==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/ELECTRON TRANSPORT/DNA 23-AUG-04 1X9M . COMPND 2 MOLECULE: 5'- . SOURCE 2 SYNTHETIC: YES; . AUTHOR S.DUTTA,Y.LI,D.JOHNSON,L.DZANTIEV,C.C.RICHARDSON,L.J.ROMANO, . 780 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35513.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 548 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 40 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 292 37.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.2 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 2 1 2 2 3 0 1 1 2 3 1 0 0 1 0 1 0 1 1 2 0 1 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 1 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 0 0 PARALLEL BRIDGES PER LADDER . 8 2 2 1 2 4 1 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 . 5 0 0 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 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 1 A M 0 0 19 0, 0.0 25,-2.3 0, 0.0 26,-0.4 0.000 360.0 360.0 360.0 138.2 78.6 5.9 7.7 2 2 A I E -Ab 25 56A 3 53,-2.1 55,-2.9 23,-0.2 2,-0.4 -0.935 360.0-147.1-130.8 153.9 80.5 9.1 8.0 3 3 A V E +Ab 24 57A 0 21,-2.6 21,-2.9 -2,-0.3 2,-0.3 -0.963 30.6 167.6-118.2 138.4 79.7 12.5 9.4 4 4 A S E -A 23 0A 0 53,-3.1 55,-0.4 -2,-0.4 2,-0.3 -0.971 21.5-176.8-152.1 164.6 81.3 15.5 7.8 5 5 A D E -A 22 0A 11 17,-1.5 17,-2.3 -2,-0.3 2,-0.3 -0.977 10.7-155.6-158.2 151.6 81.4 19.2 7.4 6 6 A I E -A 21 0A 4 -2,-0.3 2,-0.4 15,-0.2 15,-0.2 -0.897 8.2-146.2-130.8 161.0 83.3 21.8 5.3 7 7 A E E +A 20 0A 22 13,-2.5 12,-2.8 -2,-0.3 13,-1.6 -0.990 25.7 171.0-124.9 133.5 84.3 25.4 5.5 8 8 A A E -A 18 0A 6 -2,-0.4 10,-0.2 10,-0.2 148,-0.1 -0.840 43.7 -99.7-135.4 175.4 84.5 27.5 2.4 9 9 A N S S- 0 0 34 8,-1.8 2,-0.3 -2,-0.3 145,-0.1 0.438 89.8 -3.0 -82.8 0.2 84.9 31.2 1.5 10 10 A A S S- 0 0 30 7,-0.2 5,-0.1 145,-0.0 -2,-0.1 -0.984 85.3 -63.5-171.4 176.2 81.3 32.2 0.7 11 11 A L >> - 0 0 108 -2,-0.3 3,-1.6 1,-0.1 4,-0.9 -0.324 65.8 -91.8 -68.2 160.7 77.7 31.2 0.3 12 12 A L G >4 S+ 0 0 37 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.831 120.9 64.6 -42.6 -47.8 76.9 28.8 -2.5 13 13 A E G 34 S+ 0 0 91 1,-0.2 -1,-0.3 0, 0.0 -2,-0.0 0.827 122.1 15.0 -50.5 -38.1 76.3 31.5 -5.1 14 14 A S G <4 S+ 0 0 78 -3,-1.6 -1,-0.2 0, 0.0 -2,-0.2 0.209 83.7 140.4-126.4 19.5 79.8 32.8 -5.0 15 15 A V << + 0 0 0 -4,-0.9 3,-0.1 -3,-0.9 -4,-0.0 -0.401 11.1 160.9 -66.7 133.7 82.0 30.2 -3.3 16 16 A T + 0 0 74 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.511 54.1 50.1-128.5 -13.1 85.4 29.8 -5.0 17 17 A K - 0 0 93 58,-0.0 -8,-1.8 -7,-0.0 2,-0.4 -0.988 60.9-141.4-141.4 138.2 87.6 28.1 -2.4 18 18 A F E -A 8 0A 0 -2,-0.4 -10,-0.2 -10,-0.2 21,-0.1 -0.749 19.8-179.6 -85.1 127.6 87.5 25.1 -0.1 19 19 A H E - 0 0 5 -12,-2.8 2,-0.3 -2,-0.4 -11,-0.2 0.862 56.7 -38.5 -95.1 -53.1 89.2 26.0 3.2 20 20 A C E -A 7 0A 0 -13,-1.6 -13,-2.5 15,-0.2 -1,-0.4 -0.970 47.3-155.3-163.1 174.1 88.9 22.8 5.2 21 21 A G E -AC 6 34A 0 13,-2.0 13,-2.9 -2,-0.3 2,-0.4 -0.984 6.0-151.5-157.2 154.0 86.8 19.7 5.9 22 22 A V E -AC 5 33A 0 -17,-2.3 -17,-1.5 -2,-0.3 2,-0.4 -0.986 7.7-166.7-132.7 141.3 86.4 17.2 8.7 23 23 A I E -AC 4 32A 9 9,-2.1 9,-2.3 -2,-0.4 2,-0.5 -0.998 5.9-165.6-131.2 130.8 85.3 13.6 8.5 24 24 A Y E -AC 3 31A 22 -21,-2.9 -21,-2.6 -2,-0.4 2,-0.6 -0.977 13.2-157.7-112.0 124.8 84.3 11.3 11.4 25 25 A D E >>> -AC 2 30A 29 5,-1.8 4,-2.5 -2,-0.5 3,-0.8 -0.917 10.3-157.4-106.5 119.9 84.1 7.7 10.3 26 26 A Y T 345S+ 0 0 39 -25,-2.3 -1,-0.1 -2,-0.6 -24,-0.1 0.833 92.8 61.0 -63.9 -30.3 81.9 5.4 12.5 27 27 A S T 345S+ 0 0 98 -26,-0.4 -1,-0.2 1,-0.2 -25,-0.1 0.763 122.0 21.5 -69.5 -24.5 83.9 2.3 11.3 28 28 A T T <45S- 0 0 89 -3,-0.8 -2,-0.2 2,-0.2 -1,-0.2 0.521 94.1-137.6-115.2 -15.7 87.2 3.7 12.7 29 29 A A T <5 + 0 0 64 -4,-2.5 2,-0.3 1,-0.2 -3,-0.2 0.797 60.2 130.1 61.0 30.1 85.7 6.1 15.3 30 30 A E E < -C 25 0A 43 -5,-0.7 -5,-1.8 2,-0.0 2,-0.4 -0.876 55.2-136.4-119.2 150.0 88.3 8.7 14.3 31 31 A Y E -C 24 0A 94 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.864 20.9-168.0-100.2 134.6 88.2 12.3 13.3 32 32 A V E -C 23 0A 63 -9,-2.3 -9,-2.1 -2,-0.4 2,-0.4 -0.992 7.5-149.8-127.2 128.3 90.3 13.4 10.3 33 33 A S E -C 22 0A 41 -2,-0.4 2,-0.5 -11,-0.2 -11,-0.2 -0.798 5.4-162.1-101.0 139.0 91.0 17.0 9.3 34 34 A Y E -C 21 0A 33 -13,-2.9 -13,-2.0 -2,-0.4 -2,-0.0 -0.980 8.3-162.3-121.5 122.4 91.6 18.1 5.7 35 35 A R > - 0 0 91 -2,-0.5 3,-2.6 -15,-0.2 4,-0.2 -0.345 45.3 -73.7 -93.8 178.6 93.3 21.5 5.1 36 36 A P G > S+ 0 0 49 0, 0.0 3,-1.1 0, 0.0 -18,-0.1 0.827 131.8 45.7 -41.3 -48.0 93.3 23.6 1.9 37 37 A S G 3 S+ 0 0 118 1,-0.2 3,-0.2 2,-0.1 4,-0.2 0.466 102.8 67.1 -80.7 1.2 95.7 21.3 -0.0 38 38 A D G <> + 0 0 57 -3,-2.6 4,-2.6 1,-0.2 3,-0.3 0.273 65.8 110.2 -99.7 9.5 93.9 18.2 1.1 39 39 A F H <> S+ 0 0 5 -3,-1.1 4,-2.4 1,-0.2 5,-0.2 0.893 77.4 48.9 -52.4 -46.2 90.8 19.0 -0.9 40 40 A G H > S+ 0 0 19 -3,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.879 112.7 48.0 -62.7 -37.3 91.4 16.2 -3.4 41 41 A A H > S+ 0 0 48 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.840 108.6 55.5 -72.0 -32.2 91.9 13.7 -0.6 42 42 A Y H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.966 109.8 44.8 -62.8 -52.0 88.8 15.0 1.1 43 43 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.865 110.4 56.3 -58.8 -38.2 86.7 14.3 -2.0 44 44 A D H X S+ 0 0 87 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.909 105.4 50.9 -61.5 -42.5 88.4 10.9 -2.4 45 45 A A H X S+ 0 0 25 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.891 110.5 48.9 -62.4 -41.2 87.3 10.0 1.2 46 46 A L H X S+ 0 0 0 -4,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.904 111.5 49.0 -66.3 -40.9 83.7 10.9 0.4 47 47 A E H X S+ 0 0 80 