NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
633809 | 5y08 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5y08 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 205 _NOE_completeness_stats.Total_atom_count 3110 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1094 _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 48.9 _NOE_completeness_stats.Constraint_unexpanded_count 4071 _NOE_completeness_stats.Constraint_count 5270 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3082 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 1381 _NOE_completeness_stats.Constraint_surplus_count 505 _NOE_completeness_stats.Constraint_observed_count 3384 _NOE_completeness_stats.Constraint_expected_count 2798 _NOE_completeness_stats.Constraint_matched_count 1369 _NOE_completeness_stats.Constraint_unmatched_count 2015 _NOE_completeness_stats.Constraint_exp_nonobs_count 1429 _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 1181 947 653 69.0 0.9 . medium-range 1185 738 365 49.5 -0.0 . long-range 1018 1113 351 31.5 -0.9 . 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 18 14 2 4 1 2 0 0 0 0 . 0 77.8 77.8 shell 2.00 2.50 276 184 33 44 62 18 11 3 1 3 . 7 66.7 67.3 shell 2.50 3.00 557 349 9 49 91 74 38 26 21 17 . 24 62.7 64.3 shell 3.00 3.50 742 362 1 6 26 41 49 68 57 55 . 59 48.8 57.1 shell 3.50 4.00 1205 460 1 2 9 27 49 71 80 75 . 146 38.2 48.9 shell 4.00 4.50 1866 523 0 0 2 10 27 43 42 87 . 312 28.0 40.6 shell 4.50 5.00 2684 442 0 1 1 5 7 30 36 38 . 324 16.5 31.8 shell 5.00 5.50 3160 355 0 0 0 2 4 10 18 22 . 299 11.2 25.6 shell 5.50 6.00 3631 265 0 0 0 1 1 9 14 11 . 229 7.3 20.9 shell 6.00 6.50 3958 141 0 0 0 1 0 3 5 4 . 128 3.6 17.1 shell 6.50 7.00 4401 97 0 0 0 0 0 2 1 1 . 93 2.2 14.2 shell 7.00 7.50 4555 70 0 0 0 0 0 1 3 1 . 65 1.5 12.1 shell 7.50 8.00 5089 45 0 0 0 0 0 0 4 0 . 41 0.9 10.3 shell 8.00 8.50 5275 23 0 0 0 0 0 0 0 3 . 20 0.4 8.9 shell 8.50 9.00 5627 21 0 0 0 0 0 0 0 1 . 20 0.4 7.8 sums . . 43044 3351 46 106 192 181 186 266 282 318 . 1,767 . . 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 -2.9 >sigma 1 2 SER 4 0 6 0 0.0 -2.9 >sigma 1 3 HIS 6 4 6 1 16.7 -2.0 >sigma 1 4 MET 6 7 6 2 33.3 -1.1 >sigma 1 5 ASN 6 15 12 8 66.7 0.7 . 1 6 ASP 4 11 11 8 72.7 1.0 . 