NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
619642 | 5kqc | 30131 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5kqc save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 146 _NOE_completeness_stats.Total_atom_count 2259 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 793 _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 60.7 _NOE_completeness_stats.Constraint_unexpanded_count 2836 _NOE_completeness_stats.Constraint_count 2836 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2264 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 27 _NOE_completeness_stats.Constraint_intraresidue_count 535 _NOE_completeness_stats.Constraint_surplus_count 223 _NOE_completeness_stats.Constraint_observed_count 2051 _NOE_completeness_stats.Constraint_expected_count 2057 _NOE_completeness_stats.Constraint_matched_count 1248 _NOE_completeness_stats.Constraint_unmatched_count 803 _NOE_completeness_stats.Constraint_exp_nonobs_count 809 _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 582 551 335 60.8 -0.3 . medium-range 330 287 191 66.6 1.0 >sigma long-range 1139 1219 722 59.2 -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 4 1 0 1 0 0 0 0 0 0 . 0 25.0 25.0 shell 2.00 2.50 280 221 1 61 103 41 12 3 0 0 . 0 78.9 78.2 shell 2.50 3.00 382 281 0 10 98 95 65 9 4 0 . 0 73.6 75.5 shell 3.00 3.50 534 335 0 1 25 130 129 45 5 0 . 0 62.7 69.8 shell 3.50 4.00 857 410 0 2 5 93 193 97 19 1 . 0 47.8 60.7 shell 4.00 4.50 1335 410 0 0 1 6 160 186 50 7 . 0 30.7 48.9 shell 4.50 5.00 1857 270 0 0 0 1 17 127 103 22 . 0 14.5 36.7 shell 5.00 5.50 2159 100 0 0 0 0 1 5 48 46 . 0 4.6 27.4 shell 5.50 6.00 2493 23 0 0 0 0 0 1 6 16 . 0 0.9 20.7 shell 6.00 6.50 2869 0 0 0 0 0 0 0 0 0 . 0 0.0 16.1 shell 6.50 7.00 3168 0 0 0 0 0 0 0 0 0 . 0 0.0 12.9 shell 7.00 7.50 3532 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5 shell 7.50 8.00 3893 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 8.00 8.50 4221 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4 shell 8.50 9.00 4406 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4 sums . . 31990 2051 1 75 232 366 577 473 235 92 . 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 GLY 3 0 2 0 0.0 -2.3 >sigma 1 2 SER 4 0 6 0 0.0 -2.3 >sigma 1 3 LYS 7 0 9 0 0.0 -2.3 >sigma 1 4 TRP 10 0 9 0 0.0 -2.3 >sigma 1 5 GLU 5 3 9 3 33.3 -0.9 . 