Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
492841 | 2kc5 RC | 16061 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kc5
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 162
_NOE_completeness_stats.Total_atom_count 2499
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 879
_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 48.6
_NOE_completeness_stats.Constraint_unexpanded_count 2023
_NOE_completeness_stats.Constraint_count 3374
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2103
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 70
_NOE_completeness_stats.Constraint_intraresidue_count 139
_NOE_completeness_stats.Constraint_surplus_count 531
_NOE_completeness_stats.Constraint_observed_count 2634
_NOE_completeness_stats.Constraint_expected_count 1819
_NOE_completeness_stats.Constraint_matched_count 884
_NOE_completeness_stats.Constraint_unmatched_count 1750
_NOE_completeness_stats.Constraint_exp_nonobs_count 935
_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 752 627 364 58.1 0.9 .
medium-range 581 291 144 49.5 -0.0 .
long-range 1301 901 376 41.7 -0.9 .
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 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 187 144 0 0 0 42 24 15 16 12 . 35 77.0 77.0
shell 2.50 3.00 369 221 0 0 0 9 34 29 32 18 . 99 59.9 65.6
shell 3.00 3.50 453 212 0 0 0 0 8 19 35 27 . 123 46.8 57.2
shell 3.50 4.00 810 307 0 0 0 0 4 15 35 30 . 223 37.9 48.6
shell 4.00 4.50 1289 396 0 0 0 0 0 10 22 30 . 334 30.7 41.2
shell 4.50 5.00 1778 338 0 0 0 0 1 3 10 24 . 300 19.0 33.1
shell 5.00 5.50 2251 274 0 0 0 1 3 3 2 7 . 258 12.2 26.5
shell 5.50 6.00 2640 159 0 0 0 0 1 1 2 1 . 154 6.0 21.0
shell 6.00 6.50 2930 94 0 0 0 1 1 1 1 3 . 87 3.2 16.9
shell 6.50 7.00 3117 63 0 0 0 0 1 2 0 2 . 58 2.0 14.0
shell 7.00 7.50 3330 33 0 0 0 0 0 1 0 2 . 30 1.0 11.7
shell 7.50 8.00 3728 26 0 0 0 0 0 1 0 0 . 25 0.7 9.9
shell 8.00 8.50 3978 14 0 0 0 0 1 0 0 0 . 13 0.4 8.5
shell 8.50 9.00 4427 7 0 0 0 0 0 0 0 0 . 7 0.2 7.3
sums . . 31287 2288 0 0 0 53 78 100 155 156 . 1,746 . .
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 THR 4 0 8 0 0.0 -2.4 >sigma
1 3 GLU 5 15 14 5 35.7 -0.6 .
1 4 GLU 5 35 19 9 47.4 -0.0 .
1 5 ILE 6 52 34 17 50.0 0.1 .
1 6 ALA 3 22 9 5 55.6 0.4 .
1 7 GLY 3 17 13 7 53.8 0.3 .
1 8 PHE 7 29 21 6 28.6 -1.0 .
1 9 GLN 7 21 14 7 50.0 0.1 .
1 10 THR 4 21 13 9 69.2 1.1 >sigma
1 11 SER 4 16 19 5 26.3 -1.1 >sigma
1 12 PRO 5 39 32 8 25.0 -1.2 >sigma
1 13 LYS 7 49 32 14 43.8 -0.2 .
1 14 ALA 3 34 14 12 85.7 1.9 >sigma
1 15 GLN 7 54 31 20 64.5 0.8 .
1 16 VAL 5 60 49 27 55.1 0.3 .
1 17 GLN 7 77 36 27 75.0 1.3 >sigma
1 18 ALA 3 37 18 13 72.2 1.2 >sigma
1 19 ALA 3 49 24 15 62.5 0.7 .
1 20 PHE 7 66 61 32 52.5 0.2 .
1 21 GLU 5 55 28 15 53.6 0.3 .
1 22 GLU 5 36 22 12 54.5 0.3 .
1 23 ILE 6 52 42 22 52.4 0.2 .
1 24 ALA 3 52 30 21 70.0 1.1 >sigma
1 25 ARG 7 32 15 11 73.3 1.3 >sigma
1 26 ARG 7 24 20 10 50.0 0.1 .
1 27 SER 4 11 9 3 33.3 -0.8 .
1 28 MET 6 21 8 2 25.0 -1.2 >sigma
1 29 HIS 6 8 9 1 11.1 -1.9 >sigma
1 30 ASP 4 9 8 3 37.5 -0.5 .
