Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545438 | 2lt9 RC | 18464 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lt9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 157
_NOE_completeness_stats.Total_atom_count 2328
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 797
_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 52.2
_NOE_completeness_stats.Constraint_unexpanded_count 2879
_NOE_completeness_stats.Constraint_count 2879
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2303
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 587
_NOE_completeness_stats.Constraint_surplus_count 255
_NOE_completeness_stats.Constraint_observed_count 2037
_NOE_completeness_stats.Constraint_expected_count 2090
_NOE_completeness_stats.Constraint_matched_count 1090
_NOE_completeness_stats.Constraint_unmatched_count 947
_NOE_completeness_stats.Constraint_exp_nonobs_count 1000
_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 660 591 346 58.5 0.8 .
medium-range 254 328 129 39.3 -1.0 .
long-range 1123 1171 615 52.5 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 22 17 0 5 4 4 3 1 0 0 . 0 77.3 77.3
shell 2.00 2.50 286 217 3 67 71 48 16 11 1 0 . 0 75.9 76.0
shell 2.50 3.00 369 234 0 21 77 87 31 13 5 0 . 0 63.4 69.1
shell 3.00 3.50 538 282 0 3 47 92 80 45 12 3 . 0 52.4 61.7
shell 3.50 4.00 875 340 0 1 8 67 153 86 23 2 . 0 38.9 52.2
shell 4.00 4.50 1416 414 0 0 0 18 120 195 71 10 . 0 29.2 42.9
shell 4.50 5.00 1870 342 0 0 0 0 13 126 142 61 . 0 18.3 34.3
shell 5.00 5.50 2264 157 0 0 0 0 1 8 74 74 . 0 6.9 26.2
shell 5.50 6.00 2578 33 0 0 0 0 0 1 9 23 . 0 1.3 19.9
shell 6.00 6.50 2810 0 0 0 0 0 0 0 0 0 . 0 0.0 15.6
shell 6.50 7.00 3264 1 0 0 0 0 0 0 1 0 . 0 0.0 12.5
shell 7.00 7.50 3382 0 0 0 0 0 0 0 0 0 . 0 0.0 10.4
shell 7.50 8.00 3820 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 8.00 8.50 3915 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 8.50 9.00 4404 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
sums . . 31813 2037 3 97 207 316 417 486 338 173 . 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 10 HIS 6 10 8 2 25.0 -1.0 .
1 11 ALA 3 38 23 18 78.3 1.4 >sigma
1 12 GLY 3 15 23 10 43.5 -0.2 .
1 13 ILE 6 40 36 21 58.3 0.5 .
1 14 PHE 7 49 65 22 33.8 -0.6 .
1 15 THR 4 38 35 19 54.3 0.3 .
1 16 PHE 7 90 72 49 68.1 0.9 .
1 17 GLU 5 26 26 16 61.5 0.6 .
1 18 CYS 4 22 17 14 82.4 1.5 >sigma
1 19 ASP 4 15 10 5 50.0 0.1 .
1 20 THR 4 30 19 13 68.4 0.9 .
1 21 ILE 6 55 49 34 69.4 1.0 .
1 22 HIS 6 31 23 18 78.3 1.4 >sigma
1 23 VAL 5 43 56 27 48.2 0.0 .
1 24 SER 4 17 20 10 50.0 0.1 .
1 25 GLU 5 13 26 9 34.6 -0.6 .
1 26 SER 4 10 12 6 50.0 0.1 .
1 27 ILE 6 33 43 24 55.8 0.4 .
1 28 GLY 3 14 16 7 43.8 -0.2 .
1 29 VAL 5 27 32 15 46.9 -0.0 .
1 30 MET 6 63 63 44 69.8 1.0 .
1 31 GLU 5 31 26 17 65.4 0.8 .
1 32 VAL 5 39 51 26 51.0 0.2 .
1 33 LYS 7 15 31 11 35.5 -0.5 .
1 34 VAL 5 62 55 29 52.7 0.2 .
1 35 LEU 7 39 30 20 66.7 0.9 .
1 36 ARG 7 36 52 19 36.5 -0.5 .
1 37 THR 4 22 23 11 47.8 0.0 .
