==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-MAY-00 1EZR . COMPND 2 MOLECULE: NUCLEOSIDE HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR W.SHI,V.L.SCHRAMM,S.C.ALMO . 1248 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46154.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 816 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 124 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 57 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 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 . 96 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 98 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 374 30.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 0.6 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 7 5 0 0 8 4 4 4 4 0 4 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 8 4 4 0 4 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 . 10 0 7 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 0 0 4 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 P 0 0 100 0, 0.0 2,-0.5 0, 0.0 26,-0.3 0.000 360.0 360.0 360.0 139.5 17.8 13.9 1.3 2 3 A R E -a 27 0A 55 24,-3.3 26,-2.7 245,-0.1 2,-0.3 -0.659 360.0-135.2 -79.6 121.0 14.6 12.3 2.7 3 4 A K E +ab 28 120A 46 116,-0.6 118,-2.3 -2,-0.5 2,-0.3 -0.598 34.1 167.5 -78.0 131.8 11.5 14.3 1.7 4 5 A I E -ab 29 121A 0 24,-1.9 26,-2.7 -2,-0.3 27,-0.6 -0.905 33.2-139.6-141.2 167.3 9.0 14.9 4.5 5 6 A I E -ab 31 122A 1 116,-1.5 118,-2.3 -2,-0.3 2,-0.9 -0.997 19.5-147.6-129.9 123.4 5.9 16.9 5.5 6 7 A L E -ab 32 123A 0 25,-2.2 27,-1.5 -2,-0.4 2,-0.6 -0.814 13.1-172.9 -99.6 102.2 5.8 18.2 9.1 7 8 A D E +ab 33 124A 1 116,-0.9 118,-2.9 -2,-0.9 119,-0.3 -0.833 29.1 143.3 -92.8 119.4 2.2 18.3 10.4 8 9 A C E -a 34 0A 0 25,-2.6 27,-2.2 -2,-0.6 118,-0.2 -0.846 57.8-129.3-148.6-177.1 2.2 20.0 13.8 9 10 A D - 0 0 25 116,-0.3 29,-0.2 -2,-0.3 5,-0.2 -0.484 50.6-122.9-136.9 59.5 0.8 22.3 16.4 10 11 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 37,-0.1 0.391 55.7 135.7 -15.4 110.8 3.8 24.5 17.3 11 12 A G S > S- 0 0 19 36,-0.1 4,-2.9 75,-0.1 3,-0.4 -0.774 80.0 -76.0-147.2 169.5 4.8 24.6 20.9 12 13 A I H > S+ 0 0 20 -2,-0.3 4,-3.1 1,-0.2 5,-0.3 0.885 134.6 55.6 -44.7 -46.7 8.5 24.3 21.7 13 14 A D H > S+ 0 0 29 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.939 111.6 41.9 -50.2 -54.7 8.5 20.6 20.9 14 15 A D H > S+ 0 0 9 -3,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.908 112.7 56.2 -60.9 -41.5 7.1 21.2 17.5 15 16 A A H X S+ 0 0 2 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.928 106.4 48.5 -56.9 -48.2 9.5 24.2 17.1 