1 31 LEU 7 9 5 2 40.0 -0.4 .
1 32 SER 4 9 8 2 25.0 -1.2 >sigma
1 33 PHE 7 4 6 0 0.0 -2.4 >sigma
1 34 LEU 7 11 7 1 14.3 -1.7 >sigma
1 35 HIS 6 5 9 0 0.0 -2.4 >sigma
1 36 PRO 5 23 23 6 26.1 -1.1 >sigma
1 37 SER 4 11 7 4 57.1 0.4 .
1 38 MET 6 47 28 12 42.9 -0.3 .
1 39 PRO 5 35 18 10 55.6 0.4 .
1 40 VAL 5 63 43 19 44.2 -0.2 .
1 41 TYR 6 47 36 20 55.6 0.4 .
1 42 VAL 5 57 47 24 51.1 0.1 .
1 43 SER 4 36 26 13 50.0 0.1 .
1 44 ASP 4 23 20 6 30.0 -0.9 .
1 45 PHE 7 30 35 9 25.7 -1.1 >sigma
1 46 THR 4 21 18 12 66.7 0.9 .
1 47 LEU 7 31 34 11 32.4 -0.8 .
1 48 PHE 7 56 30 18 60.0 0.6 .
1 49 GLU 5 43 15 10 66.7 0.9 .
1 50 GLY 3 16 11 6 54.5 0.3 .
1 51 GLN 7 35 29 11 37.9 -0.5 .
1 52 TRP 10 36 49 15 30.6 -0.9 .
1 53 THR 4 49 28 19 67.9 1.0 .
1 54 GLY 3 20 19 11 57.9 0.5 .
1 55 CYS 4 33 32 18 56.3 0.4 .
1 56 VAL 5 64 52 32 61.5 0.7 .
1 57 ILE 6 60 63 26 41.3 -0.4 .
1 58 THR 4 37 42 19 45.2 -0.2 .
1 59 PRO 5 30 32 12 37.5 -0.5 .
1 60 TRP 10 30 41 11 26.8 -1.1 >sigma
1 61 MET 6 47 31 17 54.8 0.3 .
1 62 LEU 7 72 68 23 33.8 -0.7 .
1 63 SER 4 45 25 19 76.0 1.4 >sigma
1 64 ALA 3 39 32 17 53.1 0.2 .
1 65 VAL 5 52 50 21 42.0 -0.3 .
1 66 ILE 6 73 55 29 52.7 0.2 .
1 67 PHE 7 27 49 8 16.3 -1.6 >sigma
1 68 PRO 5 11 32 3 9.4 -2.0 >sigma
1 69 GLY 3 12 19 7 36.8 -0.6 .
1 70 PRO 5 13 24 6 25.0 -1.2 >sigma
1 71 ASP 4 15 8 3 37.5 -0.5 .
1 72 GLN 7 35 14 7 50.0 0.1 .
1 73 LEU 7 36 17 14 82.4 1.7 >sigma
1 74 TRP 10 34 29 13 44.8 -0.2 .
1 75 PRO 5 13 14 4 28.6 -1.0 .
1 76 LEU 7 45 28 15 53.6 0.3 .
1 77 ARG 7 33 25 8 32.0 -0.8 .
1 78 LYS 7 41 15 10 66.7 0.9 .
1 79 VAL 5 60 30 20 66.7 0.9 .
1 80 SER 4 28 15 11 73.3 1.3 >sigma
1 81 GLU 5 52 18 14 77.8 1.5 >sigma
1 82 LYS 7 56 23 16 69.6 1.1 >sigma
1 83 ILE 6 66 33 16 48.5 0.0 .
1 84 GLY 3 21 12 7 58.3 0.5 .
1 85 LEU 7 72 38 23 60.5 0.6 .
1 86 GLN 7 41 22 11 50.0 0.1 .
1 87 LEU 7 59 54 22 40.7 -0.4 .
1 88 PRO 5 23 15 5 33.3 -0.8 .
1 89 TYR 6 34 31 13 41.9 -0.3 .
1 90 GLY 3 21 12 7 58.3 0.5 .
1 91 THR 4 27 19 9 47.4 -0.0 .
1 92 MET 6 48 28 15 53.6 0.3 .
1 93 THR 4 37 25 14 56.0 0.4 .
1 94 PHE 7 60 69 33 47.8 -0.0 .
1 95 THR 4 52 19 18 94.7 2.3 >sigma
1 96 VAL 5 83 45 29 64.4 0.8 .
