==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-MAR-12 4DZI . COMPND 2 MOLECULE: PUTATIVE TIM-BARREL METAL-DEPENDENT HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM AVIUM SUBSP. PARATUBERCU . AUTHOR Y.PATSKOVSKY,R.TORO,R.BHOSLE,B.HILLERICH,R.D.SEIDEL,E.WASHIN . 1536 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 58807.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1016 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 120 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 4.2 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 . 8 0.5 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 . 75 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 215 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 440 28.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 43 2.8 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 9 4 4 7 12 0 4 4 5 3 0 4 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 4 8 4 4 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 . 8 8 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 4 0 4 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 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 3 A A 0 0 159 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 138.8 -15.1 -3.5 26.6 2 4 A L - 0 0 53 2,-0.1 4,-0.1 1,-0.1 356,-0.0 -0.407 360.0-135.7 -77.9 157.4 -13.9 0.2 26.6 3 5 A N S S+ 0 0 143 -2,-0.1 2,-0.3 2,-0.1 -1,-0.1 0.114 85.7 57.3-104.9 23.6 -11.3 1.5 24.2 4 6 A Y S S- 0 0 24 107,-0.1 2,-0.3 0, 0.0 -2,-0.1 -0.940 89.8-107.7-137.5 159.2 -9.4 3.5 26.9 5 7 A R - 0 0 90 -2,-0.3 107,-0.2 1,-0.1 2,-0.1 -0.644 40.0-124.6 -85.0 149.8 -7.8 2.3 30.1 6 8 A V E -a 112 0A 0 105,-2.4 107,-2.5 -2,-0.3 108,-1.2 -0.424 2.0-133.6 -94.9 166.7 -9.7 3.4 33.3 7 9 A I E -a 114 0A 3 369,-2.5 2,-0.7 106,-0.2 337,-0.2 -0.984 20.7-158.5-118.5 115.6 -8.6 5.3 36.4 8 10 A D E -a 115 0A 0 106,-2.2 108,-2.7 -2,-0.5 337,-0.2 -0.855 8.8-170.1-103.0 112.6 -9.9 3.6 39.5 9 11 A V E S+ 0 0 1 335,-2.1 2,-0.3 -2,-0.7 336,-0.2 0.429 74.3 55.6 -86.4 2.1 -10.1 5.9 42.5 10 12 A D E + 0 0 6 334,-0.1 337,-2.4 2,-0.0 338,-1.0 -0.801 64.6 131.9-138.9 95.6 -10.8 3.2 45.0 