NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
375101 | 1eq0 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1eq0 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 158 _NOE_completeness_stats.Total_atom_count 2539 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 893 _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 40.7 _NOE_completeness_stats.Constraint_unexpanded_count 3401 _NOE_completeness_stats.Constraint_count 3401 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2704 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 2 _NOE_completeness_stats.Constraint_intraresidue_count 451 _NOE_completeness_stats.Constraint_surplus_count 149 _NOE_completeness_stats.Constraint_observed_count 2799 _NOE_completeness_stats.Constraint_expected_count 2631 _NOE_completeness_stats.Constraint_matched_count 1072 _NOE_completeness_stats.Constraint_unmatched_count 1727 _NOE_completeness_stats.Constraint_exp_nonobs_count 1559 _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 931 683 459 67.2 1.0 >sigma medium-range 792 541 196 36.2 -0.4 . long-range 1076 1407 417 29.6 -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 67 24 0 6 4 2 1 1 6 1 . 3 35.8 35.8 shell 2.00 2.50 331 170 0 46 29 5 18 6 40 10 . 16 51.4 48.7 shell 2.50 3.00 466 220 0 18 34 10 22 17 64 14 . 41 47.2 47.9 shell 3.00 3.50 674 270 0 1 27 7 27 11 97 27 . 73 40.1 44.5 shell 3.50 4.00 1093 388 0 0 0 4 38 13 163 32 . 138 35.5 40.7 shell 4.00 4.50 1808 488 0 0 0 0 5 12 195 61 . 215 27.0 35.1 shell 4.50 5.00 2397 466 0 0 0 0 0 0 106 49 . 311 19.4 29.6 shell 5.00 5.50 2730 364 0 0 0 0 0 0 22 38 . 304 13.3 25.0 shell 5.50 6.00 3353 252 0 0 0 0 0 0 0 8 . 244 7.5 20.5 shell 6.00 6.50 3698 111 0 0 0 0 0 0 1 0 . 110 3.0 16.6 shell 6.50 7.00 4050 39 0 0 0 0 0 0 0 0 . 39 1.0 13.5 shell 7.00 7.50 4334 5 0 0 0 0 0 0 0 0 . 5 0.1 11.2 shell 7.50 8.00 4916 2 0 0 0 0 0 0 0 0 . 2 0.0 9.4 shell 8.00 8.50 5253 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0 shell 8.50 9.00 5510 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 sums . . 40680 2799 0 71 94 28 111 60 694 240 . 1,501 . . 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 THR 4 27 19 13 68.4 1.1 >sigma 1 2 VAL 5 41 43 19 44.2 -0.1 . 1 3 ALA 3 46 36 26 72.2 1.3 >sigma 1 4 TYR 6 60 55 22 40.0 -0.3 . 1 5 ILE 6 50 73 19 26.0 -0.9 . 1 6 ALA 3 38 29 18 62.1 0.8 . 1 7 ILE 6 52 51 16 31.4 -0.7 . 1 8 GLY 3 27 9 8 88.9 2.1 >sigma 1 9 SER 4 16 19 6 31.6 -0.7 . 1 10 ASN 6 8 12 4 33.3 -0.6 . 