1 97 GLY 3 24 13 7 53.8 0.3 .
1 98 GLU 5 40 25 18 72.0 1.2 >sigma
1 99 LEU 7 64 45 23 51.1 0.1 .
1 100 ASP 4 26 9 7 77.8 1.5 >sigma
1 101 GLY 3 11 5 4 80.0 1.6 >sigma
1 102 VAL 5 48 38 22 57.9 0.5 .
1 103 SER 4 30 13 7 53.8 0.3 .
1 104 GLN 7 64 35 29 82.9 1.7 >sigma
1 105 TYR 6 44 48 20 41.7 -0.3 .
1 106 LEU 7 66 54 17 31.5 -0.8 .
1 107 SER 4 27 18 13 72.2 1.2 >sigma
1 108 CYS 4 27 23 12 52.2 0.2 .
1 109 SER 4 19 8 6 75.0 1.3 >sigma
1 110 LEU 7 33 39 14 35.9 -0.6 .
1 111 MET 6 34 26 10 38.5 -0.5 .
1 112 SER 4 20 9 4 44.4 -0.2 .
1 113 PRO 5 10 17 2 11.8 -1.8 >sigma
1 114 LEU 7 14 6 4 66.7 0.9 .
1 115 SER 4 14 9 5 55.6 0.4 .
1 116 HIS 6 5 8 3 37.5 -0.5 .
1 117 SER 4 14 6 4 66.7 0.9 .
1 118 MET 6 42 32 11 34.4 -0.7 .
1 119 SER 4 27 21 12 57.1 0.4 .
1 120 ILE 6 57 26 17 65.4 0.9 .
1 121 GLU 5 45 20 12 60.0 0.6 .
1 122 GLU 5 42 28 13 46.4 -0.1 .
1 123 GLY 3 28 20 9 45.0 -0.2 .
1 124 GLN 7 50 24 14 58.3 0.5 .
1 125 ARG 7 33 16 11 68.8 1.0 >sigma
1 126 LEU 7 50 28 11 39.3 -0.5 .
1 127 THR 4 59 46 25 54.3 0.3 .
1 128 ASP 4 34 16 13 81.3 1.7 >sigma
1 129 ASP 4 42 17 12 70.6 1.1 >sigma
1 130 CYS 4 30 24 13 54.2 0.3 .
1 131 ALA 3 50 27 16 59.3 0.6 .
1 132 ARG 7 41 19 11 57.9 0.5 .
1 133 MET 6 34 31 14 45.2 -0.2 .
1 134 ILE 6 57 54 23 42.6 -0.3 .
1 135 LEU 7 62 36 18 50.0 0.1 .
1 136 SER 4 22 9 5 55.6 0.4 .
1 137 LEU 7 41 10 7 70.0 1.1 >sigma
1 138 PRO 5 27 9 6 66.7 0.9 .
1 139 VAL 5 9 7 4 57.1 0.4 .
1 140 THR 4 11 9 5 55.6 0.4 .
1 141 ASN 6 11 6 4 66.7 0.9 .
1 142 PRO 5 25 8 5 62.5 0.7 .
1 143 ASP 4 22 4 3 75.0 1.3 >sigma
1 144 VAL 5 20 6 4 66.7 0.9 .
1 145 PRO 5 22 8 4 50.0 0.1 .
1 146 HIS 6 7 6 1 16.7 -1.6 >sigma
1 147 ALA 3 19 6 1 16.7 -1.6 >sigma
1 148 GLY 3 4 6 1 16.7 -1.6 >sigma
1 149 ARG 7 3 7 1 14.3 -1.7 >sigma
1 150 ARG 7 24 8 2 25.0 -1.2 >sigma
1 151 ALA 3 12 6 2 33.3 -0.8 .
1 152 LEU 7 26 9 4 44.4 -0.2 .
1 153 LEU 7 16 8 3 37.5 -0.5 .
1 154 PHE 7 15 7 3 42.9 -0.3 .
1 155 GLY 3 8 6 2 33.3 -0.8 .
1 156 ARG 7 5 6 1 16.7 -1.6 >sigma
1 157 ARG 7 8 8 0 0.0 -2.4 >sigma
1 158 SER 4 7 7 1 14.3 -1.7 >sigma
1 159 GLY 3 8 6 2 33.3 -0.8 .
1 160 GLU 5 15 8 3 37.5 -0.5 .
1 161 ASN 6 11 6 3 50.0 0.1 .
1 162 ALA 3 6 1 1 100.0 2.6 >sigma
stop_
save_