NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545514 |
2lgj   |
17811 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lgj
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 191
_NOE_completeness_stats.Total_atom_count 2894
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1012
_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 24.9
_NOE_completeness_stats.Constraint_unexpanded_count 1113
_NOE_completeness_stats.Constraint_count 1113
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1940
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 174
_NOE_completeness_stats.Constraint_intraresidue_count 92
_NOE_completeness_stats.Constraint_surplus_count 19
_NOE_completeness_stats.Constraint_observed_count 828
_NOE_completeness_stats.Constraint_expected_count 1924
_NOE_completeness_stats.Constraint_matched_count 479
_NOE_completeness_stats.Constraint_unmatched_count 349
_NOE_completeness_stats.Constraint_exp_nonobs_count 1445
_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 369 819 267 32.6 1.0 >sigma
medium-range 201 398 78 19.6 -0.5 .
long-range 258 707 134 19.0 -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 11 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 146 68 0 0 0 0 3 41 0 0 . 24 46.6 43.3
shell 2.50 3.00 295 141 0 0 0 0 1 37 0 0 . 103 47.8 46.2
shell 3.00 3.50 555 135 0 0 0 0 1 22 0 0 . 112 24.3 34.2
shell 3.50 4.00 917 135 0 0 0 0 0 9 0 0 . 126 14.7 24.9
shell 4.00 4.50 1557 175 0 0 0 0 0 1 0 0 . 174 11.2 18.8
shell 4.50 5.00 2191 90 0 0 0 0 0 1 0 0 . 89 4.1 13.1
shell 5.00 5.50 2808 41 0 0 0 0 0 0 0 0 . 41 1.5 9.3
shell 5.50 6.00 3323 20 0 0 0 0 0 0 0 0 . 20 0.6 6.8
shell 6.00 6.50 3726 12 0 0 0 0 0 0 0 0 . 12 0.3 5.3
shell 6.50 7.00 4131 10 0 0 0 0 0 0 0 0 . 10 0.2 4.2
shell 7.00 7.50 4630 1 0 0 0 0 0 0 0 0 . 1 0.0 3.4
shell 7.50 8.00 5180 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
shell 8.00 8.50 5584 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4
shell 8.50 9.00 5930 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0
sums . . 40984 828 0 0 0 0 5 111 0 0 . 712 . .
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 3 4 3 75.0 3.0 >sigma
1 2 ALA 3 5 8 5 62.5 2.2 >sigma
1 3 GLU 5 2 9 2 22.2 -0.2 .
1 4 PRO 5 0 19 0 0.0 -1.5 >sigma
1 5 LEU 7 5 27 2 7.4 -1.1 >sigma
1 6 LEU 7 18 52 12 23.1 -0.1 .
1 7 VAL 5 14 38 11 28.9 0.2 .
1 8 VAL 5 15 36 12 33.3 0.5 .
1 9 GLY 3 12 17 6 35.3 0.6 .
1 10 LEU 7 11 17 3 17.6 -0.5 .
1 11 GLY 3 5 15 3 20.0 -0.3 .
1 12 ASN 6 1 8 0 0.0 -1.5 >sigma
1 13 PRO 5 4 10 0 0.0 -1.5 >sigma
1 14 GLY 3 0 12 0 0.0 -1.5 >sigma
1 15 PRO 5 0 10 0 0.0 -1.5 >sigma
1 16 THR 4 0 13 0 0.0 -1.5 >sigma
1 17 TYR 6 9 25 5 20.0 -0.3 .
1 18 ALA 3 8 17 3 17.6 -0.5 .
1 19 LYS 7 8 13 6 46.2 1.3 >sigma
1 20 THR 4 13 21 8 38.1 0.8 .
1 21 ARG 7 6 12 3 25.0 -0.0 .
1 22 HIS 6 4 16 4 25.0 -0.0 .
1 23 ASN 6 3 14 2 14.3 -0.7 .
