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 |
|
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633751 |
5z4e   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5z4e
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 154
_NOE_completeness_stats.Total_atom_count 2415
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 845
_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 32.2
_NOE_completeness_stats.Constraint_unexpanded_count 1884
_NOE_completeness_stats.Constraint_count 1886
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2035
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 7
_NOE_completeness_stats.Constraint_intraresidue_count 472
_NOE_completeness_stats.Constraint_surplus_count 18
_NOE_completeness_stats.Constraint_observed_count 1389
_NOE_completeness_stats.Constraint_expected_count 2020
_NOE_completeness_stats.Constraint_matched_count 650
_NOE_completeness_stats.Constraint_unmatched_count 739
_NOE_completeness_stats.Constraint_exp_nonobs_count 1370
_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 619 640 380 59.4 1.0 .
medium-range 282 366 97 26.5 -0.3 .
long-range 488 1014 173 17.1 -0.7 .
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 18 10 0 1 0 3 0 0 2 0 . 4 55.6 55.6
shell 2.00 2.50 253 137 0 39 0 57 0 0 13 0 . 28 54.2 54.2
shell 2.50 3.00 341 149 0 18 0 67 0 0 20 0 . 44 43.7 48.4
shell 3.00 3.50 546 158 0 0 0 59 0 0 32 0 . 67 28.9 39.2
shell 3.50 4.00 862 196 0 0 0 31 0 0 52 0 . 113 22.7 32.2
shell 4.00 4.50 1438 243 0 0 0 2 0 0 74 0 . 167 16.9 25.8
shell 4.50 5.00 1854 154 0 0 0 1 0 0 36 0 . 117 8.3 19.7
shell 5.00 5.50 2371 90 0 0 0 0 0 0 17 0 . 73 3.8 14.8
shell 5.50 6.00 2702 76 0 0 0 1 0 0 1 0 . 74 2.8 11.7
shell 6.00 6.50 3103 44 0 0 0 0 0 0 1 0 . 43 1.4 9.3
shell 6.50 7.00 3292 33 0 0 0 0 0 0 0 0 . 33 1.0 7.7
shell 7.00 7.50 3742 30 0 0 0 0 0 0 0 0 . 30 0.8 6.4
shell 7.50 8.00 4151 23 0 0 0 0 0 0 0 0 . 23 0.6 5.4
shell 8.00 8.50 4613 21 0 0 0 0 0 0 0 0 . 21 0.5 4.7
shell 8.50 9.00 4812 12 0 0 0 0 0 0 0 0 . 12 0.2 4.0
sums . . 34098 1376 0 58 0 221 0 0 248 0 . 849 . .
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 4 0 0.0 -1.8 >sigma
1 2 PRO 5 8 12 3 25.0 -0.5 .
1 3 GLU 5 11 7 4 57.1 1.1 >sigma
1 4 GLU 5 8 8 3 37.5 0.1 .
1 5 ILE 6 28 35 12 34.3 -0.0 .
1 6 PRO 5 4 18 4 22.2 -0.7 .
1 7 ASP 4 15 10 8 80.0 2.3 >sigma
1 8 VAL 5 10 21 5 23.8 -0.6 .
1 9 ARG 7 16 52 8 15.4 -1.0 >sigma
1 10 LYS 7 16 16 8 50.0 0.8 .
1 11 SER 4 27 22 15 68.2 1.7 >sigma
1 12 VAL 5 17 34 7 20.6 -0.8 .
1 13 VAL 5 16 37 7 18.9 -0.8 .
1 14 VAL 5 30 39 14 35.9 0.0 .
1 15 ALA 3 20 10 8 80.0 2.3 >sigma
1 16 ALA 3 30 18 14 77.8 2.2 >sigma
1 17 SER 4 12 12 5 41.7 0.3 .
1 18 VAL 5 30 44 14 31.8 -0.2 .
1 19 GLU 5 19 18 13 72.2 1.9 >sigma
1 20 HIS 6 30 28 19 67.9 1.7 >sigma
1 21 CYS 4 33 27 13 48.1 0.7 .
1 22 PHE 7 41 52 15 28.8 -0.3 .
1 23 GLU 5 19 17 12 70.6 1.9 >sigma
1 24 VAL 5 29 42 14 33.3 -0.1 .
1 25 PHE 7 30 51 17 33.3 -0.1 .
1 26 THR 4 24 22 10 45.5 0.5 .
