Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444969 | 2kii RC | 16276 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kii
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 183
_NOE_completeness_stats.Total_atom_count 2917
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1007
_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 47.4
_NOE_completeness_stats.Constraint_unexpanded_count 2921
_NOE_completeness_stats.Constraint_count 2954
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2591
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 201
_NOE_completeness_stats.Constraint_intraresidue_count 730
_NOE_completeness_stats.Constraint_surplus_count 43
_NOE_completeness_stats.Constraint_observed_count 1980
_NOE_completeness_stats.Constraint_expected_count 2553
_NOE_completeness_stats.Constraint_matched_count 1210
_NOE_completeness_stats.Constraint_unmatched_count 770
_NOE_completeness_stats.Constraint_exp_nonobs_count 1343
_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 658 880 457 51.9 0.8 .
medium-range 652 657 320 48.7 0.2 .
long-range 670 1016 433 42.6 -1.0 .
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 15 4 3 5 3 0 0 0 0 . 0 83.3 83.3
shell 2.00 2.50 285 212 11 41 83 53 19 4 1 0 . 0 74.4 74.9
shell 2.50 3.00 489 341 1 19 106 142 55 12 5 1 . 0 69.7 71.7
shell 3.00 3.50 641 284 0 2 53 101 94 20 14 0 . 0 44.3 59.5
shell 3.50 4.00 1120 358 0 0 3 112 156 45 31 11 . 0 32.0 47.4
shell 4.00 4.50 1706 370 0 0 3 10 147 129 71 10 . 0 21.7 37.1
shell 4.50 5.00 2330 231 0 0 0 1 15 125 71 18 . 1 9.9 27.5
shell 5.00 5.50 2868 124 0 0 0 1 0 12 73 38 . 0 4.3 20.5
shell 5.50 6.00 3398 37 0 0 0 1 1 3 8 19 . 5 1.1 15.3
shell 6.00 6.50 3710 4 0 0 0 0 0 1 1 0 . 2 0.1 11.9
shell 6.50 7.00 4053 3 0 0 0 0 2 0 1 0 . 0 0.1 9.6
shell 7.00 7.50 4456 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
shell 7.50 8.00 4888 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
shell 8.00 8.50 5320 1 0 0 0 0 0 0 0 1 . 0 0.0 5.6
shell 8.50 9.00 5629 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8
sums . . 40911 1980 16 65 253 424 489 351 276 98 . 8 . .
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 -2.4 >sigma
1 2 LYS 7 0 13 0 0.0 -2.4 >sigma
1 3 GLY 3 18 30 8 26.7 -1.0 >sigma
1 4 ILE 6 34 45 21 46.7 0.0 .
1 5 ILE 6 36 46 24 52.2 0.3 .
1 6 PHE 7 45 53 30 56.6 0.5 .
1 7 ASN 6 17 22 10 45.5 -0.1 .
1 8 VAL 5 51 49 33 67.3 1.1 >sigma
1 9 LEU 7 43 68 32 47.1 0.0 .
1 10 GLU 5 20 32 12 37.5 -0.5 .
1 11 ASP 4 21 21 15 71.4 1.3 >sigma
1 12 MET 6 18 34 12 35.3 -0.6 .
1 13 VAL 5 45 55 25 45.5 -0.1 .
1 14 VAL 5 43 41 27 65.9 1.0 >sigma
1 15 ALA 3 24 15 13 86.7 2.1 >sigma
1 16 GLN 7 24 27 18 66.7 1.1 >sigma
1 17 CYS 4 29 22 17 77.3 1.6 >sigma
1 18 GLY 3 15 14 9 64.3 0.9 .
1 19 MET 6 22 23 12 52.2 0.3 .
1 20 SER 4 3 12 3 25.0 -1.1 >sigma
1 21 VAL 5 40 47 22 46.8 0.0 .
1 22 TRP 10 69 71 34 47.9 0.1 .
1 23 ASN 6 26 23 15 65.2 1.0 .
1 24 GLU 5 25 24 14 58.3 0.6 .
1 25 LEU 7 47 68 29 42.6 -0.2 .
1 26 LEU 7 41 46 24 52.2 0.3 .
1 27 GLU 5 14 21 7 33.3 -0.7 .
1 28 LYS 7 22 22 9 40.9 -0.3 .
1 29 HIS 6 26 25 10 40.0 -0.3 .
1 30 ALA 3 21 17 11 64.7 1.0 .
1 31 PRO 5 10 11 6 54.5 0.4 .
1 32 LYS 7 12 10 8 80.0 1.8 >sigma
1 33 ASP 4 9 11 8 72.7 1.4 >sigma
1 34 ARG 7 7 14 4 28.6 -0.9 .
1 35 VAL 5 10 13 7 53.8 0.4 .
1 36 TYR 6 22 27 12 44.4 -0.1 .
1 37 VAL 5 31 32 16 50.0 0.2 .
