Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
526569 | 2lmd RC | 18112 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lmd
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 174
_NOE_completeness_stats.Total_atom_count 2888
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1006
_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 27.5
_NOE_completeness_stats.Constraint_unexpanded_count 1456
_NOE_completeness_stats.Constraint_count 1456
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1986
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 150
_NOE_completeness_stats.Constraint_intraresidue_count 236
_NOE_completeness_stats.Constraint_surplus_count 38
_NOE_completeness_stats.Constraint_observed_count 1032
_NOE_completeness_stats.Constraint_expected_count 1959
_NOE_completeness_stats.Constraint_matched_count 539
_NOE_completeness_stats.Constraint_unmatched_count 493
_NOE_completeness_stats.Constraint_exp_nonobs_count 1420
_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 350 788 230 29.2 0.3 .
medium-range 335 581 119 20.5 -1.0 .
long-range 347 590 190 32.2 0.7 .
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 3 1 0 0 1 0 0 0 0 0 . 0 33.3 33.3
shell 2.00 2.50 140 70 0 1 7 31 19 9 3 0 . 0 50.0 49.7
shell 2.50 3.00 384 188 0 0 3 39 78 62 5 1 . 0 49.0 49.1
shell 3.00 3.50 488 119 0 0 1 20 35 46 10 7 . 0 24.4 37.2
shell 3.50 4.00 944 161 0 0 0 7 34 80 25 13 . 2 17.1 27.5
shell 4.00 4.50 1160 202 0 0 0 1 11 70 82 29 . 9 17.4 23.8
shell 4.50 5.00 1972 152 0 0 0 0 0 9 51 60 . 32 7.7 17.5
shell 5.00 5.50 2590 103 0 0 0 0 0 0 11 41 . 51 4.0 13.0
shell 5.50 6.00 3369 29 0 0 0 0 0 0 0 2 . 27 0.9 9.3
shell 6.00 6.50 3383 6 0 0 0 0 0 0 0 1 . 5 0.2 7.1
shell 6.50 7.00 3795 1 0 0 0 0 0 0 0 0 . 1 0.0 5.7
shell 7.00 7.50 4076 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 7.50 8.00 4550 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 8.00 8.50 4942 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.50 9.00 5150 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 36946 1032 0 1 12 98 177 276 187 154 . 127 . .
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 3 0 0.0 -1.4 >sigma
1 2 GLY 3 0 6 0 0.0 -1.4 >sigma
1 3 HIS 6 0 7 0 0.0 -1.4 >sigma
1 4 HIS 6 0 7 0 0.0 -1.4 >sigma
1 5 HIS 6 0 5 0 0.0 -1.4 >sigma
1 6 HIS 6 0 4 0 0.0 -1.4 >sigma
1 7 HIS 6 0 5 0 0.0 -1.4 >sigma
1 8 HIS 6 0 6 0 0.0 -1.4 >sigma
1 9 SER 4 0 6 0 0.0 -1.4 >sigma
1 10 HIS 6 0 7 0 0.0 -1.4 >sigma
1 11 MET 6 0 7 0 0.0 -1.4 >sigma
1 12 ALA 3 3 5 1 20.0 -0.3 .
1 13 MET 6 4 5 2 40.0 0.7 .
1 14 GLN 7 5 6 3 50.0 1.2 >sigma
1 15 GLU 5 3 8 3 37.5 0.6 .
1 16 GLY 3 4 10 2 20.0 -0.3 .
1 17 LEU 7 30 50 17 34.0 0.4 .
1 18 SER 4 1 10 0 0.0 -1.4 >sigma
1 19 PRO 5 0 9 0 0.0 -1.4 >sigma
1 20 ASN 6 0 13 0 0.0 -1.4 >sigma
1 21 HIS 6 7 24 3 12.5 -0.7 .
1 22 LEU 7 15 31 5 16.1 -0.5 .
1 23 LYS 7 0 16 0 0.0 -1.4 >sigma
1 24 LYS 7 0 20 0 0.0 -1.4 >sigma
1 25 ALA 3 12 28 6 21.4 -0.2 .
1 26 LYS 7 0 31 0 0.0 -1.4 >sigma
1 27 LEU 7 2 26 1 3.8 -1.2 >sigma
1 28 MET 6 11 38 9 23.7 -0.1 .
1 29 PHE 7 1 31 1 3.2 -1.2 >sigma
1 30 PHE 7 1 21 1 4.8 -1.1 >sigma
1 31 TYR 6 2 7 0 0.0 -1.4 >sigma
1 32 THR 4 11 16 7 43.8 0.9 .
1 33 ARG 7 2 9 2 22.2 -0.2 .
1 34 TYR 6 1 10 1 10.0 -0.8 .
