==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-JUL-03 1OKG . COMPND 2 MOLECULE: POSSIBLE 3-MERCAPTOPYRUVATE SULFURTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR M.S.ALPHEY,W.N.HUNTER . 362 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17113.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 58.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 7.5 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 22 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 18.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 4 0 0 1 1 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 4 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 0 0 PARALLEL BRIDGES PER LADDER . 1 3 1 0 2 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 . 2 0 0 3 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 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 7 A A 0 0 148 0, 0.0 116,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 -61.9 -27.5 11.8 40.7 2 8 A P - 0 0 64 0, 0.0 114,-0.0 0, 0.0 115,-0.0 -0.294 360.0-138.0 -70.4 142.7 -27.4 8.5 38.6 3 9 A K S S+ 0 0 83 1,-0.3 114,-0.0 4,-0.0 0, 0.0 0.899 100.3 22.2 -61.9 -45.7 -29.5 5.5 39.7 4 10 A H S > S- 0 0 35 3,-0.1 3,-1.9 4,-0.0 -1,-0.3 -0.810 89.9-141.7-124.6 86.7 -26.8 3.0 38.9 5 11 A P T 3 S+ 0 0 99 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.186 82.2 4.8 -49.8 131.7 -23.4 4.8 39.0 6 12 A G T 3 S+ 0 0 52 1,-0.2 254,-0.3 2,-0.0 2,-0.2 0.238 106.7 110.6 79.8 -13.5 -21.0 3.5 36.3 7 13 A K < + 0 0 74 -3,-1.9 -1,-0.2 1,-0.1 -3,-0.1 -0.540 28.5 161.8 -90.6 157.3 -23.5 1.2 34.7 8 14 A V + 0 0 0 1,-0.2 112,-3.4 -2,-0.2 2,-0.2 0.368 68.6 63.1-129.6 -37.8 -25.3 1.3 31.3 9 15 A F E -a 120 0A 5 110,-0.2 2,-0.3 245,-0.2 -1,-0.2 -0.596 60.0-178.7 -87.7 151.2 -26.5 -2.3 31.0 10 16 A L E -a 121 0A 0 110,-1.9 112,-2.0 -2,-0.2 109,-0.0 -0.981 22.1-130.3-147.7 133.9 -28.9 -4.0 33.4 11 17 A D >> - 0 0 64 -2,-0.3 3,-1.2 110,-0.2 4,-0.7 -0.497 28.6-114.7 -77.3 152.5 -30.2 -7.6 33.5 12 18 A P H >> S+ 0 0 16 0, 0.0 4,-2.9 0, 0.0 3,-2.5 0.941 117.5 64.9 -46.4 -48.6 -34.0 -8.1 33.8 13 19 A S H 34 S+ 0 0 101 1,-0.3 4,-0.3 2,-0.2 118,-0.0 0.767 100.7 49.9 -45.6 -34.2 -33.2 -9.7 37.2 14 20 A E H <4 S+ 0 0 66 -3,-1.2 -1,-0.3 1,-0.1 0, 0.0 0.661 125.4 26.6 -80.4 -17.5 -32.0 -6.3 38.4 15 21 A V H X< S+ 0 0 3 -3,-2.5 3,-2.5 -4,-0.7 -2,-0.2 0.565 87.7 101.4-119.0 -15.6 -35.1 -4.5 37.2 16 22 A A T 3< S+ 0 0 34 -4,-2.9 3,-0.4 1,-0.3 118,-0.2 0.757 