NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636521 |
5zor   |
36179 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5zor
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 149
_NOE_completeness_stats.Total_atom_count 2275
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 801
_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 46.8
_NOE_completeness_stats.Constraint_unexpanded_count 1786
_NOE_completeness_stats.Constraint_count 1786
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1704
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 119
_NOE_completeness_stats.Constraint_intraresidue_count 309
_NOE_completeness_stats.Constraint_surplus_count 4
_NOE_completeness_stats.Constraint_observed_count 1354
_NOE_completeness_stats.Constraint_expected_count 1700
_NOE_completeness_stats.Constraint_matched_count 795
_NOE_completeness_stats.Constraint_unmatched_count 559
_NOE_completeness_stats.Constraint_exp_nonobs_count 905
_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 557 747 472 63.2 0.8 .
medium-range 714 576 270 46.9 0.2 .
long-range 83 377 53 14.1 -1.0 .
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 6 4 0 0 4 0 0 0 0 0 . 0 66.7 66.7
shell 2.00 2.50 133 99 0 0 65 32 2 0 0 0 . 0 74.4 74.1
shell 2.50 3.00 327 234 0 0 9 185 35 5 0 0 . 0 71.6 72.3
shell 3.00 3.50 423 156 0 0 5 16 85 43 6 1 . 0 36.9 55.5
shell 3.50 4.00 811 302 0 0 0 3 18 221 53 7 . 0 37.2 46.8
shell 4.00 4.50 1224 287 0 0 0 0 0 16 222 46 . 3 23.4 37.0
shell 4.50 5.00 1565 209 0 0 0 0 0 0 27 168 . 14 13.4 28.8
shell 5.00 5.50 2042 56 0 0 0 0 0 0 3 16 . 37 2.7 20.6
shell 5.50 6.00 2311 6 0 0 0 0 0 0 0 2 . 4 0.3 15.3
shell 6.00 6.50 2478 1 0 0 0 0 0 0 0 0 . 1 0.0 12.0
shell 6.50 7.00 2702 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7
shell 7.00 7.50 2899 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0
shell 7.50 8.00 3071 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8
shell 8.00 8.50 3365 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
shell 8.50 9.00 3462 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0
sums . . 26819 1354 0 0 83 236 140 285 311 240 . 59 . .
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 4 6 3 50.0 -0.1 .
1 2 ALA 3 6 10 5 50.0 -0.1 .
1 3 ALA 3 12 13 7 53.8 0.1 .
1 4 LEU 7 18 23 11 47.8 -0.3 .
1 5 THR 4 20 25 11 44.0 -0.5 .
1 6 ASP 4 19 18 10 55.6 0.2 .
1 7 GLU 5 21 18 12 66.7 0.9 .
1 8 GLN 7 23 18 10 55.6 0.2 .
1 9 ILE 6 25 35 12 34.3 -1.1 >sigma
1 10 ARG 7 28 29 15 51.7 -0.0 .
1 11 GLU 5 23 18 12 66.7 0.9 .
1 12 ALA 3 21 20 11 55.0 0.2 .
1 13 PHE 7 26 32 16 50.0 -0.1 .
1 14 ASN 6 22 19 13 68.4 1.0 >sigma
1 15 LEU 7 23 22 12 54.5 0.2 .
1 16 PHE 7 21 42 11 26.2 -1.6 >sigma
1 17 ASP 4 20 19 16 84.2 2.0 >sigma
1 18 ALA 3 16 14 10 71.4 1.2 >sigma
1 19 ASP 4 11 13 10 76.9 1.5 >sigma
1 20 GLY 3 8 9 7 77.8 1.6 >sigma
1 21 SER 4 12 10 7 70.0 1.1 >sigma
1 22 GLY 3 6 6 5 83.3 1.9 >sigma
1 23 ALA 3 12 17 7 41.2 -0.7 .
1 24 ILE 6 14 40 11 27.5 -1.5 >sigma
1 25 ASP 4 17 20 9 45.0 -0.4 .
1 26 ALA 3 14 20 8 40.0 -0.7 .
1 27 GLU 5 18 19 11 57.9 0.4 .
1 28 GLU 5 23 29 15 51.7 -0.0 .
