NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
466692 | 2kq3 | 16585 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kq3 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 140 _NOE_completeness_stats.Total_atom_count 2291 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 794 _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 30.7 _NOE_completeness_stats.Constraint_unexpanded_count 1696 _NOE_completeness_stats.Constraint_count 1696 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2137 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 67 _NOE_completeness_stats.Constraint_intraresidue_count 615 _NOE_completeness_stats.Constraint_surplus_count 7 _NOE_completeness_stats.Constraint_observed_count 1007 _NOE_completeness_stats.Constraint_expected_count 2132 _NOE_completeness_stats.Constraint_matched_count 655 _NOE_completeness_stats.Constraint_unmatched_count 352 _NOE_completeness_stats.Constraint_exp_nonobs_count 1477 _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 408 651 286 43.9 1.0 . medium-range 211 421 123 29.2 -0.2 . long-range 388 1060 246 23.2 -0.7 . 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 47 17 0 0 0 4 0 11 0 2 . 0 36.2 36.2 shell 2.00 2.50 238 123 0 40 0 35 1 35 0 12 . 0 51.7 49.1 shell 2.50 3.00 367 135 0 11 0 69 2 41 0 12 . 0 36.8 42.2 shell 3.00 3.50 551 169 0 0 0 67 1 66 1 34 . 0 30.7 36.9 shell 3.50 4.00 929 211 0 0 0 58 2 103 1 47 . 0 22.7 30.7 shell 4.00 4.50 1419 222 0 0 0 0 0 163 4 55 . 0 15.6 24.7 shell 4.50 5.00 1819 75 0 0 0 0 0 22 2 51 . 0 4.1 17.7 shell 5.00 5.50 2312 35 0 0 0 0 0 1 2 32 . 0 1.5 12.8 shell 5.50 6.00 2669 18 0 0 0 0 0 0 0 18 . 0 0.7 9.7 shell 6.00 6.50 2945 1 0 0 0 0 0 1 0 0 . 0 0.0 7.6 shell 6.50 7.00 3390 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 7.00 7.50 3640 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 7.50 8.00 3919 1 0 0 0 0 0 1 0 0 . 0 0.0 4.2 shell 8.00 8.50 4270 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 shell 8.50 9.00 4428 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1 sums . . 32943 1007 0 51 0 233 6 444 10 263 . 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 ALA 3 0 2 0 0.0 -1.9 >sigma 1 2 THR 4 1 6 1 16.7 -0.9 . 1 3 SER 4 2 8 2 25.0 -0.4 . 