Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445614 | 2kk0 RC | 16348 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kk0
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 145
_NOE_completeness_stats.Total_atom_count 2407
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 845
_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 66.5
_NOE_completeness_stats.Constraint_unexpanded_count 4481
_NOE_completeness_stats.Constraint_count 4481
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2427
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 101
_NOE_completeness_stats.Constraint_intraresidue_count 842
_NOE_completeness_stats.Constraint_surplus_count 361
_NOE_completeness_stats.Constraint_observed_count 3177
_NOE_completeness_stats.Constraint_expected_count 2174
_NOE_completeness_stats.Constraint_matched_count 1446
_NOE_completeness_stats.Constraint_unmatched_count 1731
_NOE_completeness_stats.Constraint_exp_nonobs_count 728
_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 921 728 456 62.6 -0.9 .
medium-range 1101 612 434 70.9 0.9 .
long-range 1155 834 556 66.7 -0.0 .
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 21 19 0 1 7 5 3 1 1 1 . 0 90.5 90.5
shell 2.00 2.50 196 166 0 3 26 48 47 21 7 8 . 6 84.7 85.3
shell 2.50 3.00 460 386 0 1 16 107 115 70 34 18 . 25 83.9 84.3
shell 3.00 3.50 553 373 0 0 6 33 95 88 54 38 . 59 67.5 76.7
shell 3.50 4.00 944 502 0 0 0 12 55 154 112 73 . 96 53.2 66.5
shell 4.00 4.50 1309 559 0 0 0 1 10 94 175 118 . 161 42.7 57.6
shell 4.50 5.00 1956 508 0 0 0 0 0 11 103 174 . 220 26.0 46.2
shell 5.00 5.50 2332 318 0 0 0 0 0 0 10 64 . 244 13.6 36.4
shell 5.50 6.00 2761 184 0 0 0 0 0 0 1 7 . 176 6.7 28.6
shell 6.00 6.50 3013 101 0 0 0 0 0 0 0 0 . 101 3.4 23.0
shell 6.50 7.00 3374 42 0 0 0 0 0 0 0 0 . 42 1.2 18.7
shell 7.00 7.50 3629 16 0 0 0 0 0 0 0 0 . 16 0.4 15.4
shell 7.50 8.00 3995 3 0 0 0 0 0 0 0 0 . 3 0.1 12.9
shell 8.00 8.50 4412 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0
shell 8.50 9.00 4642 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5
sums . . 33597 3177 0 5 55 206 325 439 497 501 . 1,149 . .
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 -2.5 >sigma
1 2 GLY 3 0 7 0 0.0 -2.5 >sigma
1 3 HIS 6 0 6 0 0.0 -2.5 >sigma
1 4 HIS 6 0 5 0 0.0 -2.5 >sigma
1 5 HIS 6 0 6 0 0.0 -2.5 >sigma
1 6 HIS 6 0 8 0 0.0 -2.5 >sigma
1 7 HIS 6 0 7 0 0.0 -2.5 >sigma
1 8 HIS 6 0 7 0 0.0 -2.5 >sigma
1 9 SER 4 0 7 0 0.0 -2.5 >sigma
1 10 HIS 6 3 6 2 33.3 -1.2 >sigma
1 11 MET 6 16 13 9 69.2 0.3 .
1 12 PRO 5 23 10 10 100.0 1.6 >sigma
1 13 ASP 4 20 14 8 57.1 -0.2 .
1 14 HIS 6 6 7 3 42.9 -0.8 .
1 15 GLY 3 16 12 6 50.0 -0.5 .
1 16 ASP 4 6 6 4 66.7 0.2 .
1 17 TRP 10 23 11 7 63.6 0.1 .
1 18 THR 4 2 9 1 11.1 -2.1 >sigma
1 19 TYR 6 0 9 0 0.0 -2.5 >sigma
1 20 GLU 5 0 10 0 0.0 -2.5 >sigma
1 21 GLU 5 0 10 0 0.0 -2.5 >sigma
1 22 GLN 7 7 9 0 0.0 -2.5 >sigma
1 23 PHE 7 21 32 9 28.1 -1.4 >sigma
1 24 LYS 7 16 20 7 35.0 -1.1 >sigma
1 25 GLN 7 31 35 16 45.7 -0.6 .
