Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636547 | 6i9b RC | 27666 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6i9b
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 177
_NOE_completeness_stats.Total_atom_count 2895
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1012
_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 35.7
_NOE_completeness_stats.Constraint_unexpanded_count 1924
_NOE_completeness_stats.Constraint_count 1924
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2523
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 12
_NOE_completeness_stats.Constraint_intraresidue_count 671
_NOE_completeness_stats.Constraint_surplus_count 46
_NOE_completeness_stats.Constraint_observed_count 1195
_NOE_completeness_stats.Constraint_expected_count 2479
_NOE_completeness_stats.Constraint_matched_count 885
_NOE_completeness_stats.Constraint_unmatched_count 310
_NOE_completeness_stats.Constraint_exp_nonobs_count 1594
_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 525 868 400 46.1 1.0 >sigma
medium-range 295 672 198 29.5 -0.6 .
long-range 375 939 287 30.6 -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 22 16 0 1 6 7 2 0 0 0 . 0 72.7 72.7
shell 2.00 2.50 330 189 0 9 59 60 41 15 3 2 . 0 57.3 58.2
shell 2.50 3.00 460 205 0 2 28 86 56 23 10 0 . 0 44.6 50.5
shell 3.00 3.50 567 200 0 0 6 59 75 42 14 4 . 0 35.3 44.2
shell 3.50 4.00 1100 275 0 0 3 52 121 64 25 9 . 1 25.0 35.7
shell 4.00 4.50 1686 215 0 0 0 3 68 93 40 10 . 1 12.8 26.4
shell 4.50 5.00 2201 77 0 0 0 0 7 35 31 4 . 0 3.5 18.5
shell 5.00 5.50 2621 14 0 0 0 0 0 1 13 0 . 0 0.5 13.3
shell 5.50 6.00 3100 2 0 0 0 0 0 0 0 1 . 1 0.1 9.9
shell 6.00 6.50 3562 1 0 0 0 0 0 0 1 0 . 0 0.0 7.6
shell 6.50 7.00 3951 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.00 7.50 4114 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
shell 7.50 8.00 4441 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
shell 8.00 8.50 4954 1 0 0 0 0 0 0 0 0 . 1 0.0 3.6
shell 8.50 9.00 5126 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 38235 1195 0 12 102 267 370 273 137 30 . 4 . .
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 ASN 6 0 3 0 0.0 -1.8 >sigma
1 2 SER 4 0 7 0 0.0 -1.8 >sigma
1 3 ALA 3 4 8 4 50.0 0.9 .
1 4 VAL 5 6 9 6 66.7 1.7 >sigma
1 5 SER 4 2 12 2 16.7 -0.9 .
1 6 THR 4 3 15 2 13.3 -1.1 >sigma
1 7 GLU 5 5 15 2 13.3 -1.1 >sigma
1 8 ASP 4 11 14 8 57.1 1.2 >sigma
1 9 LEU 7 8 35 7 20.0 -0.7 .
1 10 LYS 7 1 31 1 3.2 -1.6 >sigma
1 11 GLU 5 4 19 3 15.8 -0.9 .
1 12 CYS 4 14 26 12 46.2 0.7 .
1 13 LEU 7 19 54 12 22.2 -0.6 .
1 14 LYS 7 10 47 8 17.0 -0.9 .
1 15 LYS 7 11 38 8 21.1 -0.7 .
1 16 GLN 7 10 32 10 31.3 -0.1 .
1 17 LEU 7 14 56 10 17.9 -0.8 .
1 18 GLU 5 5 26 5 19.2 -0.8 .
1 19 PHE 7 10 22 9 40.9 0.4 .
1 20 CYS 4 14 24 13 54.2 1.1 >sigma
1 21 PHE 7 20 58 15 25.9 -0.4 .
1 22 SER 4 0 19 0 0.0 -1.8 >sigma
1 23 ARG 7 2 20 2 10.0 -1.2 >sigma
1 24 GLU 5 5 22 5 22.7 -0.6 .
1 25 ASN 6 10 24 8 33.3 -0.0 .
1 26 LEU 7 29 56 22 39.3 0.3 .
1 27 SER 4 9 13 8 61.5 1.5 >sigma
1 28 LYS 7 10 13 6 46.2 0.7 .
1 29 ASP 4 21 23 12 52.2 1.0 .
1 30 LEU 7 7 13 4 30.8 -0.2 .
1 31 TYR 6 12 24 10 41.7 0.4 .
1 32 LEU 7 19 52 14 26.9 -0.4 .
1 33 ILE 6 22 40 19 47.5 0.7 .
1 34 SER 4 9 13 8 61.5 1.5 >sigma
1 35 GLN 7 15 27 12 44.4 0.6 .
1 36 MET 6 29 45 23 51.1 0.9 .
1 37 ASP 4 13 19 8 42.1 0.4 .
