Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431801 | 2jqv RC | 15295 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jqv
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 165
_NOE_completeness_stats.Total_atom_count 2574
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 893
_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 38.0
_NOE_completeness_stats.Constraint_unexpanded_count 1772
_NOE_completeness_stats.Constraint_count 1772
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2057
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 468
_NOE_completeness_stats.Constraint_surplus_count 106
_NOE_completeness_stats.Constraint_observed_count 1198
_NOE_completeness_stats.Constraint_expected_count 1960
_NOE_completeness_stats.Constraint_matched_count 744
_NOE_completeness_stats.Constraint_unmatched_count 454
_NOE_completeness_stats.Constraint_exp_nonobs_count 1216
_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 285 714 209 29.3 -1.0 .
medium-range 304 379 150 39.6 0.2 .
long-range 609 867 385 44.4 0.8 .
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 24 17 1 6 6 1 3 0 0 0 . 0 70.8 70.8
shell 2.00 2.50 190 95 0 10 40 30 10 4 1 0 . 0 50.0 52.3
shell 2.50 3.00 339 181 0 2 25 87 43 19 5 0 . 0 53.4 53.0
shell 3.00 3.50 525 205 0 2 15 56 79 41 11 1 . 0 39.0 46.2
shell 3.50 4.00 882 246 0 0 2 39 88 83 32 2 . 0 27.9 38.0
shell 4.00 4.50 1337 253 0 0 0 4 62 117 58 12 . 0 18.9 30.2
shell 4.50 5.00 1801 143 0 0 0 2 14 71 52 4 . 0 7.9 22.4
shell 5.00 5.50 2313 50 0 0 0 0 2 13 33 2 . 0 2.2 16.1
shell 5.50 6.00 2652 8 0 0 0 0 0 1 5 2 . 0 0.3 11.9
shell 6.00 6.50 2844 0 0 0 0 0 0 0 0 0 . 0 0.0 9.3
shell 6.50 7.00 3104 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.00 7.50 3430 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 7.50 8.00 3730 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.00 8.50 3963 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 4143 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 31277 1198 1 20 88 219 301 349 197 23 . 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 SER 4 0 3 0 0.0 -1.6 >sigma
1 2 THR 4 0 6 0 0.0 -1.6 >sigma
1 3 SER 4 0 7 0 0.0 -1.6 >sigma
1 4 SER 4 0 8 0 0.0 -1.6 >sigma
1 5 ASP 4 0 9 0 0.0 -1.6 >sigma
1 6 PRO 5 0 9 0 0.0 -1.6 >sigma
1 7 GLN 7 4 8 3 37.5 0.2 .
1 8 SER 4 10 14 6 42.9 0.5 .
1 9 HIS 6 16 30 12 40.0 0.4 .
1 10 ASN 6 27 30 17 56.7 1.2 >sigma
1 11 VAL 5 34 52 21 40.4 0.4 .
1 12 PHE 7 66 72 41 56.9 1.2 >sigma
1 13 VAL 5 8 39 4 10.3 -1.1 >sigma
1 14 TYR 6 0 22 0 0.0 -1.6 >sigma
1 15 GLY 3 0 12 0 0.0 -1.6 >sigma
1 16 SER 4 0 7 0 0.0 -1.6 >sigma
1 17 ILE 6 21 57 16 28.1 -0.2 .
1 18 LEU 7 13 43 8 18.6 -0.7 .
1 19 GLU 5 5 21 2 9.5 -1.2 >sigma
1 20 PRO 5 7 16 5 31.3 -0.1 .
1 21 ALA 3 6 18 4 22.2 -0.5 .
1 22 VAL 5 20 37 14 37.8 0.2 .
1 23 ALA 3 23 34 10 29.4 -0.2 .
1 24 ALA 3 20 23 8 34.8 0.1 .
1 25 VAL 5 20 21 12 57.1 1.2 >sigma
1 26 ILE 6 41 59 18 30.5 -0.1 .
1 27 LEU 7 24 62 16 25.8 -0.3 .
1 28 ASP 4 7 11 4 36.4 0.2 .
1 29 ARG 7 13 15 7 46.7 0.7 .
1 30 THR 4 4 15 3 20.0 -0.6 .
1 31 ALA 3 12 21 8 38.1 0.3 .
1 32 ASP 4 8 6 3 50.0 0.9 .
1 33 THR 4 23 37 14 37.8 0.2 .
1 34 VAL 5 2 32 2 6.3 -1.3 >sigma
1 35 PRO 5 22 25 13 52.0 1.0 .
