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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632531 |
5yoz   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5yoz
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 177
_NOE_completeness_stats.Total_atom_count 2720
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 953
_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 38.0
_NOE_completeness_stats.Constraint_unexpanded_count 2473
_NOE_completeness_stats.Constraint_count 2473
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2393
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 66
_NOE_completeness_stats.Constraint_intraresidue_count 79
_NOE_completeness_stats.Constraint_surplus_count 272
_NOE_completeness_stats.Constraint_observed_count 2056
_NOE_completeness_stats.Constraint_expected_count 2250
_NOE_completeness_stats.Constraint_matched_count 855
_NOE_completeness_stats.Constraint_unmatched_count 1201
_NOE_completeness_stats.Constraint_exp_nonobs_count 1395
_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 648 744 386 51.9 1.0 .
medium-range 689 539 191 35.4 -0.2 .
long-range 719 967 278 28.7 -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 25 10 0 0 0 0 0 0 0 2 . 8 40.0 40.0
shell 2.00 2.50 196 113 0 0 0 0 0 0 10 47 . 56 57.7 55.7
shell 2.50 3.00 389 193 0 0 0 0 0 0 4 44 . 145 49.6 51.8
shell 3.00 3.50 584 210 0 0 0 0 0 0 1 31 . 178 36.0 44.1
shell 3.50 4.00 1056 329 0 0 0 0 0 0 4 22 . 303 31.2 38.0
shell 4.00 4.50 1640 463 0 0 0 0 0 0 2 7 . 454 28.2 33.9
shell 4.50 5.00 2271 295 0 0 0 0 0 0 0 1 . 294 13.0 26.2
shell 5.00 5.50 2742 233 0 0 0 0 0 0 0 1 . 232 8.5 20.7
shell 5.50 6.00 3212 134 0 0 0 0 0 0 0 0 . 134 4.2 16.3
shell 6.00 6.50 3530 66 0 0 0 0 0 0 0 0 . 66 1.9 13.1
shell 6.50 7.00 3991 9 0 0 0 0 0 0 0 0 . 9 0.2 10.5
shell 7.00 7.50 4073 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 7.50 8.00 4633 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 8.00 8.50 5122 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1
shell 8.50 9.00 5518 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
sums . . 38982 2055 0 0 0 0 0 0 21 155 . 1,879 . .
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 3 MET 6 0 5 0 0.0 -2.0 >sigma
1 4 ASN 6 0 7 0 0.0 -2.0 >sigma
1 5 THR 4 0 5 0 0.0 -2.0 >sigma
1 6 HIS 6 0 9 0 0.0 -2.0 >sigma
1 7 PRO 5 0 11 0 0.0 -2.0 >sigma
1 8 PRO 5 0 7 0 0.0 -2.0 >sigma
1 9 GLN 7 1 6 0 0.0 -2.0 >sigma
1 10 LEU 7 1 6 0 0.0 -2.0 >sigma
1 11 MET 6 0 9 0 0.0 -2.0 >sigma
1 12 GLU 5 4 16 3 18.8 -1.1 >sigma
1 13 ALA 3 13 11 7 63.6 1.2 >sigma
1 14 THR 4 16 18 9 50.0 0.6 .
1 15 SER 4 27 18 10 55.6 0.8 .
1 16 ALA 3 25 21 13 61.9 1.2 >sigma
1 17 LYS 7 34 31 13 41.9 0.1 .
1 18 ILE 6 37 48 19 39.6 0.0 .
1 19 VAL 5 55 41 28 68.3 1.5 >sigma
1 20 MET 6 27 51 13 25.5 -0.7 .
1 21 LEU 7 29 37 9 24.3 -0.8 .
1 22 GLY 3 23 20 10 50.0 0.6 .
1 23 GLU 5 14 23 7 30.4 -0.5 .
1 24 SER 4 18 13 9 69.2 1.5 >sigma
1 25 GLY 3 14 9 7 77.8 2.0 >sigma
1 26 ALA 3 27 22 14 63.6 1.2 >sigma
1 27 GLY 3 17 11 6 54.5 0.8 .
1 28 LYS 7 37 59 14 23.7 -0.8 .
1 29 SER 4 15 21 9 42.9 0.2 .
1 30 SER 4 17 21 5 23.8 -0.8 .
1 31 ILE 6 35 42 9 21.4 -0.9 .
1 32 ALA 3 27 27 9 33.3 -0.3 .
1 33 LEU 7 34 42 14 33.3 -0.3 .
1 34 ARG 7 22 48 8 16.7 -1.2 >sigma
1 35 PHE 7 32 47 11 23.4 -0.8 .
1 36 THR 4 26 31 12 38.7 -0.0 .
1 37 ARG 7 14 27 6 22.2 -0.9 .
