Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
610078 | 5kvp RC | 30139 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5kvp
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 161
_NOE_completeness_stats.Total_atom_count 2320
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 805
_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 36.8
_NOE_completeness_stats.Constraint_unexpanded_count 2431
_NOE_completeness_stats.Constraint_count 2450
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2098
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 98
_NOE_completeness_stats.Constraint_intraresidue_count 717
_NOE_completeness_stats.Constraint_surplus_count 10
_NOE_completeness_stats.Constraint_observed_count 1625
_NOE_completeness_stats.Constraint_expected_count 2091
_NOE_completeness_stats.Constraint_matched_count 770
_NOE_completeness_stats.Constraint_unmatched_count 855
_NOE_completeness_stats.Constraint_exp_nonobs_count 1321
_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 785 667 396 59.4 1.0 >sigma
medium-range 288 388 112 28.9 -0.4 .
long-range 552 1036 262 25.3 -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 59 28 0 20 4 0 3 0 0 1 . 0 47.5 47.5
shell 2.00 2.50 301 164 0 111 39 0 12 1 0 1 . 0 54.5 53.3
shell 2.50 3.00 344 144 0 48 56 1 32 0 1 6 . 0 41.9 47.7
shell 3.00 3.50 569 219 0 0 106 10 68 3 4 28 . 0 38.5 43.6
shell 3.50 4.00 818 215 0 0 9 8 128 8 14 47 . 1 26.3 36.8
shell 4.00 4.50 1420 361 0 0 0 0 159 42 26 132 . 2 25.4 32.2
shell 4.50 5.00 1768 272 0 0 0 0 5 33 29 194 . 11 15.4 26.6
shell 5.00 5.50 1948 139 0 0 0 0 0 1 2 125 . 11 7.1 21.3
shell 5.50 6.00 2257 78 0 0 0 0 0 0 0 57 . 21 3.5 17.1
shell 6.00 6.50 2536 5 0 0 0 0 0 0 0 1 . 4 0.2 13.5
shell 6.50 7.00 2814 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0
shell 7.00 7.50 3113 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1
shell 7.50 8.00 3316 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 8.00 8.50 3575 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.50 9.00 3903 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7
sums . . 28741 1625 0 179 214 19 407 88 76 592 . 50 . .
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 -2.0 >sigma
1 2 ARG 7 0 8 0 0.0 -2.0 >sigma
1 3 GLY 3 0 8 0 0.0 -2.0 >sigma
1 4 SER 4 0 7 0 0.0 -2.0 >sigma
1 5 HIS 6 0 8 0 0.0 -2.0 >sigma
1 6 HIS 6 0 8 0 0.0 -2.0 >sigma
1 7 HIS 6 0 7 0 0.0 -2.0 >sigma
1 8 HIS 6 0 7 0 0.0 -2.0 >sigma
1 9 HIS 6 0 8 0 0.0 -2.0 >sigma
1 10 HIS 6 0 7 0 0.0 -2.0 >sigma
1 11 GLY 3 0 6 0 0.0 -2.0 >sigma
1 12 SER 4 5 8 4 50.0 0.7 .
1 13 ALA 3 8 14 7 50.0 0.7 .
1 14 THR 4 9 11 6 54.5 0.9 .
1 15 TYR 6 12 15 6 40.0 0.1 .
1 16 THR 4 16 18 8 44.4 0.4 .
1 17 ARG 7 26 37 11 29.7 -0.4 .
1 18 PRO 5 7 27 3 11.1 -1.4 >sigma
1 19 LEU 7 29 43 17 39.5 0.1 .
1 20 ASP 4 23 20 15 75.0 2.0 >sigma
1 21 THR 4 34 28 20 71.4 1.8 >sigma
1 22 GLY 3 23 25 11 44.0 0.4 .
1 23 ASN 6 32 27 9 33.3 -0.2 .
1 24 ILE 6 27 50 12 24.0 -0.7 .
1 25 THR 4 20 13 7 53.8 0.9 .
1 26 THR 4 14 12 7 58.3 1.1 >sigma
1 27 GLY 3 9 9 4 44.4 0.4 .
1 28 PHE 7 26 57 9 15.8 -1.1 >sigma
1 29 ASN 6 14 18 6 33.3 -0.2 .
1 30 GLY 3 14 9 6 66.7 1.6 >sigma
1 31 TYR 6 13 26 7 26.9 -0.6 .