1 24 LEU 7 14 41 7 17.1 -0.5 .
1 25 GLY 3 15 24 9 37.5 0.7 .
1 26 PHE 7 9 29 4 13.8 -0.7 .
1 27 MET 6 12 25 5 20.0 -0.3 .
1 28 VAL 5 18 41 8 19.5 -0.4 .
1 29 ALA 3 15 29 8 27.6 0.1 .
1 30 ASP 4 14 17 9 52.9 1.7 >sigma
1 31 VAL 5 11 25 6 24.0 -0.1 .
1 32 LEU 7 12 38 5 13.2 -0.7 .
1 33 ALA 3 16 26 10 38.5 0.8 .
1 34 GLY 3 5 12 3 25.0 -0.0 .
1 35 ARG 7 9 15 7 46.7 1.3 >sigma
1 36 ILE 6 16 19 9 47.4 1.3 >sigma
1 37 GLY 3 6 13 6 46.2 1.3 >sigma
1 38 SER 4 12 17 6 35.3 0.6 .
1 39 ALA 3 7 7 4 57.1 1.9 >sigma
1 40 PHE 7 13 22 7 31.8 0.4 .
1 41 LYS 7 9 12 7 58.3 2.0 >sigma
1 42 VAL 5 8 18 6 33.3 0.5 .
1 43 HIS 6 9 10 3 30.0 0.3 .
1 44 LYS 7 0 4 0 0.0 -1.5 >sigma
1 45 LYS 7 0 11 0 0.0 -1.5 >sigma
1 46 SER 4 8 16 3 18.8 -0.4 .
1 47 GLY 3 3 7 2 28.6 0.2 .
1 48 ALA 3 12 10 7 70.0 2.7 >sigma
1 49 GLU 5 18 26 8 30.8 0.3 .
1 50 VAL 5 26 31 14 45.2 1.2 >sigma
1 51 VAL 5 29 40 15 37.5 0.7 .
1 52 THR 4 16 13 8 61.5 2.2 >sigma
1 53 GLY 3 11 10 6 60.0 2.1 >sigma
1 54 ARG 7 6 16 3 18.8 -0.4 .
1 55 LEU 7 11 38 5 13.2 -0.7 .
1 56 ALA 3 9 20 6 30.0 0.3 .
1 57 GLY 3 5 12 4 33.3 0.5 .
1 58 THR 4 9 19 4 21.1 -0.3 .
1 59 SER 4 7 16 6 37.5 0.7 .
1 60 VAL 5 11 49 9 18.4 -0.4 .
1 61 VAL 5 24 40 20 50.0 1.5 >sigma
1 62 LEU 7 17 39 11 28.2 0.2 .
1 63 ALA 3 20 28 15 53.6 1.7 >sigma
1 64 LYS 7 7 35 5 14.3 -0.7 .
1 65 PRO 5 3 31 2 6.5 -1.1 >sigma
1 66 ARG 7 6 8 3 37.5 0.7 .
1 67 CYS 4 8 19 7 36.8 0.7 .
1 68 TYR 6 9 17 4 23.5 -0.1 .
1 69 MET 6 7 24 5 20.8 -0.3 .
1 70 ASN 6 1 18 0 0.0 -1.5 >sigma
1 71 GLU 5 8 23 3 13.0 -0.7 .
1 72 SER 4 8 22 7 31.8 0.4 .
1 73 GLY 3 13 21 7 33.3 0.5 .
1 74 ARG 7 7 19 4 21.1 -0.3 .
1 75 GLN 7 5 22 3 13.6 -0.7 .
1 76 VAL 5 2 42 2 4.8 -1.2 >sigma
1 77 GLY 3 10 13 3 23.1 -0.1 .
1 78 PRO 5 6 21 3 14.3 -0.7 .
1 79 LEU 7 19 42 8 19.0 -0.4 .
