==== 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 HYDROLASE 01-NOV-07 3B8F . COMPND 2 MOLECULE: PUTATIVE BLASTICIDIN S DEAMINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR R.ZHANG,G.JOACHIMIAK,R.WU,S.PATTERSON,P.GORNICKI,A.JOACHIMIA . 565 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23288.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 342 60.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 15.6 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 . 4 0.7 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 . 14 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 140 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 4 4 0 4 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 4 4 4 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 N > 0 0 119 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -19.6 25.3 27.8 40.5 2 3 A I H > + 0 0 42 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.950 360.0 50.5 -56.0 -46.9 23.9 27.6 44.0 3 4 A E H > S+ 0 0 89 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.925 112.7 45.7 -51.5 -49.4 21.2 25.5 42.4 4 5 A Q H > S+ 0 0 124 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.884 111.3 50.4 -65.2 -44.3 23.8 23.3 40.8 5 6 A Q H X S+ 0 0 73 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.911 114.4 45.1 -60.4 -46.6 25.9 22.9 43.9 6 7 A L H X S+ 0 0 1 -4,-2.6 4,-2.0 -5,-0.2 5,-0.3 0.957 114.1 47.6 -63.4 -50.9 22.9 21.9 46.0 7 8 A Y H X S+ 0 0 78 -4,-2.9 4,-2.7 -5,-0.2 -2,-0.2 0.934 113.0 50.2 -56.6 -44.3 21.5 19.5 43.4 8 9 A D H X S+ 0 0 76 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.895 108.9 48.3 -65.1 -46.6 24.9 17.9 42.9 9 10 A V H X S+ 0 0 50 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.894 114.4 46.7 -66.5 -36.8 25.8 17.2 46.5 10 11 A V H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.939 112.5 50.3 -67.8 -47.5 22.4 15.6 47.2 11 12 A K H X S+ 0 0 64 -4,-2.7 4,-2.5 -5,-0.3 -2,-0.2 0.925 111.6 47.9 -54.4 -48.4 22.6 13.5 44.0 12 13 A Q H X S+ 0 0 102 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.907 111.6 50.4 -61.7 -40.4 26.0 12.2 44.9 13 14 A L H X S+ 0 0 23 -4,-1.9 4,-3.5 -5,-0.2 5,-0.3 0.934 111.4 47.4 -61.5 -46.8 24.9 11.4 48.4 14 15 A I H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.904 112.1 50.4 -63.3 -39.9 21.8 9.5 47.2 15 16 A E H < S+ 0 0 86 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.913 118.1 39.2 -63.8 -41.9 24.0 7.6 44.7 16 17 A Q H < S+ 0 0 141 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.934 125.8 