==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 13-JUL-10 3NXF . COMPND 2 MOLECULE: RETRO-ALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR E.A.ALTHOFF,L.JIANG,L.WANG,J.K.LASSILA,J.MOODY,J.BOLDUC,Z.Z. . 248 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11626.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 32.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.0 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 1 1 0 2 3 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 0 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 48 0, 0.0 135,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 172.7 27.2 -24.4 20.5 2 3 A R - 0 0 80 133,-2.6 2,-0.6 1,-0.2 135,-0.1 -0.122 360.0 -73.8 -65.4 166.9 27.9 -23.0 24.0 3 4 A Y - 0 0 246 133,-0.1 2,-0.4 1,-0.0 -1,-0.2 -0.546 69.7-178.9 -60.1 111.1 25.2 -22.1 26.6 4 5 A L + 0 0 44 -2,-0.6 2,-0.2 -3,-0.1 131,-0.0 -0.921 23.1 174.8-126.4 145.9 23.7 -18.9 25.1 5 6 A K > + 0 0 160 -2,-0.4 4,-0.9 4,-0.0 3,-0.4 -0.769 50.2 33.2-128.0 179.7 21.1 -16.3 25.9 6 7 A G H > S- 0 0 51 -2,-0.2 4,-1.0 1,-0.2 178,-0.1 -0.360 117.3 -33.1 79.5-154.0 20.1 -13.0 24.2 7 8 A W H > S+ 0 0 59 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.807 136.4 63.4 -72.0 -31.6 20.1 -12.3 20.5 8 9 A L H > S+ 0 0 19 -3,-0.4 4,-1.9 2,-0.2 5,-0.2 0.868 98.2 55.4 -58.3 -43.2 23.3 -14.6 20.2 9 10 A E H X S+ 0 0 102 -4,-0.9 4,-1.6 1,-0.2 -1,-0.2 0.947 112.9 42.0 -46.6 -53.9 21.1 -17.5 21.4 10 11 A D H X S+ 0 0 56 -4,-1.0 4,-2.1 1,-0.2 -2,-0.2 0.806 112.0 51.5 -73.0 -36.1 18.7 -16.8 18.5 11 12 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.861 109.5 51.1 -74.3 -31.2 21.2 -16.1 15.8 12 13 A V H X S+ 0 0 3 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.870 111.0 48.7 -69.1 -39.0 23.1 -19.4 16.6 13 14 A Q H X S+ 0 0 96 -4,-1.6 4,-0.7 -5,-0.2 -2,-0.2 0.882 111.7 50.1 -67.9 -38.3 19.8 -21.2 16.3 14 15 A L H >< S+ 0 0 55 -4,-2.1 3,-0.7 1,-0.2 -2,-0.2 0.901 109.5 50.8 -60.4 -44.5 19.1 -19.4 13.0 15 16 A S H >< S+ 0 0 4 -4,-2.1 3,-1.7 1,-0.3 -2,-0.2 0.864 101.1 61.9 -68.0 -37.8 22.6 -20.4 11.7 16 17 A L H 3< S+ 0 0 49 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.783 107.2 46.4 -53.2 -31.5 22.1 -24.1 12.5 17 18 A R T << S+ 0 0 189 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.372 79.6 131.6 -97.9 4.6 19.2 -24.1 10.1 18 19 A R < - 0 0 12 -3,-1.7 2,-0.1 -4,-0.2 -3,-0.1 -0.370 60.7-122.8 -61.6 121.3 20.9 -22.2 7.2 19 20 A P - 0 0 98 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.476 26.6-124.3 -66.9 139.3 20.3 -24.2 4.0 20 21 A S - 0 0 45 -2,-0.1 2,-0.2 1,-0.1 97,-0.1 -0.380 23.5-126.4 -77.4 161.2 23.6 -25.2 2.3 21 22 A V - 0 0 30 95,-0.3 2,-0.5 -2,-0.1 102,-0.1 -0.660 4.8-144.5-106.5 163.2 24.4 -24.2 -1.3 22 23 A R + 0 0 202 -2,-0.2 2,-0.3 2,-0.0 98,-0.0 -0.973 48.3 132.2-124.3 107.7 25.4 -26.1 -4.4 23 24 A A - 0 0 37 -2,-0.5 2,-0.5 2,-0.0 101,-0.1 -0.961 