1 38 SER 4 4 7 4 57.1 0.4 .
1 39 GLY 3 20 15 7 46.7 -0.0 .
1 40 ALA 3 15 25 8 32.0 -0.7 .
1 41 ARG 7 27 14 10 71.4 1.1 >sigma
1 42 GLY 3 26 14 9 64.3 0.7 .
1 43 THR 4 41 30 17 56.7 0.4 .
1 44 VAL 5 63 54 35 64.8 0.8 .
1 45 ILE 6 58 52 31 59.6 0.5 .
1 46 VAL 5 70 60 45 75.0 1.2 >sigma
1 47 PRO 5 42 37 28 75.7 1.3 >sigma
1 48 PHE 7 53 61 31 50.8 0.2 .
1 49 ARG 7 45 38 26 68.4 0.9 .
1 50 THR 4 49 38 26 68.4 0.9 .
1 51 VAL 5 34 38 20 52.6 0.2 .
1 52 GLU 5 17 31 5 16.1 -1.4 >sigma
1 53 GLY 3 14 16 7 43.8 -0.2 .
1 54 THR 4 14 12 8 66.7 0.9 .
1 55 ALA 3 16 24 6 25.0 -1.0 .
1 56 LYS 7 13 18 7 38.9 -0.4 .
1 57 GLY 3 14 25 7 28.0 -0.9 .
1 58 GLY 3 10 10 5 50.0 0.1 .
1 59 GLY 3 15 11 5 45.5 -0.1 .
1 60 GLU 5 22 23 11 47.8 0.0 .
1 61 ASP 4 27 20 14 70.0 1.0 >sigma
1 62 PHE 7 37 69 22 31.9 -0.7 .
1 63 GLU 5 25 29 13 44.8 -0.1 .
1 64 ASP 4 16 19 9 47.4 -0.0 .
1 65 ALA 3 32 21 16 76.2 1.3 >sigma
1 66 TYR 6 37 26 21 80.8 1.5 >sigma
1 67 GLY 3 20 14 8 57.1 0.4 .
1 68 GLU 5 24 27 14 51.9 0.2 .
1 69 LEU 7 63 55 32 58.2 0.5 .
1 70 GLU 5 15 19 8 42.1 -0.2 .
1 71 PHE 7 37 66 21 31.8 -0.7 .
1 72 LYS 7 11 29 6 20.7 -1.2 >sigma
1 73 ASN 6 21 16 7 43.8 -0.2 .
1 74 ASP 4 11 11 5 45.5 -0.1 .
1 75 GLU 5 20 28 12 42.9 -0.2 .
1 76 THR 4 19 28 12 42.9 -0.2 .
1 77 VAL 5 25 12 9 75.0 1.2 >sigma
1 78 LYS 7 38 43 21 48.8 0.1 .
1 79 THR 4 39 30 21 70.0 1.0 >sigma
1 80 ILE 6 75 64 42 65.6 0.8 .
1 81 ARG 7 32 27 16 59.3 0.5 .
1 82 VAL 5 51 43 36 83.7 1.6 >sigma
1 83 LYS 7 15 28 5 17.9 -1.3 >sigma
1 84 ILE 6 49 61 29 47.5 0.0 .
1 85 VAL 5 37 24 18 75.0 1.2 >sigma
1 86 ASP 4 5 10 3 30.0 -0.8 .
1 87 GLU 5 0 8 0 0.0 -2.1 >sigma
1 88 GLU 5 0 9 0 0.0 -2.1 >sigma
1 89 GLU 5 0 9 0 0.0 -2.1 >sigma
1 90 TYR 6 0 10 0 0.0 -2.1 >sigma
1 91 GLU 5 0 10 0 0.0 -2.1 >sigma
1 92 ARG 7 0 10 0 0.0 -2.1 >sigma
1 93 GLN 7 19 21 10 47.6 0.0 .
1 94 GLU 5 9 20 4 20.0 -1.2 >sigma
1 95 ASN 6 41 34 23 67.6 0.9 .
1 96 PHE 7 68 74 45 60.8 0.6 .
1 97 PHE 7 60 60 29 48.3 0.0 .