1 11 LEU 7 18 39 6 15.4 -1.5 >sigma 1 12 ALA 3 7 17 4 23.5 -1.1 >sigma 1 13 SER 4 14 19 6 31.6 -0.7 . 1 14 PRO 5 0 11 0 0.0 -2.2 >sigma 1 15 LEU 7 45 37 21 56.8 0.5 . 1 16 GLU 5 23 21 12 57.1 0.6 . 1 17 GLN 7 19 36 8 22.2 -1.1 >sigma 1 18 VAL 5 80 56 40 71.4 1.3 >sigma 1 19 ASN 6 45 21 19 90.5 2.2 >sigma 1 20 ALA 3 18 17 6 35.3 -0.5 . 1 21 ALA 3 26 41 5 12.2 -1.6 >sigma 1 22 LEU 7 44 46 18 39.1 -0.3 . 1 23 LYS 7 30 14 9 64.3 0.9 . 1 24 ALA 3 28 31 11 35.5 -0.5 . 1 25 LEU 7 37 78 12 15.4 -1.5 >sigma 1 26 GLY 3 18 24 10 41.7 -0.2 . 1 27 ASP 4 26 16 10 62.5 0.8 . 1 28 ILE 6 49 50 12 24.0 -1.0 >sigma 1 29 PRO 5 30 18 8 44.4 -0.1 . 1 30 GLU 5 29 21 8 38.1 -0.4 . 1 31 SER 4 36 31 10 32.3 -0.6 . 1 32 HIS 6 34 20 10 50.0 0.2 . 1 33 ILE 6 31 33 8 24.2 -1.0 >sigma 1 34 LEU 7 29 35 9 25.7 -1.0 . 1 35 THR 4 31 26 12 46.2 0.0 . 1 36 VAL 5 27 34 10 29.4 -0.8 . 1 37 SER 4 41 32 11 34.4 -0.5 . 1 38 SER 4 30 14 9 64.3 0.9 . 1 39 PHE 7 50 48 22 45.8 0.0 . 1 40 TYR 6 48 43 20 46.5 0.0 . 1 41 ARG 7 43 35 18 51.4 0.3 . 1 42 THR 4 18 24 6 25.0 -1.0 . 1 43 PRO 5 0 10 0 0.0 -2.2 >sigma 1 44 PRO 5 20 26 10 38.5 -0.3 . 1 45 LEU 7 16 10 9 90.0 2.2 >sigma 1 46 GLY 3 28 11 9 81.8 1.8 >sigma 1 47 PRO 5 19 16 8 50.0 0.2 . 1 48 GLN 7 28 19 11 57.9 0.6 . 1 49 ASP 4 27 12 7 58.3 0.6 . 1 50 GLN 7 23 21 10 47.6 0.1 . 1 51 PRO 5 12 13 4 30.8 -0.7 . 1 52 ASP 4 22 19 10 52.6 0.3 . 1 53 TYR 6 20 17 4 23.5 -1.1 >sigma 1 54 LEU 7 46 51 20 39.2 -0.3 . 1 55 ASN 6 28 27 9 33.3 -0.6 . 1 56 ALA 3 34 35 11 31.4 -0.7 . 1 57 ALA 3 35 41 16 39.0 -0.3 . 1 58 VAL 5 45 61 15 24.6 -1.0 >sigma 1 59 ALA 3 37 36 15 41.7 -0.2 . 1 60 LEU 7 57 74 25 33.8 -0.6 . 1 61 GLU 5 44 38 13 34.2 -0.5 . 1 62 THR 4 63 47 28 59.6 0.7 . 1 63 SER 4 25 13 7 53.8 0.4 . 1 64 LEU 7 54 46 18 39.1 -0.3 . 1 65 ALA 3 24 21 12 57.1 0.6 . 1 66 PRO 5 74 41 32 78.0 1.6 >sigma 1 67 GLU 5 42 26 14 53.8 0.4 . 1 68 GLU 5 42 34 18 52.9 0.4 . 1 69 LEU 7 79 69 36 52.2 0.3 . 1 70 LEU 7 37 53 12 22.6 -1.1 >sigma 1 71 ASN 6 34 21 8 38.1 -0.4 . 1 72 HIS 6 34 34 10 29.4 -0.8 . 1 73 THR 4 34 43 10 23.3 -1.1 >sigma 1 74 GLN 7 36 27 10 37.0 -0.4 . 1 75 ARG 7 41 29 16 55.2 0.5 . 1 76 ILE 6 39 61 15 24.6 -1.0 >sigma 1 77 GLU 5 43 42 11 26.2 -0.9 . 1 78 LEU 7 27 29 10 34.5 -0.5 . 1 79 GLN 7 26 22 13 59.1 0.7 . 1 80 GLN 7 16 17 9 52.9 0.4 . 1 81 GLY 3 27 20 7 35.0 -0.5 . 1 82 ARG 7 18 29 5 17.2 -1.4 >sigma 1 83 VAL 5 25 26 8 30.8 -0.7 . 1 84 ARG 7 32 26 10 38.5 -0.3 . 1 85 LYS 7 46 22 12 54.5 0.4 . 1 86 ALA 3 23 14 9 64.3 0.9 . 