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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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389168 |
1nfa ![]() ![]() |
cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1nfa 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 2827 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 995 _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 28.5 _NOE_completeness_stats.Constraint_unexpanded_count 1075 _NOE_completeness_stats.Constraint_count 1075 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1770 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 3 _NOE_completeness_stats.Constraint_intraresidue_count 304 _NOE_completeness_stats.Constraint_surplus_count 19 _NOE_completeness_stats.Constraint_observed_count 749 _NOE_completeness_stats.Constraint_expected_count 1754 _NOE_completeness_stats.Constraint_matched_count 500 _NOE_completeness_stats.Constraint_unmatched_count 249 _NOE_completeness_stats.Constraint_exp_nonobs_count 1254 _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 309 690 247 35.8 1.0 . medium-range 66 204 38 18.6 -0.8 . long-range 374 860 215 25.0 -0.2 . 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 16 4 0 1 1 0 0 0 2 0 . 0 25.0 25.0 shell 2.00 2.50 210 149 45 57 8 6 8 1 5 1 . 18 71.0 67.7 shell 2.50 3.00 283 122 0 21 20 14 10 4 19 4 . 30 43.1 54.0 shell 3.00 3.50 454 99 0 0 9 15 13 6 17 4 . 35 21.8 38.8 shell 3.50 4.00 791 126 0 0 0 13 16 6 19 7 . 65 15.9 28.5 shell 4.00 4.50 1269 107 0 0 0 0 13 14 9 4 . 67 8.4 20.1 shell 4.50 5.00 1829 78 0 0 0 0 0 3 16 1 . 58 4.3 14.1 shell 5.00 5.50 2256 34 0 0 0 0 0 0 1 2 . 31 1.5 10.1 shell 5.50 6.00 2704 22 0 0 0 0 0 0 0 1 . 21 0.8 7.6 shell 6.00 6.50 3004 4 0 0 0 0 0 0 0 0 . 4 0.1 5.8 shell 6.50 7.00 3318 4 0 0 0 0 0 0 0 0 . 4 0.1 4.6 shell 7.00 7.50 3668 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 shell 7.50 8.00 3925 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2 shell 8.00 8.50 4411 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7 shell 8.50 9.00 4766 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3 sums . . 32904 749 45 79 38 48 60 34 88 24 . 333 . . 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 MET 6 0 4 0 0.0 -1.5 >sigma 1 2 LYS 7 0 9 0 0.0 -1.5 >sigma 1 3 ASP 4 0 10 0 0.0 -1.5 >sigma 1 4 TRP 10 2 13 1 7.7 -1.1 >sigma 1 5 GLN 7 4 12 4 33.3 0.3 . 1 6 LEU 7 4 11 3 27.3 -0.0 . 1 7 PRO 5 2 10 2 20.0 -0.4 . 1 8 SER 4 4 4 4 100.0 3.7 >sigma 1 9 HIS 6 4 6 4 66.7 2.0 >sigma 1 10 SER 4 3 6 3 50.0 1.1 >sigma 1 11 GLY 3 1 6 1 16.7 -0.6 . 1 12 PRO 5 2 7 2 28.6 0.0 . 1 13 TYR 6 16 30 10 33.3 0.3 . 