1 32 PRO 5 7 8 3 37.5 0.0 .
1 33 GLY 3 7 7 3 42.9 0.3 .
1 34 HIS 6 17 29 9 31.0 -0.3 .
1 35 VAL 5 15 30 7 23.3 -0.7 .
1 36 GLY 3 14 22 7 31.8 -0.3 .
1 37 VAL 5 37 46 18 39.1 0.1 .
1 38 ASP 4 28 22 11 50.0 0.7 .
1 39 TYR 6 35 65 19 29.2 -0.4 .
1 40 ALA 3 10 10 5 50.0 0.7 .
1 41 VAL 5 12 29 4 13.8 -1.2 >sigma
1 42 PRO 5 9 16 4 25.0 -0.7 .
1 43 VAL 5 22 40 12 30.0 -0.4 .
1 44 GLY 3 22 17 10 58.8 1.1 >sigma
1 45 THR 4 24 17 10 58.8 1.1 >sigma
1 46 PRO 5 24 27 14 51.9 0.8 .
1 47 VAL 5 28 37 13 35.1 -0.1 .
1 48 ARG 7 34 32 15 46.9 0.5 .
1 49 ALA 3 46 39 27 69.2 1.7 >sigma
1 50 VAL 5 20 31 10 32.3 -0.3 .
1 51 ALA 3 28 28 11 39.3 0.1 .
1 52 ASN 6 25 37 14 37.8 0.0 .
1 53 GLY 3 23 17 13 76.5 2.1 >sigma
1 54 THR 4 27 29 9 31.0 -0.3 .
1 55 VAL 5 55 71 26 36.6 -0.0 .
1 56 LYS 7 29 47 14 29.8 -0.4 .
1 57 PHE 7 34 42 19 45.2 0.4 .
1 58 ALA 3 21 32 7 21.9 -0.8 .
1 59 GLY 3 21 25 10 40.0 0.1 .
1 60 ASN 6 28 29 10 34.5 -0.2 .
1 61 GLY 3 19 23 8 34.8 -0.1 .
1 62 ALA 3 14 17 8 47.1 0.5 .
1 63 ASN 6 18 11 9 81.8 2.4 >sigma
1 64 HIS 6 16 21 7 33.3 -0.2 .
1 65 PRO 5 24 29 9 31.0 -0.3 .
1 66 TRP 10 16 14 7 50.0 0.7 .
1 67 MET 6 13 21 8 38.1 0.0 .
1 68 LEU 7 21 29 10 34.5 -0.2 .
1 69 TRP 10 16 47 6 12.8 -1.3 >sigma
1 70 MET 6 0 12 0 0.0 -2.0 >sigma
1 71 ALA 3 2 16 2 12.5 -1.3 >sigma
1 72 GLY 3 2 14 2 14.3 -1.2 >sigma
1 73 ASN 6 20 38 11 28.9 -0.4 .
1 74 ALA 3 18 24 11 45.8 0.5 .
1 75 VAL 5 29 63 19 30.2 -0.4 .
1 76 LEU 7 35 45 21 46.7 0.5 .
1 77 ILE 6 54 65 25 38.5 0.1 .
1 78 GLN 7 36 41 20 48.8 0.6 .
1 79 HIS 6 23 36 10 27.8 -0.5 .
1 80 ALA 3 15 16 6 37.5 0.0 .
1 81 ASP 4 12 20 7 35.0 -0.1 .
1 82 GLY 3 17 20 11 55.0 0.9 .
1 83 MET 6 22 43 13 30.2 -0.4 .
1 84 HIS 6 35 27 14 51.9 0.8 .
1 85 THR 4 33 29 14 48.3 0.6 .
1 86 GLY 3 25 21 10 47.6 0.5 .
1 87 TYR 6 46 54 24 44.4 0.4 .
1 88 ALA 3 18 25 8 32.0 -0.3 .
1 89 HIS 6 10 19 5 26.3 -0.6 .
1 90 LEU 7 37 68 15 22.1 -0.8 .
1 91 SER 4 22 32 10 31.3 -0.3 .
1 92 LYS 7 29 36 14 38.9 0.1 .
1 93 ILE 6 36 67 18 26.9 -0.6 .
1 94 SER 4 29 20 12 60.0 1.2 >sigma
1 95 VAL 5 30 52 12 23.1 -0.8 .