34.7 -70.4 -49.5 26.5 6.7 47.5 17 18 A R H < S+ 0 0 18 -4,-3.5 -3,-0.2 1,-0.2 -2,-0.2 0.744 129.3 29.4 -85.3 -26.5 24.0 6.0 50.3 18 19 A Y < + 0 0 21 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.1 -0.488 61.7 155.6-134.4 63.0 21.1 4.5 48.4 19 20 A P S S+ 0 0 66 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.764 72.0 40.6 -62.8 -25.0 22.5 2.7 45.3 20 21 A N S S- 0 0 99 2,-0.2 57,-0.0 -3,-0.1 0, 0.0 -0.951 111.0 -13.0-128.6 151.7 19.4 0.5 45.3 21 22 A D S S+ 0 0 117 -2,-0.3 54,-0.1 2,-0.1 -3,-0.0 -0.232 111.8 8.2 66.6-152.3 15.7 0.9 45.8 22 23 A W - 0 0 100 55,-0.1 2,-0.3 56,-0.1 54,-0.2 -0.276 69.5-178.9 -59.7 143.6 14.3 4.1 47.3 23 24 A G E +A 75 0A 0 52,-2.2 52,-3.0 54,-0.1 2,-0.3 -0.992 9.6 153.2-145.6 138.6 16.8 7.0 47.8 24 25 A G E +A 74 0A 0 -2,-0.3 16,-0.3 50,-0.3 2,-0.3 -0.964 4.8 162.1-161.2 150.6 16.4 10.5 49.2 25 26 A A E -A 73 0A 0 48,-2.2 48,-2.6 -2,-0.3 2,-0.3 -0.961 19.8-138.2-162.2 170.9 18.5 13.2 50.9 26 27 A A E -AB 72 38A 0 12,-2.2 12,-2.3 26,-0.4 2,-0.3 -0.926 5.8-155.9-136.6 155.2 18.5 16.9 51.7 27 28 A A E -AB 71 37A 0 44,-2.4 44,-2.0 -2,-0.3 2,-0.4 -0.987 1.9-161.6-135.4 147.4 21.0 19.8 51.7 28 29 A I E -AB 70 36A 0 8,-2.7 8,-2.9 -2,-0.3 2,-0.4 -0.996 7.7-155.4-126.5 129.6 21.1 23.0 53.6 29 30 A R E -AB 69 35A 47 40,-2.3 39,-2.9 -2,-0.4 40,-1.4 -0.878 9.5-158.9-103.3 140.3 23.2 26.0 52.6 30 31 A V E > -A 67 0A 0 4,-2.5 3,-2.7 -2,-0.4 37,-0.2 -0.732 35.4 -92.3-114.0 170.3 24.3 28.6 55.1 31 32 A E T 3 S+ 0 0 113 35,-2.0 36,-0.1 1,-0.3 34,-0.0 0.760 121.0 55.4 -57.2 -36.3 25.4 32.2 54.6 32 33 A D T 3 S- 0 0 100 34,-0.1 -1,-0.3 1,-0.1 -3,-0.0 0.470 122.5-102.4 -79.4 1.3 29.1 31.6 54.3 33 34 A G S < S+ 0 0 24 -3,-2.7 -2,-0.2 1,-0.3 -1,-0.1 0.245 73.7 143.8 100.4 -9.4 28.4 29.1 51.5 34 35 A T - 0 0 49 -5,-0.1 -4,-2.5 1,-0.0 2,-0.4 -0.333 36.5-152.0 -57.2 138.8 28.8 25.9 53.5 35 36 A I E -B 29 0A 43 -6,-0.2 2,-0.4 -8,-0.0 -6,-0.2 -0.986 7.4-164.7-117.1 128.3 26.4 23.1 52.5 36 37 A Y E -B 28 0A 14 -8,-2.9 -8,-2.7 -2,-0.4 2,-0.3 -0.898 8.2-158.2-107.2 144.0 25.3 20.4 55.0 37 38 A T E +B 27 0A 18 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.901 12.5 174.2-123.9 152.7 23.7 17.2 53.9 38 39 A S E -B 26 0A 3 -12,-2.3 -12,-2.2 -2,-0.3 2,-0.3 -0.971 16.7-147.9-152.8 161.6 21.5 14.7 55.7 39 40 A V - 0 0 1 -2,-0.3 16,-0.3 446,-0.3 450,-0.2 -0.879 34.9 -96.9-125.3 161.1 19.3 11.6 55.3 40 41 A A - 0 0 17 -16,-0.3 11,-0.1 -2,-0.3 12,-0.1 -0.603 52.4-109.4 -69.1 140.4 16.2 10.3 57.0 41 42 A P - 0 0 11 0, 0.0 9,-0.2 0, 0.0 2,-0.2 -0.404 21.6-118.2 -69.8 146.3 17.2 7.9 59.8 42 43 A D - 0 0 56 -2,-0.1 2,-0.3 7,-0.1 482,-0.1 -0.603 44.7-158.8 -68.1 148.7 16.6 4.2 59.4 43 44 A V - 0 0 38 -2,-0.2 3,-0.1 1,-0.1 478,-0.1 -0.877 42.2-167.5-135.3 159.8 14.2 3.1 62.3 44 45 A I S S+ 0 0 30 1,-0.3 2,-0.4 -2,-0.3 -1,-0.1 0.487 94.2 39.9-115.8 -24.9 12.9 0.2 64.5 45 46 A N S > S- 0 0 18 475,-0.2 3,-2.8 1,-0.1 -1,-0.3 -0.995 76.2-140.6-123.2 136.4 10.0 2.3 65.9 46 47 A A G > S+ 0 0 37 -2,-0.4 3,-1.7 1,-0.3 288,-0.4 0.714 97.7 75.5 -62.8 -23.1 8.0 4.6 63.6 47 48 A S G 3 S+ 0 0 31 1,-0.3 -1,-0.3 286,-0.1 289,-0.1 0.696 92.9 55.5 -56.7 -21.2 7.9 7.1 66.5 48 49 A T G < S+ 0 0 6 -3,-2.8 -1,-0.3 472,-0.1 -2,-0.2 0.313 76.0 122.0-100.5 7.5 11.6 7.9 65.7 49 50 A E < - 0 0 64 -3,-1.7 2,-0.3 282,-0.3 -7,-0.1 -0.442 41.1-169.2 -70.7 145.4 11.3 8.8 62.0 50 51 A L - 0 0 14 -9,-0.2 283,-0.1 -2,-0.1 281,-0.1 -0.964 28.7 -96.4-135.5 151.0 12.5 12.3 61.1 51 52 A a > - 0 0 13 -2,-0.3 3,-1.7 1,-0.1 4,-0.3 -0.298 40.6-110.9 -66.8 153.1 12.2 14.4 58.0 52 53 A M T 3 S+ 0 0 25 1,-0.3 3,-0.4 2,-0.1 -26,-0.4 0.784 113.6 56.1 -60.6 -30.6 15.3 14.3 55.6 53 54 A E T 3> S+ 0 0 6 1,-0.2 4,-2.2 2,-0.1 3,-0.3 0.598 82.1 92.5 -74.2 -14.2 16.4 17.9 56.3 54 55 A T H <> S+ 0 0 1 -3,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.880 82.5 48.2 -56.9 -49.4 16.7 17.4 60.0 55 56 A G H > S+ 0 0 7 -3,-0.4 4,-1.6 -4,-0.3 -1,-0.2 0.878 113.6 46.8 -57.5 -41.7 20.4 16.4 60.3 56 57 A A H > S+ 0 0 0 -4,-0.4 4,-1.8 -3,-0.3 -1,-0.2 0.864 110.5 52.6 -73.3 -36.6 21.6 19.2 58.1 57 58 A I H X S+ 0 0 1 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.909 107.9 52.5 -59.5 -44.6 19.4 21.7 60.0 58 59 A L H X S+ 0 0 5 -4,-2.3 4,-2.6 1,-0.2 408,-0.3 0.842 105.7 53.7 -63.5 -33.8 21.0 20.4 63.2 59 60 A E H X S+ 0 0 28 -4,-1.6 4,-2.3 2,-0.2 5,-0.2 0.907 105.8 53.6 -64.3 -40.8 24.5 21.0 61.8 60 61 A A H X>S+ 0 0 0 -4,-1.8 5,-2.2 1,-0.2 4,-0.5 0.885 110.6 47.2 -60.3 -37.6 23.5 24.6 61.1 61 62 A H H ><5S+ 0 0 6 -4,-1.7 3,-0.6 3,-0.2 -2,-0.2 0.927 110.1 52.6 -68.0 -46.5 22.5 24.9 64.7 62 63 A K H 3<5S+ 0 0 26 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.904 117.6 35.7 -55.7 -47.7 25.8 23.3 65.9 63 64 A F H 3<5S- 0 0 92 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.497 107.3-129.0 -84.7 -6.2 28.0 25.7 63.9 64 65 A Q T <<5 + 0 0 133 -3,-0.6 2,-0.3 -4,-0.5 -3,-0.2 0.904 54.2 149.5 54.8 53.2 25.5 28.6 64.5 65 66 A K < - 0 0 67 -5,-2.2 2,-0.4 -6,-0.2 -1,-0.2 -0.866 49.6-112.7-115.5 145.0 25.3 29.6 60.9 66 67 A K - 0 0 62 -2,-0.3 -35,-2.0 1,-0.1 2,-0.2 -0.667 30.6-123.6 -85.1 