NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
394218 | 1qxn | 4776 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1qxn save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 276 _NOE_completeness_stats.Total_atom_count 4338 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1506 _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 41.1 _NOE_completeness_stats.Constraint_unexpanded_count 4851 _NOE_completeness_stats.Constraint_count 6155 _NOE_completeness_stats.Constraint_exp_unfiltered_count 4420 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 44 _NOE_completeness_stats.Constraint_intraresidue_count 1596 _NOE_completeness_stats.Constraint_surplus_count 486 _NOE_completeness_stats.Constraint_observed_count 4029 _NOE_completeness_stats.Constraint_expected_count 4130 _NOE_completeness_stats.Constraint_matched_count 1696 _NOE_completeness_stats.Constraint_unmatched_count 2333 _NOE_completeness_stats.Constraint_exp_nonobs_count 2434 _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 1282 1184 711 60.1 1.2 >sigma medium-range 930 832 301 36.2 -0.1 . long-range 1583 1792 622 34.7 -0.2 . intermolecular 234 322 62 19.3 -1.0 >sigma 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 66 28 6 5 12 4 1 0 0 0 . 0 42.4 42.4 shell 2.00 2.50 397 244 4 66 91 49 17 5 2 5 . 5 61.5 58.7 shell 2.50 3.00 748 362 4 21 102 110 59 27 17 5 . 17 48.4 52.4 shell 3.00 3.50 1098 418 2 6 36 68 93 95 60 22 . 36 38.1 45.6 shell 3.50 4.00 1821 644 0 4 29 47 77 131 125 76 . 155 35.4 41.1 shell 4.00 4.50 2745 632 0 8 18 16 73 70 110 87 . 250 23.0 33.9 shell 4.50 5.00 3802 549 0 0 8 24 24 40 78 86 . 289 14.4 26.9 shell 5.00 5.50 4786 467 0 1 6 6 19 34 62 62 . 277 9.8 21.6 shell 5.50 6.00 5438 301 0 2 2 4 5 16 31 34 . 207 5.5 17.4 shell 6.00 6.50 6109 158 0 0 0 2 2 4 13 21 . 116 2.6 14.1 shell 6.50 7.00 7099 94 0 0 0 0 4 7 3 21 . 59 1.3 11.4 shell 7.00 7.50 7713 55 0 0 0 0 1 2 11 3 . 38 0.7 9.4 shell 7.50 8.00 8850 43 0 0 0 0 2 0 0 6 . 35 0.5 7.9 shell 8.00 8.50 9501 24 0 0 0 0 0 0 6 4 . 14 0.3 6.7 shell 8.50 9.00 9920 5 0 0 0 0 0 0 0 1 . 4 0.1 5.7 sums . . 70093 4024 16 113 304 330 377 431 518 433 . 1,502 . . 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 -2.0 >sigma 1 2 ASP 4 0 5 0 0.0 -2.0 >sigma 1 3 MET 6 11 31 7 22.6 -0.9 . 