NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
392808 | 1q5l | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1q5l save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 142 _NOE_completeness_stats.Total_atom_count 1707 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 504 _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 39.1 _NOE_completeness_stats.Constraint_unexpanded_count 903 _NOE_completeness_stats.Constraint_count 903 _NOE_completeness_stats.Constraint_exp_unfiltered_count 983 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 43 _NOE_completeness_stats.Constraint_intraresidue_count 241 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 619 _NOE_completeness_stats.Constraint_expected_count 983 _NOE_completeness_stats.Constraint_matched_count 384 _NOE_completeness_stats.Constraint_unmatched_count 235 _NOE_completeness_stats.Constraint_exp_nonobs_count 599 _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 220 318 173 54.4 1.2 >sigma medium-range 62 78 29 37.2 0.1 . long-range 307 512 166 32.4 -0.3 . intermolecular 30 75 16 21.3 -1.0 >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 14 9 1 3 3 0 0 1 0 1 . 0 64.3 64.3 shell 2.00 2.50 146 113 11 48 21 11 4 6 1 3 . 8 77.4 76.3 shell 2.50 3.00 170 84 1 12 22 12 10 9 3 1 . 14 49.4 62.4 shell 3.00 3.50 254 78 0 0 8 11 14 7 4 5 . 29 30.7 48.6 shell 3.50 4.00 399 100 2 1 3 4 13 12 13 5 . 47 25.1 39.1 shell 4.00 4.50 813 86 0 0 0 1 7 4 8 5 . 61 10.6 26.2 shell 4.50 5.00 971 71 0 0 1 0 4 1 8 1 . 56 7.3 19.6 shell 5.00 5.50 1215 36 0 0 0 0 2 1 2 5 . 26 3.0 14.5 shell 5.50 6.00 1350 25 0 0 0 0 1 0 1 0 . 23 1.9 11.3 shell 6.00 6.50 1601 14 0 0 0 0 0 0 2 2 . 10 0.9 8.9 shell 6.50 7.00 1658 1 0 0 0 0 0 0 0 0 . 1 0.1 7.2 shell 7.00 7.50 1932 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9 shell 7.50 8.00 2036 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.00 8.50 2221 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 8.50 9.00 2286 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6 sums . . 17066 617 15 64 58 39 55 41 42 28 . 275 . . 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 21 ASP 4 1 3 1 33.3 -0.4 . 1 22 VAL 5 16 19 10 52.6 0.5 . 1 23 THR 4 17 22 11 50.0 0.4 . 1 24 PRO 5 0 3 0 0.0 -1.9 >sigma 1 25 LEU 7 9 21 5 23.8 -0.8 . 1 26 SER 4 4 20 2 10.0 -1.4 >sigma 1 27 LEU 7 24 57 13 22.8 -0.8 . 1 28 GLY 3 12 21 9 42.9 0.1 . 1 29 ILE 6 26 53 17 32.1 -0.4 . 1 30 GLU 5 10 15 5 33.3 -0.4 . 1 31 THR 4 17 26 12 46.2 0.2 . 1 32 MET 6 8 22 6 27.3 -0.6 . 1 33 GLY 3 3 9 3 33.3 -0.4 . 1 34 GLY 3 10 8 5 62.5 1.0 . 1 35 VAL 5 14 14 9 64.3 1.0 >sigma 1 36 MET 6 10 22 8 36.4 -0.2 . 1 37 THR 4 15 16 8 50.0 0.4 . 1 38 THR 4 14 20 9 45.0 0.2 . 1 39 LEU 7 21 35 11 31.4 -0.5 . 1 40 ILE 6 27 40 16 40.0 -0.1 . 1 41 ALA 3 9 17 7 41.2 -0.0 . 1 42 LYS 7 9 14 5 35.7 -0.3 . 1 43 ASN 6 10 9 6 66.7 1.1 >sigma 1 44 THR 4 14 17 9 52.9 0.5 . 1 45 THR 4 9 10 4 40.0 -0.1 . 1 46 ILE 6 21 24 7 29.2 -0.6 . 1 47 PRO 5 1 3 1 33.3 -0.4 . 1 48 THR 4 15 21 10 47.6 0.3 . 1 49 LYS 7 9 13 6 46.2 0.2 . 