126.6 22.2 31.1 59.3 67 68 A V E +A 30 0A 3 -2,-0.4 -37,-0.3 -37,-0.2 3,-0.1 -0.477 32.9 170.3 -71.5 132.6 20.4 29.0 56.8 68 69 A T E + 0 0 26 -39,-2.9 35,-2.6 1,-0.3 2,-0.3 0.722 63.6 19.1-108.2 -34.9 19.8 30.4 53.3 69 70 A H E -Ac 29 103A 31 -40,-1.4 -40,-2.3 33,-0.2 2,-0.3 -0.981 53.2-168.3-143.9 148.2 18.6 27.5 51.2 70 71 A S E +Ac 28 104A 0 33,-2.1 35,-2.1 -2,-0.3 2,-0.3 -0.992 11.2 173.8-135.0 138.2 17.0 24.0 51.7 71 72 A I E -A 27 0A 2 -44,-2.0 -44,-2.4 -2,-0.3 2,-0.4 -0.989 9.3-169.6-143.4 144.0 16.5 21.3 49.0 72 73 A C E -A 26 0A 2 -2,-0.3 13,-2.5 13,-0.3 2,-0.3 -0.998 6.4-174.5-132.3 130.7 15.3 17.7 49.2 73 74 A L E +AD 25 84A 0 -48,-2.6 -48,-2.2 -2,-0.4 2,-0.3 -0.938 4.4 175.1-121.5 148.6 15.5 15.1 46.4 74 75 A A E -AD 24 83A 4 9,-1.9 9,-3.2 -2,-0.3 2,-0.3 -0.994 12.3-164.1-148.5 149.0 14.1 11.5 46.2 75 76 A R E -A 23 0A 26 -52,-3.0 -52,-2.2 -2,-0.3 7,-0.1 -0.980 23.3-135.8-131.8 145.8 13.8 8.7 43.6 76 77 A E S S- 0 0 100 5,-0.4 2,-0.3 -2,-0.3 -1,-0.1 0.810 86.9 -14.9 -74.9 -29.1 11.6 5.7 43.8 77 78 A N S > S- 0 0 61 4,-0.1 3,-1.5 -55,-0.1 -1,-0.2 -0.924 83.9 -82.9-156.6 179.3 14.4 3.4 42.7 78 79 A E T 3 S+ 0 0 57 1,-0.3 -56,-0.1 -2,-0.3 -58,-0.0 0.472 125.7 53.0 -69.9 -1.5 17.8 3.6 41.2 79 80 A H T 3 S+ 0 0 164 2,-0.1 2,-0.3 -58,-0.0 -1,-0.3 -0.113 93.7 83.9-123.9 30.4 16.2 3.8 37.7 80 81 A S S < S- 0 0 44 -3,-1.5 2,-0.1 3,-0.0 3,-0.0 -0.929 84.6-100.2-124.3 156.7 13.8 6.7 38.4 81 82 A E - 0 0 117 -2,-0.3 2,-0.5 1,-0.1 -5,-0.4 -0.357 39.0-100.5 -72.7 157.8 14.6 10.4 38.2 82 83 A L - 0 0 16 -7,-0.1 2,-0.4 -9,-0.1 -7,-0.2 -0.660 40.8-158.2 -74.2 122.6 15.3 12.5 41.2 83 84 A K E -D 74 0A 70 -9,-3.2 -9,-1.9 -2,-0.5 2,-0.4 -0.869 17.0-118.2-105.1 141.6 12.2 14.5 42.1 84 85 A V E -D 73 0A 2 -2,-0.4 2,-0.6 24,-0.3 24,-0.3 -0.666 25.4-160.9 -75.1 125.9 12.2 17.6 44.2 85 86 A L - 0 0 14 -13,-2.5 -13,-0.3 -2,-0.4 20,-0.1 -0.950 17.3-130.3-106.8 115.6 10.2 17.3 47.5 86 87 A S - 0 0 3 -2,-0.6 183,-0.1 181,-0.2 20,-0.1 -0.277 42.9 -90.9 -47.7 143.1 9.1 20.5 49.1 87 88 A P - 0 0 2 0, 0.0 182,-0.2 0, 0.0 -1,-0.1 -0.362 48.0-118.7 -60.4 141.3 10.1 20.5 52.7 88 89 A C > - 0 0 12 -3,-0.1 4,-2.2 180,-0.1 5,-0.2 -0.273 31.7 -94.1 -74.8 169.4 7.2 19.0 54.8 89 90 A G H > S+ 0 0 0 143,-0.3 4,-1.9 1,-0.2 144,-0.4 0.809 123.4 55.3 -52.7 -36.4 5.4 21.1 57.4 90 91 A V H > S+ 0 0 9 142,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.947 111.4 42.0 -63.8 -48.5 7.6 19.7 60.2 91 92 A a H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.850 110.0 58.9 -72.6 -26.3 10.8 20.7 58.5 92 93 