NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
391978 | 1pms | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1pms save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 136 _NOE_completeness_stats.Total_atom_count 2165 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 769 _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 30.5 _NOE_completeness_stats.Constraint_unexpanded_count 1082 _NOE_completeness_stats.Constraint_count 1082 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1643 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 64 _NOE_completeness_stats.Constraint_intraresidue_count 309 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 709 _NOE_completeness_stats.Constraint_expected_count 1643 _NOE_completeness_stats.Constraint_matched_count 501 _NOE_completeness_stats.Constraint_unmatched_count 208 _NOE_completeness_stats.Constraint_exp_nonobs_count 1142 _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 331 601 268 44.6 1.0 . medium-range 138 319 91 28.5 -0.2 . long-range 240 723 142 19.6 -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 46 24 0 4 1 2 1 2 10 0 . 4 52.2 52.2 shell 2.00 2.50 155 85 0 27 5 34 0 7 7 1 . 4 54.8 54.2 shell 2.50 3.00 270 128 0 21 6 55 6 20 10 2 . 8 47.4 50.3 shell 3.00 3.50 406 124 0 1 14 38 3 31 16 12 . 9 30.5 41.2 shell 3.50 4.00 766 140 0 0 1 45 1 52 14 18 . 9 18.3 30.5 shell 4.00 4.50 1120 99 0 0 0 0 0 38 8 27 . 26 8.8 21.7 shell 4.50 5.00 1625 65 0 0 0 0 0 14 1 26 . 24 4.0 15.2 shell 5.00 5.50 1975 36 0 0 0 0 0 0 0 26 . 10 1.8 11.0 shell 5.50 6.00 2281 8 0 0 0 0 0 0 0 8 . 0 0.4 8.2 shell 6.00 6.50 2764 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 6.50 7.00 2978 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 7.00 7.50 3246 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 shell 7.50 8.00 3491 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4 shell 8.00 8.50 3949 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8 shell 8.50 9.00 4257 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4 sums . . 29329 709 0 53 27 174 11 164 66 120 . 94 . . 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 SER 4 0 4 0 0.0 -2.0 >sigma 1 3 LYS 7 3 10 3 30.0 -0.3 . 1 4 GLN 7 9 23 8 34.8 -0.0 . 1 5 LEU 7 7 20 6 30.0 -0.3 . 1 6 ALA 3 7 18 7 38.9 0.2 . 1 7 ILE 6 14 37 14 37.8 0.2 . 1 8 LYS 7 8 21 8 38.1 0.2 . 1 9 LYS 7 8 27 7 25.9 -0.5 . 1 10 MET 6 10 37 9 24.3 -0.6 . 1 11 ASN 6 8 15 7 46.7 0.7 . 1 12 GLU 5 8 20 8 40.0 0.3 . 1 13 ILE 6 24 47 15 31.9 -0.2 . 1 14 GLN 7 5 17 5 29.4 -0.3 . 1 15 LYS 7 10 19 8 42.1 0.4 . 1 16 ASN 6 14 15 8 53.3 1.1 >sigma 1 17 ILE 6 21 28 12 42.9 0.5 . 1 18 ASP 4 8 12 6 50.0 0.9 . 1 19 GLY 3 8 12 5 41.7 0.4 . 1 20 TRP 10 16 20 7 35.0 0.0 . 1 21 GLU 5 0 8 0 0.0 -2.0 >sigma 1 22 GLY 3 3 7 2 28.6 -0.4 . 1 23 LYS 7 4 7 2 28.6 -0.4 . 1 24 ASP 4 6 10 4 40.0 0.3 . 1 25 ILE 6 3 13 2 15.4 -1.1 >sigma 1 26 GLY 3 8 10 2 20.0 -0.9 . 1 27 GLN 7 7 10 7 70.0 2.0 >sigma 1 28 CYS 4 8 11 6 54.5 1.1 >sigma 1 29 CYS 4 1 7 1 14.3 -1.2 >sigma 1 30 ASN 6 5 12 2 16.7 -1.1 >sigma 1 31 GLU 5 10 22 7 31.8 -0.2 . 1 32 PHE 7 10 16 7 43.8 0.5 . 1 33 ILE 6 21 53 16 30.2 -0.3 . 1 34 MET 6 18 51 8 15.7 -1.1 >sigma 1 35 GLU 5 11 22 7 31.8 -0.2 . 1 36 GLY 3 12 14 10 71.4 2.1 >sigma 1 37 THR 4 15 22 9 40.9 0.3 . 