NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
580290 | 2mqe | 25030 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mqe save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 30 _NOE_completeness_stats.Residue_count 146 _NOE_completeness_stats.Total_atom_count 2212 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 774 _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 38.4 _NOE_completeness_stats.Constraint_unexpanded_count 1709 _NOE_completeness_stats.Constraint_count 1709 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1919 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 100 _NOE_completeness_stats.Constraint_intraresidue_count 300 _NOE_completeness_stats.Constraint_surplus_count 36 _NOE_completeness_stats.Constraint_observed_count 1273 _NOE_completeness_stats.Constraint_expected_count 1893 _NOE_completeness_stats.Constraint_matched_count 727 _NOE_completeness_stats.Constraint_unmatched_count 546 _NOE_completeness_stats.Constraint_exp_nonobs_count 1166 _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 456 623 295 47.4 1.0 >sigma medium-range 328 459 157 34.2 -0.5 . long-range 489 811 275 33.9 -0.5 . 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 13 9 1 0 6 2 0 0 0 0 . 0 69.2 69.2 shell 2.00 2.50 203 123 5 7 49 33 12 9 4 4 . 0 60.6 61.1 shell 2.50 3.00 362 196 5 10 36 68 38 20 8 11 . 0 54.1 56.7 shell 3.00 3.50 488 177 0 2 23 53 46 27 15 11 . 0 36.3 47.4 shell 3.50 4.00 827 222 0 0 6 42 68 42 32 32 . 0 26.8 38.4 shell 4.00 4.50 1326 224 0 0 0 9 43 67 45 60 . 0 16.9 29.5 shell 4.50 5.00 1783 175 0 0 0 0 12 41 50 71 . 1 9.8 22.5 shell 5.00 5.50 2181 103 0 0 0 0 0 8 47 48 . 0 4.7 17.1 shell 5.50 6.00 2515 40 0 0 0 0 0 0 14 26 . 0 1.6 13.1 shell 6.00 6.50 2802 3 0 0 0 0 0 0 2 1 . 0 0.1 10.2 shell 6.50 7.00 3051 1 0 0 0 0 0 0 0 1 . 0 0.0 8.2 shell 7.00 7.50 3258 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8 shell 7.50 8.00 3594 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 8.00 8.50 3807 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.50 9.00 4094 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 sums . . 30304 1273 11 19 120 207 219 214 217 265 . 1 . . 