1 6 ASP 4 5 8 5 62.5 0.3 . 1 7 PHE 7 5 6 5 83.3 1.1 >sigma 1 8 PHE 7 6 7 4 57.1 0.1 . 1 9 ARG 7 3 7 1 14.3 -1.7 >sigma 1 10 GLY 3 0 8 0 0.0 -2.3 >sigma 1 11 SER 4 7 9 4 44.4 -0.5 . 1 12 ARG 7 14 28 12 42.9 -0.5 . 1 13 ILE 6 30 38 18 47.4 -0.3 . 1 14 THR 4 21 19 13 68.4 0.5 . 1 15 GLU 5 21 20 14 70.0 0.6 . 1 16 THR 4 14 24 8 33.3 -0.9 . 1 17 PHE 7 41 54 31 57.4 0.1 . 1 18 GLY 3 6 12 4 33.3 -0.9 . 1 19 LYS 7 7 8 4 50.0 -0.2 . 1 20 TYR 6 15 18 10 55.6 -0.0 . 1 21 GLN 7 0 9 0 0.0 -2.3 >sigma 1 22 HIS 6 0 8 0 0.0 -2.3 >sigma 1 23 SER 4 2 10 2 20.0 -1.5 >sigma 1 24 PRO 5 1 9 1 11.1 -1.8 >sigma 1 25 PHE 7 0 11 0 0.0 -2.3 >sigma 1 26 ASP 4 2 8 2 25.0 -1.3 >sigma 1 27 GLY 3 4 6 3 50.0 -0.2 . 1 28 LYS 7 16 15 9 60.0 0.2 . 1 29 HIS 6 12 24 9 37.5 -0.7 . 1 30 TYR 6 34 34 25 73.5 0.7 . 1 31 GLY 3 15 23 10 43.5 -0.5 . 1 32 ILE 6 56 65 33 50.8 -0.2 . 1 33 ASP 4 36 26 20 76.9 0.9 . 1 34 PHE 7 64 67 46 68.7 0.5 . 1 35 ALA 3 20 18 14 77.8 0.9 . 1 36 LEU 7 55 64 44 68.8 0.5 . 1 37 PRO 5 18 16 12 75.0 0.8 . 1 38 LYS 7 22 15 10 66.7 0.4 . 1 39 GLY 3 26 13 10 76.9 0.9 . 1 40 THR 4 35 37 23 62.2 0.3 . 1 41 PRO 5 41 36 32 88.9 1.4 >sigma 1 42 ILE 6 51 66 33 50.0 -0.2 . 1 43 LYS 7 41 48 24 50.0 -0.2 . 1 44 ALA 3 33 32 24 75.0 0.8 . 1 45 PRO 5 45 44 26 59.1 0.1 . 1 46 THR 4 31 23 18 78.3 0.9 . 1 47 ASN 6 22 15 11 73.3 0.7 . 1 48 GLY 3 25 15 10 66.7 0.4 . 1 49 LYS 7 48 39 26 66.7 0.4 . 1 50 VAL 5 56 58 28 48.3 -0.3 . 1 51 THR 4 26 22 13 59.1 0.1 . 1 52 ARG 7 37 34 25 73.5 0.7 . 1 53 ILE 6 55 46 34 73.9 0.7 . 1 54 PHE 7 43 35 31 88.6 1.3 >sigma 1 55 ASN 6 15 15 11 73.3 0.7 . 1 56 ASN 6 10 9 6 66.7 0.4 . 1 57 GLU 5 0 8 0 0.0 -2.3 >sigma 1 58 LEU 7 0 9 0 0.0 -2.3 >sigma 1 59 GLY 3 7 17 6 35.3 -0.8 . 1 60 GLY 3 7 18 5 27.8 -1.1 >sigma 1 61 LYS 7 28 38 17 44.7 -0.5 . 1 62 VAL 5 58 43 32 74.4 0.8 . 1 63 LEU 7 69 68 37 54.4 -0.1 . 1 64 GLN 7 58 47 31 66.0 0.4 . 1 65 ILE 6 57 63 36 57.1 0.1 . 1 66 ALA 3 28 20 17 85.0 1.2 >sigma 1 67 GLU 5 32 27 17 63.0 0.3 . 1 68 ASP 4 7 10 5 50.0 -0.2 . 1 69 ASN 6 11 15 8 53.3 -0.1 . 1 70 GLY 3 9 9 4 44.4 -0.5 . 1 71 GLU 5 25 21 13 61.9 0.3 . 1 72 TYR 6 50 41 27 65.9 0.4 . 1 73 HIS 6 43 35 25 71.4 0.6 . 1 74 GLN 7 46 46 30 65.2 0.4 . 1 75 TRP 10 70 57 46 80.7 1.0 >sigma 1 76 TYR 6 75 62 45 72.6 0.7 . 1 77 LEU 7 38 52 22 42.3 -0.5 . 