Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562712 | 2m65 RC | 19108 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m65
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 30
_NOE_completeness_stats.Residue_count 208
_NOE_completeness_stats.Total_atom_count 3160
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1125
_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 40.7
_NOE_completeness_stats.Constraint_unexpanded_count 2235
_NOE_completeness_stats.Constraint_count 2235
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2329
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 161
_NOE_completeness_stats.Constraint_intraresidue_count 382
_NOE_completeness_stats.Constraint_surplus_count 29
_NOE_completeness_stats.Constraint_observed_count 1663
_NOE_completeness_stats.Constraint_expected_count 2313
_NOE_completeness_stats.Constraint_matched_count 941
_NOE_completeness_stats.Constraint_unmatched_count 722
_NOE_completeness_stats.Constraint_exp_nonobs_count 1372
_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 641 819 476 58.1 1.0 .
medium-range 306 528 136 25.8 -0.7 .
long-range 716 966 329 34.1 -0.3 .
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 5 3 0 0 0 0 2 1 0 0 . 0 60.0 60.0
shell 2.00 2.50 159 109 0 0 39 0 34 6 18 8 . 4 68.6 68.3
shell 2.50 3.00 394 233 0 0 24 0 80 12 59 40 . 18 59.1 61.8
shell 3.00 3.50 649 262 0 0 0 0 32 11 115 68 . 36 40.4 50.3
shell 3.50 4.00 1106 334 0 0 0 0 14 17 172 69 . 62 30.2 40.7
shell 4.00 4.50 1671 308 0 0 0 0 3 13 128 100 . 64 18.4 31.4
shell 4.50 5.00 2362 194 0 0 0 0 1 0 53 77 . 63 8.2 22.7
shell 5.00 5.50 3078 133 0 0 0 0 0 0 18 61 . 54 4.3 16.7
shell 5.50 6.00 3555 65 0 0 0 0 0 0 1 18 . 46 1.8 12.6
shell 6.00 6.50 3995 13 0 0 0 0 0 0 0 0 . 13 0.3 9.7
shell 6.50 7.00 4347 7 0 0 0 0 0 0 0 0 . 7 0.2 7.8
shell 7.00 7.50 4781 2 0 0 0 0 0 0 0 0 . 2 0.0 6.4
shell 7.50 8.00 5375 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
shell 8.00 8.50 5714 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 8.50 9.00 6221 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 43412 1663 0 0 63 0 166 60 564 441 . 369 . .
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 -2.0 >sigma
1 2 GLU 5 4 9 4 44.4 0.1 .
1 3 ALA 3 7 9 7 77.8 1.7 >sigma
1 4 SER 4 3 7 3 42.9 0.0 .
1 5 PRO 5 3 9 3 33.3 -0.4 .
1 6 ALA 3 6 7 5 71.4 1.4 >sigma
1 7 SER 4 4 7 4 57.1 0.7 .
1 8 GLY 3 5 7 4 57.1 0.7 .
1 9 PRO 5 7 6 5 83.3 2.0 >sigma
1 10 ARG 7 10 11 5 45.5 0.1 .
1 11 HIS 6 6 11 2 18.2 -1.2 >sigma
1 12 LEU 7 43 37 8 21.6 -1.0 >sigma
1 13 MET 6 54 40 24 60.0 0.8 .
1 14 ASP 4 12 19 6 31.6 -0.5 .
1 15 PRO 5 15 24 11 45.8 0.2 .
1 16 HIS 6 11 18 6 33.3 -0.4 .
1 17 ILE 6 36 34 17 50.0 0.4 .
1 18 PHE 7 30 62 19 30.6 -0.6 .
1 19 THR 4 25 20 11 55.0 0.6 .
1 20 SER 4 9 18 8 44.4 0.1 .
1 21 ASN 6 13 24 7 29.2 -0.6 .
1 22 PHE 7 21 40 12 30.0 -0.6 .
