NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
457211 | 2kq2 | 16578 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kq2 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 147 _NOE_completeness_stats.Total_atom_count 2305 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 789 _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 41.9 _NOE_completeness_stats.Constraint_unexpanded_count 1068 _NOE_completeness_stats.Constraint_count 1068 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1196 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 282 _NOE_completeness_stats.Constraint_surplus_count 105 _NOE_completeness_stats.Constraint_observed_count 681 _NOE_completeness_stats.Constraint_expected_count 1118 _NOE_completeness_stats.Constraint_matched_count 469 _NOE_completeness_stats.Constraint_unmatched_count 212 _NOE_completeness_stats.Constraint_exp_nonobs_count 649 _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 356 598 270 45.2 0.7 . medium-range 123 249 84 33.7 -1.0 . long-range 202 271 115 42.4 0.3 . 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 2 2 0 0 0 1 0 0 0 0 . 1 100.0 100.0 shell 2.00 2.50 92 57 0 3 33 8 2 3 2 2 . 4 62.0 62.8 shell 2.50 3.00 194 131 0 0 17 40 26 13 7 12 . 16 67.5 66.0 shell 3.00 3.50 303 122 0 0 2 25 21 20 22 13 . 19 40.3 52.8 shell 3.50 4.00 527 157 0 0 0 5 24 18 19 28 . 63 29.8 41.9 shell 4.00 4.50 834 106 0 0 0 0 3 20 19 27 . 37 12.7 29.5 shell 4.50 5.00 1258 59 0 0 0 0 0 2 3 14 . 40 4.7 19.8 shell 5.00 5.50 1638 32 0 0 0 0 0 0 0 6 . 26 2.0 13.7 shell 5.50 6.00 1881 8 0 0 0 0 0 0 0 0 . 8 0.4 10.0 shell 6.00 6.50 2161 3 0 0 0 0 0 0 0 0 . 3 0.1 7.6 shell 6.50 7.00 2296 3 0 0 0 0 0 0 0 0 . 3 0.1 6.1 shell 7.00 7.50 2410 1 0 0 0 0 0 0 0 0 . 1 0.0 5.0 shell 7.50 8.00 2775 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 8.00 8.50 2908 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 shell 8.50 9.00 3162 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0 sums . . 22441 681 0 3 52 79 76 76 72 102 . 221 . . 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 0 4 0 0.0 -1.5 >sigma 1 2 ASP 4 0 7 0 0.0 -1.5 >sigma 1 3 ASP 4 12 10 3 30.0 -0.4 . 1 4 ARG 7 11 7 6 85.7 1.7 >sigma 1 5 THR 4 10 8 6 75.0 1.3 >sigma 1 6 GLU 5 3 8 2 25.0 -0.6 . 1 7 TYR 6 13 25 6 24.0 -0.6 . 