NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418137 |
2duw   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2duw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 145
_NOE_completeness_stats.Total_atom_count 2103
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 731
_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 42.3
_NOE_completeness_stats.Constraint_unexpanded_count 1888
_NOE_completeness_stats.Constraint_count 1888
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2006
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 481
_NOE_completeness_stats.Constraint_surplus_count 79
_NOE_completeness_stats.Constraint_observed_count 1328
_NOE_completeness_stats.Constraint_expected_count 1934
_NOE_completeness_stats.Constraint_matched_count 818
_NOE_completeness_stats.Constraint_unmatched_count 510
_NOE_completeness_stats.Constraint_exp_nonobs_count 1116
_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 486 635 322 50.7 1.0 >sigma
medium-range 322 451 172 38.1 -0.5 .
long-range 520 848 324 38.2 -0.5 .
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 25 15 0 2 8 1 4 0 0 0 . 0 60.0 60.0
shell 2.00 2.50 214 140 0 26 59 36 17 2 0 0 . 0 65.4 64.9
shell 2.50 3.00 357 211 0 14 81 70 33 13 0 0 . 0 59.1 61.4
shell 3.00 3.50 514 193 0 1 19 72 81 18 2 0 . 0 37.5 50.4
shell 3.50 4.00 824 259 0 0 3 65 143 40 8 0 . 0 31.4 42.3
shell 4.00 4.50 1325 268 0 0 1 8 114 123 19 3 . 0 20.2 33.3
shell 4.50 5.00 1775 150 0 0 0 1 10 86 45 8 . 0 8.5 24.6
shell 5.00 5.50 2121 80 0 0 0 0 0 4 45 31 . 0 3.8 18.4
shell 5.50 6.00 2373 11 0 0 0 0 0 2 8 1 . 0 0.5 13.9
shell 6.00 6.50 2693 1 0 0 0 0 0 0 1 0 . 0 0.0 10.9
shell 6.50 7.00 2966 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 7.00 7.50 3232 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 7.50 8.00 3519 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.00 8.50 3800 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.50 9.00 4104 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
sums . . 29842 1328 0 43 171 253 402 288 128 43 . 0 . .
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 2 0 0.0 -2.5 >sigma
1 2 LYS 7 0 6 0 0.0 -2.5 >sigma
1 3 GLU 5 0 8 0 0.0 -2.5 >sigma
1 4 ASN 6 0 8 0 0.0 -2.5 >sigma
1 5 ASP 4 2 11 2 18.2 -1.5 >sigma
1 6 ILE 6 25 35 14 40.0 -0.2 .
1 7 ALA 3 18 21 11 52.4 0.5 .
1 8 GLY 3 8 15 3 20.0 -1.3 >sigma
1 9 ILE 6 21 40 13 32.5 -0.6 .
1 10 LEU 7 18 33 15 45.5 0.1 .
1 11 THR 4 13 25 9 36.0 -0.4 .
1 12 SER 4 6 16 4 25.0 -1.1 >sigma
1 13 THR 4 8 13 4 30.8 -0.7 .
1 14 ARG 7 5 8 1 12.5 -1.8 >sigma
1 15 THR 4 24 32 17 53.1 0.5 .
1 16 ILE 6 37 52 22 42.3 -0.1 .
1 17 ALA 3 18 33 12 36.4 -0.4 .
1 18 LEU 7 30 49 19 38.8 -0.3 .
1 19 VAL 5 22 36 12 33.3 -0.6 .
1 20 GLY 3 16 20 11 55.0 0.6 .
1 21 ALA 3 21 27 15 55.6 0.7 .
1 22 SER 4 11 11 7 63.6 1.1 >sigma
1 23 ASP 4 11 11 7 63.6 1.1 >sigma
1 24 LYS 7 12 28 10 35.7 -0.5 .
1 25 PRO 5 13 19 11 57.9 0.8 .
1 26 ASP 4 7 9 5 55.6 0.7 .
1 27 ARG 7 6 30 4 13.3 -1.7 >sigma
1 28 PRO 5 11 26 6 23.1 -1.2 >sigma
1 29 SER 4 14 22 7 31.8 -0.7 .
1 30 TYR 6 39 46 26 56.5 0.7 .
1 31 ARG 7 19 30 13 43.3 -0.0 .
1 32 VAL 5 27 46 14 30.4 -0.8 .
1 33 MET 6 19 53 12 22.6 -1.2 >sigma
1 34 LYS 7 25 35 16 45.7 0.1 .
1 35 TYR 6 41 42 24 57.1 0.8 .
1 36 LEU 7 42 56 26 46.4 0.2 .
1 37 LEU 7 37 48 23 47.9 0.2 .
1 38 ASP 4 15 16 9 56.3 0.7 .
1 39 GLN 7 22 39 16 41.0 -0.2 .
1 40 GLY 3 7 11 2 18.2 -1.5 >sigma
1 41 TYR 6 27 33 15 45.5 0.1 .
1 42 HIS 6 20 17 13 76.5 1.9 >sigma
1 43 VAL 5 27 54 15 27.8 -0.9 .
1 44 ILE 6 23 43 15 34.9 -0.5 .
1 45 PRO 5 7 46 7 15.2 -1.6 >sigma
1 46 VAL 5 26 41 18 43.9 0.0 .
1 47 SER 4 24 30 14 46.7 0.2 .
1 48 PRO 5 6 14 3 21.4 -1.3 >sigma
1 49 LYS 7 5 17 3 17.6 -1.5 >sigma
1 50 VAL 5 31 50 19 38.0 -0.3 .
1 51 ALA 3 30 22 18 81.8 2.2 >sigma
1 52 GLY 3 11 8 5 62.5 1.1 >sigma
1 53 LYS 7 19 20 12 60.0 0.9 .
