Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555502 | 2rsx RC | 11507 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rsx
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 2524
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 885
_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 57.4
_NOE_completeness_stats.Constraint_unexpanded_count 3254
_NOE_completeness_stats.Constraint_count 3618
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2557
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 497
_NOE_completeness_stats.Constraint_intraresidue_count 525
_NOE_completeness_stats.Constraint_surplus_count 226
_NOE_completeness_stats.Constraint_observed_count 2370
_NOE_completeness_stats.Constraint_expected_count 2373
_NOE_completeness_stats.Constraint_matched_count 1361
_NOE_completeness_stats.Constraint_unmatched_count 1009
_NOE_completeness_stats.Constraint_exp_nonobs_count 1012
_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 724 637 379 59.5 0.3 .
medium-range 540 495 300 60.6 0.7 .
long-range 1106 1241 682 55.0 -1.0 >sigma
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 10 8 0 0 0 0 2 4 1 1 . 0 80.0 80.0
shell 2.00 2.50 279 227 0 0 4 60 44 63 38 12 . 6 81.4 81.3
shell 2.50 3.00 485 353 0 0 1 36 86 113 76 31 . 10 72.8 76.0
shell 3.00 3.50 598 333 0 0 0 4 40 83 97 70 . 39 55.7 67.1
shell 3.50 4.00 1001 440 0 0 0 1 29 96 138 101 . 75 44.0 57.4
shell 4.00 4.50 1533 500 0 0 0 0 4 57 172 138 . 129 32.6 47.6
shell 4.50 5.00 2159 292 0 0 1 2 5 7 63 49 . 165 13.5 35.5
shell 5.00 5.50 2448 128 0 0 0 0 0 5 5 25 . 93 5.2 26.8
shell 5.50 6.00 2935 41 0 0 0 0 2 2 8 5 . 24 1.4 20.3
shell 6.00 6.50 3153 15 0 0 0 0 4 2 6 1 . 2 0.5 16.0
shell 6.50 7.00 3617 11 0 0 0 0 1 4 2 3 . 1 0.3 12.9
shell 7.00 7.50 3924 8 0 0 0 0 0 1 3 2 . 2 0.2 10.6
shell 7.50 8.00 4218 8 0 0 0 0 0 0 2 1 . 5 0.2 9.0
shell 8.00 8.50 4575 3 0 0 0 0 1 1 0 0 . 1 0.1 7.7
shell 8.50 9.00 4831 1 0 0 0 0 0 0 0 0 . 1 0.0 6.6
sums . . 35766 2368 0 0 6 103 218 438 611 439 . 553 . .
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 0 2 0 0.0 -2.5 >sigma
1 2 LYS 7 0 6 0 0.0 -2.5 >sigma
1 3 ASN 6 0 8 0 0.0 -2.5 >sigma
1 4 THR 4 0 8 0 0.0 -2.5 >sigma
1 5 SER 4 0 7 0 0.0 -2.5 >sigma
1 6 GLY 3 1 6 0 0.0 -2.5 >sigma
1 7 ASP 4 6 13 2 15.4 -1.8 >sigma
1 8 LEU 7 63 60 35 58.3 0.2 .
1 9 SER 4 16 20 13 65.0 0.5 .
1 10 GLN 7 27 25 17 68.0 0.6 .
1 11 LYS 7 21 27 14 51.9 -0.1 .
1 12 GLN 7 40 35 23 65.7 0.5 .
1 13 ALA 3 54 36 30 83.3 1.4 >sigma
1 14 LEU 7 52 52 31 59.6 0.3 .
1 15 GLN 7 34 31 19 61.3 0.3 .
1 16 LEU 7 51 47 26 55.3 0.1 .
1 17 ALA 3 53 36 30 83.3 1.4 >sigma
1 18 LEU 7 45 40 26 65.0 0.5 .
1 19 SER 4 23 21 13 61.9 0.4 .
1 20 ALA 3 36 30 24 80.0 1.2 >sigma
1 21 ARG 7 28 53 23 43.4 -0.5 .
1 22 GLU 5 21 22 14 63.6 0.4 .
1 23 HIS 6 31 35 16 45.7 -0.4 .
1 24 PHE 7 58 54 39 72.2 0.8 .
1 25 TRP 10 27 52 15 28.8 -1.2 >sigma
1 26 ASN 6 29 29 17 58.6 0.2 .
1 27 THR 4 40 37 25 67.6 0.6 .
1 28 MET 6 31 36 20 55.6 0.1 .