1 8 ASP 4 2 10 0 0.0 -1.5 >sigma 1 9 VAL 5 21 26 11 42.3 0.1 . 1 10 TYR 6 11 20 6 30.0 -0.4 . 1 11 THR 4 0 12 0 0.0 -1.5 >sigma 1 12 ASP 4 0 8 0 0.0 -1.5 >sigma 1 13 GLY 3 0 7 0 0.0 -1.5 >sigma 1 14 SER 4 0 7 0 0.0 -1.5 >sigma 1 15 TYR 6 3 20 3 15.0 -0.9 . 1 16 VAL 5 14 29 10 34.5 -0.2 . 1 17 ASN 6 13 14 8 57.1 0.6 . 1 18 GLY 3 2 8 1 12.5 -1.0 >sigma 1 19 GLN 7 7 19 6 31.6 -0.3 . 1 20 TYR 6 10 20 6 30.0 -0.4 . 1 21 ALA 3 19 26 11 42.3 0.1 . 1 22 TRP 10 13 19 9 47.4 0.3 . 1 23 ALA 3 11 18 9 50.0 0.4 . 1 24 TYR 6 7 23 6 26.1 -0.5 . 1 25 ALA 3 12 23 6 26.1 -0.5 . 1 26 PHE 7 10 25 5 20.0 -0.8 . 1 27 VAL 5 32 37 17 45.9 0.2 . 1 28 LYS 7 15 19 4 21.1 -0.7 . 1 29 ASP 4 1 8 1 12.5 -1.0 >sigma 1 30 GLY 3 6 10 5 50.0 0.4 . 1 31 LYS 7 9 11 6 54.5 0.5 . 1 32 VAL 5 22 27 13 48.1 0.3 . 1 33 HIS 6 9 10 7 70.0 1.1 >sigma 1 34 TYR 6 9 16 8 50.0 0.4 . 1 35 GLU 5 5 16 4 25.0 -0.6 . 1 36 ASP 4 3 10 3 30.0 -0.4 . 1 37 ALA 3 17 23 14 60.9 0.8 . 1 38 ASP 4 16 16 12 75.0 1.3 >sigma 1 39 VAL 5 23 23 17 73.9 1.3 >sigma 1 40 GLY 3 9 9 7 77.8 1.4 >sigma 1 41 LYS 7 6 9 5 55.6 0.6 . 1 42 ASN 6 6 17 5 29.4 -0.4 . 1 43 PRO 5 7 10 5 50.0 0.4 . 1 44 ALA 3 5 13 4 30.8 -0.4 . 1 45 ALA 3 5 18 5 27.8 -0.5 . 1 46 ALA 3 4 11 3 27.3 -0.5 . 1 47 THR 4 5 9 4 44.4 0.2 . 1 48 MET 6 5 11 4 36.4 -0.1 . 1 49 ARG 7 1 10 1 10.0 -1.1 >sigma 1 50 ASN 6 0 11 0 0.0 -1.5 >sigma 1 51 VAL 5 7 19 7 36.8 -0.1 . 1 52 ALA 3 12 17 9 52.9 0.5 . 1 53 GLY 3 5 11 4 36.4 -0.1 . 1 54 GLU 5 6 13 5 38.5 -0.1 . 1 55 ILE 6 18 27 13 48.1 0.3 . 1 56 ALA 3 12 16 10 62.5 0.8 . 1 57 ALA 3 5 16 5 31.3 -0.3 . 1 58 ALA 3 6 19 5 26.3 -0.5 . 1 59 LEU 7 16 19 12 63.2 0.9 . 1 60 TYR 6 14 18 10 55.6 0.6 . 1 61 ALA 3 11 19 7 36.8 -0.1 . 1 62 VAL 5 24 37 17 45.9 0.2 . 1 63 LYS 7 15 20 13 65.0 0.9 . 1 64 LYS 7 12 17 8 47.1 0.3 . 1 65 ALA 3 28 29 19 65.5 0.9 . 1 66 SER 4 15 21 12 57.1 0.6 . 1 67 GLN 7 9 14 8 57.1 0.6 . 1 68 LEU 7 25 26 18 69.2 1.1 >sigma 1 69 GLY 3 8 11 6 54.5 0.5 . 1 70 VAL 5 24 28 19 67.9 1.0 >sigma 1 71 LYS 7 14 17 10 58.8 0.7 . 1 72 ILE 6 38 48 30 62.5 0.8 . 1 73 ARG 7 9 10 8 80.0 1.5 >sigma 1 74 ILE 6 13 17 6 35.3 -0.2 . 1 75 LEU 7 2 9 1 11.1 -1.1 >sigma 1 76 HIS 6 0 8 0 0.0 -1.5 >sigma 1 77 ASP 4 0 7 0 0.0 -1.5 >sigma 1 78 TYR 6 0 8 0 0.0 -1.5 >sigma 1 79 ALA 3 0 11 0 0.0 -1.5 >sigma 1 80 GLY 3 0 12 0 0.0 -1.5 >sigma 1 81 ILE 6 0 10 0 0.0 -1.5 >sigma 1 82 ALA 3 5 18 4 22.2 -0.7 . 