NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
638932 | 6k3k | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6k3k save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 199 _NOE_completeness_stats.Total_atom_count 3333 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1158 _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 30.4 _NOE_completeness_stats.Constraint_unexpanded_count 2048 _NOE_completeness_stats.Constraint_count 2048 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2322 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 4 _NOE_completeness_stats.Constraint_intraresidue_count 692 _NOE_completeness_stats.Constraint_surplus_count 3 _NOE_completeness_stats.Constraint_observed_count 1349 _NOE_completeness_stats.Constraint_expected_count 2321 _NOE_completeness_stats.Constraint_matched_count 706 _NOE_completeness_stats.Constraint_unmatched_count 643 _NOE_completeness_stats.Constraint_exp_nonobs_count 1615 _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 563 840 391 46.5 1.1 >sigma medium-range 358 538 135 25.1 0.1 . long-range 428 828 180 21.7 -0.1 . intermolecular 0 115 0 0.0 -1.1 >sigma 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 9 3 0 2 0 1 0 0 0 0 . 0 33.3 33.3 shell 2.00 2.50 238 122 0 23 0 53 0 0 44 0 . 2 51.3 50.6 shell 2.50 3.00 415 202 0 24 0 110 0 0 67 0 . 1 48.7 49.4 shell 3.00 3.50 626 162 0 3 0 52 0 0 93 0 . 14 25.9 38.0 shell 3.50 4.00 1033 217 0 1 0 69 0 0 136 0 . 11 21.0 30.4 shell 4.00 4.50 1722 252 0 0 0 1 0 0 220 0 . 31 14.6 23.7 shell 4.50 5.00 2319 161 0 0 0 0 0 0 136 0 . 25 6.9 17.6 shell 5.00 5.50 2930 80 0 0 0 0 0 0 39 0 . 41 2.7 12.9 shell 5.50 6.00 3409 62 0 0 0 0 0 0 4 0 . 58 1.8 9.9 shell 6.00 6.50 3817 34 0 0 0 0 0 0 0 0 . 34 0.9 7.8 shell 6.50 7.00 4399 20 0 0 0 0 0 0 0 0 . 20 0.5 6.3 shell 7.00 7.50 4676 18 0 0 0 0 0 0 0 0 . 18 0.4 5.2 shell 7.50 8.00 5129 4 0 0 0 0 0 0 0 0 . 4 0.1 4.4 shell 8.00 8.50 5564 3 0 0 0 0 0 0 0 0 . 3 0.1 3.7 shell 8.50 9.00 6052 3 0 0 0 0 0 0 0 0 . 3 0.0 3.2 sums . . 42338 1343 0 53 0 286 0 0 739 0 . 265 . . 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 8 8 3 37.5 0.3 . 