NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
470718 | 1ao8 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ao8 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 21 _NOE_completeness_stats.Residue_count 163 _NOE_completeness_stats.Total_atom_count 2610 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 887 _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 61.2 _NOE_completeness_stats.Constraint_unexpanded_count 2462 _NOE_completeness_stats.Constraint_count 2462 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2304 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 88 _NOE_completeness_stats.Constraint_intraresidue_count 439 _NOE_completeness_stats.Constraint_surplus_count 3 _NOE_completeness_stats.Constraint_observed_count 1932 _NOE_completeness_stats.Constraint_expected_count 2301 _NOE_completeness_stats.Constraint_matched_count 1408 _NOE_completeness_stats.Constraint_unmatched_count 524 _NOE_completeness_stats.Constraint_exp_nonobs_count 893 _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 580 668 461 69.0 1.0 >sigma medium-range 375 444 259 58.3 -0.5 . long-range 977 1189 688 57.9 -0.5 . 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 25 25 0 0 5 5 6 6 1 2 . 0 100.0 100.0 shell 2.00 2.50 266 227 0 0 98 43 39 20 18 9 . 0 85.3 86.6 shell 2.50 3.00 456 345 0 0 55 73 78 67 45 26 . 1 75.7 79.9 shell 3.00 3.50 579 376 0 0 0 39 107 61 85 74 . 10 64.9 73.4 shell 3.50 4.00 975 435 0 0 0 2 80 41 152 141 . 19 44.6 61.2 shell 4.00 4.50 1591 327 0 0 0 0 10 10 181 89 . 37 20.6 44.6 shell 4.50 5.00 2102 143 0 0 0 0 0 0 75 25 . 43 6.8 31.3 shell 5.00 5.50 2524 43 0 0 0 0 0 0 11 0 . 32 1.7 22.6 shell 5.50 6.00 2845 11 0 0 0 0 0 0 0 0 . 11 0.4 17.0 shell 6.00 6.50 3197 0 0 0 0 0 0 0 0 0 . 0 0.0 13.3 shell 6.50 7.00 3465 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7 shell 7.00 7.50 3872 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 7.50 8.00 4317 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4 shell 8.00 8.50 4709 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 8.50 9.00 5007 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 sums . . 35930 1932 0 0 158 162 320 205 568 366 . 153 . . 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 THR 4 12 23 12 52.2 -0.7 . 1 2 ALA 3 20 22 15 68.2 0.4 . 1 3 PHE 7 63 71 47 66.2 0.3 . 1 4 LEU 7 58 51 39 76.5 1.0 >sigma 1 5 TRP 10 69 69 45 65.2 0.2 . 1 6 ALA 3 21 21 17 81.0 1.3 >sigma 1 7 GLN 7 30 37 23 62.2 -0.0 . 1 8 ASP 4 24 30 16 53.3 -0.6 . 1 9 ARG 7 14 17 9 52.9 -0.7 . 1 10 ASP 4 12 16 10 62.5 0.0 . 