1 23 ASN 6 3 10 2 20.0 -1.1 >sigma
1 24 ASN 6 4 6 0 0.0 -2.0 >sigma
1 25 GLY 3 3 11 1 9.1 -1.6 >sigma
1 26 ILE 6 11 33 8 24.2 -0.9 .
1 27 GLY 3 9 11 7 63.6 1.0 >sigma
1 28 ARG 7 5 16 1 6.3 -1.7 >sigma
1 29 HIS 6 1 9 1 11.1 -1.5 >sigma
1 30 LYS 7 8 14 3 21.4 -1.0 >sigma
1 31 THR 4 15 25 4 16.0 -1.3 >sigma
1 32 TYR 6 25 40 13 32.5 -0.5 .
1 33 LEU 7 50 42 22 52.4 0.5 .
1 34 CYS 4 23 30 13 43.3 0.0 .
1 35 TYR 6 45 48 25 52.1 0.5 .
1 36 GLU 5 28 29 18 62.1 0.9 .
1 37 VAL 5 39 37 24 64.9 1.1 >sigma
1 38 GLU 5 22 27 14 51.9 0.4 .
1 39 ARG 7 23 25 17 68.0 1.2 >sigma
1 40 LEU 7 38 31 16 51.6 0.4 .
1 41 ASP 4 27 12 10 83.3 2.0 >sigma
1 42 ASN 6 11 5 5 100.0 2.8 >sigma
1 43 GLY 3 8 6 5 83.3 2.0 >sigma
1 44 THR 4 24 12 11 91.7 2.4 >sigma
1 45 SER 4 19 11 10 90.9 2.3 >sigma
1 46 VAL 5 24 13 12 92.3 2.4 >sigma
1 47 LYS 7 15 18 9 50.0 0.4 .
1 48 MET 6 23 27 13 48.1 0.3 .
1 49 ASP 4 5 9 3 33.3 -0.4 .
1 50 GLN 7 2 8 2 25.0 -0.8 .
1 51 HIS 6 24 25 11 44.0 0.1 .
1 52 ARG 7 12 28 8 28.6 -0.7 .
1 53 GLY 3 15 17 10 58.8 0.8 .
1 54 PHE 7 44 39 20 51.3 0.4 .
1 55 LEU 7 33 30 16 53.3 0.5 .
1 56 HIS 6 7 15 6 40.0 -0.1 .
1 57 ASN 6 5 24 3 12.5 -1.4 >sigma
1 58 GLN 7 3 11 3 27.3 -0.7 .
1 59 ALA 3 2 8 2 25.0 -0.8 .
1 60 LYS 7 6 8 4 50.0 0.4 .
1 61 ASN 6 6 8 4 50.0 0.4 .
1 62 LEU 7 8 10 4 40.0 -0.1 .
1 63 LEU 7 6 12 4 33.3 -0.4 .
1 64 CYS 4 3 11 3 27.3 -0.7 .
1 65 GLY 3 3 10 3 30.0 -0.6 .
1 66 PHE 7 4 9 3 33.3 -0.4 .
1 67 TYR 6 4 7 1 14.3 -1.4 >sigma
1 68 GLY 3 0 7 0 0.0 -2.0 >sigma
1 69 ARG 7 2 7 1 14.3 -1.4 >sigma
1 70 HIS 6 3 18 1 5.6 -1.8 >sigma
1 71 ALA 3 11 28 5 17.9 -1.2 >sigma
1 72 GLU 5 10 33 6 18.2 -1.2 >sigma
1 73 LEU 7 13 22 5 22.7 -0.9 .
1 74 ARG 7 10 18 5 27.8 -0.7 .
1 75 PHE 7 51 58 37 63.8 1.0 >sigma
1 76 LEU 7 43 39 26 66.7 1.2 >sigma
1 77 ASP 4 14 16 10 62.5 1.0 .
1 78 LEU 7 35 29 19 65.5 1.1 >sigma
1 79 VAL 5 40 39 25 64.1 1.0 >sigma
1 80 PRO 5 7 16 6 37.5 -0.2 .
1 81 SER 4 16 12 7 58.3 0.8 .
