NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
374400 | 1e0a | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1e0a save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 234 _NOE_completeness_stats.Total_atom_count 3650 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1240 _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 30.1 _NOE_completeness_stats.Constraint_unexpanded_count 1947 _NOE_completeness_stats.Constraint_count 12453 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2999 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 60 _NOE_completeness_stats.Constraint_intraresidue_count 317 _NOE_completeness_stats.Constraint_surplus_count 1208 _NOE_completeness_stats.Constraint_observed_count 10868 _NOE_completeness_stats.Constraint_expected_count 2799 _NOE_completeness_stats.Constraint_matched_count 842 _NOE_completeness_stats.Constraint_unmatched_count 10026 _NOE_completeness_stats.Constraint_exp_nonobs_count 1957 _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 678 1022 467 45.7 1.3 >sigma medium-range 550 533 112 21.0 -0.5 . long-range 5403 902 168 18.6 -0.7 . intermolecular 4237 342 95 27.8 -0.0 . 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 24 11 0 0 0 3 0 0 8 0 . 0 45.8 45.8 shell 2.00 2.50 250 172 0 7 0 50 0 0 115 0 . 0 68.8 66.8 shell 2.50 3.00 467 216 0 4 0 60 0 0 151 0 . 1 46.3 53.8 shell 3.00 3.50 795 214 0 1 0 57 0 0 156 0 . 0 26.9 39.9 shell 3.50 4.00 1263 229 0 1 0 40 0 0 182 0 . 6 18.1 30.1 shell 4.00 4.50 2067 245 0 1 0 24 0 0 209 0 . 11 11.9 22.3 shell 4.50 5.00 2882 203 0 1 0 28 0 0 169 0 . 5 7.0 16.6 shell 5.00 5.50 3669 196 0 1 0 22 0 0 167 0 . 6 5.3 13.0 shell 5.50 6.00 4299 140 0 0 0 18 0 0 113 0 . 9 3.3 10.3 shell 6.00 6.50 4843 128 0 0 0 26 0 0 95 0 . 7 2.6 8.5 shell 6.50 7.00 5337 117 0 2 0 26 0 0 86 0 . 3 2.2 7.2 shell 7.00 7.50 5736 110 0 0 0 17 0 0 89 0 . 4 1.9 6.3 shell 7.50 8.00 6345 111 0 0 0 23 0 0 85 0 . 3 1.7 5.5 shell 8.00 8.50 6980 124 0 1 0 22 0 0 99 0 . 2 1.8 4.9 shell 8.50 9.00 7474 141 0 3 0 26 0 0 107 0 . 5 1.9 4.5 sums . . 52431 2357 0 22 0 442 0 0 1,831 0 . 62 . . 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 54 9 0 0.0 -1.9 >sigma 1 2 GLN 7 45 9 3 33.3 0.0 . 1 3 THR 4 32 10 6 60.0 1.6 >sigma 1 4 ILE 6 123 22 11 50.0 1.0 . 1 5 LYS 7 20 28 5 17.9 -0.9 . 1 6 CYS 4 13 14 3 21.4 -0.7 . 1 7 VAL 5 88 32 6 18.8 -0.8 . 1 8 VAL 5 89 42 5 11.9 -1.2 >sigma 1 9 VAL 5 109 31 5 16.1 -1.0 . 