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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 | stage | program | type | subtype | subsubtype |
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381136 |
1iry ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1iry save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 30 _NOE_completeness_stats.Residue_count 156 _NOE_completeness_stats.Total_atom_count 2503 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 885 _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 38.8 _NOE_completeness_stats.Constraint_unexpanded_count 1762 _NOE_completeness_stats.Constraint_count 1762 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2448 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 268 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 1494 _NOE_completeness_stats.Constraint_expected_count 2448 _NOE_completeness_stats.Constraint_matched_count 949 _NOE_completeness_stats.Constraint_unmatched_count 545 _NOE_completeness_stats.Constraint_exp_nonobs_count 1499 _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 555 616 367 59.6 1.0 >sigma medium-range 296 396 145 36.6 -0.3 . long-range 643 1436 437 30.4 -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 39 0 8 0 7 0 4 5 11 . 4 58.2 58.2 shell 2.00 2.50 300 194 0 29 59 23 9 10 30 15 . 19 64.7 63.5 shell 2.50 3.00 418 204 0 30 18 22 24 22 20 21 . 47 48.8 55.7 shell 3.00 3.50 653 241 0 0 4 23 35 39 48 33 . 59 36.9 47.1 shell 3.50 4.00 1010 271 0 0 0 20 46 47 58 17 . 83 26.8 38.8 shell 4.00 4.50 1691 302 0 0 0 0 32 11 116 16 . 127 17.9 30.2 shell 4.50 5.00 2189 182 0 0 0 0 0 3 80 3 . 96 8.3 22.6 shell 5.00 5.50 2569 50 0 0 0 0 0 0 18 1 . 31 1.9 16.7 shell 5.50 6.00 3067 10 0 0 0 0 0 0 0 0 . 10 0.3 12.5 shell 6.00 6.50 3549 1 0 0 0 0 0 0 0 0 . 1 0.0 9.6 shell 6.50 7.00 3903 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7 shell 7.00 7.50 4158 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 7.50 8.00 4630 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 8.00 8.50 5034 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 shell 8.50 9.00 5338 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9 sums . . 38576 1494 0 67 81 95 146 136 375 117 . 477 . . 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 -2.5 >sigma 1 2 GLY 3 0 7 0 0.0 -2.5 >sigma 1 3 ALA 3 9 11 6 54.5 0.7 . 1 4 SER 4 20 17 13 76.5 2.0 >sigma 1 5 ARG 7 12 20 5 25.0 -1.0 >sigma 1 6 LEU 7 24 40 12 30.0 -0.8 . 1 7 TYR 6 24 47 14 29.8 -0.8 . 