51.9-118.3-153.5 154.3 27.8 -23.9 -6.3 24 25 A S - 0 0 96 -2,-0.3 2,-0.3 100,-0.1 -2,-0.0 -0.906 27.5-121.6-106.1 130.7 31.2 -24.4 -8.0 25 26 A R + 0 0 36 -2,-0.5 98,-0.1 1,-0.2 99,-0.1 -0.543 28.8 179.2 -69.3 127.8 34.2 -22.4 -6.8 26 27 A Q + 0 0 156 -2,-0.3 -1,-0.2 97,-0.1 99,-0.1 0.915 59.5 52.0 -86.1 -75.3 35.8 -20.3 -9.6 27 28 A R S S- 0 0 35 1,-0.1 2,-0.1 72,-0.0 98,-0.1 -0.001 84.3-113.6 -61.3 161.8 38.7 -18.4 -8.0 28 29 A P - 0 0 99 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.474 49.1 -76.3 -86.2 175.2 41.5 -20.0 -6.1 29 30 A I - 0 0 50 -2,-0.1 2,-0.7 122,-0.1 98,-0.1 -0.600 40.7-160.8 -74.7 121.2 42.0 -19.3 -2.3 30 31 A I - 0 0 48 -2,-0.5 76,-0.3 74,-0.1 2,-0.3 -0.921 22.8-130.9-100.3 104.6 43.5 -15.9 -1.8 31 32 A S > - 0 0 26 -2,-0.7 4,-1.5 1,-0.1 5,-0.1 -0.383 17.7-165.4 -61.3 120.4 44.9 -16.1 1.8 32 33 A L H > S+ 0 0 2 -2,-0.3 4,-1.9 2,-0.2 -1,-0.1 0.942 88.6 50.7 -70.9 -49.3 43.9 -13.1 3.9 33 34 A N H > S+ 0 0 12 121,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.839 110.8 51.4 -58.1 -34.7 46.4 -13.7 6.7 34 35 A E H > S+ 0 0 131 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.889 107.2 50.8 -69.5 -40.7 49.2 -13.9 4.1 35 36 A R H X S+ 0 0 65 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.836 107.0 56.4 -67.5 -30.1 48.3 -10.7 2.4 36 37 A I H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.949 107.8 46.6 -60.1 -49.7 48.4 -9.0 5.8 37 38 A L H X S+ 0 0 73 -4,-1.6 4,-1.8 1,-0.2 -2,-0.2 0.789 111.7 52.5 -62.3 -31.5 52.0 -10.3 6.3 38 39 A E H X S+ 0 0 84 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.884 108.0 50.3 -71.8 -39.4 52.7 -9.0 2.8 39 40 A F H <>S+ 0 0 8 -4,-2.4 5,-3.0 2,-0.2 -2,-0.2 0.822 108.6 52.7 -68.1 -33.6 51.3 -5.6 3.7 40 41 A N H ><5S+ 0 0 27 -4,-1.9 3,-0.9 3,-0.2 -2,-0.2 0.933 110.2 47.2 -63.6 -49.3 53.5 -5.4 6.8 41 42 A K H 3<5S+ 0 0 160 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.913 115.4 45.3 -57.8 -45.5 56.6 -6.2 4.8 42 43 A R T 3<5S- 0 0 141 -4,-2.3 -1,-0.3 2,-0.1 -2,-0.2 0.526 111.7-127.2 -73.7 -7.2 55.6 -3.5 2.2 43 44 A N T < 5 + 0 0 134 -3,-0.9 2,-0.5 1,-0.2 -3,-0.2 0.824 59.4 144.9 58.6 33.8 54.8 -1.2 5.2 44 45 A I < - 0 0 51 -5,-3.0 2,-0.3 -6,-0.2 -1,-0.2 -0.894 60.3-107.3 -98.8 131.5 51.3 -0.5 3.8 45 46 A T - 0 0 17 -2,-0.5 2,-0.9 201,-0.4 183,-0.1 -0.414 32.8-140.1 -61.4 115.9 48.6 -0.1 6.5 46 47 A A + 0 0 1 181,-0.5 183,-2.4 -2,-0.3 2,-0.5 -0.711 26.9 177.5 -86.8 101.8 46.5 -3.3 6.2 47 48 A I E -a 229 0A 0 -2,-0.9 30,-2.6 28,-0.4 31,-0.9 -0.924 21.2-149.1-111.1 126.3 42.8 -2.4 6.6 48 49 A I E -ab 230 78A 2 181,-4.1 183,-1.8 -2,-0.5 2,-0.4 -0.859 18.5-152.7 -92.9 117.3 40.0 -5.0 6.4 49 50 A A E -ab 231 79A 0 29,-2.0 31,-3.1 -2,-0.7 2,-0.4 -0.738 6.4-148.3 -93.4 137.8 36.9 -3.3 5.0 50 51 A T E - b 0 80A 3 181,-0.8 2,-0.6 -2,-0.4 31,-0.2 -0.864 9.0-155.5-109.2 137.5 33.4 -4.6 5.8 51 52 A Y E + b 0 81A 14 29,-3.0 31,-2.5 -2,-0.4 2,-0.3 -0.964 