Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485349 | 2k2e RC | 15702 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k2e
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2367
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 819
_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 6.9
_NOE_completeness_stats.Constraint_unexpanded_count 435
_NOE_completeness_stats.Constraint_count 435
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1692
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 55
_NOE_completeness_stats.Constraint_intraresidue_count 36
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 342
_NOE_completeness_stats.Constraint_expected_count 1691
_NOE_completeness_stats.Constraint_matched_count 117
_NOE_completeness_stats.Constraint_unmatched_count 225
_NOE_completeness_stats.Constraint_exp_nonobs_count 1574
_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 132 622 106 17.0 1.0 >sigma
medium-range 97 314 11 3.5 -0.3 .
long-range 113 755 0 0.0 -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 16 1 0 0 1 0 0 0 0 0 . 0 6.3 6.3
shell 2.00 2.50 175 26 0 9 1 9 1 0 4 2 . 0 14.9 14.1
shell 2.50 3.00 350 32 0 1 7 6 0 1 13 4 . 0 9.1 10.9
shell 3.00 3.50 452 30 0 5 4 7 1 1 11 1 . 0 6.6 9.0
shell 3.50 4.00 698 28 0 3 3 3 1 0 15 3 . 0 4.0 6.9
shell 4.00 4.50 1222 27 0 0 3 1 0 0 13 10 . 0 2.2 4.9
shell 4.50 5.00 1689 9 0 0 0 0 0 0 2 7 . 0 0.5 3.3
shell 5.00 5.50 2011 13 0 0 0 0 0 0 4 9 . 0 0.6 2.5
shell 5.50 6.00 2304 2 0 0 0 0 0 0 1 1 . 0 0.1 1.9
shell 6.00 6.50 2636 6 0 0 0 0 0 0 2 4 . 0 0.2 1.5
shell 6.50 7.00 2798 11 0 0 0 0 0 0 4 7 . 0 0.4 1.3
shell 7.00 7.50 3097 6 0 0 0 0 0 0 4 2 . 0 0.2 1.1
shell 7.50 8.00 3345 7 0 0 0 0 0 0 4 3 . 0 0.2 1.0
shell 8.00 8.50 3749 7 0 0 0 0 0 0 2 5 . 0 0.2 0.8
shell 8.50 9.00 3949 10 0 0 0 0 0 0 6 4 . 0 0.3 0.8
sums . . 28491 215 0 18 19 26 3 2 85 62 . 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 MET 6 0 3 0 0.0 -0.8 .
1 2 LYS 7 0 8 0 0.0 -0.8 .
1 3 LEU 7 0 8 0 0.0 -0.8 .
1 4 HIS 6 0 7 0 0.0 -0.8 .
1 5 THR 4 0 8 0 0.0 -0.8 .
1 6 ASP 4 0 9 0 0.0 -0.8 .
1 7 PRO 5 0 7 0 0.0 -0.8 .
1 8 ALA 3 0 5 0 0.0 -0.8 .
1 9 THR 4 0 6 0 0.0 -0.8 .
1 10 ALA 3 0 6 0 0.0 -0.8 .
1 11 LEU 7 0 16 0 0.0 -0.8 .
1 12 ASN 6 0 20 0 0.0 -0.8 .
1 13 THR 4 0 13 0 0.0 -0.8 .
1 14 VAL 5 0 36 0 0.0 -0.8 .
1 15 THR 4 0 15 0 0.0 -0.8 .
1 16 ALA 3 0 16 0 0.0 -0.8 .
1 17 TYR 6 0 25 0 0.0 -0.8 .
1 18 GLY 3 0 8 0 0.0 -0.8 .
1 19 ASP 4 0 9 0 0.0 -0.8 .
1 20 GLY 3 0 8 0 0.0 -0.8 .
1 21 TYR 6 0 27 0 0.0 -0.8 .
1 22 ILE 6 0 52 0 0.0 -0.8 .
1 23 GLU 5 0 31 0 0.0 -0.8 .
1 24 VAL 5 0 47 0 0.0 -0.8 .
1 25 ASN 6 0 14 0 0.0 -0.8 .
1 26 GLN 7 0 14 0 0.0 -0.8 .
1 27 VAL 5 0 21 0 0.0 -0.8 .
1 28 ARG 7 0 20 0 0.0 -0.8 .
1 29 PHE 7 0 46 0 0.0 -0.8 .