1 8 THR 4 35 40 23 57.5 0.8 . 1 9 LEU 7 28 53 17 32.1 -0.6 . 1 10 VAL 5 33 64 15 23.4 -1.1 >sigma 1 11 LEU 7 26 69 18 26.1 -1.0 . 1 12 VAL 5 23 48 15 31.3 -0.7 . 1 13 LEU 7 18 51 11 21.6 -1.3 >sigma 1 14 GLN 7 10 22 7 31.8 -0.7 . 1 15 PRO 5 8 12 4 33.3 -0.6 . 1 16 GLN 7 12 22 9 40.9 -0.1 . 1 17 ARG 7 25 33 14 42.4 -0.0 . 1 18 VAL 5 40 60 26 43.3 0.0 . 1 19 LEU 7 34 61 26 42.6 -0.0 . 1 20 LEU 7 39 59 23 39.0 -0.2 . 1 21 GLY 3 18 20 11 55.0 0.7 . 1 22 MET 6 30 40 18 45.0 0.1 . 1 23 LYS 7 24 54 16 29.6 -0.8 . 1 24 LYS 7 16 54 12 22.2 -1.2 >sigma 1 25 ARG 7 17 34 14 41.2 -0.1 . 1 26 GLY 3 7 12 4 33.3 -0.6 . 1 27 PHE 7 6 9 2 22.2 -1.2 >sigma 1 28 GLY 3 5 17 4 23.5 -1.1 >sigma 1 29 ALA 3 30 29 21 72.4 1.7 >sigma 1 30 GLY 3 10 12 7 58.3 0.9 . 1 31 ARG 7 9 23 6 26.1 -1.0 . 1 32 TRP 10 25 62 15 24.2 -1.1 >sigma 1 33 ASN 6 12 24 10 41.7 -0.1 . 1 34 GLY 3 13 21 10 47.6 0.3 . 1 35 PHE 7 22 64 13 20.3 -1.3 >sigma 1 36 GLY 3 11 10 6 60.0 1.0 . 1 37 GLY 3 7 16 3 18.8 -1.4 >sigma 1 38 LYS 7 13 19 8 42.1 -0.1 . 1 39 VAL 5 35 46 21 45.7 0.2 . 1 40 GLN 7 15 16 9 56.3 0.8 . 1 41 GLU 5 10 6 5 83.3 2.4 >sigma 1 42 GLY 3 7 6 4 66.7 1.4 >sigma 1 43 GLU 5 25 31 15 48.4 0.3 . 1 44 THR 4 25 22 15 68.2 1.5 >sigma 1 45 ILE 6 36 50 24 48.0 0.3 . 1 46 GLU 5 28 30 17 56.7 0.8 . 1 47 ASP 4 32 25 17 68.0 1.5 >sigma 1 48 GLY 3 31 29 19 65.5 1.3 >sigma 1 49 ALA 3 39 35 24 68.6 1.5 >sigma 1 50 ARG 7 30 37 23 62.2 1.1 >sigma 1 51 ARG 7 16 17 10 58.8 0.9 . 1 52 GLU 5 17 26 9 34.6 -0.5 . 1 53 LEU 7 34 72 20 27.8 -0.9 . 1 54 GLN 7 33 30 17 56.7 0.8 . 1 55 GLU 5 19 17 11 64.7 1.3 >sigma 1 56 GLU 5 18 28 8 28.6 -0.8 . 1 57 SER 4 20 30 8 26.7 -1.0 . 1 58 GLY 3 20 15 11 73.3 1.8 >sigma 1 59 LEU 7 33 70 27 38.6 -0.3 . 1 60 THR 4 27 33 18 54.5 0.7 . 1 61 VAL 5 35 60 25 41.7 -0.1 . 1 62 ASP 4 11 14 10 71.4 1.7 >sigma 1 63 ALA 3 14 13 12 92.3 2.9 >sigma 1 64 LEU 7 46 77 38 49.4 0.4 . 1 65 HIS 6 18 18 11 61.1 1.1 >sigma 1 66 LYS 7 8 21 4 19.0 -1.4 >sigma 1 67 VAL 5 29 46 20 43.5 0.0 . 1 68 GLY 3 19 24 11 45.8 0.2 . 1 69 GLN 7 13 20 8 40.0 -0.2 . 1 70 ILE 6 35 57 22 38.6 -0.3 . 1 71 VAL 5 26 40 18 45.0 0.1 . 1 72 PHE 7 19 49 15 30.6 -0.7 . 1 73 GLU 5 14 25 9 36.0 -0.4 . 1 74 PHE 7 20 28 13 46.4 0.2 . 1 75 VAL 5 24 28 13 46.4 0.2 . 1 76 GLY 3 8 6 4 66.7 1.4 >sigma 1 77 GLU 5 21 21 10 47.6 0.3 . 1 78 PRO 5 10 11 7 63.6 1.2 >sigma 1 79 GLU 5 17 22 12 54.5 0.7 . 1 80 LEU 7 23 35 14 40.0 -0.2 . 1 81 MET 6 20 38 13 34.2 -0.5 . 1 82 ASP 4 22 21 13 61.9 1.1 >sigma 1 83 VAL 5 20 42 14 33.3 -0.6 . 