11 13 A N E -ab 117 348A 0 105,-1.6 107,-2.7 -2,-0.3 2,-0.3 -0.954 33.5-148.8-134.8 157.4 -8.4 0.2 45.3 12 14 A H E -a 118 0A 0 336,-2.4 2,-0.3 -2,-0.3 105,-0.1 -0.929 12.6-159.0-128.0 154.0 -6.8 -1.4 48.4 13 15 A Y - 0 0 0 105,-1.4 2,-0.6 -2,-0.3 85,-0.2 -0.730 29.3-122.7-105.8 166.7 -3.8 -3.2 49.6 14 16 A Y - 0 0 8 83,-2.3 -2,-0.0 -2,-0.3 44,-0.0 -0.976 32.4-123.1-108.8 120.9 -3.9 -5.4 52.7 15 17 A E - 0 0 3 -2,-0.6 2,-0.1 1,-0.1 83,-0.0 -0.332 17.2-123.7 -61.0 137.3 -1.2 -4.2 55.2 16 18 A P > - 0 0 29 0, 0.0 3,-1.9 0, 0.0 4,-0.2 -0.389 39.3 -96.5 -68.9 165.6 1.4 -6.6 56.4 17 19 A L T 3 S+ 0 0 72 1,-0.3 3,-0.3 2,-0.1 -2,-0.1 0.715 122.7 52.4 -59.3 -22.6 1.5 -6.9 60.2 18 20 A D T >> + 0 0 53 1,-0.2 4,-3.2 2,-0.1 3,-1.2 0.251 70.0 110.0-100.5 18.3 4.3 -4.3 60.5 19 21 A S T <4 S+ 0 0 1 -3,-1.9 127,-0.3 1,-0.3 4,-0.3 0.885 91.3 33.8 -62.5 -35.7 2.8 -1.5 58.5 20 22 A F T 34 S+ 0 0 4 -3,-0.3 13,-0.4 -4,-0.2 -1,-0.3 0.394 129.1 37.0 -99.0 7.5 2.4 0.6 61.7 21 23 A T T X4 S+ 0 0 52 -3,-1.2 3,-1.9 121,-0.1 -2,-0.2 0.671 88.3 84.4-128.0 -29.8 5.5 -0.7 63.4 22 24 A R T 3< S+ 0 0 80 -4,-3.2 -3,-0.1 1,-0.3 -2,-0.1 0.864 112.6 20.6 -45.6 -46.6 8.3 -1.2 60.8 23 25 A H T 3 S+ 0 0 81 -5,-0.3 2,-0.5 -4,-0.3 -1,-0.3 0.072 97.8 119.9-114.5 22.9 9.3 2.4 61.0 24 26 A L < - 0 0 25 -3,-1.9 2,-0.1 118,-0.1 115,-0.1 -0.727 65.8-119.0 -89.2 132.0 7.8 3.4 64.4 25 27 A D > - 0 0 109 -2,-0.5 3,-2.2 113,-0.1 -2,-0.1 -0.437 22.3-118.9 -66.6 145.9 10.1 4.6 67.0 26 28 A K G > S+ 0 0 166 1,-0.3 3,-2.0 2,-0.2 4,-0.4 0.693 107.9 74.5 -58.8 -26.5 10.3 2.4 70.2 27 29 A K G 3 S+ 0 0 126 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.783 105.8 39.3 -54.4 -28.9 9.0 5.3 72.4 28 30 A F G <> S+ 0 0 21 -3,-2.2 4,-2.7 1,-0.1 -1,-0.3 0.254 82.1 113.3-103.9 13.3 5.7 4.5 70.8 29 31 A K T <4 S+ 0 0 80 -3,-2.0 -1,-0.1 1,-0.2 -2,-0.1 0.817 94.5 20.8 -55.7 -35.8 6.1 0.7 70.8 30 32 A R T 4 S+ 0 0 63 -4,-0.4 18,-0.7 -3,-0.2 17,-0.3 0.732 121.7 57.8-101.9 -31.9 3.2 0.3 73.3 31 33 A R T 4 S+ 0 0 81 -4,-0.3 -2,-0.2 16,-0.2 -3,-0.1 0.813 113.3 40.6 -69.5 -29.0 1.4 3.6 72.8 32 34 A G S < S- 0 0 0 -4,-2.7 15,-2.3 1,-0.2 2,-0.4 0.278 115.1 -35.4 -92.0-140.2 0.9 