16 17 A V H X S+ 0 0 1 -4,-3.1 4,-3.1 1,-0.2 -1,-0.2 0.889 108.3 55.6 -60.3 -38.6 12.5 22.1 17.8 17 18 A A H X S+ 0 0 0 -4,-1.9 4,-2.6 -5,-0.3 -1,-0.2 0.916 107.6 49.1 -59.2 -43.6 11.3 19.6 15.3 18 19 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.906 111.0 49.8 -62.7 -44.4 11.1 22.3 12.7 19 20 A F H X S+ 0 0 4 -4,-2.5 4,-3.7 1,-0.2 5,-0.3 0.962 112.6 47.3 -59.8 -49.8 14.7 23.4 13.5 20 21 A L H X S+ 0 0 2 -4,-3.1 4,-1.9 2,-0.2 -2,-0.2 0.889 113.4 47.5 -59.8 -41.4 15.9 19.8 13.3 21 22 A A H < S+ 0 0 0 -4,-2.6 6,-0.3 -5,-0.2 8,-0.2 0.961 118.9 40.0 -63.9 -51.2 14.2 19.2 10.0 22 23 A H H < S+ 0 0 71 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.948 117.4 48.1 -61.6 -53.8 15.4 22.4 8.5 23 24 A G H < S+ 0 0 9 -4,-3.7 -1,-0.2 -5,-0.3 -2,-0.2 0.798 94.7 85.6 -61.7 -32.1 18.9 22.3 9.9 24 25 A N >< - 0 0 9 -4,-1.9 3,-1.0 -5,-0.3 278,-0.0 -0.578 64.7-153.4 -80.0 130.6 19.6 18.7 8.9 25 26 A P T 3 S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.734 93.1 64.7 -69.7 -23.0 21.0 18.1 5.4 26 27 A E T 3 S+ 0 0 98 -25,-0.1 -24,-3.3 2,-0.0 2,-0.4 0.616 96.2 69.0 -76.2 -13.3 19.5 14.6 5.3 27 28 A I E < -a 2 0A 11 -3,-1.0 2,-0.6 -6,-0.3 -24,-0.2 -0.878 61.8-161.1-112.1 141.2 16.0 16.0 5.5 28 29 A E E -a 3 0A 80 -26,-2.7 -24,-1.9 -2,-0.4 2,-0.7 -0.876 17.1-147.1-120.8 95.2 14.1 18.0 2.8 29 30 A L E -a 4 0A 18 -2,-0.6 -24,-0.2 -8,-0.2 3,-0.1 -0.495 18.2-179.3 -65.2 105.0 11.2 19.8 4.4 30 31 A L E - 0 0 23 -26,-2.7 2,-0.3 -2,-0.7 -25,-0.2 0.847 62.2 -25.7 -75.3 -37.5 8.5 19.9 1.7 31 32 A A E -a 5 0A 1 -27,-0.6 -25,-2.2 29,-0.2 2,-0.6 -0.969 50.9-125.7-171.5 160.8 6.0 21.8 3.8 32 33 A I E -ac 6 62A 3 29,-2.5 31,-1.9 -2,-0.3 2,-0.2 -0.948 28.5-170.9-121.3 109.1 4.8 22.6 7.3 33 34 A T E -ac 7 63A 1 -27,-1.5 -25,-2.6 -2,-0.6 2,-0.4 -0.661 9.6-143.1 -98.4 160.3 1.1 21.9 8.0 34 35 A T E -ac 8 64A 0 29,-1.6 31,-1.7 -2,-0.2 2,-0.3 -0.948 14.0-174.1-129.6 141.0 -0.8 23.0 11.1 35 36 A V - 0 0 0 -27,-2.2 32,-0.1 -2,-0.4 92,-0.1 -0.963 33.5-100.1-133.0 151.5 -3.5 21.4 13.3 36 37 A V + 0 0 5 30,-1.5 91,-0.5 -2,-0.3 4,-0.2 -0.300 57.6 138.7 -62.9 149.7 -5.6 22.5 16.2 37 38 A G - 0 0 5 2,-2.3 -1,-0.1 89,-0.1 4,-0.1 -0.410 69.7 -18.3-155.7-126.7 -4.3 21.2 19.5 38 39 A N S S+ 0 0 96 -29,-0.2 2,-0.3 -2,-0.1 -2,-0.1 0.852 135.2 39.2 -66.2 -33.0 -3.9 22.4 23.1 39 40 A Q S S- 0 0 58 1,-0.2 -2,-2.3 -30,-0.1 38,-0.1 -0.759 107.8 -83.3-112.3 161.0 -4.2 25.9 21.5 40 41 A S > - 0 0 53 -2,-0.3 4,-2.6 -4,-0.2 5,-0.2 -0.076 40.9-109.9 -57.8 162.5 -6.5 27.1 18.7 41 42 A L H > S+ 0 0 10 26,-0.3 4,-3.2 2,-0.2 5,-0.2 0.939 118.7 50.1 -61.2 -47.1 -5.4 26.5 