1 84 HIS 6 18 28 11 39.3 -0.2 . 1 85 VAL 5 32 54 19 35.2 -0.5 . 1 86 PHE 7 29 66 18 27.3 -0.9 . 1 87 CYS 4 21 26 12 46.2 0.2 . 1 88 THR 4 32 46 23 50.0 0.4 . 1 89 ASP 4 11 16 7 43.8 0.0 . 1 90 SER 4 14 11 8 72.7 1.7 >sigma 1 91 ILE 6 27 44 15 34.1 -0.5 . 1 92 GLN 7 23 24 16 66.7 1.4 >sigma 1 93 GLY 3 15 14 8 57.1 0.8 . 1 94 THR 4 9 18 5 27.8 -0.9 . 1 95 PRO 5 17 32 8 25.0 -1.0 >sigma 1 96 VAL 5 16 17 7 41.2 -0.1 . 1 97 GLU 5 11 31 5 16.1 -1.6 >sigma 1 98 SER 4 14 13 7 53.8 0.6 . 1 99 ASP 4 10 13 6 46.2 0.2 . 1 100 GLU 5 19 28 14 50.0 0.4 . 1 101 MET 6 25 40 16 40.0 -0.2 . 1 102 ARG 7 13 43 7 16.3 -1.6 >sigma 1 103 PRO 5 14 51 10 19.6 -1.4 >sigma 1 104 CYS 4 13 17 8 47.1 0.2 . 1 105 TRP 10 18 36 12 33.3 -0.6 . 1 106 PHE 7 19 24 11 45.8 0.2 . 1 107 GLN 7 15 31 11 35.5 -0.4 . 1 108 LEU 7 23 48 12 25.0 -1.0 >sigma 1 109 ASP 4 15 16 10 62.5 1.1 >sigma 1 110 GLN 7 11 20 5 25.0 -1.0 >sigma 1 111 ILE 6 30 64 20 31.3 -0.7 . 1 112 PRO 5 9 22 7 31.8 -0.7 . 1 113 PHE 7 28 56 20 35.7 -0.4 . 1 114 LYS 7 12 10 8 80.0 2.2 >sigma 1 115 ASP 4 12 22 9 40.9 -0.1 . 1 116 MET 6 27 54 19 35.2 -0.5 . 1 117 TRP 10 8 19 5 26.3 -1.0 . 1 118 PRO 5 15 22 8 36.4 -0.4 . 1 119 ASP 4 17 31 12 38.7 -0.2 . 1 120 ASP 4 19 31 13 41.9 -0.1 . 1 121 SER 4 11 24 8 33.3 -0.6 . 1 122 TYR 6 18 46 11 23.9 -1.1 >sigma 1 123 TRP 10 24 74 18 24.3 -1.1 >sigma 1 124 PHE 7 34 69 25 36.2 -0.4 . 1 125 PRO 5 15 23 11 47.8 0.3 . 1 126 LEU 7 17 44 10 22.7 -1.2 >sigma 1 127 LEU 7 32 59 19 32.2 -0.6 . 1 128 LEU 7 15 30 9 30.0 -0.8 . 1 129 GLN 7 17 21 11 52.4 0.5 . 1 130 LYS 7 8 12 7 58.3 0.9 . 1 131 LYS 7 9 19 7 36.8 -0.4 . 1 132 LYS 7 13 27 8 29.6 -0.8 . 1 133 PHE 7 17 36 10 27.8 -0.9 . 1 134 HIS 6 12 22 7 31.8 -0.7 . 1 135 GLY 3 21 21 13 61.9 1.1 >sigma 1 136 TYR 6 20 24 11 45.8 0.2 . 1 137 PHE 7 14 71 12 16.9 -1.5 >sigma 1 138 LYS 7 19 54 17 31.5 -0.7 . 1 139 PHE 7 20 49 15 30.6 -0.7 . 1 140 GLN 7 23 34 15 44.1 0.1 . 1 141 GLY 3 11 8 5 62.5 1.1 >sigma 1 142 GLN 7 8 16 5 31.3 -0.7 . 1 143 ASP 4 12 11 7 63.6 1.2 >sigma 1 144 THR 4 27 22 13 59.1 0.9 . 1 145 ILE 6 37 52 27 51.9 0.5 . 1 146 LEU 7 28 43 16 37.2 -0.3 . 1 147 ASP 4 21 24 12 50.0 0.4 . 1 148 TYR 6 14 32 10 31.3 -0.7 . 1 149 THR 4 15 18 9 50.0 0.4 . 1 150 LEU 7 16 41 11 26.8 -0.9 . 1 151 ARG 7 10 18 7 38.9 -0.2 . 1 152 GLU 5 10 14 8 57.1 0.8 . 1 153 VAL 5 15 31 10 32.3 -0.6 . 1 154 ASP 4 9 11 7 63.6 1.2 >sigma 1 155 THR 4 12 8 6 75.0 1.9 >sigma 1 156 VAL 5 6 3 3 100.0 3.3 >sigma stop_ save_
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