Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623921 | 6f0y RC | 34201 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6f0y
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 187
_NOE_completeness_stats.Total_atom_count 2961
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1028
_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 58.2
_NOE_completeness_stats.Constraint_unexpanded_count 6121
_NOE_completeness_stats.Constraint_count 8624
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3347
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 119
_NOE_completeness_stats.Constraint_intraresidue_count 1478
_NOE_completeness_stats.Constraint_surplus_count 1236
_NOE_completeness_stats.Constraint_observed_count 5791
_NOE_completeness_stats.Constraint_expected_count 2868
_NOE_completeness_stats.Constraint_matched_count 1669
_NOE_completeness_stats.Constraint_unmatched_count 4122
_NOE_completeness_stats.Constraint_exp_nonobs_count 1199
_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 1577 717 534 74.5 0.8 .
medium-range 1031 462 244 52.8 0.2 .
long-range 3183 1545 891 57.7 0.3 .
intermolecular 0 144 0 0.0 -1.3 >sigma
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 67 51 5 7 7 6 4 1 3 0 . 0 76.1 76.1
shell 2.00 2.50 387 292 25 69 103 34 27 8 7 8 . 6 75.5 75.6
shell 2.50 3.00 478 315 4 27 77 85 56 29 14 9 . 14 65.9 70.6
shell 3.00 3.50 767 419 0 8 26 67 105 79 60 24 . 50 54.6 63.4
shell 3.50 4.00 1169 592 0 1 5 47 90 115 114 84 . 136 50.6 58.2
shell 4.00 4.50 1962 802 0 0 3 20 46 119 150 135 . 329 40.9 51.2
shell 4.50 5.00 2568 761 0 0 1 9 23 50 93 114 . 471 29.6 43.7
shell 5.00 5.50 3041 683 0 0 0 2 10 32 67 88 . 484 22.5 37.5
shell 5.50 6.00 3562 555 0 0 0 1 3 15 54 54 . 428 15.6 31.9
shell 6.00 6.50 4013 444 0 0 0 2 0 7 31 39 . 365 11.1 27.3
shell 6.50 7.00 4507 348 0 0 0 0 0 5 16 33 . 294 7.7 23.4
shell 7.00 7.50 4956 195 0 0 0 0 0 0 10 15 . 170 3.9 19.9
shell 7.50 8.00 5348 143 0 0 0 0 0 1 6 7 . 129 2.7 17.1
shell 8.00 8.50 5686 92 0 0 0 0 0 0 3 7 . 82 1.6 14.8
shell 8.50 9.00 6084 44 0 0 0 0 0 0 0 1 . 43 0.7 12.9
sums . . 44595 5736 34 112 222 273 364 461 628 618 . 3,001 . .
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 6 4 1 25.0 -1.4 >sigma
1 2 ALA 3 25 15 10 66.7 0.3 .
1 3 MET 6 26 20 7 35.0 -1.0 >sigma
1 4 GLY 3 24 6 6 100.0 1.7 >sigma
1 5 SER 4 63 17 13 76.5 0.7 .
1 6 ILE 6 158 57 41 71.9 0.5 .
1 7 VAL 5 118 56 36 64.3 0.2 .
1 8 SER 4 103 17 15 88.2 1.2 >sigma
1 9 LEU 7 169 65 42 64.6 0.2 .
1 10 LEU 7 77 42 30 71.4 0.5 .
1 11 GLY 3 37 15 13 86.7 1.1 >sigma
1 12 ILE 6 145 55 36 65.5 0.3 .
1 13 LYS 7 59 27 14 51.9 -0.3 .
1 14 VAL 5 95 43 28 65.1 0.2 .
1 15 LEU 7 70 46 29 63.0 0.2 .
1 16 ASN 6 39 16 13 81.3 0.9 .
1 17 ASN 6 51 21 8 38.1 -0.9 .
1 18 PRO 5 32 13 8 61.5 0.1 .
1 19 ALA 3 65 24 16 66.7 0.3 .
1 20 LYS 7 77 29 17 58.6 -0.0 .
1 21 PHE 7 92 67 39 58.2 -0.0 .
1 22 THR 4 68 24 19 79.2 0.8 .
1 23 ASP 4 32 18 11 61.1 0.1 .
1 24 PRO 5 35 18 10 55.6 -0.2 .
1 25 TYR 6 87 48 29 60.4 0.1 .
1 26 GLU 5 62 30 17 56.7 -0.1 .
1 27 PHE 7 131 63 38 60.3 0.0 .
1 28 GLU 5 46 38 17 44.7 -0.6 .
1 29 ILE 6 153 65 41 63.1 0.2 .
1 30 THR 4 97 33 25 75.8 0.7 .
1 31 PHE 7 103 79 41 51.9 -0.3 .
1 32 GLU 5 62 33 22 66.7 0.3 .
1 33 CYS 4 69 32 22 68.8 0.4 .
1 34 LEU 7 88 47 26 55.3 -0.2 .
1 35 GLU 5 84 30 23 76.7 0.7 .
1 36 SER 4 62 13 12 92.3 1.4 >sigma
1 37 LEU 7 140 60 34 56.7 -0.1 .
