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 |
|
|
392913 |
1q56   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1q56
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 195
_NOE_completeness_stats.Total_atom_count 2991
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1044
_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 28.5
_NOE_completeness_stats.Constraint_unexpanded_count 1667
_NOE_completeness_stats.Constraint_count 1677
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2536
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 142
_NOE_completeness_stats.Constraint_intraresidue_count 295
_NOE_completeness_stats.Constraint_surplus_count 25
_NOE_completeness_stats.Constraint_observed_count 1215
_NOE_completeness_stats.Constraint_expected_count 2519
_NOE_completeness_stats.Constraint_matched_count 718
_NOE_completeness_stats.Constraint_unmatched_count 497
_NOE_completeness_stats.Constraint_exp_nonobs_count 1801
_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 454 756 297 39.3 1.0 .
medium-range 155 364 73 20.1 -0.7 .
long-range 606 1399 348 24.9 -0.3 .
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 54 27 0 8 3 0 3 4 0 2 . 7 50.0 50.0
shell 2.00 2.50 296 149 0 68 23 1 11 10 7 16 . 13 50.3 50.3
shell 2.50 3.00 435 157 0 33 28 1 30 14 16 18 . 17 36.1 42.4
shell 3.00 3.50 660 176 0 1 30 1 34 13 33 19 . 45 26.7 35.2
shell 3.50 4.00 1074 209 0 0 0 1 53 20 63 21 . 51 19.5 28.5
shell 4.00 4.50 1909 250 0 0 0 0 24 18 86 39 . 83 13.1 21.9
shell 4.50 5.00 2609 134 0 0 0 0 0 4 48 8 . 74 5.1 15.7
shell 5.00 5.50 2961 73 0 0 0 0 0 0 19 2 . 52 2.5 11.8
shell 5.50 6.00 3497 20 0 0 0 0 0 0 0 0 . 20 0.6 8.9
shell 6.00 6.50 4027 10 0 0 0 0 0 0 0 0 . 10 0.2 6.9
shell 6.50 7.00 4454 8 0 0 0 0 0 0 0 0 . 8 0.2 5.5
shell 7.00 7.50 5108 2 0 0 0 0 0 0 0 0 . 2 0.0 4.5
shell 7.50 8.00 5401 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.00 8.50 5917 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.50 9.00 6504 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
sums . . 44906 1215 0 110 84 4 155 83 272 125 . 382 . .
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 -1.6 >sigma
1 2 SER 4 0 6 0 0.0 -1.6 >sigma
1 3 GLU 5 0 9 0 0.0 -1.6 >sigma
1 4 LYS 7 0 10 0 0.0 -1.6 >sigma
1 5 VAL 5 0 8 0 0.0 -1.6 >sigma
1 6 ILE 6 0 7 0 0.0 -1.6 >sigma
1 7 ILE 6 0 8 0 0.0 -1.6 >sigma
1 8 GLU 5 0 6 0 0.0 -1.6 >sigma
1 9 LYS 7 0 7 0 0.0 -1.6 >sigma
1 10 ALA 3 3 9 1 11.1 -1.0 .
1 11 ALA 3 4 6 3 50.0 1.2 >sigma
1 12 GLY 3 5 6 3 50.0 1.2 >sigma
1 13 ASP 4 4 7 3 42.9 0.8 .
1 14 ALA 3 5 10 4 40.0 0.6 .
1 15 GLU 5 7 14 6 42.9 0.8 .
1 16 ALA 3 19 24 14 58.3 1.6 >sigma
1 17 ILE 6 16 47 12 25.5 -0.2 .
1 18 ALA 3 27 28 19 67.9 2.1 >sigma
1 19 PHE 7 27 61 20 32.8 0.2 .
1 20 ASP 4 16 13 8 61.5 1.8 >sigma
1 21 GLY 3 17 19 10 52.6 1.3 >sigma
1 22 ARG 7 7 9 5 55.6 1.5 >sigma
1 23 THR 4 10 19 5 26.3 -0.1 .