1 50 HIS 6 8 10 4 40.0 -0.1 . 1 51 SER 4 9 4 4 100.0 2.6 >sigma 1 52 GLN 7 8 8 4 50.0 0.4 . 1 53 VAL 5 7 10 6 60.0 0.8 . 1 54 PHE 7 12 25 7 28.0 -0.6 . 1 55 SER 4 9 8 5 62.5 1.0 . 1 56 THR 4 19 18 11 61.1 0.9 . 1 57 ALA 3 15 26 13 50.0 0.4 . 1 58 GLU 5 7 9 4 44.4 0.1 . 1 59 ASP 4 4 4 3 75.0 1.5 >sigma 1 60 ASN 6 6 7 5 71.4 1.4 >sigma 1 61 GLN 7 7 8 4 50.0 0.4 . 1 62 SER 4 5 12 3 25.0 -0.7 . 1 63 ALA 3 13 17 11 64.7 1.0 >sigma 1 64 VAL 5 28 38 15 39.5 -0.1 . 1 65 THR 4 15 17 7 41.2 -0.0 . 1 66 ILE 6 27 39 20 51.3 0.4 . 1 67 HIS 6 13 13 5 38.5 -0.1 . 1 68 VAL 5 22 52 16 30.8 -0.5 . 1 69 LEU 7 24 32 15 46.9 0.2 . 1 70 GLN 7 11 29 7 24.1 -0.8 . 1 71 GLY 3 7 11 3 27.3 -0.6 . 1 72 GLU 5 4 6 3 50.0 0.4 . 1 73 ARG 7 2 6 2 33.3 -0.4 . 1 74 LYS 7 0 5 0 0.0 -1.9 >sigma 1 75 ARG 7 2 6 1 16.7 -1.1 >sigma 1 76 ALA 3 14 19 8 42.1 0.0 . 1 77 ALA 3 8 7 6 85.7 2.0 >sigma 1 78 ASP 4 6 7 5 71.4 1.4 >sigma 1 79 ASN 6 11 9 6 66.7 1.1 >sigma 1 80 LYS 7 5 5 3 60.0 0.8 . 1 81 SER 4 4 6 4 66.7 1.1 >sigma 1 82 LEU 7 22 46 16 34.8 -0.3 . 1 83 GLY 3 5 13 5 38.5 -0.1 . 1 84 GLN 7 9 8 7 87.5 2.1 >sigma 1 85 PHE 7 18 28 11 39.3 -0.1 . 1 86 ASN 6 8 5 4 80.0 1.7 >sigma 1 87 LEU 7 15 26 10 38.5 -0.1 . 1 88 ASP 4 9 10 9 90.0 2.2 >sigma 1 89 GLY 3 3 10 3 30.0 -0.5 . 1 90 ILE 6 8 23 7 30.4 -0.5 . 1 91 ASN 6 3 8 2 25.0 -0.7 . 1 92 PRO 5 0 3 0 0.0 -1.9 >sigma 1 93 ALA 3 2 5 2 40.0 -0.1 . 1 94 PRO 5 1 2 1 50.0 0.4 . 1 95 ARG 7 4 7 2 28.6 -0.6 . 1 96 GLY 3 4 5 2 40.0 -0.1 . 1 97 MET 6 1 3 1 33.3 -0.4 . 1 98 PRO 5 0 3 0 0.0 -1.9 >sigma 1 99 GLN 7 3 6 2 33.3 -0.4 . 1 100 ILE 6 9 31 6 19.4 -1.0 >sigma 1 101 GLU 5 4 10 3 30.0 -0.5 . 1 102 VAL 5 22 40 13 32.5 -0.4 . 1 103 THR 4 22 18 10 55.6 0.6 . 1 104 PHE 7 22 48 17 35.4 -0.3 . 1 105 ASP 4 14 12 8 66.7 1.1 >sigma 1 106 ILE 6 30 41 16 39.0 -0.1 . 1 107 ASP 4 11 17 7 41.2 -0.0 . 1 108 ALA 3 5 11 5 45.5 0.2 . 1 109 ASP 4 6 11 5 45.5 0.2 . 1 110 GLY 3 13 10 5 50.0 0.4 . 1 111 ILE 6 24 23 14 60.9 0.9 . 1 112 LEU 7 27 51 18 35.3 -0.3 . 1 113 HIS 6 11 12 7 58.3 0.8 . 1 114 VAL 5 31 44 15 34.1 -0.3 . 1 115 SER 4 13 12 6 50.0 0.4 . 1 116 ALA 3 20 24 12 50.0 0.4 . 1 117 LYS 7 11 13 6 46.2 0.2 . 1 118 ASP 4 7 8 5 62.5 1.0 . 1 119 LYS 7 5 6 3 50.0 0.4 . 1 120 ASN 6 5 7 4 57.1 0.7 . 1 121 SER 4 4 8 3 37.5 -0.2 . 1 122 GLY 3 6 7 5 71.4 1.4 >sigma 1 123 LYS 7 6 6 5 83.3 1.9 >sigma 1 124 GLU 5 9 10 6 60.0 0.8 . 1 125 GLN 7 9 7 5 71.4 1.4 >sigma 1 126 LYS 7 9 5 4 80.0 1.7 >sigma 1 127 ILE 6 14 13 6 46.2 0.2 . 1 128 THR 4 13 12 9 75.0 1.5 >sigma 1 129 ILE 6 13 33 8 24.2 -0.8 . 1 130 LYS 7 4 7 4 57.1 0.7 . 1 131 ALA 3 5 15 3 20.0 -1.0 . 1 132 SER 4 2 5 0 0.0 -1.9 >sigma 1 133 SER 4 0 5 0 0.0 -1.9 >sigma 1 134 GLY 3 0 6 0 0.0 -1.9 >sigma 1 135 LEU 7 0 3 0 0.0 -1.9 >sigma 2 1 ASN 6 0 2 0 0.0 -1.9 >sigma 2 2 ARG 7 0 6 0 0.0 -1.9 >sigma 2 3 LEU 7 8 18 3 16.7 -1.1 >sigma 2 4 LEU 7 17 44 10 22.7 -0.9 . 2 5 LEU 7 4 25 3 12.0 -1.3 >sigma 2 6 THR 4 1 18 0 0.0 -1.9 >sigma 2 7 GLY 3 0 4 0 0.0 -1.9 >sigma stop_ save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 2:32:28 PM GMT (wattos1)