1 38 LYS 7 42 23 11 47.8 -0.5 .
1 39 HIS 6 41 21 14 66.7 0.3 .
1 40 ASP 4 47 17 11 64.7 0.2 .
1 41 LEU 7 146 67 39 58.2 -0.0 .
1 42 GLU 5 44 32 17 53.1 -0.3 .
1 43 TRP 10 139 80 52 65.0 0.2 .
1 44 LYS 7 121 45 27 60.0 0.0 .
1 45 LEU 7 173 61 46 75.4 0.7 .
1 46 THR 4 75 35 28 80.0 0.9 .
1 47 TYR 6 90 51 31 60.8 0.1 .
1 48 VAL 5 93 41 22 53.7 -0.2 .
1 49 GLY 3 14 17 4 23.5 -1.5 >sigma
1 50 SER 4 34 17 12 70.6 0.5 .
1 51 SER 4 29 13 10 76.9 0.7 .
1 52 ARG 7 44 15 11 73.3 0.6 .
1 53 SER 4 61 24 13 54.2 -0.2 .
1 54 LEU 7 54 10 7 70.0 0.4 .
1 55 ASP 4 49 11 7 63.6 0.2 .
1 56 HIS 6 25 8 6 75.0 0.7 .
1 57 ASP 4 38 16 12 75.0 0.7 .
1 58 GLN 7 84 44 27 61.4 0.1 .
1 59 GLU 5 51 19 16 84.2 1.0 >sigma
1 60 LEU 7 86 58 34 58.6 -0.0 .
1 61 ASP 4 51 27 22 81.5 0.9 .
1 62 SER 4 57 29 21 72.4 0.5 .
1 63 ILE 6 121 63 34 54.0 -0.2 .
1 64 LEU 7 51 43 17 39.5 -0.8 .
1 65 VAL 5 124 61 26 42.6 -0.7 .
1 66 GLY 3 38 19 11 57.9 -0.1 .
1 67 PRO 5 23 7 7 100.0 1.7 >sigma
1 68 VAL 5 116 63 42 66.7 0.3 .
1 69 PRO 5 31 18 9 50.0 -0.4 .
1 70 VAL 5 71 24 21 87.5 1.2 >sigma
1 71 GLY 3 41 9 9 100.0 1.7 >sigma
1 72 VAL 5 59 35 20 57.1 -0.1 .
1 73 ASN 6 42 41 16 39.0 -0.8 .
1 74 LYS 7 52 50 15 30.0 -1.2 >sigma
1 75 PHE 7 70 64 22 34.4 -1.0 >sigma
1 76 VAL 5 53 25 14 56.0 -0.1 .
1 77 PHE 7 147 61 43 70.5 0.5 .
1 78 SER 4 49 12 12 100.0 1.7 >sigma
1 79 ALA 3 82 29 27 93.1 1.4 >sigma
1 80 ASP 4 17 13 7 53.8 -0.2 .
1 81 PRO 5 28 31 11 35.5 -1.0 .
1 82 PRO 5 27 40 12 30.0 -1.2 >sigma
1 83 SER 4 42 18 14 77.8 0.8 .
1 84 ALA 3 62 33 25 75.8 0.7 .
1 85 GLU 5 59 18 15 83.3 1.0 >sigma
1 86 LEU 7 83 36 25 69.4 0.4 .
1 87 ILE 6 130 64 35 54.7 -0.2 .
1 88 PRO 5 32 19 9 47.4 -0.5 .
1 89 ALA 3 42 34 24 70.6 0.5 .
1 90 SER 4 31 11 8 72.7 0.6 .
1 91 GLU 5 38 27 5 18.5 -1.7 >sigma
1 92 LEU 7 111 68 35 51.5 -0.3 .
1 93 VAL 5 39 39 11 28.2 -1.3 >sigma
1 94 SER 4 10 16 2 12.5 -1.9 >sigma
1 95 VAL 5 45 24 13 54.2 -0.2 .
1 96 THR 4 45 36 20 55.6 -0.2 .
1 97 VAL 5 80 41 28 68.3 0.4 .
1 98 ILE 6 150 60 42 70.0 0.4 .
1 99 LEU 7 129 44 25 56.8 -0.1 .
1 100 LEU 7 158 64 42 65.6 0.3 .
1 101 SER 4 70 22 18 81.8 0.9 .
1 102 CYS 4 43 24 10 41.7 -0.7 .
1 103 SER 4 72 24 14 58.3 -0.0 .
1 104 TYR 6 82 56 24 42.9 -0.7 .
1 105 ASP 4 28 12 6 50.0 -0.4 .
1 106 GLY 3 18 12 8 66.7 0.3 .
1 107 ARG 7 40 40 20 50.0 -0.4 .
1 108 GLU 5 45 20 13 65.0 0.2 .
1 109 PHE 7 90 45 25 55.6 -0.2 .
1 110 VAL 5 165 55 35 63.6 0.2 .
1 111 ARG 7 108 45 28 62.2 0.1 .
1 112 VAL 5 133 54 39 72.2 0.5 .
1 113 GLY 3 38 20 12 60.0 0.0 .
