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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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387665 |
1mk3 ![]() ![]() |
cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1mk3 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 178 _NOE_completeness_stats.Total_atom_count 2698 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 951 _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 29.4 _NOE_completeness_stats.Constraint_unexpanded_count 1120 _NOE_completeness_stats.Constraint_count 1120 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1790 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 310 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 810 _NOE_completeness_stats.Constraint_expected_count 1790 _NOE_completeness_stats.Constraint_matched_count 526 _NOE_completeness_stats.Constraint_unmatched_count 284 _NOE_completeness_stats.Constraint_exp_nonobs_count 1264 _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 452 790 409 51.8 1.0 >sigma medium-range 125 559 83 14.8 -0.4 . long-range 233 441 34 7.7 -0.6 . 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 15 2 0 0 1 0 1 0 0 0 . 0 13.3 13.3 shell 2.00 2.50 119 56 0 0 22 0 29 1 2 0 . 2 47.1 43.3 shell 2.50 3.00 344 183 0 0 61 0 80 0 39 0 . 3 53.2 50.4 shell 3.00 3.50 448 118 0 0 8 0 53 0 50 3 . 4 26.3 38.8 shell 3.50 4.00 864 167 0 0 0 0 63 3 91 2 . 8 19.3 29.4 shell 4.00 4.50 1256 78 0 0 0 0 7 1 40 5 . 25 6.2 19.8 shell 4.50 5.00 1822 39 0 0 0 0 0 1 24 2 . 12 2.1 13.2 shell 5.00 5.50 2333 24 0 0 0 0 0 0 5 6 . 13 1.0 9.3 shell 5.50 6.00 2759 13 0 0 0 0 0 0 1 3 . 9 0.5 6.8 shell 6.00 6.50 3083 16 0 0 0 0 0 0 0 1 . 15 0.5 5.3 shell 6.50 7.00 3197 8 0 0 0 0 0 0 0 0 . 8 0.3 4.3 shell 7.00 7.50 3460 10 0 0 0 0 0 0 0 0 . 10 0.3 3.6 shell 7.50 8.00 3822 12 0 0 0 0 0 0 0 0 . 12 0.3 3.1 shell 8.00 8.50 4151 11 0 0 0 0 0 0 0 0 . 11 0.3 2.7 shell 8.50 9.00 4483 12 0 0 0 0 0 0 0 0 . 12 0.3 2.3 sums . . 32156 749 0 0 92 0 233 6 252 22 . 144 . . 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 -1.9 >sigma 1 2 THR 4 0 6 0 0.0 -1.9 >sigma 1 3 PRO 5 1 7 1 14.3 -1.1 >sigma 1 4 ALA 3 3 6 2 33.3 -0.0 . 1 5 SER 4 5 7 3 42.9 0.5 . 1 6 ALA 3 3 7 2 28.6 -0.3 . 1 7 PRO 5 2 6 2 33.3 -0.0 . 1 8 ASP 4 4 11 3 27.3 -0.3 . 1 9 THR 4 8 13 5 38.5 0.3 . 1 10 ARG 7 11 14 8 57.1 1.3 >sigma 1 11 ALA 3 6 14 6 42.9 0.5 . 1 12 LEU 7 12 28 6 21.4 -0.7 . 1 13 VAL 5 12 28 9 32.1 -0.1 . 1 14 ALA 3 10 19 9 47.4 0.8 . 1 15 ASP 4 7 16 7 43.8 0.6 . 1 16 PHE 7 14 46 10 21.7 -0.6 . 1 17 VAL 5 13 34 12 35.3 0.1 . 