1 78 HIS 6 16 33 9 27.3 -1.2 >sigma 1 79 LEU 7 52 51 25 49.0 -0.3 . 1 80 ASP 4 32 26 18 69.2 0.6 . 1 81 LYS 7 39 26 21 80.8 1.0 >sigma 1 82 TYR 6 64 38 35 92.1 1.5 >sigma 1 83 ASN 6 52 30 26 86.7 1.3 >sigma 1 84 VAL 5 40 42 23 54.8 -0.0 . 1 85 LYS 7 26 19 16 84.2 1.2 >sigma 1 86 VAL 5 45 34 20 58.8 0.1 . 1 87 GLY 3 21 15 9 60.0 0.2 . 1 88 ASP 4 26 22 17 77.3 0.9 . 1 89 ARG 7 23 21 13 61.9 0.3 . 1 90 VAL 5 39 41 22 53.7 -0.1 . 1 91 LYS 7 32 20 18 90.0 1.4 >sigma 1 92 ALA 3 37 23 18 78.3 0.9 . 1 93 GLY 3 17 15 8 53.3 -0.1 . 1 94 ASP 4 27 20 15 75.0 0.8 . 1 95 ILE 6 49 41 34 82.9 1.1 >sigma 1 96 ILE 6 55 62 38 61.3 0.2 . 1 97 ALA 3 50 37 23 62.2 0.3 . 1 98 TYR 6 73 48 41 85.4 1.2 >sigma 1 99 SER 4 31 30 18 60.0 0.2 . 1 100 GLY 3 23 20 14 70.0 0.6 . 1 101 ASN 6 21 19 15 78.9 0.9 . 1 102 THR 4 15 23 10 43.5 -0.5 . 1 103 GLY 3 0 13 0 0.0 -2.3 >sigma 1 104 ILE 6 15 30 11 36.7 -0.8 . 1 105 GLN 7 0 6 0 0.0 -2.3 >sigma 1 106 THR 4 1 12 1 8.3 -1.9 >sigma 1 107 THR 4 1 7 1 14.3 -1.7 >sigma 1 108 GLY 3 1 9 1 11.1 -1.8 >sigma 1 109 ALA 3 14 20 12 60.0 0.2 . 1 110 HIS 6 33 29 20 69.0 0.5 . 1 111 LEU 7 53 63 32 50.8 -0.2 . 1 112 HIS 6 37 37 23 62.2 0.3 . 1 113 PHE 7 65 65 36 55.4 -0.0 . 1 114 GLN 7 39 44 25 56.8 0.0 . 1 115 ARG 7 34 50 19 38.0 -0.7 . 1 116 MET 6 62 62 45 72.6 0.7 . 1 117 LYS 7 39 30 25 83.3 1.1 >sigma 1 118 GLY 3 24 14 12 85.7 1.2 >sigma 1 119 GLY 3 25 15 13 86.7 1.3 >sigma 1 120 VAL 5 51 35 31 88.6 1.3 >sigma 1 121 GLY 3 19 17 13 76.5 0.8 . 1 122 ASN 6 12 17 10 58.8 0.1 . 1 123 ALA 3 9 11 4 36.4 -0.8 . 1 124 TYR 6 48 34 27 79.4 1.0 . 1 125 ALA 3 30 26 22 84.6 1.2 >sigma 1 126 GLU 5 15 19 9 47.4 -0.3 . 1 127 ASP 4 24 17 14 82.4 1.1 >sigma 1 128 PRO 5 43 52 30 57.7 0.1 . 1 129 LYS 7 26 39 20 51.3 -0.2 . 1 130 PRO 5 18 18 14 77.8 0.9 . 1 131 PHE 7 46 59 27 45.8 -0.4 . 1 132 ILE 6 60 61 40 65.6 0.4 . 1 133 ASP 4 16 15 10 66.7 0.4 . 1 134 GLN 7 21 23 12 52.2 -0.1 . 1 135 LEU 7 66 62 42 67.7 0.5 . 1 136 PRO 5 14 16 8 50.0 -0.2 . 1 137 ASP 4 21 21 13 61.9 0.3 . 1 138 GLY 3 28 16 13 81.3 1.0 >sigma 1 139 GLU 5 34 30 22 73.3 0.7 . 1 140 ARG 7 23 18 14 77.8 0.9 . 1 141 SER 4 36 33 19 57.6 0.1 . 1 142 LEU 7 53 66 32 48.5 -0.3 . 1 143 TYR 6 62 60 43 71.7 0.7 . 1 144 ASP 4 33 25 19 76.0 0.8 . 1 145 LEU 7 33 40 22 55.0 -0.0 . stop_ save_
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