NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
306495 |
1p88   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1p88
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 11
_NOE_completeness_stats.Residue_count 216
_NOE_completeness_stats.Total_atom_count 3275
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1144
_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 33.7
_NOE_completeness_stats.Constraint_unexpanded_count 2106
_NOE_completeness_stats.Constraint_count 2106
_NOE_completeness_stats.Constraint_exp_unfiltered_count 4380
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 59
_NOE_completeness_stats.Constraint_intraresidue_count 295
_NOE_completeness_stats.Constraint_surplus_count 2
_NOE_completeness_stats.Constraint_observed_count 1750
_NOE_completeness_stats.Constraint_expected_count 4378
_NOE_completeness_stats.Constraint_matched_count 1474
_NOE_completeness_stats.Constraint_unmatched_count 276
_NOE_completeness_stats.Constraint_exp_nonobs_count 2904
_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 560 927 452 48.8 1.0 >sigma
medium-range 355 843 272 32.3 -0.4 .
long-range 835 2608 750 28.8 -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 2.00 221 138 0 11 39 0 81 0 7 0 . 0 62.4 62.4
shell 2.00 2.50 535 348 0 107 102 0 116 0 23 0 . 0 65.0 64.3
shell 2.50 3.00 790 403 0 62 103 0 201 0 37 0 . 0 51.0 57.5
shell 3.00 3.50 1156 360 0 0 110 0 201 0 49 0 . 0 31.1 46.2
shell 3.50 4.00 1676 225 0 0 0 4 125 1 94 1 . 0 13.4 33.7
shell 4.00 4.50 2872 211 0 0 0 0 35 1 175 0 . 0 7.3 23.2
shell 4.50 5.00 3558 59 0 0 0 0 0 0 59 0 . 0 1.7 16.1
shell 5.00 5.50 4123 6 0 0 0 0 0 0 6 0 . 0 0.1 11.7
shell 5.50 6.00 4843 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
shell 6.00 6.50 5518 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9
shell 6.50 7.00 6435 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5
shell 7.00 7.50 6956 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5
shell 7.50 8.00 7617 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
shell 8.00 8.50 8161 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.50 9.00 8749 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8
sums . . 63210 1750 0 180 354 4 759 2 450 1 . 0 . .
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 SER 4 10 29 7 24.1 -0.8 .
1 2 ASN 6 4 30 4 13.3 -1.4 >sigma
1 3 ARG 7 12 71 11 15.5 -1.3 >sigma
1 4 ALA 3 17 42 15 35.7 -0.1 .
1 5 LEU 7 29 93 26 28.0 -0.6 .
1 6 LEU 7 36 77 32 41.6 0.2 .
1 7 LEU 7 28 81 23 28.4 -0.6 .
1 8 ALA 3 21 40 18 45.0 0.4 .
1 9 ALA 3 24 47 22 46.8 0.5 .
1 10 LEU 7 26 70 25 35.7 -0.1 .
1 11 ALA 3 25 37 21 56.8 1.1 >sigma
1 12 HIS 6 16 24 11 45.8 0.4 .
1 13 GLY 3 10 12 7 58.3 1.2 >sigma
1 14 LYS 7 17 45 14 31.1 -0.4 .
1 15 THR 4 27 41 21 51.2 0.8 .
1 16 VAL 5 22 46 19 41.3 0.2 .
1 17 LEU 7 31 79 25 31.6 -0.4 .
1 18 THR 4 21 37 19 51.4 0.8 .
1 19 ASN 6 9 20 8 40.0 0.1 .
1 20 LEU 7 29 70 24 34.3 -0.2 .
1 21 LEU 7 16 26 12 46.2 0.5 .
1 22 ASP 4 12 10 8 80.0 2.4 >sigma
1 23 SER 4 10 20 6 30.0 -0.5 .
1 24 ASP 4 5 17 3 17.6 -1.2 >sigma
1 25 ASP 4 11 29 8 27.6 -0.6 .
1 26 VAL 5 24 60 21 35.0 -0.2 .
1 27 ARG 7 13 35 12 34.3 -0.2 .
1 28 HIS 6 23 42 20 47.6 0.5 .
1 29 MET 6 23 69 21 30.4 -0.4 .
1 30 LEU 7 20 72 19 26.4 -0.7 .