A Q H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.906 103.9 52.7 -65.3 -38.8 9.3 24.1 57.5 93 94 A E H < S+ 0 0 1 -4,-1.9 4,-0.4 2,-0.2 -1,-0.2 0.917 110.1 47.3 -63.6 -40.3 8.8 24.8 61.2 94 95 A R H >< S+ 0 0 23 -4,-1.7 3,-1.5 1,-0.2 4,-0.3 0.948 112.5 49.7 -62.9 -47.0 12.5 24.0 61.9 95 96 A L H >< S+ 0 0 0 -4,-2.7 3,-2.2 1,-0.3 4,-0.4 0.847 95.8 71.8 -60.5 -34.0 13.5 26.2 59.0 96 97 A F G >< S+ 0 0 3 -4,-2.4 3,-0.9 1,-0.3 -1,-0.3 0.687 76.7 81.0 -61.5 -18.3 11.3 29.1 60.3 97 98 A Y G < S+ 0 0 28 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.908 97.1 42.8 -45.9 -46.0 13.9 29.5 63.1 98 99 A W G < S- 0 0 12 -3,-2.2 -1,-0.3 -4,-0.3 3,-0.2 0.480 123.0-107.2 -86.4 -9.3 15.9 31.4 60.6 99 100 A G X - 0 0 1 -3,-0.9 3,-1.3 -4,-0.4 -1,-0.2 -0.299 35.8 -54.3 115.0 176.8 12.9 33.3 59.2 100 101 A P T 3 S+ 0 0 30 0, 0.0 19,-2.5 0, 0.0 20,-0.3 0.570 118.1 61.2 -71.3 -12.1 10.5 33.8 56.4 101 102 A E T 3 + 0 0 104 -3,-0.2 -2,-0.1 16,-0.2 2,-0.1 0.322 65.1 128.9-103.6 6.3 13.1 34.4 53.6 102 103 A V < - 0 0 5 -3,-1.3 16,-2.1 -7,-0.1 2,-0.5 -0.441 62.9-124.8 -57.1 129.7 14.8 31.0 53.8 103 104 A Q E -cE 69 117A 55 -35,-2.6 -33,-2.1 14,-0.2 2,-0.4 -0.772 30.0-170.2 -89.9 124.6 14.8 29.7 50.2 104 105 A C E -cE 70 116A 0 12,-3.3 12,-2.7 -2,-0.5 2,-0.4 -0.929 23.7-124.3-120.5 133.5 13.2 26.3 49.6 105 106 A A E - E 0 115A 0 -35,-2.1 2,-0.3 -2,-0.4 10,-0.2 -0.571 35.9-143.0 -72.8 127.1 13.2 24.2 46.5 106 107 A I - 0 0 10 8,-2.6 8,-0.4 -2,-0.4 -22,-0.1 -0.720 13.6-105.3-101.9 147.4 9.6 23.4 45.6 107 108 A T + 0 0 4 160,-0.5 2,-0.3 -2,-0.3 -22,-0.1 -0.383 49.7 160.8 -57.6 132.9 7.9 20.4 44.1 108 109 A N > - 0 0 21 -24,-0.3 3,-1.8 -2,-0.1 -24,-0.3 -0.962 49.8-112.9-159.9 151.2 7.1 20.8 40.5 109 110 A A T 3 S+ 0 0 65 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.769 115.1 49.1 -54.7 -34.5 6.3 18.5 37.5 110 111 A K T 3 S- 0 0 157 -3,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.554 102.3-129.1 -85.0 -10.0 9.4 19.4 35.6 111 112 A Q < + 0 0 31 -3,-1.8 -2,-0.1 1,-0.2 2,-0.1 0.804 51.5 158.8 58.9 31.4 11.8 18.8 38.5 112 113 A D - 0 0 93 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119 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.931 117.3 47.0 -62.0 -45.2 7.1 42.4 66.0 133 134 A E H > S+ 0 0 81 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.901 115.3 46.4 -58.5 -45.1 8.6 39.9 68.4 134 135 A M H X S+ 0 0 29 -4,-2.9 4,-2.8 -7,-0.3 5,-0.2 0.913 108.7 52.9 -71.0 -40.6 9.5 37.5 65.5 135 136 A V H X S+ 0 0 58 -4,-2.8 4,-1.8 -5,-0.2 -1,-0.2 0.922 110.9 48.7 -62.6 -40.0 11.0 40.1 63.2 136 137 A K H < S+ 0 0 159 -4,-1.8 4,-0.5 -5,-0.2 -1,-0.2 0.919 112.4 48.5 -61.5 -46.0 13.3 41.3 66.0 137 138 A E H >< S+ 0 0 70 -4,-1.9 3,-1.3 1,-0.2 -2,-0.2 0.922 111.3 49.1 -58.5 -47.8 14.3 37.7 66.7 138 139 A W H >< S+ 0 0 28 -4,-2.8 3,-1.6 1,-0.3 -1,-0.2 0.818 101.2 62.6 -66.9 -31.6 15.0 36.9 63.1 139 140 A S T 3< S+ 0 0 94 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.655 96.5 64.5 -65.2 -14.3 17.1 40.1 62.7 140 141 A T T < 0 0 104 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.446 360.0 360.0 -88.2 -5.5 19.4 38.5 65.3 141 142 A R < 0 0 50 -3,-1.6 -76,-0.1 -4,-0.1 -75,-0.0 -0.626 360.0 360.0 -86.1 360.0 20.4 35.5 63.1 142 !* 0 0 0 0, 0.0 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16,-0.3 161,-0.2 165,-0.2 -0.906 34.1 -99.7-129.4 158.3 -4.2 21.4 75.0 183 41 B A - 0 0 10 -2,-0.3 11,-0.1 -16,-0.3 12,-0.1 -0.561 52.6-100.9 -73.7 145.3 -0.5 21.2 74.5 184 42 B P - 0 0 9 0, 0.0 2,-0.3 0, 0.0 9,-0.2 -0.363 22.1-123.1 -69.3 142.7 1.2 19.1 77.2 185 43 B D - 0 0 49 7,-0.1 2,-0.3 -3,-0.1 197,-0.1 -0.665 45.5-163.4 -67.9 144.2 2.9 20.5 80.2 186 44 B V - 0 0 52 -2,-0.3 3,-0.1 1,-0.1 193,-0.1 -0.911 47.3-172.9-137.9 156.2 6.5 19.1 80.1 187 45 B I S S+ 0 0 34 -2,-0.3 2,-0.6 191,-0.2 -1,-0.1 0.475 93.2 56.1-110.1 -20.8 9.8 18.4 82.0 188 46 B N S > S- 0 0 15 190,-0.2 3,-2.5 1,-0.1 -1,-0.2 -0.962 74.8-154.0-111.8 110.3 11.6 17.3 78.7 189 47 B A G > S+ 0 0 43 -2,-0.6 3,-1.7 1,-0.3 287,-0.3 0.842 93.6 64.8 -53.3 -35.6 11.4 20.0 76.1 190 48 B S G 3 S+ 0 0 26 1,-0.3 -1,-0.3 285,-0.1 288,-0.1 0.544 94.6 63.4 -68.4 -3.9 11.7 17.4 73.3 191 49 B T G < S+ 0 0 4 -3,-2.5 -1,-0.3 187,-0.1 -2,-0.2 0.344 73.7 118.2-100.6 4.3 8.3 16.0 74.5 192 50 B E < - 0 0 48 -3,-1.7 2,-0.3 281,-0.3 -7,-0.1 -0.378 45.6-164.6 -69.8 150.3 6.2 19.2 73.7 193 51 B L - 0 0 12 -9,-0.2 280,-0.1 -2,-0.1 282,-0.1 -0.970 27.4 -92.0-136.8 151.5 3.4 18.8 71.1 194 52 B b > - 0 0 12 -2,-0.3 3,-2.1 280,-0.1 4,-0.3 -0.283 42.3-112.1 -66.9 150.9 1.3 21.2 69.0 195 53 B M T 3 S+ 0 0 27 1,-0.3 3,-0.4 2,-0.1 -26,-0.4 0.760 112.3 56.7 -64.3 -28.7 -2.0 22.1 70.6 196 54 B E T 3> S+ 0 0 5 1,-0.2 4,-2.2 -28,-0.1 3,-0.3 0.608 81.3 93.4 -74.1 -14.6 -4.3 20.3 68.1 197 55 B T H <> S+ 0 0 0 -3,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.876 82.1 48.9 -53.2 -43.9 -2.6 16.9 68.7 198 56 B G H > S+ 0 0 10 -3,-0.4 4,-1.6 -4,-0.3 -1,-0.2 0.908 113.6 45.4 -64.5 -40.9 -5.0 15.5 71.3 199 57 B A H > S+ 0 0 0 -3,-0.3 4,-1.8 -4,-0.3 -1,-0.2 0.880 111.5 53.2 -71.8 -40.5 -8.1 16.4 69.4 200 58 B I H