1 7 VAL 5 41 39 20 51.3 -0.2 . 1 8 THR 4 15 12 7 58.3 0.2 . 1 9 THR 4 24 14 10 71.4 0.9 . 1 10 GLU 5 14 15 10 66.7 0.7 . 1 11 THR 4 38 31 16 51.6 -0.1 . 1 12 TYR 6 49 39 29 74.4 1.1 >sigma 1 13 GLU 5 31 23 15 65.2 0.6 . 1 14 THR 4 33 22 11 50.0 -0.2 . 1 15 LEU 7 74 72 29 40.3 -0.8 . 1 16 LYS 7 51 47 22 46.8 -0.4 . 1 17 GLN 7 49 20 13 65.0 0.6 . 1 18 SER 4 41 25 11 44.0 -0.6 . 1 19 VAL 5 80 54 28 51.9 -0.1 . 1 20 LEU 7 46 54 19 35.2 -1.0 >sigma 1 21 HIS 6 35 23 15 65.2 0.6 . 1 22 THR 4 47 39 17 43.6 -0.6 . 1 23 PHE 7 92 70 43 61.4 0.4 . 1 24 ALA 3 52 31 21 67.7 0.7 . 1 25 GLN 7 35 25 14 56.0 0.1 . 1 26 LEU 7 47 46 22 47.8 -0.4 . 1 27 THR 4 48 28 17 60.7 0.3 . 1 28 GLY 3 20 9 7 77.8 1.3 >sigma 1 29 TYR 6 49 29 23 79.3 1.3 >sigma 1 30 ASN 6 26 19 13 68.4 0.8 . 1 31 VAL 5 34 34 17 50.0 -0.2 . 1 32 SER 4 25 14 9 64.3 0.5 . 1 33 GLU 5 20 21 11 52.4 -0.1 . 1 34 LEU 7 57 56 25 44.6 -0.5 . 1 35 SER 4 27 16 13 81.3 1.5 >sigma 1 36 LEU 7 30 49 13 26.5 -1.5 >sigma 1 37 THR 4 20 15 7 46.7 -0.4 . 1 38 SER 4 34 21 14 66.7 0.7 . 1 39 HIS 6 41 21 13 61.9 0.4 . 1 40 LEU 7 68 60 21 35.0 -1.0 >sigma 1 41 GLU 5 35 18 11 61.1 0.4 . 1 42 ASN 6 15 12 3 25.0 -1.6 >sigma 1 43 ASP 4 33 17 13 76.5 1.2 >sigma 1 44 LEU 7 58 50 20 40.0 -0.8 . 1 45 GLY 3 29 11 10 90.9 2.0 >sigma 1 46 VAL 5 43 45 19 42.2 -0.7 . 1 47 ASP 4 31 12 10 83.3 1.6 >sigma 1 48 SER 4 37 17 12 70.6 0.9 . 1 49 ILE 6 28 19 14 73.7 1.0 >sigma 1 50 ALA 3 33 25 16 64.0 0.5 . 1 51 LEU 7 47 62 22 35.5 -1.0 >sigma 1 52 ALA 3 31 25 18 72.0 1.0 . 1 53 GLU 5 33 24 14 58.3 0.2 . 1 54 ILE 6 69 69 34 49.3 -0.3 . 1 55 ALA 3 45 38 17 44.7 -0.5 . 1 56 VAL 5 39 24 14 58.3 0.2 . 1 57 SER 4 28 22 14 63.6 0.5 . 1 58 LEU 7 59 60 25 41.7 -0.7 . 1 59 SER 4 24 28 9 32.1 -1.2 >sigma 1 60 ARG 7 19 20 8 40.0 -0.8 . 1 61 GLN 7 43 24 14 58.3 0.2 . 1 62 PHE 7 58 52 25 48.1 -0.3 . 1 63 GLN 7 21 10 8 80.0 1.4 >sigma 1 64 LEU 7 53 50 19 38.0 -0.9 . 1 65 ASN 6 27 11 7 63.6 0.5 . 1 66 THR 4 29 17 11 64.7 0.6 . 1 67 PRO 5 16 12 6 50.0 -0.2 . 1 68 LEU 7 41 49 17 34.7 -1.1 >sigma 1 69 LEU 7 33 28 16 57.1 0.2 . 1 70 ILE 6 37 34 19 55.9 0.1 . 1 71 GLN 7 24 19 10 52.6 -0.1 . 1 72 ASP 4 25 19 14 73.7 1.0 >sigma 1 73 ILE 6 71 59 23 39.0 -0.8 . 1 74 ASN 6 27 12 7 58.3 0.2 . 