NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
486152 | 2p3m | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2p3m 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 2274 _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 23.6 _NOE_completeness_stats.Constraint_unexpanded_count 928 _NOE_completeness_stats.Constraint_count 928 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1870 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 117 _NOE_completeness_stats.Constraint_intraresidue_count 138 _NOE_completeness_stats.Constraint_surplus_count 10 _NOE_completeness_stats.Constraint_observed_count 663 _NOE_completeness_stats.Constraint_expected_count 1865 _NOE_completeness_stats.Constraint_matched_count 440 _NOE_completeness_stats.Constraint_unmatched_count 223 _NOE_completeness_stats.Constraint_exp_nonobs_count 1425 _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 285 565 185 32.7 0.9 . medium-range 79 307 44 14.3 -0.8 . long-range 299 993 211 21.2 -0.1 . 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 18 7 0 1 0 1 3 2 0 0 . 0 38.9 38.9 shell 2.00 2.50 243 121 0 81 6 6 18 9 0 1 . 0 49.8 49.0 shell 2.50 3.00 312 104 0 24 23 8 28 16 2 1 . 2 33.3 40.5 shell 3.00 3.50 508 99 0 0 4 22 34 19 5 3 . 12 19.5 30.6 shell 3.50 4.00 784 109 0 0 0 20 38 25 7 5 . 14 13.9 23.6 shell 4.00 4.50 1278 137 0 0 0 0 24 19 39 10 . 45 10.7 18.4 shell 4.50 5.00 1766 69 0 0 1 0 2 12 23 10 . 21 3.9 13.2 shell 5.00 5.50 2173 15 0 0 0 0 1 3 7 4 . 0 0.7 9.3 shell 5.50 6.00 2549 2 0 0 0 0 0 0 0 2 . 0 0.1 6.9 shell 6.00 6.50 2860 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 6.50 7.00 3135 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 7.00 7.50 3453 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 shell 7.50 8.00 3645 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9 shell 8.00 8.50 3979 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5 shell 8.50 9.00 4147 0 0 0 0 0 0 0 0 0 . 0 0.0 2.1 sums . . 30850 663 0 106 34 57 148 105 83 36 . 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 1 MET 6 0 4 0 0.0 -1.4 >sigma 1 2 VAL 5 0 9 0 0.0 -1.4 >sigma 1 3 LYS 7 1 9 1 11.1 -0.8 . 1 4 LEU 7 7 25 6 24.0 -0.0 . 1 5 MET 6 16 23 13 56.5 1.9 >sigma 1 6 ILE 6 10 28 7 25.0 0.0 . 1 7 ILE 6 12 45 6 13.3 -0.6 . 1 8 GLU 5 11 21 9 42.9 1.1 >sigma 1 9 GLY 3 19 21 13 61.9 2.2 >sigma 1 10 GLU 5 24 29 17 58.6 2.0 >sigma 1 11 VAL 5 24 46 17 37.0 0.7 . 1 12 VAL 5 17 36 13 36.1 0.7 . 1 13 SER 4 3 5 2 40.0 0.9 . 1 14 GLY 3 0 6 0 0.0 -1.4 >sigma 1 15 LEU 7 1 8 0 0.0 -1.4 >sigma 1 16 GLY 3 0 8 0 0.0 -1.4 >sigma 1 17 GLU 5 0 8 0 0.0 -1.4 >sigma 1 18 GLY 3 0 7 0 0.0 -1.4 >sigma 1 19 ARG 7 0 5 0 0.0 -1.4 >sigma 1 20 TYR 6 1 14 1 7.1 -1.0 >sigma 1 21 PHE 7 0 14 0 0.0 -1.4 >sigma 1 22 LEU 7 10 37 7 18.9 -0.3 . 1 23 SER 4 0 12 0 0.0 -1.4 >sigma 1 24 LEU 7 0 36 0 0.0 -1.4 >sigma 1 25 PRO 5 5 24 5 20.8 -0.2 . 1 26 PRO 5 2 36 2 5.6 -1.1 >sigma 1 27 TYR 6 6 39 4 10.3 -0.8 . 1 28 LYS 7 6 24 5 20.8 -0.2 . 1 29 GLU 5 4 18 4 22.2 -0.1 . 1 30 ILE 6 10 38 9 23.7 -0.0 . 1 31 PHE 7 16 60 13 21.7 -0.2 . 1 32 LYS 7 13 35 11 31.4 0.4 . 1 33 LYS 7 11 17 8 47.1 1.3 >sigma 1 34 ILE 6 9 54 8 14.8 -0.6 . 1 35 LEU 7 22 52 17 32.7 0.5 . 1 36 GLY 3 9 12 8 66.7 2.5 >sigma 1 37 PHE 7 20 51 15 29.4 0.3 . 