1 29 SER 4 13 15 9 60.0 0.3 .
1 30 GLY 3 8 19 7 36.8 -0.8 .
1 31 HIS 6 16 22 5 22.7 -1.5 >sigma
1 32 ASN 6 20 27 9 33.3 -1.0 .
1 33 PRO 5 11 23 4 17.4 -1.7 >sigma
1 34 LYS 7 15 22 9 40.9 -0.6 .
1 35 VAL 5 36 27 18 66.7 0.6 .
1 36 LYS 7 10 9 6 66.7 0.6 .
1 37 LYS 7 8 7 5 71.4 0.8 .
1 38 ALA 3 25 19 13 68.4 0.7 .
1 39 VAL 5 9 14 3 21.4 -1.5 >sigma
1 40 CYS 4 8 9 0 0.0 -2.5 >sigma
1 41 PRO 5 19 19 5 26.3 -1.3 >sigma
1 42 SER 4 5 6 3 50.0 -0.2 .
1 43 GLY 3 8 8 6 75.0 1.0 .
1 44 THR 4 30 25 21 84.0 1.4 >sigma
1 45 PHE 7 46 36 33 91.7 1.7 >sigma
1 46 GLU 5 23 16 13 81.3 1.3 >sigma
1 47 TYR 6 28 31 19 61.3 0.3 .
1 48 GLN 7 14 16 7 43.8 -0.5 .
1 49 ASN 6 12 8 6 75.0 1.0 .
1 50 LEU 7 33 32 20 62.5 0.4 .
1 51 GLN 7 35 31 23 74.2 0.9 .
1 52 TYR 6 56 57 39 68.4 0.7 .
1 53 VAL 5 41 29 20 69.0 0.7 .
1 54 TYR 6 40 44 29 65.9 0.5 .
1 55 MET 6 49 52 34 65.4 0.5 .
1 56 CYS 4 15 19 7 36.8 -0.8 .
1 57 SER 4 11 21 8 38.1 -0.7 .
1 58 ASP 4 18 23 10 43.5 -0.5 .
1 59 LEU 7 48 59 29 49.2 -0.2 .
1 60 GLY 3 19 20 12 60.0 0.3 .
1 61 THR 4 20 29 14 48.3 -0.3 .
1 62 LYS 7 35 48 25 52.1 -0.1 .
1 63 ALA 3 22 19 13 68.4 0.7 .
1 64 LYS 7 28 35 18 51.4 -0.1 .
1 65 ALA 3 37 36 23 63.9 0.4 .
1 66 VAL 5 53 45 31 68.9 0.7 .
1 67 ASN 6 23 20 16 80.0 1.2 >sigma
1 68 TYR 6 30 39 19 48.7 -0.3 .
1 69 LEU 7 51 63 33 52.4 -0.1 .
1 70 THR 4 28 23 14 60.9 0.3 .
1 71 PRO 5 19 25 5 20.0 -1.6 >sigma
1 72 ILE 6 39 43 21 48.8 -0.2 .
1 73 PHE 7 73 67 52 77.6 1.1 >sigma
1 74 THR 4 35 36 18 50.0 -0.2 .
1 75 LYS 7 20 20 11 55.0 0.0 .
1 76 THR 4 20 18 12 66.7 0.6 .
1 77 ALA 3 35 31 24 77.4 1.1 >sigma
1 78 ILE 6 67 55 41 74.5 0.9 .
1 79 GLU 5 33 22 17 77.3 1.1 >sigma
1 80 LYS 7 20 23 13 56.5 0.1 .
1 81 GLY 3 28 24 17 70.8 0.8 .
1 82 PHE 7 62 55 36 65.5 0.5 .
1 83 LYS 7 22 16 9 56.3 0.1 .
1 84 ASP 4 26 16 9 56.3 0.1 .
1 85 TYR 6 43 38 25 65.8 0.5 .
1 86 HIS 6 20 17 9 52.9 -0.1 .
1 87 PHE 7 53 60 36 60.0 0.3 .
1 88 THR 4 27 30 19 63.3 0.4 .
1 89 VAL 5 21 29 12 41.4 -0.6 .
1 90 SER 4 22 18 12 66.7 0.6 .
1 91 LYS 7 13 9 3 33.3 -1.0 .
1 92 GLY 3 14 10 7 70.0 0.7 .
1 93 LYS 7 21 30 13 43.3 -0.5 .
1 94 LEU 7 48 60 28 46.7 -0.3 .