1 82 LEU 7 49 34 22 64.7 1.1 >sigma
1 83 GLN 7 14 7 6 85.7 2.1 >sigma
1 84 LEU 7 48 34 21 61.8 0.9 .
1 85 ASP 4 6 12 3 25.0 -0.8 .
1 86 PRO 5 4 8 3 37.5 -0.2 .
1 87 ALA 3 10 16 8 50.0 0.4 .
1 88 GLN 7 16 18 12 66.7 1.2 >sigma
1 89 ILE 6 21 27 12 44.4 0.1 .
1 90 TYR 6 42 42 27 64.3 1.0 >sigma
1 91 ARG 7 14 43 8 18.6 -1.1 >sigma
1 92 VAL 5 42 38 24 63.2 1.0 .
1 93 THR 4 26 28 12 42.9 0.0 .
1 94 TRP 10 60 59 28 47.5 0.2 .
1 95 PHE 7 25 53 14 26.4 -0.8 .
1 96 ILE 6 34 48 13 27.1 -0.7 .
1 97 SER 4 11 25 6 24.0 -0.9 .
1 98 TRP 10 28 50 9 18.0 -1.2 >sigma
1 99 SER 4 7 18 3 16.7 -1.2 >sigma
1 100 PRO 5 0 20 0 0.0 -2.0 >sigma
1 101 CYS 4 0 9 0 0.0 -2.0 >sigma
1 102 PHE 7 11 31 5 16.1 -1.3 >sigma
1 103 SER 4 9 28 7 25.0 -0.8 .
1 104 TRP 10 10 26 6 23.1 -0.9 .
1 105 GLY 3 6 14 5 35.7 -0.3 .
1 106 CYS 4 10 20 8 40.0 -0.1 .
1 107 ALA 3 18 31 14 45.2 0.1 .
1 108 GLY 3 14 20 9 45.0 0.1 .
1 109 GLU 5 12 18 9 50.0 0.4 .
1 110 VAL 5 32 47 21 44.7 0.1 .
1 111 ARG 7 16 34 9 26.5 -0.8 .
1 112 ALA 3 19 17 8 47.1 0.2 .
1 113 PHE 7 28 35 17 48.6 0.3 .
1 114 LEU 7 28 44 17 38.6 -0.2 .
1 115 GLN 7 21 23 11 47.8 0.3 .
1 116 GLU 5 13 14 11 78.6 1.7 >sigma
1 117 ASN 6 19 20 11 55.0 0.6 .
1 118 THR 4 11 12 6 50.0 0.4 .
1 119 HIS 6 12 22 9 40.9 -0.1 .
1 120 VAL 5 34 33 18 54.5 0.6 .
1 121 ARG 7 12 21 9 42.9 0.0 .
1 122 LEU 7 62 44 27 61.4 0.9 .
1 123 ARG 7 16 39 9 23.1 -0.9 .
1 124 ILE 6 36 51 19 37.3 -0.3 .
1 125 PHE 7 24 45 12 26.7 -0.8 .
1 126 ALA 3 20 25 13 52.0 0.5 .
1 127 ALA 3 12 25 8 32.0 -0.5 .
1 128 ARG 7 8 39 6 15.4 -1.3 >sigma
1 129 ILE 6 27 32 9 28.1 -0.7 .
1 130 TYR 6 15 26 8 30.8 -0.6 .
1 131 ASP 4 7 9 2 22.2 -1.0 .
1 132 TYR 6 4 7 2 28.6 -0.7 .
1 133 ASP 4 3 16 2 12.5 -1.4 >sigma
1 134 PRO 5 2 11 2 18.2 -1.2 >sigma
1 135 LEU 7 14 30 10 33.3 -0.4 .
1 136 TYR 6 7 34 5 14.7 -1.3 >sigma
1 137 LYS 7 4 29 4 13.8 -1.4 >sigma
1 138 GLU 5 3 21 3 14.3 -1.4 >sigma
1 139 ALA 3 10 30 6 20.0 -1.1 >sigma
1 140 LEU 7 12 42 7 16.7 -1.2 >sigma
1 141 GLN 7 15 21 6 28.6 -0.7 .
