Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654587 | 7a2d RC | 34552 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_7a2d
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 2667
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 923
_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 37.6
_NOE_completeness_stats.Constraint_unexpanded_count 2521
_NOE_completeness_stats.Constraint_count 2521
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2079
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 126
_NOE_completeness_stats.Constraint_intraresidue_count 301
_NOE_completeness_stats.Constraint_surplus_count 62
_NOE_completeness_stats.Constraint_observed_count 2032
_NOE_completeness_stats.Constraint_expected_count 2034
_NOE_completeness_stats.Constraint_matched_count 765
_NOE_completeness_stats.Constraint_unmatched_count 1267
_NOE_completeness_stats.Constraint_exp_nonobs_count 1269
_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 735 774 340 43.9 0.7 .
medium-range 625 477 197 41.3 0.4 .
long-range 672 783 228 29.1 -1.0 >sigma
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 18 10 0 2 2 3 3 0 0 0 . 0 55.6 55.6
shell 2.00 2.50 205 100 1 15 40 25 9 7 3 0 . 0 48.8 49.3
shell 2.50 3.00 377 204 0 17 55 71 32 14 10 5 . 0 54.1 52.3
shell 3.00 3.50 518 187 0 10 22 49 51 37 13 5 . 0 36.1 44.8
shell 3.50 4.00 916 264 0 4 18 48 95 53 32 14 . 0 28.8 37.6
shell 4.00 4.50 1492 375 0 1 13 32 98 121 86 24 . 0 25.1 32.3
shell 4.50 5.00 1993 299 0 1 7 14 33 84 107 53 . 0 15.0 26.1
shell 5.00 5.50 2430 213 0 1 5 11 23 44 68 61 . 0 8.8 20.8
shell 5.50 6.00 2762 113 0 1 2 11 13 18 39 29 . 0 4.1 16.5
shell 6.00 6.50 2939 76 0 0 3 4 7 17 24 21 . 0 2.6 13.5
shell 6.50 7.00 3365 45 0 0 1 4 4 14 10 12 . 0 1.3 11.1
shell 7.00 7.50 3519 30 0 0 1 1 4 7 7 10 . 0 0.9 9.3
shell 7.50 8.00 3869 30 0 0 0 2 7 6 8 7 . 0 0.8 8.0
shell 8.00 8.50 4052 17 0 1 0 2 2 1 7 4 . 0 0.4 6.9
shell 8.50 9.00 4340 8 0 1 1 0 3 1 0 2 . 0 0.2 6.0
sums . . 32795 1971 1 54 170 277 384 424 414 247 . 0 . .
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 ILE 6 2 7 1 14.3 -1.4 >sigma
1 2 ALA 3 3 8 2 25.0 -0.8 .
1 3 ALA 3 3 9 3 33.3 -0.3 .
1 4 ALA 3 5 6 4 66.7 1.6 >sigma
1 5 VAL 5 4 9 3 33.3 -0.3 .
1 6 VAL 5 3 9 1 11.1 -1.6 >sigma
1 7 GLY 3 1 7 0 0.0 -2.2 >sigma
1 8 THR 4 9 7 1 14.3 -1.4 >sigma
1 9 ALA 3 2 6 1 16.7 -1.3 >sigma
1 10 ALA 3 3 5 2 40.0 0.1 .
1 11 VAL 5 5 8 4 50.0 0.6 .
1 12 GLY 3 2 8 2 25.0 -0.8 .
1 13 THR 4 8 6 1 16.7 -1.3 >sigma
1 14 LYS 7 20 8 3 37.5 -0.1 .
1 15 ALA 3 13 8 4 50.0 0.6 .
1 16 ALA 3 10 6 4 66.7 1.6 >sigma
1 17 THR 4 18 6 3 50.0 0.6 .
1 18 ASP 4 29 9 4 44.4 0.3 .
1 19 PRO 5 19 8 6 75.0 2.1 >sigma
1 20 ARG 7 17 9 6 66.7 1.6 >sigma
1 21 SER 4 18 5 2 40.0 0.1 .
1 22 VAL 5 23 10 4 40.0 0.1 .
1 23 GLY 3 10 8 5 62.5 1.4 >sigma
1 24 THR 4 13 7 5 71.4 1.9 >sigma
1 25 GLN 7 21 7 5 71.4 1.9 >sigma
1 26 VAL 5 21 19 8 42.1 0.2 .
1 27 ASP 4 16 18 7 38.9 0.0 .
1 28 ASP 4 11 13 6 46.2 0.4 .
1 29 GLY 3 19 13 8 61.5 1.3 >sigma
1 30 THR 4 31 22 10 45.5 0.4 .
1 31 LEU 7 28 46 11 23.9 -0.9 .
1 32 GLU 5 47 31 17 54.8 0.9 .
1 33 VAL 5 39 26 18 69.2 1.7 >sigma
1 34 ARG 7 30 35 9 25.7 -0.8 .