32.9 150.6-105.1 119.1 30.3 -4.6 3.8 52 53 A M - 0 0 17 -2,-0.6 9,-0.2 29,-0.2 37,-0.1 -0.867 33.4-163.3-153.4 109.4 27.3 -4.8 6.1 53 54 A R S S+ 0 0 78 35,-0.4 8,-2.5 -2,-0.3 2,-0.3 0.921 79.3 19.2 -52.2 -49.0 23.8 -3.4 5.5 54 55 A K + 0 0 83 34,-1.1 -1,-0.1 6,-0.2 5,-0.1 -0.928 61.5 164.4-135.9 145.7 22.7 -3.5 9.1 55 56 A S - 0 0 17 3,-0.3 3,-0.4 -2,-0.3 5,-0.1 -0.957 42.4-125.2-149.1 165.7 24.2 -3.8 12.6 56 57 A P S S+ 0 0 68 0, 0.0 32,-0.0 0, 0.0 3,-0.0 0.459 109.6 60.1 -89.2 -1.8 23.2 -3.3 16.3 57 58 A W S S- 0 0 45 2,-0.1 2,-0.3 0, 0.0 176,-0.1 -0.281 118.1 -0.8-115.2 43.3 26.2 -0.8 16.6 58 59 A G S S- 0 0 41 -3,-0.4 -3,-0.3 175,-0.0 2,-0.3 -0.959 88.5 -60.7 162.2-174.0 25.1 1.7 14.0 59 60 A L - 0 0 130 -2,-0.3 -2,-0.1 -5,-0.1 0, 0.0 -0.709 53.1 -95.2-102.1 149.6 22.4 2.6 11.4 60 61 A D - 0 0 101 -2,-0.3 2,-0.4 -6,-0.1 -6,-0.2 -0.304 38.6-167.1 -55.1 136.5 21.3 0.7 8.3 61 62 A V - 0 0 24 -8,-2.5 2,-0.6 -9,-0.2 -9,-0.1 -0.992 9.9-159.8-129.7 127.7 23.0 1.8 5.1 62 63 A E + 0 0 136 -2,-0.4 2,-0.3 2,-0.0 -9,-0.0 -0.939 32.1 146.6-100.4 115.8 21.8 0.8 1.6 63 64 A R - 0 0 80 -2,-0.6 -2,-0.1 0, 0.0 3,-0.0 -0.948 57.5 -82.1-141.1 165.4 24.6 1.1 -1.0 64 65 A D > - 0 0 74 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 -0.587 34.6-158.3 -69.0 114.9 25.8 -0.5 -4.1 65 66 A P H > S+ 0 0 33 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.790 89.3 52.1 -65.6 -30.0 27.9 -3.5 -3.0 66 67 A I H > S+ 0 0 54 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.944 110.1 45.3 -74.2 -50.1 29.8 -3.7 -6.3 67 68 A E H > S+ 0 0 144 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.860 116.0 49.4 -57.6 -41.9 30.9 -0.1 -6.4 68 69 A Y H X S+ 0 0 4 -4,-1.9 4,-2.7 2,-0.2 5,-0.2 0.962 112.9 46.1 -55.6 -58.3 31.9 -0.4 -2.7 69 70 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.874 112.7 48.9 -54.4 -45.4 33.8 -3.6 -3.4 70 71 A K H < S+ 0 0 101 -4,-2.8 4,-0.4 2,-0.2 -1,-0.2 0.886 111.8 49.8 -68.7 -36.6 35.6 -2.2 -6.5 71 72 A F H >< S+ 0 0 36 -4,-1.8 3,-1.9 -5,-0.2 4,-0.4 0.980 113.0 45.7 -62.3 -56.3 36.6 0.9 -4.6 72 73 A M H >X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.3 3,-1.7 0.793 96.3 74.3 -55.9 -34.5 38.0 -1.1 -1.6 73 74 A E T 3< S+ 0 0 55 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.755 96.0 53.3 -50.3 -24.6 39.8 -3.4 -4.0 74 75 A R T <4 S+ 0 0 172 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.706 128.3 11.5 -82.5 -22.4 42.2 -0.5 -4.5 75 76 A Y T <4 S+ 0 0 55 -3,-1.7 -28,-0.4 -4,-0.4 -2,-0.2 0.729 100.5 89.0-123.8 -45.8 42.9 0.1 -0.7 76 77 A A < - 0 0 0 -4,-2.6 -28,-0.2 1,-0.1 3,-0.1 -0.290 61.9-140.9 -71.7 147.2 41.7 -2.7 1.6 77 78 A V S S- 0 0 0 -30,-2.6 2,-0.3 1,-0.2 -29,-0.2 0.754 85.2 -17.2 -74.8 -23.9 43.9 -5.7 2.5 78 79 A G E -b 48 0A 0 -31,-0.9 -29,-2.0 26,-0.1 2,-0.5 -0.970 68.3-112.4-168.8 171.1 40.7 -7.8 2.3 79 80 A L E -bc 49 106A 0 26,-2.8 28,-3.7 -2,-0.3 2,-0.5 -0.975 14.2-158.0-124.7 