1 87 GLU 5 21 8 7 87.5 2.0 >sigma 1 88 ARG 7 28 15 9 60.0 0.7 . 1 89 TRP 10 35 31 7 22.6 -1.1 >sigma 1 90 GLY 3 20 11 6 54.5 0.4 . 1 91 PRO 5 13 9 5 55.6 0.5 . 1 92 ARG 7 21 22 6 27.3 -0.9 . 1 93 THR 4 14 23 4 17.4 -1.4 >sigma 1 94 LEU 7 23 56 8 14.3 -1.5 >sigma 1 95 ASP 4 13 14 7 50.0 0.2 . 1 96 LEU 7 24 64 6 9.4 -1.8 >sigma 1 97 ASP 4 23 16 6 37.5 -0.4 . 1 98 ILE 6 29 56 10 17.9 -1.3 >sigma 1 99 MET 6 52 63 28 44.4 -0.1 . 1 100 LEU 7 50 67 24 35.8 -0.5 . 1 101 PHE 7 60 54 31 57.4 0.6 . 1 102 GLY 3 35 17 13 76.5 1.5 >sigma 1 103 ASN 6 24 10 8 80.0 1.7 >sigma 1 104 GLU 5 29 23 10 43.5 -0.1 . 1 105 VAL 5 29 38 12 31.6 -0.7 . 1 106 ILE 6 68 62 36 58.1 0.6 . 1 107 ASN 6 36 28 13 46.4 0.0 . 1 108 THR 4 40 17 15 88.2 2.1 >sigma 1 109 GLU 5 21 10 7 70.0 1.2 >sigma 1 110 ARG 7 25 14 9 64.3 0.9 . 1 111 LEU 7 60 60 28 46.7 0.1 . 1 112 THR 4 28 33 19 57.6 0.6 . 1 113 VAL 5 42 67 21 31.3 -0.7 . 1 114 PRO 5 23 49 13 26.5 -0.9 . 1 115 HIS 6 38 33 13 39.4 -0.3 . 1 116 TYR 6 32 20 15 75.0 1.4 >sigma 1 117 ASP 4 22 11 9 81.8 1.8 >sigma 1 118 MET 6 34 40 10 25.0 -1.0 . 1 119 LYS 7 29 32 15 46.9 0.1 . 1 120 ASN 6 17 15 9 60.0 0.7 . 1 121 ARG 7 43 40 15 37.5 -0.4 . 1 122 GLY 3 34 22 12 54.5 0.4 . 1 123 PHE 7 32 48 15 31.3 -0.7 . 1 124 MET 6 29 40 13 32.5 -0.6 . 1 125 LEU 7 69 71 26 36.6 -0.4 . 1 126 TRP 10 78 57 30 52.6 0.3 . 1 127 PRO 5 35 54 13 24.1 -1.0 >sigma 1 128 LEU 7 39 85 17 20.0 -1.2 >sigma 1 129 PHE 7 50 58 24 41.4 -0.2 . 1 130 GLU 5 35 35 13 37.1 -0.4 . 1 131 ILE 6 29 59 10 16.9 -1.4 >sigma 1 132 ALA 3 34 34 14 41.2 -0.2 . 1 133 PRO 5 16 29 5 17.2 -1.4 >sigma 1 134 GLU 5 28 16 8 50.0 0.2 . 1 135 LEU 7 48 62 12 19.4 -1.3 >sigma 1 136 VAL 5 40 16 8 50.0 0.2 . 1 137 PHE 7 45 64 14 21.9 -1.2 >sigma 1 138 PRO 5 24 47 12 25.5 -1.0 . 1 139 ASP 4 23 23 13 56.5 0.5 . 1 140 GLY 3 24 11 10 90.9 2.2 >sigma 1 141 GLU 5 31 27 13 48.1 0.1 . 1 142 MET 6 48 35 19 54.3 0.4 . 1 143 LEU 7 58 92 21 22.8 -1.1 >sigma 1 144 ARG 7 62 37 25 67.6 1.1 >sigma 1 145 GLN 7 49 23 12 52.2 0.3 . 1 146 ILE 6 88 53 36 67.9 1.1 >sigma 1 147 LEU 7 109 70 43 61.4 0.8 . 1 148 HIS 6 34 17 11 64.7 0.9 . 1 149 THR 4 43 21 16 76.2 1.5 >sigma 1 150 ARG 7 44 31 21 67.7 1.1 >sigma 1 151 ALA 3 34 12 11 91.7 2.3 >sigma 1 152 PHE 7 59 44 24 54.5 0.4 . 1 153 ASP 4 26 6 5 83.3 1.8 >sigma 1 154 LYS 7 51 19 16 84.2 1.9 >sigma 1 155 LEU 7 93 48 43 89.6 2.1 >sigma 1 156 ASN 6 33 12 9 75.0 1.4 >sigma 1 157 LYS 7 19 14 5 35.7 -0.5 . 1 158 TRP 10 53 59 24 40.7 -0.2 . stop_ save_
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