1 18 GLY 3 9 15 8 53.3 1.1 >sigma 1 19 TYR 6 7 16 7 43.8 0.6 . 1 20 LYS 7 8 27 8 29.6 -0.2 . 1 21 LEU 7 13 23 9 39.1 0.3 . 1 22 ARG 7 9 18 9 50.0 0.9 . 1 23 GLN 7 9 16 8 50.0 0.9 . 1 24 LYS 7 8 10 6 60.0 1.5 >sigma 1 25 GLY 3 7 10 6 60.0 1.5 >sigma 1 26 TYR 6 7 7 5 71.4 2.1 >sigma 1 27 VAL 5 8 9 6 66.7 1.8 >sigma 1 28 CYS 4 7 7 5 71.4 2.1 >sigma 1 29 GLY 3 5 6 3 50.0 0.9 . 1 30 ALA 3 5 6 3 50.0 0.9 . 1 31 GLY 3 5 5 4 80.0 2.6 >sigma 1 32 PRO 5 4 6 4 66.7 1.8 >sigma 1 33 GLY 3 4 5 4 80.0 2.6 >sigma 1 34 GLU 5 5 5 4 80.0 2.6 >sigma 1 35 GLY 3 5 5 4 80.0 2.6 >sigma 1 36 PRO 5 4 6 4 66.7 1.8 >sigma 1 37 ALA 3 5 6 4 66.7 1.8 >sigma 1 38 ALA 3 6 6 5 83.3 2.8 >sigma 1 39 ASP 4 5 9 5 55.6 1.2 >sigma 1 40 PRO 5 6 15 6 40.0 0.4 . 1 41 LEU 7 11 25 7 28.0 -0.3 . 1 42 HIS 6 9 17 8 47.1 0.8 . 1 43 GLN 7 11 18 10 55.6 1.2 >sigma 1 44 ALA 3 13 29 11 37.9 0.2 . 1 45 MET 6 16 36 7 19.4 -0.8 . 1 46 ARG 7 10 21 7 33.3 -0.0 . 1 47 ALA 3 9 23 9 39.1 0.3 . 1 48 ALA 3 20 34 11 32.4 -0.1 . 1 49 GLY 3 13 19 9 47.4 0.8 . 1 50 ASP 4 9 16 7 43.8 0.6 . 1 51 GLU 5 9 38 9 23.7 -0.5 . 1 52 PHE 7 18 55 11 20.0 -0.7 . 1 53 GLU 5 10 22 7 31.8 -0.1 . 1 54 THR 4 9 20 8 40.0 0.4 . 1 55 ARG 7 12 68 7 10.3 -1.3 >sigma 1 56 PHE 7 9 32 5 15.6 -1.0 . 1 57 ARG 7 5 11 4 36.4 0.2 . 1 58 ARG 7 1 8 1 12.5 -1.2 >sigma 1 59 THR 4 1 23 0 0.0 -1.9 >sigma 1 60 PHE 7 3 15 2 13.3 -1.1 >sigma 1 61 SER 4 6 13 6 46.2 0.7 . 1 62 ASP 4 7 13 6 46.2 0.7 . 1 63 LEU 7 12 24 6 25.0 -0.5 . 1 64 ALA 3 7 15 6 40.0 0.4 . 1 65 ALA 3 7 16 6 37.5 0.2 . 1 66 GLN 7 6 14 6 42.9 0.5 . 1 67 LEU 7 14 17 5 29.4 -0.2 . 1 68 HIS 6 5 15 4 26.7 -0.4 . 1 69 VAL 5 4 15 4 26.7 -0.4 . 1 70 THR 4 7 12 3 25.0 -0.5 . 1 71 PRO 5 1 6 0 0.0 -1.9 >sigma 1 72 GLY 3 1 8 1 12.5 -1.2 >sigma 1 73 SER 4 5 20 2 10.0 -1.3 >sigma 1 74 ALA 3 6 11 3 27.3 -0.3 . 1 75 GLN 7 7 33 5 15.2 -1.0 >sigma 1 76 GLN 7 8 20 7 35.0 0.1 . 1 77 ARG 7 6 42 6 14.3 -1.1 >sigma 1 78 PHE 7 10 34 7 20.6 -0.7 . 1 79 THR 4 13 21 10 47.6 0.8 . 1 80 GLN 7 10 15 8 53.3 1.1 >sigma 1 81 VAL 5 20 27 8 29.6 -0.2 . 1 82 SER 4 15 29 10 34.5 0.1 . 1 83 ASP 4 11 14 8 57.1 1.3 >sigma 1 84 GLU 5 9 19 7 36.8 0.2 . 1 85 LEU 7 19 26 10 38.5 0.3 . 1 86 PHE 7 16 50 11 22.0 -0.6 . 1 87 GLN 7 5 10 4 40.0 0.4 . 1 88 GLY 3 5 8 1 12.5 -1.2 >sigma 1 89 GLY 3 5 12 2 16.7 -0.9 . 1 90 PRO 5 5 19 2 10.5 -1.3 >sigma 1 91 ASN 6 9 13 5 38.5 0.3 . 1 92 TRP 10 48 28 9 32.1 -0.1 . 1 93 GLY 3 15 18 8 44.4 0.6 . 1 94 ARG 7 9 33 5 15.2 -1.0 >sigma 1 95 LEU 7 14 24 5 20.8 -0.7 . 1 96 VAL 5 14 52 10 19.2 -0.8 . 1 97 ALA 3 16 36 10 27.8 -0.3 . 1 98 PHE 7 13 40 8 20.0 -0.7 . 1 99 PHE 7 10 42 9 21.4 -0.7 . 