1 35 VAL 5 34 52 12 23.1 -0.9 .
1 36 ASN 6 50 24 13 54.2 0.9 .
1 37 SER 4 24 15 7 46.7 0.5 .
1 38 ALA 3 34 24 10 41.7 0.2 .
1 39 LEU 7 32 47 9 19.1 -1.1 >sigma
1 40 SER 4 16 14 5 35.7 -0.2 .
1 41 LYS 7 18 19 7 36.8 -0.1 .
1 42 ASP 4 25 19 9 47.4 0.5 .
1 43 GLU 5 34 25 16 64.0 1.4 >sigma
1 44 GLN 7 33 34 15 44.1 0.3 .
1 45 ILE 6 54 71 31 43.7 0.3 .
1 46 LYS 7 28 33 13 39.4 0.0 .
1 47 LYS 7 36 33 20 60.6 1.3 >sigma
1 48 GLU 5 23 25 13 52.0 0.8 .
1 49 ALA 3 36 29 15 51.7 0.7 .
1 50 ARG 7 10 13 5 38.5 -0.0 .
1 51 ILE 6 47 54 17 31.5 -0.4 .
1 52 ASN 6 31 14 12 85.7 2.7 >sigma
1 53 VAL 5 26 36 11 30.6 -0.5 .
1 54 THR 4 40 19 13 68.4 1.7 >sigma
1 55 ALA 3 39 26 16 61.5 1.3 >sigma
1 56 TYR 6 46 49 21 42.9 0.2 .
1 57 GLN 7 25 27 8 29.6 -0.5 .
1 58 GLY 3 19 11 7 63.6 1.4 >sigma
1 59 LYS 7 40 62 18 29.0 -0.6 .
1 60 VAL 5 32 43 16 37.2 -0.1 .
1 61 LEU 7 33 40 16 40.0 0.1 .
1 62 LEU 7 31 55 14 25.5 -0.8 .
1 63 VAL 5 32 35 16 45.7 0.4 .
1 64 GLY 3 16 21 11 52.4 0.8 .
1 65 GLN 7 13 15 4 26.7 -0.7 .
1 66 SER 4 11 27 3 11.1 -1.6 >sigma
1 67 PRO 5 21 18 5 27.8 -0.6 .
1 68 ASN 6 26 26 10 38.5 -0.0 .
1 69 ALA 3 17 17 6 35.3 -0.2 .
1 70 GLU 5 25 22 13 59.1 1.2 >sigma
1 71 LEU 7 41 56 24 42.9 0.2 .
1 72 SER 4 9 28 3 10.7 -1.6 >sigma
1 73 ALA 3 13 17 6 35.3 -0.2 .
1 74 ARG 7 21 37 13 35.1 -0.2 .
1 75 ALA 3 32 35 13 37.1 -0.1 .
1 76 LYS 7 24 46 12 26.1 -0.7 .
1 77 GLN 7 38 28 14 50.0 0.6 .
1 78 ILE 6 48 25 16 64.0 1.4 >sigma
1 79 ALA 3 36 29 9 31.0 -0.4 .
1 80 MET 6 27 39 8 20.5 -1.1 >sigma
1 81 GLY 3 17 10 5 50.0 0.6 .
1 82 VAL 5 42 7 4 57.1 1.1 >sigma
1 83 ASP 4 18 14 6 42.9 0.2 .
1 84 GLY 3 17 11 6 54.5 0.9 .
1 85 ALA 3 39 25 9 36.0 -0.2 .
1 86 ASN 6 30 11 3 27.3 -0.7 .
1 87 GLU 5 23 29 11 37.9 -0.1 .
1 88 VAL 5 21 31 6 19.4 -1.1 >sigma
1 89 TYR 6 19 33 9 27.3 -0.7 .
1 90 ASN 6 6 21 3 14.3 -1.4 >sigma
1 91 GLU 5 10 13 3 23.1 -0.9 .
1 92 ILE 6 37 46 12 26.1 -0.7 .
1 93 ARG 7 14 8 5 62.5 1.4 >sigma
1 94 GLN 7 18 23 9 39.1 0.0 .
1 95 GLY 3 8 8 5 62.5 1.4 >sigma
1 96 GLN 7 2 8 1 12.5 -1.5 >sigma
1 97 PRO 5 0 12 0 0.0 -2.2 >sigma
1 98 ILE 6 17 20 3 15.0 -1.4 >sigma
1 99 GLY 3 16 16 7 43.8 0.3 .
1 100 LEU 7 18 11 6 54.5 0.9 .
1 101 GLY 3 18 11 5 45.5 0.4 .
1 102 GLU 5 30 28 11 39.3 0.0 .
1 103 ALA 3 23 20 9 45.0 0.4 .
1 104 SER 4 12 12 5 41.7 0.2 .
1 105 ASN 6 33 20 11 55.0 0.9 .
1 106 ASP 4 27 25 17 68.0 1.7 >sigma
1 107 THR 4 23 16 8 50.0 0.6 .
