NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
476810 | 2koq | 16526 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2koq save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 82 _NOE_completeness_stats.Total_atom_count 1294 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 414 _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 69.9 _NOE_completeness_stats.Constraint_unexpanded_count 2942 _NOE_completeness_stats.Constraint_count 4339 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1715 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 5 _NOE_completeness_stats.Constraint_intraresidue_count 632 _NOE_completeness_stats.Constraint_surplus_count 642 _NOE_completeness_stats.Constraint_observed_count 3060 _NOE_completeness_stats.Constraint_expected_count 1371 _NOE_completeness_stats.Constraint_matched_count 958 _NOE_completeness_stats.Constraint_unmatched_count 2102 _NOE_completeness_stats.Constraint_exp_nonobs_count 413 _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 845 431 353 81.9 0.8 . medium-range 1031 384 276 71.9 0.1 . long-range 1184 556 329 59.2 -0.9 . 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 33 23 4 14 4 0 0 1 0 0 . 0 69.7 69.7 shell 2.00 2.50 172 138 2 39 51 23 8 7 3 1 . 4 80.2 78.5 shell 2.50 3.00 256 187 0 8 57 46 28 27 7 3 . 11 73.0 75.5 shell 3.00 3.50 335 238 1 3 21 26 48 52 29 15 . 43 71.0 73.6 shell 3.50 4.00 575 372 2 12 16 24 35 60 58 42 . 123 64.7 69.9 shell 4.00 4.50 838 433 2 5 12 15 16 41 35 32 . 275 51.7 63.0 shell 4.50 5.00 1169 470 1 5 9 11 17 20 26 38 . 343 40.2 55.1 shell 5.00 5.50 1318 375 0 0 6 8 14 19 25 22 . 281 28.5 47.6 shell 5.50 6.00 1536 288 0 2 4 3 8 9 15 14 . 233 18.8 40.5 shell 6.00 6.50 1597 198 0 0 3 3 4 10 9 13 . 156 12.4 34.8 shell 6.50 7.00 1748 117 0 0 1 1 2 4 10 10 . 89 6.7 29.6 shell 7.00 7.50 1876 76 0 0 0 0 1 2 5 9 . 59 4.1 25.5 shell 7.50 8.00 2033 67 0 0 1 2 0 2 3 3 . 56 3.3 22.1 shell 8.00 8.50 2120 36 0 0 0 0 1 0 1 0 . 34 1.7 19.3 shell 8.50 9.00 2197 13 0 0 0 0 0 0 0 0 . 13 0.6 17.0 sums . . 17803 3031 12 88 185 162 182 254 226 202 . 1,720 . . 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 17 10 7 70.0 -0.2 . 1 2 ALA 3 50 21 17 81.0 0.7 . 1 3 THR 4 52 19 16 84.2 0.9 . 1 4 GLN 7 103 36 28 77.8 0.4 . 1 5 GLU 5 53 20 12 60.0 -0.9 . 1 6 GLU 5 57 25 22 88.0 1.2 >sigma 1 7 ILE 6 196 77 57 74.0 0.1 . 1 8 VAL 5 137 52 29 55.8 -1.2 >sigma 1 9 ALA 3 71 19 18 94.7 1.7 >sigma 1 10 GLY 3 67 21 15 71.4 -0.0 . 