96.8 30.3 -51.8 -38.3 -38.0 -7.1 37.2 17 23 A D T 3 S+ 0 0 150 -4,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.227 119.0 57.8-106.2 11.3 -39.6 -5.9 40.5 18 24 A H X + 0 0 93 -3,-2.5 3,-1.0 1,-0.1 -2,-0.2 -0.017 65.8 123.7-126.3 28.6 -38.5 -2.3 40.0 19 25 A L G > + 0 0 20 -3,-0.4 3,-2.2 1,-0.2 -2,-0.1 0.900 66.9 59.3 -59.6 -48.9 -40.2 -1.7 36.6 20 26 A A G 3 S+ 0 0 89 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.725 93.0 71.8 -52.5 -25.3 -42.3 1.3 37.7 21 27 A E G < S+ 0 0 74 -3,-1.0 2,-0.3 -6,-0.2 -1,-0.3 0.487 95.4 61.0 -71.5 -6.4 -39.0 3.1 38.6 22 28 A Y S < S- 0 0 5 -3,-2.2 2,-0.7 68,-0.2 70,-0.2 -0.890 75.8-130.5-121.5 150.4 -38.0 3.5 34.9 23 29 A R E -b 92 0A 31 68,-2.8 70,-2.6 -2,-0.3 2,-0.4 -0.938 41.8-147.5 -88.9 116.2 -39.4 5.2 31.8 24 30 A I E -b 93 0A 1 -2,-0.7 26,-2.5 24,-0.5 2,-0.4 -0.723 15.9-167.8 -99.8 133.1 -39.2 2.3 29.4 25 31 A V E -bc 94 50A 0 68,-2.8 70,-2.1 -2,-0.4 2,-0.8 -0.976 14.3-148.9-129.2 125.8 -38.4 2.6 25.7 26 32 A D E +bc 95 51A 1 24,-2.9 26,-2.4 -2,-0.4 70,-0.2 -0.797 19.2 174.0 -92.0 107.0 -38.8 -0.0 23.0 27 33 A C + 0 0 0 68,-3.7 69,-0.2 -2,-0.8 70,-0.1 0.011 17.4 157.4-106.1 26.0 -36.1 0.7 20.3 28 34 A R + 0 0 5 67,-0.2 26,-0.3 9,-0.2 2,-0.3 -0.257 11.9 161.4 -59.7 135.3 -36.7 -2.4 18.2 29 35 A Y - 0 0 27 73,-0.4 2,-0.4 8,-0.1 68,-0.2 -0.986 26.8-156.1-154.8 147.7 -35.5 -1.9 14.7 30 36 A S - 0 0 26 3,-0.3 6,-0.2 -2,-0.3 5,-0.1 -0.998 14.5-147.4-130.7 137.9 -34.6 -4.0 11.7 31 37 A L S S+ 0 0 85 -2,-0.4 -1,-0.1 1,-0.1 3,-0.0 0.707 101.2 22.9 -71.9 -21.3 -32.3 -3.0 8.8 32 38 A K S S+ 0 0 198 1,-0.1 2,-0.5 2,-0.1 -1,-0.1 0.759 99.7 88.3-115.6 -41.0 -34.3 -5.0 6.3 33 39 A I S > S- 0 0 95 1,-0.1 3,-1.5 2,-0.0 -3,-0.3 -0.546 76.3-124.5 -75.3 115.3 -37.9 -5.6 7.7 34 40 A K T 3 S- 0 0 170 -2,-0.5 -1,-0.1 1,-0.3 5,-0.1 -0.320 88.2 -5.9 -55.2 131.1 -40.3 -2.9 6.7 35 41 A D T >> S+ 0 0 99 1,-0.1 4,-2.1 -5,-0.1 3,-0.9 0.578 90.7 162.3 57.3 14.9 -42.1 -1.3 9.7 36 42 A H T <4 + 0 0 25 -3,-1.5 2,-1.1 1,-0.2 -6,-0.2 -0.162 61.3 30.4 -53.3 155.1 -40.5 -3.8 12.1 37 43 A G T 3> S+ 0 0 0 1,-0.2 4,-1.5 -8,-0.1 -1,-0.2 -0.088 119.1 57.1 80.7 -42.8 -40.6 -2.8 15.7 38 44 A S T <4 S+ 0 0 44 -2,-1.1 -2,-0.2 -3,-0.9 -1,-0.2 0.771 112.0 42.5 -82.1 -34.1 -43.8 -0.8 15.1 39 45 A I T X S+ 0 0 95 -4,-2.1 4,-1.0 1,-0.1 -3,-0.2 0.864 120.4 42.9 -71.5 -39.0 -45.2 -4.2 13.8 40 46 A Q H > S+ 0 0 54 -5,-0.2 4,-1.9 1,-0.2 2,-1.5 0.816 103.0 67.1 -80.1 -34.2 -43.6 -6.0 16.8 41 47 A Y