1 4 THR 4 2 8 1 12.5 -1.2 >sigma 1 5 LYS 7 2 7 1 14.3 -1.0 >sigma 1 6 LYS 7 3 8 3 37.5 0.4 . 1 7 LEU 7 4 9 4 44.4 0.8 . 1 8 HIS 6 7 10 5 50.0 1.1 >sigma 1 9 LYS 7 10 10 6 60.0 1.8 >sigma 1 10 GLU 5 10 11 5 45.5 0.9 . 1 11 PRO 5 8 24 7 29.2 -0.1 . 1 12 ALA 3 13 25 11 44.0 0.8 . 1 13 THR 4 15 22 9 40.9 0.6 . 1 14 LEU 7 25 59 14 23.7 -0.5 . 1 15 ILE 6 24 54 18 33.3 0.1 . 1 16 LYS 7 20 26 14 53.8 1.4 >sigma 1 17 ALA 3 19 25 14 56.0 1.5 >sigma 1 18 ILE 6 29 45 19 42.2 0.7 . 1 19 ASP 4 13 19 9 47.4 1.0 . 1 20 GLY 3 18 20 11 55.0 1.5 >sigma 1 21 ASP 4 20 23 16 69.6 2.3 >sigma 1 22 THR 4 23 34 16 47.1 1.0 . 1 23 VAL 5 29 57 18 31.6 0.0 . 1 24 LYS 7 27 67 20 29.9 -0.1 . 1 25 LEU 7 23 70 13 18.6 -0.8 . 1 26 MET 6 19 37 13 35.1 0.2 . 1 27 TYR 6 24 36 13 36.1 0.3 . 1 28 LYS 7 13 13 6 46.2 0.9 . 1 29 GLY 3 11 10 7 70.0 2.4 >sigma 1 30 GLN 7 11 20 7 35.0 0.2 . 1 31 PRO 5 6 33 2 6.1 -1.6 >sigma 1 32 MET 6 14 28 12 42.9 0.7 . 1 33 THR 4 17 30 8 26.7 -0.3 . 1 34 PHE 7 39 66 29 43.9 0.8 . 1 35 ARG 7 21 54 12 22.2 -0.6 . 1 36 LEU 7 27 76 21 27.6 -0.2 . 1 37 LEU 7 26 65 13 20.0 -0.7 . 1 38 LEU 7 23 51 13 25.5 -0.4 . 1 39 VAL 5 17 46 12 26.1 -0.3 . 1 40 ASP 4 12 25 9 36.0 0.3 . 1 41 THR 4 9 17 6 35.3 0.2 . 1 42 PRO 5 0 17 0 0.0 -1.9 >sigma 1 43 GLU 5 0 7 0 0.0 -1.9 >sigma 1 44 THR 4 4 9 3 33.3 0.1 . 1 45 LYS 7 5 10 5 50.0 1.1 >sigma 1 46 HIS 6 3 9 2 22.2 -0.6 . 1 47 PRO 5 2 10 1 10.0 -1.3 >sigma 1 48 LYS 7 2 12 1 8.3 -1.4 >sigma 1 49 LYS 7 1 10 1 10.0 -1.3 >sigma 1 50 GLY 3 2 9 0 0.0 -1.9 >sigma 1 51 VAL 5 2 13 1 7.7 -1.5 >sigma 1 52 GLU 5 0 9 0 0.0 -1.9 >sigma 1 53 LYS 7 0 10 0 0.0 -1.9 >sigma 1 54 TYR 6 0 10 0 0.0 -1.9 >sigma 1 55 GLY 3 5 15 2 13.3 -1.1 >sigma 1 56 PRO 5 0 13 0 0.0 -1.9 >sigma 1 57 GLU 5 1 15 1 6.7 -1.5 >sigma 1 58 ALA 3 20 35 14 40.0 0.5 . 1 59 SER 4 9 19 2 10.5 -1.3 >sigma 1 60 ALA 3 4 18 2 11.1 -1.2 >sigma 1 61 PHE 7 29 47 19 40.4 0.6 . 1 62 THR 4 14 41 11 26.8 -0.3 . 1 63 LYS 7 13 35 10 28.6 -0.2 . 1 64 LYS 7 10 28 5 17.9 -0.8 . 1 65 MET 6 11 40 9 22.5 -0.5 . 1 66 VAL 5 29 69 18 26.1 -0.3 . 1 67 GLU 5 19 29 12 41.4 0.6 . 1 68 ASN 6 17 24 9 37.5 0.4 . 1 69 ALA 3 28 26 17 65.4 2.1 >sigma 1 70 LYS 7 5 7 4 57.1 1.6 >sigma 1 71 LYS 7 13 24 9 37.5 0.4 . 1 72 ILE 6 40 66 23 34.8 0.2 . 1 73 GLU 5 17 34 11 32.4 0.1 . 