Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
486912 | 1aj4 RC | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1aj4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 1
_NOE_completeness_stats.Residue_count 164
_NOE_completeness_stats.Total_atom_count 2481
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 860
_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 36.5
_NOE_completeness_stats.Constraint_unexpanded_count 2139
_NOE_completeness_stats.Constraint_count 2139
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2455
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 8
_NOE_completeness_stats.Constraint_intraresidue_count 712
_NOE_completeness_stats.Constraint_surplus_count 1
_NOE_completeness_stats.Constraint_observed_count 1418
_NOE_completeness_stats.Constraint_expected_count 2454
_NOE_completeness_stats.Constraint_matched_count 895
_NOE_completeness_stats.Constraint_unmatched_count 523
_NOE_completeness_stats.Constraint_exp_nonobs_count 1559
_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 551 801 409 51.1 1.0 .
medium-range 535 791 270 34.1 -0.2 .
long-range 332 862 216 25.1 -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 97 40 0 0 3 6 8 3 7 2 . 11 41.2 41.2
shell 2.00 2.50 276 149 0 3 26 23 24 21 13 7 . 32 54.0 50.7
shell 2.50 3.00 465 230 0 3 30 71 37 20 19 13 . 37 49.5 50.0
shell 3.00 3.50 613 206 0 0 5 36 46 24 32 12 . 51 33.6 43.1
shell 3.50 4.00 1003 270 0 0 0 16 61 60 35 30 . 68 26.9 36.5
shell 4.00 4.50 1563 283 0 0 0 0 22 53 48 39 . 121 18.1 29.3
shell 4.50 5.00 2081 166 0 0 0 0 0 18 26 26 . 96 8.0 22.0
shell 5.00 5.50 2382 65 0 0 0 0 0 0 17 10 . 38 2.7 16.6
shell 5.50 6.00 2818 8 0 0 0 0 0 0 0 4 . 4 0.3 12.5
shell 6.00 6.50 3095 1 0 0 0 0 0 0 0 0 . 1 0.0 9.9
shell 6.50 7.00 3341 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 7.00 7.50 3527 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7
shell 7.50 8.00 3828 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
shell 8.00 8.50 4123 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 8.50 9.00 4283 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2
sums . . 33495 1418 0 6 64 152 198 199 197 143 . 459 . .
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 ALA 3 0 3 0 0.0 -2.6 >sigma
1 3 ASP 4 2 13 2 15.4 -1.6 >sigma
1 4 ILE 6 11 19 8 42.1 0.2 .
1 5 TYR 6 29 53 20 37.7 -0.1 .
1 6 LYS 7 10 39 7 17.9 -1.4 >sigma
1 7 ALA 3 9 21 7 33.3 -0.4 .
1 8 ALA 3 21 27 12 44.4 0.4 .
1 9 VAL 5 24 62 21 33.9 -0.4 .
1 10 GLU 5 14 30 9 30.0 -0.6 .
1 11 GLN 7 12 15 5 33.3 -0.4 .
1 12 LEU 7 29 58 16 27.6 -0.8 .
1 13 THR 4 15 18 11 61.1 1.5 >sigma
1 14 GLU 5 11 18 10 55.6 1.1 >sigma
1 15 GLU 5 11 14 7 50.0 0.7 .
1 16 GLN 7 19 45 11 24.4 -1.0 .
1 17 LYS 7 21 67 14 20.9 -1.2 >sigma
1 18 ASN 6 24 21 15 71.4 2.1 >sigma
1 19 GLU 5 18 16 11 68.8 2.0 >sigma
1 20 PHE 7 27 64 22 34.4 -0.3 .
1 21 LYS 7 21 46 10 21.7 -1.2 >sigma
1 22 ALA 3 17 21 11 52.4 0.9 .
1 23 ALA 3 25 36 19 52.8 0.9 .
1 24 PHE 7 31 57 21 36.8 -0.2 .
1 25 ASP 4 18 22 10 45.5 0.4 .
1 26 ILE 6 28 35 16 45.7 0.4 .
1 27 PHE 7 23 56 18 32.1 -0.5 .
1 28 VAL 5 32 51 21 41.2 0.1 .
1 29 LEU 7 15 22 6 27.3 -0.8 .
1 30 GLY 3 10 9 6 66.7 1.8 >sigma
1 31 ALA 3 22 24 17 70.8 2.1 >sigma
1 32 GLU 5 9 12 5 41.7 0.2 .
