NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
577053 | 2mk5 | 19752 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mk5 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 131 _NOE_completeness_stats.Total_atom_count 1957 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 685 _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 69.5 _NOE_completeness_stats.Constraint_unexpanded_count 3461 _NOE_completeness_stats.Constraint_count 4635 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1849 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 82 _NOE_completeness_stats.Constraint_intraresidue_count 872 _NOE_completeness_stats.Constraint_surplus_count 669 _NOE_completeness_stats.Constraint_observed_count 3012 _NOE_completeness_stats.Constraint_expected_count 1490 _NOE_completeness_stats.Constraint_matched_count 1036 _NOE_completeness_stats.Constraint_unmatched_count 1976 _NOE_completeness_stats.Constraint_exp_nonobs_count 454 _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 847 470 345 73.4 0.5 . medium-range 493 166 122 73.5 0.5 . long-range 1672 854 569 66.6 -1.0 >sigma 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 11 8 0 0 0 4 0 4 0 0 . 0 72.7 72.7 shell 2.00 2.50 188 165 0 18 0 70 0 63 0 12 . 2 87.8 86.9 shell 2.50 3.00 237 183 0 2 0 47 0 84 0 43 . 7 77.2 81.7 shell 3.00 3.50 398 287 0 4 0 31 0 158 0 81 . 13 72.1 77.1 shell 3.50 4.00 656 393 0 1 0 10 0 183 0 164 . 35 59.9 69.5 shell 4.00 4.50 1066 513 0 1 0 10 0 156 0 266 . 80 48.1 60.6 shell 4.50 5.00 1415 480 0 1 0 5 0 81 0 280 . 113 33.9 51.1 shell 5.00 5.50 1686 405 0 1 0 1 0 47 0 200 . 156 24.0 43.0 shell 5.50 6.00 1966 266 0 0 0 1 0 27 0 89 . 149 13.5 35.4 shell 6.00 6.50 2119 158 0 0 0 1 0 13 0 72 . 72 7.5 29.3 shell 6.50 7.00 2348 82 0 0 0 0 0 5 0 36 . 41 3.5 24.3 shell 7.00 7.50 2559 58 0 0 0 1 0 4 0 21 . 32 2.3 20.5 shell 7.50 8.00 2825 12 0 0 0 1 0 0 0 2 . 9 0.4 17.2 shell 8.00 8.50 2945 2 0 0 0 0 0 0 0 0 . 2 0.1 14.8 shell 8.50 9.00 3131 0 0 0 0 0 0 0 0 0 . 0 0.0 12.8 sums . . 23550 3012 0 28 0 182 0 825 0 1,266 . 711 . . 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 SER 4 0 3 0 0.0 -2.8 >sigma 1 2 ASN 6 0 7 0 0.0 -2.8 >sigma 1 3 ALA 3 1 7 1 14.3 -2.2 >sigma 1 4 LYS 7 1 8 1 12.5 -2.3 >sigma 1 5 ASN 6 6 7 1 14.3 -2.2 >sigma 1 6 TYR 6 7 6 3 50.0 -0.7 . 1 7 MET 6 7 8 3 37.5 -1.2 >sigma 1 8 ASP 4 7 7 4 57.1 -0.4 . 1 9 LYS 7 9 6 4 66.7 0.1 . 1 10 GLY 3 7 6 2 33.3 -1.4 >sigma 1 11 THR 4 6 7 3 42.9 -1.0 . 1 12 SER 4 3 8 2 25.0 -1.7 >sigma 1 13 SER 4 3 8 0 0.0 -2.8 >sigma 1 14 SER 4 6 8 3 37.5 -1.2 >sigma 1 15 THR 4 9 8 5 62.5 -0.1 . 1 16 VAL 5 9 9 6 66.7 0.1 . 1 17 VAL 5 9 10 8 80.0 0.6 . 1 18 LYS 7 9 10 6 60.0 -0.2 . 1 19 ASP 4 9 8 4 50.0 -0.7 . 1 20 GLY 3 7 6 3 50.0 -0.7 . 1 21 LYS 7 5 7 2 28.6 -1.6 >sigma 1 22 THR 4 3 8 1 12.5 -2.3 >sigma 1 23 SER 4 0 8 0 0.0 -2.8 >sigma 1 24 SER 4 4 8 1 12.5 -2.3 >sigma 1 25 ALA 3 4 7 1 14.3 -2.2 >sigma 1 26 SER 4 4 7 2 28.6 -1.6 >sigma 1 27 THR 4 9 10 6 60.0 -0.2 . 1 28 PRO 5 19 14 9 64.3 -0.0 . 1 29 ALA 3 16 8 6 75.0 0.4 . 1 30 THR 4 7 7 6 85.7 0.9 . 1 31 ARG 7 17 10 7 70.0 0.2 . 1 32 PRO 5 19 13 8 61.5 -0.2 . 1 33 VAL 5 19 7 6 85.7 0.9 . 1 34 THR 4 20 14 9 64.3 -0.0 . 