NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
374187 | 1e8b | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1e8b save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 1 _NOE_completeness_stats.Residue_count 161 _NOE_completeness_stats.Total_atom_count 2394 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 839 _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 42.8 _NOE_completeness_stats.Constraint_unexpanded_count 1730 _NOE_completeness_stats.Constraint_count 1778 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2332 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 120 _NOE_completeness_stats.Constraint_intraresidue_count 158 _NOE_completeness_stats.Constraint_surplus_count 38 _NOE_completeness_stats.Constraint_observed_count 1462 _NOE_completeness_stats.Constraint_expected_count 2299 _NOE_completeness_stats.Constraint_matched_count 984 _NOE_completeness_stats.Constraint_unmatched_count 478 _NOE_completeness_stats.Constraint_exp_nonobs_count 1315 _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 597 590 411 69.7 1.0 >sigma medium-range 250 409 144 35.2 -0.5 . long-range 615 1300 429 33.0 -0.6 . 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 2.00 129 79 0 18 0 29 0 0 32 0 . 0 61.2 61.2 shell 2.00 2.50 311 204 0 53 0 68 0 0 83 0 . 0 65.6 64.3 shell 2.50 3.00 428 223 0 46 0 45 0 0 132 0 . 0 52.1 58.3 shell 3.00 3.50 559 228 0 4 0 54 0 0 170 0 . 0 40.8 51.4 shell 3.50 4.00 872 250 0 1 0 32 0 0 217 0 . 0 28.7 42.8 shell 4.00 4.50 1519 234 0 3 0 1 0 0 230 0 . 0 15.4 31.9 shell 4.50 5.00 1846 163 0 1 0 1 0 0 161 0 . 0 8.8 24.4 shell 5.00 5.50 2128 66 0 3 0 1 0 0 62 0 . 0 3.1 18.6 shell 5.50 6.00 2557 4 0 1 0 0 0 0 3 0 . 0 0.2 14.0 shell 6.00 6.50 2907 7 0 1 0 1 0 0 5 0 . 0 0.2 11.0 shell 6.50 7.00 3150 2 0 0 0 0 0 0 2 0 . 0 0.1 8.9 shell 7.00 7.50 3375 1 0 0 0 0 0 0 1 0 . 0 0.0 7.4 shell 7.50 8.00 3726 1 0 1 0 0 0 0 0 0 . 0 0.0 6.2 shell 8.00 8.50 3887 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 8.50 9.00 4297 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 sums . . 31691 1462 0 132 0 232 0 0 1,098 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 1 TYR 6 3 2 2 100.0 3.0 >sigma 1 2 GLY 3 7 9 5 55.6 0.5 . 1 3 HIS 6 22 33 17 51.5 0.3 . 1 4 CYS 4 17 25 10 40.0 -0.4 . 1 5 VAL 5 20 30 15 50.0 0.2 . 1 6 THR 4 25 28 16 57.1 0.6 . 1 7 ASP 4 7 17 4 23.5 -1.3 >sigma 1 8 SER 4 11 8 6 75.0 1.6 >sigma 1 9 GLY 3 13 12 8 66.7 1.1 >sigma 1 10 VAL 5 37 35 24 68.6 1.2 >sigma 1 11 VAL 5 25 38 17 44.7 -0.1 . 