1 31 ASN 6 13 25 11 44.0 0.3 .
1 32 ALA 3 20 41 17 41.5 0.2 .
1 33 LEU 7 39 90 33 36.7 -0.1 .
1 34 THR 4 18 23 10 43.5 0.3 .
1 35 ALA 3 18 31 17 54.8 1.0 .
1 36 LEU 7 30 80 25 31.3 -0.4 .
1 37 GLY 3 12 10 7 70.0 1.8 >sigma
1 38 VAL 5 20 63 18 28.6 -0.5 .
1 39 SER 4 13 15 8 53.3 0.9 .
1 40 TYR 6 19 56 13 23.2 -0.8 .
1 41 THR 4 14 15 9 60.0 1.3 >sigma
1 42 LEU 7 22 46 18 39.1 0.1 .
1 43 SER 4 12 24 8 33.3 -0.3 .
1 44 ALA 3 1 9 1 11.1 -1.5 >sigma
1 45 ASP 4 5 13 5 38.5 0.0 .
1 46 ARG 7 12 33 11 33.3 -0.3 .
1 47 THR 4 15 28 14 50.0 0.7 .
1 48 ARG 7 18 41 15 36.6 -0.1 .
1 49 CYS 4 18 35 13 37.1 -0.1 .
1 50 GLU 5 22 35 14 40.0 0.1 .
1 51 ILE 6 32 79 27 34.2 -0.2 .
1 52 ILE 6 23 50 16 32.0 -0.3 .
1 53 GLY 3 18 24 16 66.7 1.6 >sigma
1 54 ASN 6 13 30 11 36.7 -0.1 .
1 55 GLY 3 15 18 12 66.7 1.6 >sigma
1 56 GLY 3 10 18 7 38.9 0.0 .
1 57 PRO 5 3 42 3 7.1 -1.8 >sigma
1 58 LEU 7 21 68 20 29.4 -0.5 .
1 59 HIS 6 7 15 5 33.3 -0.3 .
1 60 ALA 3 18 35 16 45.7 0.4 .
1 61 GLU 5 6 7 4 57.1 1.1 >sigma
1 62 GLY 3 6 5 5 100.0 3.5 >sigma
1 63 ALA 3 9 13 8 61.5 1.3 >sigma
1 64 LEU 7 27 57 24 42.1 0.2 .
1 65 GLU 5 14 24 11 45.8 0.4 .
1 66 LEU 7 32 71 30 42.3 0.2 .
1 67 PHE 7 8 25 6 24.0 -0.8 .
1 68 LEU 7 21 72 19 26.4 -0.7 .
1 69 GLY 3 5 29 5 17.2 -1.2 >sigma
1 70 ASN 6 2 20 2 10.0 -1.6 >sigma
1 71 ALA 3 11 37 11 29.7 -0.5 .
1 72 GLY 3 2 18 1 5.6 -1.9 >sigma
1 73 THR 4 2 27 1 3.7 -2.0 >sigma
1 74 ALA 3 7 39 7 17.9 -1.1 >sigma
1 75 MET 6 23 71 21 29.6 -0.5 .
1 76 ARG 7 12 92 12 13.0 -1.4 >sigma
1 77 PRO 5 9 52 9 17.3 -1.2 >sigma
1 78 LEU 7 31 78 29 37.2 -0.0 .
1 79 ALA 3 22 46 19 41.3 0.2 .
1 80 ALA 3 23 42 23 54.8 1.0 .
1 81 ALA 3 22 33 19 57.6 1.1 >sigma
1 82 LEU 7 32 70 29 41.4 0.2 .
1 83 CYS 4 19 33 14 42.4 0.3 .
1 84 LEU 7 23 70 21 30.0 -0.5 .
1 85 GLY 3 9 17 5 29.4 -0.5 .
1 86 SER 4 6 9 5 55.6 1.0 >sigma
1 87 ASN 6 14 28 11 39.3 0.1 .
1 88 ASP 4 12 17 9 52.9 0.9 .
1 89 ILE 6 27 78 23 29.5 -0.5 .
1 90 VAL 5 25 49 20 40.8 0.2 .
1 91 LEU 7 32 78 28 35.9 -0.1 .
1 92 THR 4 17 37 14 37.8 -0.0 .
1 93 GLY 3 11 33 7 21.2 -1.0 .
