NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
370977 | 1c3t | 4663 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1c3t save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 76 _NOE_completeness_stats.Total_atom_count 1232 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 434 _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 69.2 _NOE_completeness_stats.Constraint_unexpanded_count 2502 _NOE_completeness_stats.Constraint_count 4393 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1499 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 84 _NOE_completeness_stats.Constraint_intraresidue_count 373 _NOE_completeness_stats.Constraint_surplus_count 892 _NOE_completeness_stats.Constraint_observed_count 3044 _NOE_completeness_stats.Constraint_expected_count 1089 _NOE_completeness_stats.Constraint_matched_count 754 _NOE_completeness_stats.Constraint_unmatched_count 2290 _NOE_completeness_stats.Constraint_exp_nonobs_count 335 _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 732 305 261 85.6 0.7 . medium-range 701 200 155 77.5 0.2 . long-range 1611 584 338 57.9 -1.0 . 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 7 5 0 3 1 0 0 0 1 0 . 0 71.4 71.4 shell 2.00 2.50 107 84 0 35 19 0 0 0 26 0 . 4 78.5 78.1 shell 2.50 3.00 191 149 0 10 51 0 0 0 80 0 . 8 78.0 78.0 shell 3.00 3.50 303 205 0 9 24 0 0 0 143 0 . 29 67.7 72.9 shell 3.50 4.00 481 311 0 8 19 0 0 0 187 0 . 97 64.7 69.2 shell 4.00 4.50 810 427 0 0 11 0 0 0 169 0 . 247 52.7 62.2 shell 4.50 5.00 1088 411 0 0 8 0 0 0 139 0 . 264 37.8 53.3 shell 5.00 5.50 1302 322 0 0 6 0 0 0 93 0 . 223 24.7 44.6 shell 5.50 6.00 1485 255 0 0 1 0 0 0 76 0 . 178 17.2 37.6 shell 6.00 6.50 1649 202 0 0 1 0 0 0 49 0 . 152 12.2 31.9 shell 6.50 7.00 1832 159 0 0 3 0 0 0 27 0 . 129 8.7 27.3 shell 7.00 7.50 1906 86 0 0 1 0 0 0 13 0 . 72 4.5 23.4 shell 7.50 8.00 2137 69 0 0 1 0 0 0 10 0 . 58 3.2 20.2 shell 8.00 8.50 2218 49 0 0 2 0 0 0 11 0 . 36 2.2 17.6 shell 8.50 9.00 2365 33 0 0 1 0 0 0 5 0 . 27 1.4 15.5 sums . . 17881 2767 0 65 149 0 0 0 1,029 0 . 1,524 . . 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 82 30 24 80.0 0.5 . 1 2 GLN 7 68 28 19 67.9 -0.4 . 1 3 LEU 7 138 56 32 57.1 -1.1 >sigma 1 4 PHE 7 95 38 34 89.5 1.1 >sigma 1 5 VAL 5 92 49 22 44.9 -1.9 >sigma 1 6 LYS 7 92 33 27 81.8 0.6 . 1 7 THR 4 65 25 14 56.0 -1.2 >sigma 1 8 LEU 7 45 18 11 61.1 -0.8 . 