1 35 GLY 3 8 8 3 37.5 -1.2 >sigma 1 36 SER 4 8 11 3 27.3 -1.6 >sigma 1 37 TRP 10 125 66 47 71.2 0.3 . 1 38 LYS 7 45 14 13 92.9 1.2 >sigma 1 39 LYS 7 78 27 21 77.8 0.5 . 1 40 ASN 6 59 25 22 88.0 1.0 . 1 41 GLN 7 22 9 6 66.7 0.1 . 1 42 TYR 6 56 33 20 60.6 -0.2 . 1 43 GLY 3 40 13 12 92.3 1.2 >sigma 1 44 THR 4 90 37 28 75.7 0.4 . 1 45 TRP 10 140 48 39 81.3 0.7 . 1 46 TYR 6 101 41 31 75.6 0.4 . 1 47 LYS 7 56 54 25 46.3 -0.8 . 1 48 PRO 5 15 13 6 46.2 -0.8 . 1 49 GLU 5 44 27 12 44.4 -0.9 . 1 50 ASN 6 47 12 11 91.7 1.1 >sigma 1 51 ALA 3 52 14 12 85.7 0.9 . 1 52 THR 4 61 27 21 77.8 0.5 . 1 53 PHE 7 96 64 30 46.9 -0.8 . 1 54 VAL 5 72 31 26 83.9 0.8 . 1 55 ASN 6 74 47 37 78.7 0.6 . 1 56 GLY 3 27 12 7 58.3 -0.3 . 1 57 ASN 6 20 8 6 75.0 0.4 . 1 58 GLN 7 33 19 10 52.6 -0.5 . 1 59 PRO 5 41 25 21 84.0 0.8 . 1 60 ILE 6 86 54 37 68.5 0.1 . 1 61 VAL 5 43 23 12 52.2 -0.6 . 1 62 THR 4 66 37 29 78.4 0.6 . 1 63 ARG 7 89 52 28 53.8 -0.5 . 1 64 ILE 6 93 43 32 74.4 0.4 . 1 65 GLY 3 45 14 13 92.9 1.2 >sigma 1 66 SER 4 51 23 17 73.9 0.4 . 1 67 PRO 5 62 41 26 63.4 -0.1 . 1 68 PHE 7 70 39 24 61.5 -0.2 . 1 69 LEU 7 66 23 17 73.9 0.4 . 1 70 ASN 6 25 8 7 87.5 1.0 . 1 71 ALA 3 49 30 22 73.3 0.3 . 1 72 PRO 5 28 19 13 68.4 0.1 . 1 73 VAL 5 37 22 11 50.0 -0.7 . 1 74 GLY 3 25 10 8 80.0 0.6 . 1 75 GLY 3 38 15 13 86.7 0.9 . 1 76 ASN 6 46 15 9 60.0 -0.2 . 1 77 LEU 7 98 54 32 59.3 -0.3 . 1 78 PRO 5 41 16 13 81.3 0.7 . 1 79 ALA 3 52 22 19 86.4 0.9 . 1 80 GLY 3 27 10 8 80.0 0.6 . 1 81 ALA 3 55 22 20 90.9 1.1 >sigma 1 82 THR 4 51 15 11 73.3 0.3 . 1 83 ILE 6 91 44 28 63.6 -0.1 . 1 84 VAL 5 51 23 17 73.9 0.4 . 1 85 TYR 6 117 58 51 87.9 1.0 . 1 86 ASP 4 54 15 14 93.3 1.2 >sigma 1 87 GLU 5 63 27 18 66.7 0.1 . 1 88 VAL 5 92 47 26 55.3 -0.4 . 1 89 CYS 4 70 29 19 65.5 0.0 . 1 90 ILE 6 123 55 43 78.2 0.6 . 1 91 GLN 7 87 43 31 72.1 0.3 . 1 92 ALA 3 30 8 7 87.5 1.0 . 1 93 GLY 3 25 10 6 60.0 -0.2 . 1 94 HIS 6 66 36 23 63.9 -0.1 . 1 95 ILE 6 99 51 35 68.6 0.1 . 1 96 TRP 10 164 70 55 78.6 0.6 . 1 97 ILE 6 141 62 53 85.5 0.9 . 1 98 GLY 3 46 20 14 70.0 0.2 . 1 99 TYR 6 100 49 43 87.8 1.0 . 1 100 ASN 6 31 12 12 100.0 1.5 >sigma 1 101 ALA 3 47 26 23 88.5 1.0 >sigma 1 102 TYR 6 22 10 8 80.0 0.6 . 1 103 ASN 6 25 12 8 66.7 0.1 . 1 104 GLY 3 21 9 9 100.0 1.5 >sigma 1 105 ASN 6 44 22 21 95.5 1.3 >sigma 1 106 ARG 7 41 24 16 66.7 0.1 . 1 107 VAL 5 82 41 31 75.6 0.4 . 1 108 TYR 6 103 53 37 69.8 0.2 . 1 109 CYS 4 82 37 33 89.2 1.0 >sigma 1 110 PRO 5 73 38 28 73.7 0.4 . 1 111 VAL 5 107 55 40 72.7 0.3 . 1 112 ARG 7 81 57 33 57.9 -0.3 . 1 113 THR 4 48 24 15 62.5 -0.1 . 1 114 CYS 4 45 21 14 66.7 0.1 . 1 115 GLN 7 40 15 12 80.0 0.6 . 1 116 GLY 3 44 11 9 81.8 0.7 . 1 117 VAL 5 47 12 12 100.0 1.5 >sigma 1 118 PRO 5 87 35 32 91.4 1.1 >sigma 1 119 PRO 5 42 14 11 78.6 0.6 . 1 120 ASN 6 27 8 7 87.5 1.0 . 1 121 HIS 6 52 17 12 70.6 0.2 . 1 122 ILE 6 47 16 12 75.0 0.4 . 1 123 PRO 5 31 17 11 64.7 -0.0 . 1 124 GLY 3 40 16 11 68.8 0.2 . 1 125 VAL 5 36 15 12 80.0 0.6 . 1 126 ALA 3 47 22 16 72.7 0.3 . 1 127 TRP 10 85 32 22 68.8 0.2 . 1 128 GLY 3 31 19 10 52.6 -0.5 . 1 129 VAL 5 42 21 15 71.4 0.3 . 1 130 PHE 7 85 39 28 71.8 0.3 . 1 131 LYS 7 56 16 16 100.0 1.5 >sigma stop_ save_
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