1 30 SER 4 0 8 0 0.0 -0.8 .
1 31 HIS 6 7 14 3 21.4 0.9 .
1 32 ALA 3 6 29 4 13.8 0.3 .
1 33 ILE 6 7 52 4 7.7 -0.2 .
1 34 ALA 3 5 26 4 15.4 0.4 .
1 35 PHE 7 5 59 1 1.7 -0.7 .
1 36 ALA 3 4 25 0 0.0 -0.8 .
1 37 PRO 5 4 29 1 3.4 -0.5 .
1 38 GLU 5 2 7 2 28.6 1.5 >sigma
1 39 GLY 3 1 6 1 16.7 0.5 .
1 40 PRO 5 0 7 0 0.0 -0.8 .
1 41 VAL 5 2 29 0 0.0 -0.8 .
1 42 ALA 3 2 11 1 9.1 -0.1 .
1 43 SER 4 9 8 4 50.0 3.2 >sigma
1 44 TRP 10 7 61 3 4.9 -0.4 .
1 45 PRO 5 0 10 0 0.0 -0.8 .
1 46 VAL 5 0 47 0 0.0 -0.8 .
1 47 GLN 7 3 12 1 8.3 -0.1 .
1 48 ARG 7 5 21 1 4.8 -0.4 .
1 49 PRO 5 7 36 3 8.3 -0.1 .
1 50 ALA 3 4 15 3 20.0 0.8 .
1 51 ASP 4 7 19 5 26.3 1.3 >sigma
1 52 ILE 6 10 52 4 7.7 -0.2 .
1 53 THR 4 13 19 4 21.1 0.9 .
1 54 ALA 3 6 24 4 16.7 0.5 .
1 55 SER 4 7 15 3 20.0 0.8 .
1 56 LEU 7 6 44 2 4.5 -0.4 .
1 57 LEU 7 6 54 0 0.0 -0.8 .
1 58 GLN 7 9 37 4 10.8 0.1 .
1 59 GLN 7 5 22 4 18.2 0.7 .
1 60 ALA 3 2 26 2 7.7 -0.2 .
1 61 ALA 3 5 33 3 9.1 -0.1 .
1 62 GLY 3 6 9 2 22.2 1.0 .
1 63 LEU 7 4 27 1 3.7 -0.5 .
1 64 ALA 3 4 9 0 0.0 -0.8 .
1 65 GLU 5 1 8 1 12.5 0.2 .
1 66 VAL 5 14 10 4 40.0 2.4 >sigma
1 67 VAL 5 4 10 4 40.0 2.4 >sigma
1 68 ARG 7 5 9 1 11.1 0.1 .
1 69 ASP 4 6 8 0 0.0 -0.8 .
1 70 PRO 5 2 8 0 0.0 -0.8 .
1 71 LEU 7 5 7 1 14.3 0.3 .
1 72 ALA 3 5 8 2 25.0 1.2 >sigma
1 73 PHE 7 4 7 1 14.3 0.3 .
1 74 LEU 7 8 8 1 12.5 0.2 .
1 75 ASP 4 7 8 4 50.0 3.2 >sigma
1 76 GLU 5 7 10 3 30.0 1.6 >sigma
1 77 PRO 5 8 10 0 0.0 -0.8 .
1 78 GLU 5 8 9 2 22.2 1.0 .
1 79 ALA 3 7 8 4 50.0 3.2 >sigma
1 80 GLY 3 3 6 3 50.0 3.2 >sigma
1 81 ALA 3 12 6 1 16.7 0.5 .
1 82 GLY 3 2 6 1 16.7 0.5 .
1 83 ALA 3 6 7 3 42.9 2.6 >sigma
1 84 ARG 7 3 9 2 22.2 1.0 .
1 85 PRO 5 0 9 0 0.0 -0.8 .
1 86 ALA 3 0 8 0 0.0 -0.8 .
1 87 ASN 6 0 8 0 0.0 -0.8 .
1 88 ALA 3 0 15 0 0.0 -0.8 .
1 89 PRO 5 0 34 0 0.0 -0.8 .
1 90 GLU 5 0 19 0 0.0 -0.8 .
1 91 VAL 5 0 41 0 0.0 -0.8 .
1 92 LEU 7 0 61 0 0.0 -0.8 .
1 93 LEU 7 0 63 0 0.0 -0.8 .
1 94 VAL 5 0 48 0 0.0 -0.8 .