1 36 ALA 3 37 32 20 62.5 1.5 >sigma
1 37 VAL 5 31 47 24 51.1 0.9 .
1 38 LEU 7 52 76 34 44.7 0.6 .
1 39 HIS 6 21 32 13 40.6 0.4 .
1 40 GLY 3 10 9 3 33.3 0.0 .
1 41 TYR 6 35 56 23 41.1 0.4 .
1 42 HIS 6 17 17 11 64.7 1.6 >sigma
1 43 ARG 7 14 29 11 37.9 0.3 .
1 44 TYR 6 24 31 18 58.1 1.3 >sigma
1 45 LYS 7 8 10 5 50.0 0.9 .
1 46 LEU 7 19 39 8 20.5 -0.6 .
1 47 LYS 7 5 10 2 20.0 -0.6 .
1 48 GLY 3 4 10 2 20.0 -0.6 .
1 49 LEU 7 6 31 2 6.5 -1.3 >sigma
1 50 PRO 5 1 14 0 0.0 -1.6 >sigma
1 51 TYR 6 0 10 0 0.0 -1.6 >sigma
1 52 PRO 5 2 22 1 4.5 -1.4 >sigma
1 53 CYS 4 18 26 9 34.6 0.1 .
1 54 ILE 6 48 70 38 54.3 1.1 >sigma
1 55 VAL 5 22 35 12 34.3 0.1 .
1 56 SER 4 0 9 0 0.0 -1.6 >sigma
1 57 SER 4 0 7 0 0.0 -1.6 >sigma
1 58 ASP 4 1 9 0 0.0 -1.6 >sigma
1 59 SER 4 1 7 1 14.3 -0.9 .
1 60 GLY 3 8 8 2 25.0 -0.4 .
1 61 LYS 7 23 36 18 50.0 0.9 .
1 62 VAL 5 44 56 30 53.6 1.0 >sigma
1 63 ASN 6 11 15 7 46.7 0.7 .
1 64 GLY 3 11 15 4 26.7 -0.3 .
1 65 LYS 7 36 55 24 43.6 0.5 .
1 66 VAL 5 36 56 19 33.9 0.1 .
1 67 ILE 6 45 61 25 41.0 0.4 .
1 68 THR 4 32 27 18 66.7 1.7 >sigma
1 69 GLY 3 12 12 7 58.3 1.3 >sigma
1 70 VAL 5 33 53 22 41.5 0.4 .
1 71 SER 4 13 21 9 42.9 0.5 .
1 72 ASP 4 12 15 8 53.3 1.0 >sigma
1 73 ALA 3 9 17 6 35.3 0.1 .
1 74 GLU 5 14 34 8 23.5 -0.5 .
1 75 LEU 7 40 58 27 46.6 0.7 .
1 76 ASN 6 12 16 8 50.0 0.9 .
1 77 ASN 6 21 27 12 44.4 0.6 .
1 78 PHE 7 51 70 36 51.4 0.9 .
1 79 ASP 4 11 16 8 50.0 0.9 .
1 80 VAL 5 10 16 6 37.5 0.2 .
1 81 ILE 6 0 18 0 0.0 -1.6 >sigma
1 82 GLU 5 0 11 0 0.0 -1.6 >sigma
1 83 GLY 3 1 14 1 7.1 -1.3 >sigma
1 84 ASN 6 4 9 3 33.3 0.0 .
1 85 ASP 4 11 19 7 36.8 0.2 .
1 86 TYR 6 27 41 15 36.6 0.2 .
1 87 GLU 5 25 27 18 66.7 1.7 >sigma
1 88 ARG 7 14 23 10 43.5 0.5 .
1 89 VAL 5 22 30 18 60.0 1.4 >sigma
1 90 THR 4 22 23 18 78.3 2.3 >sigma
1 91 VAL 5 34 50 22 44.0 0.6 .
1 92 GLU 5 30 35 20 57.1 1.2 >sigma
1 93 VAL 5 47 63 31 49.2 0.8 .
1 94 VAL 5 30 39 19 48.7 0.8 .
1 95 ARG 7 12 50 7 14.0 -0.9 .
1 96 MET 6 17 24 9 37.5 0.2 .
1 97 ASP 4 10 19 6 31.6 -0.1 .
1 98 ASN 6 13 20 8 40.0 0.4 .
1 99 SER 4 8 12 4 33.3 0.0 .
1 100 GLU 5 19 29 13 44.8 0.6 .