15.1 42 43 A E H > S+ 0 0 111 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.955 110.7 48.6 -57.0 -52.8 -4.8 30.2 14.5 43 44 A K H > S+ 0 0 45 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.953 114.7 46.5 -50.5 -53.4 -2.6 30.5 17.7 44 45 A V H X S+ 0 0 2 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.881 111.2 51.4 -57.8 -41.8 -0.7 27.4 16.6 45 46 A T H X S+ 0 0 8 -4,-3.2 4,-2.2 2,-0.2 -1,-0.2 0.877 107.7 52.3 -65.2 -38.4 -0.4 28.7 13.0 46 47 A Q H X S+ 0 0 77 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.936 108.3 51.9 -62.0 -45.7 1.0 32.0 14.2 47 48 A N H X S+ 0 0 0 -4,-2.3 4,-2.3 -5,-0.2 5,-0.2 0.904 107.0 53.5 -57.3 -41.9 3.6 30.1 16.2 48 49 A A H X S+ 0 0 3 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.951 109.4 46.8 -59.0 -51.4 4.6 28.2 13.1 49 50 A R H X S+ 0 0 48 -4,-2.2 4,-2.5 1,-0.2 48,-0.4 0.879 109.9 55.6 -58.9 -39.4 5.2 31.3 11.1 50 51 A L H X S+ 0 0 9 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.932 110.8 42.4 -60.8 -46.7 7.2 32.8 14.0 51 52 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.846 111.8 56.3 -69.6 -30.0 9.6 29.8 14.2 52 53 A A H <>S+ 0 0 2 -4,-2.2 5,-2.3 -5,-0.2 4,-0.3 0.912 108.7 47.4 -64.6 -41.3 9.7 29.8 10.4 53 54 A D H ><5S+ 0 0 17 -4,-2.5 3,-0.6 3,-0.2 -2,-0.2 0.901 113.1 48.5 -65.1 -42.9 10.8 33.5 10.5 54 55 A V H 3<5S+ 0 0 32 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.893 112.9 45.6 -66.0 -43.0 13.4 32.7 13.2 55 56 A A T 3<5S- 0 0 1 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.462 108.2-127.6 -80.9 0.4 14.9 29.7 11.4 56 57 A G T < 5 + 0 0 27 -3,-0.6 2,-0.5 -4,-0.3 -3,-0.2 0.867 43.9 173.2 56.5 38.6 14.9 31.8 8.3 57 58 A I < + 0 0 10 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.2 -0.666 2.5 173.5 -81.2 127.7 13.1 29.1 6.4 58 59 A V + 0 0 131 -2,-0.5 39,-0.0 -3,-0.1 -5,-0.0 -0.987 54.0 29.7-136.6 147.2 12.1 30.2 2.9 59 60 A G S S+ 0 0 75 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.0 0.345 89.1 111.6 90.6 -8.4 10.6 28.4 -0.0 60 61 A V - 0 0 33 -29,-0.0 -1,-0.2 2,-0.0 -29,-0.2 -0.890 67.7-128.2-105.0 116.0 8.7 26.0 2.2 61 62 A P - 0 0 36 0, 0.0 -29,-2.5 0, 0.0 2,-0.4 -0.200 15.3-156.6 -60.3 149.3 4.9 26.4 2.3 62 63 A V E +c 32 0A 3 36,-0.4 38,-3.1 -31,-0.2 2,-0.4 -0.992 16.2 179.8-129.5 119.5 3.1 26.8 5.5 63 64 A A E -c 33 0A 0 -31,-1.9 -29,-1.6 -2,-0.4 2,-0.3 -0.978 23.9-130.9-130.2 138.0 -0.6 25.9 5.5 64 65 A A E -c 34 0A 25 -2,-0.4 40,-2.8 36,-0.4 41,-0.2 -0.646 29.8-171.8 -85.3 138.5 -3.2 25.9 8.2 65 66 A G - 0 0 3 -31,-1.7 -30,-0.2 -2,-0.3 -1,-0.1 0.159 39.9 -10.2-104.0-141.5 -5.3 22.8 8.6 66 