129.4 36.9 -7.6 2.3 80 81 A S E -bc 50 107A 3 -31,-3.1 -29,-3.0 -2,-0.5 2,-0.5 -0.882 12.0-168.0-100.0 129.0 34.6 -8.8 5.0 81 82 A I E -bc 51 108A 0 26,-2.7 28,-2.2 -2,-0.5 2,-0.4 -0.973 17.2-136.9-123.8 116.5 31.0 -9.5 3.7 82 83 A C E + c 0 109A 5 -31,-2.5 9,-0.9 -2,-0.5 -29,-0.2 -0.568 27.0 171.3 -71.3 125.4 28.3 -10.0 6.2 83 84 A T + 0 0 0 26,-2.1 2,-0.2 -2,-0.4 9,-0.2 0.337 35.8 120.5-114.4 -1.0 26.1 -12.9 5.0 84 85 A E - 0 0 8 25,-0.8 6,-2.7 1,-0.1 4,-0.3 -0.532 49.6-156.2 -71.9 134.9 24.0 -13.3 8.2 85 86 A E S > S+ 0 0 89 4,-0.2 4,-1.2 -2,-0.2 -1,-0.1 0.928 71.3 45.1 -82.1 -54.2 20.3 -12.8 7.3 86 87 A K T 4 S+ 0 0 115 1,-0.2 -1,-0.1 2,-0.2 -2,-0.0 0.941 124.2 21.7 -67.7 -55.1 18.1 -11.7 10.3 87 88 A Y T 4 S+ 0 0 68 1,-0.1 -1,-0.2 -33,-0.1 -2,-0.1 0.616 135.8 32.7 -92.9 -17.3 20.1 -9.0 12.0 88 89 A A T 4 S- 0 0 5 -4,-0.3 -34,-1.1 2,-0.1 -35,-0.4 0.479 89.5-136.9-115.8 -8.3 22.4 -7.9 9.2 89 90 A N < + 0 0 75 -4,-1.2 -4,-0.2 -36,-0.2 -3,-0.1 0.806 52.8 154.7 49.4 33.9 20.1 -8.4 6.2 90 91 A G - 0 0 14 -6,-2.7 2,-0.3 -36,-0.1 -7,-0.3 -0.224 28.1-146.6 -84.8 177.2 23.2 -9.9 4.5 91 92 A S > - 0 0 40 -9,-0.9 4,-1.4 1,-0.1 -7,-0.1 -0.995 28.0-138.5-155.1 139.6 23.2 -12.5 1.7 92 93 A Y H > S+ 0 0 21 -2,-0.3 4,-2.4 -9,-0.2 5,-0.1 0.886 109.8 54.9 -59.1 -40.4 25.0 -15.5 0.1 93 94 A E H > S+ 0 0 80 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.883 103.7 53.0 -63.5 -42.2 24.3 -14.0 -3.3 94 95 A T H > S+ 0 0 26 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.862 110.2 49.8 -57.5 -39.8 26.0 -10.7 -2.4 95 96 A L H X S+ 0 0 0 -4,-1.4 4,-3.1 2,-0.2 5,-0.2 0.960 111.7 47.2 -62.0 -53.0 29.0 -12.7 -1.3 96 97 A R H X S+ 0 0 90 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.889 113.5 48.4 -57.5 -43.7 29.0 -14.6 -4.6 97 98 A K H < S+ 0 0 108 -4,-2.9 4,-0.4 2,-0.2 -1,-0.2 0.863 114.3 45.0 -67.8 -38.6 28.7 -11.4 -6.7 98 99 A I H >X S+ 0 0 1 -4,-2.0 3,-1.7 -5,-0.2 4,-1.5 0.957 111.8 51.8 -70.6 -49.7 31.4 -9.6 -4.8 99 100 A A H 3< S+ 0 0 4 -4,-3.1 3,-0.3 1,-0.3 -2,-0.2 0.867 108.9 52.2 -49.3 -42.6 33.8 -12.6 -4.9 100 101 A S T 3< S+ 0 0 78 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.626 113.0 45.5 -69.0 -15.2 33.2 -12.8 -8.7 101 102 A S T <4 S+ 0 0 37 -3,-1.7 2,-0.3 -4,-0.4 -1,-0.2 0.627 108.6 50.6-108.3 -20.6 34.1 -9.1 -9.2 102 103 A V < - 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0 0 44 -2,-0.3 4,-2.8 1,-0.1 5,-0.1 -0.229 38.4-109.2 -56.8 157.3 32.3 -25.5 22.4 138 139 A E H > S+ 0 0 79 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.853 122.3 52.1 -60.3 -34.6 36.1 -26.1 22.4 139 140 A R H > S+ 0 0 214 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.962 110.9 43.8 -65.8 -54.0 35.3 -29.3 20.5 140 141 A E H > S+ 0 0 47 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.902 113.8 54.6 -53.6 -44.9 33.2 -27.6 17.8 141 142 A L H X S+ 0 0 0 -4,-2.8 4,-1.4 1,-0.2 -1,-0.2 0.868 110.7 42.4 -60.9 -42.4 35.9 -25.0 17.6 142 143 A E H X S+ 0 0 62 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.886 114.2 52.8 -69.4 -40.5 38.7 -27.4 17.0 143 144 A S H X S+ 0 0 52 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.900 112.7 42.1 -62.9 -45.2 36.6 -29.4 14.6 144 145 A L H X S+ 0 0 8 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.768 109.9 57.4 -79.2 -30.0 35.7 -26.5 12.4 145 146 A L H X S+ 0 0 0 -4,-1.4 4,-1.7 -5,-0.3 -2,-0.2 0.955 112.5 41.8 -60.1 -47.7 39.1 -25.0 12.5 146 147 A E H X S+ 0 0 119 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.886 113.0 53.4 -64.1 -43.9 40.4 -28.4 11.0 147 148 A Y H < S+ 0 0 57 -4,-2.3 4,-0.5 1,-0.2 -1,-0.2 0.892 110.5 46.0 -60.9 -44.4 37.6 -28.6 8.5 148 149 A A H ><>S+ 0 0 0 -4,-2.2 5,-2.1 1,-0.2 3,-0.9 0.855 110.6 54.8 -62.2 -39.0 38.3 -25.1 7.2 149 150 A R H ><5S+ 0 0 76 -4,-1.7 3,-2.5 1,-0.2 -2,-0.2 0.869 96.2 65.1 -64.6 -36.9 42.0 -26.0 7.1 150 151 A S T 3<5S+ 0 0 94 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.686 102.3 50.2 -59.6 -20.5 41.2 -29.1 4.9 151 152 A Y T < 5S- 0 0 64 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.354 126.1-103.2 -91.9 -1.2 40.0 -26.6 2.2 152 153 A G T < 5S+ 0 0 59 -3,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.668 80.5 134.2 81.0 17.4 43.2 -24.6 2.5 153 154 A M < - 0 0 2 -5,-2.1 -1,-0.3 -6,-0.1 -2,-0.2 -0.781 46.5-153.8 -97.8 144.1 41.5 -21.8 4.5 154 155 A E - 0 0 14 -27,-0.4 -121,-0.2 -2,-0.3 -122,-0.2 -0.943 21.0-147.2-116.0 105.3 42.9 -20.3 7.7 155 156 A P - 0 0 0 0, 0.0 2,-0.6 0, 0.0 19,-0.3 -0.305 12.4-121.6 -67.1 152.9 40.0 -19.1 9.8 156 157 A I E -e 130 0A 9 -27,-1.8 -25,-2.8 18,-0.1 2,-0.6 -0.880 22.2-141.1 -94.9 126.3 40.3 -16.0 12.0 157 158 A I E -ef 131 176A 0 18,-3.0 20,-3.1 -2,-0.6 2,-0.6 -0.830 14.4-146.4 -92.3 121.0 39.6 -16.9 15.6 158 159 A X E +ef 132 177A 38 -27,-2.9 -25,-1.4 -2,-0.6 -24,-0.4 -0.788 21.8 179.6 -98.2 117.1 37.6 -14.1 17.2 159 160 A I E + f 0 178A 1 18,-3.2 20,-2.3 -2,-0.6 3,-0.1 -0.772 23.6 177.1-120.1 162.6 38.3 -13.4 20.9 160 161 A N + 0 0 20 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.445 67.0 16.1-138.7 -17.9 37.0 -11.0 23.5 161 162 A D S > S- 0 0 47 35,-0.0 4,-2.4 1,-0.0 -1,-0.3 -0.917 86.6 -83.1-156.7 174.3 38.6 -11.9 26.8 162 163 A E H > S+ 0 0 115 -2,-0.3 4,-2.6 1,-0.2 5,-0.1 0.845 124.8 50.8 -58.0 -36.8 41.5 -13.8 28.5 163 164 A N H > S+ 0 0 103 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.878 109.6 48.8 -70.1 -40.3 39.5 -17.1 28.4 164 165 A D H > S+ 0 0 6 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.921 113.5 49.4 -62.4 -44.5 38.7 -16.8 24.7 165 166 A L H X S+ 0 0 4 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.936 108.2 50.3 -62.1 -52.4 42.4 -16.1 24.1 166 167 A D H X S+ 0 0 80 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.907 112.2 49.0 -50.5 -47.3 43.7 -19.0 26.1 167 168 A I H X S+ 0 0 3 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.825 