1 14 GLU 5 13 13 8 61.5 1.7 >sigma 1 15 LEU 7 18 58 12 20.7 -0.4 . 1 16 ARG 7 9 17 4 23.5 -0.2 . 1 17 ILE 6 30 58 23 39.7 0.6 . 1 18 GLU 5 10 29 8 27.6 -0.0 . 1 19 VAL 5 6 30 5 16.7 -0.6 . 1 20 GLN 7 15 30 12 40.0 0.6 . 1 21 PRO 5 4 22 2 9.1 -1.0 . 1 22 LYS 7 3 8 2 25.0 -0.2 . 1 23 SER 4 5 8 3 37.5 0.5 . 1 24 HIS 6 11 11 7 63.6 1.8 >sigma 1 25 HIS 6 19 25 12 48.0 1.0 >sigma 1 26 ARG 7 7 7 2 28.6 0.0 . 1 27 ALA 3 12 12 7 58.3 1.6 >sigma 1 28 HIS 6 3 7 2 28.6 0.0 . 1 29 TYR 6 5 12 1 8.3 -1.0 >sigma 1 30 GLU 5 0 10 0 0.0 -1.5 >sigma 1 31 THR 4 3 9 1 11.1 -0.9 . 1 32 GLU 5 3 8 1 12.5 -0.8 . 1 33 GLY 3 0 7 0 0.0 -1.5 >sigma 1 34 SER 4 0 7 0 0.0 -1.5 >sigma 1 35 ARG 7 0 9 0 0.0 -1.5 >sigma 1 36 GLY 3 1 7 0 0.0 -1.5 >sigma 1 37 ALA 3 7 9 3 33.3 0.3 . 1 38 VAL 5 14 27 8 29.6 0.1 . 1 39 LYS 7 8 8 4 50.0 1.1 >sigma 1 40 ALA 3 7 13 3 23.1 -0.3 . 1 41 SER 4 1 8 1 12.5 -0.8 . 1 42 ALA 3 5 11 1 9.1 -1.0 . 1 43 GLY 3 1 10 0 0.0 -1.5 >sigma 1 44 GLY 3 2 14 0 0.0 -1.5 >sigma 1 45 HIS 6 0 10 0 0.0 -1.5 >sigma 1 46 PRO 5 5 34 4 11.8 -0.9 . 1 47 ILE 6 18 54 14 25.9 -0.1 . 1 48 VAL 5 39 46 28 60.9 1.7 >sigma 1 49 GLN 7 13 26 10 38.5 0.5 . 1 50 LEU 7 21 49 14 28.6 0.0 . 1 51 HIS 6 10 10 7 70.0 2.2 >sigma 1 52 GLY 3 6 14 6 42.9 0.8 . 1 53 TYR 6 23 45 18 40.0 0.6 . 1 54 LEU 7 3 9 3 33.3 0.3 . 1 55 GLU 5 12 22 8 36.4 0.4 . 1 56 ASN 6 6 6 5 83.3 2.9 >sigma 1 57 GLU 5 5 16 4 25.0 -0.2 . 1 58 PRO 5 1 18 1 5.6 -1.2 >sigma 1 59 LEU 7 15 47 12 25.5 -0.1 . 1 60 MET 6 6 12 3 25.0 -0.2 . 1 61 LEU 7 21 57 13 22.8 -0.3 . 1 62 GLN 7 8 17 6 35.3 0.4 . 1 63 LEU 7 28 53 18 34.0 0.3 . 1 64 PHE 7 25 51 21 41.2 0.7 . 1 65 ILE 6 12 37 11 29.7 0.1 . 1 66 GLY 3 12 24 11 45.8 0.9 . 1 67 THR 4 17 25 11 44.0 0.8 . 1 68 ALA 3 12 24 6 25.0 -0.2 . 1 69 ASP 4 4 11 4 36.4 0.4 . 1 70 ASP 4 3 13 3 23.1 -0.3 . 1 71 ARG 7 3 16 1 6.3 -1.1 >sigma 1 72 LEU 7 5 13 4 30.8 0.1 . 1 73 LEU 7 11 20 7 35.0 0.4 . 1 74 ARG 7 3 14 3 21.4 -0.4 . 1 75 PRO 5 4 19 0 0.0 -1.5 >sigma 1 76 HIS 6 15 32 7 21.9 -0.3 . 1 77 ALA 3 9 17 6 35.3 0.4 . 1 78 PHE 7 4 20 4 20.0 -0.4 . 1 79 TYR 6 28 40 14 35.0 0.4 . 1 80 GLN 7 11 43 5 11.6 -0.9 . 1 81 VAL 5 9 30 6 20.0 -0.4 . 1 82 HIS 6 9 14 5 35.7 0.4 . 1 83 ARG 7 4 10 2 20.0 -0.4 . 1 84 ILE 6 12 24 5 20.8 -0.4 . 1 85 THR 4 5 9 4 44.4 0.8 . 1 86 GLY 3 3 5 2 40.0 0.6 . 1 87 LYS 7 2 4 1 25.0 -0.2 . 1 88 THR 4 5 7 3 42.9 0.8 . 1 89 VAL 5 15 21 9 42.9 0.8 . 1 90 SER 4 8 7 5 71.4 2.3 >sigma 1 91 THR 4 6 21 5 23.8 -0.2 . 1 92 THR 4 5 16 3 18.8 -0.5 . 1 93 SER 4 13 21 12 57.1 1.5 >sigma 1 94 HIS 6 8 17 7 41.2 0.7 . 1 95 GLU 5 6 16 5 31.3 0.2 . 1 96 ALA 3 8 16 7 43.8 0.8 . 1 97 ILE 6 16 43 12 27.9 -0.0 . 1 98 LEU 7 6 23 4 17.4 -0.6 . 