1 95 ALA 3 40 36 26 72.2 0.8 .
1 96 VAL 5 35 40 20 50.0 -0.2 .
1 97 PRO 5 26 32 7 21.9 -1.5 >sigma
1 98 ILE 6 36 32 18 56.3 0.1 .
1 99 GLY 3 15 6 6 100.0 2.1 >sigma
1 100 ASP 4 6 6 4 66.7 0.6 .
1 101 GLY 3 5 11 3 27.3 -1.2 >sigma
1 102 ASP 4 6 6 3 50.0 -0.2 .
1 103 ASN 6 20 28 11 39.3 -0.7 .
1 104 LEU 7 22 32 15 46.9 -0.3 .
1 105 LEU 7 45 49 29 59.2 0.2 .
1 106 ASN 6 38 36 26 72.2 0.8 .
1 107 TRP 10 49 76 23 30.3 -1.1 >sigma
1 108 LYS 7 20 18 10 55.6 0.1 .
1 109 LYS 7 22 24 11 45.8 -0.4 .
1 110 SER 4 23 28 10 35.7 -0.9 .
1 111 THR 4 16 14 6 42.9 -0.5 .
1 112 ALA 3 32 31 20 64.5 0.5 .
1 113 LYS 7 28 27 14 51.9 -0.1 .
1 114 LEU 7 50 38 26 68.4 0.7 .
1 115 ILE 6 53 40 28 70.0 0.7 .
1 116 SER 4 30 16 13 81.3 1.3 >sigma
1 117 LYS 7 25 41 18 43.9 -0.5 .
1 118 LYS 7 17 13 7 53.8 -0.0 .
1 119 GLY 3 0 6 0 0.0 -2.5 >sigma
1 120 SER 4 7 14 4 28.6 -1.2 >sigma
1 121 THR 4 35 25 15 60.0 0.3 .
1 122 ILE 6 58 66 34 51.5 -0.1 .
1 123 THR 4 47 33 23 69.7 0.7 .
1 124 TYR 6 80 63 48 76.2 1.0 >sigma
1 125 GLU 5 33 37 22 59.5 0.2 .
1 126 PHE 7 84 63 50 79.4 1.2 >sigma
1 127 THR 4 29 22 14 63.6 0.4 .
1 128 VAL 5 62 55 37 67.3 0.6 .
1 129 PRO 5 12 31 3 9.7 -2.1 >sigma
1 130 THR 4 28 36 20 55.6 0.1 .
1 131 LEU 7 26 27 18 66.7 0.6 .
1 132 ASP 4 17 24 12 50.0 -0.2 .
1 133 GLY 3 9 8 4 50.0 -0.2 .
1 134 SER 4 6 15 3 20.0 -1.6 >sigma
1 135 PRO 5 7 7 1 14.3 -1.9 >sigma
1 136 SER 4 22 17 9 52.9 -0.1 .
1 137 ALA 3 24 19 15 78.9 1.1 >sigma
1 138 LYS 7 18 18 10 55.6 0.1 .
1 139 ARG 7 29 33 16 48.5 -0.3 .
1 140 LYS 7 22 30 17 56.7 0.1 .
1 141 VAL 5 59 44 33 75.0 1.0 .
1 142 THR 4 42 25 20 80.0 1.2 >sigma
1 143 PHE 7 90 73 55 75.3 1.0 .
1 144 VAL 5 51 36 24 66.7 0.6 .
1 145 LYS 7 48 37 21 56.8 0.1 .
1 146 GLU 5 14 28 7 25.0 -1.4 >sigma
1 147 ASN 6 10 13 3 23.1 -1.4 >sigma
1 148 LYS 7 14 12 8 66.7 0.6 .
1 149 LYS 7 24 27 11 40.7 -0.6 .
1 150 TRP 10 57 60 22 36.7 -0.8 .
1 151 LYS 7 23 59 18 30.5 -1.1 >sigma
1 152 VAL 5 50 47 33 70.2 0.7 .
1 153 ASN 6 49 24 22 91.7 1.7 >sigma
1 154 GLN 7 42 24 23 95.8 1.9 >sigma
1 155 PHE 7 52 58 36 62.1 0.4 .
1 156 ASP 4 35 27 21 77.8 1.1 >sigma
1 157 ALA 3 43 29 22 75.9 1.0 >sigma
1 158 VAL 5 55 47 35 74.5 0.9 .
1 159 ILE 6 44 45 20 44.4 -0.5 .
stop_
save_