1 24 TYR 6 12 18 2 11.1 -1.0 .
1 25 MET 6 13 38 8 21.1 -0.4 .
1 26 GLU 5 5 17 2 11.8 -0.9 .
1 27 TYR 6 14 40 7 17.5 -0.6 .
1 28 HIS 6 4 8 1 12.5 -0.9 .
1 29 ASN 6 0 5 0 0.0 -1.6 >sigma
1 30 ALA 3 1 6 0 0.0 -1.6 >sigma
1 31 VAL 5 5 15 3 20.0 -0.5 .
1 32 THR 4 1 8 0 0.0 -1.6 >sigma
1 33 LYS 7 0 4 0 0.0 -1.6 >sigma
1 34 SER 4 3 5 2 40.0 0.6 .
1 35 GLU 5 2 9 2 22.2 -0.3 .
1 36 LYS 7 2 7 1 14.3 -0.8 .
1 37 ALA 3 4 8 2 25.0 -0.2 .
1 38 LEU 7 3 9 0 0.0 -1.6 >sigma
1 39 GLN 7 5 14 3 21.4 -0.4 .
1 40 SER 4 14 20 8 40.0 0.6 .
1 41 ASN 6 3 14 2 14.3 -0.8 .
1 42 HIS 6 7 13 2 15.4 -0.7 .
1 43 PHE 7 29 43 19 44.2 0.9 .
1 44 GLU 5 30 30 18 60.0 1.7 >sigma
1 45 LEU 7 41 59 23 39.0 0.6 .
1 46 SER 4 30 26 18 69.2 2.2 >sigma
1 47 ILE 6 30 75 20 26.7 -0.1 .
1 48 LYS 7 31 55 22 40.0 0.6 .
1 49 THR 4 22 32 12 37.5 0.5 .
1 50 GLU 5 14 20 7 35.0 0.4 .
1 51 ALA 3 13 20 10 50.0 1.2 >sigma
1 52 THR 4 19 26 13 50.0 1.2 >sigma
1 53 GLN 7 23 31 15 48.4 1.1 >sigma
1 54 GLY 3 14 23 7 30.4 0.1 .
1 55 LEU 7 40 76 19 25.0 -0.2 .
1 56 ILE 6 23 74 13 17.6 -0.6 .
1 57 LEU 7 45 88 23 26.1 -0.1 .
1 58 TRP 10 30 45 15 33.3 0.3 .
1 59 SER 4 9 23 3 13.0 -0.8 .
1 60 GLY 3 1 8 0 0.0 -1.6 >sigma
1 61 LYS 7 4 14 4 28.6 0.0 .
1 62 GLY 3 1 7 1 14.3 -0.8 .
1 63 LEU 7 3 19 2 10.5 -1.0 .
1 64 GLU 5 1 10 1 10.0 -1.0 >sigma
1 65 ARG 7 10 13 5 38.5 0.5 .
1 66 SER 4 15 13 7 53.8 1.4 >sigma
1 67 ASP 4 3 7 1 14.3 -0.8 .
1 68 TYR 6 5 11 1 9.1 -1.1 >sigma
1 69 ILE 6 8 26 2 7.7 -1.1 >sigma
1 70 ALA 3 12 36 7 19.4 -0.5 .
1 71 LEU 7 23 68 15 22.1 -0.4 .
1 72 ALA 3 25 41 16 39.0 0.6 .
1 73 ILE 6 34 61 21 34.4 0.3 .
1 74 VAL 5 22 35 11 31.4 0.2 .
1 75 ASP 4 13 20 9 45.0 0.9 .
1 76 GLY 3 20 26 15 57.7 1.6 >sigma
1 77 PHE 7 21 35 12 34.3 0.3 .
1 78 VAL 5 18 55 13 23.6 -0.3 .
1 79 GLN 7 10 53 7 13.2 -0.8 .
1 80 MET 6 27 59 21 35.6 0.4 .