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.804 105.6 58.7 -69.0 -27.1 83.7 8.9 -2.8 48 48 A A H X S+ 0 0 37 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.869 104.0 50.8 -68.7 -35.2 85.2 5.9 -0.9 49 49 A E H <>S+ 0 0 7 -4,-1.4 5,-2.4 1,-0.2 -1,-0.2 0.890 110.7 49.5 -68.5 -36.8 82.1 5.9 1.4 50 50 A V H ><5S+ 0 0 39 -4,-1.5 3,-1.7 1,-0.2 -2,-0.2 0.881 105.0 58.1 -67.0 -37.8 79.9 6.0 -1.7 51 51 A A H 3<5S+ 0 0 88 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.835 104.2 52.8 -61.6 -31.5 81.9 3.1 -3.2 52 52 A R T 3<5S- 0 0 149 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.383 119.3-108.2 -84.4 2.5 81.0 1.0 -0.1 53 53 A G T < 5S+ 0 0 22 -3,-1.7 144,-2.1 1,-0.1 145,-0.3 0.831 76.0 144.2 72.9 29.7 77.3 1.6 -0.4 54 54 A G < - 0 0 5 -5,-2.4 2,-0.3 142,-0.2 143,-0.1 -0.028 46.9-110.4 -92.2-165.8 77.6 3.9 2.6 55 55 A L - 0 0 0 140,-0.1 -53,-2.1 138,-0.1 2,-0.5 -0.960 12.4-151.5-131.4 149.2 76.1 7.1 3.9 56 56 A I E -bd 2 88A 0 31,-3.1 33,-2.7 -2,-0.3 2,-0.5 -0.982 12.3-154.1-122.6 126.1 77.4 10.6 4.4 57 57 A V E +bd 3 89A 0 -55,-2.9 -53,-3.1 -2,-0.5 2,-0.3 -0.884 20.6 163.4-105.8 128.6 75.9 12.8 7.1 58 58 A F E - d 0 90A 1 31,-2.1 33,-2.1 -2,-0.5 2,-0.7 -0.903 38.6-124.5-131.2 158.0 76.0 16.6 6.8 59 59 A H S S- 0 0 5 -55,-0.4 6,-0.2 -2,-0.3 31,-0.1 -0.949 102.9 -7.6-105.7 113.2 74.0 19.3 8.7 60 60 A N S >>S+ 0 0 27 -2,-0.7 4,-2.0 4,-0.1 5,-0.5 0.739 94.0 140.3 72.1 27.3 72.3 21.4 5.9 61 61 A G T 4> + 0 0 0 1,-0.2 5,-2.1 3,-0.2 7,-0.2 0.814 58.6 64.3 -70.8 -30.6 74.4 19.4 3.3 62 62 A H T 45S+ 0 0 4 1,-0.2 -1,-0.2 4,-0.1 28,-0.0 0.894 114.4 30.6 -60.9 -40.8 71.5 19.2 0.8 63 63 A K T 45S+ 0 0 49 -3,-0.2 -2,-0.2 3,-0.1 -1,-0.2 0.779 139.7 6.2 -88.8 -30.4 71.4 23.0 0.3 64 64 A Y T X5S+ 0 0 42 -4,-2.0 4,-2.8 3,-0.1 5,-0.3 0.744 119.5 44.4-117.5 -74.8 75.1 23.8 0.9 65 65 A D H > S+ 0 0 16 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.831 115.4 56.8 -71.0 -26.3 76.3 21.4 -4.2 68 68 A A H X S+ 0 0 0 -4,-2.8 4,-3.2 -7,-0.2 5,-0.2 0.903 105.2 51.1 -67.8 -38.5 79.2 23.5 -3.0 69 69 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.3 5,-0.2 0.877 109.0 50.4 -66.7 -37.0 81.6 20.5 -3.3 70 70 A T H X S+ 0 0 38 -4,-1.5 4,-1.8 2,-0.2 11,-0.2 0.952 114.7 44.8 -63.3 -48.5 80.4 19.9 -6.9 71 71 A K H X S+ 0 0 68 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.935 116.5 44.5 -61.1 -50.1 81.0 23.5 -7.7 72 72 A L H X>S+ 0 0 0 -4,-3.2 4,-2.9 1,-0.2 5,-0.6 0.819 108.7 56.7 -66.9 -32.8 84.4 23.7 -5.9 73 73 A A H X5S+ 0 0 0 -4,-2.3 6,-2.1 -5,-0.2 4,-1.5 0.917 111.6 43.0 -65.7 -41.5 85.7 20.4 -7.4 74 74 A K H X5S+ 0 0 97 -4,-1.8 4,-1.2 4,-0.3 -2,-0.2 0.955 120.0 42.8 -68.0 -47.9 85.1 21.6 -10.9 75 75 A L H <5S+ 0 0 105 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.905 125.9 28.3 -65.1 -49.0 86.6 25.1 -10.2 76 76 A Q H <5S+ 0 0 61 -4,-2.9 -3,-0.2 -5,-0.2 -1,-0.2 0.805 