Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639514 | 6r3c RC | 34383 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6r3c
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 159
_NOE_completeness_stats.Total_atom_count 2452
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 844
_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 50.2
_NOE_completeness_stats.Constraint_unexpanded_count 3256
_NOE_completeness_stats.Constraint_count 3256
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2247
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 138
_NOE_completeness_stats.Constraint_intraresidue_count 640
_NOE_completeness_stats.Constraint_surplus_count 71
_NOE_completeness_stats.Constraint_observed_count 2407
_NOE_completeness_stats.Constraint_expected_count 2193
_NOE_completeness_stats.Constraint_matched_count 1101
_NOE_completeness_stats.Constraint_unmatched_count 1306
_NOE_completeness_stats.Constraint_exp_nonobs_count 1092
_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 946 697 481 69.0 1.0 .
medium-range 553 462 221 47.8 -0.2 .
long-range 908 1034 399 38.6 -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 26 17 0 0 9 0 6 0 1 0 . 1 65.4 65.4
shell 2.00 2.50 247 168 1 0 122 0 33 0 10 0 . 2 68.0 67.8
shell 2.50 3.00 366 235 0 0 87 0 108 0 25 0 . 15 64.2 65.7
shell 3.00 3.50 587 287 0 0 6 0 197 0 67 0 . 17 48.9 57.7
shell 3.50 4.00 967 394 0 0 1 0 199 0 145 0 . 49 40.7 50.2
shell 4.00 4.50 1479 529 0 0 0 0 12 0 424 0 . 93 35.8 44.4
shell 4.50 5.00 2135 519 0 0 0 0 0 0 347 0 . 172 24.3 37.0
shell 5.00 5.50 2272 185 0 0 0 0 0 0 30 0 . 155 8.1 28.9
shell 5.50 6.00 2719 69 0 0 0 0 0 0 4 0 . 65 2.5 22.3
shell 6.00 6.50 3012 3 0 0 0 0 0 0 0 0 . 3 0.1 17.4
shell 6.50 7.00 3405 1 0 0 0 0 0 0 0 0 . 1 0.0 14.0
shell 7.00 7.50 3665 0 0 0 0 0 0 0 0 0 . 0 0.0 11.5
shell 7.50 8.00 3995 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7
shell 8.00 8.50 4351 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2
shell 8.50 9.00 4471 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1
sums . . 33697 2407 1 0 225 0 555 0 1,053 0 . 573 . .
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 GLY 3 8 4 4 100.0 2.2 >sigma
1 2 VAL 5 39 26 21 80.8 1.3 >sigma
1 3 PHE 7 40 37 14 37.8 -0.9 .
1 4 ASN 6 18 16 5 31.3 -1.2 >sigma
1 5 TYR 6 31 33 14 42.4 -0.7 .
1 6 GLU 5 20 16 11 68.8 0.6 .
1 7 THR 4 34 21 11 52.4 -0.2 .
1 8 GLU 5 26 14 10 71.4 0.8 .
1 9 THR 4 38 21 14 66.7 0.5 .
1 10 THR 4 25 14 10 71.4 0.8 .
1 11 SER 4 31 19 13 68.4 0.6 .
1 12 VAL 5 20 18 8 44.4 -0.6 .
1 13 ILE 6 51 58 28 48.3 -0.4 .
1 14 PRO 5 32 29 15 51.7 -0.2 .
1 15 ALA 3 35 37 21 56.8 0.0 .
1 16 ALA 3 31 24 19 79.2 1.2 >sigma
1 17 ARG 7 37 31 20 64.5 0.4 .
1 18 LEU 7 42 55 21 38.2 -0.9 .
1 19 PHE 7 44 68 25 36.8 -1.0 .
1 20 LYS 7 41 32 22 68.8 0.6 .
1 21 ALA 3 35 25 16 64.0 0.4 .
1 22 PHE 7 28 59 16 27.1 -1.4 >sigma
1 23 ILE 6 39 56 26 46.4 -0.5 .
1 24 LEU 7 37 28 20 71.4 0.8 .
1 25 ASP 4 31 27 19 70.4 0.7 .
1 26 GLY 3 23 20 16 80.0 1.2 >sigma
1 27 ASP 4 22 18 12 66.7 0.5 .
1 28 ASN 6 25 19 11 57.9 0.1 .
1 29 LEU 7 58 57 27 47.4 -0.4 .
1 30 PHE 7 59 44 22 50.0 -0.3 .