1 2 ASP 4 12 17 5 29.4 -0.1 . 1 3 PRO 5 0 13 0 0.0 -1.6 >sigma 1 4 PRO 5 7 19 3 15.8 -0.8 . 1 5 THR 4 17 19 11 57.9 1.3 >sigma 1 6 PHE 7 17 53 11 20.8 -0.6 . 1 7 THR 4 23 31 13 41.9 0.5 . 1 8 PHE 7 15 20 11 55.0 1.2 >sigma 1 9 ASN 6 17 24 13 54.2 1.1 >sigma 1 10 PHE 7 16 33 9 27.3 -0.2 . 1 11 ASN 6 6 18 4 22.2 -0.5 . 1 12 ASN 6 5 10 3 30.0 -0.1 . 1 13 GLU 5 4 13 3 23.1 -0.5 . 1 14 PRO 5 3 14 1 7.1 -1.3 >sigma 1 15 TRP 10 3 40 1 2.5 -1.5 >sigma 1 16 VAL 5 8 21 5 23.8 -0.4 . 1 17 ARG 7 4 15 3 20.0 -0.6 . 1 18 GLY 3 1 8 0 0.0 -1.6 >sigma 1 19 ARG 7 2 11 0 0.0 -1.6 >sigma 1 20 HIS 6 4 10 1 10.0 -1.1 >sigma 1 21 GLU 5 7 10 2 20.0 -0.6 . 1 22 THR 4 11 27 5 18.5 -0.7 . 1 23 TYR 6 6 16 4 25.0 -0.4 . 1 24 LEU 7 8 46 5 10.9 -1.1 >sigma 1 25 CYS 4 10 27 3 11.1 -1.1 >sigma 1 26 TYR 6 11 47 5 10.6 -1.1 >sigma 1 27 GLU 5 14 22 7 31.8 -0.0 . 1 28 VAL 5 18 32 7 21.9 -0.5 . 1 29 GLU 5 23 30 10 33.3 0.1 . 1 30 ARG 7 21 39 12 30.8 -0.1 . 1 31 MET 6 18 27 10 37.0 0.3 . 1 32 HIS 6 14 21 4 19.0 -0.7 . 1 33 ASN 6 0 7 0 0.0 -1.6 >sigma 1 34 ASP 4 4 11 3 27.3 -0.2 . 1 35 THR 4 17 15 10 66.7 1.8 >sigma 1 36 TRP 10 13 18 7 38.9 0.4 . 1 37 VAL 5 22 29 10 34.5 0.1 . 1 38 LEU 7 11 15 5 33.3 0.1 . 1 39 LEU 7 12 34 7 20.6 -0.6 . 1 40 ASN 6 7 11 5 45.5 0.7 . 1 41 GLN 7 9 9 6 66.7 1.8 >sigma 1 42 ARG 7 8 12 4 33.3 0.1 . 1 43 ARG 7 12 20 6 30.0 -0.1 . 1 44 GLY 3 10 11 7 63.6 1.6 >sigma 1 45 PHE 7 12 17 4 23.5 -0.4 . 1 46 LEU 7 16 52 10 19.2 -0.7 . 1 47 CYS 4 6 16 4 25.0 -0.4 . 1 48 ASN 6 7 35 3 8.6 -1.2 >sigma 1 49 GLN 7 5 11 2 18.2 -0.7 . 1 50 ALA 3 4 32 2 6.3 -1.3 >sigma 1 51 PRO 5 4 22 2 9.1 -1.2 >sigma 1 52 HIS 6 6 8 3 37.5 0.3 . 1 53 LYS 7 10 19 5 26.3 -0.3 . 1 54 HIS 6 6 20 4 20.0 -0.6 . 1 55 GLY 3 3 7 2 28.6 -0.2 . 1 56 PHE 7 4 12 1 8.3 -1.2 >sigma 1 57 LEU 7 3 23 1 4.3 -1.4 >sigma 1 58 GLU 5 5 27 2 7.4 -1.3 >sigma 1 59 GLY 3 3 15 3 20.0 -0.6 . 1 60 ARG 7 6 21 3 14.3 -0.9 . 1 61 HIS 6 11 21 3 14.3 -0.9 . 1 62 ALA 3 19 31 10 32.3 0.0 . 1 63 GLU 5 16 29 9 31.0 -0.0 . 1 64 LEU 7 23 29 10 34.5 0.1 . 1 65 CYS 4 15 22 10 45.5 0.7 . 1 66 PHE 7 34 55 22 40.0 0.4 . 1 67 LEU 7 31 38 16 42.1 0.5 . 1 68 ASP 4 14 13 7 53.8 1.1 >sigma 1 69 VAL 5 22 40 16 40.0 0.4 . 