1 114 TYR 6 116 54 38 70.4 0.5 .
1 115 TYR 6 73 37 17 45.9 -0.5 .
1 116 VAL 5 107 49 32 65.3 0.3 .
1 117 ASN 6 66 34 22 64.7 0.2 .
1 118 ASN 6 27 22 6 27.3 -1.3 >sigma
1 119 GLU 5 53 30 19 63.3 0.2 .
1 120 TYR 6 94 61 35 57.4 -0.1 .
1 121 ASP 4 47 16 13 81.3 0.9 .
1 122 GLU 5 74 31 20 64.5 0.2 .
1 123 GLU 5 52 24 16 66.7 0.3 .
1 124 GLU 5 64 27 21 77.8 0.8 .
1 125 LEU 7 135 54 35 64.8 0.2 .
1 126 ARG 7 77 40 23 57.5 -0.1 .
1 127 GLU 5 52 23 18 78.3 0.8 .
1 128 ASN 6 57 18 16 88.9 1.2 >sigma
1 129 PRO 5 23 13 8 61.5 0.1 .
1 130 PRO 5 43 26 16 61.5 0.1 .
1 131 ALA 3 24 12 8 66.7 0.3 .
1 132 LYS 7 52 15 12 80.0 0.9 .
1 133 VAL 5 119 50 36 72.0 0.5 .
1 134 GLN 7 106 33 26 78.8 0.8 .
1 135 VAL 5 128 50 40 80.0 0.9 .
1 136 ASP 4 57 15 13 86.7 1.1 >sigma
1 137 HIS 6 55 29 14 48.3 -0.5 .
1 138 ILE 6 167 71 49 69.0 0.4 .
1 139 VAL 5 110 39 31 79.5 0.8 .
1 140 ARG 7 53 51 16 31.4 -1.2 >sigma
1 141 ASN 6 56 33 18 54.5 -0.2 .
1 142 ILE 6 117 60 32 53.3 -0.2 .
1 143 LEU 7 111 46 32 69.6 0.4 .
1 144 ALA 3 57 27 22 81.5 0.9 .
1 145 GLU 5 46 22 18 81.8 0.9 .
1 146 LYS 7 54 43 20 46.5 -0.5 .
1 147 PRO 5 50 19 17 89.5 1.3 >sigma
1 148 ARG 7 66 18 14 77.8 0.8 .
1 149 VAL 5 72 33 20 60.6 0.1 .
1 150 THR 4 70 24 19 79.2 0.8 .
1 151 ARG 7 46 20 9 45.0 -0.6 .
1 152 PHE 7 82 29 22 75.9 0.7 .
1 153 ASN 6 28 6 6 100.0 1.7 >sigma
1 154 ILE 6 122 59 39 66.1 0.3 .
1 155 VAL 5 54 29 16 55.2 -0.2 .
1 156 TRP 10 105 70 32 45.7 -0.6 .
1 157 ASP 4 35 15 8 53.3 -0.2 .
1 158 ASN 6 61 11 6 54.5 -0.2 .
1 159 GLU 5 50 16 9 56.3 -0.1 .
1 160 ASN 6 38 8 5 62.5 0.1 .
1 161 GLU 5 33 8 4 50.0 -0.4 .
1 162 GLY 3 28 6 4 66.7 0.3 .
1 163 ASP 4 33 6 4 66.7 0.3 .
1 164 LEU 7 37 9 6 66.7 0.3 .
1 165 TYR 6 30 11 9 81.8 0.9 .
1 166 PRO 5 12 8 7 87.5 1.2 >sigma
1 167 PRO 5 9 5 5 100.0 1.7 >sigma
1 168 GLU 5 8 4 4 100.0 1.7 >sigma
1 169 GLN 7 10 8 6 75.0 0.7 .
1 170 PRO 5 14 6 4 66.7 0.3 .
1 171 GLY 3 11 4 4 100.0 1.7 >sigma
1 172 VAL 5 8 3 3 100.0 1.7 >sigma
2 1 LEU 7 0 5 0 0.0 -2.5 >sigma
2 2 ALA 3 0 9 0 0.0 -2.5 >sigma
2 3 ILE 6 0 34 0 0.0 -2.5 >sigma
2 4 THR 4 0 26 0 0.0 -2.5 >sigma
2 5 MET 6 0 25 0 0.0 -2.5 >sigma
2 6 LEU 7 0 54 0 0.0 -2.5 >sigma
2 7 LYS 7 0 10 0 0.0 -2.5 >sigma
2 8 PRO 5 0 40 0 0.0 -2.5 >sigma
2 9 ARG 7 0 14 0 0.0 -2.5 >sigma
2 10 LYS 7 0 20 0 0.0 -2.5 >sigma
2 11 LYS 7 0 25 0 0.0 -2.5 >sigma
2 12 ALA 3 0 6 0 0.0 -2.5 >sigma
2 13 LYS 7 0 11 0 0.0 -2.5 >sigma
2 14 ALA 3 0 8 0 0.0 -2.5 >sigma
2 15 LEU 7 0 3 0 0.0 -2.5 >sigma
stop_
save_