1 38 ASN 6 16 12 5 41.7 0.1 .
1 39 GLU 5 18 20 8 40.0 0.0 .
1 40 PHE 7 20 25 8 32.0 -0.4 .
1 41 LEU 7 29 26 10 38.5 -0.0 .
1 42 ALA 3 10 11 5 45.5 0.3 .
1 43 ASN 6 17 10 7 70.0 1.6 >sigma
1 44 GLN 7 22 21 8 38.1 -0.1 .
1 45 GLU 5 13 7 5 71.4 1.6 >sigma
1 46 THR 4 12 10 5 50.0 0.6 .
1 47 THR 4 12 21 5 23.8 -0.8 .
1 48 ILE 6 9 13 2 15.4 -1.2 >sigma
1 49 GLY 3 7 14 5 35.7 -0.2 .
1 50 ALA 3 21 16 8 50.0 0.6 .
1 51 ALA 3 16 13 7 53.8 0.7 .
1 52 PHE 7 19 27 5 18.5 -1.1 >sigma
1 53 LEU 7 20 25 9 36.0 -0.2 .
1 54 SER 4 21 16 11 68.8 1.5 >sigma
1 55 LYS 7 29 31 12 38.7 -0.0 .
1 56 THR 4 17 19 8 42.1 0.1 .
1 57 VAL 5 30 31 14 45.2 0.3 .
1 58 MET 6 14 15 9 60.0 1.1 >sigma
1 59 ILE 6 30 33 15 45.5 0.3 .
1 60 ASP 4 15 7 5 71.4 1.6 >sigma
1 61 GLY 3 11 6 4 66.7 1.4 >sigma
1 62 ARG 7 22 20 8 40.0 0.0 .
1 63 ALA 3 23 18 9 50.0 0.6 .
1 64 LEU 7 43 52 18 34.6 -0.2 .
1 65 LYS 7 40 34 12 35.3 -0.2 .
1 66 TYR 6 35 40 11 27.5 -0.6 .
1 67 GLU 5 26 40 14 35.0 -0.2 .
1 68 ILE 6 41 46 15 32.6 -0.3 .
1 69 TRP 10 30 31 14 45.2 0.3 .
1 70 ASP 4 23 20 8 40.0 0.0 .
1 71 THR 4 24 25 7 28.0 -0.6 .
1 72 ALA 3 13 18 3 16.7 -1.2 >sigma
1 73 GLY 3 9 12 3 25.0 -0.7 .
1 74 LEU 7 0 14 0 0.0 -2.0 >sigma
1 75 GLU 5 0 17 0 0.0 -2.0 >sigma
1 76 ARG 7 1 12 1 8.3 -1.6 >sigma
1 77 PHE 7 2 9 1 11.1 -1.4 >sigma
1 78 ARG 7 5 20 3 15.0 -1.2 >sigma
1 79 SER 4 3 10 0 0.0 -2.0 >sigma
1 80 LEU 7 6 22 2 9.1 -1.5 >sigma
1 81 ALA 3 0 18 0 0.0 -2.0 >sigma
1 82 PRO 5 6 21 2 9.5 -1.5 >sigma
1 83 ILE 6 26 23 6 26.1 -0.7 .
1 84 TYR 6 22 28 7 25.0 -0.7 .
1 85 TYR 6 30 33 11 33.3 -0.3 .
1 86 ARG 7 12 11 3 27.3 -0.6 .
1 87 GLY 3 9 8 4 50.0 0.6 .
1 88 ALA 3 25 30 15 50.0 0.6 .
1 89 SER 4 21 14 10 71.4 1.6 >sigma
1 90 GLY 3 38 24 15 62.5 1.2 >sigma
1 91 ALA 3 32 31 17 54.8 0.8 .
1 92 LEU 7 47 59 25 42.4 0.2 .
1 93 VAL 5 38 43 20 46.5 0.4 .
1 94 VAL 5 57 50 24 48.0 0.4 .
1 95 TYR 6 43 51 23 45.1 0.3 .
1 96 ASP 4 30 29 12 41.4 0.1 .
1 97 ILE 6 30 47 10 21.3 -0.9 .
1 98 THR 4 30 36 15 41.7 0.1 .
1 99 ASN 6 13 24 9 37.5 -0.1 .
1 100 SER 4 30 16 10 62.5 1.2 >sigma
1 101 GLU 5 23 27 14 51.9 0.6 .
1 102 SER 4 17 32 10 31.3 -0.4 .
1 103 LEU 7 53 51 25 49.0 0.5 .
1 104 LYS 7 33 31 15 48.4 0.5 .
1 105 LYS 7 37 39 14 35.9 -0.2 .
1 106 ALA 3 40 27 16 59.3 1.0 >sigma
1 107 GLN 7 32 29 13 44.8 0.3 .