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 -2.0 >sigma 1 2 PRO 5 0 6 0 0.0 -2.0 >sigma 1 3 ALA 3 0 7 0 0.0 -2.0 >sigma 1 4 PRO 5 0 7 0 0.0 -2.0 >sigma 1 5 ALA 3 0 7 0 0.0 -2.0 >sigma 1 6 PRO 5 0 6 0 0.0 -2.0 >sigma 1 7 ALA 3 0 6 0 0.0 -2.0 >sigma 1 8 PRO 5 0 7 0 0.0 -2.0 >sigma 1 9 GLU 5 2 10 2 20.0 -0.9 . 1 10 VAL 5 17 27 11 40.7 0.2 . 1 11 GLN 7 16 9 5 55.6 1.0 >sigma 1 12 THR 4 19 19 10 52.6 0.9 . 1 13 LYS 7 28 31 20 64.5 1.5 >sigma 1 14 HIS 6 13 15 8 53.3 0.9 . 1 15 PHE 7 54 51 31 60.8 1.3 >sigma 1 16 THR 4 18 8 7 87.5 2.8 >sigma 1 17 LEU 7 45 47 16 34.0 -0.2 . 1 18 LYS 7 18 27 11 40.7 0.2 . 1 19 SER 4 17 30 10 33.3 -0.2 . 1 20 ASP 4 11 19 8 42.1 0.3 . 1 21 VAL 5 12 32 9 28.1 -0.5 . 1 22 LEU 7 62 68 29 42.6 0.3 . 1 23 PHE 7 45 61 22 36.1 -0.0 . 1 24 ASN 6 2 12 0 0.0 -2.0 >sigma 1 25 PHE 7 3 10 2 20.0 -0.9 . 1 26 ASN 6 8 13 6 46.2 0.5 . 1 27 LYS 7 9 14 7 50.0 0.7 . 1 28 ALA 3 16 32 12 37.5 0.0 . 1 29 THR 4 9 17 7 41.2 0.2 . 1 30 LEU 7 47 55 26 47.3 0.6 . 1 31 LYS 7 13 19 7 36.8 0.0 . 1 32 PRO 5 7 16 3 18.8 -1.0 . 1 33 GLU 5 11 18 6 33.3 -0.2 . 1 34 GLY 3 21 25 9 36.0 -0.0 . 1 35 GLN 7 20 32 11 34.4 -0.1 . 1 36 ALA 3 15 16 7 43.8 0.4 . 1 37 ALA 3 23 22 11 50.0 0.7 . 1 38 LEU 7 38 58 23 39.7 0.2 . 1 39 ASP 4 23 26 14 53.8 0.9 . 1 40 GLN 7 22 19 10 52.6 0.9 . 1 41 LEU 7 39 54 24 44.4 0.4 . 1 42 TYR 6 52 52 28 53.8 0.9 . 1 43 SER 4 16 16 9 56.3 1.1 >sigma 1 44 GLN 7 27 36 14 38.9 0.1 . 1 45 LEU 7 43 72 26 36.1 -0.0 . 1 46 SER 4 19 18 8 44.4 0.4 . 1 47 ASN 6 9 11 6 54.5 1.0 . 1 48 LEU 7 27 57 18 31.6 -0.3 . 1 49 ASP 4 16 20 6 30.0 -0.4 . 1 50 PRO 5 8 15 4 26.7 -0.6 . 1 51 LYS 7 12 14 5 35.7 -0.1 . 1 52 ASP 4 10 22 5 22.7 -0.8 . 1 53 GLY 3 17 22 8 36.4 -0.0 . 1 54 SER 4 18 25 12 48.0 0.6 . 1 55 VAL 5 27 53 16 30.2 -0.4 . 1 56 VAL 5 20 35 13 37.1 0.0 . 1 57 VAL 5 28 54 22 40.7 0.2 . 1 58 LEU 7 32 49 17 34.7 -0.1 . 1 59 GLY 3 15 26 10 38.5 0.1 . 1 60 TYR 6 29 38 19 50.0 0.7 . 1 61 THR 4 22 29 11 37.9 0.1 . 1 62 ASP 4 6 18 2 11.1 -1.4 >sigma 1 63 ARG 7 5 20 3 15.0 -1.2 >sigma 1 64 ILE 6 19 23 11 47.8 0.6 . 1 65 GLY 3 7 10 4 40.0 0.2 . 1 66 SER 4 13 18 6 33.3 -0.2 . 1 67 ASP 4 7 9 2 22.2 -0.8 . 1 68 ALA 3 2 14 2 14.3 -1.2 >sigma 1 69 TYR 6 19 33 12 36.4 -0.0 . 1 70 ASN 6 7 20 4 20.0 -0.9 . 1 71 GLN 7 8 18 3 16.7 -1.1 >sigma 1 72 GLY 3 3 13 2 15.4 -1.2 >sigma 1 73 LEU 7 12 33 8 24.2 -0.7 . 1 74 SER 4 11 30 6 20.0 -0.9 . 1 75 GLU 5 16 21 10 47.6 0.6 . 1 76 ARG 7 16 26 11 42.3 0.3 . 1 77 ARG 7 18 54 11 20.4 -0.9 . 