1 29 MET 6 24 36 10 27.8 -1.5 >sigma
1 30 ALA 3 23 20 12 60.0 0.5 .
1 31 LEU 7 28 24 14 58.3 0.4 .
1 32 ALA 3 23 22 10 45.5 -0.4 .
1 33 MET 6 27 29 11 37.9 -0.9 .
1 34 LYS 7 27 21 13 61.9 0.6 .
1 35 GLY 3 17 14 10 71.4 1.2 >sigma
1 36 LEU 7 22 24 12 50.0 -0.1 .
1 37 GLY 3 17 9 8 88.9 2.3 >sigma
1 38 PHE 7 16 11 8 72.7 1.3 >sigma
1 39 GLY 3 7 8 6 75.0 1.4 >sigma
1 40 ASP 4 10 9 5 55.6 0.2 .
1 41 LEU 7 8 26 5 19.2 -2.0 >sigma
1 42 PRO 5 12 24 8 33.3 -1.2 >sigma
1 43 ARG 7 18 21 12 57.1 0.3 .
1 44 ASP 4 19 24 13 54.2 0.1 .
1 45 GLU 5 23 35 14 40.0 -0.7 .
1 46 VAL 5 27 31 16 51.6 -0.0 .
1 47 GLU 5 24 22 13 59.1 0.4 .
1 48 ARG 7 23 29 14 48.3 -0.2 .
1 49 THR 4 22 24 11 45.8 -0.4 .
1 50 VAL 5 25 35 15 42.9 -0.6 .
1 51 ARG 7 22 16 11 68.8 1.0 >sigma
1 52 SER 4 18 16 9 56.3 0.3 .
1 53 MET 6 20 41 12 29.3 -1.4 >sigma
1 54 ASN 6 20 24 11 45.8 -0.4 .
1 55 THR 4 11 9 4 44.4 -0.5 .
1 56 ASN 6 14 12 6 50.0 -0.1 .
1 57 ALA 3 12 11 7 63.6 0.7 .
1 58 ASN 6 16 12 8 66.7 0.9 .
1 59 GLY 3 9 8 8 100.0 3.0 >sigma
1 60 LEU 7 16 18 9 50.0 -0.1 .
1 61 ILE 6 17 40 11 27.5 -1.5 >sigma
1 62 GLU 5 20 16 9 56.3 0.3 .
1 63 TYR 6 14 21 9 42.9 -0.6 .
1 64 GLY 3 16 18 11 61.1 0.6 .
1 65 GLU 5 22 25 13 52.0 -0.0 .
1 66 PHE 7 22 44 13 29.5 -1.4 >sigma
1 67 GLU 5 21 23 12 52.2 0.0 .
1 68 ARG 7 23 24 15 62.5 0.6 .
1 69 MET 6 26 40 18 45.0 -0.4 .
1 70 VAL 5 22 44 14 31.8 -1.2 >sigma
1 71 LYS 7 25 27 15 55.6 0.2 .
1 72 SER 4 21 17 12 70.6 1.1 >sigma
1 73 ARG 7 20 38 13 34.2 -1.1 >sigma
1 74 MET 6 23 37 15 40.5 -0.7 .
1 75 ALA 3 17 14 9 64.3 0.8 .
1 76 GLN 7 17 41 15 36.6 -0.9 .
1 77 LYS 7 16 31 11 35.5 -1.0 >sigma
1 78 ASP 4 8 12 5 41.7 -0.6 .
1 79 SER 4 12 20 7 35.0 -1.0 >sigma
1 80 PRO 5 10 26 6 23.1 -1.8 >sigma
1 81 GLU 5 17 19 10 52.6 0.0 .
1 82 GLU 5 24 25 14 56.0 0.2 .
1 83 VAL 5 20 34 14 41.2 -0.7 .
1 84 LEU 7 26 32 13 40.6 -0.7 .
1 85 LYS 7 28 25 12 48.0 -0.2 .
1 86 ALA 3 23 20 11 55.0 0.2 .
1 87 PHE 7 20 34 12 35.3 -1.0 >sigma
1 88 GLN 7 19 16 9 56.3 0.3 .
1 89 LEU 7 21 21 11 52.4 0.0 .
