==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 18-FEB-00 1EH8 . COMPND 2 MOLECULE: O6-ALKYLGUANINE-DNA ALKYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.S.DANIELS,J.A.TAINER . 166 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8716.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 104 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 10.8 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 . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 8 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 1 0 0 1 0 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 0 0 0 1 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 . 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 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 5 A C 0 0 108 0, 0.0 2,-0.6 0, 0.0 19,-0.0 0.000 360.0 360.0 360.0 64.4 -0.5 17.8 17.9 2 6 A E - 0 0 142 1,-0.1 19,-0.2 0, 0.0 2,-0.1 -0.631 360.0-126.5 -76.4 114.9 2.9 16.7 19.1 3 7 A M - 0 0 59 -2,-0.6 2,-0.4 17,-0.1 17,-0.2 -0.361 24.2-166.5 -66.9 133.8 4.9 19.8 19.9 4 8 A K E -A 19 0A 70 15,-2.9 15,-2.8 -2,-0.1 2,-0.3 -0.969 6.2-165.5-122.8 138.0 8.3 20.2 18.3 5 9 A R E +A 18 0A 144 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.869 15.5 167.1-125.6 158.0 10.9 22.8 19.3 6 10 A T E -A 17 0A 8 11,-1.6 11,-2.6 -2,-0.3 2,-0.3 -0.940 23.3-137.3-161.8 146.8 14.1 24.4 18.0 7 11 A T E -A 16 0A 37 -2,-0.3 32,-3.5 9,-0.2 2,-0.4 -0.869 13.1-166.2-115.0 148.6 16.0 27.5 19.2 8 12 A L E -AB 15 38A 5 7,-2.6 7,-3.4 -2,-0.3 2,-0.3 -0.998 17.4-132.3-135.2 133.9 17.6 30.1 17.0 9 13 A D E +A 14 0A 81 28,-0.6 27,-0.6 -2,-0.4 5,-0.2 -0.670 36.1 164.5 -85.4 141.0 20.1 32.8 18.0 10 14 A S E > -A 13 0A 21 3,-0.7 3,-2.4 -2,-0.3 45,-0.0 -0.908 55.6 -90.1-146.6 172.7 19.4 36.3 16.8 11 15 A P T 3 S+ 0 0 54 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.573 128.2 52.4 -62.6 -9.1 20.3 40.0 17.4 12 16 A L T 3 S- 0 0 26 1,-0.5 2,-0.2 19,-0.1 19,-0.1 0.366 122.7-102.0-105.7 -0.3 17.5 40.0 20.0 13 17 A G E < S-A 10 0A 23 -3,-2.4 -3,-0.7 18,-0.1 -1,-0.5 -0.604 70.8 -11.1 107.7-172.0 18.8 36.9 21.8 14 18 A K E -A 9 0A 75 17,-1.4 16,-3.1 -2,-0.2 17,-0.8 -0.436 59.5-157.3 -70.1 130.1 17.7 33.3 21.7 15 19 A L E -AC 8 29A 2 -7,-3.4 -7,-2.6 14,-0.2 2,-0.7 -0.910 3.0-152.3-108.7 130.7 14.4 32.6 20.0 16 20 A E E -AC 7 28A 46 12,-3.4 12,-1.3 -2,-0.5 2,-0.5 -0.884 10.9-166.3-107.4 109.8 12.4 29.5 20.8 17 21 A L E -AC 6 27A 0 -11,-2.6 -11,-1.6 -2,-0.7 2,-0.4 -0.798 7.9-176.8 -96.0 131.5 10.2 28.3 17.9 18 22 