1 33 ASP 4 10 12 7 58.3 1.3 >sigma
1 34 GLY 3 12 16 8 50.0 0.7 .
1 35 SER 4 26 24 16 66.7 1.8 >sigma
1 36 ILE 6 33 76 26 34.2 -0.3 .
1 37 SER 4 11 32 9 28.1 -0.7 .
1 38 THR 4 19 39 11 28.2 -0.7 .
1 39 LYS 7 13 16 7 43.8 0.3 .
1 40 GLU 5 20 35 9 25.7 -0.9 .
1 41 LEU 7 27 77 18 23.4 -1.1 >sigma
1 42 GLY 3 14 20 7 35.0 -0.3 .
1 43 LYS 7 12 20 8 40.0 0.1 .
1 44 VAL 5 35 65 29 44.6 0.4 .
1 45 MET 6 29 65 19 29.2 -0.7 .
1 46 ARG 7 16 14 8 57.1 1.2 >sigma
1 47 MET 6 24 36 18 50.0 0.7 .
1 48 LEU 7 24 48 15 31.3 -0.5 .
1 49 GLY 3 7 12 5 41.7 0.2 .
1 50 GLN 7 18 42 12 28.6 -0.7 .
1 51 ASN 6 7 6 4 66.7 1.8 >sigma
1 52 PRO 5 8 27 7 25.9 -0.9 .
1 53 THR 4 14 19 10 52.6 0.9 .
1 54 PRO 5 13 18 10 55.6 1.1 >sigma
1 55 GLU 5 14 15 10 66.7 1.8 >sigma
1 56 GLU 5 12 20 8 40.0 0.1 .
1 57 LEU 7 20 51 14 27.5 -0.8 .
1 58 GLN 7 26 35 15 42.9 0.2 .
1 59 GLU 5 8 23 6 26.1 -0.9 .
1 60 MET 6 9 31 7 22.6 -1.1 >sigma
1 61 ILE 6 31 66 23 34.8 -0.3 .
1 62 ASP 4 9 32 8 25.0 -0.9 .
1 63 GLU 5 11 20 8 40.0 0.1 .
1 64 VAL 5 11 44 6 13.6 -1.7 >sigma
1 65 ASP 4 17 29 13 44.8 0.4 .
1 66 GLU 5 12 9 6 66.7 1.8 >sigma
1 67 ASP 4 12 9 6 66.7 1.8 >sigma
1 68 GLY 3 13 17 6 35.3 -0.3 .
1 69 SER 4 9 13 5 38.5 -0.0 .
1 70 GLY 3 9 25 5 20.0 -1.3 >sigma
1 71 THR 4 14 23 11 47.8 0.6 .
1 72 VAL 5 27 57 18 31.6 -0.5 .
1 73 ASP 4 21 24 12 50.0 0.7 .
1 74 PHE 7 17 31 10 32.3 -0.5 .
1 75 ASP 4 12 20 7 35.0 -0.3 .
1 76 GLU 5 18 35 12 34.3 -0.3 .
1 77 PHE 7 33 72 23 31.9 -0.5 .
1 78 LEU 7 32 61 22 36.1 -0.2 .
1 79 VAL 5 31 46 21 45.7 0.4 .
1 80 MET 6 22 47 15 31.9 -0.5 .
1 81 MET 6 21 47 14 29.8 -0.6 .
1 82 VAL 5 21 58 17 29.3 -0.7 .
1 83 ARG 7 17 41 9 22.0 -1.1 >sigma
1 84 SER 4 15 15 8 53.3 0.9 .
1 85 MET 6 15 28 10 35.7 -0.2 .
1 86 LYS 7 12 38 6 15.8 -1.6 >sigma
1 87 ASP 4 6 19 4 21.1 -1.2 >sigma
1 88 ASP 4 3 10 0 0.0 -2.6 >sigma
1 89 SER 4 6 9 3 33.3 -0.4 .
1 90 LYS 7 6 30 5 16.7 -1.5 >sigma
1 91 GLY 3 2 6 2 33.3 -0.4 .
1 92 LYS 7 7 19 4 21.1 -1.2 >sigma
1 93 THR 4 14 23 10 43.5 0.3 .
1 94 GLU 5 16 22 11 50.0 0.7 .
1 95 GLU 5 7 19 5 26.3 -0.9 .
1 96 GLU 5 12 33 7 21.2 -1.2 >sigma
1 97 LEU 7 24 48 19 39.6 0.0 .