2.8 69.1 33 35 A V E +D 46 0B 1 -13,-0.4 2,-0.4 13,-0.2 13,-0.2 -0.742 54.3 175.4 -92.0 131.0 0.1 -0.4 67.3 34 36 A Q E -D 45 0B 10 11,-2.2 11,-3.3 -2,-0.4 2,-0.8 -0.992 25.6-138.7-125.9 146.6 1.3 -3.8 68.5 35 37 A M E +D 44 0B 37 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.879 29.2 179.5-104.7 110.8 0.4 -7.2 67.2 36 38 A L E -D 43 0B 0 7,-2.3 7,-3.3 -2,-0.8 2,-0.3 -0.872 10.9-150.4-113.6 145.2 -0.2 -9.5 70.1 37 39 A S E -DE 421197B 41 1160,-2.5 1160,-2.9 -2,-0.4 5,-0.2 -0.867 19.1-160.4-123.3 146.2 -1.1 -13.2 69.8 38 40 A D - 0 0 42 3,-2.5 4,-0.1 -2,-0.3 1157,-0.1 0.255 64.6 -89.4-103.6 12.8 -3.1 -15.7 72.0 39 41 A G S S+ 0 0 77 2,-0.4 3,-0.1 1158,-0.1 1157,-0.0 0.064 123.0 35.0 103.0 -26.5 -1.7 -18.9 70.4 40 42 A K S S+ 0 0 194 1,-0.3 2,-0.3 0, 0.0 -1,-0.1 0.656 118.3 34.8-120.0 -46.5 -4.4 -19.1 67.7 41 43 A R - 0 0 104 17,-0.0 -3,-2.5 15,-0.0 -2,-0.4 -0.763 65.2-136.3-116.5 154.8 -5.2 -15.6 66.7 42 44 A T E -D 37 0B 25 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.928 23.1-160.9-107.8 139.6 -3.3 -12.4 66.3 43 45 A W E -D 36 0B 16 -7,-3.3 -7,-2.3 -2,-0.4 2,-0.6 -0.944 20.9-125.7-122.8 137.6 -4.8 -9.1 67.6 44 46 A A E -D 35 0B 5 7,-0.4 7,-3.5 -2,-0.4 2,-0.6 -0.734 28.3-168.1 -76.1 121.6 -4.2 -5.5 66.9 45 47 A V E -DF 34 50B 0 -11,-3.3 -11,-2.2 -2,-0.6 2,-0.5 -0.953 5.3-172.0-118.3 109.5 -3.5 -3.9 70.3 46 48 A I E > -DF 33 49B 3 3,-2.8 3,-1.3 -2,-0.6 -13,-0.2 -0.916 69.2 -13.5-115.9 122.6 -3.5 -0.1 70.0 47 49 A G T 3 S- 0 0 36 -15,-2.3 -1,-0.2 -2,-0.5 -16,-0.2 0.913 130.4 -55.1 50.2 45.0 -2.5 2.1 72.9 48 50 A D T 3 S+ 0 0 32 -18,-0.7 1162,-2.8 -16,-0.4 2,-0.4 0.587 118.7 109.5 67.9 16.2 -2.8 -1.0 75.1 49 51 A R E < S-FG 461209B 175 -3,-1.3 -3,-2.8 1160,-0.2 1160,-0.2 -0.979 74.9-115.8-124.6 132.8 -6.3 -1.7 74.1 50 52 A V E -F 45 0B 5 1158,-2.8 2,-0.3 -2,-0.4 -5,-0.3 -0.412 34.5-148.3 -62.4 127.1 -7.4 -4.6 71.8 51 53 A N - 0 0 24 -7,-3.5 -7,-0.4 -2,-0.1 3,-0.1 -0.761 18.3-171.4-101.1 147.5 -8.8 -3.2 68.6 52 54 A H + 0 0 108 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.0 0.150 52.2 110.4-126.3 24.5 -11.6 -4.8 66.5 53 55 A F S S+ 0 0 66 1,-0.2 -1,-0.1 71,-0.1 3,-0.1 0.907 85.9 38.0 -65.6 -41.7 -11.8 -2.8 63.4 54 56 A I S S- 0 0 27 1,-0.1 -10,-0.2 -3,-0.1 -1,-0.2 -0.944 76.7-145.1-112.6 127.1 -10.4 -5.7 61.3 55 57 A P S S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.827 92.2 15.7 -62.7 -31.4 -11.5 -9.2 62.2 56 58 A N > - 0 0 48 1,-0.1 3,-1.9 -15,-0.1 -13,-0.1 -0.795 61.5-166.7-149.8 103.8 -8.1 -10.7 61.3 57 59 A P T 3 S+ 0 0 6 0, 0.0 -14,-0.1 0, 0.0 -1,-0.1 0.585 88.5 65.5 -70.3 -9.3 -5.0 -8.5 60.9 58 60 A T T 3 S- 0 0 44 -16,-0.2 -41,-0.1 2,-0.1 -15,-0.0 0.664 95.3-142.9 -79.5 -17.1 -3.0 -11.3 59.3 59 61 A F < + 0 0 12 -3,-1.9 32,-0.0 1,-0.1 -45,-0.0 0.784 47.0 148.8 59.0 32.4 -5.5 -11.1 56.3 60 62 A D + 0 0 44 1,-0.1 2,-0.2 30,-0.1 -2,-0.1 -0.955 59.3 31.7-146.8 124.1 -5.4 -14.9 55.9 61 63 A P S S- 0 0 74 0, 0.0 2,-0.4 0, 0.0 29,-0.2 0.648 98.4-155.0 -63.7 164.1 -7.7 -16.5 54.9 62 64 A I E -J 89 0C 8 27,-3.0 27,-2.8 -2,-0.2 -2,-0.1 -0.942 15.7-105.2-124.7 135.7 -8.7 -13.5 52.8 63 65 A I E -J 88 0C 27 -2,-0.4 25,-0.3 25,-0.2 23,-0.1 -0.171 35.7-110.2 -56.8 144.5 -12.2 -12.6 51.5 64 66 A V > - 0 0 38 23,-2.6 3,-1.9 1,-0.1 4,-0.3 -0.623 43.0-101.4 -72.7 133.0 -13.0 -13.2 47.8 65 67 A P T 3 S+ 0 0 18 0, 0.0 286,-0.3 0, 0.0 285,-0.2 -0.324 101.8 4.5 -61.7 129.2 -13.4 -9.9 45.9 66 68 A G T > S+ 0 0 13 284,-1.6 3,-1.7 288,-0.1 4,-0.3 0.420 88.4 120.2 85.1 -3.8 -17.1 -9.0 45.5 67 69 A C T < S+ 0 0 24 -3,-1.9 3,-0.3 1,-0.3 4,-0.2 0.779 78.0 49.6 -70.5 -19.1 -18.6 -12.0 47.4 68 70 A L T 3> S+ 0 0 13 283,-1.7 4,-2.3 -4,-0.3 -1,-0.3 0.173 78.4 109.6-101.1 16.0 -20.3 -9.6 49.8 69 71 A D H <> S+ 0 0 28 -3,-1.7 4,-1.3 282,-0.3 6,-0.2 0.941 78.5 46.9 -56.3 -54.0 -21.8 -7.5 47.0 70 72 A L H 4>S+ 0 0 69 -4,-0.3 5,-2.7 -3,-0.3 6,-0.5 0.827 112.7 51.8 -55.3 -36.0 -25.4 -8.6 47.5 71 73 A L H >45S+ 0 0 40 3,-0.2 3,-1.1 1,-0.2 -1,-0.2 0.938 108.5 47.2 -71.2 -47.4 -25.0 -8.0 51.3 72 74 A F H 3<5S+ 0 0 99 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.695 116.1 46.0 -71.4 -18.8 -23.7 -4.4 51.1 73 75 A R T 3<5S- 0 0 57 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.434 108.1-125.5 -97.2 -2.3 -26.4 -3.5 48.7 74 76 A G T < 5S+ 0 0 14 -3,-1.1 -3,-0.2 -4,-0.3 -4,-0.1 0.880 75.4 126.5 54.8 