1 96 SER 4 18 19 6 31.6 -0.3 .
1 97 THR 4 25 22 13 59.1 1.2 >sigma
1 98 ASP 4 14 14 9 64.3 1.4 >sigma
1 99 SER 4 22 20 11 55.0 0.9 .
1 100 THR 4 14 14 7 50.0 0.7 .
1 101 VAL 5 25 55 15 27.3 -0.5 .
1 102 LYS 7 20 26 9 34.6 -0.1 .
1 103 GLN 7 43 39 20 51.3 0.7 .
1 104 GLY 3 20 22 10 45.5 0.4 .
1 105 GLN 7 37 33 16 48.5 0.6 .
1 106 ILE 6 39 35 20 57.1 1.1 >sigma
1 107 ILE 6 49 57 26 45.6 0.4 .
1 108 GLY 3 22 26 9 34.6 -0.1 .
1 109 TYR 6 34 43 19 44.2 0.4 .
1 110 THR 4 26 34 12 35.3 -0.1 .
1 111 GLY 3 21 31 8 25.8 -0.6 .
1 112 ALA 3 15 26 8 30.8 -0.3 .
1 113 THR 4 12 23 8 34.8 -0.1 .
1 114 GLY 3 2 10 0 0.0 -2.0 >sigma
1 115 GLN 7 1 5 0 0.0 -2.0 >sigma
1 116 VAL 5 1 13 1 7.7 -1.6 >sigma
1 117 THR 4 1 8 1 12.5 -1.3 >sigma
1 118 GLY 3 1 9 1 11.1 -1.4 >sigma
1 119 PRO 5 13 34 10 29.4 -0.4 .
1 120 HIS 6 23 27 8 29.6 -0.4 .
1 121 LEU 7 40 59 19 32.2 -0.3 .
1 122 HIS 6 27 34 12 35.3 -0.1 .
1 123 PHE 7 34 52 15 28.8 -0.4 .
1 124 GLU 5 19 26 9 34.6 -0.1 .
1 125 MET 6 30 34 11 32.4 -0.3 .
1 126 LEU 7 38 59 17 28.8 -0.5 .
1 127 PRO 5 32 37 14 37.8 0.0 .
1 128 ALA 3 21 17 8 47.1 0.5 .
1 129 ASN 6 24 12 11 91.7 2.9 >sigma
1 130 PRO 5 37 42 16 38.1 0.0 .
1 131 ASN 6 30 20 9 45.0 0.4 .
1 132 TRP 10 36 31 16 51.6 0.8 .
1 133 GLN 7 27 18 13 72.2 1.8 >sigma
1 134 ASN 6 15 8 5 62.5 1.3 >sigma
1 135 GLY 3 13 8 5 62.5 1.3 >sigma
1 136 PHE 7 29 30 13 43.3 0.3 .
1 137 SER 4 28 21 11 52.4 0.8 .
1 138 GLY 3 28 30 12 40.0 0.1 .
1 139 ARG 7 19 58 9 15.5 -1.2 >sigma
1 140 ILE 6 24 24 8 33.3 -0.2 .
1 141 ASP 4 11 17 3 17.6 -1.0 >sigma
1 142 PRO 5 22 45 14 31.1 -0.3 .
1 143 THR 4 26 26 13 50.0 0.7 .
1 144 GLY 3 14 11 6 54.5 0.9 .
1 145 TYR 6 32 35 14 40.0 0.1 .
1 146 ILE 6 42 45 16 35.6 -0.1 .
1 147 ALA 3 30 19 14 73.7 1.9 >sigma
1 148 ASN 6 23 17 11 64.7 1.5 >sigma
1 149 ALA 3 21 17 9 52.9 0.8 .
1 150 PRO 5 10 15 5 33.3 -0.2 .
1 151 VAL 5 25 15 9 60.0 1.2 >sigma
1 152 PHE 7 23 35 10 28.6 -0.5 .
1 153 ASN 6 17 12 6 50.0 0.7 .
1 154 GLY 3 14 12 8 66.7 1.6 >sigma
1 155 THR 4 7 11 4 36.4 -0.1 .
1 156 THR 4 6 8 4 50.0 0.7 .
1 157 PRO 5 10 13 8 61.5 1.3 >sigma
1 158 THR 4 7 16 7 43.8 0.3 .
1 159 GLU 5 6 8 4 50.0 0.7 .
stop_
save_