H < S+ 0 0 14 -4,-1.5 -1,-0.2 1,-0.2 4,-0.2 -0.719 105.4 42.4 -83.3 84.4 -44.5 -3.3 19.3 42 48 A A H 4 S+ 0 0 39 -2,-1.5 96,-2.9 94,-0.2 -1,-0.2 -0.204 106.4 58.6 167.5 -53.6 -48.2 -4.2 19.0 43 49 A K H < S- 0 0 157 -4,-1.0 2,-0.3 1,-0.3 -2,-0.2 0.945 131.9 -29.0 -54.8 -52.5 -48.0 -7.9 18.9 44 50 A E < + 0 0 59 -4,-1.9 2,-0.3 93,-0.1 -1,-0.3 -0.921 67.2 166.1-168.0 141.3 -46.3 -7.7 22.4 45 51 A H E -E 136 0B 0 91,-2.0 91,-2.6 -2,-0.3 3,-0.1 -0.970 47.2 -76.3-151.6 164.3 -44.1 -5.3 24.4 46 52 A V E > -E 135 0B 4 -2,-0.3 3,-1.6 89,-0.2 89,-0.3 -0.349 63.8 -94.5 -60.6 139.4 -42.9 -4.8 27.9 47 53 A K T 3 S+ 0 0 77 87,-3.0 -1,-0.1 1,-0.3 3,-0.1 -0.356 107.4 12.6 -63.9 135.8 -45.7 -3.3 30.1 48 54 A S T 3 S+ 0 0 53 1,-0.3 -24,-0.5 -3,-0.1 2,-0.3 0.495 95.8 140.5 76.0 10.9 -45.7 0.5 30.5 49 55 A A < - 0 0 2 -3,-1.6 -1,-0.3 -26,-0.1 -24,-0.2 -0.656 37.1-160.5 -89.9 135.4 -43.2 0.8 27.6 50 56 A I E -c 25 0A 28 -26,-2.5 -24,-2.9 -2,-0.3 2,-0.4 -0.568 24.3-116.5 -96.8 172.6 -43.3 3.5 25.0 51 57 A R E -c 26 0A 65 -26,-0.2 2,-0.4 -2,-0.2 -24,-0.2 -0.931 14.9-154.5-125.9 139.1 -41.5 3.1 21.7 52 58 A A - 0 0 0 -26,-2.4 2,-0.7 -2,-0.4 3,-0.1 -0.870 15.0-140.4-105.1 136.8 -38.7 4.9 19.8 53 59 A D >> - 0 0 29 -2,-0.4 4,-3.2 1,-0.2 5,-2.2 -0.861 3.4-157.2-100.2 113.0 -38.3 4.8 16.1 54 60 A V T 45S+ 0 0 1 -2,-0.7 -1,-0.2 -26,-0.3 5,-0.2 0.895 93.6 42.2 -50.8 -44.7 -34.7 4.5 15.0 55 61 A D T 45S+ 0 0 68 3,-0.2 6,-0.4 1,-0.1 -1,-0.2 0.813 129.6 21.9 -76.0 -33.2 -35.5 6.0 11.6 56 62 A T T 45S+ 0 0 103 -3,-0.2 -2,-0.2 4,-0.1 -1,-0.1 0.709 133.7 29.1-114.3 -24.8 -37.8 8.9 12.6 57 63 A N T <5S+ 0 0 38 -4,-3.2 -3,-0.2 15,-0.0 -2,-0.1 0.805 124.7 39.4 -99.1 -45.1 -37.0 9.6 16.2 58 64 A L S - 0 0 54 5,-0.3 3,-1.3 3,-0.3 5,-0.1 -0.957 17.1-138.1-119.2 140.6 -30.9 14.6 5.1 63 69 A P T 3 S+ 0 0 134 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.839 104.6 54.7 -61.4 -35.0 -31.0 15.0 1.3 64 70 A T T 3 S+ 0 0 128 -3,-0.0 2,-0.3 2,-0.0 -3,-0.0 -0.011 103.5 66.7 -91.7 25.2 -27.5 16.3 1.2 65 71 A S < - 0 0 29 -3,-1.3 -3,-0.3 2,-0.1 208,-0.1 -0.958 59.3-154.3-150.2 130.9 -25.9 13.3 3.1 66 72 A T + 0 0 72 -2,-0.3 208,-0.1 207,-0.2 207,-0.1 0.453 59.8 128.4 -74.0 -3.2 -25.4 9.6 2.4 67 73 A A - 0 0 3 1,-0.1 -5,-0.3 206,-0.1 -2,-0.1 -0.366 49.9-156.4 -52.6 131.7 -25.4 9.1 6.2 68 74 A R S S+ 0 0 47 201,-0.5 -1,-0.1 176,-0.4 -7,-0.1 0.813 84.7 13.6 -86.5 -32.6 -28.0 6.3 6.8 69 75 A H S S+ 0 0 4 200,-0.3 -1,-0.2 199,-0.3 -8,-0.1 -0.439 