1 4 GLY 3 14 17 7 41.2 0.1 . 1 5 GLU 5 16 14 8 57.1 0.9 . 1 6 LYS 7 19 22 9 40.9 0.1 . 1 7 PHE 7 68 66 25 37.9 -0.1 . 1 8 ASP 4 27 27 16 59.3 1.0 . 1 9 ALA 3 16 12 8 66.7 1.4 >sigma 1 10 THR 4 28 18 15 83.3 2.2 >sigma 1 11 PHE 7 75 70 23 32.9 -0.3 . 1 12 LYS 7 31 42 13 31.0 -0.4 . 1 13 ALA 3 32 15 14 93.3 2.7 >sigma 1 14 GLN 7 31 30 10 33.3 -0.3 . 1 15 VAL 5 62 32 18 56.3 0.8 . 1 16 LYS 7 27 22 12 54.5 0.7 . 1 17 ALA 3 19 14 5 35.7 -0.2 . 1 18 ALA 3 27 24 13 54.2 0.7 . 1 19 LYS 7 23 36 10 27.8 -0.6 . 1 20 ALA 3 27 19 12 63.2 1.2 >sigma 1 21 ASP 4 21 22 10 45.5 0.3 . 1 22 MET 6 22 42 4 9.5 -1.5 >sigma 1 23 VAL 5 34 27 15 55.6 0.8 . 1 24 MET 6 46 35 14 40.0 0.0 . 1 25 LEU 7 58 43 20 46.5 0.3 . 1 26 SER 4 23 20 8 40.0 0.0 . 1 27 PRO 5 37 52 18 34.6 -0.3 . 1 28 LYS 7 25 33 11 33.3 -0.3 . 1 29 ASP 4 28 24 12 50.0 0.5 . 1 30 ALA 3 55 34 21 61.8 1.1 >sigma 1 31 TYR 6 57 54 26 48.1 0.4 . 1 32 LYS 7 20 22 8 36.4 -0.2 . 1 33 LEU 7 49 55 26 47.3 0.4 . 1 34 LEU 7 64 69 28 40.6 0.0 . 1 35 GLN 7 22 20 8 40.0 0.0 . 1 36 GLU 5 14 17 7 41.2 0.1 . 1 37 ASN 6 32 34 16 47.1 0.4 . 1 38 PRO 5 11 17 7 41.2 0.1 . 1 39 ASP 4 19 21 8 38.1 -0.1 . 1 40 ILE 6 68 63 29 46.0 0.3 . 1 41 THR 4 47 35 27 77.1 1.9 >sigma 1 42 LEU 7 82 72 28 38.9 -0.0 . 1 43 ILE 6 57 62 28 45.2 0.3 . 1 44 ASP 4 21 32 12 37.5 -0.1 . 1 45 VAL 5 30 34 17 50.0 0.5 . 1 46 ARG 7 13 29 6 20.7 -1.0 . 1 47 ASP 4 12 23 6 26.1 -0.7 . 1 48 PRO 5 14 18 9 50.0 0.5 . 1 49 ASP 4 29 25 13 52.0 0.6 . 1 50 GLU 5 22 31 10 32.3 -0.4 . 1 51 LEU 7 49 49 19 38.8 -0.0 . 1 52 LYS 7 23 17 8 47.1 0.4 . 1 53 ALA 3 20 13 9 69.2 1.5 >sigma 1 54 MET 6 20 16 10 62.5 1.1 >sigma 1 55 GLY 3 20 16 8 50.0 0.5 . 1 56 LYS 7 39 48 15 31.3 -0.4 . 1 57 PRO 5 36 44 21 47.7 0.4 . 1 58 ASP 4 40 28 18 64.3 1.2 >sigma 1 59 VAL 5 52 52 26 50.0 0.5 . 1 60 LYS 7 23 23 10 43.5 0.2 . 1 61 ASN 6 43 26 21 80.8 2.1 >sigma 1 62 TYR 6 68 45 28 62.2 1.1 >sigma 1 63 LYS 7 37 51 13 25.5 -0.7 . 1 64 HIS 6 35 23 14 60.9 1.1 >sigma 1 65 MET 6 32 53 13 24.5 -0.8 . 1 66 SER 4 11 12 4 33.3 -0.3 . 1 67 ARG 7 11 9 2 22.2 -0.9 . 1 68 GLY 3 8 9 5 55.6 0.8 . 1 69 LYS 7 7 8 4 50.0 0.5 . 1 70 LEU 7 44 61 17 27.9 -0.6 . 