1 75 THR 4 43 39 23 59.0 0.2 . 1 76 ILE 6 71 68 39 57.4 0.2 . 1 77 LYS 7 35 39 15 38.5 -0.9 . 1 78 ASP 4 31 22 11 50.0 -0.2 . 1 79 ALA 3 51 31 19 61.3 0.4 . 1 80 LEU 7 57 56 25 44.6 -0.5 . 1 81 ASP 4 36 15 11 73.3 1.0 >sigma 1 82 GLY 3 40 17 11 64.7 0.6 . 1 83 ILE 6 79 67 36 53.7 -0.0 . 1 84 LEU 7 53 49 19 38.8 -0.8 . 1 85 GLN 7 31 16 11 68.8 0.8 . 1 86 ARG 7 36 28 13 46.4 -0.4 . 1 87 GLU 5 26 14 7 50.0 -0.2 . 1 88 PHE 7 41 47 16 34.0 -1.1 >sigma 1 89 GLN 7 23 12 7 58.3 0.2 . 1 90 LEU 7 33 56 15 26.8 -1.5 >sigma 1 91 SER 4 14 5 5 100.0 2.5 >sigma 1 92 GLU 5 11 5 4 80.0 1.4 >sigma 1 93 LYS 7 11 5 4 80.0 1.4 >sigma 1 94 VAL 5 11 7 4 57.1 0.2 . 1 95 GLU 5 8 9 4 44.4 -0.5 . 1 96 PRO 5 11 9 6 66.7 0.7 . 1 97 ALA 3 14 13 10 76.9 1.2 >sigma 1 98 ALA 3 9 10 7 70.0 0.8 . 1 99 ILE 6 14 14 10 71.4 0.9 . 1 100 ALA 3 15 13 9 69.2 0.8 . 1 101 LEU 7 39 28 17 60.7 0.3 . 1 102 SER 4 20 20 11 55.0 0.0 . 1 103 GLY 3 22 8 7 87.5 1.8 >sigma 1 104 ASP 4 24 13 9 69.2 0.8 . 1 105 ALA 3 35 33 18 54.5 0.0 . 1 106 ASP 4 28 26 12 46.2 -0.4 . 1 107 LEU 7 33 20 10 50.0 -0.2 . 1 108 TRP 10 63 42 18 42.9 -0.6 . 1 109 LEU 7 44 66 18 27.3 -1.5 >sigma 1 110 GLY 3 41 25 16 64.0 0.5 . 1 111 ASN 6 52 18 15 83.3 1.6 >sigma 1 112 LEU 7 46 41 13 31.7 -1.2 >sigma 1 113 VAL 5 48 60 16 26.7 -1.5 >sigma 1 114 ARG 7 37 52 18 34.6 -1.1 >sigma 1 115 GLN 7 40 26 11 42.3 -0.7 . 1 116 ILE 6 54 55 23 41.8 -0.7 . 1 117 PHE 7 63 59 30 50.8 -0.2 . 1 118 ALA 3 40 29 17 58.6 0.2 . 1 119 SER 4 28 11 7 63.6 0.5 . 1 120 HIS 6 35 19 15 78.9 1.3 >sigma 1 121 SER 4 31 23 15 65.2 0.6 . 1 122 GLY 3 19 10 9 90.0 1.9 >sigma 1 123 TYR 6 41 32 15 46.9 -0.4 . 1 124 ASP 4 23 15 11 73.3 1.0 >sigma 1 125 VAL 5 41 36 18 50.0 -0.2 . 1 126 ASN 6 27 13 10 76.9 1.2 >sigma 1 127 ALA 3 24 17 12 70.6 0.9 . 1 128 LEU 7 43 59 16 27.1 -1.5 >sigma 1 129 ALA 3 25 15 9 60.0 0.3 . 1 130 LEU 7 39 39 14 35.9 -1.0 . 1 131 ASP 4 25 8 8 100.0 2.5 >sigma 1 132 ALA 3 26 17 12 70.6 0.9 . 1 133 GLU 5 35 25 14 56.0 0.1 . 1 134 ILE 6 64 61 29 47.5 -0.4 . 1 135 GLU 5 28 16 11 68.8 0.8 . 1 136 SER 4 28 16 12 75.0 1.1 >sigma 1 137 ASP 4 28 20 12 60.0 0.3 . 1 138 LEU 7 46 50 18 36.0 -1.0 . 1 139 GLY 3 19 10 7 70.0 0.8 . 1 140 ILE 6 52 54 21 38.9 -0.8 . 1 141 ASP 4 21 12 7 58.3 0.2 . 1 142 SER 4 17 10 6 60.0 0.3 . 