X S+ 0 0 1 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.924 108.6 50.7 -56.4 -45.9 -6.6 14.9 66.2 201 59 B L H X S+ 0 0 5 -4,-2.4 4,-2.3 -5,-0.2 123,-0.2 0.846 105.4 55.8 -65.1 -33.1 -5.9 11.7 68.1 202 60 B E H X S+ 0 0 32 -4,-1.6 4,-2.5 2,-0.2 5,-0.2 0.925 105.3 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112.6 49.7 -54.9 -39.1 -5.0 40.9 62.4 253 111 B K T 3 S- 0 0 159 1,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.595 101.3-127.7 -78.5 -9.1 -8.7 41.3 63.2 254 112 B Q < + 0 0 28 -3,-1.9 -2,-0.1 1,-0.2 2,-0.1 0.796 52.9 158.9 58.2 29.0 -9.0 38.0 64.9 255 113 B D - 0 0 79 1,-0.1 2,-0.9 -28,-0.1 -1,-0.2 -0.401 51.3-109.7 -67.3 159.2 -11.9 37.2 62.6 256 114 B I + 0 0 32 -3,-0.1 2,-0.5 -2,-0.1 -110,-0.1 -0.867 49.6 169.7 -95.4 105.5 -12.7 33.4 62.2 257 115 B I - 0 0 59 -2,-0.9 -8,-2.4 -8,-0.4 2,-0.5 -0.981 19.6-153.3-123.4 119.9 -11.6 32.7 58.7 258 116 B F E +J 248 0B 23 -2,-0.5 -10,-0.2 -10,-0.2 -12,-0.1 -0.781 15.3 175.4 -97.4 128.9 -11.3 29.2 57.4 259 117 B K E -J 247 0B 50 -12,-2.4 -12,-3.1 -2,-0.5 5,-0.1 -0.977 33.2-109.0-123.8 146.8 -9.0 28.2 54.6 260 118 B P E >> -J 246 0B 11 0, 0.0 3,-1.9 0, 0.0 4,-1.1 -0.371 30.3-111.6 -70.0 152.6 -8.3 24.6 53.2 261 119 B L H 3> S+ 0 0 0 -16,-1.8 4,-2.0 1,-0.3 3,-0.4 0.825 116.3 65.9 -50.4 -37.2 -5.0 22.9 53.9 262 120 B K H 34 S+ 0 0 96 -19,-2.3 -1,-0.3 1,-0.3 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51.6 163.7 -58.1 130.0 23.9 10.1 85.2 535 109 D N > - 0 0 24 -24,-0.3 3,-1.6 1,-0.1 -24,-0.3 -0.971 48.7-115.6-153.6 151.1 25.7 9.7 88.5 536 110 D A T 3 S+ 0 0 101 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.848 114.2 49.2 -56.3 -36.9 26.4 11.8 91.6 537 111 D K T 3 S- 0 0 171 1,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.586 102.0-128.5 -80.0 -10.4 30.2 11.9 91.0 538 112 D Q < + 0 0 36 -3,-1.6 -2,-0.1 1,-0.2 2,-0.1 0.758 54.1 154.7 56.9 29.0 30.0 12.9 87.3 539 113 D D - 0 0 83 -28,-0.1 2,-0.8 1,-0.1 -1,-0.2 -0.393 53.7-109.3 -67.4 157.4 32.3 9.9 86.5 540 114 D I + 0 0 37 -3,-0.1 2,-0.5 -2,-0.1 -110,-0.1 -0.887 48.3 168.9 -96.3 109.7 32.0 8.6 82.9 541 115 D I - 0 0 60 -2,-0.8 -8,-2.3 -8,-0.3 2,-0.4 -0.989 21.7-149.3-126.6 115.2 30.4 5.2 83.4 542 116 D F E +T 532 0D 27 -2,-0.5 -10,-0.2 -10,-0.2 -12,-0.1 -0.758 17.5 177.2 -90.6 128.2 29.1 3.3 80.3 543 117 D K E -T 531 0D 60 -12,-2.5 -12,-3.0 -2,-0.4 5,-0.1 -0.973 32.6-108.3-122.2 147.4 26.1 1.0 80.6 544 118 D P E >> -T 530 0D 11 0, 0.0 3,-2.2 0, 0.0 4,-1.2 -0.382 30.0-111.9 -70.1 152.5 24.4 -0.8 77.7 545 119 D L H 3> S+ 0 0 0 -16,-2.0 