1 12 TYR 6 39 49 23 46.9 -0.0 . 1 13 SER 4 19 31 12 38.7 -0.5 . 1 14 VAL 5 22 37 16 43.2 -0.2 . 1 15 GLY 3 6 19 5 26.3 -1.2 >sigma 1 16 MET 6 33 51 20 39.2 -0.4 . 1 17 GLN 7 20 36 10 27.8 -1.1 >sigma 1 18 TRP 10 49 81 33 40.7 -0.4 . 1 19 LEU 7 20 56 13 23.2 -1.3 >sigma 1 20 LYS 7 18 41 7 17.1 -1.7 >sigma 1 21 THR 4 13 15 8 53.3 0.4 . 1 22 GLN 7 14 22 8 36.4 -0.6 . 1 23 GLY 3 12 9 7 77.8 1.7 >sigma 1 24 ASN 6 9 11 6 54.5 0.4 . 1 25 LYS 7 18 18 7 38.9 -0.5 . 1 26 GLN 7 10 26 6 23.1 -1.4 >sigma 1 27 MET 6 26 51 17 33.3 -0.8 . 1 28 LEU 7 23 49 16 32.7 -0.8 . 1 29 CYS 4 16 28 12 42.9 -0.2 . 1 30 THR 4 21 39 15 38.5 -0.5 . 1 31 CYS 4 21 40 13 32.5 -0.8 . 1 32 LEU 7 22 36 13 36.1 -0.6 . 1 33 GLY 3 14 18 10 55.6 0.5 . 1 34 ASN 6 9 10 9 90.0 2.4 >sigma 1 35 GLY 3 13 11 9 81.8 2.0 >sigma 1 36 VAL 5 23 36 15 41.7 -0.3 . 1 37 SER 4 12 14 6 42.9 -0.2 . 1 38 CYS 4 16 15 8 53.3 0.4 . 1 39 GLN 7 16 18 8 44.4 -0.1 . 1 40 GLU 5 21 21 12 57.1 0.6 . 1 41 THR 4 9 9 6 66.7 1.1 >sigma 1 42 ALA 3 9 11 5 45.5 -0.1 . 1 43 VAL 5 7 27 5 18.5 -1.6 >sigma 1 44 THR 4 13 34 11 32.4 -0.8 . 1 45 GLN 7 13 14 8 57.1 0.6 . 1 46 THR 4 27 31 15 48.4 0.1 . 1 47 TYR 6 27 33 21 63.6 0.9 . 1 48 GLY 3 10 14 7 50.0 0.2 . 1 49 GLY 3 16 19 10 52.6 0.3 . 1 50 ASN 6 14 16 9 56.3 0.5 . 1 51 SER 4 14 16 7 43.8 -0.2 . 1 52 ASN 6 12 9 6 66.7 1.1 >sigma 1 53 GLY 3 9 21 9 42.9 -0.2 . 1 54 GLU 5 14 18 10 55.6 0.5 . 1 55 PRO 5 10 18 8 44.4 -0.1 . 1 56 CYS 4 16 30 14 46.7 -0.0 . 1 57 VAL 5 27 32 20 62.5 0.9 . 1 58 LEU 7 28 53 20 37.7 -0.5 . 1 59 PRO 5 13 21 9 42.9 -0.2 . 1 60 PHE 7 28 68 20 29.4 -1.0 . 1 61 THR 4 23 20 15 75.0 1.6 >sigma 1 62 TYR 6 42 56 31 55.4 0.5 . 1 63 ASN 6 19 23 7 30.4 -0.9 . 1 64 GLY 3 10 9 6 66.7 1.1 >sigma 1 65 ARG 7 26 34 17 50.0 0.2 . 1 66 THR 4 28 26 20 76.9 1.7 >sigma 1 67 PHE 7 44 64 32 50.0 0.2 . 1 68 TYR 6 21 22 15 68.2 1.2 >sigma 1 69 SER 4 8 13 8 61.5 0.8 . 1 70 CYS 4 18 37 14 37.8 -0.5 . 1 71 THR 4 33 40 25 62.5 0.9 . 1 72 THR 4 29 34 18 52.9 0.3 . 1 73 GLU 5 24 34 18 52.9 0.3 . 1 74 GLY 3 9 6 6 100.0 3.0 >sigma 1 75 ARG 7 21 46 15 32.6 -0.8 . 1 76 GLN 7 8 11 5 45.5 -0.1 . 1 77 ASP 4 11 11 6 54.5 0.4 . 1 78 GLY 3 14 11 8 72.7 1.5 >sigma 1 79 HIS 6 9 18 7 38.9 -0.5 . 1 80 LEU 7 36 62 23 37.1 -0.6 . 1 81 TRP 10 61 73 41 56.2 0.5 . 1 82 CYS 4 22 31 16 51.6 0.3 . 1 83 SER 4 13 35 8 22.9 -1.4 >sigma 1 84 THR 4 20 37 16 43.2 -0.2 . 1 85 THR 4 24 25 16 64.0 1.0 . 1 86 SER 4 13 14 12 85.7 2.2 >sigma 1 87 ASN 6 14 22 9 40.9 -0.3 . 1 88 TYR 6 35 53 24 45.3 -0.1 . 