1 81 MET 6 14 35 9 25.7 -0.2 .
1 82 TYR 6 10 37 6 16.2 -0.7 .
1 83 ASP 4 9 21 6 28.6 0.0 .
1 84 LEU 7 16 48 6 12.5 -0.9 .
1 85 GLY 3 5 12 3 25.0 -0.2 .
1 86 SER 4 4 11 3 27.3 -0.1 .
1 87 LYS 7 3 25 2 8.0 -1.1 >sigma
1 88 PRO 5 4 19 1 5.3 -1.3 >sigma
1 89 VAL 5 22 33 13 39.4 0.6 .
1 90 VAL 5 6 32 3 9.4 -1.0 >sigma
1 91 LEU 7 16 61 9 14.8 -0.8 .
1 92 ARG 7 16 51 7 13.7 -0.8 .
1 93 SER 4 25 30 13 43.3 0.8 .
1 94 THR 4 11 19 8 42.1 0.7 .
1 95 VAL 5 14 34 8 23.5 -0.3 .
1 96 PRO 5 8 15 5 33.3 0.3 .
1 97 ILE 6 23 53 13 24.5 -0.2 .
1 98 ASN 6 11 24 9 37.5 0.5 .
1 99 THR 4 13 13 8 61.5 1.8 >sigma
1 100 ASN 6 11 10 8 80.0 2.8 >sigma
1 101 HIS 6 13 17 10 58.8 1.7 >sigma
1 102 TRP 10 22 58 16 27.6 -0.1 .
1 103 THR 4 15 31 8 25.8 -0.1 .
1 104 HIS 6 15 21 9 42.9 0.8 .
1 105 ILE 6 23 60 11 18.3 -0.6 .
1 106 LYS 7 24 33 16 48.5 1.1 >sigma
1 107 ALA 3 27 28 19 67.9 2.1 >sigma
1 108 TYR 6 12 21 6 28.6 0.0 .
1 109 ARG 7 9 39 3 7.7 -1.1 >sigma
1 110 VAL 5 7 27 4 14.8 -0.7 .
1 111 GLN 7 4 16 3 18.8 -0.5 .
1 112 ARG 7 7 35 4 11.4 -0.9 .
1 113 GLU 5 8 30 7 23.3 -0.3 .
1 114 GLY 3 16 27 9 33.3 0.3 .
1 115 SER 4 22 27 17 63.0 1.9 >sigma
1 116 LEU 7 29 65 19 29.2 0.0 .
1 117 GLN 7 23 40 13 32.5 0.2 .
1 118 VAL 5 18 45 10 22.2 -0.3 .
1 119 GLY 3 9 17 3 17.6 -0.6 .
1 120 ASN 6 6 14 4 28.6 0.0 .
1 121 GLU 5 14 18 7 38.9 0.6 .
1 122 ALA 3 8 13 4 30.8 0.1 .
1 123 PRO 5 4 20 3 15.0 -0.7 .
1 124 ILE 6 18 42 10 23.8 -0.3 .
1 125 THR 4 26 24 14 58.3 1.6 >sigma
1 126 GLY 3 17 16 11 68.8 2.2 >sigma
1 127 SER 4 21 22 15 68.2 2.2 >sigma
1 128 SER 4 12 15 4 26.7 -0.1 .
1 129 PRO 5 3 15 1 6.7 -1.2 >sigma
1 130 LEU 7 7 13 2 15.4 -0.7 .
1 131 GLY 3 6 7 2 28.6 0.0 .
1 132 ALA 3 5 14 4 28.6 0.0 .
1 133 THR 4 1 8 0 0.0 -1.6 >sigma
1 134 GLN 7 0 11 0 0.0 -1.6 >sigma
1 135 LEU 7 3 27 2 7.4 -1.2 >sigma
1 136 ASP 4 2 11 2 18.2 -0.6 .
1 137 THR 4 2 12 1 8.3 -1.1 >sigma
1 138 ASP 4 5 11 5 45.5 0.9 .