1 26 LEU 7 74 61 37 60.7 -0.0 .
1 27 TYR 6 60 52 29 55.8 -0.2 .
1 28 GLU 5 27 21 13 61.9 0.0 .
1 29 LEU 7 69 46 28 60.9 -0.0 .
1 30 ASP 4 18 18 8 44.4 -0.7 .
1 31 GLY 3 6 11 4 36.4 -1.0 >sigma
1 32 ASP 4 27 23 12 52.2 -0.4 .
1 33 PRO 5 28 13 12 92.3 1.3 >sigma
1 34 LYS 7 28 16 12 75.0 0.6 .
1 35 ARG 7 49 61 19 31.1 -1.2 >sigma
1 36 LYS 7 62 37 25 67.6 0.3 .
1 37 GLU 5 31 19 15 78.9 0.7 .
1 38 PHE 7 67 53 31 58.5 -0.1 .
1 39 LEU 7 95 66 50 75.8 0.6 .
1 40 ASP 4 31 18 13 72.2 0.4 .
1 41 ASP 4 21 17 14 82.4 0.9 .
1 42 LEU 7 84 60 40 66.7 0.2 .
1 43 PHE 7 70 44 31 70.5 0.4 .
1 44 SER 4 39 20 12 60.0 -0.1 .
1 45 PHE 7 57 44 32 72.7 0.5 .
1 46 MET 6 73 46 31 67.4 0.2 .
1 47 GLN 7 50 34 25 73.5 0.5 .
1 48 LYS 7 33 22 14 63.6 0.1 .
1 49 ARG 7 46 31 18 58.1 -0.1 .
1 50 GLY 3 18 10 6 60.0 -0.1 .
1 51 THR 4 41 19 14 73.7 0.5 .
1 52 PRO 5 34 23 15 65.2 0.2 .
1 53 VAL 5 50 35 25 71.4 0.4 .
1 54 ASN 6 4 9 2 22.2 -1.6 >sigma
1 55 ARG 7 8 13 5 38.5 -0.9 .
1 56 ILE 6 46 43 24 55.8 -0.2 .
1 57 PRO 5 31 33 17 51.5 -0.4 .
1 58 ILE 6 58 35 23 65.7 0.2 .
1 59 MET 6 72 45 39 86.7 1.0 >sigma
1 60 ALA 3 36 20 18 90.0 1.2 >sigma
1 61 LYS 7 37 21 15 71.4 0.4 .
1 62 GLN 7 30 20 11 55.0 -0.3 .
1 63 VAL 5 61 43 25 58.1 -0.1 .
1 64 LEU 7 82 61 39 63.9 0.1 .
1 65 ASP 4 55 26 22 84.6 1.0 .
1 66 LEU 7 100 61 46 75.4 0.6 .
1 67 PHE 7 76 53 34 64.2 0.1 .
1 68 MET 6 62 38 28 73.7 0.5 .
1 69 LEU 7 104 75 50 66.7 0.2 .
1 70 TYR 6 61 61 34 55.7 -0.2 .
1 71 VAL 5 73 31 27 87.1 1.1 >sigma
1 72 LEU 7 73 52 36 69.2 0.3 .
1 73 VAL 5 107 56 46 82.1 0.9 .
1 74 THR 4 45 32 24 75.0 0.6 .
1 75 GLU 5 45 18 15 83.3 0.9 .
1 76 LYS 7 64 48 31 64.6 0.1 .
1 77 GLY 3 28 15 12 80.0 0.8 .
1 78 GLY 3 22 23 13 56.5 -0.2 .
1 79 LEU 7 74 68 41 60.3 -0.0 .
1 80 VAL 5 85 58 46 79.3 0.7 .
1 81 GLU 5 49 27 22 81.5 0.8 .
1 82 VAL 5 118 62 56 90.3 1.2 >sigma
1 83 ILE 6 108 67 52 77.6 0.7 .