1 71 GLU 5 15 41 5 12.2 -1.4 >sigma 1 72 PRO 5 4 24 3 12.5 -1.4 >sigma 1 73 LEU 7 26 41 15 36.6 -0.2 . 1 74 LEU 7 75 67 26 38.8 -0.0 . 1 75 ALA 3 33 30 14 46.7 0.3 . 1 76 LYS 7 20 22 12 54.5 0.7 . 1 77 SER 4 26 20 5 25.0 -0.7 . 1 78 GLY 3 6 8 3 37.5 -0.1 . 1 79 LEU 7 52 62 17 27.4 -0.6 . 1 80 ASP 4 18 24 6 25.0 -0.7 . 1 81 PRO 5 18 33 11 33.3 -0.3 . 1 82 GLU 5 19 20 10 50.0 0.5 . 1 83 LYS 7 17 34 8 23.5 -0.8 . 1 84 PRO 5 27 36 8 22.2 -0.9 . 1 85 VAL 5 63 50 30 60.0 1.0 >sigma 1 86 VAL 5 79 61 29 47.5 0.4 . 1 87 VAL 5 63 54 19 35.2 -0.2 . 1 88 PHE 7 49 68 21 30.9 -0.4 . 1 89 CYS 4 13 20 6 30.0 -0.5 . 1 90 LYS 7 0 13 0 0.0 -2.0 >sigma 1 91 THR 4 0 11 0 0.0 -2.0 >sigma 1 92 ALA 3 0 12 0 0.0 -2.0 >sigma 1 93 ALA 3 0 8 0 0.0 -2.0 >sigma 1 94 ARG 7 0 9 0 0.0 -2.0 >sigma 1 95 ALA 3 26 30 15 50.0 0.5 . 1 96 ALA 3 41 26 11 42.3 0.1 . 1 97 LEU 7 40 22 13 59.1 1.0 . 1 98 ALA 3 26 27 17 63.0 1.2 >sigma 1 99 GLY 3 27 26 8 30.8 -0.4 . 1 100 LYS 7 36 38 13 34.2 -0.3 . 1 101 THR 4 34 32 10 31.3 -0.4 . 1 102 LEU 7 63 65 28 43.1 0.2 . 1 103 ARG 7 36 40 18 45.0 0.3 . 1 104 GLU 5 25 21 9 42.9 0.2 . 1 105 TYR 6 58 45 24 53.3 0.7 . 1 106 GLY 3 26 9 9 100.0 3.0 >sigma 1 107 PHE 7 66 60 27 45.0 0.3 . 1 108 LYS 7 24 16 8 50.0 0.5 . 1 109 THR 4 29 18 9 50.0 0.5 . 1 110 ILE 6 63 61 23 37.7 -0.1 . 1 111 TYR 6 103 61 40 65.6 1.3 >sigma 1 112 ASN 6 41 43 18 41.9 0.1 . 1 113 SER 4 18 25 6 24.0 -0.8 . 1 114 GLU 5 26 19 9 47.4 0.4 . 1 115 GLY 3 17 17 7 41.2 0.1 . 1 116 GLY 3 14 20 8 40.0 0.0 . 1 117 MET 6 11 26 6 23.1 -0.8 . 1 118 ASP 4 14 11 6 54.5 0.7 . 1 119 LYS 7 29 37 9 24.3 -0.8 . 1 120 TRP 10 84 89 39 43.8 0.2 . 1 121 LEU 7 27 25 10 40.0 0.0 . 1 122 GLU 5 20 20 10 50.0 0.5 . 1 123 GLU 5 19 32 11 34.4 -0.3 . 1 124 GLY 3 18 9 8 88.9 2.5 >sigma 1 125 LEU 7 59 50 23 46.0 0.3 . 1 126 PRO 5 26 25 12 48.0 0.4 . 1 127 SER 4 18 20 9 45.0 0.3 . 1 128 LEU 7 38 33 17 51.5 0.6 . 1 129 ASP 4 14 10 6 60.0 1.0 >sigma 1 130 ARG 7 4 4 2 50.0 0.5 . 1 131 SER 4 0 5 0 0.0 -2.0 >sigma 1 132 HIS 6 0 5 0 0.0 -2.0 >sigma 1 133 HIS 6 0 5 0 0.0 -2.0 >sigma 1 134 HIS 6 0 6 0 0.0 -2.0 >sigma 1 135 HIS 6 0 5 0 0.0 -2.0 >sigma 1 136 HIS 6 0 6 0 0.0 -2.0 >sigma 1 137 HIS 6 0 4 0 0.0 -2.0 >sigma 2 1 ALA 3 0 2 0 0.0 -2.0 >sigma 2 2 ASP 4 0 7 0 0.0 -2.0 >sigma 2 3 MET 6 11 33 7 21.2 -0.9 . 