1 27 SER 4 11 14 8 57.1 1.1 >sigma
1 28 ARG 7 7 18 4 22.2 -0.7 .
1 29 PRO 5 11 34 7 20.6 -0.8 .
1 30 ALA 3 18 24 11 45.8 0.6 .
1 31 ASP 4 7 15 7 46.7 0.6 .
1 32 TRP 10 28 32 7 21.9 -0.7 .
1 33 TRP 10 7 15 3 20.0 -0.8 .
1 34 PRO 5 0 11 0 0.0 -1.8 >sigma
1 35 PRO 5 3 12 0 0.0 -1.8 >sigma
1 36 SER 4 0 8 0 0.0 -1.8 >sigma
1 37 HIS 6 0 10 0 0.0 -1.8 >sigma
1 38 VAL 5 0 15 0 0.0 -1.8 >sigma
1 39 LEU 7 3 17 0 0.0 -1.8 >sigma
1 40 VAL 5 8 27 2 7.4 -1.4 >sigma
1 41 LYS 7 6 10 4 40.0 0.3 .
1 42 LYS 7 18 45 9 20.0 -0.8 .
1 43 GLU 5 12 19 7 36.8 0.1 .
1 44 ARG 7 17 34 6 17.6 -0.9 .
1 45 ALA 3 20 15 6 40.0 0.3 .
1 46 GLY 3 14 15 7 46.7 0.6 .
1 47 LEU 7 31 44 16 36.4 0.1 .
1 48 ALA 3 13 16 8 50.0 0.8 .
1 49 PHE 7 24 47 10 21.3 -0.7 .
1 50 GLU 5 11 24 7 29.2 -0.3 .
1 51 PRO 5 7 25 1 4.0 -1.6 >sigma
1 52 PHE 7 21 29 7 24.1 -0.6 .
1 53 VAL 5 30 23 13 56.5 1.1 >sigma
1 54 GLY 3 11 15 6 40.0 0.3 .
1 55 GLY 3 16 25 9 36.0 0.0 .
1 56 ARG 7 16 17 7 41.2 0.3 .
1 57 TYR 6 20 54 7 13.0 -1.2 >sigma
1 58 TYR 6 25 33 7 21.2 -0.7 .
1 59 GLU 5 25 33 12 36.4 0.1 .
1 60 TRP 10 33 26 10 38.5 0.2 .
1 61 ASP 4 21 20 2 10.0 -1.3 >sigma
1 62 ILE 6 20 37 10 27.0 -0.4 .
1 63 ASP 4 9 21 6 28.6 -0.3 .
1 64 GLY 3 12 16 5 31.3 -0.2 .
1 65 THR 4 18 7 5 71.4 1.9 >sigma
1 66 GLU 5 14 18 8 44.4 0.5 .
1 67 ILE 6 28 18 7 38.9 0.2 .
1 68 VAL 5 20 36 9 25.0 -0.5 .
1 69 TRP 10 23 44 7 15.9 -1.0 .
1 70 GLY 3 13 24 8 33.3 -0.1 .
1 71 ARG 7 22 65 8 12.3 -1.2 >sigma
1 72 ILE 6 36 64 17 26.6 -0.4 .
1 73 LEU 7 20 56 12 21.4 -0.7 .
1 74 GLU 5 23 30 13 43.3 0.4 .
1 75 TRP 10 19 14 7 50.0 0.8 .
1 76 ASP 4 8 14 4 28.6 -0.3 .
1 77 PRO 5 0 9 0 0.0 -1.8 >sigma
1 78 PRO 5 7 17 2 11.8 -1.2 >sigma
1 79 HIS 6 16 12 5 41.7 0.3 .
1 80 ARG 7 19 31 11 35.5 0.0 .
1 81 LEU 7 31 52 16 30.8 -0.2 .
1 82 ALA 3 24 33 12 36.4 0.1 .
1 83 MET 6 29 38 10 26.3 -0.5 .
1 84 THR 4 27 39 11 28.2 -0.4 .
1 85 TRP 10 18 26 8 30.8 -0.2 .
1 86 ARG 7 9 55 3 5.5 -1.5 >sigma
1 87 ILE 6 9 46 3 6.5 -1.5 >sigma
1 88 ASP 4 14 29 4 13.8 -1.1 >sigma
1 89 GLY 3 8 19 5 26.3 -0.5 .
1 90 HIS 6 12 18 8 44.4 0.5 .
