
1 125 SER 4 10 24 7 29.2 -0.1 .
1 126 LEU 7 26 51 14 27.5 -0.2 .
1 127 GLY 3 7 24 4 16.7 -0.7 .
1 128 MET 6 8 10 3 30.0 -0.0 .
1 129 GLY 3 1 7 1 14.3 -0.8 .
1 130 HIS 6 2 21 2 9.5 -1.0 >sigma
1 131 SER 4 3 16 2 12.5 -0.9 .
1 132 SER 4 1 8 1 12.5 -0.9 .
1 133 ASP 4 4 17 3 17.6 -0.6 .
1 134 PRO 5 0 9 0 0.0 -1.5 >sigma
1 135 ASN 6 5 9 3 33.3 0.1 .
1 136 ALA 3 12 31 7 22.6 -0.4 .
1 137 VAL 5 6 30 4 13.3 -0.8 .
1 138 MET 6 9 32 6 18.8 -0.6 .
1 139 TYR 6 6 20 4 20.0 -0.5 .
1 140 PRO 5 0 12 0 0.0 -1.5 >sigma
1 141 THR 4 0 8 0 0.0 -1.5 >sigma
1 142 TYR 6 6 20 4 20.0 -0.5 .
1 143 GLY 3 7 6 5 83.3 2.6 >sigma
1 144 ASN 6 7 8 7 87.5 2.8 >sigma
1 145 GLY 3 4 6 4 66.7 1.8 >sigma
1 146 ASP 4 2 7 0 0.0 -1.5 >sigma
1 147 PRO 5 1 27 0 0.0 -1.5 >sigma
1 148 GLN 7 3 10 2 20.0 -0.5 .
1 149 ASN 6 8 9 4 44.4 0.7 .
1 150 PHE 7 7 37 4 10.8 -1.0 .
1 151 LYS 7 5 11 2 18.2 -0.6 .
1 152 LEU 7 15 38 5 13.2 -0.9 .
1 153 SER 4 1 11 0 0.0 -1.5 >sigma
1 154 GLN 7 3 16 3 18.8 -0.6 .
1 155 ASP 4 4 22 4 18.2 -0.6 .
1 156 ASP 4 11 33 7 21.2 -0.5 .
1 157 ILE 6 23 34 11 32.4 0.1 .
1 158 LYS 7 20 21 11 52.4 1.1 >sigma
1 159 GLY 3 13 12 8 66.7 1.8 >sigma
1 160 ILE 6 28 56 20 35.7 0.3 .
1 161 GLN 7 13 22 7 31.8 0.1 .
1 162 LYS 7 16 16 8 50.0 1.0 .
1 163 LEU 7 25 28 12 42.9 0.6 .
1 164 TYR 6 17 22 8 36.4 0.3 .
1 165 GLY 3 8 9 5 55.6 1.2 >sigma
1 166 LYS 7 8 7 6 85.7 2.7 >sigma
1 167 ARG 7 4 9 3 33.3 0.1 .
1 168 SER 4 0 9 0 0.0 -1.5 >sigma
1 169 ASN 6 0 7 0 0.0 -1.5 >sigma
1 170 SER 4 0 6 0 0.0 -1.5 >sigma
1 171 ARG 7 0 7 0 0.0 -1.5 >sigma
1 172 LYS 7 0 9 0 0.0 -1.5 >sigma
1 173 LYS 7 0 5 0 0.0 -1.5 >sigma
stop_
save_