1 108 THR 4 27 15 9 60.0 1.1 >sigma
1 109 TRP 10 32 25 11 44.0 0.2 .
1 110 ILE 6 41 64 16 25.0 -0.7 .
1 111 LYS 7 33 36 15 41.7 0.1 .
1 112 GLU 5 20 19 9 47.4 0.4 .
1 113 LEU 7 51 41 19 46.3 0.4 .
1 114 ARG 7 35 44 16 36.4 -0.1 .
1 115 ALA 3 17 13 9 69.2 1.5 >sigma
1 116 ASN 6 13 19 9 47.4 0.4 .
1 117 ALA 3 30 26 16 61.5 1.1 >sigma
1 118 ASP 4 21 22 12 54.5 0.8 .
1 119 PRO 5 9 11 3 27.3 -0.6 .
1 120 SER 4 11 9 6 66.7 1.4 >sigma
1 121 LEU 7 48 44 23 52.3 0.7 .
1 122 ILE 6 31 30 12 40.0 0.0 .
1 123 ILE 6 27 55 8 14.5 -1.3 >sigma
1 124 VAL 5 46 45 24 53.3 0.7 .
1 125 LEU 7 35 52 16 30.8 -0.4 .
1 126 VAL 5 41 47 20 42.6 0.2 .
1 127 GLY 3 22 18 9 50.0 0.6 .
1 128 ASN 6 23 15 9 60.0 1.1 >sigma
1 129 LYS 7 21 33 9 27.3 -0.6 .
1 130 LYS 7 29 46 11 23.9 -0.8 .
1 131 ASP 4 20 15 8 53.3 0.7 .
1 132 LEU 7 39 56 15 26.8 -0.6 .
1 133 GLY 3 16 14 6 42.9 0.2 .
1 134 SER 4 11 11 5 45.5 0.3 .
1 135 LEU 7 17 28 9 32.1 -0.4 .
1 136 ARG 7 16 29 6 20.7 -1.0 .
1 137 GLN 7 23 15 6 40.0 0.0 .
1 138 VAL 5 32 28 14 50.0 0.6 .
1 139 SER 4 20 16 10 62.5 1.2 >sigma
1 140 PHE 7 21 28 6 21.4 -0.9 .
1 141 GLU 5 26 23 11 47.8 0.4 .
1 142 ASP 4 28 18 12 66.7 1.4 >sigma
1 143 GLY 3 25 19 11 57.9 1.0 .
1 144 GLN 7 21 34 6 17.6 -1.1 >sigma
1 145 ARG 7 33 23 13 56.5 0.9 .
1 146 LEU 7 41 36 14 38.9 -0.0 .
1 147 ALA 3 26 39 12 30.8 -0.4 .
1 148 ALA 3 24 17 9 52.9 0.7 .
1 149 GLU 5 31 19 16 84.2 2.3 >sigma
1 150 GLU 5 22 28 9 32.1 -0.4 .
1 151 GLN 7 13 12 6 50.0 0.6 .
1 152 LEU 7 11 51 4 7.8 -1.6 >sigma
1 153 ALA 3 10 11 5 45.5 0.3 .
1 154 ALA 3 16 28 11 39.3 0.0 .
1 155 PHE 7 15 40 9 22.5 -0.9 .
1 156 TYR 6 35 25 13 52.0 0.7 .
1 157 GLU 5 30 30 12 40.0 0.0 .
1 158 ALA 3 38 29 11 37.9 -0.1 .
1 159 SER 4 35 32 11 34.4 -0.3 .
1 160 ALA 3 29 24 8 33.3 -0.3 .
1 161 LYS 7 19 19 5 26.3 -0.7 .
1 162 ASP 4 20 25 9 36.0 -0.2 .
1 163 ASN 6 22 11 8 72.7 1.7 >sigma
1 164 ASN 6 25 36 12 33.3 -0.3 .
1 165 ASN 6 33 20 11 55.0 0.8 .
1 166 VAL 5 38 43 11 25.6 -0.7 .
1 167 GLU 5 23 28 12 42.9 0.2 .
1 168 GLN 7 36 29 16 55.2 0.8 .
1 169 VAL 5 49 45 20 44.4 0.3 .
1 170 PHE 7 32 47 13 27.7 -0.6 .
1 171 LEU 7 46 26 14 53.8 0.7 .
1 172 ASP 4 28 16 10 62.5 1.2 >sigma
1 173 LEU 7 56 41 16 39.0 -0.0 .
1 174 ALA 3 35 23 14 60.9 1.1 >sigma
1 175 ALA 3 31 20 13 65.0 1.3 >sigma
1 176 LYS 7 26 15 13 86.7 2.4 >sigma
1 177 LEU 7 17 8 6 75.0 1.8 >sigma
stop_
save_
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