==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 27-OCT-97 2AE1 . COMPND 2 MOLECULE: TROPINONE REDUCTASE-II; . SOURCE 2 ORGANISM_SCIENTIFIC: DATURA STRAMONIUM; . AUTHOR K.NAKAJIMA,A.YAMASHITA,H.AKAMA,T.NAKATSU,H.KATO,T.HASHIMOTO, . 252 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12147.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 198 78.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 19 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 36.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A A 0 0 62 0, 0.0 5,-0.2 0, 0.0 7,-0.1 0.000 360.0 360.0 360.0 157.7 42.5 32.2 96.9 2 3 A G > - 0 0 27 1,-0.1 3,-1.5 229,-0.0 230,-0.2 -0.326 360.0 -96.3 -75.0 168.4 39.4 34.2 95.8 3 4 A R T 3 S+ 0 0 155 1,-0.3 229,-1.5 228,-0.1 230,-0.2 0.903 123.7 25.7 -52.1 -48.4 37.4 36.0 98.5 4 5 A W T 3 S+ 0 0 152 227,-0.1 2,-0.3 226,-0.1 -1,-0.3 -0.043 120.7 58.6-107.9 29.8 34.9 33.2 98.9 5 6 A N S < S- 0 0 49 -3,-1.5 27,-0.1 224,-0.1 227,-0.1 -0.940 70.3-127.5-149.2 174.3 37.0 30.2 97.8 6 7 A L > + 0 0 0 25,-1.9 3,-2.2 -2,-0.3 2,-0.3 -0.075 44.3 161.0-116.0 32.2 40.2 28.2 98.5 7 8 A E T 3 S+ 0 0 122 1,-0.3 26,-0.2 26,-0.1 25,-0.1 -0.373 73.8 5.5 -61.4 116.2 41.6 28.3 94.9 8 9 A G T 3 S+ 0 0 60 24,-1.4 2,-0.4 1,-0.3 -1,-0.3 0.439 96.9 133.8 90.2 1.1 45.3 27.4 95.0 9 10 A C < - 0 0 2 -3,-2.2 25,-1.4 23,-0.2 2,-0.4 -0.732 46.5-146.9 -90.1 128.7 45.3 26.7 98.8 10 11 A T E -a 34 0A 16 -2,-0.4 79,-2.4 23,-0.2 78,-1.1 -0.806 22.9-175.6 -93.9 134.3 47.0 23.5 99.9 11 12 A A E -ab 35 89A 0 23,-2.2 25,-2.8 -2,-0.4 2,-0.5 -0.970 22.9-154.6-137.4 148.4 45.5 21.8 102.9 12 13 A L E -ab 36 90A 0 77,-1.4 79,-2.9 -2,-0.3 2,-0.5 -0.981 12.4-173.2-119.3 127.1 46.1 18.9 105.2 13 14 A V E > -ab 37 91A 0 23,-2.3 25,-0.7 -2,-0.5 3,-0.6 -0.994 16.6-143.7-121.4 119.6 43.1 17.3 107.0 14 15 A T E 3 S+a 38 0A 2 77,-2.4 79,-0.4 -2,-0.5 25,-0.1 -0.743 81.5 12.9 -85.4 131.4 43.9 14.6 109.5 15 16 A G T 3 S+ 0 0 22 23,-1.2 3,-0.5 -2,-0.4 6,-0.4 0.900 74.0 147.6 74.5 46.2 41.4 11.8 109.6 16 17 A G < + 0 0 0 22,-0.7 23,-0.1 -3,-0.6 9,-0.1 0.211 38.2 99.7 -98.9 19.6 39.5 12.4 106.4 17 18 A S S S- 0 0 11 21,-0.4 2,-0.3 1,-0.1 -1,-0.2 0.603 93.6 -0.7 -78.6 -11.8 38.7 8.8 105.4 18 19 A R S >> S- 0 0 111 -3,-0.5 4,-1.4 30,-0.0 3,-0.6 -0.990 105.4 -0.0-167.2 168.0 35.2 9.0 106.8 19 20 A G H 3> S+ 0 0 9 -2,-0.3 4,-2.2 174,-0.3 5,-0.1 -0.151 120.5 0.7 52.8-126.0 32.4 11.0 108.5 20 21 A I H 3> S+ 0 0 31 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.957 137.0 47.9 -59.3 -55.1 33.3 14.6 109.5 