1 11 LEU 7 178 65 41 63.1 -0.7 . 1 12 ALA 3 83 34 27 79.4 0.6 . 1 13 GLU 5 69 26 19 73.1 0.1 . 1 14 ILE 6 145 58 45 77.6 0.4 . 1 15 VAL 5 119 58 35 60.3 -0.9 . 1 16 ASN 6 111 31 28 90.3 1.4 >sigma 1 17 GLU 5 63 16 15 93.8 1.6 >sigma 1 18 ILE 6 95 53 42 79.2 0.5 . 1 19 ALA 3 57 33 21 63.6 -0.6 . 1 20 GLY 3 28 11 10 90.9 1.4 >sigma 1 21 ILE 6 77 46 25 54.3 -1.3 >sigma 1 22 PRO 5 50 28 24 85.7 1.0 >sigma 1 23 VAL 5 68 35 25 71.4 -0.0 . 1 24 GLU 5 42 17 14 82.4 0.8 . 1 25 ASP 4 54 27 20 74.1 0.2 . 1 26 VAL 5 116 55 30 54.5 -1.3 >sigma 1 27 LYS 7 74 29 16 55.2 -1.3 >sigma 1 28 LEU 7 106 40 26 65.0 -0.5 . 1 29 ASP 4 50 13 10 76.9 0.4 . 1 30 LYS 7 100 61 28 45.9 -2.0 >sigma 1 31 SER 4 58 25 21 84.0 0.9 . 1 32 PHE 7 134 58 50 86.2 1.1 >sigma 1 33 THR 4 45 28 15 53.6 -1.4 >sigma 1 34 ASP 4 28 15 10 66.7 -0.4 . 1 35 ASP 4 55 24 18 75.0 0.2 . 1 36 LEU 7 98 71 32 45.1 -2.0 >sigma 1 37 ASP 4 34 14 9 64.3 -0.6 . 1 38 VAL 5 73 50 23 46.0 -2.0 >sigma 1 39 ASP 4 41 22 16 72.7 0.1 . 1 40 SER 4 32 15 9 60.0 -0.9 . 1 41 LEU 7 35 18 11 61.1 -0.8 . 1 42 SER 4 57 27 22 81.5 0.7 . 1 43 MET 6 75 46 28 60.9 -0.8 . 1 44 VAL 5 51 33 20 60.6 -0.9 . 1 45 GLU 5 76 33 32 97.0 1.9 >sigma 1 46 VAL 5 98 57 37 64.9 -0.5 . 1 47 VAL 5 79 46 22 47.8 -1.8 >sigma 1 48 VAL 5 56 26 19 73.1 0.1 . 1 49 ALA 3 72 28 20 71.4 -0.0 . 1 50 ALA 3 104 38 29 76.3 0.3 . 1 51 GLU 5 108 36 29 80.6 0.6 . 1 52 GLU 5 51 18 12 66.7 -0.4 . 1 53 ARG 7 79 38 24 63.2 -0.7 . 1 54 PHE 7 139 67 51 76.1 0.3 . 1 55 ASP 4 38 12 8 66.7 -0.4 . 1 56 VAL 5 88 43 28 65.1 -0.5 . 1 57 LYS 7 37 19 12 63.2 -0.7 . 1 58 ILE 6 114 57 31 54.4 -1.3 >sigma 1 59 PRO 5 49 23 16 69.6 -0.2 . 1 60 ASP 4 34 19 9 47.4 -1.9 >sigma 1 61 ASP 4 27 19 11 57.9 -1.1 >sigma 1 62 ASP 4 45 21 17 81.0 0.7 . 1 63 VAL 5 80 43 24 55.8 -1.2 >sigma 1 64 LYS 7 61 16 14 87.5 1.2 >sigma 1 65 ASN 6 45 13 12 92.3 1.5 >sigma 1 66 LEU 7 108 56 37 66.1 -0.5 . 1 67 LYS 7 45 14 11 78.6 0.5 . 1 68 THR 4 69 36 28 77.8 0.4 . 1 69 VAL 5 113 66 39 59.1 -1.0 . 1 70 GLY 3 68 27 25 92.6 1.6 >sigma 1 71 ASP 4 54 24 19 79.2 0.5 . 1 72 ALA 3 78 36 29 80.6 0.6 . 1 73 THR 4 119 48 43 89.6 1.3 >sigma 1 74 LYS 7 56 20 16 80.0 0.6 . 1 75 TYR 6 99 45 41 91.1 1.4 >sigma 1 76 ILE 6 174 76 56 73.7 0.1 . 1 77 LEU 7 100 53 34 64.2 -0.6 . 1 78 ASP 4 55 14 12 85.7 1.0 >sigma 1 79 HIS 6 55 20 18 90.0 1.4 >sigma 1 80 GLN 7 123 43 38 88.4 1.2 >sigma 1 81 ALA 3 20 10 7 70.0 -0.2 . stop_ save_
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