Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612778 | 5mmu RC | 25968 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5mmu
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2462
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 841
_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 29.2
_NOE_completeness_stats.Constraint_unexpanded_count 1938
_NOE_completeness_stats.Constraint_count 1938
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2447
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 130
_NOE_completeness_stats.Constraint_intraresidue_count 389
_NOE_completeness_stats.Constraint_surplus_count 92
_NOE_completeness_stats.Constraint_observed_count 1327
_NOE_completeness_stats.Constraint_expected_count 2393
_NOE_completeness_stats.Constraint_matched_count 699
_NOE_completeness_stats.Constraint_unmatched_count 628
_NOE_completeness_stats.Constraint_exp_nonobs_count 1694
_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 634 737 401 54.4 1.0 >sigma
medium-range 293 543 110 20.3 -0.4 .
long-range 400 1113 188 16.9 -0.6 .
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 28 17 0 0 4 0 10 0 3 0 . 0 60.7 60.7
shell 2.00 2.50 306 160 0 0 42 0 89 0 28 0 . 1 52.3 53.0
shell 2.50 3.00 381 141 0 0 6 0 73 0 55 0 . 7 37.0 44.5
shell 3.00 3.50 618 158 0 0 0 0 47 0 96 0 . 15 25.6 35.7
shell 3.50 4.00 1060 223 0 0 0 0 42 0 149 0 . 32 21.0 29.2
shell 4.00 4.50 1609 234 0 0 0 0 3 0 143 0 . 88 14.5 23.3
shell 4.50 5.00 2209 202 0 0 0 0 0 0 55 0 . 147 9.1 18.3
shell 5.00 5.50 2376 113 0 0 0 0 0 0 2 0 . 111 4.8 14.5
shell 5.50 6.00 2853 61 0 0 0 0 0 0 0 0 . 61 2.1 11.4
shell 6.00 6.50 3154 16 0 0 0 0 0 0 0 0 . 16 0.5 9.1
shell 6.50 7.00 3586 2 0 0 0 0 0 0 0 0 . 2 0.1 7.3
shell 7.00 7.50 3741 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 7.50 8.00 4231 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 8.00 8.50 4505 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.50 9.00 4773 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
sums . . 35430 1327 0 0 52 0 264 0 531 0 . 480 . .
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 2 2 2 100.0 4.7 >sigma
1 2 VAL 5 21 29 14 48.3 1.1 >sigma
1 3 TYR 6 13 20 8 40.0 0.5 .
1 4 THR 4 15 17 8 47.1 1.0 >sigma
1 5 PHE 7 14 18 6 33.3 0.1 .
1 6 GLU 5 10 18 6 33.3 0.1 .
1 7 ASN 6 15 20 6 30.0 -0.2 .
1 8 GLU 5 7 17 4 23.5 -0.6 .
1 9 PHE 7 8 13 4 30.8 -0.1 .
1 10 THR 4 13 18 7 38.9 0.4 .
1 11 SER 4 18 23 10 43.5 0.8 .
1 12 GLU 5 10 13 4 30.8 -0.1 .
1 13 ILE 6 31 71 24 33.8 0.1 .
1 14 PRO 5 0 25 0 0.0 -2.3 >sigma
1 15 PRO 5 8 38 3 7.9 -1.7 >sigma
1 16 SER 4 13 22 5 22.7 -0.7 .
1 17 ARG 7 25 77 13 16.9 -1.1 >sigma
1 18 LEU 7 31 67 17 25.4 -0.5 .
1 19 PHE 7 24 58 12 20.7 -0.8 .
1 20 LYS 7 43 65 22 33.8 0.1 .
1 21 ALA 3 31 36 14 38.9 0.4 .
1 22 PHE 7 18 45 11 24.4 -0.6 .
1 23 VAL 5 21 46 15 32.6 0.0 .
1 24 LEU 7 22 43 13 30.2 -0.2 .
1 25 ASP 4 9 29 5 17.2 -1.1 >sigma
1 26 ALA 3 9 39 7 17.9 -1.0 >sigma
1 27 ASP 4 16 24 5 20.8 -0.8 .
1 28 ASN 6 15 16 5 31.3 -0.1 .
1 29 LEU 7 26 74 15 20.3 -0.8 .
1 30 ILE 6 0 63 0 0.0 -2.3 >sigma
1 31 PRO 5 4 29 2 6.9 -1.8 >sigma
1 32 LYS 7 20 29 11 37.9 0.4 .