1 94 GLU 5 8 26 7 26.9 -0.6 .
1 95 PRO 5 1 15 0 0.0 -2.2 >sigma
1 96 ARG 7 3 18 3 16.7 -1.2 >sigma
1 97 MET 6 17 68 16 23.5 -0.8 .
1 98 LYS 7 5 49 3 6.1 -1.8 >sigma
1 99 GLU 5 8 15 7 46.7 0.5 .
1 100 ARG 7 8 37 6 16.2 -1.2 >sigma
1 101 PRO 5 5 20 5 25.0 -0.7 .
1 102 ILE 6 25 77 24 31.2 -0.4 .
1 103 GLY 3 9 30 8 26.7 -0.6 .
1 104 HIS 6 10 28 9 32.1 -0.3 .
1 105 LEU 7 28 84 26 31.0 -0.4 .
1 106 VAL 5 27 61 25 41.0 0.2 .
1 107 ASP 4 17 19 14 73.7 2.0 >sigma
1 108 ALA 3 17 37 14 37.8 -0.0 .
1 109 LEU 7 29 88 26 29.5 -0.5 .
1 110 ARG 7 21 43 15 34.9 -0.2 .
1 111 LEU 7 21 32 18 56.3 1.0 >sigma
1 112 GLY 3 19 25 14 56.0 1.0 >sigma
1 113 GLY 3 11 12 9 75.0 2.1 >sigma
1 114 ALA 3 24 38 19 50.0 0.7 .
1 115 LYS 7 14 29 10 34.5 -0.2 .
1 116 ILE 6 25 77 22 28.6 -0.5 .
1 117 THR 4 13 29 9 31.0 -0.4 .
1 118 TYR 6 14 37 12 32.4 -0.3 .
1 119 LEU 7 20 59 14 23.7 -0.8 .
1 120 GLU 5 6 30 6 20.0 -1.0 >sigma
1 121 GLN 7 9 22 6 27.3 -0.6 .
1 122 GLU 5 12 17 9 52.9 0.9 .
1 123 ASN 6 17 32 16 50.0 0.7 .
1 124 TYR 6 18 40 12 30.0 -0.5 .
1 125 PRO 5 5 63 5 7.9 -1.7 >sigma
1 126 PRO 5 11 53 10 18.9 -1.1 >sigma
1 127 LEU 7 25 72 21 29.2 -0.5 .
1 128 ARG 7 21 49 15 30.6 -0.4 .
1 129 LEU 7 26 79 21 26.6 -0.7 .
1 130 GLN 7 13 40 9 22.5 -0.9 .
1 131 GLY 3 16 19 11 57.9 1.1 >sigma
1 132 GLY 3 12 14 10 71.4 1.9 >sigma
1 133 PHE 7 19 74 17 23.0 -0.9 .
1 134 THR 4 18 24 15 62.5 1.4 >sigma
1 135 GLY 3 13 25 12 48.0 0.6 .
1 136 GLY 3 13 10 9 90.0 3.0 >sigma
1 137 ASN 6 13 13 11 84.6 2.7 >sigma
1 138 VAL 5 27 62 23 37.1 -0.1 .
1 139 ASP 4 11 19 8 42.1 0.2 .
1 140 VAL 5 24 63 20 31.7 -0.4 .
1 141 ASP 4 11 30 9 30.0 -0.5 .
1 142 GLY 3 17 22 13 59.1 1.2 >sigma
1 143 SER 4 8 12 8 66.7 1.6 >sigma
1 144 VAL 5 8 35 8 22.9 -0.9 .
1 145 SER 4 4 27 4 14.8 -1.3 >sigma
1 146 SER 4 7 29 7 24.1 -0.8 .
1 147 GLN 7 5 44 5 11.4 -1.5 >sigma
1 148 PHE 7 12 78 12 15.4 -1.3 >sigma
1 149 LEU 7 9 83 9 10.8 -1.6 >sigma
1 150 THR 4 14 43 14 32.6 -0.3 .
1 151 ALA 3 18 43 18 41.9 0.2 .
1 152 LEU 7 28 80 26 32.5 -0.3 .
1 153 LEU 7 23 82 22 26.8 -0.6 .
1 154 MET 6 29 68 26 38.2 0.0 .
1 155 THR 4 18 48 17 35.4 -0.1 .