1 74 VAL 5 33 44 18 40.9 0.6 . 1 75 GLU 5 16 24 10 41.7 0.6 . 1 76 PHE 7 29 42 16 38.1 0.4 . 1 77 ASP 4 19 31 10 32.3 0.1 . 1 78 LYS 7 12 35 8 22.9 -0.5 . 1 79 GLY 3 13 16 7 43.8 0.8 . 1 80 GLN 7 11 17 9 52.9 1.3 >sigma 1 81 ARG 7 16 36 9 25.0 -0.4 . 1 82 THR 4 24 28 17 60.7 1.8 >sigma 1 83 ASP 4 12 30 8 26.7 -0.3 . 1 84 LYS 7 8 18 4 22.2 -0.6 . 1 85 TYR 6 15 23 11 47.8 1.0 >sigma 1 86 GLY 3 11 17 9 52.9 1.3 >sigma 1 87 ARG 7 19 46 11 23.9 -0.5 . 1 88 GLY 3 23 22 10 45.5 0.9 . 1 89 LEU 7 28 64 14 21.9 -0.6 . 1 90 ALA 3 19 37 14 37.8 0.4 . 1 91 TYR 6 21 62 17 27.4 -0.2 . 1 92 ILE 6 42 70 24 34.3 0.2 . 1 93 TYR 6 34 54 18 33.3 0.1 . 1 94 ALA 3 27 40 20 50.0 1.1 >sigma 1 95 ASP 4 14 15 9 60.0 1.8 >sigma 1 96 GLY 3 11 13 6 46.2 0.9 . 1 97 LYS 7 16 13 10 76.9 2.8 >sigma 1 98 MET 6 14 36 11 30.6 -0.0 . 1 99 VAL 5 17 58 12 20.7 -0.7 . 1 100 ASN 6 22 62 19 30.6 -0.0 . 1 101 GLU 5 15 35 13 37.1 0.4 . 1 102 ALA 3 14 26 8 30.8 -0.0 . 1 103 LEU 7 27 75 18 24.0 -0.4 . 1 104 VAL 5 26 58 18 31.0 -0.0 . 1 105 ARG 7 16 41 12 29.3 -0.1 . 1 106 GLN 7 24 51 18 35.3 0.2 . 1 107 GLY 3 12 25 6 24.0 -0.4 . 1 108 LEU 7 35 65 27 41.5 0.6 . 1 109 ALA 3 13 35 10 28.6 -0.2 . 1 110 LYS 7 8 36 6 16.7 -0.9 . 1 111 VAL 5 11 47 6 12.8 -1.1 >sigma 1 112 ALA 3 13 17 7 41.2 0.6 . 1 113 TYR 6 11 11 6 54.5 1.4 >sigma 1 114 VAL 5 21 22 9 40.9 0.6 . 1 115 TYR 6 10 14 6 42.9 0.7 . 1 116 LYS 7 12 21 8 38.1 0.4 . 1 117 PRO 5 3 17 3 17.6 -0.8 . 1 118 ASN 6 14 34 10 29.4 -0.1 . 1 119 ASN 6 16 27 10 37.0 0.4 . 1 120 THR 4 7 27 5 18.5 -0.8 . 1 121 HIS 6 19 27 13 48.1 1.0 >sigma 1 122 GLU 5 13 38 10 26.3 -0.3 . 1 123 GLN 7 8 20 7 35.0 0.2 . 1 124 LEU 7 13 38 8 21.1 -0.6 . 1 125 LEU 7 20 71 12 16.9 -0.9 . 1 126 ARG 7 10 32 7 21.9 -0.6 . 1 127 LYS 7 7 22 6 27.3 -0.2 . 1 128 SER 4 12 25 9 36.0 0.3 . 1 129 GLU 5 14 47 11 23.4 -0.5 . 1 130 ALA 3 10 20 8 40.0 0.5 . 1 131 GLN 7 13 16 10 62.5 1.9 >sigma 1 132 ALA 3 13 30 6 20.0 -0.7 . 1 133 LYS 7 18 46 13 28.3 -0.2 . 1 134 LYS 7 8 17 7 41.2 0.6 . 1 135 GLU 5 13 23 7 30.4 -0.1 . 1 136 LYS 7 12 24 6 25.0 -0.4 . 1 137 LEU 7 11 44 7 15.9 -0.9 . 1 138 ASN 6 4 27 4 14.8 -1.0 >sigma 1 139 ILE 6 4 20 1 5.0 -1.6 >sigma 1 140 TRP 10 17 64 9 14.1 -1.1 >sigma stop_ save_
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