1 84 ASN 6 52 23 20 87.0 1.0 >sigma
1 85 LYS 7 50 29 23 79.3 0.7 .
1 86 LYS 7 41 24 16 66.7 0.2 .
1 87 LEU 7 91 61 46 75.4 0.6 .
1 88 TRP 10 131 67 57 85.1 1.0 .
1 89 ARG 7 15 15 7 46.7 -0.6 .
1 90 GLU 5 41 35 24 68.6 0.3 .
1 91 ILE 6 114 75 56 74.7 0.5 .
1 92 THR 4 77 40 33 82.5 0.9 .
1 93 LYS 7 46 19 15 78.9 0.7 .
1 94 GLY 3 34 16 11 68.8 0.3 .
1 95 LEU 7 81 61 33 54.1 -0.3 .
1 96 ASN 6 41 11 11 100.0 1.6 >sigma
1 97 LEU 7 82 57 37 64.9 0.1 .
1 98 PRO 5 37 21 19 90.5 1.2 >sigma
1 99 THR 4 23 13 9 69.2 0.3 .
1 100 SER 4 18 12 7 58.3 -0.1 .
1 101 ILE 6 72 39 31 79.5 0.7 .
1 102 THR 4 16 9 5 55.6 -0.2 .
1 103 SER 4 23 15 10 66.7 0.2 .
1 104 ALA 3 40 25 21 84.0 0.9 .
1 105 ALA 3 44 21 18 85.7 1.0 .
1 106 PHE 7 38 24 18 75.0 0.6 .
1 107 THR 4 52 26 23 88.5 1.1 >sigma
1 108 LEU 7 79 62 43 69.4 0.3 .
1 109 ARG 7 77 52 34 65.4 0.2 .
1 110 THR 4 42 28 22 78.6 0.7 .
1 111 GLN 7 42 47 27 57.4 -0.2 .
1 112 TYR 6 89 71 47 66.2 0.2 .
1 113 MET 6 66 45 35 77.8 0.7 .
1 114 LYS 7 38 30 19 63.3 0.1 .
1 115 TYR 6 82 51 40 78.4 0.7 .
1 116 LEU 7 101 69 41 59.4 -0.1 .
1 117 TYR 6 48 45 21 46.7 -0.6 .
1 118 PRO 5 31 37 18 48.6 -0.5 .
1 119 TYR 6 60 57 36 63.2 0.1 .
1 120 GLU 5 30 39 17 43.6 -0.7 .
1 121 CYS 4 18 17 13 76.5 0.6 .
1 122 GLU 5 31 26 22 84.6 1.0 .
1 123 LYS 7 32 28 19 67.9 0.3 .
1 124 ARG 7 36 29 19 65.5 0.2 .
1 125 GLY 3 14 10 6 60.0 -0.1 .
1 126 LEU 7 50 39 29 74.4 0.5 .
1 127 SER 4 24 23 12 52.2 -0.4 .
1 128 ASN 6 42 21 17 81.0 0.8 .
1 129 PRO 5 36 17 15 88.2 1.1 >sigma
1 130 ASN 6 35 17 12 70.6 0.4 .
1 131 GLU 5 63 30 22 73.3 0.5 .
1 132 LEU 7 105 61 46 75.4 0.6 .
1 133 GLN 7 68 26 20 76.9 0.6 .
1 134 ALA 3 42 17 13 76.5 0.6 .
1 135 ALA 3 65 27 24 88.9 1.1 >sigma
1 136 ILE 6 100 53 39 73.6 0.5 .
1 137 ASP 4 51 21 16 76.2 0.6 .
1 138 SER 4 45 16 13 81.3 0.8 .
1 139 ASN 6 56 27 19 70.4 0.4 .
1 140 ARG 7 34 19 13 68.4 0.3 .
1 141 ARG 7 16 15 10 66.7 0.2 .
1 142 GLU 5 18 14 9 64.3 0.1 .
1 143 GLY 3 17 7 6 85.7 1.0 .
1 144 ARG 7 15 8 5 62.5 0.0 .
1 145 ARG 7 5 5 3 60.0 -0.1 .
stop_
save_