1 78 ALA 3 21 31 15 48.4 0.6 . 1 79 GLN 7 21 30 16 53.3 0.9 . 1 80 SER 4 26 24 12 50.0 0.7 . 1 81 VAL 5 40 56 22 39.3 0.1 . 1 82 VAL 5 32 61 20 32.8 -0.2 . 1 83 ASP 4 23 20 11 55.0 1.0 . 1 84 TYR 6 34 44 22 50.0 0.7 . 1 85 LEU 7 38 61 22 36.1 -0.0 . 1 86 ILE 6 31 47 21 44.7 0.4 . 1 87 SER 4 10 10 7 70.0 1.8 >sigma 1 88 LYS 7 22 46 15 32.6 -0.2 . 1 89 GLY 3 10 9 4 44.4 0.4 . 1 90 ILE 6 27 50 12 24.0 -0.7 . 1 91 PRO 5 15 23 8 34.8 -0.1 . 1 92 ALA 3 20 24 13 54.2 0.9 . 1 93 ASP 4 15 13 11 84.6 2.6 >sigma 1 94 LYS 7 25 61 14 23.0 -0.8 . 1 95 ILE 6 27 64 16 25.0 -0.6 . 1 96 SER 4 15 20 7 35.0 -0.1 . 1 97 ALA 3 26 25 18 72.0 1.9 >sigma 1 98 ARG 7 29 23 14 60.9 1.3 >sigma 1 99 GLY 3 16 21 8 38.1 0.1 . 1 100 MET 6 16 30 8 26.7 -0.6 . 1 101 GLY 3 13 20 6 30.0 -0.4 . 1 102 GLU 5 5 10 1 10.0 -1.5 >sigma 1 103 SER 4 7 12 3 25.0 -0.6 . 1 104 ASN 6 9 7 2 28.6 -0.4 . 1 105 PRO 5 9 14 4 28.6 -0.4 . 1 106 VAL 5 18 19 11 57.9 1.2 >sigma 1 107 THR 4 23 35 17 48.6 0.6 . 1 108 GLY 3 7 10 5 50.0 0.7 . 1 109 ASN 6 6 13 5 38.5 0.1 . 1 110 THR 4 8 15 5 33.3 -0.2 . 1 111 CYS 4 11 22 5 22.7 -0.8 . 1 112 ASP 4 2 10 1 10.0 -1.5 >sigma 1 113 ASN 6 0 8 0 0.0 -2.0 >sigma 1 114 VAL 5 7 33 5 15.2 -1.2 >sigma 1 115 LYS 7 6 8 3 37.5 0.0 . 1 116 GLN 7 22 20 11 55.0 1.0 . 1 117 ARG 7 13 22 9 40.9 0.2 . 1 118 ALA 3 20 21 9 42.9 0.3 . 1 119 ALA 3 26 24 15 62.5 1.4 >sigma 1 120 LEU 7 25 43 16 37.2 0.0 . 1 121 ILE 6 22 31 17 54.8 1.0 . 1 122 ASP 4 26 17 14 82.4 2.5 >sigma 1 123 CYS 4 16 21 6 28.6 -0.4 . 1 124 LEU 7 29 43 13 30.2 -0.4 . 1 125 ALA 3 11 17 5 29.4 -0.4 . 1 126 PRO 5 13 19 9 47.4 0.6 . 1 127 ASP 4 11 21 6 28.6 -0.4 . 1 128 ARG 7 11 22 4 18.2 -1.0 >sigma 1 129 ARG 7 20 25 8 32.0 -0.3 . 1 130 VAL 5 25 48 16 33.3 -0.2 . 1 131 GLU 5 29 30 17 56.7 1.1 >sigma 1 132 ILE 6 38 56 25 44.6 0.4 . 1 133 GLU 5 20 29 14 48.3 0.6 . 1 134 VAL 5 38 54 26 48.1 0.6 . 1 135 LYS 7 37 46 20 43.5 0.4 . 1 136 GLY 3 16 23 7 30.4 -0.3 . 1 137 ILE 6 36 64 25 39.1 0.1 . 1 138 LYS 7 15 16 9 56.3 1.1 >sigma 1 139 ASP 4 11 8 7 87.5 2.8 >sigma 1 140 VAL 5 7 8 5 62.5 1.4 >sigma 1 141 VAL 5 8 9 5 55.6 1.0 >sigma 1 142 THR 4 6 7 4 57.1 1.1 >sigma 1 143 GLN 7 2 7 1 14.3 -1.2 >sigma 1 144 PRO 5 2 8 2 25.0 -0.6 . 1 145 GLN 7 2 9 2 22.2 -0.8 . 1 146 ALA 3 0 5 0 0.0 -2.0 >sigma stop_ save_
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