1 38 SER 4 21 26 13 50.0 0.2 .
1 39 ALA 3 11 19 11 57.9 0.6 .
1 40 LYS 7 23 24 16 66.7 1.1 >sigma
1 41 SER 4 6 9 4 44.4 -0.1 .
1 42 TYR 6 4 10 3 30.0 -0.9 .
1 43 ALA 3 11 14 9 64.3 0.9 .
1 44 GLU 5 4 14 4 28.6 -0.9 .
1 45 SER 4 3 13 1 7.7 -2.0 >sigma
1 46 GLU 5 13 24 8 33.3 -0.7 .
1 47 LEU 7 34 46 24 52.2 0.3 .
1 48 PHE 7 11 24 7 29.2 -0.9 .
1 49 SER 4 7 19 5 26.3 -1.1 >sigma
1 50 ILE 6 50 60 38 63.3 0.9 .
1 51 VAL 5 42 48 29 60.4 0.7 .
1 52 GLN 7 23 30 16 53.3 0.4 .
1 53 ASP 4 24 24 14 58.3 0.6 .
1 54 VAL 5 37 59 23 39.0 -0.4 .
1 55 ALA 3 45 37 28 75.7 1.5 >sigma
1 56 GLN 7 20 17 9 52.9 0.3 .
1 57 ARG 7 20 48 13 27.1 -1.0 >sigma
1 58 LEU 7 37 56 23 41.1 -0.3 .
1 59 ASN 6 14 12 7 58.3 0.6 .
1 60 MET 6 29 29 15 51.7 0.3 .
1 61 PRO 5 17 24 8 33.3 -0.7 .
1 62 ILE 6 35 44 27 61.4 0.8 .
1 63 GLN 7 26 33 14 42.4 -0.2 .
1 64 ASP 4 25 28 13 46.4 -0.0 .
1 65 VAL 5 50 50 31 62.0 0.8 .
1 66 VAL 5 38 50 23 46.0 -0.0 .
1 67 LYS 7 34 47 23 48.9 0.1 .
1 68 ALA 3 24 21 12 57.1 0.6 .
1 69 PHE 7 27 48 14 29.2 -0.9 .
1 70 GLY 3 26 22 15 68.2 1.1 >sigma
1 71 GLN 7 24 33 16 48.5 0.1 .
1 72 PHE 7 20 25 11 44.0 -0.1 .
1 73 LEU 7 51 56 33 58.9 0.6 .
1 74 PHE 7 36 52 18 34.6 -0.6 .
1 75 ASN 6 20 21 9 42.9 -0.2 .
1 76 GLY 3 16 16 9 56.3 0.5 .
1 77 LEU 7 33 39 18 46.2 -0.0 .
1 78 ALA 3 26 24 16 66.7 1.1 >sigma
1 79 SER 4 10 14 6 42.9 -0.2 .
1 80 ARG 7 17 24 10 41.7 -0.3 .
1 81 HIS 6 25 20 14 70.0 1.2 >sigma
1 82 THR 4 21 22 12 54.5 0.4 .
1 83 ASP 4 15 14 9 64.3 0.9 .
1 84 VAL 5 41 41 24 58.5 0.6 .
1 85 VAL 5 40 47 21 44.7 -0.1 .
1 86 ASP 4 19 21 11 52.4 0.3 .
1 87 LYS 7 27 23 15 65.2 1.0 .
1 88 PHE 7 20 52 10 19.2 -1.4 >sigma
1 89 ASP 4 9 11 5 45.5 -0.1 .
1 90 ASP 4 12 17 7 41.2 -0.3 .
1 91 PHE 7 42 64 30 46.9 0.0 .
1 92 THR 4 20 24 11 45.8 -0.0 .
1 93 SER 4 5 19 5 26.3 -1.1 >sigma
1 94 LEU 7 26 57 16 28.1 -1.0 .
1 95 VAL 5 43 56 32 57.1 0.6 .
1 96 MET 6 18 20 12 60.0 0.7 .
1 97 GLY 3 16 19 8 42.1 -0.2 .
1 98 ILE 6 24 55 19 34.5 -0.6 .
1 99 HIS 6 11 19 8 42.1 -0.2 .
1 100 ASP 4 9 16 5 31.3 -0.8 .
1 101 VAL 5 30 38 19 50.0 0.2 .
1 102 ILE 6 29 49 18 36.7 -0.5 .
1 103 HIS 6 19 30 11 36.7 -0.5 .
1 104 LEU 7 27 27 13 48.1 0.1 .
1 105 GLU 5 28 31 14 45.2 -0.1 .
1 106 VAL 5 28 36 15 41.7 -0.3 .
1 107 ASN 6 14 23 10 43.5 -0.2 .
1 108 LYS 7 13 22 8 36.4 -0.5 .
1 109 LEU 7 18 19 7 36.8 -0.5 .