1 38 SER 4 5 10 4 40.0 0.3 .
1 39 ASP 4 7 23 6 26.1 -0.4 .
1 40 GLN 7 17 24 14 58.3 1.3 >sigma
1 41 PHE 7 29 66 22 33.3 -0.0 .
1 42 ILE 6 28 61 22 36.1 0.1 .
1 43 PRO 5 18 36 14 38.9 0.3 .
1 44 ILE 6 21 49 16 32.7 -0.1 .
1 45 TRP 10 21 32 17 53.1 1.0 >sigma
1 46 THR 4 25 39 19 48.7 0.8 .
1 47 VAL 5 13 45 10 22.2 -0.6 .
1 48 ALA 3 14 27 13 48.1 0.8 .
1 49 ASN 6 14 24 9 37.5 0.2 .
1 50 MET 6 11 34 4 11.8 -1.1 >sigma
1 51 GLU 5 15 19 8 42.1 0.4 .
1 52 GLU 5 12 31 10 32.3 -0.1 .
1 53 ILE 6 22 57 18 31.6 -0.1 .
1 54 LYS 7 19 28 15 53.6 1.0 >sigma
1 55 LYS 7 12 26 6 23.1 -0.6 .
1 56 LEU 7 21 60 18 30.0 -0.2 .
1 57 THR 4 13 20 11 55.0 1.1 >sigma
1 58 THR 4 7 9 6 66.7 1.7 >sigma
1 59 ASP 4 17 24 11 45.8 0.6 .
1 60 PRO 5 9 14 6 42.9 0.5 .
1 61 ASP 4 11 17 9 52.9 1.0 >sigma
1 62 LEU 7 24 45 21 46.7 0.7 .
1 63 ILE 6 19 50 15 30.0 -0.2 .
1 64 LEU 7 17 55 14 25.5 -0.4 .
1 65 GLU 5 13 24 10 41.7 0.4 .
1 66 VAL 5 15 46 12 26.1 -0.4 .
1 67 LEU 7 13 47 11 23.4 -0.5 .
1 68 ARG 7 9 19 9 47.4 0.7 .
1 69 SER 4 6 13 5 38.5 0.3 .
1 70 SER 4 8 23 6 26.1 -0.4 .
1 71 PRO 5 7 16 6 37.5 0.2 .
1 72 MET 6 9 28 9 32.1 -0.1 .
1 73 VAL 5 23 47 17 36.2 0.1 .
1 74 GLN 7 13 22 6 27.3 -0.3 .
1 75 VAL 5 11 44 7 15.9 -0.9 .
1 76 ASP 4 12 25 6 24.0 -0.5 .
1 77 GLU 5 6 8 5 62.5 1.5 >sigma
1 78 LYS 7 8 16 6 37.5 0.2 .
1 79 GLY 3 10 23 6 26.1 -0.4 .
1 80 GLU 5 16 28 13 46.4 0.7 .
1 81 LYS 7 15 48 11 22.9 -0.6 .
1 82 VAL 5 21 53 13 24.5 -0.5 .
1 83 ARG 7 26 51 19 37.3 0.2 .
1 84 PRO 5 17 42 15 35.7 0.1 .
1 85 SER 4 12 12 8 66.7 1.7 >sigma
1 86 HIS 6 4 6 2 33.3 -0.0 .
1 87 LYS 7 0 9 0 0.0 -1.8 >sigma
1 88 ARG 7 0 17 0 0.0 -1.8 >sigma
1 89 CYS 4 7 18 6 33.3 -0.0 .
1 90 ILE 6 22 47 19 40.4 0.4 .
1 91 VAL 5 20 57 16 28.1 -0.3 .
1 92 ILE 6 32 62 27 43.5 0.5 .
1 93 LEU 7 39 65 25 38.5 0.3 .
1 94 ARG 7 24 45 15 33.3 -0.0 .
1 95 GLU 5 11 17 7 41.2 0.4 .
1 96 ILE 6 26 51 20 39.2 0.3 .
1 97 PRO 5 0 16 0 0.0 -1.8 >sigma
1 98 GLU 5 2 12 2 16.7 -0.9 .
1 99 THR 4 3 12 2 16.7 -0.9 .
1 100 THR 4 22 30 16 53.3 1.0 >sigma
1 101 PRO 5 21 24 15 62.5 1.5 >sigma
1 102 ILE 6 31 42 24 57.1 1.2 >sigma
1 103 GLU 5 23 27 17 63.0 1.5 >sigma
1 104 GLU 5 25 31 16 51.6 0.9 .
1 105 VAL 5 38 59 27 45.8 0.6 .
1 106 LYS 7 23 44 20 45.5 0.6 .
1 107 GLY 3 12 17 6 35.3 0.1 .
1 108 LEU 7 22 51 15 29.4 -0.2 .