138.3 18.6 -87.1 -29.8 89.6 24.2 -8.1 77 77 A L H < - 0 0 41 0, 0.0 3,-1.3 0, 0.0 4,-0.3 -0.457 14.4-125.3 -72.3 146.2 74.3 10.7 -5.2 85 85 A R G > S+ 0 0 42 1,-0.3 3,-1.8 2,-0.2 -2,-0.0 0.905 107.4 60.0 -54.6 -45.2 71.1 11.7 -3.4 86 86 A E G 3 S+ 0 0 67 1,-0.3 -1,-0.3 -31,-0.0 115,-0.1 0.678 101.2 54.1 -61.6 -19.2 70.6 8.2 -1.9 87 87 A N G < S+ 0 0 4 -3,-1.3 -31,-3.1 -32,-0.1 2,-0.4 0.468 94.2 87.7 -94.1 -0.6 73.9 8.3 -0.0 88 88 A C E < -d 56 0A 0 -3,-1.8 2,-0.4 -4,-0.3 -31,-0.2 -0.845 48.8-174.8-110.2 138.6 73.3 11.6 1.8 89 89 A I E -d 57 0A 0 -33,-2.7 -31,-2.1 -2,-0.4 2,-0.5 -0.938 10.3-157.3-122.0 141.5 71.6 12.2 5.1 90 90 A D E > -d 58 0A 2 -2,-0.4 4,-2.6 -33,-0.2 -31,-0.2 -0.975 8.1-160.9-125.4 116.0 70.9 15.8 6.4 91 91 A T H > S+ 0 0 0 -33,-2.1 4,-2.1 -2,-0.5 -32,-0.2 0.721 94.7 56.2 -68.4 -21.6 70.5 16.4 10.2 92 92 A L H > S+ 0 0 11 -34,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.936 109.8 45.4 -73.5 -45.8 68.8 19.7 9.6 93 93 A V H > S+ 0 0 16 1,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.932 114.9 48.8 -59.6 -44.9 66.2 17.9 7.3 94 94 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 3,-0.3 0.894 110.3 51.1 -62.6 -40.4 65.9 15.2 10.0 95 95 A S H X S+ 0 0 13 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.874 107.0 52.9 -63.5 -40.3 65.5 17.8 12.8 96 96 A R H < S+ 0 0 21 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.722 112.8 46.0 -69.6 -20.5 62.7 19.6 10.9 97 97 A L H >< S+ 0 0 1 -4,-1.1 3,-0.8 -3,-0.3 -2,-0.2 0.928 120.9 34.8 -83.8 -52.6 60.9 16.3 10.5 98 98 A I H 3< S+ 0 0 17 -4,-2.6 3,-0.2 1,-0.3 -2,-0.2 0.875 127.0 36.9 -73.2 -38.4 61.2 15.1 14.0 99 99 A H T >< S+ 0 0 43 -4,-2.9 3,-1.9 -5,-0.2 -1,-0.3 -0.350 72.9 143.8-108.5 49.8 61.0 18.5 15.9 100 100 A S T < + 0 0 17 -3,-0.8 -1,-0.2 1,-0.3 310,-0.1 0.595 64.6 64.3 -65.2 -12.3 58.4 19.9 13.5 101 101 A N T 3 S+ 0 0 77 -3,-0.2 2,-0.3 2,-0.1 -1,-0.3 0.560 95.1 75.8 -86.7 -8.5 56.7 21.8 16.4 102 102 A L S < S- 0 0 49 -3,-1.9 2,-0.1 15,-0.1 17,-0.1 -0.766 73.6-137.6-105.5 148.9 59.9 23.8 16.9 103 103 A K - 0 0 83 15,-0.6 17,-0.4 13,-0.4 2,-0.3 -0.410 19.3-162.2 -89.4 173.5 61.2 26.8 14.8 104 104 A D - 0 0 41 -2,-0.1 20,-0.0 15,-0.1 15,-0.0 -0.961 31.2-114.2-152.2 162.3 64.8 27.1 13.9 105 105 A T >> - 0 0 7 -2,-0.3 5,-2.2 18,-0.1 4,-0.7 0.399 46.9-122.7 -81.9 5.6 67.0 30.0 12.7 106 106 A D T >45S- 0 0 33 1,-0.2 3,-1.1 2,-0.2 -1,-0.0 0.955 78.6 -41.5 45.8 61.5 67.6 28.3 9.3 107 107 A M T 345S- 0 0 52 1,-0.2 -1,-0.2 16,-0.1 23,-0.1 0.838 114.2 -51.5 58.3 41.7 71.4 28.3 9.8 108 108 A G T 345S+ 0 0 40 2,-0.2 -1,-0.2 1,-0.1 -2,-0.2 0.411 107.6 114.5 84.2 -2.8 71.6 31.8 11.3 109 109 A L T <<5S+ 0 0 109 -3,-1.1 2,-0.4 -4,-0.7 -3,-0.2 0.773 76.0 56.5 -70.3 -23.7 69.6 33.7 8.6 110 110 A L S > - 0 0 218 -2,-0.4 3,-1.5 1,-0.2 4,-0.6 -0.588 21.2-148.7 -71.0 117.8 67.5 36.1 14.6 112 112 A S