1 139 GLY 3 6 10 4 40.0 0.6 .
1 140 ALA 3 11 16 7 43.8 0.8 .
1 141 LEU 7 10 52 9 17.3 -0.6 .
1 142 TRP 10 17 46 13 28.3 -0.0 .
1 143 LEU 7 15 57 9 15.8 -0.7 .
1 144 GLY 3 14 25 6 24.0 -0.2 .
1 145 GLY 3 26 23 7 30.4 0.1 .
1 146 MET 6 26 54 11 20.4 -0.4 .
1 147 GLU 5 4 16 2 12.5 -0.9 .
1 148 ARG 7 9 14 6 42.9 0.8 .
1 149 LEU 7 17 57 10 17.5 -0.6 .
1 150 SER 4 5 8 3 37.5 0.5 .
1 151 VAL 5 11 37 6 16.2 -0.7 .
1 152 ALA 3 10 37 6 16.2 -0.7 .
1 153 HIS 6 8 10 6 60.0 1.7 >sigma
1 154 LYS 7 11 12 6 50.0 1.2 >sigma
1 155 LEU 7 9 36 3 8.3 -1.1 >sigma
1 156 PRO 5 0 17 0 0.0 -1.6 >sigma
1 157 LYS 7 5 19 3 15.8 -0.7 .
1 158 ALA 3 22 42 12 28.6 0.0 .
1 159 TYR 6 26 70 15 21.4 -0.4 .
1 160 SER 4 16 15 9 60.0 1.7 >sigma
1 161 THR 4 17 24 11 45.8 0.9 .
1 162 GLY 3 4 16 3 18.8 -0.5 .
1 163 PHE 7 31 73 13 17.8 -0.6 .
1 164 ILE 6 25 28 11 39.3 0.6 .
1 165 GLY 3 15 22 8 36.4 0.4 .
1 166 CYS 4 27 35 16 45.7 0.9 .
1 167 ILE 6 35 65 20 30.8 0.1 .
1 168 ARG 7 14 39 9 23.1 -0.3 .
1 169 ASP 4 13 18 8 44.4 0.9 .
1 170 VAL 5 17 44 11 25.0 -0.2 .
1 171 ILE 6 22 42 14 33.3 0.3 .
1 172 VAL 5 23 34 17 50.0 1.2 >sigma
1 173 ASP 4 6 17 5 29.4 0.0 .
1 174 ARG 7 13 13 9 69.2 2.2 >sigma
1 175 GLN 7 12 28 10 35.7 0.4 .
1 176 GLU 5 1 14 1 7.1 -1.2 >sigma
1 177 LEU 7 3 14 2 14.3 -0.8 .
1 178 HIS 6 8 18 5 27.8 -0.0 .
1 179 LEU 7 13 36 7 19.4 -0.5 .
1 180 VAL 5 13 30 7 23.3 -0.3 .
1 181 GLU 5 13 22 9 40.9 0.7 .
1 182 ASP 4 10 23 8 34.8 0.3 .
1 183 ALA 3 17 35 8 22.9 -0.3 .
1 184 LEU 7 4 23 2 8.7 -1.1 >sigma
1 185 ASN 6 7 13 5 38.5 0.5 .
1 186 ASN 6 6 15 4 26.7 -0.1 .
1 187 PRO 5 3 12 3 25.0 -0.2 .
1 188 THR 4 6 12 4 33.3 0.3 .
1 189 ILE 6 12 28 4 14.3 -0.8 .
1 190 LEU 7 17 17 8 47.1 1.0 >sigma
1 191 HIS 6 19 20 13 65.0 2.0 >sigma
1 192 CYS 4 15 21 13 61.9 1.8 >sigma
1 193 SER 4 5 7 2 28.6 0.0 .
1 194 ALA 3 11 12 6 50.0 1.2 >sigma
1 195 LYS 7 7 6 3 50.0 1.2 >sigma
stop_
save_
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