1 109 PHE 7 19 62 13 21.0 -0.7 .
1 110 LYS 7 14 15 6 40.0 0.3 .
1 111 SER 4 11 19 6 31.6 -0.1 .
1 112 GLU 5 0 12 0 0.0 -1.8 >sigma
1 113 ASN 6 8 10 4 40.0 0.3 .
1 114 CYS 4 6 18 5 27.8 -0.3 .
1 115 PRO 5 0 10 0 0.0 -1.8 >sigma
1 116 LYS 7 6 11 4 36.4 0.1 .
1 117 VAL 5 27 39 17 43.6 0.5 .
1 118 ILE 6 23 39 20 51.3 0.9 .
1 119 SER 4 12 18 10 55.6 1.1 >sigma
1 120 CYS 4 17 28 16 57.1 1.2 >sigma
1 121 GLU 5 10 14 7 50.0 0.9 .
1 122 PHE 7 20 31 14 45.2 0.6 .
1 123 ALA 3 15 20 12 60.0 1.4 >sigma
1 124 HIS 6 0 10 0 0.0 -1.8 >sigma
1 125 ASN 6 2 5 0 0.0 -1.8 >sigma
1 126 SER 4 13 20 8 40.0 0.3 .
1 127 ASN 6 23 35 14 40.0 0.3 .
1 128 TRP 10 41 69 25 36.2 0.1 .
1 129 TYR 6 36 39 28 71.8 2.0 >sigma
1 130 ILE 6 34 63 26 41.3 0.4 .
1 131 THR 4 22 30 18 60.0 1.4 >sigma
1 132 PHE 7 24 55 17 30.9 -0.1 .
1 133 GLN 7 18 25 14 56.0 1.2 >sigma
1 134 SER 4 8 19 6 31.6 -0.1 .
1 135 ASP 4 8 19 7 36.8 0.2 .
1 136 THR 4 9 16 8 50.0 0.9 .
1 137 ASP 4 20 25 10 40.0 0.3 .
1 138 ALA 3 24 35 19 54.3 1.1 >sigma
1 139 GLN 7 19 25 13 52.0 1.0 .
1 140 GLN 7 16 21 12 57.1 1.2 >sigma
1 141 ALA 3 23 29 12 41.4 0.4 .
1 142 PHE 7 30 56 27 48.2 0.8 .
1 143 LYS 7 16 17 11 64.7 1.6 >sigma
1 144 TYR 6 18 29 14 48.3 0.8 .
1 145 LEU 7 25 61 21 34.4 0.0 .
1 146 ARG 7 14 22 9 40.9 0.4 .
1 147 GLU 5 13 21 7 33.3 -0.0 .
1 148 GLU 5 18 29 11 37.9 0.2 .
1 149 VAL 5 22 54 14 25.9 -0.4 .
1 150 LYS 7 15 22 8 36.4 0.1 .
1 151 THR 4 20 26 14 53.8 1.1 >sigma
1 152 PHE 7 25 43 19 44.2 0.5 .
1 153 GLN 7 6 14 3 21.4 -0.6 .
1 154 GLY 3 5 13 2 15.4 -1.0 .
1 155 LYS 7 12 28 10 35.7 0.1 .
1 156 PRO 5 16 16 15 93.8 3.1 >sigma
1 157 ILE 6 25 48 20 41.7 0.4 .
1 158 MET 6 14 14 8 57.1 1.2 >sigma
1 159 ALA 3 15 30 13 43.3 0.5 .
1 160 ARG 7 11 29 8 27.6 -0.3 .
1 161 ILE 6 23 40 18 45.0 0.6 .
1 162 LYS 7 16 43 13 30.2 -0.2 .
1 163 ALA 3 2 11 1 9.1 -1.3 >sigma
1 164 ILE 6 0 9 0 0.0 -1.8 >sigma
1 165 ASN 6 0 8 0 0.0 -1.8 >sigma
1 166 THR 4 0 9 0 0.0 -1.8 >sigma
1 167 PHE 7 0 8 0 0.0 -1.8 >sigma
1 168 PHE 7 0 9 0 0.0 -1.8 >sigma
1 169 ALA 3 0 6 0 0.0 -1.8 >sigma
1 170 LYS 7 0 9 0 0.0 -1.8 >sigma
1 171 ASN 6 0 7 0 0.0 -1.8 >sigma
1 172 GLY 3 0 9 0 0.0 -1.8 >sigma
1 173 TYR 6 0 9 0 0.0 -1.8 >sigma
1 174 ARG 7 0 9 0 0.0 -1.8 >sigma
1 175 LEU 7 0 9 0 0.0 -1.8 >sigma
1 176 MET 6 0 8 0 0.0 -1.8 >sigma
1 177 ASP 4 0 4 0 0.0 -1.8 >sigma
stop_
save_