1 156 ALA 3 14 37 13 35.1 -0.2 .
1 157 PRO 5 21 60 20 33.3 -0.3 .
1 158 LEU 7 21 64 19 29.7 -0.5 .
1 159 ALA 3 18 34 17 50.0 0.7 .
1 160 PRO 5 9 22 9 40.9 0.2 .
1 161 GLU 5 17 19 14 73.7 2.0 >sigma
1 162 ASP 4 15 18 12 66.7 1.6 >sigma
1 163 THR 4 27 41 23 56.1 1.0 >sigma
1 164 VAL 5 21 41 18 43.9 0.3 .
1 165 ILE 6 32 83 26 31.3 -0.4 .
1 166 ARG 7 22 31 17 54.8 1.0 .
1 167 ILE 6 41 81 33 40.7 0.2 .
1 168 LYS 7 18 31 13 41.9 0.2 .
1 169 GLY 3 6 6 4 66.7 1.6 >sigma
1 170 ASP 4 6 10 6 60.0 1.3 >sigma
1 171 LEU 7 20 71 19 26.8 -0.6 .
1 172 VAL 5 13 35 11 31.4 -0.4 .
1 173 SER 4 6 27 4 14.8 -1.3 >sigma
1 174 LYS 7 8 44 8 18.2 -1.1 >sigma
1 175 PRO 5 3 19 3 15.8 -1.3 >sigma
1 176 TYR 6 9 42 8 19.0 -1.1 >sigma
1 177 ILE 6 21 82 19 23.2 -0.8 .
1 178 ASP 4 9 21 9 42.9 0.3 .
1 179 ILE 6 16 39 13 33.3 -0.3 .
1 180 THR 4 24 53 21 39.6 0.1 .
1 181 LEU 7 28 67 25 37.3 -0.0 .
1 182 ASN 6 16 23 11 47.8 0.6 .
1 183 LEU 7 21 65 19 29.2 -0.5 .
1 184 MET 6 24 69 22 31.9 -0.4 .
1 185 LYS 7 24 47 22 46.8 0.5 .
1 186 THR 4 18 33 15 45.5 0.4 .
1 187 PHE 7 16 77 16 20.8 -1.0 .
1 188 GLY 3 10 13 9 69.2 1.8 >sigma
1 189 VAL 5 19 59 17 28.8 -0.5 .
1 190 GLU 5 14 24 12 50.0 0.7 .
1 191 ILE 6 25 74 21 28.4 -0.6 .
1 192 GLU 5 14 18 10 55.6 1.0 >sigma
1 193 ASN 6 9 9 6 66.7 1.6 >sigma
1 194 GLN 7 11 25 6 24.0 -0.8 .
1 195 HIS 6 2 13 1 7.7 -1.7 >sigma
1 196 TYR 6 5 24 3 12.5 -1.5 >sigma
1 197 GLN 7 14 42 13 31.0 -0.4 .
1 198 GLN 7 21 51 18 35.3 -0.2 .
1 199 PHE 7 20 82 18 22.0 -0.9 .
1 200 VAL 5 18 29 14 48.3 0.6 .
1 201 VAL 5 24 54 20 37.0 -0.1 .
1 202 LYS 7 13 15 9 60.0 1.3 >sigma
1 203 GLY 3 19 23 17 73.9 2.1 >sigma
1 204 GLY 3 12 11 9 81.8 2.5 >sigma
1 205 GLN 7 13 47 12 25.5 -0.7 .
1 206 SER 4 9 11 7 63.6 1.5 >sigma
1 207 TYR 6 14 65 11 16.9 -1.2 >sigma
1 208 GLN 7 16 20 13 65.0 1.5 >sigma
1 209 SER 4 10 28 7 25.0 -0.7 .
1 210 PRO 5 8 29 7 24.1 -0.8 .
1 211 GLY 3 11 13 8 61.5 1.3 >sigma
1 212 THR 4 14 18 9 50.0 0.7 .
1 213 TYR 6 17 42 13 31.0 -0.4 .
1 214 LEU 7 18 34 15 44.1 0.3 .
1 215 VAL 5 15 41 13 31.7 -0.4 .
1 216 GLU 5 9 13 8 61.5 1.3 >sigma
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 10:17:35 PM GMT (wattos1)