1 35 PRO 5 0 11 0 0.0 -1.4 >sigma
1 36 SER 4 0 11 0 0.0 -1.4 >sigma
1 37 SER 4 0 12 0 0.0 -1.4 >sigma
1 38 ASN 6 8 14 5 35.7 0.5 .
1 39 MET 6 21 44 12 27.3 0.1 .
1 40 LEU 7 18 52 12 23.1 -0.2 .
1 41 LYS 7 13 17 6 35.3 0.5 .
1 42 THR 4 7 18 3 16.7 -0.5 .
1 43 TYR 6 16 36 10 27.8 0.1 .
1 44 PHE 7 43 55 27 49.1 1.2 >sigma
1 45 SER 4 11 6 4 66.7 2.1 >sigma
1 46 ASP 4 10 10 7 70.0 2.3 >sigma
1 47 VAL 5 64 38 28 73.7 2.5 >sigma
1 48 LYS 7 12 7 5 71.4 2.4 >sigma
1 49 PHE 7 39 40 19 47.5 1.1 >sigma
1 50 ASN 6 5 17 4 23.5 -0.1 .
1 51 ARG 7 0 9 0 0.0 -1.4 >sigma
1 52 CYS 4 0 14 0 0.0 -1.4 >sigma
1 53 ILE 6 10 46 7 15.2 -0.6 .
1 54 THR 4 10 29 5 17.2 -0.5 .
1 55 SER 4 3 16 1 6.3 -1.0 >sigma
1 56 GLN 7 0 21 0 0.0 -1.4 >sigma
1 57 LEU 7 45 63 25 39.7 0.7 .
1 58 ILE 6 16 35 10 28.6 0.1 .
1 59 LYS 7 5 20 4 20.0 -0.3 .
1 60 TRP 10 25 49 10 20.4 -0.3 .
1 61 PHE 7 8 48 5 10.4 -0.8 .
1 62 SER 4 5 21 2 9.5 -0.9 .
1 63 ASN 6 5 16 2 12.5 -0.7 .
1 64 PHE 7 4 36 3 8.3 -0.9 .
1 65 ARG 7 2 21 2 9.5 -0.9 .
1 66 GLU 5 4 21 2 9.5 -0.9 .
1 67 PHE 7 2 23 2 8.7 -0.9 .
1 68 TYR 6 3 24 2 8.3 -0.9 .
1 69 TYR 6 3 31 2 6.5 -1.0 >sigma
1 70 ILE 6 5 29 3 10.3 -0.8 .
1 71 GLN 7 4 22 3 13.6 -0.7 .
1 72 MET 6 21 44 12 27.3 0.1 .
1 73 GLU 5 6 25 4 16.0 -0.5 .
1 74 LYS 7 9 22 4 18.2 -0.4 .
1 75 TYR 6 29 40 19 47.5 1.1 >sigma
1 76 ALA 3 32 37 15 40.5 0.8 .
1 77 ARG 7 8 24 4 16.7 -0.5 .
1 78 GLN 7 10 20 3 15.0 -0.6 .
1 79 ALA 3 18 34 9 26.5 0.0 .
1 80 ILE 6 39 42 13 31.0 0.3 .
1 81 ASN 6 9 15 3 20.0 -0.3 .
1 82 ASP 4 10 16 5 31.3 0.3 .
1 83 GLY 3 7 12 4 33.3 0.4 .
1 84 VAL 5 33 31 17 54.8 1.5 >sigma
1 85 THR 4 14 12 6 50.0 1.2 >sigma
1 86 SER 4 16 15 6 40.0 0.7 .
1 87 THR 4 32 36 14 38.9 0.7 .
1 88 GLU 5 8 20 5 25.0 -0.1 .
1 89 GLU 5 16 19 9 47.4 1.1 >sigma
1 90 LEU 7 44 50 26 52.0 1.4 >sigma
1 91 SER 4 24 25 16 64.0 2.0 >sigma
1 92 ILE 6 21 38 7 18.4 -0.4 .
1 93 THR 4 17 27 9 33.3 0.4 .
1 94 ARG 7 6 10 3 30.0 0.2 .
1 95 ASP 4 8 11 3 27.3 0.1 .
1 96 CYS 4 0 9 0 0.0 -1.4 >sigma
1 97 GLU 5 1 11 1 9.1 -0.9 .
1 98 LEU 7 23 53 13 24.5 -0.1 .
1 99 TYR 6 16 34 10 29.4 0.2 .
1 100 ARG 7 2 15 1 6.7 -1.0 >sigma
1 101 ALA 3 10 18 4 22.2 -0.2 .
1 102 LEU 7 24 44 12 27.3 0.1 .
1 103 ASN 6 5 16 3 18.8 -0.4 .
1 104 MET 6 7 12 3 25.0 -0.1 .