1 89 GLU 5 20 19 14 73.7 1.5 >sigma 1 90 GLN 7 17 26 13 50.0 0.2 . 1 91 ASP 4 16 27 10 37.0 -0.6 . 1 92 GLN 7 17 22 11 50.0 0.2 . 1 93 LYS 7 9 38 6 15.8 -1.8 >sigma 1 94 TYR 6 45 47 30 63.8 1.0 . 1 95 SER 4 19 27 14 51.9 0.3 . 1 96 PHE 7 28 42 23 54.8 0.4 . 1 97 CYS 4 23 31 15 48.4 0.1 . 1 98 THR 4 24 22 15 68.2 1.2 >sigma 1 99 ASP 4 12 12 5 41.7 -0.3 . 1 100 HIS 6 12 42 7 16.7 -1.7 >sigma 1 101 THR 4 19 21 6 28.6 -1.0 >sigma 1 102 VAL 5 7 28 6 21.4 -1.4 >sigma 1 103 LEU 7 23 32 15 46.9 -0.0 . 1 104 VAL 5 24 45 16 35.6 -0.6 . 1 105 GLN 7 14 28 11 39.3 -0.4 . 1 106 THR 4 25 37 15 40.5 -0.4 . 1 107 ARG 7 9 29 7 24.1 -1.3 >sigma 1 108 GLY 3 8 21 6 28.6 -1.0 >sigma 1 109 GLY 3 10 14 9 64.3 1.0 . 1 110 ASN 6 16 25 14 56.0 0.5 . 1 111 SER 4 11 28 8 28.6 -1.0 >sigma 1 112 ASN 6 20 22 11 50.0 0.2 . 1 113 GLY 3 4 19 4 21.1 -1.5 >sigma 1 114 ALA 3 20 26 9 34.6 -0.7 . 1 115 LEU 7 22 66 17 25.8 -1.2 >sigma 1 116 CYS 4 17 27 9 33.3 -0.8 . 1 117 HIS 6 18 23 10 43.5 -0.2 . 1 118 PHE 7 30 55 25 45.5 -0.1 . 1 119 PRO 5 9 19 8 42.1 -0.3 . 1 120 PHE 7 30 79 22 27.8 -1.1 >sigma 1 121 LEU 7 40 51 27 52.9 0.3 . 1 122 TYR 6 30 55 22 40.0 -0.4 . 1 123 ASN 6 7 23 4 17.4 -1.7 >sigma 1 124 ASN 6 16 14 10 71.4 1.4 >sigma 1 125 HIS 6 16 21 8 38.1 -0.5 . 1 126 ASN 6 16 15 8 53.3 0.4 . 1 127 TYR 6 28 43 16 37.2 -0.6 . 1 128 THR 4 21 23 17 73.9 1.5 >sigma 1 129 ASP 4 18 16 12 75.0 1.6 >sigma 1 130 CYS 4 13 33 8 24.2 -1.3 >sigma 1 131 THR 4 30 28 16 57.1 0.6 . 1 132 SER 4 7 13 4 30.8 -0.9 . 1 133 GLU 5 17 17 10 58.8 0.7 . 1 134 GLY 3 6 6 5 83.3 2.1 >sigma 1 135 ARG 7 17 39 13 33.3 -0.8 . 1 136 ARG 7 7 5 5 100.0 3.0 >sigma 1 137 ASP 4 11 12 7 58.3 0.6 . 1 138 ASN 6 7 4 3 75.0 1.6 >sigma 1 139 MET 6 18 17 5 29.4 -1.0 . 1 140 LYS 7 8 24 5 20.8 -1.5 >sigma 1 141 TRP 10 39 76 32 42.1 -0.3 . 1 142 CYS 4 15 31 12 38.7 -0.5 . 1 143 GLY 3 8 33 7 21.2 -1.5 >sigma 1 144 THR 4 11 36 10 27.8 -1.1 >sigma 1 145 THR 4 17 30 12 40.0 -0.4 . 1 146 GLN 7 15 24 8 33.3 -0.8 . 1 147 ASN 6 22 29 14 48.3 0.1 . 1 148 TYR 6 32 75 27 36.0 -0.6 . 1 149 ASP 4 17 25 10 40.0 -0.4 . 1 150 ALA 3 16 19 11 57.9 0.6 . 1 151 ASP 4 9 17 7 41.2 -0.3 . 1 152 GLN 7 8 16 7 43.8 -0.2 . 1 153 LYS 7 13 52 11 21.2 -1.5 >sigma 1 154 PHE 7 33 52 28 53.8 0.4 . 1 155 GLY 3 14 24 12 50.0 0.2 . 1 156 PHE 7 26 46 16 34.8 -0.7 . 1 157 CYS 4 7 27 6 22.2 -1.4 >sigma 1 158 PRO 5 5 19 5 26.3 -1.2 >sigma 1 159 MET 6 8 12 7 58.3 0.6 . 1 160 ALA 3 5 11 4 36.4 -0.6 . stop_ save_
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