37.1 -29.1 -5.2 50.7 75 77 A E < + 0 0 87 -5,-2.7 -4,-0.2 -6,-0.2 -1,-0.1 -0.025 24.4 152.2-108.3 24.1 -30.0 -7.2 47.5 76 78 A I - 0 0 11 -6,-0.5 3,-0.1 -5,-0.2 -5,-0.0 -0.418 52.0-111.8 -55.9 124.7 -29.6 -10.6 49.1 77 79 A P > - 0 0 58 0, 0.0 3,-1.4 0, 0.0 2,-0.1 -0.204 37.1 -82.7 -63.3 151.4 -32.0 -12.7 47.0 78 80 A D T 3 S+ 0 0 176 1,-0.2 3,-0.1 -3,-0.1 -3,-0.0 -0.329 117.6 10.4 -52.0 120.1 -35.3 -14.1 48.4 79 81 A G T 3 S+ 0 0 75 1,-0.3 -1,-0.2 -3,-0.1 2,-0.1 -0.072 94.6 125.1 100.8 -33.1 -34.4 -17.4 50.3 80 82 A V < - 0 0 58 -3,-1.4 -1,-0.3 1,-0.1 5,-0.0 -0.398 61.5-125.7 -66.3 130.2 -30.6 -16.9 50.2 81 83 A D > - 0 0 97 -2,-0.1 3,-1.9 1,-0.1 4,-0.4 -0.688 12.8-135.4 -80.5 124.0 -28.9 -17.1 53.7 82 84 A P G > S+ 0 0 26 0, 0.0 3,-1.2 0, 0.0 4,-0.3 0.795 100.1 49.0 -43.8 -48.3 -26.7 -14.0 54.5 83 85 A A G 3 S+ 0 0 86 1,-0.3 3,-0.1 2,-0.2 -2,-0.0 0.447 96.1 71.8 -83.2 1.9 -23.7 -15.8 55.9 84 86 A S G < S+ 0 0 56 -3,-1.9 -1,-0.3 1,-0.2 -4,-0.0 0.602 86.0 72.0 -83.0 -12.9 -23.5 -18.3 53.0 85 87 A L S < S+ 0 0 23 -3,-1.2 -2,-0.2 -4,-0.4 -1,-0.2 0.857 72.5 91.6 -73.3 -40.3 -22.2 -15.4 50.9 86 88 A M + 0 0 98 -4,-0.3 2,-0.3 -3,-0.1 -23,-0.0 -0.405 51.1 176.9 -64.5 127.8 -18.7 -15.0 52.4 87 89 A K - 0 0 119 -23,-0.2 -23,-2.6 -2,-0.2 2,-0.3 -0.958 9.1-160.5-126.0 149.1 -16.1 -17.0 50.5 88 90 A V E -J 63 0C 79 -2,-0.3 2,-0.2 -25,-0.3 -25,-0.2 -0.900 9.2-174.7-131.7 154.4 -12.4 -16.9 51.4 89 91 A E E -J 62 0C 70 -27,-2.8 -27,-3.0 -2,-0.3 2,-0.4 -0.715 39.9 -80.4-129.4-177.3 -9.1 -17.8 49.6 90 92 A R > - 0 0 141 -2,-0.2 3,-1.4 -29,-0.2 4,-0.2 -0.784 24.2-138.9 -96.4 135.6 -5.5 -17.9 50.7 91 93 A L G > S+ 0 0 20 -2,-0.4 3,-2.1 1,-0.3 6,-0.2 0.865 102.4 62.6 -55.7 -39.1 -3.4 -14.7 50.9 92 94 A A G 3 S+ 0 0 86 1,-0.3 -1,-0.3 2,-0.1 -32,-0.0 0.773 96.7 59.1 -58.6 -26.5 -0.4 -16.5 49.5 93 95 A D G < S+ 0 0 115 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.412 106.9 51.0 -82.8 0.6 -2.4 -17.1 46.3 94 96 A H X + 0 0 31 -3,-2.1 3,-1.9 -4,-0.2 -1,-0.2 -0.464 55.0 158.0-139.3 68.4 -2.8 -13.3 45.9 95 97 A P G >> + 0 0 65 0, 0.0 4,-2.3 0, 0.0 3,-1.6 0.649 68.0 77.6 -62.2 -21.4 0.5 -11.5 46.1 96 98 A E G 34 S+ 0 0 23 