67 A C - 0 0 2 1,-0.1 -30,-1.5 -32,-0.1 -1,-0.3 -0.299 42.2-159.4 -63.8 141.6 -8.4 21.6 10.6 67 68 A T S S+ 0 0 52 1008,-0.4 -26,-0.3 -32,-0.1 -1,-0.1 0.564 75.8 36.3 -98.4 -13.4 -9.7 23.8 13.3 68 69 A K S S- 0 0 90 1007,-0.2 -32,-0.1 -32,-0.1 5,-0.1 -0.967 87.7-103.5-137.6 154.2 -11.6 21.1 15.1 69 70 A P - 0 0 1 0, 0.0 102,-0.1 0, 0.0 5,-0.1 -0.345 45.1-102.6 -70.3 162.1 -11.0 17.4 15.9 70 71 A L S S- 0 0 9 1,-0.1 101,-0.1 3,-0.1 -2,-0.0 0.956 99.7 -15.4 -48.4 -68.7 -13.1 15.0 13.8 71 72 A V S S+ 0 0 15 2,-0.1 -1,-0.1 1044,-0.0 2,-0.1 0.774 114.4 84.1-110.2 -37.2 -15.7 14.0 16.3 72 73 A R S S- 0 0 76 98,-0.1 2,-0.1 1,-0.1 98,-0.0 -0.364 76.4-118.2 -73.0 149.3 -14.6 15.1 19.8 73 74 A G - 0 0 73 -5,-0.1 2,-0.4 -2,-0.1 -1,-0.1 -0.490 34.2-114.4 -78.7 157.7 -15.1 18.5 21.1 74 75 A V - 0 0 63 -2,-0.1 2,-1.2 -5,-0.1 3,-0.1 -0.820 10.1-140.0-101.5 135.7 -12.0 20.4 21.9 75 76 A R - 0 0 82 -2,-0.4 -1,-0.0 1,-0.2 95,-0.0 -0.754 12.6-161.9 -91.7 91.5 -11.1 21.4 25.5 76 77 A N + 0 0 69 -2,-1.2 -1,-0.2 1,-0.1 -36,-0.1 0.740 17.0 178.0 -43.2 -30.9 -9.6 24.9 24.9 77 78 A A + 0 0 79 1,-0.1 2,-0.4 -3,-0.1 -1,-0.1 0.733 12.8 168.9 19.8 65.1 -8.0 24.6 28.3 78 79 A S + 0 0 89 1,-0.1 -1,-0.1 2,-0.0 -39,-0.0 -0.863 20.4 128.1-104.5 134.8 -6.2 28.0 28.0 79 80 A H + 0 0 95 -2,-0.4 2,-0.4 0, 0.0 -1,-0.1 0.252 18.1 161.7-171.0 21.5 -4.5 29.6 30.9 80 81 A I - 0 0 56 1,-0.1 3,-0.4 2,-0.1 -2,-0.0 -0.390 23.2-159.8 -59.6 113.7 -0.9 30.6 30.1 81 82 A H S S+ 0 0 104 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 0.993 82.7 19.2 -59.6 -76.7 0.1 33.2 32.7 82 83 A G S S+ 0 0 48 141,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.095 95.4 132.0 -87.9 27.1 3.0 35.1 31.2 83 84 A E + 0 0 35 -3,-0.4 5,-0.2 1,-0.2 3,-0.1 -0.644 16.2 153.3 -85.6 131.2 2.2 34.1 27.7 84 85 A T S S- 0 0 84 3,-2.1 6,-0.2 -2,-0.4 -1,-0.2 0.627 78.6 -23.2-113.6 -83.3 2.2 36.7 24.9 85 86 A G S S- 0 0 2 4,-1.4 2,-0.6 2,-0.2 5,-0.2 0.759 133.9 -11.5 -95.1 -89.7 3.0 35.1 21.5 86 87 A M B > S-H 89 0B 0 3,-1.5 3,-1.9 -40,-0.1 -1,-0.2 -0.946 122.6 -47.4-115.7 109.1 5.0 31.9 22.1 87 88 A G T 3 S- 0 0 0 -2,-0.6 -3,-2.1 1,-0.3 -2,-0.2 -0.482 120.9 -25.8 66.7-133.3 6.1 31.7 25.7 88 89 A N T 3 S+ 0 0 68 -5,-0.2 2,-0.3 -2,-0.2 -1,-0.3 0.445 118.0 101.3 -92.0 -1.3 7.6 35.1 26.7 89 90 A V B < -H 86 0B 26 -3,-1.9 -3,-1.5 127,-0.1 -4,-1.4 -0.658 64.9-144.4 -84.0 139.0 8.5 35.9 23.1 90 91 A S - 0 0 82 -2,-0.3 -2,-0.1 -5,-0.2 -1,-0.0 -0.667 19.2-101.5-103.6 160.3 6.2 38.3 21.3 91 92 A Y - 0 0 56 -2,-0.2 4,-0.1 1,-0.1 -1,-0.1 -0.516 35.3-117.3 -78.6 142.7 5.1 38.3 17.7 92 93 A P - 0 0 48 0, 