1 105 HIS 6 5 15 2 13.3 -0.7 .
1 106 TYR 6 13 35 8 22.9 -0.2 .
1 107 ASN 6 5 9 3 33.3 0.4 .
1 108 LYS 7 7 8 4 50.0 1.2 >sigma
1 109 ALA 3 6 7 3 42.9 0.9 .
1 110 ASN 6 9 6 3 50.0 1.2 >sigma
1 111 ASP 4 7 6 3 50.0 1.2 >sigma
1 112 PHE 7 7 19 6 31.6 0.3 .
1 113 GLU 5 7 7 4 57.1 1.6 >sigma
1 114 VAL 5 19 32 7 21.9 -0.2 .
1 115 PRO 5 6 16 5 31.3 0.3 .
1 116 GLU 5 3 11 3 27.3 0.1 .
1 117 ARG 7 3 17 2 11.8 -0.7 .
1 118 PHE 7 14 37 9 24.3 -0.1 .
1 119 LEU 7 43 50 21 42.0 0.8 .
1 120 GLU 5 9 26 3 11.5 -0.8 .
1 121 VAL 5 23 42 13 31.0 0.3 .
1 122 ALA 3 20 26 11 42.3 0.8 .
1 123 GLN 7 9 29 4 13.8 -0.6 .
1 124 ILE 6 18 39 10 25.6 -0.0 .
1 125 THR 4 27 41 14 34.1 0.4 .
1 126 LEU 7 44 66 24 36.4 0.5 .
1 127 ARG 7 9 26 5 19.2 -0.4 .
1 128 GLU 5 10 36 3 8.3 -0.9 .
1 129 PHE 7 22 59 13 22.0 -0.2 .
1 130 PHE 7 15 45 9 20.0 -0.3 .
1 131 ASN 6 15 20 8 40.0 0.7 .
1 132 ALA 3 18 24 8 33.3 0.4 .
1 133 ILE 6 37 40 19 47.5 1.1 >sigma
1 134 ILE 6 29 32 13 40.6 0.8 .
1 135 ALA 3 18 16 9 56.3 1.6 >sigma
1 136 GLY 3 8 9 5 55.6 1.5 >sigma
1 137 LYS 7 10 15 6 40.0 0.7 .
1 138 ASP 4 11 11 7 63.6 2.0 >sigma
1 139 VAL 5 12 9 7 77.8 2.7 >sigma
1 140 ASP 4 8 9 4 44.4 1.0 .
1 141 PRO 5 5 10 3 30.0 0.2 .
1 142 SER 4 8 9 4 44.4 1.0 .
1 143 TRP 10 23 32 14 43.8 0.9 .
1 144 LYS 7 5 20 3 15.0 -0.6 .
1 145 LYS 7 10 15 6 40.0 0.7 .
1 146 ALA 3 10 22 5 22.7 -0.2 .
1 147 ILE 6 40 59 21 35.6 0.5 .
1 148 TYR 6 18 27 10 37.0 0.6 .
1 149 LYS 7 10 18 3 16.7 -0.5 .
1 150 VAL 5 18 38 6 15.8 -0.5 .
1 151 ILE 6 33 51 11 21.6 -0.2 .
1 152 CYS 4 17 13 4 30.8 0.2 .
1 153 LYS 7 7 18 3 16.7 -0.5 .
1 154 LEU 7 28 38 11 28.9 0.1 .
1 155 ASP 4 6 8 1 12.5 -0.7 .
1 156 SER 4 4 7 3 42.9 0.9 .
1 157 GLU 5 11 9 7 77.8 2.7 >sigma
1 158 VAL 5 25 30 13 43.3 0.9 .
1 159 PRO 5 3 7 0 0.0 -1.4 >sigma
1 160 GLU 5 4 9 3 33.3 0.4 .
1 161 ILE 6 30 49 20 40.8 0.8 .
1 162 PHE 7 9 24 6 25.0 -0.1 .
1 163 LYS 7 6 20 6 30.0 0.2 .
1 164 SER 4 5 18 3 16.7 -0.5 .
1 165 PRO 5 1 10 1 10.0 -0.8 .
1 166 ASN 6 7 12 6 50.0 1.2 >sigma
1 167 CYS 4 18 20 10 50.0 1.2 >sigma
1 168 LEU 7 42 49 24 49.0 1.2 >sigma
1 169 GLN 7 17 18 8 44.4 1.0 .
1 170 GLU 5 6 12 4 33.3 0.4 .
1 171 LEU 7 25 23 10 43.5 0.9 .
1 172 LEU 7 17 16 10 62.5 1.9 >sigma
1 173 HIS 6 4 4 2 50.0 1.2 >sigma
1 174 GLU 5 0 2 0 0.0 -1.4 >sigma
stop_
save_