1 31 PRO 5 38 42 17 40.5 -0.8 .
1 32 LYS 7 27 23 11 47.8 -0.4 .
1 33 VAL 5 56 47 29 61.7 0.3 .
1 34 ALA 3 43 24 22 91.7 1.8 >sigma
1 35 PRO 5 25 20 15 75.0 1.0 .
1 36 GLN 7 22 13 11 84.6 1.4 >sigma
1 37 ALA 3 33 16 13 81.3 1.3 >sigma
1 38 ILE 6 84 54 39 72.2 0.8 .
1 39 SER 4 31 18 12 66.7 0.5 .
1 40 SER 4 22 17 9 52.9 -0.1 .
1 41 VAL 5 37 46 22 47.8 -0.4 .
1 42 GLU 5 16 14 5 35.7 -1.0 >sigma
1 43 ASN 6 19 15 6 40.0 -0.8 .
1 44 ILE 6 29 49 13 26.5 -1.5 >sigma
1 45 GLU 5 32 24 15 62.5 0.3 .
1 46 GLY 3 22 14 12 85.7 1.5 >sigma
1 47 ASN 6 21 8 7 87.5 1.6 >sigma
1 48 GLY 3 27 11 10 90.9 1.8 >sigma
1 49 GLY 3 18 10 7 70.0 0.7 .
1 50 PRO 5 19 21 8 38.1 -0.9 .
1 51 GLY 3 17 13 11 84.6 1.4 >sigma
1 52 THR 4 45 35 25 71.4 0.8 .
1 53 ILE 6 37 52 18 34.6 -1.1 >sigma
1 54 LYS 7 7 26 2 7.7 -2.4 >sigma
1 55 LYS 7 13 40 5 12.5 -2.2 >sigma
1 56 ILE 6 45 50 20 40.0 -0.8 .
1 57 SER 4 30 21 12 57.1 0.1 .
1 58 PHE 7 42 44 18 40.9 -0.8 .
1 59 PRO 5 30 19 15 78.9 1.2 >sigma
1 60 GLU 5 13 8 5 62.5 0.3 .
1 61 GLY 3 9 8 5 62.5 0.3 .
1 62 PHE 7 16 25 10 40.0 -0.8 .
1 63 PRO 5 16 16 10 62.5 0.3 .
1 64 PHE 7 34 29 18 62.1 0.3 .
1 65 LYS 7 23 16 13 81.3 1.3 >sigma
1 66 TYR 6 35 39 18 46.2 -0.5 .
1 67 VAL 5 37 39 15 38.5 -0.9 .
1 68 LYS 7 5 43 3 7.0 -2.5 >sigma
1 69 ASP 4 0 21 0 0.0 -2.8 >sigma
1 70 ARG 7 22 34 13 38.2 -0.9 .
1 71 VAL 5 43 36 23 63.9 0.4 .
1 72 ASP 4 27 16 12 75.0 1.0 .
1 73 GLU 5 20 23 10 43.5 -0.6 .
1 74 VAL 5 33 35 14 40.0 -0.8 .
1 75 ASP 4 36 23 15 65.2 0.5 .
1 76 HIS 6 19 15 8 53.3 -0.1 .
1 77 THR 4 27 13 13 100.0 2.2 >sigma
1 78 ASN 6 32 24 18 75.0 1.0 .
1 79 PHE 7 43 33 18 54.5 -0.1 .
1 80 LYS 7 47 49 17 34.7 -1.1 >sigma
1 81 TYR 6 45 51 22 43.1 -0.6 .
1 82 ASN 6 23 32 14 43.8 -0.6 .
1 83 TYR 6 41 39 22 56.4 0.0 .
1 84 SER 4 25 20 11 55.0 -0.0 .
1 85 VAL 5 13 35 5 14.3 -2.1 >sigma
1 86 ILE 6 23 39 13 33.3 -1.1 >sigma
1 87 GLU 5 16 31 9 29.0 -1.3 >sigma
1 88 GLY 3 21 22 10 45.5 -0.5 .
1 89 GLY 3 28 14 12 85.7 1.5 >sigma
1 90 PRO 5 23 23 12 52.2 -0.2 .
1 91 ILE 6 55 58 27 46.6 -0.5 .
1 92 GLY 3 18 19 8 42.1 -0.7 .