1 91 TRP 10 15 51 5 9.8 -1.3 >sigma
1 92 GLN 7 11 21 8 38.1 0.2 .
1 93 SER 4 11 21 6 28.6 -0.3 .
1 94 VAL 5 7 36 3 8.3 -1.4 >sigma
1 95 PRO 5 4 8 4 50.0 0.8 .
1 96 ASP 4 12 13 8 61.5 1.4 >sigma
1 97 ASP 4 12 21 8 38.1 0.2 .
1 98 ASP 4 17 10 8 80.0 2.3 >sigma
1 99 ARG 7 16 19 7 36.8 0.1 .
1 100 ALA 3 28 19 10 52.6 0.9 .
1 101 SER 4 11 17 6 35.3 0.0 .
1 102 GLU 5 17 23 8 34.8 -0.0 .
1 103 ILE 6 36 38 19 50.0 0.8 .
1 104 GLU 5 27 20 11 55.0 1.0 >sigma
1 105 VAL 5 30 49 16 32.7 -0.1 .
1 106 ASP 4 23 19 10 52.6 0.9 .
1 107 PHE 7 29 59 11 18.6 -0.9 .
1 108 VAL 5 18 15 6 40.0 0.3 .
1 109 PRO 5 17 19 9 47.4 0.6 .
1 110 ASN 6 19 28 7 25.0 -0.5 .
1 111 GLY 3 8 3 1 33.3 -0.1 .
1 112 SER 4 2 7 0 0.0 -1.8 >sigma
1 113 GLY 3 6 6 3 50.0 0.8 .
1 114 GLY 3 18 14 8 57.1 1.1 >sigma
1 115 THR 4 34 33 13 39.4 0.2 .
1 116 ARG 7 28 37 12 32.4 -0.1 .
1 117 VAL 5 35 45 17 37.8 0.1 .
1 118 GLU 5 28 24 16 66.7 1.6 >sigma
1 119 LEU 7 31 61 17 27.9 -0.4 .
1 120 ALA 3 34 27 14 51.9 0.9 .
1 121 HIS 6 12 44 6 13.6 -1.1 >sigma
1 122 VAL 5 25 26 11 42.3 0.4 .
1 123 LYS 7 16 27 8 29.6 -0.3 .
1 124 LEU 7 26 42 16 38.1 0.2 .
1 125 HIS 6 21 24 14 58.3 1.2 >sigma
1 126 ARG 7 24 37 10 27.0 -0.4 .
1 127 HIS 6 25 26 14 53.8 1.0 .
1 128 GLY 3 9 13 5 38.5 0.2 .
1 129 ASP 4 7 14 4 28.6 -0.3 .
1 130 GLY 3 7 14 6 42.9 0.4 .
1 131 ALA 3 33 30 14 46.7 0.6 .
1 132 TRP 10 22 41 13 31.7 -0.2 .
1 133 ASN 6 22 18 13 72.2 1.9 >sigma
1 134 ILE 6 35 59 18 30.5 -0.2 .
1 135 HIS 6 28 27 14 51.9 0.9 .
1 136 LYS 7 19 19 12 63.2 1.5 >sigma
1 137 ALA 3 21 31 11 35.5 0.0 .
1 138 LEU 7 27 33 12 36.4 0.1 .
1 139 ASP 4 16 14 8 57.1 1.1 >sigma
1 140 GLY 3 6 7 3 42.9 0.4 .
1 141 PRO 5 1 8 1 12.5 -1.2 >sigma
1 142 SER 4 0 7 0 0.0 -1.8 >sigma
1 143 PRO 5 5 8 3 37.5 0.1 .
1 144 GLY 3 10 6 5 83.3 2.5 >sigma
1 145 GLU 5 11 30 4 13.3 -1.1 >sigma
1 146 THR 4 14 27 5 18.5 -0.9 .
1 147 LEU 7 24 65 15 23.1 -0.6 .
1 148 ALA 3 22 22 9 40.9 0.3 .
1 149 ARG 7 20 24 9 37.5 0.1 .
1 150 PHE 7 35 55 22 40.0 0.3 .
1 151 ALA 3 32 29 18 62.1 1.4 >sigma
1 152 ASN 6 20 16 9 56.3 1.1 >sigma
1 153 VAL 5 27 31 11 35.5 0.0 .
1 154 ILE 6 47 38 20 52.6 0.9 .
stop_
save_
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