1 80 ALA 3 13 26 10 38.5 0.8 .
1 81 LYS 7 5 16 4 25.0 -0.0 .
1 82 PHE 7 7 21 3 14.3 -0.7 .
1 83 TYR 6 7 28 5 17.9 -0.5 .
1 84 SER 4 3 9 2 22.2 -0.2 .
1 85 VAL 5 2 30 2 6.7 -1.1 >sigma
1 86 PRO 5 0 17 0 0.0 -1.5 >sigma
1 87 PRO 5 0 14 0 0.0 -1.5 >sigma
1 88 GLN 7 0 16 0 0.0 -1.5 >sigma
1 89 GLN 7 0 13 0 0.0 -1.5 >sigma
1 90 ILE 6 4 32 3 9.4 -1.0 .
1 91 VAL 5 13 25 6 24.0 -0.1 .
1 92 VAL 5 12 27 9 33.3 0.5 .
1 93 ILE 6 19 38 11 28.9 0.2 .
1 94 HIS 6 14 15 5 33.3 0.5 .
1 95 ASP 4 15 23 7 30.4 0.3 .
1 96 GLU 5 14 32 10 31.3 0.4 .
1 97 LEU 7 10 26 5 19.2 -0.4 .
1 98 ASP 4 9 15 7 46.7 1.3 >sigma
1 99 ILE 6 8 25 6 24.0 -0.1 .
1 100 ASP 4 9 10 6 60.0 2.1 >sigma
1 101 PHE 7 10 21 8 38.1 0.8 .
1 102 GLY 3 9 14 5 35.7 0.6 .
1 103 ARG 7 9 9 4 44.4 1.2 >sigma
1 104 ILE 6 21 39 11 28.2 0.2 .
1 105 ARG 7 9 20 5 25.0 -0.0 .
1 106 LEU 7 7 33 4 12.1 -0.8 .
1 107 LYS 7 0 10 0 0.0 -1.5 >sigma
1 108 LEU 7 5 11 0 0.0 -1.5 >sigma
1 109 GLY 3 6 4 1 25.0 -0.0 .
1 110 GLY 3 3 4 1 25.0 -0.0 .
1 111 GLY 3 0 8 0 0.0 -1.5 >sigma
1 112 GLU 5 0 9 0 0.0 -1.5 >sigma
1 113 GLY 3 2 12 0 0.0 -1.5 >sigma
1 114 GLY 3 0 8 0 0.0 -1.5 >sigma
1 115 HIS 6 1 10 0 0.0 -1.5 >sigma
1 116 ASN 6 2 10 0 0.0 -1.5 >sigma
1 117 GLY 3 7 16 2 12.5 -0.8 .
1 118 LEU 7 12 22 5 22.7 -0.2 .
1 119 ARG 7 12 15 6 40.0 0.9 .
1 120 SER 4 9 19 4 21.1 -0.3 .
1 121 VAL 5 16 39 11 28.2 0.2 .
1 122 ALA 3 14 19 8 42.1 1.0 >sigma
1 123 SER 4 8 13 7 53.8 1.7 >sigma
1 124 ALA 3 16 19 9 47.4 1.3 >sigma
1 125 LEU 7 18 32 14 43.8 1.1 >sigma
1 126 GLY 3 10 12 6 50.0 1.5 >sigma
1 127 THR 4 9 20 6 30.0 0.3 .
1 128 LYS 7 4 11 3 27.3 0.1 .
1 129 ASN 6 3 11 2 18.2 -0.4 .
1 130 PHE 7 0 8 0 0.0 -1.5 >sigma
1 131 HIS 6 0 10 0 0.0 -1.5 >sigma
1 132 ARG 7 9 13 4 30.8 0.3 .
1 133 VAL 5 18 45 12 26.7 0.1 .
1 134 ARG 7 9 26 5 19.2 -0.4 .
1 135 ILE 6 19 47 7 14.9 -0.6 .