1 10 GLY 3 67 11 5 45.5 0.7 . 1 11 ASP 4 19 12 5 41.7 0.5 . 1 12 GLY 3 17 8 3 37.5 0.3 . 1 13 ALA 3 52 17 2 11.8 -1.2 >sigma 1 14 VAL 5 0 12 0 0.0 -1.9 >sigma 1 15 GLY 3 3 24 1 4.2 -1.7 >sigma 1 16 LYS 7 29 33 1 3.0 -1.8 >sigma 1 17 THR 4 128 21 5 23.8 -0.5 . 1 18 CYS 4 66 19 5 26.3 -0.4 . 1 19 LEU 7 222 47 10 21.3 -0.7 . 1 20 LEU 7 109 71 12 16.9 -0.9 . 1 21 ILE 6 219 46 9 19.6 -0.8 . 1 22 SER 4 24 21 3 14.3 -1.1 >sigma 1 23 TYR 6 65 57 6 10.5 -1.3 >sigma 1 24 THR 4 60 40 5 12.5 -1.2 >sigma 1 25 THR 4 122 34 9 26.5 -0.4 . 1 26 ASN 6 71 10 4 40.0 0.4 . 1 27 LYS 7 126 27 8 29.6 -0.2 . 1 28 PHE 7 68 24 8 33.3 0.0 . 1 29 PRO 5 37 16 2 12.5 -1.2 >sigma 1 30 SER 4 56 10 5 50.0 1.0 . 1 31 GLU 5 129 6 5 83.3 3.0 >sigma 1 32 TYR 6 60 5 4 80.0 2.8 >sigma 1 33 VAL 5 83 15 4 26.7 -0.4 . 1 34 PRO 5 23 19 3 15.8 -1.0 >sigma 1 35 THR 4 68 15 5 33.3 0.0 . 1 36 VAL 5 151 50 16 32.0 -0.1 . 1 37 PHE 7 90 72 14 19.4 -0.8 . 1 38 ASP 4 19 23 6 26.1 -0.4 . 1 39 ASN 6 98 36 11 30.6 -0.1 . 1 40 TYR 6 191 49 12 24.5 -0.5 . 1 41 ALA 3 78 19 11 57.9 1.5 >sigma 1 42 VAL 5 150 47 17 36.2 0.2 . 1 43 THR 4 112 22 8 36.4 0.2 . 1 44 VAL 5 165 51 12 23.5 -0.6 . 1 45 MET 6 125 28 6 21.4 -0.7 . 1 46 ILE 6 142 49 16 32.7 -0.0 . 1 47 GLY 3 21 9 4 44.4 0.7 . 1 48 GLY 3 31 11 5 45.5 0.7 . 1 49 GLU 5 60 11 4 36.4 0.2 . 1 50 PRO 5 8 15 2 13.3 -1.2 >sigma 1 51 TYR 6 60 33 7 21.2 -0.7 . 1 52 THR 4 41 10 4 40.0 0.4 . 1 53 LEU 7 137 42 11 26.2 -0.4 . 1 54 GLY 3 10 12 5 41.7 0.5 . 1 55 LEU 7 119 41 7 17.1 -0.9 . 1 56 PHE 7 43 40 5 12.5 -1.2 >sigma 1 57 ASP 4 34 23 6 26.1 -0.4 . 1 58 THR 4 80 20 5 25.0 -0.5 . 1 59 ALA 3 77 16 5 31.3 -0.1 . 1 60 GLY 3 0 6 0 0.0 -1.9 >sigma 1 61 LEU 7 128 13 5 38.5 0.3 . 1 62 GLU 5 72 10 6 60.0 1.6 >sigma 1 63 ASP 4 117 9 7 77.8 2.6 >sigma 1 64 TYR 6 171 30 9 30.0 -0.2 . 1 65 ASP 4 13 9 4 44.4 0.7 . 1 66 ARG 7 65 17 7 41.2 0.5 . 1 67 LEU 7 138 54 17 31.5 -0.1 . 1 68 ARG 7 35 12 3 25.0 -0.5 . 1 69 PRO 5 5 22 1 4.5 -1.7 >sigma 1 70 LEU 7 190 55 16 29.1 -0.2 . 1 71 SER 4 31 13 2 15.4 -1.0 >sigma 1 72 TYR 6 78 24 1 4.2 -1.7 >sigma 1 73 PRO 5 12 16 1 6.3 -1.6 >sigma 1 74 GLN 7 57 10 3 30.0 -0.2 . 1 75 THR 4 46 27 6 22.2 -0.6 . 1 76 ASP 4 10 18 6 33.3 0.0 . 1 77 VAL 5 94 37 11 29.7 -0.2 . 1 78 PHE 7 56 35 7 20.0 -0.8 . 1 79 LEU 7 77 43 6 14.0 -1.1 >sigma 1 80 VAL 5 162 41 13 31.7 -0.1 . 1 81 CYS 4 28 16 5 31.3 -0.1 . 1 82 PHE 7 44 32 6 18.8 -0.8 . 1 83 SER 4 39 10 2 20.0 -0.8 . 1 84 VAL 5 142 35 6 17.1 -0.9 . 