1 108 TRP 10 37 21 11 52.4 0.8 .
1 109 ILE 6 53 51 21 41.2 0.1 .
1 110 THR 4 48 32 19 59.4 1.2 >sigma
1 111 THR 4 35 24 15 62.5 1.4 >sigma
1 112 LYS 7 45 42 15 35.7 -0.2 .
1 113 VAL 5 43 51 17 33.3 -0.3 .
1 114 ARG 7 30 37 14 37.8 -0.1 .
1 115 SER 4 15 22 7 31.8 -0.4 .
1 116 GLN 7 36 32 14 43.8 0.3 .
1 117 LEU 7 29 53 15 28.3 -0.6 .
1 118 LEU 7 27 28 7 25.0 -0.8 .
1 119 THR 4 26 12 6 50.0 0.6 .
1 120 SER 4 21 21 12 57.1 1.1 >sigma
1 121 ASP 4 18 7 5 71.4 1.9 >sigma
1 122 LEU 7 30 28 13 46.4 0.4 .
1 123 VAL 5 48 37 17 45.9 0.4 .
1 124 LYS 7 4 16 3 18.8 -1.2 >sigma
1 125 SER 4 7 14 1 7.1 -1.8 >sigma
1 126 SER 4 8 8 3 37.5 -0.1 .
1 127 ASN 6 25 23 6 26.1 -0.7 .
1 128 VAL 5 35 32 15 46.9 0.5 .
1 129 LYS 7 32 27 9 33.3 -0.3 .
1 130 VAL 5 34 35 14 40.0 0.1 .
1 131 THR 4 33 16 11 68.8 1.7 >sigma
1 132 THR 4 38 28 19 67.9 1.7 >sigma
1 133 GLU 5 14 11 3 27.3 -0.7 .
1 134 ASN 6 7 16 2 12.5 -1.5 >sigma
1 135 GLY 3 12 11 6 54.5 0.9 .
1 136 GLU 5 9 13 3 23.1 -0.9 .
1 137 VAL 5 22 39 9 23.1 -0.9 .
1 138 PHE 7 33 20 7 35.0 -0.2 .
1 139 LEU 7 28 48 14 29.2 -0.6 .
1 140 MET 6 26 33 11 33.3 -0.3 .
1 141 GLY 3 16 15 6 40.0 0.1 .
1 142 LEU 7 49 52 14 26.9 -0.7 .
1 143 VAL 5 53 49 25 51.0 0.7 .
1 144 THR 4 35 32 16 50.0 0.6 .
1 145 GLU 5 26 25 12 48.0 0.5 .
1 146 ARG 7 16 28 8 28.6 -0.6 .
1 147 GLU 5 29 37 15 40.5 0.1 .
1 148 ALA 3 35 27 14 51.9 0.7 .
1 149 LYS 7 15 19 2 10.5 -1.6 >sigma
1 150 ALA 3 27 26 9 34.6 -0.2 .
1 151 ALA 3 34 31 12 38.7 -0.0 .
1 152 ALA 3 4 17 1 5.9 -1.9 >sigma
1 153 ASP 4 15 18 7 38.9 0.0 .
1 154 ILE 6 37 59 16 27.1 -0.7 .
1 155 ALA 3 19 24 8 33.3 -0.3 .
1 156 SER 4 1 10 1 10.0 -1.7 >sigma
1 157 ARG 7 10 20 6 30.0 -0.5 .
1 158 VAL 5 23 36 10 27.8 -0.6 .
1 159 SER 4 12 9 6 66.7 1.6 >sigma
1 160 GLY 3 14 8 4 50.0 0.6 .
1 161 VAL 5 19 27 4 14.8 -1.4 >sigma
1 162 LYS 7 9 12 6 50.0 0.6 .
1 163 ARG 7 7 17 3 17.6 -1.2 >sigma
1 164 VAL 5 6 27 2 7.4 -1.8 >sigma
1 165 THR 4 5 15 2 13.3 -1.5 >sigma
1 166 THR 4 12 25 4 16.0 -1.3 >sigma
1 167 ALA 3 18 14 5 35.7 -0.2 .
1 168 PHE 7 21 17 6 35.3 -0.2 .
1 169 THR 4 20 26 7 26.9 -0.7 .
1 170 PHE 7 42 26 14 53.8 0.9 .
1 171 ILE 6 59 39 19 48.7 0.6 .
1 172 LYS 7 22 12 5 41.7 0.2 .
1 173 GLY 3 8 17 1 5.9 -1.9 >sigma
1 174 GLY 3 15 9 3 33.3 -0.3 .
1 175 LEU 7 17 7 4 57.1 1.1 >sigma
1 176 GLU 5 12 8 4 50.0 0.6 .
1 177 HIS 6 7 6 1 16.7 -1.3 >sigma
1 178 HIS 6 0 2 0 0.0 -2.2 >sigma
stop_
save_