1 90 PHE 7 17 19 12 63.2 0.7 .
1 91 ASP 4 17 14 11 78.6 1.6 >sigma
1 92 LEU 7 10 14 9 64.3 0.8 .
1 93 ASP 4 15 20 11 55.0 0.2 .
1 94 LYS 7 11 13 6 46.2 -0.4 .
1 95 LYS 7 21 27 13 48.1 -0.2 .
1 96 GLY 3 12 19 11 57.9 0.4 .
1 97 LYS 7 14 22 9 40.9 -0.7 .
1 98 ILE 6 15 35 10 28.6 -1.4 >sigma
1 99 SER 4 18 16 8 50.0 -0.1 .
1 100 PHE 7 18 32 9 28.1 -1.5 >sigma
1 101 ALA 3 17 23 12 52.2 0.0 .
1 102 ASN 6 19 20 10 50.0 -0.1 .
1 103 LEU 7 21 40 12 30.0 -1.4 >sigma
1 104 LYS 7 28 35 16 45.7 -0.4 .
1 105 GLU 5 22 23 11 47.8 -0.3 .
1 106 VAL 5 24 34 14 41.2 -0.7 .
1 107 ALA 3 19 26 10 38.5 -0.8 .
1 108 LYS 7 20 30 11 36.7 -0.9 .
1 109 LEU 7 20 20 10 50.0 -0.1 .
1 110 LEU 7 24 25 15 60.0 0.5 .
1 111 GLY 3 13 8 8 100.0 3.0 >sigma
1 112 GLU 5 15 27 12 44.4 -0.5 .
1 113 ASN 6 4 8 3 37.5 -0.9 .
1 114 PRO 5 6 36 4 11.1 -2.5 >sigma
1 115 GLY 3 12 11 7 63.6 0.7 .
1 116 ASP 4 14 10 7 70.0 1.1 >sigma
1 117 ASP 4 13 19 10 52.6 0.0 .
1 118 VAL 5 23 34 16 47.1 -0.3 .
1 119 LEU 7 26 41 17 41.5 -0.6 .
1 120 GLN 7 21 24 11 45.8 -0.4 .
1 121 GLU 5 23 19 14 73.7 1.3 >sigma
1 122 MET 6 21 40 12 30.0 -1.4 >sigma
1 123 ILE 6 22 46 15 32.6 -1.2 >sigma
1 124 ALA 3 20 15 11 73.3 1.3 >sigma
1 125 GLU 5 18 20 9 45.0 -0.4 .
1 126 ALA 3 18 27 12 44.4 -0.5 .
1 127 ASP 4 19 20 14 70.0 1.1 >sigma
1 128 GLU 5 14 12 9 75.0 1.4 >sigma
1 129 ASP 4 12 22 10 45.5 -0.4 .
1 130 GLY 3 11 10 9 90.0 2.3 >sigma
1 131 ASP 4 8 9 7 77.8 1.6 >sigma
1 132 GLY 3 8 6 5 83.3 1.9 >sigma
1 133 GLU 5 17 19 11 57.9 0.4 .
1 134 VAL 5 17 42 11 26.2 -1.6 >sigma
1 135 SER 4 18 18 8 44.4 -0.5 .
1 136 PHE 7 18 36 9 25.0 -1.7 >sigma
1 137 GLU 5 20 16 12 75.0 1.4 >sigma
1 138 GLU 5 21 29 12 41.4 -0.7 .
1 139 PHE 7 18 38 12 31.6 -1.3 >sigma
1 140 LYS 7 27 50 17 34.0 -1.1 >sigma
1 141 SER 4 21 19 12 63.2 0.7 .
1 142 VAL 5 23 24 12 50.0 -0.1 .
1 143 MET 6 24 29 15 51.7 -0.0 .
1 144 MET 6 25 20 12 60.0 0.5 .
1 145 GLN 7 22 19 11 57.9 0.4 .
1 146 MET 6 21 21 12 57.1 0.3 .
1 147 ARG 7 18 18 9 50.0 -0.1 .
1 148 GLY 3 13 8 6 75.0 1.4 >sigma
1 149 LYS 7 9 10 6 60.0 0.5 .
stop_
save_
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