G >4 S+ 0 0 35 -2,-0.5 3,-1.3 1,-0.3 -1,-0.2 0.877 92.9 67.6 -56.4 -36.2 67.0 33.4 17.2 113 113 A G G 34 S+ 0 0 77 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.755 98.4 49.6 -56.4 -28.0 65.7 36.1 19.6 114 114 A K G <4 S+ 0 0 83 -3,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.589 86.9 101.9 -90.2 -10.8 62.6 36.8 17.5 115 115 A L S << S- 0 0 37 -3,-1.3 2,-0.2 -4,-0.6 -10,-0.0 -0.410 71.0-124.8 -74.4 147.0 61.5 33.2 17.1 116 116 A P + 0 0 79 0, 0.0 -13,-0.4 0, 0.0 -1,-0.1 -0.608 68.1 8.4 -89.0 156.4 58.6 31.9 19.3 117 117 A G S S- 0 0 77 -2,-0.2 2,-0.1 -15,-0.1 -15,-0.1 -0.123 100.0 -38.6 75.7-170.3 59.0 28.8 21.5 118 124 A A - 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0 0 4 -61,-0.4 -1,-0.1 -2,-0.3 -59,-0.1 -0.282 41.2-163.7 -52.7 126.7 49.4 63.5 7.5 317 335 A N > - 0 0 71 3,-0.1 3,-2.1 1,-0.1 7,-0.3 -0.947 11.1-160.7-119.7 107.7 50.8 60.0 6.8 318 336 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.1 0, 0.0 54,-0.1 0.691 91.7 61.6 -60.0 -22.0 48.3 57.7 5.0 319 337 A S T 3 S+ 0 0 51 1,-0.1 2,-0.8 52,-0.1 3,-0.1 0.590 86.8 90.1 -81.4 -8.7 50.4 54.7 6.0 320 338 A S <> - 0 0 30 -3,-2.1 4,-2.3 1,-0.2 5,-0.1 -0.789 59.4-166.6 -93.2 112.7 49.8 55.6 9.7 321 339 A R H > S+ 0 0 119 -2,-0.8 4,-1.7 1,-0.2 -1,-0.2 0.687 91.4 56.4 -69.3 -16.5 46.6 54.0 11.0 322 340 A D H > S+ 0 0 95 2,-0.2 4,-2.7 3,-0.2 -1,-0.2 0.868 106.3 48.2 -80.4 -40.0 46.8 56.3 14.0 323 341 A H H > S+ 0 0 23 -6,-0.3 4,-2.8 2,-0.2 5,-0.2 0.943 112.9 50.3 -62.0 -46.4 46.8 59.4 11.7 324 342 A I H X S+ 0 0 1 -4,-2.3 4,-2.4 -7,-0.3 5,-0.2 0.922 111.7 46.2 -56.0 -49.4 43.8 57.9 9.9 325 343 A Q H X S+ 0 0 32 -4,-1.7 4,-2.1 1,-0.2 5,-0.3 0.915 112.1 52.1 -62.7 -42.9 41.9 57.3 13.1 326 344 A K H X S+ 0 0 51 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.932 113.7 41.9 -59.9 -47.8 42.7 60.8 14.4 327 345 A K H X S+ 0 0 27 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.882 114.1 50.5 -70.1 -38.6 41.4 62.5 11.2 328 346 A L H <>S+ 0 0 1 -4,-2.4 5,-2.5 -5,-0.2 -1,-0.2 0.862 109.3 50.3 -69.7 -35.6 38.3 60.4 10.7 329 347 A Q H ><5S+ 0 0 71 -4,-2.1 3,-2.5 1,-0.2 -1,-0.2 0.934 107.7 53.8 -68.1 -40.0 37.1 60.8 14.3 330 348 A E H 3<5S+ 0 0 119 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.769 105.6 55.5 -62.4 -23.1 37.6 64.5 14.0 331 349 A A T 3<5S- 0 0 16 -4,-0.9 26,-0.4 -5,-0.1 27,-0.4 0.359 134.8 -90.3 -89.4 4.5 35.4 64.2 10.9 332 350 A G T < 5S+ 0 0 52 -3,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.584 73.2 151.7 102.0 10.3 32.7 62.5 13.1 333 351 A W < - 0 0 26 -5,-2.5 -1,-0.3 -8,-0.1 23,-0.1 -0.602 29.6-157.4 -79.7 132.5 33.6 58.8 12.9 334 352 A V - 0 0 124 -2,-0.3 2,-0.0 -6,-0.0 -1,-0.0 -0.926 16.1-137.8-111.9 108.2 32.6 56.7 15.8 335 353 A P + 0 0 13 0, 0.0 3,-0.1 0, 0.0 15,-0.0 -0.338 24.9 175.9 -64.1 142.3 34.6 53.4 16.1 336 354 A T + 0 0 128 1,-0.2 2,-0.5 9,-0.1 