1 136 GLY 3 10 19 4 21.1 -0.3 .
1 137 VAL 5 12 27 7 25.9 0.0 .
1 138 GLY 3 5 16 3 18.8 -0.4 .
1 139 ARG 7 2 12 0 0.0 -1.5 >sigma
1 140 PRO 5 0 15 0 0.0 -1.5 >sigma
1 141 PRO 5 1 7 1 14.3 -0.7 .
1 142 GLY 3 1 7 1 14.3 -0.7 .
1 143 ARG 7 0 6 0 0.0 -1.5 >sigma
1 144 LYS 7 6 20 3 15.0 -0.6 .
1 145 ASP 4 6 12 3 25.0 -0.0 .
1 146 PRO 5 3 20 2 10.0 -0.9 .
1 147 ALA 3 7 16 4 25.0 -0.0 .
1 148 ALA 3 7 17 6 35.3 0.6 .
1 149 PHE 7 9 26 7 26.9 0.1 .
1 150 VAL 5 12 22 9 40.9 0.9 .
1 151 LEU 7 7 22 5 22.7 -0.2 .
1 152 GLU 5 4 14 3 21.4 -0.2 .
1 153 ASN 6 9 11 5 45.5 1.2 >sigma
1 154 PHE 7 5 8 3 37.5 0.7 .
1 155 THR 4 6 17 3 17.6 -0.5 .
1 156 ALA 3 6 12 3 25.0 -0.0 .
1 157 ALA 3 11 16 6 37.5 0.7 .
1 158 GLU 5 10 25 4 16.0 -0.6 .
1 159 ARG 7 13 20 8 40.0 0.9 .
1 160 ALA 3 11 13 6 46.2 1.3 >sigma
1 161 GLU 5 8 27 4 14.8 -0.6 .
1 162 VAL 5 7 24 3 12.5 -0.8 .
1 163 PRO 5 3 17 2 11.8 -0.8 .
1 164 THR 4 7 17 4 23.5 -0.1 .
1 165 ILE 6 21 37 11 29.7 0.3 .
1 166 VAL 5 17 31 12 38.7 0.8 .
1 167 GLU 5 7 15 6 40.0 0.9 .
1 168 GLN 7 10 17 7 41.2 1.0 .
1 169 ALA 3 18 22 10 45.5 1.2 >sigma
1 170 ALA 3 11 16 5 31.3 0.4 .
1 171 ASP 4 9 13 7 53.8 1.7 >sigma
1 172 ALA 3 18 22 9 40.9 0.9 .
1 173 THR 4 9 19 5 26.3 0.1 .
1 174 GLU 5 10 25 6 24.0 -0.1 .
1 175 LEU 7 13 35 7 20.0 -0.3 .
1 176 LEU 7 19 36 7 19.4 -0.4 .
1 177 ILE 6 13 38 7 18.4 -0.4 .
1 178 ALA 3 11 19 6 31.6 0.4 .
1 179 GLN 7 6 15 4 26.7 0.1 .
1 180 GLY 3 6 15 2 13.3 -0.7 .
1 181 LEU 7 4 28 1 3.6 -1.3 >sigma
1 182 GLU 5 3 22 2 9.1 -1.0 .
1 183 PRO 5 1 31 1 3.2 -1.3 >sigma
1 184 ALA 3 8 36 7 19.4 -0.4 .
1 185 GLN 7 16 22 9 40.9 0.9 .
1 186 ASN 6 9 15 7 46.7 1.3 >sigma
1 187 THR 4 13 19 6 31.6 0.4 .
1 188 VAL 5 13 27 8 29.6 0.3 .
1 189 HIS 6 14 12 7 58.3 2.0 >sigma
1 190 ALA 3 6 12 6 50.0 1.5 >sigma
1 191 TRP 10 5 12 2 16.7 -0.5 .
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 3:28:36 PM GMT (wattos1)