1 98 ILE 6 104 70 51 72.9 1.1 >sigma
1 99 ALA 3 48 24 16 66.7 0.9 .
1 100 LEU 7 72 51 30 58.8 0.5 .
1 101 GLY 3 30 16 13 81.3 1.5 >sigma
1 102 GLU 5 22 17 11 64.7 0.8 .
1 103 PRO 5 33 52 25 48.1 0.0 .
1 104 LYS 7 23 39 16 41.0 -0.3 .
1 105 TRP 10 88 60 39 65.0 0.8 .
1 106 MET 6 32 35 17 48.6 0.1 .
1 107 GLU 5 34 31 15 48.4 0.0 .
1 108 ARG 7 21 31 10 32.3 -0.7 .
1 109 GLY 3 4 12 2 16.7 -1.4 >sigma
1 110 ILE 6 11 30 3 10.0 -1.7 >sigma
1 111 SER 4 1 7 1 14.3 -1.5 >sigma
1 112 GLU 5 5 7 3 42.9 -0.2 .
1 113 VAL 5 11 17 7 41.2 -0.3 .
1 114 THR 4 1 8 1 12.5 -1.5 >sigma
1 115 ASP 4 3 8 1 12.5 -1.5 >sigma
1 116 ARG 7 14 17 8 47.1 -0.0 .
1 117 LYS 7 12 6 4 66.7 0.9 .
1 118 LEU 7 38 37 22 59.5 0.5 .
1 119 THR 4 21 18 12 66.7 0.9 .
1 120 VAL 5 21 13 8 61.5 0.6 .
1 121 GLU 5 17 17 11 64.7 0.8 .
1 122 GLU 5 23 33 14 42.4 -0.2 .
1 123 GLU 5 18 24 11 45.8 -0.1 .
1 124 GLU 5 23 23 13 56.5 0.4 .
1 125 ALA 3 21 20 14 70.0 1.0 >sigma
1 126 LYS 7 17 29 12 41.4 -0.3 .
1 127 ARG 7 21 27 11 40.7 -0.3 .
1 128 ILE 6 33 36 19 52.8 0.2 .
1 129 ALA 3 15 21 8 38.1 -0.4 .
1 130 GLU 5 19 17 9 52.9 0.2 .
1 131 MET 6 15 33 7 21.2 -1.2 >sigma
1 132 GLY 3 15 18 9 50.0 0.1 .
1 133 LYS 7 23 19 9 47.4 -0.0 .
1 134 PRO 5 33 45 25 55.6 0.4 .
1 135 VAL 5 33 21 16 76.2 1.3 >sigma
1 136 LEU 7 49 40 28 70.0 1.0 >sigma
1 137 GLY 3 23 22 12 54.5 0.3 .
1 138 GLU 5 16 15 12 80.0 1.4 >sigma
1 139 HIS 6 23 21 13 61.9 0.6 .
1 140 PRO 5 25 35 16 45.7 -0.1 .
1 141 LYS 7 54 48 26 54.2 0.3 .
1 142 LEU 7 79 66 36 54.5 0.3 .
1 143 GLU 5 45 31 22 71.0 1.0 >sigma
1 144 VAL 5 92 54 47 87.0 1.8 >sigma
1 145 ILE 6 63 43 31 72.1 1.1 >sigma
1 146 ILE 6 35 42 19 45.2 -0.1 .
1 147 GLU 5 0 19 0 0.0 -2.1 >sigma
1 148 GLU 5 0 8 0 0.0 -2.1 >sigma
1 149 SER 4 0 7 0 0.0 -2.1 >sigma
1 150 TYR 6 0 7 0 0.0 -2.1 >sigma
1 151 GLU 5 0 8 0 0.0 -2.1 >sigma
1 152 PHE 7 1 9 1 11.1 -1.6 >sigma
1 153 LYS 7 1 9 1 11.1 -1.6 >sigma
1 154 SER 4 0 7 0 0.0 -2.1 >sigma
1 155 THR 4 0 7 0 0.0 -2.1 >sigma
1 156 VAL 5 5 9 4 44.4 -0.1 .
1 157 ASP 4 5 5 4 80.0 1.4 >sigma
stop_
save_