1 11 GLY 3 12 13 9 69.2 0.5 . 1 12 LEU 7 41 62 33 53.2 -0.6 . 1 13 ILE 6 45 54 35 64.8 0.2 . 1 14 GLY 3 19 22 13 59.1 -0.2 . 1 15 LYS 7 21 51 16 31.4 -2.2 >sigma 1 16 ASP 4 11 16 9 56.3 -0.4 . 1 17 GLY 3 5 7 4 57.1 -0.4 . 1 18 HIS 6 9 18 8 44.4 -1.3 >sigma 1 19 LEU 7 15 27 11 40.7 -1.5 >sigma 1 20 PRO 5 22 45 16 35.6 -1.9 >sigma 1 21 TRP 10 61 59 39 66.1 0.3 . 1 22 HIS 6 10 12 7 58.3 -0.3 . 1 23 LEU 7 35 49 27 55.1 -0.5 . 1 24 PRO 5 17 17 10 58.8 -0.2 . 1 25 ASP 4 12 20 11 55.0 -0.5 . 1 26 ASP 4 26 23 17 73.9 0.8 . 1 27 LEU 7 22 22 16 72.7 0.7 . 1 28 HIS 6 21 15 11 73.3 0.8 . 1 29 TYR 6 27 27 20 74.1 0.8 . 1 30 PHE 7 50 43 34 79.1 1.2 >sigma 1 31 ARG 7 16 29 12 41.4 -1.5 >sigma 1 32 ALA 3 14 17 9 52.9 -0.7 . 1 33 GLN 7 21 31 16 51.6 -0.8 . 1 34 THR 4 34 35 24 68.6 0.4 . 1 35 VAL 5 28 31 21 67.7 0.4 . 1 36 GLY 3 10 8 5 62.5 0.0 . 1 37 LYS 7 15 37 13 35.1 -1.9 >sigma 1 38 ILE 6 37 55 29 52.7 -0.7 . 1 39 MET 6 42 50 36 72.0 0.7 . 1 40 VAL 5 30 55 26 47.3 -1.1 >sigma 1 41 VAL 5 47 55 41 74.5 0.9 . 1 42 GLY 3 12 23 11 47.8 -1.0 >sigma 1 43 ARG 7 22 27 16 59.3 -0.2 . 1 44 ARG 7 10 12 8 66.7 0.3 . 1 45 THR 4 21 32 20 62.5 0.0 . 1 46 TYR 6 42 50 26 52.0 -0.7 . 1 47 GLU 5 15 20 14 70.0 0.5 . 1 48 SER 4 10 14 9 64.3 0.1 . 1 49 PHE 7 43 47 35 74.5 0.9 . 1 50 PRO 5 8 13 7 53.8 -0.6 . 1 51 LYS 7 15 14 9 64.3 0.1 . 1 52 ARG 7 18 26 11 42.3 -1.4 >sigma 1 53 PRO 5 12 25 9 36.0 -1.9 >sigma 1 54 LEU 7 38 46 25 54.3 -0.6 . 1 55 PRO 5 13 14 8 57.1 -0.4 . 1 56 GLU 5 8 14 6 42.9 -1.4 >sigma 1 57 ARG 7 40 60 25 41.7 -1.5 >sigma 1 58 THR 4 19 23 15 65.2 0.2 . 1 59 ASN 6 19 36 15 41.7 -1.5 >sigma 1 60 VAL 5 33 51 24 47.1 -1.1 >sigma 1 61 VAL 5 46 46 32 69.6 0.5 . 1 62 LEU 7 33 51 26 51.0 -0.8 . 1 63 THR 4 27 28 17 60.7 -0.1 . 1 64 HIS 6 4 7 2 28.6 -2.4 >sigma 1 65 GLN 7 14 17 10 58.8 -0.2 . 1 66 GLU 5 9 8 6 75.0 0.9 . 1 67 ASP 4 7 11 6 54.5 -0.6 . 1 68 TYR 6 37 30 23 76.7 1.0 >sigma 1 69 GLN 7 12 6 6 100.0 2.7 >sigma 1 70 ALA 3 20 12 11 91.7 2.1 >sigma 1 71 GLN 7 7 5 5 100.0 2.7 >sigma 1 72 GLY 3 6 8 5 62.5 0.0 . 1 73 ALA 3 21 25 16 64.0 0.1 . 1 74 VAL 5 24 24 14 58.3 -0.3 . 1 75 VAL 5 34 29 23 79.3 1.2 >sigma 1 76 VAL 5 32 39 24 61.5 -0.1 . 1 77 HIS 6 22 17 14 82.4 1.4 >sigma 1 78 ASP 4 17 19 13 68.4 0.4 . 1 79 VAL 5 30 30 23 76.7 1.0 >sigma 1 80 ALA 3 13 17 11 64.7 0.2 . 1 81 ALA 3 25 23 17 73.9 0.8 . 1 82 VAL 5 44 51 34 66.7 0.3 . 1 83 PHE 7 34 35 26 74.3 0.9 . 1 84 ALA 3 16 15 13 86.7 1.7 >sigma 1 85 TYR 6 32 28 24 85.7 1.7 >sigma 1 86 ALA 3 24 23 18 78.3 1.1 >sigma 1 87 LYS 7 12 12 8 66.7 0.3 . 1 88 GLN 7 10 13 7 53.8 -0.6 . 