1 70 ILE 6 38 51 20 39.2 0.4 . 1 71 PRO 5 6 20 5 25.0 -0.4 . 1 72 PHE 7 14 18 9 50.0 0.9 . 1 73 TRP 10 19 21 8 38.1 0.3 . 1 74 LYS 7 10 9 6 66.7 1.8 >sigma 1 75 LEU 7 26 32 12 37.5 0.3 . 1 76 ASP 4 12 20 6 30.0 -0.1 . 1 77 LEU 7 8 16 4 25.0 -0.4 . 1 78 ASP 4 9 17 6 35.3 0.2 . 1 79 GLN 7 17 29 8 27.6 -0.2 . 1 80 ASP 4 10 12 4 33.3 0.1 . 1 81 TYR 6 28 48 18 37.5 0.3 . 1 82 ARG 7 23 27 13 48.1 0.8 . 1 83 VAL 5 39 42 20 47.6 0.8 . 1 84 THR 4 25 27 14 51.9 1.0 >sigma 1 85 CYS 4 21 24 8 33.3 0.1 . 1 86 PHE 7 25 43 14 32.6 0.0 . 1 87 THR 4 25 27 8 29.6 -0.1 . 1 88 SER 4 9 16 4 25.0 -0.4 . 1 89 TRP 10 20 49 6 12.2 -1.0 >sigma 1 90 SER 4 10 25 3 12.0 -1.0 >sigma 1 91 PRO 5 0 25 0 0.0 -1.6 >sigma 1 92 CYS 4 0 17 0 0.0 -1.6 >sigma 1 93 PHE 7 2 12 1 8.3 -1.2 >sigma 1 94 SER 4 5 12 4 33.3 0.1 . 1 95 CYS 4 18 22 10 45.5 0.7 . 1 96 ALA 3 14 23 9 39.1 0.4 . 1 97 GLN 7 9 14 6 42.9 0.6 . 1 98 GLU 5 15 23 10 43.5 0.6 . 1 99 MET 6 16 47 10 21.3 -0.6 . 1 100 ALA 3 12 28 6 21.4 -0.5 . 1 101 LYS 7 0 19 0 0.0 -1.6 >sigma 1 102 PHE 7 20 61 16 26.2 -0.3 . 1 103 ILE 6 28 44 13 29.5 -0.1 . 1 104 SER 4 15 19 8 42.1 0.5 . 1 105 LYS 7 15 19 7 36.8 0.3 . 1 106 ASN 6 19 29 10 34.5 0.1 . 1 107 LYS 7 14 19 5 26.3 -0.3 . 1 108 HIS 6 6 16 2 12.5 -1.0 >sigma 1 109 VAL 5 39 44 19 43.2 0.6 . 1 110 SER 4 16 14 7 50.0 0.9 . 1 111 LEU 7 51 48 20 41.7 0.5 . 1 112 CYS 4 21 22 11 50.0 0.9 . 1 113 ILE 6 40 38 17 44.7 0.7 . 1 114 PHE 7 30 36 12 33.3 0.1 . 1 115 THR 4 30 27 14 51.9 1.0 >sigma 1 116 ALA 3 13 28 8 28.6 -0.2 . 1 117 ARG 7 14 24 7 29.2 -0.1 . 1 118 ILE 6 22 32 9 28.1 -0.2 . 1 119 TYR 6 13 45 6 13.3 -1.0 . 1 120 ASP 4 6 8 2 25.0 -0.4 . 1 121 ASP 4 0 10 0 0.0 -1.6 >sigma 1 122 GLN 7 0 8 0 0.0 -1.6 >sigma 1 123 GLY 3 0 7 0 0.0 -1.6 >sigma 1 124 ARG 7 0 11 0 0.0 -1.6 >sigma 1 125 CYS 4 1 12 1 8.3 -1.2 >sigma 1 126 GLN 7 6 21 4 19.0 -0.7 . 1 127 GLU 5 11 16 9 56.3 1.3 >sigma 1 128 GLY 3 15 14 9 64.3 1.7 >sigma 1 129 LEU 7 17 34 9 26.5 -0.3 . 1 130 ARG 7 18 32 12 37.5 0.3 . 1 131 THR 4 23 20 15 75.0 2.2 >sigma 1 132 LEU 7 36 58 20 34.5 0.1 . 1 133 ALA 3 20 22 9 40.9 0.5 . 1 134 GLU 5 11 14 7 50.0 0.9 . 1 135 ALA 3 21 24 10 41.7 0.5 . 