0.0 -1,-0.1 0, 0.0 -42,-0.0 -0.379 31.9-105.9 -73.5 161.6 6.8 40.7 15.3 93 94 A P S S+ 0 0 135 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 0.886 105.4 20.4 -54.8 -39.0 4.4 43.3 13.7 94 95 A E S S- 0 0 157 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.942 79.8-126.2-130.8 152.8 4.6 41.4 10.4 95 96 A F - 0 0 19 -2,-0.3 -45,-0.1 1,-0.2 -46,-0.0 -0.831 5.5-154.0-101.3 135.3 5.6 37.9 9.5 96 97 A K S S+ 0 0 140 -2,-0.4 2,-0.2 -47,-0.2 -1,-0.2 0.970 83.1 64.9 -68.7 -53.7 8.3 37.2 7.0 97 98 A T S S- 0 0 22 -48,-0.4 2,-0.2 1,-0.1 -44,-0.1 -0.511 81.3-145.6 -74.1 134.2 6.9 33.8 6.0 98 99 A K - 0 0 142 -2,-0.2 2,-0.5 1,-0.0 -36,-0.4 -0.566 16.6-104.8 -98.2 164.5 3.5 34.0 4.4 99 100 A L - 0 0 74 -2,-0.2 -36,-0.2 -38,-0.1 -1,-0.0 -0.761 32.9-118.8 -92.6 127.0 0.6 31.5 4.7 100 101 A D - 0 0 45 -38,-3.1 -36,-0.4 -2,-0.5 4,-0.1 -0.313 21.8-126.8 -60.7 144.0 -0.1 29.3 1.7 101 102 A G S S+ 0 0 83 -38,-0.1 2,-0.2 2,-0.1 -1,-0.1 0.767 81.7 77.3 -66.5 -27.1 -3.6 29.9 0.3 102 103 A R S S- 0 0 96 1,-0.1 -38,-0.2 2,-0.1 2,-0.1 -0.511 89.4 -97.7 -90.2 156.6 -4.8 26.3 0.5 103 104 A H >> - 0 0 46 -2,-0.2 4,-2.2 1,-0.1 3,-0.7 -0.424 36.9-114.8 -66.9 138.6 -6.1 24.3 3.4 104 105 A A H 3> S+ 0 0 0 -40,-2.8 4,-2.5 1,-0.3 5,-0.2 0.851 115.7 56.5 -43.6 -44.8 -3.4 22.0 4.9 105 106 A V H 3> S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.941 109.2 45.8 -56.0 -47.7 -5.3 18.9 3.9 106 107 A Q H <> S+ 0 0 54 -3,-0.7 4,-3.1 1,-0.2 -1,-0.2 0.931 110.1 53.9 -60.5 -47.7 -5.4 20.0 0.2 107 108 A L H X S+ 0 0 2 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.909 109.6 48.5 -53.8 -45.2 -1.7 20.9 0.3 108 109 A I H X S+ 0 0 1 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.946 112.3 47.2 -61.6 -49.6 -0.9 17.4 1.6 109 110 A I H X S+ 0 0 12 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.894 113.9 49.9 -59.0 -40.9 -3.0 15.7 -1.0 110 111 A D H X S+ 0 0 52 -4,-3.1 4,-1.4 2,-0.2 -2,-0.2 0.972 111.2 46.2 -62.6 -57.0 -1.4 17.9 -3.7 111 112 A L H >X S+ 0 0 23 -4,-2.9 4,-2.4 1,-0.2 3,-0.7 0.927 114.2 48.2 -52.3 -51.6 2.2 17.3 -2.7 112 113 A I H 3< S+ 0 0 4 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.904 114.1 45.6 -57.2 -46.0 1.7 13.5 -2.4 113 114 A M H 3< S+ 0 0 57 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.628 113.8 52.2 -73.7 -14.8 -0.0 13.3 -5.8 114 115 A S H << S+ 0 0 93 -4,-1.4 -2,-0.2 -3,-0.7 -1,-0.2 0.923 100.9 60.3 -86.6 -52.4 2.6 15.5 -7.4 115 116 A H S < S- 0 0 53 -4,-2.4 3,-0.1 -5,-0.2 4,-0.1 -0.182 98.7 -82.1 -73.2 169.2 5.9 13.8 -6.4 116 117 A E - 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