1 98 SER 4 22 20 12 60.0 1.4 >sigma
1 99 ASP 4 14 16 9 56.3 1.1 >sigma
1 100 LEU 7 27 44 15 34.1 -0.3 .
1 101 PHE 7 45 56 28 50.0 0.7 .
1 102 ARG 7 15 20 8 40.0 0.1 .
1 103 MET 6 8 24 5 20.8 -1.2 >sigma
1 104 PHE 7 26 47 16 34.0 -0.3 .
1 105 ASP 4 13 26 10 38.5 -0.0 .
1 106 LYS 7 17 33 10 30.3 -0.6 .
1 107 ASN 6 13 19 6 31.6 -0.5 .
1 108 ALA 3 13 15 6 40.0 0.1 .
1 109 ASP 4 13 11 6 54.5 1.0 >sigma
1 110 GLY 3 13 10 5 50.0 0.7 .
1 111 TYR 6 37 32 19 59.4 1.3 >sigma
1 112 ILE 6 47 52 30 57.7 1.2 >sigma
1 113 ASP 4 17 20 8 40.0 0.1 .
1 114 LEU 7 25 60 18 30.0 -0.6 .
1 115 GLU 5 14 23 7 30.4 -0.6 .
1 116 GLU 5 25 45 17 37.8 -0.1 .
1 117 LEU 7 26 66 17 25.8 -0.9 .
1 118 LYS 7 18 68 15 22.1 -1.1 >sigma
1 119 ILE 6 25 43 15 34.9 -0.3 .
1 120 MET 6 16 51 15 29.4 -0.6 .
1 121 LEU 7 26 40 14 35.0 -0.3 .
1 122 GLN 7 21 24 14 58.3 1.3 >sigma
1 123 ALA 3 20 18 11 61.1 1.5 >sigma
1 124 THR 4 13 11 8 72.7 2.2 >sigma
1 125 GLY 3 7 8 3 37.5 -0.1 .
1 126 GLU 5 5 9 4 44.4 0.4 .
1 127 THR 4 6 7 4 57.1 1.2 >sigma
1 128 ILE 6 20 26 11 42.3 0.2 .
1 129 THR 4 19 16 11 68.8 2.0 >sigma
1 130 GLU 5 16 29 12 41.4 0.1 .
1 131 ASP 4 11 16 9 56.3 1.1 >sigma
1 132 ASP 4 27 21 14 66.7 1.8 >sigma
1 133 ILE 6 32 63 19 30.2 -0.6 .
1 134 GLU 5 16 26 7 26.9 -0.8 .
1 135 GLU 5 8 20 4 20.0 -1.3 >sigma
1 136 LEU 7 15 43 10 23.3 -1.1 >sigma
1 137 MET 6 31 56 22 39.3 0.0 .
1 138 LYS 7 9 20 7 35.0 -0.3 .
1 139 ASP 4 4 16 4 25.0 -0.9 .
1 140 GLY 3 12 22 7 31.8 -0.5 .
1 141 ASP 4 11 23 8 34.8 -0.3 .
1 142 LYS 7 9 27 4 14.8 -1.6 >sigma
1 143 ASN 6 12 15 5 33.3 -0.4 .
1 144 ASN 6 8 15 4 26.7 -0.8 .
1 145 ASP 4 8 10 3 30.0 -0.6 .
1 146 GLY 3 7 8 4 50.0 0.7 .
1 147 ARG 7 17 26 11 42.3 0.2 .
1 148 ILE 6 51 53 32 60.4 1.4 >sigma
1 149 ASP 4 27 22 16 72.7 2.2 >sigma
1 150 TYR 6 32 31 15 48.4 0.6 .
1 151 ASP 4 23 14 11 78.6 2.6 >sigma
1 152 GLU 5 24 37 15 40.5 0.1 .
1 153 PHE 7 40 67 29 43.3 0.3 .
1 154 LEU 7 37 45 19 42.2 0.2 .
1 155 GLU 5 19 27 8 29.6 -0.6 .
1 156 PHE 7 41 54 19 35.2 -0.3 .
1 157 MET 6 22 33 10 30.3 -0.6 .
1 158 LYS 7 13 27 7 25.9 -0.9 .
1 159 GLY 3 10 11 5 45.5 0.4 .
1 160 VAL 5 11 31 8 25.8 -0.9 .
1 161 GLU 5 3 7 3 42.9 0.2 .
stop_
save_