1 100 VAL 5 15 39 9 23.1 -0.6 . 1 101 PHE 7 15 34 10 29.4 -0.2 . 1 102 GLY 3 9 12 7 58.3 1.4 >sigma 1 103 ALA 3 9 22 7 31.8 -0.1 . 1 104 ALA 3 8 18 6 33.3 -0.0 . 1 105 LEU 7 10 36 7 19.4 -0.8 . 1 106 CYS 4 10 24 9 37.5 0.2 . 1 107 ALA 3 10 24 7 29.2 -0.2 . 1 108 GLU 5 7 15 6 40.0 0.4 . 1 109 SER 4 9 21 8 38.1 0.3 . 1 110 VAL 5 10 39 10 25.6 -0.4 . 1 111 ASN 6 8 14 6 42.9 0.5 . 1 112 LYS 7 3 16 3 18.8 -0.8 . 1 113 GLU 5 0 8 0 0.0 -1.9 >sigma 1 114 MET 6 3 21 2 9.5 -1.3 >sigma 1 115 GLU 5 6 22 5 22.7 -0.6 . 1 116 VAL 5 5 17 5 29.4 -0.2 . 1 117 LEU 7 6 27 6 22.2 -0.6 . 1 118 VAL 5 11 39 10 25.6 -0.4 . 1 119 GLY 3 6 12 6 50.0 0.9 . 1 120 GLN 7 4 18 4 22.2 -0.6 . 1 121 VAL 5 7 35 7 20.0 -0.7 . 1 122 GLN 7 7 23 7 30.4 -0.2 . 1 123 GLU 5 8 17 7 41.2 0.4 . 1 124 TRP 10 10 22 7 31.8 -0.1 . 1 125 MET 6 10 30 6 20.0 -0.7 . 1 126 VAL 5 13 34 9 26.5 -0.4 . 1 127 ALA 3 9 18 9 50.0 0.9 . 1 128 TYR 6 8 29 7 24.1 -0.5 . 1 129 LEU 7 11 48 8 16.7 -0.9 . 1 130 GLU 5 9 20 7 35.0 0.1 . 1 131 THR 4 7 17 7 41.2 0.4 . 1 132 ARG 7 7 22 6 27.3 -0.3 . 1 133 LEU 7 16 50 10 20.0 -0.7 . 1 134 ALA 3 8 21 8 38.1 0.3 . 1 135 ASP 4 7 14 7 50.0 0.9 . 1 136 TRP 10 41 30 7 23.3 -0.6 . 1 137 ILE 6 20 34 7 20.6 -0.7 . 1 138 HIS 6 7 16 6 37.5 0.2 . 1 139 SER 4 6 13 6 46.2 0.7 . 1 140 SER 4 6 18 5 27.8 -0.3 . 1 141 GLY 3 6 13 5 38.5 0.3 . 1 142 GLY 3 9 17 5 29.4 -0.2 . 1 143 TRP 10 23 24 5 20.8 -0.7 . 1 144 ALA 3 11 15 6 40.0 0.4 . 1 145 GLU 5 10 21 6 28.6 -0.3 . 1 146 PHE 7 28 52 12 23.1 -0.6 . 1 147 THR 4 14 22 11 50.0 0.9 . 1 148 ALA 3 10 13 7 53.8 1.1 >sigma 1 149 LEU 7 13 26 9 34.6 0.1 . 1 150 TYR 6 14 31 7 22.6 -0.6 . 1 151 GLY 3 7 10 3 30.0 -0.2 . 1 152 ASP 4 5 5 4 80.0 2.6 >sigma 1 153 GLY 3 6 4 3 75.0 2.3 >sigma 1 154 ALA 3 5 9 3 33.3 -0.0 . 1 155 LEU 7 16 25 5 20.0 -0.7 . 1 156 GLU 5 7 19 6 31.6 -0.1 . 1 157 GLU 5 7 15 4 26.7 -0.4 . 1 158 ALA 3 20 26 8 30.8 -0.1 . 1 159 ARG 7 10 58 9 15.5 -1.0 . 1 160 ARG 7 8 17 6 35.3 0.1 . 1 161 LEU 7 14 21 10 47.6 0.8 . 1 162 ARG 7 11 38 8 21.1 -0.7 . 1 163 GLU 5 10 27 7 25.9 -0.4 . 1 164 GLY 3 12 13 6 46.2 0.7 . 1 165 ASN 6 10 18 4 22.2 -0.6 . 1 166 TRP 10 16 52 9 17.3 -0.9 . 1 167 ALA 3 15 18 5 27.8 -0.3 . 1 168 SER 4 13 12 4 33.3 -0.0 . 1 169 VAL 5 13 10 5 50.0 0.9 . 1 170 ARG 7 9 10 3 30.0 -0.2 . 1 171 LEU 7 11 11 3 27.3 -0.3 . 1 172 GLU 5 5 9 3 33.3 -0.0 . 1 173 HIS 6 2 7 0 0.0 -1.9 >sigma 1 174 HIS 6 2 6 0 0.0 -1.9 >sigma 1 175 HIS 6 2 6 0 0.0 -1.9 >sigma 1 176 HIS 6 2 6 0 0.0 -1.9 >sigma 1 177 HIS 6 2 6 0 0.0 -1.9 >sigma 1 178 HIS 6 1 3 0 0.0 -1.9 >sigma stop_ save_
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