108.6 53.3 -63.3 -35.7 41.3 -21.3 24.2 168 169 A A H <>S+ 0 0 0 -4,-1.8 5,-2.2 -3,-0.2 4,-0.2 0.896 112.7 43.7 -67.1 -42.7 42.4 -19.9 20.8 169 170 A L H ><5S+ 0 0 63 -4,-2.5 3,-1.5 3,-0.2 -2,-0.2 0.917 110.6 56.6 -66.7 -42.1 46.0 -20.6 21.7 170 171 A R H 3<5S+ 0 0 137 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.837 108.6 45.4 -58.1 -39.2 45.0 -24.0 23.0 171 172 A I T 3<5S- 0 0 20 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.455 122.0-108.8 -84.5 -1.5 43.4 -25.0 19.7 172 173 A G T < 5 - 0 0 35 -3,-1.5 2,-0.2 -4,-0.2 -3,-0.2 0.944 45.8-173.6 76.1 51.0 46.5 -23.6 17.9 173 174 A A < + 0 0 8 -5,-2.2 -1,-0.2 1,-0.1 3,-0.1 -0.557 17.1 179.8 -78.5 143.5 45.1 -20.4 16.2 174 175 A R S S+ 0 0 143 -19,-0.3 31,-2.7 1,-0.3 2,-0.4 0.407 74.6 49.3-118.4 -4.6 47.4 -18.6 13.8 175 176 A F E S- g 0 205A 0 -20,-0.3 -18,-3.0 29,-0.2 2,-0.4 -0.939 72.9-176.8-144.3 102.8 45.1 -15.8 12.8 176 177 A I E -fg 157 206A 0 29,-2.9 31,-3.0 -2,-0.4 2,-0.6 -0.913 18.5-155.1-116.3 136.4 43.3 -14.0 15.7 177 178 A G E -fg 158 207A 1 -20,-3.1 -18,-3.2 -2,-0.4 2,-0.8 -0.941 10.6-158.9-102.8 117.8 40.7 -11.2 15.8 178 179 A I E -fg 159 208A 0 29,-3.1 31,-2.5 -2,-0.6 2,-0.4 -0.875 10.8-161.4 -98.1 106.1 40.8 -9.2 19.0 179 180 A C E - g 0 209A 8 -20,-2.3 31,-0.1 -2,-0.8 29,-0.0 -0.735 16.6-164.2 -85.8 137.3 37.4 -7.4 19.4 180 181 A S S S+ 0 0 6 29,-0.6 9,-2.3 -2,-0.4 2,-0.5 0.631 70.7 86.3 -88.4 -19.6 37.1 -4.4 21.8 181 182 A R B S-I 188 0B 56 7,-0.2 2,-0.5 28,-0.1 7,-0.2 -0.733 72.4-143.4 -90.7 121.9 33.3 -4.8 21.8 182 183 A D > - 0 0 57 5,-2.0 4,-0.8 -2,-0.5 -2,-0.1 -0.718 18.6-148.8 -70.7 127.2 31.6 -7.1 24.3 183 184 A W T 4 S+ 0 0 29 -2,-0.5 -1,-0.1 2,-0.2 -175,-0.0 0.763 87.4 43.9 -80.8 -23.8 28.8 -8.4 22.1 184 185 A E T 4 S+ 0 0 144 1,-0.1 -1,-0.2 3,-0.1 -177,-0.1 0.908 127.5 28.5 -85.0 -43.2 26.1 -9.0 24.7 185 186 A T T 4 S- 0 0 68 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.479 97.1-140.9 -94.3 -7.3 26.6 -5.7 26.7 186 187 A L < + 0 0 56 -4,-0.8 2,-0.3 1,-0.2 -3,-0.1 0.427 48.9 147.5 61.3 5.1 27.8 -3.9 23.5 187 188 A E - 0 0 134 -6,-0.1 -5,-2.0 1,-0.1 2,-0.4 -0.538 43.9-137.3 -83.6 127.5 30.4 -2.0 25.5 188 189 A I B -I 181 0B 84 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.657 20.5-178.5 -77.3 126.7 33.8 -1.1 24.0 189 190 A N > + 0 0 82 -9,-2.3 4,-1.7 -2,-0.4 22,-0.0 -0.819 9.6 174.1-129.0 96.9 36.8 -1.6 26.2 190 191 A K H > S+ 0 0 79 -2,-0.4 4,-2.1 2,-0.2 5,-0.2 0.758 80.1 59.0 -69.6 -30.1 40.1 -0.5 24.6 191 192 A E H > S+ 0 0 166 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.949 108.0 46.4 -64.0 -47.3 42.2 -1.1 27.8 192 193 A N H > S+ 0 0 55 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.912 110.4 54.6 -56.7 -44.9 41.1 -4.8 27.7 193 194 A Q H X S+ 0 0 2 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.891 108.3 47.6 -58.7 -45.5 41.9 -5.0 24.0 194 195 A R H X S+ 0 0 76 