Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446344 | 2kll RC | 16317 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kll
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 161
_NOE_completeness_stats.Total_atom_count 2501
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 869
_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 58.6
_NOE_completeness_stats.Constraint_unexpanded_count 4164
_NOE_completeness_stats.Constraint_count 4186
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2134
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 87
_NOE_completeness_stats.Constraint_intraresidue_count 1246
_NOE_completeness_stats.Constraint_surplus_count 132
_NOE_completeness_stats.Constraint_observed_count 2721
_NOE_completeness_stats.Constraint_expected_count 2042
_NOE_completeness_stats.Constraint_matched_count 1197
_NOE_completeness_stats.Constraint_unmatched_count 1524
_NOE_completeness_stats.Constraint_exp_nonobs_count 845
_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 840 612 440 71.9 1.0 .
medium-range 396 247 115 46.6 -0.8 .
long-range 1485 1183 642 54.3 -0.2 .
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 27 20 5 4 4 5 0 0 1 0 . 0 74.1 74.1
shell 2.00 2.50 258 211 13 64 60 26 18 10 10 3 . 7 81.8 81.1
shell 2.50 3.00 350 237 0 15 24 62 39 29 26 12 . 30 67.7 73.7
shell 3.00 3.50 554 326 0 1 10 33 56 56 52 42 . 76 58.8 66.8
shell 3.50 4.00 853 403 0 0 2 14 19 40 60 72 . 196 47.2 58.6
shell 4.00 4.50 1473 529 0 0 0 0 13 33 56 59 . 368 35.9 49.1
shell 4.50 5.00 1933 373 0 0 0 0 1 10 19 42 . 301 19.3 38.5
shell 5.00 5.50 2301 294 0 0 0 0 0 1 6 22 . 265 12.8 30.9
shell 5.50 6.00 2744 153 0 0 0 0 0 0 0 5 . 148 5.6 24.3
shell 6.00 6.50 3079 96 0 0 0 0 0 0 0 2 . 94 3.1 19.5
shell 6.50 7.00 3469 41 0 0 0 0 0 0 0 0 . 41 1.2 15.7
shell 7.00 7.50 3712 26 0 0 0 0 0 0 0 0 . 26 0.7 13.1
shell 7.50 8.00 4089 6 0 0 0 0 0 0 0 0 . 6 0.1 10.9
shell 8.00 8.50 4409 4 0 0 0 0 0 0 0 0 . 4 0.1 9.3
shell 8.50 9.00 4790 2 0 0 0 0 0 0 0 0 . 2 0.0 8.0
sums . . 34041 2721 18 84 100 140 146 179 230 259 . 1,564 . .
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 2 SER 4 0 3 0 0.0 -3.0 >sigma
1 3 SER 4 0 7 0 0.0 -3.0 >sigma
1 4 ILE 6 8 21 6 28.6 -1.5 >sigma
1 5 THR 4 9 15 8 53.3 -0.3 .
1 6 GLY 3 7 8 5 62.5 0.2 .
1 7 ILE 6 39 26 18 69.2 0.6 .
1 8 SER 4 16 9 6 66.7 0.4 .
1 9 PRO 5 17 16 7 43.8 -0.7 .
1 10 ILE 6 39 34 20 58.8 0.0 .
1 11 THR 4 36 22 16 72.7 0.7 .
1 12 GLU 5 40 17 13 76.5 0.9 .
1 13 TYR 6 40 22 18 81.8 1.2 >sigma
1 14 LEU 7 24 25 11 44.0 -0.7 .
1 15 ALA 3 36 28 17 60.7 0.1 .
1 16 SER 4 42 20 15 75.0 0.8 .
1 17 LEU 7 48 53 19 35.8 -1.1 >sigma
1 18 SER 4 47 22 18 81.8 1.2 >sigma
1 19 THR 4 57 29 22 75.9 0.9 .
1 20 TYR 6 48 32 18 56.3 -0.1 .
1 21 ASN 6 22 13 7 53.8 -0.2 .
1 22 ASP 4 26 7 6 85.7 1.4 >sigma
1 23 GLN 7 33 28 15 53.6 -0.2 .
1 24 SER 4 42 33 16 48.5 -0.5 .
1 25 ILE 6 54 60 27 45.0 -0.7 .
1 26 THR 4 36 25 17 68.0 0.5 .
1 27 PHE 7 77 55 37 67.3 0.5 .
1 28 ALA 3 30 18 13 72.2 0.7 .
1 29 LEU 7 56 26 13 50.0 -0.4 .