1 38 LEU 7 34 69 20 29.0 -0.3 . 1 39 THR 4 19 39 11 28.2 -0.4 . 1 40 ARG 7 10 14 8 57.1 1.3 >sigma 1 41 VAL 5 15 28 8 28.6 -0.4 . 1 42 GLY 3 6 7 5 71.4 2.1 >sigma 1 43 ALA 3 8 10 5 50.0 0.9 . 1 44 LYS 7 5 4 4 100.0 3.8 >sigma 1 45 HIS 6 7 5 5 100.0 3.8 >sigma 1 46 GLU 5 15 24 8 33.3 -0.1 . 1 47 ARG 7 8 28 5 17.9 -1.0 . 1 48 HIS 6 10 18 8 44.4 0.6 . 1 49 ILE 6 29 57 18 31.6 -0.2 . 1 50 PHE 7 16 39 14 35.9 0.1 . 1 51 LEU 7 14 77 11 14.3 -1.2 >sigma 1 52 PHE 7 11 35 8 22.9 -0.7 . 1 53 ASP 4 16 29 11 37.9 0.2 . 1 54 GLY 3 9 14 5 35.7 0.0 . 1 55 LEU 7 25 41 17 41.5 0.4 . 1 56 MET 6 15 45 12 26.7 -0.5 . 1 57 ILE 6 24 57 17 29.8 -0.3 . 1 58 CYS 4 14 20 10 50.0 0.9 . 1 59 CYS 4 14 20 10 50.0 0.9 . 1 60 LYS 7 6 20 6 30.0 -0.3 . 1 61 SER 4 6 8 5 62.5 1.6 >sigma 1 62 ASN 6 6 8 5 62.5 1.6 >sigma 1 63 HIS 6 3 7 3 42.9 0.5 . 1 64 GLY 3 2 7 2 28.6 -0.4 . 1 65 GLN 7 1 8 1 12.5 -1.3 >sigma 1 66 PRO 5 5 10 3 30.0 -0.3 . 1 67 ARG 7 5 12 4 33.3 -0.1 . 1 68 LEU 7 7 16 5 31.3 -0.2 . 1 69 PRO 5 4 11 4 36.4 0.1 . 1 70 GLY 3 4 6 3 50.0 0.9 . 1 71 ALA 3 5 7 3 42.9 0.5 . 1 72 SER 4 1 7 1 14.3 -1.2 >sigma 1 73 SER 4 0 8 0 0.0 -2.0 >sigma 1 74 ALA 3 0 7 0 0.0 -2.0 >sigma 1 75 GLU 5 0 8 0 0.0 -2.0 >sigma 1 76 TYR 6 3 10 2 20.0 -0.9 . 1 77 ARG 7 4 10 3 30.0 -0.3 . 1 78 LEU 7 1 10 1 10.0 -1.4 >sigma 1 79 LYS 7 3 15 3 20.0 -0.9 . 1 80 GLU 5 11 20 7 35.0 0.0 . 1 81 LYS 7 13 47 11 23.4 -0.7 . 1 82 PHE 7 15 27 10 37.0 0.1 . 1 83 PHE 7 11 33 8 24.2 -0.6 . 1 84 MET 6 13 48 8 16.7 -1.1 >sigma 1 85 ARG 7 13 40 9 22.5 -0.7 . 1 86 LYS 7 13 51 10 19.6 -0.9 . 1 87 VAL 5 21 50 15 30.0 -0.3 . 1 88 GLN 7 13 21 9 42.9 0.5 . 1 89 ILE 6 19 74 11 14.9 -1.2 >sigma 1 90 ASN 6 8 18 6 33.3 -0.1 . 1 91 ASP 4 6 15 5 33.3 -0.1 . 1 92 LYS 7 3 7 3 42.9 0.5 . 1 93 ASP 4 2 6 2 33.3 -0.1 . 1 94 ASP 4 4 6 4 66.7 1.8 >sigma 1 95 THR 4 9 14 9 64.3 1.7 >sigma 1 96 SER 4 6 8 6 75.0 2.3 >sigma 1 97 GLU 5 8 15 8 53.3 1.1 >sigma 1 98 TYR 6 6 11 5 45.5 0.6 . 1 99 LYS 7 5 8 4 50.0 0.9 . 1 100 HIS 6 5 10 5 50.0 0.9 . 1 101 ALA 3 14 24 10 41.7 0.4 . 1 102 PHE 7 18 62 11 17.7 -1.0 . 1 103 GLU 5 12 30 8 26.7 -0.5 . 1 104 ILE 6 24 75 17 22.7 -0.7 . 1 105 ILE 6 16 30 8 26.7 -0.5 . 1 106 LEU 7 25 57 19 33.3 -0.1 . 1 107 LYS 7 8 20 5 25.0 -0.6 . 1 108 ASP 4 10 13 7 53.8 1.1 >sigma 1 109 GLY 3 9 11 7 63.6 1.7 >sigma 1 110 ASN 6 14 21 10 47.6 0.7 . 1 111 SER 4 15 26 9 34.6 -0.0 . 1 112 VAL 5 21 39 12 30.8 -0.2 . 1 113 ILE 6 17 46 12 26.1 -0.5 . 1 114 PHE 7 27 70 21 30.0 -0.3 . 1 115 SER 4 20 26 12 46.2 0.7 . 1 116 ALA 3 15 36 9 25.0 -0.6 . 1 117 LYS 7 9 10 5 50.0 0.9 . 1 118 SER 4 8 19 5 26.3 -0.5 . 1 119 ALA 3 10 17 6 35.3 0.0 . 1 120 GLU 5 9 13 6 46.2 0.7 . 1 121 GLU 5 10 30 7 23.3 -0.7 . 1 122 LYS 7 3 49 3 6.1 -1.7 >sigma 1 123 ASN 6 6 20 6 30.0 -0.3 . 1 124 ASN 6 14 21 11 52.4 1.0 >sigma 1 125 TRP 10 34 83 20 24.1 -0.6 . 1 126 MET 6 17 54 15 27.8 -0.4 . 1 127 ALA 3 12 23 9 39.1 0.2 . 1 128 ALA 3 16 32 12 37.5 0.2 . 1 129 LEU 7 11 64 9 14.1 -1.2 >sigma 1 130 ILE 6 18 43 10 23.3 -0.7 . 1 131 SER 4 9 20 7 35.0 0.0 . 1 132 LEU 7 14 33 11 33.3 -0.1 . 1 133 GLN 7 10 22 6 27.3 -0.4 . 1 134 TYR 6 7 18 3 16.7 -1.1 >sigma 1 135 ARG 7 7 19 6 31.6 -0.2 . 1 136 SER 4 5 9 4 44.4 0.6 . stop_ save_
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