1 33 ILE 6 30 69 18 26.1 -0.4 .
1 34 ALA 3 18 40 12 30.0 -0.2 .
1 35 PRO 5 7 14 4 28.6 -0.3 .
1 36 GLN 7 14 14 8 57.1 1.7 >sigma
1 37 ALA 3 14 33 7 21.2 -0.8 .
1 38 ILE 6 19 43 10 23.3 -0.6 .
1 39 LYS 7 20 28 10 35.7 0.2 .
1 40 GLN 7 24 31 14 45.2 0.9 .
1 41 ALA 3 16 31 9 29.0 -0.2 .
1 42 GLU 5 12 19 5 26.3 -0.4 .
1 43 ILE 6 21 43 11 25.6 -0.5 .
1 44 LEU 7 20 42 13 31.0 -0.1 .
1 45 GLU 5 22 26 15 57.7 1.7 >sigma
1 46 GLY 3 15 9 4 44.4 0.8 .
1 47 ASN 6 17 21 9 42.9 0.7 .
1 48 GLY 3 19 24 9 37.5 0.3 .
1 49 GLY 3 15 21 10 47.6 1.0 >sigma
1 50 PRO 5 13 21 6 28.6 -0.3 .
1 51 GLY 3 16 8 6 75.0 2.9 >sigma
1 52 THR 4 29 44 17 38.6 0.4 .
1 53 ILE 6 30 52 16 30.8 -0.1 .
1 54 LYS 7 22 62 14 22.6 -0.7 .
1 55 LYS 7 20 41 12 29.3 -0.2 .
1 56 ILE 6 19 41 10 24.4 -0.6 .
1 57 THR 4 21 14 7 50.0 1.2 >sigma
1 58 PHE 7 20 38 9 23.7 -0.6 .
1 59 GLY 3 11 17 6 35.3 0.2 .
1 60 GLU 5 7 8 5 62.5 2.1 >sigma
1 61 GLY 3 6 9 3 33.3 0.1 .
1 62 SER 4 4 13 2 15.4 -1.2 >sigma
1 63 GLN 7 1 12 1 8.3 -1.7 >sigma
1 64 TYR 6 8 24 6 25.0 -0.5 .
1 65 GLY 3 9 11 6 54.5 1.5 >sigma
1 66 TYR 6 9 13 6 46.2 0.9 .
1 67 VAL 5 16 37 7 18.9 -0.9 .
1 68 LYS 7 18 36 7 19.4 -0.9 .
1 69 HIS 6 19 20 8 40.0 0.5 .
1 70 ARG 7 22 29 9 31.0 -0.1 .
1 71 ILE 6 20 55 14 25.5 -0.5 .
1 72 ASP 4 10 15 7 46.7 1.0 .
1 73 SER 4 18 17 9 52.9 1.4 >sigma
1 74 ILE 6 24 51 13 25.5 -0.5 .
1 75 ASP 4 23 20 11 55.0 1.6 >sigma
1 76 GLU 5 22 23 10 43.5 0.8 .
1 77 ALA 3 15 13 10 76.9 3.1 >sigma
1 78 SER 4 20 24 9 37.5 0.3 .
1 79 TYR 6 28 26 8 30.8 -0.1 .
1 80 SER 4 25 24 10 41.7 0.6 .
1 81 TYR 6 12 34 4 11.8 -1.4 >sigma
1 82 SER 4 20 22 7 31.8 -0.0 .
1 83 TYR 6 17 37 8 21.6 -0.8 .
1 84 THR 4 19 28 10 35.7 0.2 .
1 85 LEU 7 17 44 9 20.5 -0.8 .
1 86 ILE 6 17 35 9 25.7 -0.5 .
1 87 GLU 5 19 26 10 38.5 0.4 .
1 88 GLY 3 19 18 7 38.9 0.4 .
1 89 ASP 4 10 12 5 41.7 0.6 .
1 90 ALA 3 13 26 8 30.8 -0.1 .
1 91 LEU 7 29 58 17 29.3 -0.2 .
1 92 THR 4 15 20 6 30.0 -0.2 .
1 93 ASP 4 8 12 6 50.0 1.2 >sigma
1 94 THR 4 11 24 7 29.2 -0.2 .