1 136 GLY 3 14 29 8 27.6 -0.2 . 1 137 ALA 3 17 28 10 35.7 0.2 . 1 138 LYS 7 22 11 5 45.5 0.7 . 1 139 ILE 6 36 35 16 45.7 0.7 . 1 140 SER 4 15 16 9 56.3 1.3 >sigma 1 141 ILE 6 30 39 16 41.0 0.5 . 1 142 MET 6 14 35 12 34.3 0.1 . 1 143 THR 4 9 23 7 30.4 -0.1 . 1 144 TYR 6 15 21 7 33.3 0.1 . 1 145 SER 4 10 21 9 42.9 0.6 . 1 146 GLU 5 9 25 8 32.0 0.0 . 1 147 PHE 7 2 42 2 4.8 -1.4 >sigma 1 148 LYS 7 14 25 5 20.0 -0.6 . 1 149 HIS 6 10 17 9 52.9 1.1 >sigma 1 150 CYS 4 11 22 7 31.8 -0.0 . 1 151 TRP 10 22 38 12 31.6 -0.0 . 1 152 ASP 4 11 12 6 50.0 0.9 . 1 153 THR 4 22 18 12 66.7 1.8 >sigma 1 154 PHE 7 17 48 11 22.9 -0.5 . 1 155 VAL 5 28 31 12 38.7 0.3 . 1 156 ASP 4 12 7 4 57.1 1.3 >sigma 1 157 HIS 6 17 18 4 22.2 -0.5 . 1 158 GLN 7 9 8 4 50.0 0.9 . 1 159 GLY 3 9 6 4 66.7 1.8 >sigma 1 160 CYS 4 9 10 3 30.0 -0.1 . 1 161 PRO 5 5 9 3 33.3 0.1 . 1 162 PHE 7 30 36 9 25.0 -0.4 . 1 163 GLN 7 7 7 3 42.9 0.6 . 1 164 PRO 5 10 23 3 13.0 -1.0 . 1 165 TRP 10 18 25 6 24.0 -0.4 . 1 166 ASP 4 13 8 5 62.5 1.6 >sigma 1 167 GLY 3 10 14 6 42.9 0.6 . 1 168 LEU 7 28 19 11 57.9 1.3 >sigma 1 169 ASP 4 15 15 9 60.0 1.4 >sigma 1 170 GLU 5 20 16 13 81.3 2.5 >sigma 1 171 HIS 6 24 14 13 92.9 3.1 >sigma 1 172 SER 4 16 20 11 55.0 1.2 >sigma 1 173 GLN 7 15 16 10 62.5 1.6 >sigma 1 174 ASP 4 16 18 10 55.6 1.2 >sigma 1 175 LEU 7 28 40 16 40.0 0.4 . 1 176 SER 4 19 19 10 52.6 1.1 >sigma 1 177 GLY 3 16 11 9 81.8 2.6 >sigma 1 178 ARG 7 16 21 10 47.6 0.8 . 1 179 LEU 7 37 47 22 46.8 0.8 . 1 180 ARG 7 22 28 12 42.9 0.6 . 1 181 ALA 3 20 20 11 55.0 1.2 >sigma 1 182 ILE 6 30 48 16 33.3 0.1 . 1 183 LEU 7 21 31 10 32.3 0.0 . 1 184 GLN 7 14 30 12 40.0 0.4 . 1 185 ASN 6 17 18 9 50.0 0.9 . 1 186 GLN 7 13 12 7 58.3 1.4 >sigma 1 187 GLU 5 10 7 4 57.1 1.3 >sigma 1 188 ASN 6 5 3 2 66.7 1.8 >sigma 2 1 DA 10 0 17 0 0.0 -1.6 >sigma 2 2 DT 9 0 28 0 0.0 -1.6 >sigma 2 3 DT 9 0 40 0 0.0 -1.6 >sigma 2 4 DC 10 0 54 0 0.0 -1.6 >sigma 2 5 DU 8 0 29 0 0.0 -1.6 >sigma 2 7 DA 10 0 6 0 0.0 -1.6 >sigma 2 8 DA 10 0 25 0 0.0 -1.6 >sigma 2 9 DT 9 0 30 0 0.0 -1.6 >sigma 2 10 DT 9 0 14 0 0.0 -1.6 >sigma stop_ save_
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