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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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391972 |
1pn5 ![]() ![]() |
cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1pn5 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 159 _NOE_completeness_stats.Total_atom_count 1411 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 505 _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 44.4 _NOE_completeness_stats.Constraint_unexpanded_count 980 _NOE_completeness_stats.Constraint_count 980 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1037 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 261 _NOE_completeness_stats.Constraint_surplus_count 21 _NOE_completeness_stats.Constraint_observed_count 698 _NOE_completeness_stats.Constraint_expected_count 1019 _NOE_completeness_stats.Constraint_matched_count 452 _NOE_completeness_stats.Constraint_unmatched_count 246 _NOE_completeness_stats.Constraint_exp_nonobs_count 567 _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 285 416 203 48.8 1.0 . medium-range 229 330 140 42.4 -0.3 . long-range 184 273 109 39.9 -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 1 1 0 0 1 0 0 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 58 47 0 6 8 22 6 5 0 0 . 0 81.0 81.4 shell 2.50 3.00 191 129 1 1 26 59 33 9 0 0 . 0 67.5 70.8 shell 3.00 3.50 281 138 0 1 13 53 38 26 7 0 . 0 49.1 59.3 shell 3.50 4.00 488 137 0 0 3 28 45 47 13 1 . 0 28.1 44.4 shell 4.00 4.50 716 144 0 0 0 10 53 58 22 1 . 0 20.1 34.4 shell 4.50 5.00 1026 80 0 0 0 1 9 48 20 2 . 0 7.8 24.5 shell 5.00 5.50 1245 21 0 0 0 0 0 12 7 2 . 0 1.7 17.4 shell 5.50 6.00 1526 1 0 0 0 0 0 0 1 0 . 0 0.1 12.6 shell 6.00 6.50 1542 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9 shell 6.50 7.00 1792 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9 shell 7.00 7.50 1821 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 shell 7.50 8.00 2105 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 shell 8.00 8.50 2323 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 shell 8.50 9.00 2458 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 sums . . 17573 698 1 8 51 173 184 205 70 6 . 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 59 MET 6 7 6 3 50.0 0.2 . 1 60 ALA 3 8 7 4 57.1 0.6 . 1 61 GLY 3 8 8 4 50.0 0.2 . 1 62 GLY 3 7 9 4 44.4 -0.1 . 1 63 ALA 3 13 16 9 56.3 0.5 . 1 64 TRP 10 27 45 16 35.6 -0.6 . 1 65 GLY 3 4 11 3 27.3 -1.1 >sigma 1 66 ARG 7 2 13 2 15.4 -1.8 >sigma 1 67 LEU 7 11 37 6 16.2 -1.7 >sigma 1 68 ALA 3 20 28 16 57.1 0.6 . 1 69 CYS 4 11 17 8 47.1 0.0 . 1 70 TYR 6 23 43 17 39.5 -0.4 . 1 71 LEU 7 31 38 16 42.1 -0.3 . 