1 95 GLY 3 0 23 0 0.0 -0.8 .
1 96 THR 4 0 31 0 0.0 -0.8 .
1 97 GLY 3 0 13 0 0.0 -0.8 .
1 98 ARG 7 0 12 0 0.0 -0.8 .
1 99 ARG 7 0 11 0 0.0 -0.8 .
1 100 GLN 7 0 9 0 0.0 -0.8 .
1 101 HIS 6 0 13 0 0.0 -0.8 .
1 102 LEU 7 0 6 0 0.0 -0.8 .
1 103 LEU 7 0 36 0 0.0 -0.8 .
1 104 GLY 3 0 14 0 0.0 -0.8 .
1 105 PRO 5 0 11 0 0.0 -0.8 .
1 106 GLU 5 2 17 1 5.9 -0.3 .
1 107 GLN 7 3 35 3 8.6 -0.1 .
1 108 VAL 5 10 42 2 4.8 -0.4 .
1 109 ARG 7 7 22 0 0.0 -0.8 .
1 110 PRO 5 1 31 1 3.2 -0.5 .
1 111 LEU 7 5 67 2 3.0 -0.6 .
1 112 LEU 7 22 28 3 10.7 0.1 .
1 113 ALA 3 7 13 4 30.8 1.7 >sigma
1 114 MET 6 14 28 3 10.7 0.1 .
1 115 GLY 3 4 11 1 9.1 -0.1 .
1 116 VAL 5 13 46 0 0.0 -0.8 .
1 117 GLY 3 3 11 0 0.0 -0.8 .
1 118 VAL 5 4 50 0 0.0 -0.8 .
1 119 GLU 5 7 22 2 9.1 -0.1 .
1 120 ALA 3 5 21 3 14.3 0.3 .
1 121 MET 6 9 32 2 6.3 -0.3 .
1 122 ASP 4 3 17 2 11.8 0.1 .
1 123 THR 4 5 27 2 7.4 -0.2 .
1 124 GLN 7 1 16 1 6.3 -0.3 .
1 125 ALA 3 5 23 2 8.7 -0.1 .
1 126 ALA 3 5 36 4 11.1 0.1 .
1 127 ALA 3 5 29 3 10.3 0.0 .
1 128 ARG 7 9 19 4 21.1 0.9 .
1 129 THR 4 8 28 5 17.9 0.6 .
1 130 TYR 6 9 60 3 5.0 -0.4 .
1 131 ASN 6 14 19 5 26.3 1.3 >sigma
1 132 ILE 6 8 27 5 18.5 0.7 .
1 133 LEU 7 8 53 5 9.4 -0.0 .
1 134 MET 6 17 38 6 15.8 0.5 .
1 135 ALA 3 3 16 2 12.5 0.2 .
1 136 GLU 5 20 18 3 16.7 0.5 .
1 137 GLY 3 6 10 3 30.0 1.6 >sigma
1 138 ARG 7 12 21 4 19.0 0.7 .
1 139 ARG 7 11 16 3 18.8 0.7 .
1 140 VAL 5 13 47 2 4.3 -0.5 .
1 141 VAL 5 11 50 3 6.0 -0.3 .
1 142 VAL 5 5 54 3 5.6 -0.4 .
1 143 ALA 3 5 30 1 3.3 -0.5 .
1 144 LEU 7 7 53 1 1.9 -0.6 .
1 145 LEU 7 9 40 1 2.5 -0.6 .
1 146 PRO 5 8 24 0 0.0 -0.8 .
1 147 ASP 4 6 7 1 14.3 0.3 .
1 148 GLY 3 3 7 2 28.6 1.5 >sigma
1 149 ASP 4 5 7 2 28.6 1.5 >sigma
1 150 SER 4 8 8 3 37.5 2.2 >sigma
1 151 LEU 7 6 8 3 37.5 2.2 >sigma
1 152 GLU 5 8 7 2 28.6 1.5 >sigma
1 153 HIS 6 10 5 1 20.0 0.8 .
1 154 HIS 6 8 6 1 16.7 0.5 .
1 155 HIS 6 6 7 1 14.3 0.3 .
1 156 HIS 6 8 7 2 28.6 1.5 >sigma
1 157 HIS 6 4 8 3 37.5 2.2 >sigma
1 158 HIS 6 2 4 1 25.0 1.2 >sigma
stop_
save_