4,-2.0 1,-0.3 3,-0.4 0.840 116.5 64.7 -48.2 -42.5 21.0 0.3 76.5 546 120 D K H 34 S+ 0 0 98 -19,-2.2 -1,-0.3 1,-0.2 6,-0.2 0.746 104.7 46.2 -57.3 -25.0 19.5 -2.9 77.8 547 121 D E H <4 S+ 0 0 82 -3,-2.2 -1,-0.2 -20,-0.3 -2,-0.2 0.696 108.8 53.8 -86.5 -25.9 20.4 -1.7 81.4 548 122 D L H < S+ 0 0 1 -4,-1.2 -139,-0.4 -3,-0.4 -2,-0.2 0.778 127.0 23.7 -73.3 -28.0 19.1 1.8 80.7 549 123 D Q >< + 0 0 4 -4,-2.0 3,-1.2 -5,-0.2 -1,-0.3 -0.711 69.7 171.0-137.7 79.1 15.8 0.1 79.7 550 124 D P T 3 S+ 0 0 57 0, 0.0 -144,-0.1 0, 0.0 -143,-0.1 0.614 81.3 46.1 -66.6 -15.7 15.5 -3.3 81.3 551 125 D Y T 3 S+ 0 0 68 -145,-0.4 -159,-0.6 -146,-0.1 -180,-0.2 -0.147 82.5 170.4-116.3 41.5 11.9 -3.8 80.3 552 126 D H X - 0 0 6 -3,-1.2 3,-2.0 -6,-0.2 4,-0.2 -0.149 40.4-128.5 -64.6 141.0 12.3 -2.7 76.7 553 127 D W G > S+ 0 0 34 1,-0.3 3,-2.1 -181,-0.2 4,-0.3 0.735 101.4 75.2 -56.1 -27.1 9.3 -3.2 74.3 554 128 D T G > S+ 0 0 3 1,-0.3 3,-1.9 2,-0.2 7,-0.3 0.744 78.4 75.4 -61.8 -23.1 11.5 -4.9 71.8 555 129 D E G X S+ 0 0 101 -3,-2.0 3,-1.1 1,-0.3 -1,-0.3 0.742 83.3 66.5 -58.2 -22.3 11.5 -7.9 74.1 556 130 D A G < S+ 0 0 16 -3,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.694 113.7 30.5 -71.6 -18.4 7.9 -8.6 72.8 557 131 D Y G <> S+ 0 0 37 -3,-1.9 4,-2.3 -4,-0.3 -1,-0.3 -0.295 85.8 151.7-127.9 46.4 9.4 -9.3 69.4 558 132 D H H <> + 0 0 81 -3,-1.1 4,-2.6 1,-0.2 5,-0.2 0.865 67.0 40.3 -58.4 -55.8 12.7 -10.7 70.7 559 133 D D H > S+ 0 0 132 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.913 116.7 51.0 -60.6 -45.3 13.9 -13.2 68.0 560 134 D E H > S+ 0 0 115 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.895 113.1 45.7 -57.2 -43.2 12.7 -10.9 65.1 561 135 D M H X S+ 0 0 18 -4,-2.3 4,-3.2 -7,-0.3 5,-0.2 0.914 110.2 52.7 -71.9 -39.4 14.6 -7.9 66.6 562 136 D V H X S+ 0 0 69 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.923 110.5 49.4 -59.1 -42.7 17.8 -10.0 67.3 563 137 D K H < S+ 0 0 158 -4,-2.5 4,-0.4 -5,-0.2 -2,-0.2 0.943 112.6 47.3 -59.7 -47.0 17.6 -11.0 63.6 564 138 D E H >< S+ 0 0 72 -4,-2.2 3,-1.5 1,-0.2 4,-0.2 0.941 112.3 48.8 -61.3 -50.9 17.2 -7.4 62.6 565 139 D W H >< S+ 0 0 27 -4,-3.2 3,-1.6 1,-0.3 -1,-0.2 0.769 98.2 67.8 -60.9 -29.7 20.1 -6.2 64.8 566 140 D S T 3< S+ 0 0 97 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.643 92.3 64.8 -69.0 -12.1 22.4 -8.9 63.5 567 141 D T T < 0 0 105 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.640 360.0 360.0 -77.0 -17.5 22.4 -7.1 60.2 568 142 D R < 0 0 69 -3,-1.6 -75,-0.1 -4,-0.2 -43,-0.0 -0.250 360.0 360.0 -66.7 360.0 24.1 -3.9 61.6