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.870 110.7 51.9 -65.4 -38.1 45.4 -3.8 24.4 195 196 A K H X S+ 0 0 120 -4,-2.0 4,-0.8 2,-0.2 3,-0.4 0.959 109.6 49.2 -62.4 -50.9 46.0 -6.2 27.3 196 197 A L H >< S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.2 -2,-0.2 0.928 109.8 52.5 -49.9 -50.4 44.8 -9.1 25.2 197 198 A I H >< S+ 0 0 3 -4,-2.2 3,-1.2 1,-0.3 -1,-0.2 0.802 104.5 55.5 -57.1 -35.3 47.1 -8.0 22.3 198 199 A S H 3< S+ 0 0 86 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.694 103.6 57.0 -73.0 -18.9 50.2 -8.0 24.6 199 200 A M T << S+ 0 0 82 -3,-1.4 -1,-0.3 -4,-0.8 -2,-0.2 0.282 87.3 94.4 -99.0 9.1 49.5 -11.5 25.5 200 201 A I S < S- 0 0 14 -3,-1.2 6,-0.1 -4,-0.1 -35,-0.0 -0.888 82.6-104.1-107.6 131.9 49.6 -13.0 22.0 201 202 A P > - 0 0 60 0, 0.0 3,-1.4 0, 0.0 -2,-0.1 -0.122 29.6-117.9 -48.4 144.0 52.7 -14.6 20.4 202 203 A S T 3 S+ 0 0 113 1,-0.2 4,-0.1 3,-0.0 -2,-0.0 0.657 110.3 58.2 -58.8 -21.8 54.5 -12.4 17.8 203 204 A N T 3 S+ 0 0 133 2,-0.1 2,-0.4 0, 0.0 -1,-0.2 0.551 80.7 95.6 -94.5 -9.7 53.9 -15.0 15.0 204 205 A V S < S- 0 0 8 -3,-1.4 2,-0.6 -29,-0.1 -29,-0.2 -0.674 84.5-121.0 -71.1 132.3 50.1 -15.1 15.3 205 206 A V E -g 175 0A 6 -31,-2.7 -29,-2.9 -2,-0.4 2,-0.5 -0.733 35.8-155.6 -76.4 118.6 48.6 -12.7 12.7 206 207 A K E -g 176 0A 7 -2,-0.6 22,-2.0 19,-0.3 21,-1.8 -0.864 14.2-167.8-107.7 126.5 46.6 -10.3 14.9 207 208 A V E -gh 177 228A 3 -31,-3.0 -29,-3.1 -2,-0.5 2,-0.5 -0.960 10.6-150.4-113.5 120.7 43.6 -8.2 13.8 208 209 A A E -gh 178 229A 0 20,-2.2 22,-2.3 -2,-0.5 2,-0.4 -0.798 16.4-135.8 -87.0 127.6 42.3 -5.3 16.0 209 210 A S E -gh 179 230A 21 -31,-2.5 -29,-0.6 -2,-0.5 2,-0.3 -0.767 44.3 -69.6 -93.1 137.7 38.5 -4.7 15.6 210 211 A T S S+ 0 0 45 20,-2.4 23,-0.1 -2,-0.4 -1,-0.1 0.024 82.2 119.1 -60.0 91.1 37.4 -1.1 15.4 211 212 A G + 0 0 13 -2,-0.3 2,-0.7 -21,-0.0 -1,-0.2 -0.041 69.9 121.2 -91.7 19.6 37.6 1.2 18.2 212 213 A I + 0 0 2 18,-0.3 -2,-0.1 1,-0.2 3,-0.1 -0.721 17.1 132.3 -98.5 107.0 39.8 2.5 15.3 213 214 A S + 0 0 85 -2,-0.7 2,-0.3 1,-0.1 -1,-0.2 0.626 60.3 60.0-119.5 -25.4 39.1 5.9 13.8 214 215 A E S > S- 0 0 108 1,-0.1 4,-1.6 31,-0.0 3,-0.1 -0.721 70.8-129.7-113.1 155.7 42.5 7.6 13.6 215 216 A R H > S+ 0 0 66 -2,-0.3 4,-2.7 2,-0.2 5,-0.1 0.886 111.8 54.0 -61.7 -42.9 45.8 7.0 11.9 216 217 A N H > S+ 0 0 85 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.697 105.0 55.1 -73.2 -17.6 47.7 7.5 15.2 217 218 A E H > S+ 0 0 16 2,-0.2 4,-2.3 3,-0.1 -1,-0.2 0.907 108.7 47.5 -69.2 -49.8 45.5 4.9 16.7 218 219 A I H X S+ 0 0 0 -4,-1.6 4,-3.1 1,-0.2 -2,-0.2 0.937 113.4 49.6 -49.9 -52.1 46.6 2.5 13.9 219 220 A E H X S+ 0 0 81 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.845 108.7 50.1 -62.0 -41.3 50.2 3.5 14.6 220 221 A E H X S+ 0 0 87 -4,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.946 115.3 44.3 -62.9 -46.4 50.0 2.9 18.3 221 222 A L H <>S+ 0 0 0 -4,-2.3 5,-2.6 2,-0.2 4,-0.4 