1 143 VAL 5 24 17 10 58.8 0.2 . 1 144 SER 4 18 20 8 40.0 -0.8 . 1 145 VAL 5 38 37 16 43.2 -0.6 . 1 146 ALA 3 21 20 11 55.0 0.0 . 1 147 SER 4 19 14 8 57.1 0.2 . 1 148 ALA 3 38 26 19 73.1 1.0 >sigma 1 149 GLN 7 52 41 21 51.2 -0.2 . 1 150 GLY 3 28 13 10 76.9 1.2 >sigma 1 151 GLU 5 32 18 11 61.1 0.4 . 1 152 LEU 7 63 71 24 33.8 -1.1 >sigma 1 153 PHE 7 53 62 21 33.9 -1.1 >sigma 1 154 ASN 6 30 15 11 73.3 1.0 >sigma 1 155 THR 4 28 22 14 63.6 0.5 . 1 156 LEU 7 45 69 17 24.6 -1.6 >sigma 1 157 GLN 7 21 11 8 72.7 1.0 . 1 158 LEU 7 59 59 21 35.6 -1.0 >sigma 1 159 ASN 6 23 17 9 52.9 -0.1 . 1 160 SER 4 18 15 7 46.7 -0.4 . 1 161 GLU 5 19 13 10 76.9 1.2 >sigma 1 162 THR 4 17 19 8 42.1 -0.7 . 1 163 ILE 6 28 16 7 43.8 -0.6 . 1 164 ILE 6 40 48 18 37.5 -0.9 . 1 165 ALA 3 19 8 6 75.0 1.1 >sigma 1 166 ASN 6 20 4 4 100.0 2.5 >sigma 1 167 CYS 4 23 21 11 52.4 -0.1 . 1 168 ASN 6 18 14 7 50.0 -0.2 . 1 169 THR 4 40 27 14 51.9 -0.1 . 1 170 LEU 7 51 63 26 41.3 -0.7 . 1 171 SER 4 27 19 9 47.4 -0.4 . 1 172 ALA 3 32 22 14 63.6 0.5 . 1 173 LEU 7 52 57 20 35.1 -1.0 >sigma 1 174 LYS 7 50 60 22 36.7 -1.0 . 1 175 GLN 7 32 17 10 58.8 0.2 . 1 176 CYS 4 41 19 14 73.7 1.0 >sigma 1 177 LEU 7 43 69 17 24.6 -1.6 >sigma 1 178 ALA 3 33 34 14 41.2 -0.7 . 1 179 ALA 3 29 18 11 61.1 0.4 . 1 180 ARG 7 32 43 14 32.6 -1.2 >sigma 1 181 LEU 7 52 67 21 31.3 -1.2 >sigma 1 182 VAL 5 59 40 25 62.5 0.4 . 1 183 GLN 7 24 20 12 60.0 0.3 . 1 184 GLU 5 24 25 7 28.0 -1.4 >sigma 1 185 LYS 7 20 33 7 21.2 -1.8 >sigma 1 186 GLY 3 25 10 7 70.0 0.8 . 1 187 GLN 7 30 16 13 81.3 1.5 >sigma 1 188 ASP 4 28 15 11 73.3 1.0 >sigma 1 189 TRP 10 67 55 26 47.3 -0.4 . 1 190 PHE 7 55 32 17 53.1 -0.1 . 1 191 GLU 5 34 16 12 75.0 1.1 >sigma 1 192 LEU 7 25 15 10 66.7 0.7 . 1 193 THR 4 27 22 13 59.1 0.3 . 1 194 ARG 7 25 16 10 62.5 0.4 . 1 195 ALA 3 14 8 6 75.0 1.1 >sigma 1 196 PRO 5 6 7 2 28.6 -1.4 >sigma 1 197 PRO 5 0 7 0 0.0 -2.9 >sigma 1 198 PRO 5 0 7 0 0.0 -2.9 >sigma 1 199 PRO 5 4 9 2 22.2 -1.7 >sigma 1 200 PRO 5 9 7 4 57.1 0.2 . 1 201 LEU 7 7 4 3 75.0 1.1 >sigma 1 202 ARG 7 2 7 2 28.6 -1.4 >sigma 1 203 SER 4 3 7 2 28.6 -1.4 >sigma 1 204 GLY 3 2 5 2 40.0 -0.8 . 1 205 CYS 4 1 3 1 33.3 -1.1 >sigma stop_ save_
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