1 85 VAL 5 196 29 10 34.5 0.1 . 1 86 SER 4 61 16 3 18.8 -0.8 . 1 87 PRO 5 27 36 5 13.9 -1.1 >sigma 1 88 SER 4 23 10 3 30.0 -0.2 . 1 89 SER 4 59 17 3 17.6 -0.9 . 1 90 PHE 7 140 45 21 46.7 0.8 . 1 91 GLU 5 47 13 3 23.1 -0.6 . 1 92 ASN 6 31 21 4 19.0 -0.8 . 1 93 VAL 5 71 40 8 20.0 -0.8 . 1 94 LYS 7 85 32 9 28.1 -0.3 . 1 95 GLU 5 68 13 4 30.8 -0.1 . 1 96 LYS 7 133 20 3 15.0 -1.1 >sigma 1 97 TRP 10 75 37 5 13.5 -1.1 >sigma 1 98 VAL 5 83 32 4 12.5 -1.2 >sigma 1 99 PRO 5 2 19 1 5.3 -1.6 >sigma 1 100 GLU 5 42 18 2 11.1 -1.3 >sigma 1 101 ILE 6 147 39 11 28.2 -0.3 . 1 102 THR 4 65 14 5 35.7 0.2 . 1 103 HIS 6 42 13 3 23.1 -0.6 . 1 104 HIS 6 45 20 4 20.0 -0.8 . 1 105 CYS 4 29 20 4 20.0 -0.8 . 1 106 PRO 5 34 17 2 11.8 -1.2 >sigma 1 107 LYS 7 114 8 4 50.0 1.0 . 1 108 THR 4 35 15 4 26.7 -0.4 . 1 109 PRO 5 34 19 2 10.5 -1.3 >sigma 1 110 PHE 7 67 38 12 31.6 -0.1 . 1 111 LEU 7 191 58 14 24.1 -0.5 . 1 112 LEU 7 182 37 11 29.7 -0.2 . 1 113 VAL 5 102 29 7 24.1 -0.5 . 1 114 GLY 3 12 15 4 26.7 -0.4 . 1 115 THR 4 54 17 2 11.8 -1.2 >sigma 1 116 GLN 7 15 28 3 10.7 -1.3 >sigma 1 117 ILE 6 132 39 11 28.2 -0.3 . 1 118 ASP 4 23 13 6 46.2 0.8 . 1 119 LEU 7 117 19 3 15.8 -1.0 >sigma 1 120 ARG 7 56 24 6 25.0 -0.5 . 1 121 ASP 4 55 9 6 66.7 2.0 >sigma 1 122 ASP 4 44 15 4 26.7 -0.4 . 1 123 PRO 5 84 12 4 33.3 0.0 . 1 124 SER 4 64 15 5 33.3 0.0 . 1 125 THR 4 184 32 10 31.3 -0.1 . 1 126 ILE 6 197 28 12 42.9 0.6 . 1 127 GLU 5 64 17 7 41.2 0.5 . 1 128 LYS 7 122 25 11 44.0 0.6 . 1 129 LEU 7 248 44 15 34.1 0.1 . 1 130 ALA 3 113 13 10 76.9 2.6 >sigma 1 131 LYS 7 144 18 10 55.6 1.3 >sigma 1 132 ASN 6 108 21 8 38.1 0.3 . 1 133 LYS 7 100 7 4 57.1 1.4 >sigma 1 134 GLN 7 100 9 5 55.6 1.3 >sigma 1 135 LYS 7 98 12 3 25.0 -0.5 . 1 136 PRO 5 35 21 6 28.6 -0.3 . 1 137 ILE 6 160 43 19 44.2 0.7 . 1 138 THR 4 45 14 4 28.6 -0.3 . 1 139 PRO 5 45 21 3 14.3 -1.1 >sigma 1 140 GLU 5 69 13 8 61.5 1.7 >sigma 1 141 THR 4 69 29 10 34.5 0.1 . 1 142 ALA 3 47 28 9 32.1 -0.0 . 1 143 GLU 5 79 19 8 42.1 0.5 . 1 144 LYS 7 114 18 6 33.3 0.0 . 1 145 LEU 7 206 36 12 33.3 0.0 . 1 146 ALA 3 89 28 12 42.9 0.6 . 1 147 ARG 7 107 15 8 53.3 1.2 >sigma 1 148 ASP 4 40 14 5 35.7 0.2 . 1 149 LEU 7 124 33 7 21.2 -0.7 . 1 150 LYS 7 73 13 8 61.5 1.7 >sigma 1 151 ALA 3 68 24 10 41.7 0.5 . 1 152 VAL 5 209 33 11 33.3 0.0 . 1 153 LYS 7 163 33 12 36.4 0.2 . 1 154 TYR 6 29 45 7 15.6 -1.0 >sigma 1 155 VAL 5 160 33 13 39.4 0.4 . 1 156 GLU 5 73 28 4 14.3 -1.1 >sigma 1 157 CYS 4 58 27 5 18.5 -0.8 . 