1 83 PHE 7 2 15 2 13.3 -1.0 >sigma 1 84 TRP 10 4 9 4 44.4 0.2 . 1 85 ALA 3 14 19 10 52.6 0.5 . 1 86 THR 4 9 10 5 50.0 0.4 . 1 87 GLY 3 5 6 3 50.0 0.4 . 1 88 GLU 5 5 8 5 62.5 0.8 . 1 89 TRP 10 5 9 5 55.6 0.6 . 1 90 LYS 7 5 8 4 50.0 0.4 . 1 91 ALA 3 17 16 12 75.0 1.3 >sigma 1 92 LYS 7 0 9 0 0.0 -1.5 >sigma 1 93 ASN 6 0 9 0 0.0 -1.5 >sigma 1 94 GLU 5 0 11 0 0.0 -1.5 >sigma 1 95 PHE 7 3 12 3 25.0 -0.6 . 1 96 THR 4 17 20 12 60.0 0.7 . 1 97 GLN 7 18 17 12 70.6 1.1 >sigma 1 98 ALA 3 11 13 6 46.2 0.2 . 1 99 TYR 6 11 13 8 61.5 0.8 . 1 100 ALA 3 19 19 13 68.4 1.0 >sigma 1 101 LYS 7 2 12 2 16.7 -0.9 . 1 102 LEU 7 0 13 0 0.0 -1.5 >sigma 1 103 MET 6 7 17 5 29.4 -0.4 . 1 104 ASN 6 13 15 11 73.3 1.2 >sigma 1 105 GLN 7 9 12 7 58.3 0.7 . 1 106 TYR 6 17 11 5 45.5 0.2 . 1 107 ARG 7 16 13 10 76.9 1.4 >sigma 1 108 GLY 3 5 8 5 62.5 0.8 . 1 109 ILE 6 37 39 19 48.7 0.3 . 1 110 TYR 6 19 26 14 53.8 0.5 . 1 111 SER 4 6 11 6 54.5 0.5 . 1 112 PHE 7 10 9 7 77.8 1.4 >sigma 1 113 GLU 5 8 7 7 100.0 2.2 >sigma 1 114 LYS 7 9 5 5 100.0 2.2 >sigma 1 115 VAL 5 10 6 6 100.0 2.2 >sigma 1 116 LYS 7 10 9 9 100.0 2.2 >sigma 1 117 ALA 3 5 10 5 50.0 0.4 . 1 118 HIS 6 2 6 0 0.0 -1.5 >sigma 1 119 SER 4 3 7 1 14.3 -1.0 . 1 120 GLY 3 3 7 2 28.6 -0.4 . 1 121 ASN 6 5 13 5 38.5 -0.1 . 1 122 GLU 5 10 11 10 90.9 1.9 >sigma 1 123 PHE 7 16 26 10 38.5 -0.1 . 1 124 ASN 6 6 16 5 31.3 -0.3 . 1 125 ASP 4 8 15 8 53.3 0.5 . 1 126 TYR 6 22 21 9 42.9 0.1 . 1 127 VAL 5 18 28 11 39.3 -0.0 . 1 128 ASP 4 4 16 4 25.0 -0.6 . 1 129 MET 6 12 19 10 52.6 0.5 . 1 130 LYS 7 21 21 11 52.4 0.4 . 1 131 ALA 3 13 23 8 34.8 -0.2 . 1 132 LYS 7 12 38 11 28.9 -0.4 . 1 133 SER 4 4 14 4 28.6 -0.4 . 1 134 ALA 3 13 21 10 47.6 0.3 . 1 135 LEU 7 19 45 11 24.4 -0.6 . 1 136 GLY 3 7 9 3 33.3 -0.3 . 1 137 ILE 6 17 34 10 29.4 -0.4 . 1 138 ARG 7 12 8 7 87.5 1.8 >sigma 1 139 ASP 4 10 8 8 100.0 2.2 >sigma 1 140 LEU 7 11 7 7 100.0 2.2 >sigma 1 141 GLU 5 8 9 5 55.6 0.6 . 1 142 HIS 6 1 7 1 14.3 -1.0 . 1 143 HIS 6 0 6 0 0.0 -1.5 >sigma 1 144 HIS 6 0 7 0 0.0 -1.5 >sigma 1 145 HIS 6 0 7 0 0.0 -1.5 >sigma 1 146 HIS 6 0 8 0 0.0 -1.5 >sigma 1 147 HIS 6 0 4 0 0.0 -1.5 >sigma stop_ save_
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