82.1 172.5-138.8 64.2 -28.8 7.2 10.5 70 76 A P - 0 0 13 0, 0.0 -10,-1.5 0, 0.0 199,-0.0 -0.340 45.8 -86.8 -69.2 153.4 -27.4 10.7 11.1 71 77 A L - 0 0 31 -12,-0.2 -12,-0.2 1,-0.1 -11,-0.1 -0.320 44.7-123.2 -54.8 141.6 -28.3 12.4 14.4 72 78 A P - 0 0 7 0, 0.0 -1,-0.1 0, 0.0 -12,-0.1 -0.440 45.0 -75.8 -75.2 161.9 -31.6 14.4 14.3 73 79 A P > - 0 0 49 0, 0.0 4,-1.9 0, 0.0 3,-0.4 -0.460 46.4-128.1 -55.5 134.5 -31.5 18.1 15.1 74 80 A X H > S+ 0 0 96 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.779 106.1 57.2 -59.1 -33.6 -31.2 18.2 19.0 75 81 A A H > S+ 0 0 74 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.876 108.1 47.8 -68.2 -39.0 -34.2 20.5 19.4 76 82 A E H > S+ 0 0 94 -3,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.907 112.8 47.5 -66.4 -45.6 -36.4 18.0 17.6 77 83 A F H X S+ 0 0 3 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.907 113.2 47.8 -61.5 -44.1 -35.2 15.0 19.6 78 84 A I H X S+ 0 0 15 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.926 109.0 54.5 -65.6 -43.5 -35.6 16.9 22.9 79 85 A D H X S+ 0 0 116 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.939 110.6 46.3 -50.0 -51.5 -39.1 18.0 21.9 80 86 A W H X S+ 0 0 37 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.849 111.2 53.1 -61.0 -37.5 -39.9 14.3 21.2 81 87 A C H ><>S+ 0 0 0 -4,-2.1 5,-3.2 2,-0.2 3,-0.6 0.916 111.1 44.8 -62.9 -47.4 -38.4 13.3 24.6 82 88 A X H ><5S+ 0 0 35 -4,-2.8 65,-2.7 1,-0.2 3,-2.1 0.933 107.3 58.5 -66.0 -43.7 -40.4 15.8 26.6 83 89 A A H 3<5S+ 0 0 49 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.746 112.8 42.4 -55.0 -24.1 -43.6 14.8 24.7 84 90 A N T <<5S- 0 0 34 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.202 118.6-106.3-112.0 15.5 -43.0 11.3 26.0 85 91 A G T < 5S+ 0 0 0 -3,-2.1 2,-0.8 1,-0.2 5,-0.4 0.778 75.8 135.6 67.0 28.8 -41.9 12.1 29.6 86 92 A X < + 0 0 4 -5,-3.2 -1,-0.2 1,-0.2 -4,-0.1 -0.552 33.3 108.4-102.7 64.3 -38.3 11.3 29.0 87 93 A A S S- 0 0 10 -2,-0.8 -1,-0.2 -5,-0.1 -5,-0.1 0.090 96.9 -78.9-135.2 21.7 -37.1 14.4 30.9 88 94 A G S S+ 0 0 43 2,-0.5 -2,-0.1 -3,-0.2 62,-0.0 0.564 95.8 110.8 97.0 11.2 -35.6 13.1 34.1 89 95 A E S S+ 0 0 90 -4,-0.3 -3,-0.1 1,-0.3 -4,-0.0 0.901 98.3 14.0 -73.1 -44.3 -38.4 12.3 36.5 90 96 A L S S- 0 0 52 -5,-0.4 -2,-0.5 27,-0.0 -1,-0.3 -0.902 92.9-103.4-120.5 155.2 -37.5 8.6 36.0 91 97 A P - 0 0 18 0, 0.0 -68,-2.8 0, 0.0 2,-0.3 -0.496 41.6-113.4 -68.2 145.9 -34.3 7.1 34.4 92 98 A V E -bd 23 118A 6 25,-2.5 27,-1.5 -70,-0.2 