1 54 THR 4 19 22 15 68.2 1.4 >sigma
1 55 LEU 7 23 34 11 32.4 -0.6 .
1 56 LEU 7 22 36 13 36.1 -0.4 .
1 57 GLY 3 11 13 9 69.2 1.5 >sigma
1 58 GLN 7 23 35 14 40.0 -0.2 .
1 59 GLN 7 24 17 10 58.8 0.9 .
1 60 GLY 3 16 22 11 50.0 0.4 .
1 61 TYR 6 35 45 24 53.3 0.5 .
1 62 ALA 3 27 19 14 73.7 1.7 >sigma
1 63 THR 4 23 22 14 63.6 1.1 >sigma
1 64 LEU 7 20 46 14 30.4 -0.8 .
1 65 ALA 3 16 18 11 61.1 1.0 .
1 66 ASP 4 19 19 11 57.9 0.8 .
1 67 VAL 5 19 32 9 28.1 -0.9 .
1 68 PRO 5 6 12 5 41.7 -0.1 .
1 69 GLU 5 11 16 8 50.0 0.4 .
1 70 LYS 7 7 7 5 71.4 1.6 >sigma
1 71 VAL 5 21 37 11 29.7 -0.8 .
1 72 ASP 4 20 26 12 46.2 0.1 .
1 73 MET 6 20 32 13 40.6 -0.2 .
1 74 VAL 5 20 40 13 32.5 -0.6 .
1 75 ASP 4 17 19 13 68.4 1.4 >sigma
1 76 VAL 5 28 49 17 34.7 -0.5 .
1 77 PHE 7 18 47 10 21.3 -1.3 >sigma
1 78 ARG 7 26 34 17 50.0 0.4 .
1 79 ASN 6 12 17 11 64.7 1.2 >sigma
1 80 SER 4 9 17 7 41.2 -0.1 .
1 81 GLU 5 16 13 10 76.9 1.9 >sigma
1 82 ALA 3 17 25 9 36.0 -0.4 .
1 83 ALA 3 20 32 11 34.4 -0.5 .
1 84 TRP 10 48 48 29 60.4 1.0 .
1 85 GLY 3 14 17 7 41.2 -0.1 .
1 86 VAL 5 20 39 11 28.2 -0.9 .
1 87 ALA 3 17 35 11 31.4 -0.7 .
1 88 GLN 7 31 40 22 55.0 0.6 .
1 89 GLU 5 22 28 14 50.0 0.4 .
1 90 ALA 3 18 34 10 29.4 -0.8 .
1 91 ILE 6 36 56 27 48.2 0.3 .
1 92 ALA 3 17 16 10 62.5 1.1 >sigma
1 93 ILE 6 16 40 12 30.0 -0.8 .
1 94 GLY 3 10 14 9 64.3 1.2 >sigma
1 95 ALA 3 12 33 10 30.3 -0.8 .
1 96 LYS 7 13 29 8 27.6 -0.9 .
1 97 THR 4 27 37 15 40.5 -0.2 .
1 98 LEU 7 31 56 15 26.8 -1.0 .
1 99 TRP 10 51 53 31 58.5 0.8 .
1 100 LEU 7 32 55 18 32.7 -0.6 .
1 101 GLN 7 23 28 10 35.7 -0.5 .
1 102 LEU 7 33 37 21 56.8 0.7 .
1 103 GLY 3 14 11 7 63.6 1.1 >sigma
1 104 VAL 5 16 29 8 27.6 -0.9 .
1 105 ILE 6 20 18 12 66.7 1.3 >sigma
1 106 ASN 6 29 31 18 58.1 0.8 .
1 107 GLU 5 14 15 7 46.7 0.2 .
1 108 GLN 7 20 27 13 48.1 0.3 .
1 109 ALA 3 27 38 18 47.4 0.2 .
1 110 ALA 3 18 23 8 34.8 -0.5 .
1 111 VAL 5 19 23 11 47.8 0.2 .
1 112 LEU 7 45 49 26 53.1 0.5 .
1 113 ALA 3 25 36 12 33.3 -0.6 .
1 114 ARG 7 19 19 10 52.6 0.5 .
1 115 GLU 5 14 16 5 31.3 -0.7 .
1 116 ALA 3 15 22 11 50.0 0.4 .
1 117 GLY 3 13 9 5 55.6 0.7 .
1 118 LEU 7 29 51 19 37.3 -0.4 .
1 119 SER 4 21 16 11 68.8 1.4 >sigma
1 120 VAL 5 21 34 9 26.5 -1.0 .
1 121 VAL 5 36 35 20 57.1 0.8 .
1 122 MET 6 23 34 15 44.1 0.0 .
1 123 ASP 4 25 21 15 71.4 1.6 >sigma
1 124 ARG 7 31 26 16 61.5 1.0 >sigma
1 125 CYS 4 29 33 21 63.6 1.1 >sigma
1 126 PRO 5 16 28 11 39.3 -0.2 .
1 127 ALA 3 20 25 13 52.0 0.5 .
1 128 ILE 6 14 27 9 33.3 -0.6 .
1 129 GLU 5 11 29 8 27.6 -0.9 .
1 130 LEU 7 22 43 15 34.9 -0.5 .
1 131 PRO 5 10 36 9 25.0 -1.1 >sigma
1 132 ARG 7 11 28 7 25.0 -1.1 >sigma
1 133 LEU 7 10 16 8 50.0 0.4 .
1 134 GLY 3 17 12 9 75.0 1.8 >sigma
1 135 LEU 7 7 11 5 45.5 0.1 .
1 136 ALA 3 23 28 17 60.7 1.0 .
1 137 LYS 7 10 8 7 87.5 2.5 >sigma
stop_
save_
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