1 30 GLU 5 20 21 11 52.4 -0.3 .
1 31 ASP 4 16 11 10 90.9 1.7 >sigma
1 32 GLU 5 16 14 10 71.4 0.7 .
1 33 SER 4 26 20 14 70.0 0.6 .
1 34 TYR 6 46 27 17 63.0 0.2 .
1 35 GLU 5 22 19 13 68.4 0.5 .
1 36 ILE 6 33 46 19 41.3 -0.9 .
1 37 TYR 6 36 23 14 60.9 0.1 .
1 38 VAL 5 47 45 20 44.4 -0.7 .
1 39 GLU 5 22 21 8 38.1 -1.0 >sigma
1 40 ASP 4 11 14 7 50.0 -0.4 .
1 41 LEU 7 42 32 15 46.9 -0.6 .
1 42 LYS 7 11 16 7 43.8 -0.7 .
1 43 LYS 7 11 17 8 47.1 -0.6 .
1 44 ASP 4 10 8 7 87.5 1.5 >sigma
1 45 GLU 5 23 15 8 53.3 -0.3 .
1 46 LYS 7 10 12 4 33.3 -1.3 >sigma
1 47 LYS 7 18 44 9 20.5 -1.9 >sigma
1 48 ASP 4 18 16 9 56.3 -0.1 .
1 49 LYS 7 38 35 16 45.7 -0.6 .
1 50 VAL 5 41 48 22 45.8 -0.6 .
1 51 LEU 7 46 32 20 62.5 0.2 .
1 52 LEU 7 38 51 11 21.6 -1.9 >sigma
1 53 SER 4 45 15 13 86.7 1.4 >sigma
1 54 TYR 6 88 42 34 81.0 1.2 >sigma
1 55 TYR 6 77 52 39 75.0 0.8 .
1 56 GLU 5 31 23 15 65.2 0.4 .
1 57 SER 4 23 19 14 73.7 0.8 .
1 58 GLN 7 8 7 4 57.1 -0.1 .
1 59 HIS 6 10 9 6 66.7 0.4 .
1 60 PRO 5 7 7 4 57.1 -0.1 .
1 61 SER 4 0 7 0 0.0 -3.0 >sigma
1 62 ASN 6 1 6 0 0.0 -3.0 >sigma
1 63 GLU 5 5 6 1 16.7 -2.1 >sigma
1 64 SER 4 5 7 2 28.6 -1.5 >sigma
1 65 GLY 3 4 6 2 33.3 -1.3 >sigma
1 66 ASP 4 4 5 2 40.0 -0.9 .
1 67 GLY 3 6 6 3 50.0 -0.4 .
1 68 VAL 5 10 7 4 57.1 -0.1 .
1 69 ASP 4 8 5 4 80.0 1.1 >sigma
1 70 GLY 3 12 8 5 62.5 0.2 .
1 71 LYS 7 11 15 7 46.7 -0.6 .
1 72 MET 6 28 27 15 55.6 -0.1 .
1 73 LEU 7 43 25 15 60.0 0.1 .
1 74 MET 6 56 54 30 55.6 -0.1 .
1 75 VAL 5 66 57 33 57.9 -0.0 .
1 76 THR 4 58 31 25 80.6 1.1 >sigma
1 77 LEU 7 84 71 37 52.1 -0.3 .
1 78 SER 4 45 27 23 85.2 1.4 >sigma
1 79 PRO 5 43 44 24 54.5 -0.2 .
1 80 THR 4 45 22 15 68.2 0.5 .
1 81 LYS 7 19 15 10 66.7 0.4 .
1 82 ASP 4 27 20 12 60.0 0.1 .
1 83 PHE 7 67 39 26 66.7 0.4 .
1 84 TRP 10 88 34 28 82.4 1.2 >sigma
1 85 LEU 7 58 55 26 47.3 -0.6 .
1 86 HIS 6 45 29 20 69.0 0.5 .
1 87 ALA 3 40 28 19 67.9 0.5 .
1 88 ASN 6 21 17 7 41.2 -0.9 .
1 89 ASN 6 16 9 5 55.6 -0.1 .
1 90 LYS 7 14 15 8 53.3 -0.3 .
1 91 GLU 5 27 15 10 66.7 0.4 .
1 92 HIS 6 33 15 13 86.7 1.4 >sigma
1 93 SER 4 34 22 16 72.7 0.7 .
1 94 VAL 5 35 48 19 39.6 -1.0 .
1 95 GLU 5 19 18 9 50.0 -0.4 .