0.853 109.1 55.9 -68.4 -35.4 48.5 -0.5 17.7 222 223 A R H ><5S+ 0 0 80 -4,-3.1 3,-1.6 3,-0.2 -1,-0.2 0.937 107.0 51.5 -55.9 -47.3 51.1 -1.2 15.0 223 224 A K H 3<5S+ 0 0 163 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.883 105.7 54.7 -54.8 -44.2 53.8 -0.5 17.6 224 225 A L T 3<5S- 0 0 92 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.536 129.8 -96.9 -70.4 -6.2 52.1 -3.0 20.0 225 226 A G T < 5 + 0 0 25 -3,-1.6 -19,-0.3 -4,-0.4 2,-0.3 0.519 69.2 152.7 103.6 9.4 52.3 -5.7 17.2 226 227 A V < - 0 0 0 -5,-2.6 -1,-0.3 1,-0.1 -19,-0.1 -0.559 25.6-165.6 -71.6 134.2 48.9 -5.5 15.6 227 228 A N + 0 0 18 -21,-1.8 -181,-0.5 -2,-0.3 2,-0.3 0.892 61.9 6.8 -89.6 -46.5 49.1 -6.7 12.0 228 229 A A E - h 0 207A 0 -22,-2.0 -20,-2.2 -183,-0.1 2,-0.4 -0.889 62.9-131.4-137.4 167.3 45.8 -5.6 10.5 229 230 A F E -ah 47 208A 0 -183,-2.4 -181,-4.1 -2,-0.3 2,-0.6 -0.978 3.1-154.2-127.8 130.3 42.6 -3.5 11.3 230 231 A S E +ah 48 209A 16 -22,-2.3 -20,-2.4 -2,-0.4 2,-0.4 -0.906 19.3 174.5 -97.9 120.6 39.0 -4.3 10.9 231 232 A I E +a 49 0A 0 -183,-1.8 -181,-0.8 -2,-0.6 4,-0.1 -0.953 4.8 165.7-132.7 107.8 36.9 -1.1 10.6 232 233 A I > + 0 0 25 -2,-0.4 4,-1.7 -183,-0.2 3,-0.4 0.971 60.4 33.5 -91.7 -72.4 33.2 -1.7 9.8 233 234 A S H > S+ 0 0 39 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.887 113.2 52.0 -62.9 -52.5 30.7 1.2 10.2 234 235 A S H > S+ 0 0 39 1,-0.2 4,-2.5 2,-0.2 7,-0.3 0.789 112.1 47.6 -60.7 -29.4 32.7 4.3 9.2 235 236 A L H 4 S+ 0 0 0 -3,-0.4 -1,-0.2 2,-0.2 -2,-0.2 0.837 107.6 55.8 -81.0 -32.1 33.8 2.7 5.9 236 237 A M H < S+ 0 0 3 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.847 119.1 34.1 -59.7 -34.3 30.3 1.6 5.1 237 238 A R H < S+ 0 0 139 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.2 0.891 136.3 20.1 -88.8 -42.9 29.2 5.2 5.5 238 239 A N >< - 0 0 85 -4,-2.5 3,-2.3 -5,-0.2 4,-0.3 -0.707 64.6-179.5-131.4 77.6 32.3 7.0 4.2 239 240 A P T > S+ 0 0 25 0, 0.0 3,-1.3 0, 0.0 4,-0.2 0.759 79.3 64.4 -49.4 -29.5 34.3 4.6 2.0 240 241 A E T >> S+ 0 0 108 1,-0.3 4,-1.0 2,-0.2 3,-1.0 0.637 78.0 81.7 -76.8 -13.3 37.0 7.3 1.4 241 242 A K H <> S+ 0 0 103 -3,-2.3 4,-0.7 -7,-0.3 -1,-0.3 0.780 81.0 71.4 -55.1 -26.8 38.0 7.5 5.0 242 243 A I H <> S+ 0 0 0 -3,-1.3 4,-1.4 -4,-0.3 3,-0.4 0.849 93.2 50.0 -61.0 -39.1 40.1 4.4 4.2 243 244 A K H <> S+ 0 0 43 -3,-1.0 4,-2.4 1,-0.3 3,-0.4 0.922 107.9 52.5 -72.4 -40.2 42.7 6.3 2.1 244 245 A E H < S+ 0 0 120 -4,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.676 110.4 52.1 -60.7 -19.8 43.3 8.9 4.8 245 246 A L H < S+ 0 0 10 -4,-0.7 -2,-0.2 -3,-0.4 -1,-0.2 0.745 112.9 41.1 -88.3 -27.8 43.9 5.9 7.1 246 247 A I H < S+ 0 0 26 -4,-1.4 -201,-0.4 -3,-0.4 2,-0.2 0.765 124.0 38.6 -83.6 -30.8 46.5 4.2 4.9 247 248 A E < 0 0 90 -4,-2.4 -32,-0.1 -5,-0.2 -203,-0.0 -0.687 360.0 360.0-119.7 168.4 48.2 7.6 4.1 248 249 A G 0 0 106 -2,-0.2 -1,-0.1 -33,-0.0 -2,-0.1 -0.082 360.0 360.0 -43.5 360.0 49.0 10.8 5.9