0, 0.0 0.609 65.1 62.9-118.1 -27.8 32.8 50.2 16.9 337 355 A K + 0 0 92 8,-0.2 8,-2.9 0, 0.0 2,-0.3 -0.898 65.0 178.5-106.3 124.0 35.7 47.7 16.6 338 356 A Y B -R 344 0K 125 -2,-0.5 2,-0.2 6,-0.3 5,-0.1 -0.780 22.4-122.4-119.9 164.8 38.6 48.0 19.0 339 357 A T > - 0 0 75 4,-3.0 3,-2.7 -2,-0.3 6,-0.0 -0.600 35.0-100.8-101.4 165.7 41.9 46.1 19.5 340 358 A D T 3 S+ 0 0 111 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.886 125.9 55.1 -51.1 -43.7 43.1 44.4 22.8 341 359 A K T 3 S- 0 0 99 1,-0.1 -1,-0.3 2,-0.1 0, 0.0 0.473 124.5-109.2 -70.6 0.1 45.4 47.4 23.3 342 360 A G S < S+ 0 0 44 -3,-2.7 -2,-0.2 1,-0.3 -1,-0.1 0.499 73.3 140.0 86.2 3.4 42.3 49.5 23.0 343 361 A A - 0 0 47 1,-0.1 -4,-3.0 -5,-0.1 -1,-0.3 -0.541 59.9-106.1 -81.1 146.1 43.2 51.0 19.7 344 362 A P B -R 338 0K 23 0, 0.0 2,-0.3 0, 0.0 -6,-0.3 -0.479 37.9-110.8 -69.1 139.9 40.4 51.4 17.1 345 363 A V - 0 0 28 -8,-2.9 2,-0.3 -2,-0.1 -8,-0.2 -0.584 35.6-177.2 -73.9 130.0 40.6 48.9 14.3 346 364 A V + 0 0 10 -2,-0.3 2,-0.2 4,-0.1 -1,-0.1 -0.655 28.1 131.2-128.9 75.1 41.6 50.6 11.1 347 365 A D S > S- 0 0 53 -2,-0.3 4,-3.0 1,-0.0 5,-0.3 -0.739 71.3 -90.5-119.5 172.7 41.6 48.0 8.3 348 366 A D H > S+ 0 0 94 -2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.802 122.7 50.8 -52.2 -38.4 40.2 47.9 4.8 349 367 A E H > S+ 0 0 114 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.951 114.0 43.8 -67.8 -47.8 36.8 46.4 5.9 350 368 A V H >> S+ 0 0 22 1,-0.2 3,-1.2 2,-0.2 4,-0.8 0.965 113.7 51.1 -59.1 -52.1 36.3 48.9 8.6 351 369 A L H >< S+ 0 0 2 -4,-3.0 3,-0.9 1,-0.3 -1,-0.2 0.854 103.7 58.9 -54.7 -37.0 37.3 51.8 6.3 352 370 A E H 3< S+ 0 0 102 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.862 109.4 45.7 -61.6 -32.7 34.9 50.5 3.7 353 371 A G H << S+ 0 0 44 -4,-1.2 -1,-0.2 -3,-1.2 -2,-0.2 0.539 84.2 116.1 -89.3 -6.4 32.2 51.0 6.2 354 372 A V << - 0 0 2 -3,-0.9 2,-0.4 -4,-0.8 11,-0.1 -0.412 41.8-171.7 -68.6 132.8 33.1 54.5 7.5 355 373 A R + 0 0 155 -2,-0.2 2,-0.3 -23,-0.1 -2,-0.0 -0.987 11.6 165.1-128.6 121.8 30.6 57.3 6.9 356 374 A V - 0 0 13 -2,-0.4 -24,-0.1 2,-0.1 6,-0.1 -0.967 37.0-130.0-129.9 147.1 31.3 60.9 7.6 357 375 A D S S+ 0 0 149 -26,-0.4 -25,-0.1 -2,-0.3 3,-0.1 0.687 80.4 97.0 -77.3 -15.7 29.2 63.8 6.3 358 376 A D > - 0 0 62 -27,-0.4 4,-2.1 1,-0.2 3,-0.3 -0.638 68.0-150.1 -74.1 113.3 32.0 65.9 4.8 359 377 A P H > S+ 0 0 103 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.882 92.0 48.5 -49.6 -50.2 31.9 64.9 1.1 360 378 A E H > S+ 0 0 122 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.866 113.3 46.8 -63.5 -37.4 35.6 65.5 0.5 361 379 A K H 4 S+ 0 0 47 -3,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.801 110.3 53.5 -74.9 -28.6 36.7 63.5 3.6 362 380 A Q H >X S+ 0 0 49 -4,-2.1 3,-1.1 1,-0.2 4,-0.6 0.937 111.4 45.5 -68.8 -45.0 34.3 60.7 2.7 363 381 A A H >X S+ 0 0 54 -4,-2.4 4,-1.0 1,-0.2 