1 101 LYS 7 17 22 13 59.1 1.3 >sigma
1 102 VAL 5 18 35 12 34.3 0.1 .
1 103 LYS 7 30 37 21 56.8 1.2 >sigma
1 104 VAL 5 39 61 29 47.5 0.7 .
1 105 GLU 5 26 34 18 52.9 1.0 >sigma
1 106 THR 4 17 43 13 30.2 -0.1 .
1 107 TYR 6 8 26 6 23.1 -0.5 .
1 108 VAL 5 22 42 16 38.1 0.3 .
1 109 TRP 10 30 49 16 32.7 -0.0 .
1 110 VAL 5 26 28 16 57.1 1.2 >sigma
1 111 ASN 6 11 17 7 41.2 0.4 .
1 112 LYS 7 3 28 2 7.1 -1.3 >sigma
1 113 ASP 4 4 10 2 20.0 -0.6 .
1 114 ASP 4 2 9 2 22.2 -0.5 .
1 115 PRO 5 0 6 0 0.0 -1.6 >sigma
1 116 ARG 7 0 5 0 0.0 -1.6 >sigma
1 117 MET 6 4 12 2 16.7 -0.8 .
1 118 TYR 6 7 10 3 30.0 -0.1 .
1 119 GLY 3 8 8 4 50.0 0.9 .
1 120 GLU 5 1 7 1 14.3 -0.9 .
1 121 TRP 10 3 8 1 12.5 -1.0 >sigma
1 122 ASP 4 10 16 6 37.5 0.2 .
1 123 PHE 7 7 11 5 45.5 0.6 .
1 124 GLU 5 12 20 10 50.0 0.9 .
1 125 GLU 5 18 24 13 54.2 1.1 >sigma
1 126 TRP 10 16 18 10 55.6 1.1 >sigma
1 127 ARG 7 7 17 5 29.4 -0.2 .
1 128 VAL 5 13 19 8 42.1 0.5 .
1 129 VAL 5 13 22 9 40.9 0.4 .
1 130 HIS 6 19 20 12 60.0 1.4 >sigma
1 131 ALA 3 17 14 9 64.3 1.6 >sigma
1 132 GLU 5 17 17 8 47.1 0.7 .
1 133 LYS 7 22 18 10 55.6 1.1 >sigma
1 134 PHE 7 22 20 12 60.0 1.4 >sigma
1 135 VAL 5 18 23 9 39.1 0.3 .
1 136 GLU 5 18 21 10 47.6 0.7 .
1 137 THR 4 16 19 11 57.9 1.2 >sigma
1 138 PHE 7 20 17 10 58.8 1.3 >sigma
1 139 ARG 7 26 24 13 54.2 1.1 >sigma
1 140 LYS 7 13 20 7 35.0 0.1 .
1 141 MET 6 18 20 10 50.0 0.9 .
1 142 LEU 7 15 17 7 41.2 0.4 .
1 143 GLU 5 9 17 5 29.4 -0.2 .
1 144 TRP 10 18 15 10 66.7 1.7 >sigma
1 145 ASN 6 9 12 4 33.3 0.0 .
1 146 LYS 7 4 11 2 18.2 -0.7 .
1 147 ASN 6 4 14 2 14.3 -0.9 .
1 148 PRO 5 2 9 1 11.1 -1.1 >sigma
1 149 ASN 6 1 10 0 0.0 -1.6 >sigma
1 150 GLY 3 1 9 0 0.0 -1.6 >sigma
1 151 LYS 7 6 13 3 23.1 -0.5 .
1 152 SER 4 10 16 8 50.0 0.9 .
1 153 MET 6 3 11 2 18.2 -0.7 .
1 154 GLU 5 9 15 4 26.7 -0.3 .
1 155 GLU 5 15 21 10 47.6 0.7 .
1 156 ALA 3 11 18 7 38.9 0.3 .
1 157 VAL 5 10 15 6 40.0 0.4 .
1 158 GLY 3 1 8 1 12.5 -1.0 >sigma
1 159 SER 4 0 7 0 0.0 -1.6 >sigma
1 160 LEU 7 2 10 2 20.0 -0.6 .
1 161 LEU 7 4 10 2 20.0 -0.6 .
1 162 SER 4 0 8 0 0.0 -1.6 >sigma
1 163 SER 4 2 8 0 0.0 -1.6 >sigma
1 164 GLY 3 0 7 0 0.0 -1.6 >sigma
1 165 ASP 4 0 3 0 0.0 -1.6 >sigma
stop_
save_