1 142 MET 6 12 31 5 16.1 -1.3 >sigma
1 143 LEU 7 22 46 9 19.6 -1.1 >sigma
1 144 ARG 7 14 14 5 35.7 -0.3 .
1 145 ASP 4 9 12 7 58.3 0.8 .
1 146 ALA 3 16 24 13 54.2 0.6 .
1 147 GLY 3 9 8 6 75.0 1.6 >sigma
1 148 ALA 3 18 24 11 45.8 0.2 .
1 149 GLN 7 11 17 7 41.2 -0.1 .
1 150 VAL 5 28 34 14 41.2 -0.1 .
1 151 SER 4 13 15 10 66.7 1.2 >sigma
1 152 ILE 6 27 39 20 51.3 0.4 .
1 153 MET 6 15 44 11 25.0 -0.8 .
1 154 THR 4 10 13 6 46.2 0.2 .
1 155 TYR 6 21 27 14 51.9 0.4 .
1 156 ASP 4 10 14 8 57.1 0.7 .
1 157 GLU 5 10 29 9 31.0 -0.5 .
1 158 PHE 7 11 42 6 14.3 -1.4 >sigma
1 159 LYS 7 11 27 6 22.2 -1.0 .
1 160 HIS 6 19 26 15 57.7 0.7 .
1 161 CYS 4 7 27 7 25.9 -0.8 .
1 162 TRP 10 46 64 29 45.3 0.1 .
1 163 ASP 4 7 18 7 38.9 -0.2 .
1 164 THR 4 21 24 12 50.0 0.4 .
1 165 PHE 7 31 55 22 40.0 -0.1 .
1 166 VAL 5 60 51 25 49.0 0.3 .
1 167 ASP 4 13 24 7 29.2 -0.6 .
1 168 HIS 6 19 37 11 29.7 -0.6 .
1 169 GLN 7 15 12 8 66.7 1.2 >sigma
1 170 GLY 3 10 12 7 58.3 0.8 .
1 171 CYS 4 12 16 6 37.5 -0.2 .
1 172 PRO 5 7 10 4 40.0 -0.1 .
1 173 PHE 7 50 37 24 64.9 1.1 >sigma
1 174 GLN 7 8 8 5 62.5 1.0 .
1 175 PRO 5 14 24 12 50.0 0.4 .
1 176 TRP 10 28 26 16 61.5 0.9 .
1 177 ASP 4 10 6 6 100.0 2.8 >sigma
1 178 GLY 3 8 15 5 33.3 -0.4 .
1 179 LEU 7 32 38 16 42.1 -0.0 .
1 180 ASP 4 11 15 9 60.0 0.8 .
1 181 GLU 5 13 16 10 62.5 1.0 .
1 182 HIS 6 15 19 9 47.4 0.2 .
1 183 SER 4 10 16 8 50.0 0.4 .
1 184 GLN 7 13 14 8 57.1 0.7 .
1 185 ALA 3 13 15 9 60.0 0.8 .
1 186 LEU 7 27 46 15 32.6 -0.5 .
1 187 SER 4 15 22 9 40.9 -0.1 .
1 188 GLY 3 9 14 8 57.1 0.7 .
1 189 ARG 7 12 18 8 44.4 0.1 .
1 190 LEU 7 26 37 15 40.5 -0.1 .
1 191 ARG 7 13 17 7 41.2 -0.1 .
1 192 ALA 3 17 13 8 61.5 0.9 .
1 193 ILE 6 27 38 11 28.9 -0.6 .
1 194 LEU 7 19 20 9 45.0 0.1 .
1 195 GLN 7 11 11 8 72.7 1.4 >sigma
1 196 ASN 6 8 8 6 75.0 1.6 >sigma
1 197 GLN 7 8 9 7 77.8 1.7 >sigma
1 198 GLY 3 6 8 6 75.0 1.6 >sigma
1 199 ASN 6 2 3 2 66.7 1.2 >sigma
stop_
save_