2 4 GLY 3 15 18 7 38.9 -0.0 . 2 5 GLU 5 16 13 8 61.5 1.1 >sigma 2 6 LYS 7 18 21 9 42.9 0.2 . 2 7 PHE 7 69 70 25 35.7 -0.2 . 2 8 ASP 4 27 24 15 62.5 1.1 >sigma 2 9 ALA 3 17 11 7 63.6 1.2 >sigma 2 10 THR 4 28 18 15 83.3 2.2 >sigma 2 11 PHE 7 74 72 23 31.9 -0.4 . 2 12 LYS 7 31 36 13 36.1 -0.2 . 2 13 ALA 3 33 16 14 87.5 2.4 >sigma 2 14 GLN 7 31 24 10 41.7 0.1 . 2 15 VAL 5 54 32 18 56.3 0.8 . 2 16 LYS 7 27 29 14 48.3 0.4 . 2 17 ALA 3 18 15 6 40.0 0.0 . 2 18 ALA 3 24 24 12 50.0 0.5 . 2 19 LYS 7 23 41 11 26.8 -0.6 . 2 20 ALA 3 27 19 12 63.2 1.2 >sigma 2 21 ASP 4 21 18 8 44.4 0.2 . 2 22 MET 6 22 43 4 9.3 -1.5 >sigma 2 23 VAL 5 34 28 15 53.6 0.7 . 2 24 MET 6 46 35 15 42.9 0.2 . 2 25 LEU 7 58 44 20 45.5 0.3 . 2 26 SER 4 23 21 9 42.9 0.2 . 2 27 PRO 5 37 50 17 34.0 -0.3 . 2 28 LYS 7 25 33 11 33.3 -0.3 . 2 29 ASP 4 28 25 13 52.0 0.6 . 2 30 ALA 3 55 35 21 60.0 1.0 >sigma 2 31 TYR 6 57 54 27 50.0 0.5 . 2 32 LYS 7 20 22 8 36.4 -0.2 . 2 33 LEU 7 49 57 28 49.1 0.5 . 2 34 LEU 7 63 71 30 42.3 0.1 . 2 35 GLN 7 22 24 8 33.3 -0.3 . 2 36 GLU 5 14 15 6 40.0 0.0 . 2 37 ASN 6 32 32 16 50.0 0.5 . 2 38 PRO 5 11 11 6 54.5 0.7 . 2 39 ASP 4 19 17 8 47.1 0.4 . 2 40 ILE 6 68 67 29 43.3 0.2 . 2 41 THR 4 47 32 23 71.9 1.6 >sigma 2 42 LEU 7 82 70 27 38.6 -0.1 . 2 43 ILE 6 57 58 28 48.3 0.4 . 2 44 ASP 4 21 30 11 36.7 -0.2 . 2 45 VAL 5 30 35 17 48.6 0.4 . 2 46 ARG 7 13 30 5 16.7 -1.2 >sigma 2 47 ASP 4 12 19 5 26.3 -0.7 . 2 48 PRO 5 14 18 9 50.0 0.5 . 2 49 ASP 4 27 25 11 44.0 0.2 . 2 50 GLU 5 22 31 9 29.0 -0.5 . 2 51 LEU 7 49 50 19 38.0 -0.1 . 2 52 LYS 7 23 19 8 42.1 0.1 . 2 53 ALA 3 20 15 9 60.0 1.0 >sigma 2 54 MET 6 20 21 10 47.6 0.4 . 2 55 GLY 3 20 17 8 47.1 0.4 . 2 56 LYS 7 40 47 15 31.9 -0.4 . 2 57 PRO 5 36 43 21 48.8 0.5 . 2 58 ASP 4 43 28 19 67.9 1.4 >sigma 2 59 VAL 5 52 50 26 52.0 0.6 . 2 60 LYS 7 23 19 9 47.4 0.4 . 2 61 ASN 6 43 25 20 80.0 2.0 >sigma 2 62 TYR 6 68 45 28 62.2 1.1 >sigma 2 63 LYS 7 37 46 14 30.4 -0.5 . 2 64 HIS 6 35 20 13 65.0 1.3 >sigma 2 65 MET 6 32 54 13 24.1 -0.8 . 2 66 SER 4 11 12 4 33.3 -0.3 . 2 67 ARG 7 10 10 4 40.0 0.0 . 2 68 GLY 3 8 9 5 55.6 0.8 . 2 69 LYS 7 7 10 4 40.0 0.0 . 2 70 LEU 7 43 62 18 29.0 -0.5 . 