1 93 ASP 4 11 12 4 33.3 -1.1 >sigma
1 94 THR 4 20 26 9 34.6 -1.1 >sigma
1 95 LEU 7 44 49 17 34.7 -1.1 >sigma
1 96 GLU 5 37 34 15 44.1 -0.6 .
1 97 LYS 7 39 36 19 52.8 -0.2 .
1 98 ILE 6 49 39 18 46.2 -0.5 .
1 99 SER 4 28 23 11 47.8 -0.4 .
1 100 ASN 6 26 22 8 36.4 -1.0 .
1 101 GLU 5 25 30 11 36.7 -1.0 .
1 102 ILE 6 44 57 20 35.1 -1.0 >sigma
1 103 LYS 7 42 51 14 27.5 -1.4 >sigma
1 104 ILE 6 32 64 10 15.6 -2.0 >sigma
1 105 VAL 5 36 38 15 39.5 -0.8 .
1 106 ALA 3 32 22 16 72.7 0.8 .
1 107 THR 4 40 20 15 75.0 1.0 .
1 108 PRO 5 14 8 7 87.5 1.6 >sigma
1 109 ASP 4 18 9 8 88.9 1.7 >sigma
1 110 GLY 3 15 8 7 87.5 1.6 >sigma
1 111 GLY 3 25 7 6 85.7 1.5 >sigma
1 112 SER 4 45 25 17 68.0 0.6 .
1 113 ILE 6 50 36 21 58.3 0.1 .
1 114 LEU 7 49 44 19 43.2 -0.6 .
1 115 LYS 7 27 40 13 32.5 -1.2 >sigma
1 116 ILE 6 49 40 17 42.5 -0.7 .
1 117 SER 4 27 22 11 50.0 -0.3 .
1 118 ASN 6 35 27 12 44.4 -0.6 .
1 119 LYS 7 32 35 13 37.1 -0.9 .
1 120 TYR 6 40 57 23 40.4 -0.8 .
1 121 HIS 6 35 32 17 53.1 -0.1 .
1 122 THR 4 55 29 20 69.0 0.7 .
1 123 LYS 7 35 32 12 37.5 -0.9 .
1 124 GLY 3 14 12 7 58.3 0.1 .
1 125 ASP 4 11 10 8 80.0 1.2 >sigma
1 126 HIS 6 30 22 12 54.5 -0.1 .
1 127 GLU 5 23 12 8 66.7 0.5 .
1 128 VAL 5 53 35 22 62.9 0.4 .
1 129 LYS 7 21 18 9 50.0 -0.3 .
1 130 ALA 3 21 12 10 83.3 1.4 >sigma
1 131 GLU 5 16 20 8 40.0 -0.8 .
1 132 GLN 7 29 24 15 62.5 0.3 .
1 133 VAL 5 55 40 27 67.5 0.6 .
1 134 LYS 7 21 24 9 37.5 -0.9 .
1 135 ALA 3 22 15 7 46.7 -0.5 .
1 136 SER 4 22 19 9 47.4 -0.4 .
1 137 LYS 7 19 24 10 41.7 -0.7 .
1 138 GLU 5 22 17 8 47.1 -0.4 .
1 139 MET 6 25 18 10 55.6 -0.0 .
1 140 GLY 3 17 15 9 60.0 0.2 .
1 141 GLU 5 21 22 14 63.6 0.4 .
1 142 THR 4 31 24 18 75.0 1.0 .
1 143 LEU 7 59 32 24 75.0 1.0 .
1 144 LEU 7 49 37 18 48.6 -0.4 .
1 145 ARG 7 23 26 15 57.7 0.1 .
1 146 ALA 3 35 26 18 69.2 0.7 .
1 147 VAL 5 44 54 21 38.9 -0.9 .
1 148 GLU 5 47 27 18 66.7 0.5 .
1 149 SER 4 18 16 7 43.8 -0.6 .
1 150 TYR 6 61 32 24 75.0 1.0 .
1 151 LEU 7 52 50 25 50.0 -0.3 .
1 152 LEU 7 35 22 11 50.0 -0.3 .
1 153 ALA 3 25 13 12 92.3 1.8 >sigma
1 154 HIS 6 26 15 14 93.3 1.9 >sigma
1 155 SER 4 7 10 7 70.0 0.7 .
1 156 ASP 4 9 9 5 55.6 -0.0 .
1 157 ALA 3 18 8 5 62.5 0.3 .
1 158 TYR 6 13 7 5 71.4 0.8 .
1 159 ASN 6 9 5 5 100.0 2.2 >sigma
stop_
save_