1 99 SER 4 1 10 0 0.0 -1.5 >sigma 1 100 ASN 6 9 7 3 42.9 0.8 . 1 101 THR 4 8 28 6 21.4 -0.4 . 1 102 LYS 7 7 60 6 10.0 -0.9 . 1 103 VAL 5 18 33 12 36.4 0.4 . 1 104 LEU 7 15 35 11 31.4 0.2 . 1 105 GLU 5 9 17 8 47.1 1.0 . 1 106 ILE 6 15 58 10 17.2 -0.6 . 1 107 PRO 5 1 20 1 5.0 -1.2 >sigma 1 108 LEU 7 11 37 6 16.2 -0.6 . 1 109 LEU 7 11 22 6 27.3 -0.0 . 1 110 PRO 5 2 24 2 8.3 -1.0 >sigma 1 111 GLU 5 4 11 2 18.2 -0.5 . 1 112 ASN 6 10 12 8 66.7 2.0 >sigma 1 113 SER 4 7 10 7 70.0 2.2 >sigma 1 114 MET 6 7 17 5 29.4 0.1 . 1 115 ARG 7 6 27 4 14.8 -0.7 . 1 116 ALA 3 10 20 5 25.0 -0.2 . 1 117 VAL 5 10 32 8 25.0 -0.2 . 1 118 ILE 6 24 34 12 35.3 0.4 . 1 119 ASP 4 8 13 4 30.8 0.1 . 1 120 CYS 4 5 18 4 22.2 -0.3 . 1 121 ALA 3 6 16 3 18.8 -0.5 . 1 122 GLY 3 5 16 3 18.8 -0.5 . 1 123 ILE 6 26 34 21 61.8 1.8 >sigma 1 124 LEU 7 7 21 6 28.6 0.0 . 1 125 LYS 7 4 8 3 37.5 0.5 . 1 126 LEU 7 5 13 1 7.7 -1.1 >sigma 1 127 ARG 7 0 10 0 0.0 -1.5 >sigma 1 128 ASN 6 0 7 0 0.0 -1.5 >sigma 1 129 SER 4 0 6 0 0.0 -1.5 >sigma 1 130 ASP 4 2 6 2 33.3 0.3 . 1 131 ILE 6 5 8 4 50.0 1.1 >sigma 1 132 GLU 5 5 7 5 71.4 2.3 >sigma 1 133 LEU 7 3 8 3 37.5 0.5 . 1 134 ARG 7 0 10 0 0.0 -1.5 >sigma 1 135 LYS 7 2 8 2 25.0 -0.2 . 1 136 GLY 3 2 6 2 33.3 0.3 . 1 137 GLU 5 0 11 0 0.0 -1.5 >sigma 1 138 THR 4 0 12 0 0.0 -1.5 >sigma 1 139 ASP 4 0 8 0 0.0 -1.5 >sigma 1 140 ILE 6 2 10 2 20.0 -0.4 . 1 141 GLY 3 2 8 2 25.0 -0.2 . 1 142 ARG 7 0 7 0 0.0 -1.5 >sigma 1 143 LYS 7 1 9 1 11.1 -0.9 . 1 144 ASN 6 3 7 2 28.6 0.0 . 1 145 THR 4 7 13 5 38.5 0.5 . 1 146 ARG 7 10 20 6 30.0 0.1 . 1 147 VAL 5 29 39 19 48.7 1.1 >sigma 1 148 ARG 7 10 34 8 23.5 -0.2 . 1 149 LEU 7 16 34 13 38.2 0.5 . 1 150 VAL 5 31 44 21 47.7 1.0 >sigma 1 151 PHE 7 36 63 27 42.9 0.8 . 1 152 ARG 7 14 43 8 18.6 -0.5 . 1 153 VAL 5 18 51 11 21.6 -0.3 . 1 154 HIS 6 14 19 8 42.1 0.7 . 1 155 VAL 5 29 46 15 32.6 0.2 . 1 156 PRO 5 3 9 3 33.3 0.3 . 1 157 GLN 7 5 19 2 10.5 -0.9 . 1 158 PRO 5 3 14 3 21.4 -0.4 . 1 159 SER 4 3 13 3 23.1 -0.3 . 1 160 GLY 3 4 7 3 42.9 0.8 . 1 161 ARG 7 7 6 5 83.3 2.9 >sigma 1 162 THR 4 13 21 7 33.3 0.3 . 1 163 LEU 7 26 65 15 23.1 -0.3 . 1 164 SER 4 14 18 7 38.9 0.6 . 1 165 LEU 7 11 29 6 20.7 -0.4 . 1 166 GLN 7 11 30 8 26.7 -0.1 . 1 167 VAL 5 12 37 5 13.5 -0.8 . 1 168 ALA 3 12 20 9 45.0 0.9 . 1 169 SER 4 7 9 4 44.4 0.8 . 1 170 ASN 6 5 15 4 26.7 -0.1 . 1 171 PRO 5 4 7 3 42.9 0.8 . 1 172 ILE 6 23 26 13 50.0 1.1 >sigma 1 173 GLU 5 7 10 4 40.0 0.6 . 1 174 CYS 4 11 15 6 40.0 0.6 . 1 175 SER 4 3 7 2 28.6 0.0 . 1 176 GLN 7 0 9 0 0.0 -1.5 >sigma 1 177 ARG 7 0 10 0 0.0 -1.5 >sigma 1 178 SER 4 0 5 0 0.0 -1.5 >sigma stop_ save_
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