1 95 ILE 6 24 64 12 18.8 -1.0 .
1 96 GLU 5 15 32 9 28.1 -0.3 .
1 97 LYS 7 17 34 11 32.4 -0.0 .
1 98 ILE 6 20 62 12 19.4 -0.9 .
1 99 SER 4 9 21 6 28.6 -0.3 .
1 100 TYR 6 13 27 6 22.2 -0.7 .
1 101 GLU 5 19 24 7 29.2 -0.2 .
1 102 THR 4 22 31 6 19.4 -0.9 .
1 103 LYS 7 17 38 5 13.2 -1.3 >sigma
1 104 LEU 7 24 62 12 19.4 -0.9 .
1 105 VAL 5 22 37 8 21.6 -0.8 .
1 106 ALA 3 15 17 6 35.3 0.2 .
1 107 CYS 4 14 23 7 30.4 -0.1 .
1 108 GLY 3 0 6 0 0.0 -2.3 >sigma
1 109 SER 4 2 12 1 8.3 -1.7 >sigma
1 110 GLY 3 12 12 6 50.0 1.2 >sigma
1 111 SER 4 26 34 12 35.3 0.2 .
1 112 THR 4 28 30 14 46.7 1.0 .
1 113 ILE 6 24 46 15 32.6 0.0 .
1 114 LYS 7 15 38 5 13.2 -1.3 >sigma
1 115 SER 4 12 23 7 30.4 -0.1 .
1 116 ILE 6 25 42 13 31.0 -0.1 .
1 117 SER 4 15 20 7 35.0 0.2 .
1 118 HIS 6 14 28 9 32.1 -0.0 .
1 119 TYR 6 19 48 11 22.9 -0.7 .
1 120 HIS 6 14 21 7 33.3 0.1 .
1 121 THR 4 13 31 7 22.6 -0.7 .
1 122 LYS 7 11 40 6 15.0 -1.2 >sigma
1 123 GLY 3 2 8 1 12.5 -1.4 >sigma
1 124 ASN 6 3 9 2 22.2 -0.7 .
1 125 ILE 6 11 43 8 18.6 -1.0 .
1 126 GLU 5 8 15 5 33.3 0.1 .
1 127 ILE 6 7 49 4 8.2 -1.7 >sigma
1 128 LYS 7 17 26 12 46.2 0.9 .
1 129 GLU 5 15 21 11 52.4 1.4 >sigma
1 130 GLU 5 12 25 10 40.0 0.5 .
1 131 HIS 6 21 30 14 46.7 1.0 .
1 132 VAL 5 15 32 11 34.4 0.1 .
1 133 LYS 7 11 25 7 28.0 -0.3 .
1 134 VAL 5 13 24 9 37.5 0.3 .
1 135 GLY 3 12 16 7 43.8 0.8 .
1 136 LYS 7 12 20 8 40.0 0.5 .
1 137 GLU 5 13 19 7 36.8 0.3 .
1 138 LYS 7 12 37 8 21.6 -0.8 .
1 139 ALA 3 23 22 12 54.5 1.5 >sigma
1 140 HIS 6 11 18 5 27.8 -0.3 .
1 141 GLY 3 18 18 8 44.4 0.8 .
1 142 LEU 7 28 57 14 24.6 -0.6 .
1 143 PHE 7 18 24 8 33.3 0.1 .
1 144 LYS 7 25 20 11 55.0 1.6 >sigma
1 145 LEU 7 38 54 16 29.6 -0.2 .
1 146 ILE 6 34 75 21 28.0 -0.3 .
1 147 GLU 5 20 32 15 46.9 1.0 .
1 148 SER 4 16 20 9 45.0 0.9 .
1 149 TYR 6 24 53 11 20.8 -0.8 .
1 150 LEU 7 42 80 25 31.3 -0.1 .
1 151 LYS 7 34 42 17 40.5 0.5 .
1 152 ASP 4 19 14 8 57.1 1.7 >sigma
1 153 HIS 6 15 15 7 46.7 1.0 .
1 154 PRO 5 10 31 5 16.1 -1.1 >sigma
1 155 ASP 4 15 17 9 52.9 1.4 >sigma
1 156 ALA 3 18 21 6 28.6 -0.3 .
1 157 TYR 6 14 24 9 37.5 0.3 .
1 158 ASN 6 21 21 8 38.1 0.4 .
stop_
save_