NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
486872 | 1ah1 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ah1 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 131 _NOE_completeness_stats.Total_atom_count 1525 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 491 _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 24.9 _NOE_completeness_stats.Constraint_unexpanded_count 572 _NOE_completeness_stats.Constraint_count 572 _NOE_completeness_stats.Constraint_exp_unfiltered_count 861 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 67 _NOE_completeness_stats.Constraint_intraresidue_count 201 _NOE_completeness_stats.Constraint_surplus_count 3 _NOE_completeness_stats.Constraint_observed_count 301 _NOE_completeness_stats.Constraint_expected_count 858 _NOE_completeness_stats.Constraint_matched_count 214 _NOE_completeness_stats.Constraint_unmatched_count 87 _NOE_completeness_stats.Constraint_exp_nonobs_count 644 _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 142 324 123 38.0 1.0 . medium-range 32 102 23 22.5 -0.2 . long-range 127 432 68 15.7 -0.8 . 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 14 5 0 2 1 1 1 0 0 0 . 0 35.7 35.7 shell 2.00 2.50 121 69 0 38 21 7 3 0 0 0 . 0 57.0 54.8 shell 2.50 3.00 153 56 0 8 11 20 10 6 1 0 . 0 36.6 45.1 shell 3.00 3.50 220 46 0 1 10 20 14 1 0 0 . 0 20.9 34.6 shell 3.50 4.00 350 38 0 2 3 13 14 5 1 0 . 0 10.9 24.9 shell 4.00 4.50 605 23 0 0 2 4 9 7 1 0 . 0 3.8 16.2 shell 4.50 5.00 830 10 0 0 1 2 3 3 1 0 . 0 1.2 10.8 shell 5.00 5.50 927 2 0 0 0 1 0 1 0 0 . 0 0.2 7.7 shell 5.50 6.00 1094 5 0 1 1 1 2 0 0 0 . 0 0.5 5.9 shell 6.00 6.50 1140 5 0 2 0 0 2 0 1 0 . 0 0.4 4.7 shell 6.50 7.00 1354 5 0 0 0 1 4 0 0 0 . 0 0.4 3.9 shell 7.00 7.50 1346 7 0 0 0 5 1 1 0 0 . 0 0.5 3.3 shell 7.50 8.00 1538 2 0 0 0 1 1 0 0 0 . 0 0.1 2.8 shell 8.00 8.50 1611 2 0 0 1 1 0 0 0 0 . 0 0.1 2.4 shell 8.50 9.00 1683 2 0 0 0 2 0 0 0 0 . 0 0.1 2.1 sums . . 12986 277 0 54 51 79 64 24 5 0 . 0 . . 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 2 MET 6 0 1 0 0.0 -1.2 >sigma 1 3 HIS 6 2 10 2 20.0 -0.1 . 1 4 VAL 5 7 20 6 30.0 0.5 . 1 5 ALA 3 9 15 9 60.0 2.2 >sigma 1 6 GLN 7 5 16 3 18.8 -0.2 . 1 7 PRO 5 3 24 3 12.5 -0.5 . 1 8 ALA 3 4 10 3 30.0 0.5 . 1 9 VAL 5 11 23 8 34.8 0.8 . 1 10 VAL 5 14 38 10 26.3 0.3 . 1 11 LEU 7 7 18 6 33.3 0.7 . 1 12 ALA 3 11 22 10 45.5 1.4 >sigma 1 13 SER 4 4 7 4 57.1 2.0 >sigma 1 14 SER 4 0 8 0 0.0 -1.2 >sigma 1 15 ARG 7 3 17 3 17.6 -0.2 . 1 16 GLY 3 5 15 4 26.7 0.3 . 1 17 ILE 6 11 32 8 25.0 0.2 . 1 18 ALA 3 12 20 8 40.0 1.0 >sigma 1 19 SER 4 7 12 4 33.3 0.7 . 1 20 PHE 7 13 42 11 26.2 0.3 . 1 21 VAL 5 8 25 6 24.0 0.1 . 1 22 CYS 4 6 14 5 35.7 0.8 . 1 23 GLU 5 10 21 8 38.1 0.9 . 1 24 TYR 6 18 35 13 37.1 0.9 . 1 25 ALA 3 8 14 6 42.9 1.2 >sigma 1 26 SER 4 7 13 7 53.8 1.8 >sigma 1 27 PRO 5 2 8 2 25.0 0.2 . 1 28 GLY 3 0 7 0 0.0 -1.2 >sigma 1 29 LYS 7 1 6 1 16.7 -0.3 . 1 30 ALA 3 5 14 5 35.7 0.8 . 1 31 THR 4 6 24 5 20.8 -0.0 . 1 32 GLU 5 9 33 7 21.2 -0.0 . 1 33 VAL 5 9 26 7 26.9 0.3 . 