1 158 SER 4 52 23 6 26.1 -0.4 . 1 159 ALA 3 97 18 6 33.3 0.0 . 1 160 LEU 7 75 18 5 27.8 -0.3 . 1 161 THR 4 81 12 6 50.0 1.0 . 1 162 GLN 7 101 22 6 27.3 -0.3 . 1 163 LYS 7 106 19 5 26.3 -0.4 . 1 164 GLY 3 18 9 4 44.4 0.7 . 1 165 LEU 7 233 49 9 18.4 -0.9 . 1 166 LYS 7 59 24 6 25.0 -0.5 . 1 167 ASN 6 87 19 6 31.6 -0.1 . 1 168 VAL 5 85 48 13 27.1 -0.3 . 1 169 PHE 7 58 58 7 12.1 -1.2 >sigma 1 170 ASP 4 92 24 9 37.5 0.3 . 1 171 GLU 5 86 27 9 33.3 0.0 . 1 172 ALA 3 80 25 14 56.0 1.4 >sigma 1 173 ILE 6 153 54 11 20.4 -0.7 . 1 174 LEU 7 62 29 11 37.9 0.3 . 1 175 ALA 3 128 18 8 44.4 0.7 . 1 176 ALA 3 118 22 9 40.9 0.5 . 1 177 LEU 7 87 26 6 23.1 -0.6 . 1 178 GLU 5 69 10 5 50.0 1.0 . 1 179 PRO 5 88 9 5 55.6 1.3 >sigma 1 180 PRO 5 87 7 4 57.1 1.4 >sigma 1 181 GLU 5 48 8 3 37.5 0.3 . 1 182 PRO 5 52 8 3 37.5 0.3 . 1 183 LYS 7 74 6 3 50.0 1.0 . 1 184 LYS 7 115 3 1 33.3 0.0 . 2 1 GLY 3 21 2 0 0.0 -1.9 >sigma 2 2 SER 4 55 9 2 22.2 -0.6 . 2 3 ILE 6 385 48 23 47.9 0.9 . 2 4 SER 4 51 20 7 35.0 0.1 . 2 5 LEU 7 204 33 6 18.2 -0.9 . 2 6 PRO 5 155 45 14 31.1 -0.1 . 2 7 SER 4 58 11 4 36.4 0.2 . 2 8 ASP 4 33 7 3 42.9 0.6 . 2 9 PHE 7 102 48 14 29.2 -0.2 . 2 10 GLU 5 168 17 13 76.5 2.6 >sigma 2 11 HIS 6 33 11 6 54.5 1.3 >sigma 2 12 THR 4 159 19 13 68.4 2.1 >sigma 2 13 ILE 6 415 53 22 41.5 0.5 . 2 14 HIS 6 74 8 6 75.0 2.5 >sigma 2 15 VAL 5 167 57 18 31.6 -0.1 . 2 16 GLY 3 19 21 6 28.6 -0.3 . 2 17 PHE 7 107 27 12 44.4 0.7 . 2 18 ASP 4 47 17 7 41.2 0.5 . 2 19 ALA 3 176 10 10 100.0 3.9 >sigma 2 20 VAL 5 213 20 9 45.0 0.7 . 2 21 THR 4 132 18 11 61.1 1.7 >sigma 2 22 GLY 3 105 10 8 80.0 2.8 >sigma 2 23 GLU 5 178 16 9 56.3 1.4 >sigma 2 24 PHE 7 185 47 23 48.9 0.9 . 2 25 THR 4 91 24 10 41.7 0.5 . 2 26 GLY 3 18 15 5 33.3 0.0 . 2 27 MET 6 353 50 24 48.0 0.9 . 2 28 PRO 5 155 51 14 27.5 -0.3 . 2 29 GLU 5 184 17 7 41.2 0.5 . 2 30 GLN 7 191 25 15 60.0 1.6 >sigma 2 31 TRP 10 244 83 24 28.9 -0.2 . 2 32 ALA 3 160 39 20 51.3 1.1 >sigma 2 33 ARG 7 176 27 15 55.6 1.3 >sigma 2 34 LEU 7 174 37 16 43.2 0.6 . 2 35 LEU 7 319 45 22 48.9 0.9 . 2 36 GLN 7 250 24 12 50.0 1.0 . 2 37 THR 4 140 23 11 47.8 0.9 . 2 38 SER 4 110 13 7 53.8 1.2 >sigma 2 39 ASN 6 97 25 5 20.0 -0.8 . 2 40 ILE 6 235 17 5 29.4 -0.2 . 2 41 THR 4 84 10 4 40.0 0.4 . 2 42 LYS 7 97 7 4 57.1 1.4 >sigma 2 43 SER 4 42 10 3 30.0 -0.2 . 2 44 GLU 5 48 9 3 33.3 0.0 . 2 45 GLN 7 57 9 2 22.2 -0.6 . 2 46 LYS 7 104 4 1 25.0 -0.5 . stop_ save_
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