1 96 LEU 7 44 53 19 35.8 -1.1 >sigma
1 97 HIS 6 27 14 11 78.6 1.0 >sigma
1 98 LYS 7 25 29 15 51.7 -0.3 .
1 99 CYS 4 30 12 11 91.7 1.7 >sigma
1 100 GLU 5 12 15 8 53.3 -0.3 .
1 101 LYS 7 29 16 7 43.8 -0.7 .
1 102 PRO 5 14 14 2 14.3 -2.2 >sigma
1 103 LEU 7 79 29 27 93.1 1.8 >sigma
1 104 PRO 5 22 21 13 61.9 0.2 .
1 105 ASP 4 25 17 8 47.1 -0.6 .
1 106 GLN 7 33 25 15 60.0 0.1 .
1 107 ALA 3 50 27 23 85.2 1.4 >sigma
1 108 PHE 7 79 51 35 68.6 0.5 .
1 109 PHE 7 81 56 39 69.6 0.6 .
1 110 VAL 5 55 42 30 71.4 0.7 .
1 111 LEU 7 45 41 19 46.3 -0.6 .
1 112 HIS 6 28 21 11 52.4 -0.3 .
1 113 ASN 6 14 8 5 62.5 0.2 .
1 114 MET 6 52 32 25 78.1 1.0 >sigma
1 115 HIS 6 13 28 7 25.0 -1.7 >sigma
1 116 SER 4 10 8 1 12.5 -2.3 >sigma
1 117 ASN 6 6 9 4 44.4 -0.7 .
1 118 CYS 4 38 32 19 59.4 0.1 .
1 119 VAL 5 55 39 26 66.7 0.4 .
1 120 SER 4 48 26 21 80.8 1.1 >sigma
1 121 PHE 7 88 70 47 67.1 0.4 .
1 122 GLU 5 49 34 24 70.6 0.6 .
1 123 CYS 4 49 26 24 92.3 1.7 >sigma
1 124 LYS 7 54 41 23 56.1 -0.1 .
1 125 THR 4 35 21 17 81.0 1.2 >sigma
1 126 ASP 4 42 20 18 90.0 1.6 >sigma
1 127 PRO 5 12 10 8 80.0 1.1 >sigma
1 128 GLY 3 23 10 8 80.0 1.1 >sigma
1 129 VAL 5 53 40 24 60.0 0.1 .
1 130 PHE 7 80 48 35 72.9 0.7 .
1 131 ILE 6 64 57 33 57.9 -0.0 .
1 132 GLY 3 43 26 21 80.8 1.1 >sigma
1 133 VAL 5 55 40 24 60.0 0.1 .
1 134 LYS 7 28 28 12 42.9 -0.8 .
1 135 ASP 4 8 13 4 30.8 -1.4 >sigma
1 136 ASN 6 24 11 8 72.7 0.7 .
1 137 HIS 6 32 22 11 50.0 -0.4 .
1 138 LEU 7 40 51 20 39.2 -1.0 .
1 139 ALA 3 45 28 19 67.9 0.5 .
1 140 LEU 7 53 46 23 50.0 -0.4 .
1 141 ILE 6 66 40 20 50.0 -0.4 .
1 142 LYS 7 32 18 12 66.7 0.4 .
1 143 VAL 5 30 39 18 46.2 -0.6 .
1 144 ASP 4 18 12 5 41.7 -0.8 .
1 145 SER 4 15 9 6 66.7 0.4 .
1 146 SER 4 18 15 9 60.0 0.1 .
1 147 GLU 5 14 14 7 50.0 -0.4 .
1 148 ASN 6 22 17 5 29.4 -1.5 >sigma
1 149 LEU 7 37 20 11 55.0 -0.2 .
1 150 CYS 4 17 7 6 85.7 1.4 >sigma
1 151 THR 4 26 30 16 53.3 -0.3 .
1 152 GLU 5 26 25 14 56.0 -0.1 .
1 153 ASN 6 30 28 16 57.1 -0.1 .
1 154 ILE 6 79 57 37 64.9 0.3 .
1 155 LEU 7 90 50 39 78.0 1.0 >sigma
1 156 PHE 7 100 61 46 75.4 0.9 .
1 157 LYS 7 41 28 16 57.1 -0.1 .
1 158 LEU 7 37 33 15 45.5 -0.7 .
1 159 SER 4 20 10 8 80.0 1.1 >sigma
1 160 GLU 5 18 8 8 100.0 2.1 >sigma
1 161 THR 4 19 6 5 83.3 1.3 >sigma
stop_
save_