1 38 GLU 5 7 27 4 14.8 -0.6 . 1 39 PRO 5 13 43 9 20.9 -0.2 . 1 40 TYR 6 13 20 7 35.0 0.6 . 1 41 GLU 5 10 19 7 36.8 0.7 . 1 42 GLY 3 11 11 5 45.5 1.2 >sigma 1 43 THR 4 13 17 9 52.9 1.7 >sigma 1 44 LEU 7 14 54 7 13.0 -0.7 . 1 45 ASN 6 13 20 9 45.0 1.2 >sigma 1 46 LEU 7 31 63 19 30.2 0.3 . 1 47 LYS 7 19 31 14 45.2 1.2 >sigma 1 48 LEU 7 23 52 13 25.0 0.0 . 1 49 ASP 4 7 9 4 44.4 1.2 >sigma 1 50 ARG 7 16 19 7 36.8 0.7 . 1 51 GLU 5 6 13 3 23.1 -0.1 . 1 52 PHE 7 14 40 8 20.0 -0.3 . 1 53 ASP 4 6 20 3 15.0 -0.6 . 1 54 ILE 6 13 64 8 12.5 -0.7 . 1 55 ASN 6 11 23 8 34.8 0.6 . 1 56 LYS 7 8 22 6 27.3 0.2 . 1 57 PHE 7 19 39 13 33.3 0.5 . 1 58 LYS 7 6 10 4 40.0 0.9 . 1 59 TYR 6 17 55 10 18.2 -0.4 . 1 60 ILE 6 15 27 7 25.9 0.1 . 1 61 GLU 5 12 25 7 28.0 0.2 . 1 62 THR 4 14 22 8 36.4 0.7 . 1 63 GLU 5 6 11 3 27.3 0.2 . 1 64 ASP 4 9 12 4 33.3 0.5 . 1 65 PHE 7 11 31 6 19.4 -0.3 . 1 66 GLU 5 13 18 6 33.3 0.5 . 1 67 PHE 7 13 43 10 23.3 -0.1 . 1 68 ASN 6 5 14 4 28.6 0.2 . 1 69 GLY 3 5 8 4 50.0 1.5 >sigma 1 70 LYS 7 15 20 9 45.0 1.2 >sigma 1 71 ARG 7 9 14 5 35.7 0.7 . 1 72 PHE 7 17 37 12 32.4 0.5 . 1 73 PHE 7 4 9 2 22.2 -0.1 . 1 74 GLY 3 12 18 5 27.8 0.2 . 1 75 VAL 5 13 35 9 25.7 0.1 . 1 76 LYS 7 13 62 9 14.5 -0.6 . 1 77 VAL 5 14 46 7 15.2 -0.5 . 1 78 LEU 7 24 53 19 35.8 0.7 . 1 79 PRO 5 9 23 6 26.1 0.1 . 1 80 ILE 6 16 58 11 19.0 -0.3 . 1 81 LYS 7 12 42 9 21.4 -0.2 . 1 82 ILE 6 14 54 9 16.7 -0.5 . 1 83 LEU 7 12 40 5 12.5 -0.7 . 1 84 ILE 6 15 54 11 20.4 -0.2 . 1 85 GLY 3 2 6 1 16.7 -0.5 . 1 86 ASN 6 3 6 1 16.7 -0.5 . 1 87 LYS 7 9 20 4 20.0 -0.3 . 1 88 LYS 7 7 17 3 17.6 -0.4 . 1 89 ILE 6 8 33 4 12.1 -0.7 . 1 90 ASP 4 8 15 5 33.3 0.5 . 1 91 GLY 3 15 25 9 36.0 0.7 . 1 92 ALA 3 19 33 14 42.4 1.1 >sigma 1 93 ILE 6 20 59 15 25.4 0.1 . 1 94 VAL 5 8 35 5 14.3 -0.6 . 1 95 VAL 5 5 28 3 10.7 -0.8 . 1 96 PRO 5 5 17 4 23.5 -0.1 . 1 97 LYS 7 5 34 5 14.7 -0.6 . 1 98 LYS 7 0 9 0 0.0 -1.4 >sigma 1 99 THR 4 0 7 0 0.0 -1.4 >sigma 1 100 TYR 6 0 9 0 0.0 -1.4 >sigma 1 101 HIS 6 0 10 0 0.0 -1.4 >sigma 1 102 SER 4 3 8 2 25.0 0.0 . 1 103 SER 4 7 12 5 41.7 1.0 >sigma 1 104 GLU 5 13 23 7 30.4 0.4 . 1 105 ILE 6 17 36 11 30.6 0.4 . 1 106 ILE 6 9 52 4 7.7 -1.0 . 1 107 GLU 5 13 19 7 36.8 0.7 . 1 108 ILE 6 15 64 9 14.1 -0.6 . 1 109 ILE 6 22 55 17 30.9 0.4 . 1 110 ALA 3 14 26 7 26.9 0.1 . 1 111 PRO 5 9 30 7 23.3 -0.1 . 1 112 MET 6 3 28 3 10.7 -0.8 . 1 113 LYS 7 3 26 1 3.8 -1.2 >sigma 1 114 LEU 7 5 56 5 8.9 -0.9 . 1 115 ARG 7 6 30 4 13.3 -0.6 . 1 116 GLU 5 7 28 6 21.4 -0.2 . 1 117 GLN 7 12 28 9 32.1 0.5 . 1 118 PHE 7 17 58 14 24.1 -0.0 . 1 119 ASN 6 10 8 6 75.0 3.0 >sigma 1 120 LEU 7 14 48 8 16.7 -0.5 . 1 121 LYS 7 9 8 5 62.5 2.2 >sigma 1 122 ASP 4 9 13 7 53.8 1.7 >sigma 1 123 GLY 3 15 12 10 83.3 3.4 >sigma 1 124 ASP 4 15 19 11 57.9 2.0 >sigma 1 125 VAL 5 11 20 9 45.0 1.2 >sigma 1 126 ILE 6 11 51 8 15.7 -0.5 . 1 127 LYS 7 15 32 10 31.3 0.4 . 1 128 ILE 6 10 52 8 15.4 -0.5 . 1 129 LEU 7 13 53 7 13.2 -0.7 . 1 130 ILE 6 13 46 9 19.6 -0.3 . 1 131 LYS 7 6 28 4 14.3 -0.6 . 1 132 GLY 3 4 7 2 28.6 0.2 . 1 133 ASP 4 1 6 0 0.0 -1.4 >sigma 1 134 LYS 7 0 9 0 0.0 -1.4 >sigma 1 135 ASP 4 0 9 0 0.0 -1.4 >sigma 1 136 GLU 5 0 4 0 0.0 -1.4 >sigma stop_ save_
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