21 22 A G H <> S+ 0 0 1 -3,-0.6 4,-2.2 -6,-0.4 -5,-0.2 0.857 110.4 54.0 -55.4 -38.2 36.9 14.5 108.1 22 23 A Y H X S+ 0 0 43 -4,-1.4 4,-2.0 -7,-0.2 -1,-0.2 0.938 109.6 47.6 -60.9 -47.4 35.5 13.0 104.9 23 24 A G H X S+ 0 0 7 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.883 110.7 51.9 -61.4 -40.2 33.1 15.9 104.6 24 25 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.848 108.5 50.6 -65.5 -37.0 35.9 18.4 105.3 25 26 A V H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.891 114.1 43.9 -69.1 -40.6 38.1 16.9 102.6 26 27 A E H X S+ 0 0 33 -4,-2.0 4,-3.2 2,-0.2 -2,-0.2 0.923 113.5 52.2 -69.0 -43.5 35.3 17.1 100.0 27 28 A E H < S+ 0 0 45 -4,-2.6 4,-0.2 1,-0.2 -2,-0.2 0.919 114.2 40.3 -57.8 -52.4 34.3 20.6 101.1 28 29 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.0 2,-0.2 3,-0.9 0.856 116.3 51.5 -67.7 -36.4 37.8 22.1 100.9 29 30 A A H ><5S+ 0 0 8 -4,-1.7 3,-2.6 1,-0.2 -2,-0.2 0.964 104.3 56.1 -65.2 -49.1 38.5 20.2 97.6 30 31 A S T 3<5S+ 0 0 66 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.492 104.1 56.0 -62.1 -5.3 35.2 21.4 96.0 31 32 A L T < 5S- 0 0 37 -3,-0.9 -25,-1.9 -4,-0.2 -1,-0.3 0.171 132.6 -87.6-110.6 12.8 36.4 25.0 96.7 32 33 A G T < 5S+ 0 0 28 -3,-2.6 -24,-1.4 1,-0.3 2,-0.3 0.536 81.5 137.9 96.3 11.2 39.6 24.5 94.8 33 34 A A < - 0 0 1 -5,-2.0 2,-0.8 -4,-0.2 25,-0.4 -0.658 51.1-135.7 -94.3 142.9 42.0 23.1 97.5 34 35 A S E -a 10 0A 25 -25,-1.4 -23,-2.2 -2,-0.3 2,-0.4 -0.883 33.6-159.0 -93.3 107.8 44.4 20.3 97.0 35 36 A V E -ac 11 59A 0 23,-1.9 25,-0.8 -2,-0.8 2,-0.5 -0.770 17.6-164.8 -97.9 136.6 43.9 18.2 100.1 36 37 A Y E +ac 12 60A 10 -25,-2.8 -23,-2.3 -2,-0.4 2,-0.3 -0.974 24.9 162.1-113.7 127.1 46.2 15.7 101.7 37 38 A T E -ac 13 61A 0 23,-2.2 25,-0.9 -2,-0.5 2,-0.3 -0.890 13.1-173.6-138.9 170.6 44.6 13.5 104.3 38 39 A a E +ac 14 62A 0 -25,-0.7 -23,-1.2 -2,-0.3 -22,-0.7 -0.976 8.6 173.7-159.4 169.8 45.3 10.2 106.0 39 40 A S E - c 0 63A 15 23,-0.9 25,-2.4 -2,-0.3 6,-0.0 -0.946 44.5 -99.5-165.8 177.7 44.0 7.5 108.3 40 41 A R S S+ 0 0 133 -2,-0.3 2,-0.5 23,-0.2 -1,-0.1 0.864 94.9 86.9 -79.1 -37.6 44.9 4.0 109.7 41 42 A N > - 0 0 75 1,-0.2 4,-1.3 -3,-0.1 -2,-0.1 -0.511 55.8-170.2 -71.1 113.8 42.7 2.1 107.4 42 43 A Q H > S+ 0 0 109 -2,-0.5 4,-1.4 1,-0.2 -1,-0.2 0.969 86.5 47.9 -64.9 -52.0 44.6 1.3 104.2 43 44 A K H > S+ 0 0 163 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.834 109.2 51.2 -58.6 -42.1 41.4 0.0 102.4 44 45 A E H > S+ 0 0 66 1,-0.2 4,-1.6 2,-0.2 3,-0.3 0.878 104.9 56.0 -67.6 -39.9 39.1 2.9 103.3 45 46 A L H X S+ 0 0 1 -4,-1.3 4,-2.7 1,-0.2 3,-0.2 0.922 106.3 50.2 -59.2 -45.9 41.4 5.7 102.2 46 47 A N H X S+ 0 0 81 -4,-1.4 4,-1.1 1,-0.2 -1,-0.2 0.744 108.3 52.3 -66.6 -25.1 41.7 4.2 98.6 47 48 A D H X S+ 0 0 96 -4,-0.9 4,-1.6 -3,-0.3 -1,-0.2 0.792 110.3 50.5 -77.9 -29.9 37.9 4.0 98.4 48 49 A C H X S+ 0 0 4 -4,-1.6 4,-3.3 -3,-0.2 -2,-0.2 0.953 107.9 50.4 -69.0 -51.8 37.8 7.6 99.4 49 50 A L H X S+ 0 0 15 -4,-2.7 4,-2.1 1,-0.2 5,-0.2 0.839 106.5 59.1 -55.1 -32.9 40.3 8.6 96.7 50 51 A T H X S+ 0 0 89 -4,-1.1 4,-0.6 -5,-0.2 -1,-0.2 0.962 114.0 34.2 -60.3 -52.7 38.1 6.7 94.3 51 52 A Q H X S+ 0 0 87 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.852 117.0 53.7 -72.7 -38.6 35.1 8.9 95.1 52 53 A W H ><>S+ 0 0 0 -4,-3.3 5,-1.9 1,-0.2 3,-0.5 0.957 113.4 40.5 -62.8 -53.2 37.1 12.2 95.6 53 54 A R H 3<5S+ 0 0 121 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.680 110.6 62.5 -69.6 -16.8 38.9 12.1 92.3 54 55 A S H 3<5S+ 0 0 99 -4,-0.6 -1,-0.2 -5,-0.2 -2,-0.2 0.829 104.2 45.0 -75.0 -37.0 35.6 10.9 90.8 55 56 A K T <<5S- 0 0 118 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.459 129.4-104.6 -83.4 -2.5 33.9 14.1 91.7 56 57 A G T 5 + 0 0 60 1,-0.3 -3,-0.2 -4,-0.3 -4,-0.1 0.227 66.3 158.8 98.2 -9.7 37.1 15.7 90.4 57 58 A F < - 0 0 32 -5,-1.9 2,-1.0 -6,-0.2 -1,-0.3 -0.134 43.2-129.7 -52.6 133.8 38.6 16.6 93.7 58 59 A K + 0 0 155 -25,-0.4 -23,-1.9 -29,-0.2 2,-0.2 -0.790 53.0 146.8 -87.0 101.8 42.4 17.2 93.8 59 60 A V E -c 35 0A 15 -2,-1.0 2,-0.2 -25,-0.2 -23,-0.2 -0.690 32.9-169.8-130.7-176.7 43.5 14.9 96.7 60 61 A E E -c 36 0A 69 -25,-0.8 -23,-2.2 -2,-0.2 2,-0.3 -0.856 12.2-178.4-173.0 141.3 46.2 12.7 98.0 61 62 A A E +c 37 0A 16 -2,-0.2 2,-0.2 -25,-0.2 -23,-0.2 -0.971 10.9 178.2-157.8 141.8 46.4 10.2 100.9 62 63 A S E -c 38 0A 41 -25,-0.9 -23,-0.9 -2,-0.3 2,-0.3 -0.769 41.9 -89.7-129.3 171.0 48.7 7.8 102.8 63 64 A V E +c 39 0A 58 -2,-0.2 2,-0.3 -25,-0.2 -23,-0.2 -0.668 48.0 178.2 -87.6 142.1 48.2 5.7 105.9 64 65 A a - 0 0 4 -25,-2.4 2,-0.4 -2,-0.3 8,-0.1 -0.970 31.1-155.3-143.5 154.9 49.1 7.2 109.2 65 66 A D > - 0 0 48 -2,-0.3 3,-2.3 3,-0.1 6,-0.2 -0.840 13.4-169.3-129.6 89.6 49.0 6.3 112.9 66 67 A L T 3 S+ 0 0 13 -2,-0.4 6,-0.1 1,-0.3 -1,-0.0 0.386 78.1 75.8 -65.5 5.9 48.8 9.7 114.7 67 68 A S T 3 S+ 0 0 42 52,-0.0 2,-0.5 53,-0.0 -1,-0.3 0.664 84.5 79.5 -87.5 -17.6 49.5 8.0 118.0 68 69 A S <> - 0 0 31 -3,-2.3 4,-2.0 1,-0.1 5,-0.2 -0.803 67.9-154.2 -97.2 124.8 53.1 7.8 117.0 69 70 A R H > S+ 0 0 145 -2,-0.5 4,-2.4 1,-0.2 5,-0.2 0.913 101.5 48.3 -59.0 -43.0 55.4 10.9 117.2 70 71 A S H > S+ 0 0 74 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.872 109.6 52.5 -65.3 -39.0 57.6 9.5 114.4 71 72 A E H > S+ 0 0 73 -6,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.834 111.5 47.2 -65.4 -34.7 54.5 8.7 112.3 72 73 A R H X S+ 0 0 8 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.894 112.3 48.1 -74.0 -41.0 53.4 12.3 112.7 73 74 A Q H X S+ 0 0 77 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.914 112.1 50.4 -64.6 -41.5 56.8 13.8 112.0 74 75 A E H X S+ 0 0 108 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.875 107.6 55.1 -62.9 -38.7 57.0 11.5 108.9 75 76 A L H X S+ 0 0 6 -4,-1.5 4,-2.9 2,-0.2 5,-0.3 0.950 106.6 48.5 -60.8 -51.5 53.6 12.8 107.8 76 77 A M H X S+ 0 0 3 -4,-2.2 4,-3.7 1,-0.2 5,-0.2 0.914 112.2 49.1 -58.0 -43.6 54.5 16.4 107.9 77 78 A N H X S+ 0 0 104 -4,-2.0 4,-0.7 1,-0.2 -1,-0.2 0.924 112.9 48.4 -59.6 -45.7 57.7 15.7 105.9 78 79 A T H X S+ 0 0 52 -4,-2.5 4,-1.4 1,-0.2 3,-0.4 0.914 119.4 37.0 -61.7 -45.8 55.6 13.8 103.4 79 80 A V H X S+ 0 0 1 -4,-2.9 4,-2.0 2,-0.2 6,-0.3 0.873 110.9 60.5 -75.5 -38.2 53.0 16.5 103.0 80 81 A A H <>S+ 0 0 15 -4,-3.7 5,-1.4 -5,-0.3 -1,-0.2 0.631 110.5 43.7 -63.5 -15.8 55.5 19.3 103.3 81 82 A N H ><5S+ 0 0 126 -4,-0.7 3,-0.9 -3,-0.4 -1,-0.2 0.756 106.2 59.8 -95.9 -35.4 57.0 17.9 100.2 82 83 A H H 3<5S+ 0 0 71 -4,-1.4 -2,-0.2 1,-0.3 -3,-0.1 0.843 115.4 35.5 -60.6 -34.5 53.7 17.3 98.4 83 84 A F T ><5S- 0 0 19 -4,-2.0 3,-0.6 -73,-0.0 -1,-0.3 0.327 115.1-114.0-102.5 5.1 53.0 21.0 98.6 84 85 A H T < 5S- 0 0 178 -3,-0.9 -3,-0.2 1,-0.2 -4,-0.1 0.699 73.6 -51.7 68.6 25.5 56.6 22.1 98.1 85 86 A G T 3 > - 0 0 93 -2,-0.3 3,-2.1 1,-0.1 4,-0.7 -0.306 43.2-106.7 -65.0 156.0 33.3 6.8 133.3 102 103 A A G >4 S+ 0 0 63 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.826 121.9 54.1 -55.3 -32.8 36.3 8.8 134.4 103 104 A K G 34 S+ 0 0 153 1,-0.2 -1,-0.3 0, 0.0 -2,-0.1 0.480 106.2 53.2 -82.1 -1.9 36.9 6.4 137.3 104 105 A D G <4 S+ 0 0 77 -3,-2.1 -1,-0.2 2,-0.1 -2,-0.2 0.449 78.8 112.4-107.1 -11.7 37.0 3.4 134.8 105 106 A Y << - 0 0 30 -4,-0.7 2,-0.2 -3,-0.6 -6,-0.0 -0.435 57.1-146.4 -64.4 138.4 39.6 4.7 132.4 106 107 A T > - 0 0 49 -2,-0.1 4,-2.8 1,-0.1 3,-0.2 -0.594 28.5-104.1 -98.8 171.4 42.9 2.7 132.5 107 108 A V H > S+ 0 0 112 1,-0.3 4,-2.6 2,-0.2 5,-0.3 0.903 125.8 53.4 -61.2 -38.7 46.3 4.1 132.0 108 109 A E H > S+ 0 0 140 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.809 110.7 48.2 -64.9 -32.1 46.3 2.6 128.5 109 110 A D H > S+ 0 0 23 -3,-0.2 4,-2.5 2,-0.2 5,-0.3 0.966 113.9 43.5 -70.6 -56.9 