2,-0.5 -0.646 24.1-161.8 -83.3 139.7 -34.8 5.7 30.9 93 99 A L E -bd 24 119A 2 -70,-2.6 -68,-2.8 -2,-0.3 2,-0.3 -0.961 14.2-166.6-121.1 108.3 -34.6 2.0 30.4 94 100 A C E +bd 25 120A 0 25,-2.9 27,-2.1 -2,-0.5 2,-0.3 -0.671 10.5 172.0 -96.9 149.3 -34.0 1.1 26.7 95 101 A Y E +b 26 0A 0 -70,-2.1 -68,-3.7 -2,-0.3 2,-0.2 -0.986 7.4 168.5-147.1 156.1 -34.3 -2.2 25.0 96 102 A D - 0 0 0 -2,-0.3 29,-2.4 25,-0.3 3,-0.3 -0.701 47.9 -94.9-139.5-162.2 -34.3 -3.6 21.5 97 103 A D S S+ 0 0 34 5,-0.3 118,-0.2 27,-0.3 27,-0.1 0.008 110.7 58.3-115.3 31.0 -34.1 -7.2 20.0 98 104 A E S > S- 0 0 47 116,-0.1 3,-2.3 28,-0.0 -1,-0.2 -0.288 120.9 -88.6-146.9 51.8 -30.3 -7.5 19.4 99 105 A C T 3 S- 0 0 0 116,-0.3 24,-0.1 -3,-0.3 -2,-0.1 0.684 86.7 -51.7 54.3 29.7 -29.0 -6.9 22.9 100 106 A G T > >S+ 0 0 0 22,-0.1 5,-2.6 23,-0.1 3,-0.6 0.168 120.1 102.8 97.9 -16.1 -28.8 -3.1 22.6 101 107 A A T < 5S+ 0 0 0 -3,-2.3 150,-0.2 1,-0.2 149,-0.2 0.635 78.5 48.0 -74.2 -18.3 -26.8 -3.2 19.3 102 108 A X T 3 5S- 0 0 10 -4,-0.1 -73,-0.4 146,-0.1 -5,-0.3 -0.353 137.5 -32.9-129.1 49.0 -29.7 -2.4 17.1 103 109 A G T <>5S+ 0 0 0 -3,-0.6 4,-1.9 144,-0.2 5,-0.2 -0.211 118.5 79.0 138.2 -44.7 -31.5 0.7 18.6 104 110 A G H >5S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -3,-0.2 0.938 97.2 41.2 -62.1 -57.7 -31.2 0.5 22.3 105 111 A C H > S+ 0 0 1 -6,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.967 108.0 41.4 -58.8 -51.1 -28.3 4.4 20.3 107 113 A L H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 5,-0.3 0.957 115.7 51.2 -59.9 -50.4 -31.1 5.9 22.4 108 114 A W H X S+ 0 0 2 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.941 108.1 52.4 -48.1 -52.3 -28.9 5.4 25.5 109 115 A W H X S+ 0 0 0 -4,-3.6 4,-2.1 1,-0.2 -1,-0.2 0.895 111.6 46.6 -53.4 -44.0 -26.0 7.2 23.7 110 116 A X H X S+ 0 0 0 -4,-2.1 4,-0.8 2,-0.2 -1,-0.2 0.931 114.5 44.0 -68.4 -48.6 -28.2 10.2 22.9 111 117 A L H >X>S+ 0 0 1 -4,-2.6 5,-2.2 1,-0.2 3,-1.0 0.935 115.4 49.8 -60.2 -47.6 -29.8 10.6 26.3 112 118 A N H ><5S+ 0 0 48 -4,-2.9 3,-1.3 -5,-0.3 -2,-0.2 0.874 104.1 58.1 -60.8 -37.5 -26.5 10.1 28.0 113 119 A S H 3<5S+ 0 0 7 -4,-2.1 44,-0.6 -5,-0.3 -1,-0.2 0.727 106.4 51.3 -67.6 -18.3 -24.8 12.7 25.7 114 120 A L H <<5S- 0 0 0 -3,-1.0 39,-3.3 -4,-0.8 -1,-0.3 0.522 124.6-103.1 -91.0 -11.5 -27.4 15.2 27.0 115 121 A G T <<5S+ 0 0 45 -3,-1.3 -3,-0.2 -4,-0.6 -2,-0.1 0.497 76.3 137.1 100.8 5.0 -26.7 14.5 30.7 116 122 A A < - 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