1 9 THR 4 26 12 9 75.0 0.1 . 1 10 GLY 3 30 8 5 62.5 -0.7 . 1 11 LYS 7 54 9 9 100.0 1.8 >sigma 1 12 THR 4 52 19 17 89.5 1.1 >sigma 1 13 LEU 7 102 31 16 51.6 -1.5 >sigma 1 14 THR 4 74 23 21 91.3 1.2 >sigma 1 15 VAL 5 108 36 20 55.6 -1.2 >sigma 1 16 GLU 5 63 14 11 78.6 0.4 . 1 17 LEU 7 108 48 28 58.3 -1.0 >sigma 1 18 GLU 5 61 21 18 85.7 0.8 . 1 19 PRO 5 100 26 23 88.5 1.0 >sigma 1 20 SER 4 52 11 10 90.9 1.2 >sigma 1 21 ASP 4 103 21 16 76.2 0.2 . 1 22 THR 4 66 24 14 58.3 -1.0 >sigma 1 23 VAL 5 143 54 39 72.2 -0.1 . 1 24 GLU 5 55 18 14 77.8 0.3 . 1 25 ASN 6 80 19 15 78.9 0.4 . 1 26 LEU 7 150 61 27 44.3 -2.0 >sigma 1 27 LYS 7 154 71 38 53.5 -1.3 >sigma 1 28 ALA 3 64 17 14 82.4 0.6 . 1 29 LYS 7 112 37 25 67.6 -0.4 . 1 30 ILE 6 160 65 36 55.4 -1.2 >sigma 1 31 GLN 7 122 32 31 96.9 1.6 >sigma 1 32 ASP 4 40 13 10 76.9 0.2 . 1 33 LYS 7 78 26 16 61.5 -0.8 . 1 34 GLU 5 70 30 25 83.3 0.7 . 1 35 GLY 3 32 12 12 100.0 1.8 >sigma 1 36 ILE 6 125 44 35 79.5 0.4 . 1 37 PRO 5 90 27 24 88.9 1.1 >sigma 1 38 PRO 5 92 40 30 75.0 0.1 . 1 39 ASP 4 46 15 12 80.0 0.5 . 1 40 GLN 7 89 32 25 78.1 0.3 . 1 41 GLN 7 131 66 44 66.7 -0.5 . 1 42 ARG 7 82 34 21 61.8 -0.8 . 1 43 LEU 7 136 65 28 43.1 -2.1 >sigma 1 44 ILE 6 102 43 28 65.1 -0.6 . 1 45 PHE 7 134 50 43 86.0 0.9 . 1 46 ALA 3 38 10 10 100.0 1.8 >sigma 1 47 GLY 3 29 10 9 90.0 1.1 >sigma 1 48 LYS 7 67 20 17 85.0 0.8 . 1 49 GLN 7 54 21 12 57.1 -1.1 >sigma 1 50 LEU 7 164 62 42 67.7 -0.4 . 1 51 GLU 5 47 14 12 85.7 0.8 . 1 52 ASP 4 59 10 10 100.0 1.8 >sigma 1 53 GLY 3 26 10 5 50.0 -1.6 >sigma 1 54 ARG 7 67 24 17 70.8 -0.2 . 1 55 THR 4 64 25 15 60.0 -0.9 . 1 56 LEU 7 174 56 35 62.5 -0.7 . 1 57 SER 4 69 21 16 76.2 0.2 . 1 58 ASP 4 45 15 13 86.7 0.9 . 1 59 TYR 6 125 43 40 93.0 1.3 >sigma 1 60 ASN 6 30 8 5 62.5 -0.7 . 1 61 LEU 7 141 53 38 71.7 -0.1 . 1 62 GLN 7 38 9 8 88.9 1.1 >sigma 1 63 LYS 7 57 19 14 73.7 0.0 . 1 64 GLU 5 59 25 19 76.0 0.2 . 1 65 SER 4 58 23 18 78.3 0.3 . 1 66 THR 4 75 19 17 89.5 1.1 >sigma 1 67 ILE 6 123 60 38 63.3 -0.7 . 1 68 HIS 6 68 24 18 75.0 0.1 . 1 69 LEU 7 144 55 23 41.8 -2.1 >sigma 1 70 VAL 5 98 31 24 77.4 0.3 . 1 71 LEU 7 61 15 9 60.0 -0.9 . 1 72 ARG 7 77 17 12 70.6 -0.2 . 1 73 LEU 7 37 7 6 85.7 0.8 . 1 74 ARG 7 14 10 7 70.0 -0.2 . 1 75 GLY 3 11 8 5 62.5 -0.7 . 1 76 GLY 3 6 3 2 66.7 -0.5 . stop_ save_
Contact the webmaster for help, if required. Friday, June 28, 2024 3:38:57 PM GMT (wattos1)