3,-0.8 0.809 103.4 65.1 -66.7 -30.3 35.9 60.5 -0.8 364 382 A A H 3X S+ 0 0 1 -4,-1.5 4,-1.7 1,-0.2 -1,-0.2 0.657 88.7 68.7 -67.3 -16.8 39.4 60.7 0.8 365 383 A I H <> S+ 0 0 4 -3,-1.1 4,-2.1 -4,-0.5 -1,-0.2 0.889 98.4 49.6 -69.8 -37.7 38.8 57.3 2.5 366 384 A D H S+ 0 0 0 -4,-2.4 5,-2.8 2,-0.2 4,-2.4 0.899 110.7 50.8 -66.5 -41.2 55.7 49.0 -3.7 379 397 A G H <>S+ 0 0 21 -4,-3.2 5,-2.1 4,-0.2 -2,-0.2 0.913 114.9 43.0 -63.4 -41.2 57.0 47.5 -0.5 380 398 A Q H <5S+ 0 0 33 -4,-2.1 8,-1.6 -5,-0.2 -2,-0.2 0.907 124.1 32.5 -73.2 -41.8 56.8 44.0 -1.9 381 399 A S H <5S- 0 0 1 -4,-2.4 8,-2.2 6,-0.3 -3,-0.2 0.832 137.9 -4.6 -86.1 -32.1 58.3 44.6 -5.4 382 400 A A T <5S+ 0 0 9 -4,-2.4 -3,-0.2 -5,-0.3 5,-0.1 0.747 123.3 37.7-133.0 -43.5 60.7 47.4 -4.8 383 401 A E T - 0 0 0 -3,-1.9 3,-1.1 -5,-0.1 4,-1.0 -0.249 56.2-120.7 -62.9 147.5 61.7 43.4 -2.3 388 406 A W H >> S+ 0 0 3 -8,-1.6 4,-2.0 1,-0.3 3,-1.0 0.893 112.8 56.3 -54.1 -44.5 62.0 41.5 -5.5 389 407 A L H 34 S+ 0 0 43 -8,-2.2 -1,-0.3 1,-0.3 -7,-0.1 0.741 105.6 52.5 -62.7 -23.8 64.2 44.1 -7.1 390 408 A R H <4 S+ 0 0 154 -3,-1.1 -1,-0.3 -9,-0.2 -2,-0.2 0.680 115.1 41.3 -84.2 -19.0 66.7 43.6 -4.1 391 409 A Y H << S+ 0 0 82 -4,-1.0 8,-0.5 -3,-1.0 -2,-0.2 0.681 78.9 113.0-103.3 -17.7 66.8 39.9 -4.7 392 410 A V < - 0 0 29 -4,-2.0 6,-0.2 6,-0.1 2,-0.0 -0.353 60.3-142.0 -59.0 127.9 67.0 39.4 -8.4 393 411 A A > - 0 0 41 4,-3.0 3,-1.7 1,-0.1 -1,-0.1 -0.198 25.8 -93.4 -86.0 179.8 70.4 38.0 -9.2 394 412 A E T 3 S+ 0 0 114 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.818 122.6 63.1 -63.2 -31.3 72.9 38.5 -12.0 395 413 A D T 3 S- 0 0 80 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.420 119.5-110.1 -74.6 5.0 71.5 35.6 -13.9 396 414 A G S < S+ 0 0 24 -3,-1.7 -168,-2.6 1,-0.3 2,-0.3 0.741 83.4 112.2 74.4 21.9 68.2 37.5 -14.1 397 415 A K E -E 227 0B 14 -170,-0.2 -4,-3.0 -6,-0.1 2,-0.6 -0.922 64.9-131.3-128.1 154.2 66.5 35.1 -11.6 398 416 A I E -E 226 0B 1 -172,-2.1 -172,-2.3 -2,-0.3 2,-0.9 -0.918 16.9-158.2-103.8 122.1 65.2 35.3 -8.1 399 417 A H - 0 0 61 -2,-0.6 -177,-0.1 -8,-0.5 2,-0.1 -0.654 15.7-170.4-102.5 76.1 66.4 32.5 -6.0 400 418 A G - 0 0 10 -2,-0.9 2,-0.2 -179,-0.1 16,-0.2 -0.337 21.0-118.4 -67.8 145.3 63.9 32.3 -3.2 401 419 A S E -S 415 0L 28 14,-2.4 14,-2.1 16,-0.2 2,-0.4 -0.549 24.9-162.6 -84.7 149.0 64.6 30.1 -0.2 402 420 A V E -S 414 0L 6 12,-0.2 12,-0.2 -2,-0.2 -180,-0.1 -0.994 15.6-157.0-135.3 127.4 62.3 27.2 0.7 403 421 A N E > -S 413 0L 22 10,-2.8 10,-2.1 -2,-0.4 3,-1.9 -0.901 19.3-152.7-101.3 100.6 62.2 25.3 4.1 404 422 A P T 3 S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.653 91.2 23.7 -46.9 -25.7 60.6 22.0 2.8 405 423 A N T 3 S+ 0 0 8 1,-0.1 7,-0.2 8,-0.1 6,-0.1 -0.260 81.2 135.9-140.0 47.2 59.0 21.2 6.1 406 424 A G < + 0 0 23 -3,-1.9 2,-0.3 4,-0.1 6,-0.2 0.750 57.4 62.3 -69.6 -29.9 58.7 24.6 7.6 407 425 A A S > S- 0 0 27 4,-2.4 3,-2.0 -4,-0.2 -306,-0.1 -0.710 87.6-116.2 -99.8 154.3 55.2 24.4 9.0 408 426 A V T 3 S+ 0 0 15 1,-0.3 167,-0.3 -2,-0.3 -308,-0.1 0.845 113.0 58.0 -52.7 -39.4 53.9 21.9 11.7 409 427 A T T 3 S- 0 0 6 165,-0.1 -1,-0.3 1,-0.1 184,-0.2 0.524 124.0 -99.0 -70.9 -8.3 51.5 20.3 9.2 410 428 A G S < S+ 0 0 0 -3,-2.0 -2,-0.1 1,-0.3 -4,-0.1 0.442 79.4 137.9 102.3 -2.3 54.4 19.4 6.8 411 429 A R - 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0 0 4 -3,-0.4 8,-0.0 1,-0.1 -3,-0.0 -0.581 69.4 -91.0 -74.3 135.7 53.0 37.1 -5.0 423 441 A P - 0 0 14 0, 0.0 11,-0.3 0, 0.0 -1,-0.1 -0.210 44.8-118.8 -51.4 134.6 49.8 39.0 -5.6 424 442 A G > - 0 0 29 1,-0.1 3,-1.6 9,-0.1 6,-0.2 -0.278 23.3-107.6 -71.6 160.2 47.2 36.9 -7.5 425 443 A V T 3 S+ 0 0 20 1,-0.3 6,-0.4 5,-0.2 5,-0.1 0.691 117.1 61.8 -62.6 -19.2 45.9 37.9 -10.9 426 444 A R T 3 S+ 0 0 208 4,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.631 92.7 78.5 -82.7 -13.2 42.5 38.9 -9.4 427 445 A S S X S- 0 0 37 -3,-1.6 3,-2.5 1,-0.1 4,-0.4 -0.558 101.3 -72.6 -95.2 161.4 44.0 41.6 -7.1 428 446 A P T 3 S- 0 0 67 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.277 119.5 -1.9 -53.5 124.9 45.1 45.1 -8.1 429 447 A Y T 3> S+ 0 0 51 -4,-0.1 4,-2.0 1,-0.1 3,-0.2 0.472 95.8 126.9 69.4 4.5 48.3 45.0 -10.3 430 448 A G H <> + 0 0 0 -3,-2.5 4,-3.2 1,-0.2 5,-0.3 0.867 66.4 56.3 -58.4 -39.9 48.3 41.3 -9.8 431 449 A E H > S+ 0 0 100 -4,-0.4 4,-1.8 -6,-0.4 -1,-0.2 0.885 109.2 45.1 -61.1 -41.9 48.6 40.7 -13.6 432 450 A Q H > S+ 0 0 87 -3,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.879 115.3 48.5 -70.6 -36.1 51.7 42.8 -13.9 433 451 A C H >< S+ 0 0 2 -4,-2.0 3,-0.8 2,-0.2 4,-0.4 0.977 115.0 42.8 -66.4 -55.8 53.3 41.2 -10.8 434 452 A R H >< S+ 0 0 37 -4,-3.2 3,-1.1 -11,-0.3 239,-0.8 0.825 109.7 58.5 -61.0 -32.7 52.6 37.6 -11.9 435 453 A A H 3< S+ 0 0 29 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.796 95.6 63.7 -68.0 -28.6 53.6 38.3 -15.5 436 454 A A T << S+ 0 0 1 -4,-1.1 -207,-2.6 -3,-0.8 2,-0.7 0.626 94.3 68.4 -71.7 -12.8 57.1 39.4 -14.4 437 455 A F B < S+F 228 0C 0 -3,-1.1 236,-2.9 -4,-0.4 237,-0.3 -0.926 76.5 119.4-106.5 112.4 57.7 35.9 -13.1 438 456 A G S > S- 0 0 0 -211,-2.0 3,-1.7 -2,-0.7 234,-0.2 -0.950 71.8-118.7-173.1 151.6 58.0 33.5 -16.0 439 457 A A G > S+ 0 0 0 -2,-0.3 3,-2.1 1,-0.3 12,-1.3 0.787 108.5 72.4 -61.3 -26.1 60.0 31.0 -18.1 440 458 A E G 3 S+ 0 0 66 231,-2.5 -1,-0.3 1,-0.3 232,-0.1 0.780 89.0 62.0 -59.7 -25.8 59.6 33.4 -21.0 441 459 A H G < S+ 0 0 46 -3,-1.7 2,-0.5 230,-0.3 -1,-0.3 0.404 89.6 79.6 -82.2 0.0 62.1 35.7 -19.2 442 460 A H S < S- 0 0 20 -3,-2.1 9,-1.7 -215,-0.2 2,-0.5 -0.958 72.2-150.8-110.1 123.9 64.9 33.0 -19.4 443 461 A L B -T 450 0M 106 -2,-0.5 6,-0.2 7,-0.2 5,-0.1 -0.810 30.8-101.7 -93.7 128.9 66.6 32.8 -22.8 444 462 A D > - 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