6,-0.3 7,-0.1 1,-0.3 -2,-0.0 0.616 82.7 67.5 -67.9 -10.8 -1.0 -8.6 44.2 97 99 A Y G <4 S+ 0 0 1 -3,-1.9 -83,-2.3 -6,-0.2 -1,-0.3 0.671 122.6 11.8 -78.1 -18.5 -2.7 -7.6 47.5 98 100 A Q T <4 S+ 0 0 61 -3,-1.6 2,-0.5 -85,-0.2 -2,-0.2 0.392 114.7 76.3-136.9 -4.9 0.6 -6.8 49.1 99 101 A N X - 0 0 79 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 -0.967 59.9-152.4-123.3 123.6 3.2 -6.7 46.3 100 102 A R H > S+ 0 0 18 50,-0.5 4,-2.3 -2,-0.5 5,-0.2 0.907 95.6 50.4 -59.3 -50.2 3.5 -3.8 43.9 101 103 A D H > S+ 0 0 127 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.927 112.4 46.8 -53.7 -50.1 5.0 -5.8 41.0 102 104 A A H > S+ 0 0 25 1,-0.2 4,-1.3 -7,-0.2 -6,-0.3 0.836 111.6 52.9 -62.5 -32.3 2.2 -8.5 41.2 103 105 A R H X S+ 0 0 0 -4,-1.9 4,-2.7 -8,-0.2 -1,-0.2 0.885 103.8 54.8 -72.4 -38.9 -0.4 -5.8 41.4 104 106 A I H X S+ 0 0 23 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.926 107.2 51.4 -58.0 -42.1 0.7 -3.9 38.3 105 107 A A H X S+ 0 0 53 -4,-1.6 4,-1.3 1,-0.2 -1,-0.2 0.867 111.1 47.6 -66.8 -34.9 0.4 -7.2 36.3 106 108 A V H X S+ 0 0 21 -4,-1.3 4,-1.9 2,-0.2 -1,-0.2 0.888 108.5 54.4 -70.5 -39.4 -3.2 -7.6 37.7 107 109 A M H X>S+ 0 0 0 -4,-2.7 5,-2.3 1,-0.2 4,-0.8 0.869 104.0 56.3 -62.0 -37.3 -4.1 -4.0 36.8 108 110 A D H ><5S+ 0 0 82 -4,-2.2 3,-0.9 1,-0.2 -1,-0.2 0.937 108.6 46.6 -57.4 -46.5 -2.9 -4.7 33.3 109 111 A E H 3<5S+ 0 0 163 -4,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.823 113.3 49.5 -64.6 -31.9 -5.4 -7.6 33.1 110 112 A Q H 3<5S- 0 0 29 -4,-1.9 248,-0.2 2,-0.1 -1,-0.2 0.519 111.0-122.1 -84.0 -9.1 -8.1 -5.3 34.6 111 113 A D T <<5 + 0 0 64 -3,-0.9 -105,-2.4 -4,-0.8 2,-0.6 0.795 60.4 148.0 68.9 33.6 -7.4 -2.5 32.1 112 114 A I E < -a 6 0A 0 -5,-2.3 -1,-0.2 -107,-0.2 -105,-0.2 -0.877 30.4-173.9 -98.4 123.4 -6.6 -0.0 34.8 113 115 A E E S+ 0 0 53 -107,-2.5 2,-0.4 -2,-0.6 -106,-0.2 0.897 76.7 10.7 -75.4 -46.5 -4.0 2.6 33.9 114 116 A T E -a 7 0A 14 -108,-1.2 -106,-2.2 -7,-0.1 2,-0.4 -0.999 66.3-167.1-139.9 135.3 -3.9 4.2 37.4 115 117 A A E -ac 8 160A 0 44,-2.2 46,-2.5 -2,-0.4 2,-0.6 -0.953 22.3-132.8-120.1 136.6 -5.3 3.0 40.7 116 118 A F E - 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