1 89 HIS 6 18 22 11 50.0 -0.9 . 1 90 PRO 5 5 11 5 45.5 -1.2 >sigma 1 91 ASP 4 7 11 7 63.6 0.1 . 1 92 GLN 7 12 26 9 34.6 -2.0 >sigma 1 93 GLU 5 8 24 6 25.0 -2.7 >sigma 1 94 LEU 7 23 54 19 35.2 -1.9 >sigma 1 95 VAL 5 31 44 19 43.2 -1.4 >sigma 1 96 ILE 6 49 64 41 64.1 0.1 . 1 97 ALA 3 28 27 21 77.8 1.1 >sigma 1 98 GLY 3 13 25 12 48.0 -1.0 >sigma 1 99 GLY 3 8 18 6 33.3 -2.1 >sigma 1 100 ALA 3 13 18 11 61.1 -0.1 . 1 101 GLN 7 11 15 8 53.3 -0.6 . 1 102 ILE 6 35 56 30 53.6 -0.6 . 1 103 PHE 7 49 65 40 61.5 -0.1 . 1 104 THR 4 21 24 16 66.7 0.3 . 1 105 ALA 3 19 19 15 78.9 1.2 >sigma 1 106 PHE 7 49 61 40 65.6 0.2 . 1 107 LYS 7 33 32 20 62.5 0.0 . 1 108 ASP 4 12 10 8 80.0 1.3 >sigma 1 109 ASP 4 14 18 11 61.1 -0.1 . 1 110 VAL 5 31 38 24 63.2 0.1 . 1 111 ASP 4 15 17 12 70.6 0.6 . 1 112 THR 4 23 24 17 70.8 0.6 . 1 113 LEU 7 47 52 32 61.5 -0.1 . 1 114 LEU 7 36 48 29 60.4 -0.1 . 1 115 VAL 5 40 46 29 63.0 0.1 . 1 116 THR 4 35 33 25 75.8 1.0 . 1 117 ARG 7 16 32 14 43.8 -1.3 >sigma 1 118 LEU 7 59 54 43 79.6 1.2 >sigma 1 119 ALA 3 17 16 14 87.5 1.8 >sigma 1 120 GLY 3 14 18 12 66.7 0.3 . 1 121 SER 4 17 15 10 66.7 0.3 . 1 122 PHE 7 37 47 24 51.1 -0.8 . 1 123 GLU 5 8 14 7 50.0 -0.9 . 1 124 GLY 3 11 25 11 44.0 -1.3 >sigma 1 125 ASP 4 15 13 11 84.6 1.6 >sigma 1 126 THR 4 22 25 17 68.0 0.4 . 1 127 LYS 7 18 21 14 66.7 0.3 . 1 128 MET 6 36 50 30 60.0 -0.2 . 1 129 ILE 6 42 43 32 74.4 0.9 . 1 130 PRO 5 9 8 6 75.0 0.9 . 1 131 LEU 7 41 38 30 78.9 1.2 >sigma 1 132 ASN 6 7 14 7 50.0 -0.9 . 1 133 TRP 10 41 30 20 66.7 0.3 . 1 134 ASP 4 8 12 6 50.0 -0.9 . 1 135 ASP 4 12 18 11 61.1 -0.1 . 1 136 PHE 7 52 50 32 64.0 0.1 . 1 137 THR 4 21 14 11 78.6 1.2 >sigma 1 138 LYS 7 29 30 17 56.7 -0.4 . 1 139 VAL 5 16 22 11 50.0 -0.9 . 1 140 SER 4 17 18 11 61.1 -0.1 . 1 141 SER 4 17 17 10 58.8 -0.2 . 1 142 ARG 7 15 17 12 70.6 0.6 . 1 143 THR 4 15 16 12 75.0 0.9 . 1 144 VAL 5 24 25 19 76.0 1.0 . 1 145 GLU 5 17 12 11 91.7 2.1 >sigma 1 146 ASP 4 19 18 11 61.1 -0.1 . 1 147 THR 4 7 8 6 75.0 0.9 . 1 148 ASN 6 18 24 14 58.3 -0.3 . 1 149 PRO 5 6 11 5 45.5 -1.2 >sigma 1 150 ALA 3 19 25 14 56.0 -0.4 . 1 151 LEU 7 38 41 26 63.4 0.1 . 1 152 THR 4 31 24 21 87.5 1.8 >sigma 1 153 HIS 6 42 40 33 82.5 1.4 >sigma 1 154 THR 4 22 24 18 75.0 0.9 . 1 155 TYR 6 31 33 22 66.7 0.3 . 1 156 GLU 5 25 36 17 47.2 -1.1 >sigma 1 157 VAL 5 26 36 16 44.4 -1.3 >sigma 1 158 TRP 10 68 52 39 75.0 0.9 . 1 159 GLN 7 25 24 16 66.7 0.3 . 1 160 LYS 7 18 29 16 55.2 -0.5 . 1 161 LYS 7 19 17 12 70.6 0.6 . 1 162 ALA 3 4 6 4 66.7 0.3 . stop_ save_
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