1 110 TYR 6 0 14 0 0.0 -2.4 >sigma
1 111 HIS 6 0 8 0 0.0 -2.4 >sigma
1 112 GLU 5 0 9 0 0.0 -2.4 >sigma
1 113 PRO 5 0 9 0 0.0 -2.4 >sigma
1 114 SER 4 0 6 0 0.0 -2.4 >sigma
1 115 LEU 7 11 25 5 20.0 -1.4 >sigma
1 116 PRO 5 0 15 0 0.0 -2.4 >sigma
1 117 HIS 6 5 9 1 11.1 -1.9 >sigma
1 118 ILE 6 0 35 0 0.0 -2.4 >sigma
1 119 ASN 6 13 15 6 40.0 -0.3 .
1 120 GLY 3 23 18 11 61.1 0.8 .
1 121 GLN 7 23 14 14 100.0 2.8 >sigma
1 122 LEU 7 21 30 13 43.3 -0.2 .
1 123 LEU 7 33 42 22 52.4 0.3 .
1 124 PRO 5 4 8 1 12.5 -1.8 >sigma
1 125 ASN 6 7 9 4 44.4 -0.1 .
1 126 ASN 6 16 15 11 73.3 1.4 >sigma
1 127 GLN 7 27 32 18 56.3 0.5 .
1 128 ILE 6 44 67 32 47.8 0.1 .
1 129 ALA 3 33 30 23 76.7 1.6 >sigma
1 130 LEU 7 45 58 29 50.0 0.2 .
1 131 ARG 7 21 22 12 54.5 0.4 .
1 132 TYR 6 13 44 10 22.7 -1.3 >sigma
1 133 SER 4 16 19 10 52.6 0.3 .
1 134 SER 4 5 14 3 21.4 -1.3 >sigma
1 135 PRO 5 3 10 3 30.0 -0.9 .
1 136 ARG 7 6 11 5 45.5 -0.1 .
1 137 ARG 7 3 12 3 25.0 -1.1 >sigma
1 138 LEU 7 4 16 2 12.5 -1.8 >sigma
1 139 CYS 4 8 18 5 27.8 -1.0 .
1 140 PHE 7 20 30 14 46.7 0.0 .
1 141 CYS 4 20 21 12 57.1 0.6 .
1 142 ALA 3 15 24 11 45.8 -0.0 .
1 143 GLU 5 37 37 24 64.9 1.0 .
1 144 GLY 3 19 23 14 60.9 0.7 .
1 145 LEU 7 42 43 21 48.8 0.1 .
1 146 LEU 7 27 57 16 28.1 -1.0 .
1 147 PHE 7 33 50 20 40.0 -0.3 .
1 148 GLY 3 16 26 12 46.2 -0.0 .
1 149 ALA 3 14 29 11 37.9 -0.5 .
1 150 ALA 3 27 36 21 58.3 0.6 .
1 151 GLN 7 11 18 6 33.3 -0.7 .
1 152 HIS 6 8 19 5 26.3 -1.1 >sigma
1 153 PHE 7 16 44 10 22.7 -1.3 >sigma
1 154 GLN 7 7 6 5 83.3 1.9 >sigma
1 155 GLN 7 32 35 21 60.0 0.7 .
1 156 LYS 7 14 21 7 33.3 -0.7 .
1 157 ILE 6 57 54 34 63.0 0.9 .
1 158 GLN 7 14 18 9 50.0 0.2 .
1 159 ILE 6 55 62 37 59.7 0.7 .
1 160 SER 4 18 11 9 81.8 1.8 >sigma
1 161 HIS 6 21 20 10 50.0 0.2 .
1 162 ASP 4 11 7 6 85.7 2.1 >sigma
1 163 THR 4 30 23 17 73.9 1.4 >sigma
1 164 CYS 4 18 16 10 62.5 0.8 .
1 165 MET 6 7 17 4 23.5 -1.2 >sigma
1 166 HIS 6 11 13 6 46.2 -0.0 .
1 167 THR 4 12 12 8 66.7 1.1 >sigma
1 168 GLY 3 7 7 4 57.1 0.6 .
1 169 ALA 3 22 19 13 68.4 1.1 >sigma
1 170 ASP 4 8 6 4 66.7 1.1 >sigma
1 171 HIS 6 15 22 11 50.0 0.2 .
1 172 CYS 4 21 23 12 52.2 0.3 .
1 173 MET 6 24 27 14 51.9 0.3 .
1 174 LEU 7 45 51 28 54.9 0.4 .
1 175 ILE 6 41 38 24 63.2 0.9 .
1 176 ILE 6 58 73 41 56.2 0.5 .
1 177 GLU 5 19 19 10 52.6 0.3 .
1 178 LEU 7 38 45 24 53.3 0.4 .
1 179 GLN 7 22 26 14 53.8 0.4 .
1 180 ASN 6 7 5 4 80.0 1.8 >sigma
1 181 ASP 4 4 6 2 33.3 -0.7 .
stop_
save_