43.0 4.3 127.9 110 111 A Y H X S+ 0 0 119 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.933 114.6 49.1 -53.7 -54.2 44.1 7.8 129.1 111 112 A S H X S+ 0 0 70 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.865 113.2 48.6 -56.3 -39.3 47.4 7.7 127.4 112 113 A L H X S+ 0 0 68 -4,-1.2 4,-1.8 -5,-0.3 5,-0.2 0.895 114.0 42.8 -70.8 -45.0 45.8 6.6 124.1 113 114 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.4 0.927 114.7 50.6 -70.6 -40.1 43.0 9.2 124.1 114 115 A M H X>S+ 0 0 26 -4,-2.9 5,-1.7 -5,-0.3 4,-1.5 0.935 109.3 53.9 -60.6 -43.6 45.4 12.0 125.2 115 116 A S H <>S+ 0 0 12 -4,-1.9 5,-2.1 -5,-0.3 -1,-0.2 0.919 118.8 29.9 -56.9 -51.6 47.8 11.0 122.4 116 117 A I H <5S+ 0 0 7 -4,-1.8 -2,-0.2 3,-0.2 -1,-0.2 0.866 122.7 46.4 -80.4 -39.9 45.4 11.2 119.5 117 118 A N H <5S- 0 0 0 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.1 0.968 133.2 -1.0 -69.3 -55.3 42.9 13.9 120.7 118 119 A F T >X5S+ 0 0 38 -4,-1.5 4,-3.0 -5,-0.4 3,-0.5 0.891 128.2 49.2-101.6 -63.0 45.4 16.6 121.9 119 120 A E H 3> S+ 0 0 6 -3,-0.5 4,-1.0 2,-0.2 -2,-0.2 0.920 116.4 46.3 -71.3 -49.4 47.0 17.9 117.1 122 123 A Y H >X S+ 0 0 108 -4,-3.0 4,-2.0 2,-0.2 3,-1.5 0.988 114.7 47.9 -55.5 -59.4 49.4 20.1 119.1 123 124 A H H 3X S+ 0 0 25 -4,-2.9 4,-2.3 1,-0.3 5,-0.2 0.866 112.0 47.5 -50.6 -50.0 52.4 18.2 117.6 124 125 A L H 3X S+ 0 0 1 -4,-2.0 4,-1.2 -5,-0.2 -1,-0.3 0.665 109.1 57.2 -68.8 -16.8 51.2 18.4 114.0 125 126 A S H X S+ 0 0 0 -4,-1.2 4,-1.6 -5,-0.2 3,-1.1 0.805 90.6 88.3 -72.7 -27.4 53.2 22.4 110.3 129 130 A H H >X S+ 0 0 39 -4,-1.7 4,-2.6 1,-0.3 3,-0.5 0.808 82.0 51.9 -39.5 -57.3 54.1 25.9 111.5 130 131 A P H 3> S+ 0 0 70 0, 0.0 4,-1.2 0, 0.0 -1,-0.3 0.892 115.4 43.9 -52.3 -38.3 57.1 26.6 109.3 131 132 A F H <4 S+ 0 0 55 -3,-1.1 -44,-2.7 -4,-0.4 4,-0.4 0.720 111.9 50.8 -80.0 -26.0 55.0 25.7 106.2 132 133 A L H << S+ 0 0 0 -4,-1.6 4,-0.3 -3,-0.5 3,-0.2 0.870 114.4 45.1 -76.5 -38.9 51.9 27.6 107.3 133 134 A K H >< S+ 0 0 115 -4,-2.6 3,-0.6 -5,-0.2 -2,-0.2 0.761 111.9 52.7 -72.1 -30.0 54.1 30.7 107.9 134 135 A A T 3< S+ 0 0 56 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.631 97.6 67.2 -80.6 -14.4 55.9 30.1 104.6 135 136 A S T 3 S- 0 0 4 -4,-0.4 2,-0.4 -48,-0.4 -1,-0.2 0.613 96.9-139.1 -79.1 -12.9 52.5 30.0 102.9 136 137 A E S < S+ 0 0 160 -3,-0.6 2,-0.2 -4,-0.3 -1,-0.1 -0.042 91.7 52.2 77.6 -32.2 52.0 33.7 103.6 137 138 A R S S+ 0 0 51 -2,-0.4 2,-0.2 -5,-0.1 44,-0.1 -0.607 77.8 173.1-134.2 76.6 48.4 33.0 104.5 138 139 A G E - 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