1 72 GLU 5 10 12 5 41.7 -0.3 . 1 73 PHE 7 16 34 12 35.3 -0.6 . 1 74 LEU 7 32 49 18 36.7 -0.6 . 1 75 LYS 7 13 21 9 42.9 -0.2 . 1 76 LYS 7 13 19 8 42.1 -0.3 . 1 77 GLU 5 8 14 6 42.9 -0.2 . 1 78 GLU 5 16 30 10 33.3 -0.8 . 1 79 LEU 7 37 46 21 45.7 -0.1 . 1 80 LYS 7 14 26 7 26.9 -1.1 >sigma 1 81 GLU 5 15 33 12 36.4 -0.6 . 1 82 PHE 7 38 47 24 51.1 0.2 . 1 83 GLN 7 10 22 9 40.9 -0.3 . 1 84 LEU 7 22 34 12 35.3 -0.6 . 1 85 LEU 7 30 44 21 47.7 0.1 . 1 86 LEU 7 30 52 23 44.2 -0.1 . 1 87 ALA 3 12 17 9 52.9 0.3 . 1 88 ASN 6 13 13 7 53.8 0.4 . 1 89 LYS 7 13 20 9 45.0 -0.1 . 1 90 ALA 3 11 20 9 45.0 -0.1 . 1 91 HIS 6 5 8 4 50.0 0.2 . 1 92 SER 4 4 6 2 33.3 -0.8 . 1 93 ARG 7 3 8 2 25.0 -1.2 >sigma 1 94 SER 4 1 9 1 11.1 -2.0 >sigma 1 95 SER 4 1 7 1 14.3 -1.8 >sigma 1 96 SER 4 4 9 4 44.4 -0.1 . 1 97 GLY 3 3 7 3 42.9 -0.2 . 1 98 GLU 5 7 8 6 75.0 1.6 >sigma 1 99 THR 4 7 7 5 71.4 1.4 >sigma 1 100 PRO 5 9 7 6 85.7 2.2 >sigma 1 101 ALA 3 7 6 5 83.3 2.1 >sigma 1 102 GLN 7 9 7 6 85.7 2.2 >sigma 1 103 PRO 5 12 10 7 70.0 1.3 >sigma 1 104 GLU 5 8 5 5 100.0 3.0 >sigma 1 105 LYS 7 12 14 7 50.0 0.2 . 1 106 THR 4 10 7 6 85.7 2.2 >sigma 1 107 SER 4 20 21 15 71.4 1.4 >sigma 1 108 GLY 3 9 21 8 38.1 -0.5 . 1 109 MET 6 12 24 11 45.8 -0.0 . 1 110 GLU 5 14 23 11 47.8 0.1 . 1 111 VAL 5 31 36 16 44.4 -0.1 . 1 112 ALA 3 30 30 15 50.0 0.2 . 1 113 SER 4 5 19 4 21.1 -1.4 >sigma 1 114 TYR 6 21 28 13 46.4 -0.0 . 1 115 LEU 7 31 50 19 38.0 -0.5 . 1 116 VAL 5 42 41 27 65.9 1.1 >sigma 1 117 ALA 3 17 13 8 61.5 0.8 . 1 118 GLN 7 21 20 15 75.0 1.6 >sigma 1 119 TYR 6 34 44 24 54.5 0.4 . 1 120 GLY 3 11 13 8 61.5 0.8 . 1 121 GLU 5 20 18 13 72.2 1.4 >sigma 1 122 GLN 7 11 15 7 46.7 -0.0 . 1 123 ARG 7 23 35 13 37.1 -0.5 . 1 124 ALA 3 28 36 18 50.0 0.2 . 1 125 TRP 10 27 40 18 45.0 -0.1 . 1 126 ASP 4 14 18 11 61.1 0.8 . 1 127 LEU 7 37 45 21 46.7 -0.0 . 1 128 ALA 3 21 30 17 56.7 0.6 . 1 129 LEU 7 23 30 15 50.0 0.2 . 1 130 HIS 6 15 20 8 40.0 -0.4 . 1 131 THR 4 22 36 18 50.0 0.2 . 1 132 TRP 10 10 23 7 30.4 -0.9 . 1 133 GLU 5 7 15 6 40.0 -0.4 . 1 134 GLN 7 9 24 7 29.2 -1.0 . 1 135 MET 6 27 44 16 36.4 -0.6 . 1 136 GLY 3 5 11 4 36.4 -0.6 . 1 137 LEU 7 20 44 13 29.5 -1.0 . 1 138 ARG 7 8 12 4 33.3 -0.8 . 1 139 SER 4 1 13 1 7.7 -2.2 >sigma 1 140 LEU 7 27 44 15 34.1 -0.7 . 1 141 CYS 4 17 20 9 45.0 -0.1 . 1 142 ALA 3 15 18 7 38.9 -0.4 . 1 143 GLN 7 11 21 8 38.1 -0.5 . 1 144 ALA 3 20 22 12 54.5 0.4 . 1 145 GLN 7 15 21 9 42.9 -0.2 . 1 146 GLU 5 14 14 9 64.3 1.0 . 1 147 GLY 3 6 6 4 66.7 1.1 >sigma 1 148 ALA 3 9 7 6 85.7 2.2 >sigma 1 149 GLY 3 4 6 3 50.0 0.2 . 1 150 HIS 6 3 7 1 14.3 -1.8 >sigma 1 151 SER 4 2 4 1 25.0 -1.2 >sigma stop_ save_
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