2 71 GLU 5 14 49 5 10.2 -1.5 >sigma 2 72 PRO 5 4 23 3 13.0 -1.3 >sigma 2 73 LEU 7 25 39 15 38.5 -0.1 . 2 74 LEU 7 73 65 25 38.5 -0.1 . 2 75 ALA 3 28 27 12 44.4 0.2 . 2 76 LYS 7 20 23 13 56.5 0.8 . 2 77 SER 4 25 24 7 29.2 -0.5 . 2 78 GLY 3 6 9 3 33.3 -0.3 . 2 79 LEU 7 51 60 19 31.7 -0.4 . 2 80 ASP 4 18 25 8 32.0 -0.4 . 2 81 PRO 5 19 35 12 34.3 -0.3 . 2 82 GLU 5 18 18 11 61.1 1.1 >sigma 2 83 LYS 7 17 28 9 32.1 -0.4 . 2 84 PRO 5 27 42 9 21.4 -0.9 . 2 85 VAL 5 61 51 31 60.8 1.1 >sigma 2 86 VAL 5 79 60 29 48.3 0.4 . 2 87 VAL 5 62 53 18 34.0 -0.3 . 2 88 PHE 7 49 65 20 30.8 -0.4 . 2 89 CYS 4 13 17 6 35.3 -0.2 . 2 90 LYS 7 0 12 0 0.0 -2.0 >sigma 2 91 THR 4 0 10 0 0.0 -2.0 >sigma 2 92 ALA 3 0 11 0 0.0 -2.0 >sigma 2 93 ALA 3 0 8 0 0.0 -2.0 >sigma 2 94 ARG 7 0 8 0 0.0 -2.0 >sigma 2 95 ALA 3 26 34 15 44.1 0.2 . 2 96 ALA 3 40 27 13 48.1 0.4 . 2 97 LEU 7 37 26 13 50.0 0.5 . 2 98 ALA 3 26 28 17 60.7 1.1 >sigma 2 99 GLY 3 27 28 9 32.1 -0.4 . 2 100 LYS 7 36 43 13 30.2 -0.5 . 2 101 THR 4 31 37 11 29.7 -0.5 . 2 102 LEU 7 60 68 28 41.2 0.1 . 2 103 ARG 7 35 43 18 41.9 0.1 . 2 104 GLU 5 25 29 11 37.9 -0.1 . 2 105 TYR 6 58 46 26 56.5 0.8 . 2 106 GLY 3 25 10 10 100.0 3.0 >sigma 2 107 PHE 7 66 62 30 48.4 0.4 . 2 108 LYS 7 24 18 8 44.4 0.2 . 2 109 THR 4 29 21 9 42.9 0.2 . 2 110 ILE 6 62 64 24 37.5 -0.1 . 2 111 TYR 6 103 63 42 66.7 1.4 >sigma 2 112 ASN 6 41 45 19 42.2 0.1 . 2 113 SER 4 18 24 6 25.0 -0.7 . 2 114 GLU 5 26 19 9 47.4 0.4 . 2 115 GLY 3 17 15 7 46.7 0.3 . 2 116 GLY 3 14 19 8 42.1 0.1 . 2 117 MET 6 11 36 6 16.7 -1.2 >sigma 2 118 ASP 4 14 12 6 50.0 0.5 . 2 119 LYS 7 29 37 9 24.3 -0.8 . 2 120 TRP 10 84 90 38 42.2 0.1 . 2 121 LEU 7 27 25 9 36.0 -0.2 . 2 122 GLU 5 20 20 9 45.0 0.3 . 2 123 GLU 5 19 32 9 28.1 -0.6 . 2 124 GLY 3 18 8 7 87.5 2.4 >sigma 2 125 LEU 7 59 53 24 45.3 0.3 . 2 126 PRO 5 26 26 12 46.2 0.3 . 2 127 SER 4 18 22 9 40.9 0.1 . 2 128 LEU 7 42 33 20 60.6 1.0 >sigma 2 129 ASP 4 14 10 6 60.0 1.0 >sigma 2 130 ARG 7 4 5 2 40.0 0.0 . 2 131 SER 4 0 7 0 0.0 -2.0 >sigma 2 132 HIS 6 0 6 0 0.0 -2.0 >sigma 2 133 HIS 6 0 7 0 0.0 -2.0 >sigma 2 134 HIS 6 0 6 0 0.0 -2.0 >sigma 2 135 HIS 6 0 5 0 0.0 -2.0 >sigma 2 136 HIS 6 0 6 0 0.0 -2.0 >sigma 2 137 HIS 6 0 4 0 0.0 -2.0 >sigma stop_ save_
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