1 34 ARG 7 13 35 10 28.6 0.4 . 1 35 VAL 5 13 35 10 28.6 0.4 . 1 36 THR 4 15 32 13 40.6 1.1 >sigma 1 37 VAL 5 13 37 10 27.0 0.3 . 1 38 LEU 7 18 34 14 41.2 1.1 >sigma 1 39 ARG 7 8 19 7 36.8 0.9 . 1 40 GLN 7 9 19 6 31.6 0.6 . 1 41 ALA 3 5 15 4 26.7 0.3 . 1 42 ASP 4 0 6 0 0.0 -1.2 >sigma 1 43 SER 4 1 10 1 10.0 -0.7 . 1 44 GLN 7 5 14 5 35.7 0.8 . 1 45 VAL 5 10 30 9 30.0 0.5 . 1 46 THR 4 7 12 5 41.7 1.1 >sigma 1 47 GLU 5 11 19 10 52.6 1.8 >sigma 1 48 VAL 5 11 33 10 30.3 0.5 . 1 49 CYS 4 9 26 9 34.6 0.7 . 1 50 ALA 3 11 24 11 45.8 1.4 >sigma 1 51 ALA 3 12 23 11 47.8 1.5 >sigma 1 52 THR 4 13 24 13 54.2 1.8 >sigma 1 53 TYR 6 7 26 6 23.1 0.1 . 1 54 MET 6 5 26 4 15.4 -0.3 . 1 55 MET 6 3 25 2 8.0 -0.8 . 1 56 GLY 3 0 9 0 0.0 -1.2 >sigma 1 57 ASN 6 2 8 2 25.0 0.2 . 1 58 GLU 5 4 6 4 66.7 2.6 >sigma 1 59 LEU 7 5 13 3 23.1 0.1 . 1 60 THR 4 2 9 2 22.2 0.0 . 1 61 PHE 7 8 31 6 19.4 -0.1 . 1 62 LEU 7 0 7 0 0.0 -1.2 >sigma 1 63 ASP 4 2 8 1 12.5 -0.5 . 1 64 ASP 4 6 9 4 44.4 1.3 >sigma 1 65 SER 4 5 6 2 33.3 0.7 . 1 68 THR 4 2 8 0 0.0 -1.2 >sigma 1 69 GLY 3 0 4 0 0.0 -1.2 >sigma 1 70 THR 4 5 6 2 33.3 0.7 . 1 71 SER 4 3 3 2 66.7 2.6 >sigma 1 72 SER 4 1 3 0 0.0 -1.2 >sigma 1 73 GLY 3 0 2 0 0.0 -1.2 >sigma 1 74 ASN 6 5 5 2 40.0 1.0 >sigma 1 75 GLN 7 5 3 2 66.7 2.6 >sigma 1 76 VAL 5 6 5 1 20.0 -0.1 . 1 77 ASN 6 8 15 5 33.3 0.7 . 1 78 LEU 7 4 9 3 33.3 0.7 . 1 79 THR 4 6 9 2 22.2 0.0 . 1 80 ILE 6 6 16 2 12.5 -0.5 . 1 81 GLN 7 4 8 2 25.0 0.2 . 1 82 GLY 3 2 5 1 20.0 -0.1 . 1 83 LEU 7 4 9 1 11.1 -0.6 . 1 84 ARG 7 2 6 1 16.7 -0.3 . 1 85 ALA 3 2 7 0 0.0 -1.2 >sigma 1 86 MET 6 4 11 1 9.1 -0.7 . 1 87 ASP 4 4 9 2 22.2 0.0 . 1 88 THR 4 5 9 3 33.3 0.7 . 1 89 GLY 3 4 6 2 33.3 0.7 . 1 90 LEU 7 2 6 1 16.7 -0.3 . 1 91 TYR 6 2 3 1 33.3 0.7 . 1 92 ILE 6 6 9 1 11.1 -0.6 . 1 93 CYS 4 5 20 3 15.0 -0.4 . 1 94 LYS 7 7 9 3 33.3 0.7 . 1 95 VAL 5 4 8 2 25.0 0.2 . 1 96 GLU 5 5 22 2 9.1 -0.7 . 1 97 LEU 7 4 9 3 33.3 0.7 . 1 98 MET 6 5 19 2 10.5 -0.6 . 1 99 TYR 6 3 17 0 0.0 -1.2 >sigma 1 100 PRO 5 0 14 0 0.0 -1.2 >sigma 1 101 PRO 5 0 11 0 0.0 -1.2 >sigma 1 102 PRO 5 0 23 0 0.0 -1.2 >sigma 1 103 TYR 6 0 10 0 0.0 -1.2 >sigma 1 104 TYR 6 2 10 2 20.0 -0.1 . 1 105 LEU 7 3 10 3 30.0 0.5 . 1 106 GLY 3 1 4 1 25.0 0.2 . 1 107 ILE 6 3 13 0 0.0 -1.2 >sigma 1 109 ASN 6 1 3 0 0.0 -1.2 >sigma 1 110 GLY 3 5 0 0 . . . 1 111 THR 4 2 2 0 0.0 -1.2 >sigma 1 112 GLN 7 6 5 1 20.0 -0.1 . 1 113 ILE 6 2 8 1 12.5 -0.5 . 1 114 TYR 6 2 8 0 0.0 -1.2 >sigma 1 115 VAL 5 0 10 0 0.0 -1.2 >sigma 1 116 ILE 6 0 35 0 0.0 -1.2 >sigma 1 117 ASP 4 0 15 0 0.0 -1.2 >sigma 1 118 PRO 5 0 3 0 0.0 -1.2 >sigma 1 119 GLU 5 0 2 0 0.0 -1.2 >sigma 1 120 PRO 5 0 0 0 . . . 1 121 CYS 4 0 1 0 0.0 -1.2 >sigma 1 122 PRO 5 0 4 0 0.0 -1.2 >sigma 1 123 ASP 4 0 2 0 0.0 -1.2 >sigma 1 124 SER 4 0 6 0 0.0 -1.2 >sigma 1 125 ASP 4 0 2 0 0.0 -1.2 >sigma 1 126 GLN 7 0 6 0 0.0 -1.2 >sigma 1 127 GLU 5 0 3 0 0.0 -1.2 >sigma 1 128 PRO 5 0 3 0 0.0 -1.2 >sigma 1 129 LYS 7 0 3 0 0.0 -1.2 >sigma stop_ save_
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