A S E +AC 5 26A 6 8,-2.6 7,-3.0 -2,-0.5 8,-2.2 -0.988 16.0 129.4-131.1 137.4 7.6 25.7 18.7 19 23 A G E -AC 4 24A 0 -15,-2.8 -15,-2.9 -2,-0.4 5,-0.2 -0.968 36.0-128.3-166.8-177.9 5.2 23.9 16.3 20 24 A C E > - C 0 23A 3 3,-2.0 3,-0.8 -2,-0.3 27,-0.1 -0.706 49.7 -82.0-132.7-176.4 3.5 20.9 14.9 21 25 A E T 3 S+ 0 0 134 1,-0.2 24,-0.1 -2,-0.2 3,-0.1 0.806 127.6 51.2 -61.0 -30.1 2.9 19.3 11.5 22 26 A Q T 3 S- 0 0 128 1,-0.2 2,-0.2 51,-0.1 -1,-0.2 0.624 122.2 -43.9 -85.0 -17.0 -0.1 21.6 11.1 23 27 A G E < -C 20 0A 0 -3,-0.8 -3,-2.0 50,-0.1 49,-0.3 -0.843 62.9 -64.8 162.1 161.5 1.6 24.9 11.9 24 28 A L E -Cd 19 72A 0 47,-3.1 49,-2.9 -2,-0.2 50,-0.8 -0.450 37.7-176.4 -66.6 137.2 3.8 27.2 13.9 25 29 A H E - 0 0 17 -7,-3.0 2,-0.3 1,-0.3 -6,-0.2 0.818 56.0 -1.9-102.1 -49.4 2.6 27.6 17.4 26 30 A E E -C 18 0A 71 -8,-2.2 -8,-2.6 101,-0.1 2,-0.4 -0.995 37.0-159.0-153.9 152.9 4.9 30.1 19.0 27 31 A I E -C 17 0A 4 99,-2.2 2,-0.4 -2,-0.3 -10,-0.2 -1.000 28.5-177.1-125.3 123.9 8.0 32.3 18.7 28 32 A K E -C 16 0A 100 -12,-1.3 -12,-3.4 -2,-0.4 2,-0.9 -0.991 25.0-136.6-131.9 130.2 9.4 33.2 22.2 29 33 A L E -C 15 0A 66 -2,-0.4 -14,-0.2 -14,-0.2 -15,-0.1 -0.749 14.5-172.6 -86.7 109.4 12.3 35.4 23.0 30 34 A L 0 0 79 -16,-3.1 -1,-0.2 -2,-0.9 -15,-0.2 0.684 360.0 360.0 -73.2 -16.3 14.3 33.6 25.7 31 35 A G 0 0 73 -17,-0.8 -17,-1.4 -19,-0.1 -1,-0.2 -0.168 360.0 360.0 91.3 360.0 16.4 36.8 26.0 32 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 33 45 A E 0 0 225 0, 0.0 -23,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -18.8 25.8 40.5 13.7 34 46 A V - 0 0 125 -24,-0.0 25,-0.0 0, 0.0 0, 0.0 -0.929 360.0-125.9-115.5 113.3 26.5 36.9 12.8 35 47 A P - 0 0 69 0, 0.0 -25,-0.1 0, 0.0 20,-0.0 -0.233 29.6-157.9 -54.2 134.9 23.6 34.7 11.4 36 48 A A - 0 0 27 -27,-0.6 2,-0.1 1,-0.0 3,-0.0 -0.821 10.2-122.7-117.0 157.8 23.1 31.5 13.4 37 49 A P - 0 0 101 0, 0.0 -28,-0.6 0, 0.0 2,-0.3 -0.488 38.9 -88.9 -92.4 167.8 21.4 28.2 12.5 38 50 A A B -B 8 0A 8 -30,-0.2 -30,-0.2 -2,-0.1 3,-0.1 -0.590 35.1-125.9 -74.8 136.8 18.5 26.6 14.3 39 51 A A S S+ 0 0 73 -32,-3.5 2,-0.5 -2,-0.3 -1,-0.1 0.818 100.6 36.1 -51.7 -36.2 19.8 24.4 17.1 40 52 A V S S- 0 0 91 -33,-0.3 -1,-0.2 2,-0.1 2,-0.1 -0.968 81.1-153.5-126.0 115.2 17.8 21.5 15.7 41 53 A L + 0 0 138 -2,-0.5 2,-0.1 -3,-0.1 7,-0.0 -0.340 50.5 50.2 -80.8 163.8 17.5 21.1 11.9 42 54 A G - 0 0 36 -2,-0.1 -2,-0.1 3,-0.1 5,-0.0 -0.422 67.7 -1.7 104.6 179.9 14.6 19.3 10.2 43 55 A G + 0 0 51 -2,-0.1 2,-0.2 4,-0.1 -22,-0.1 0.137 55.2 99.2 -70.8-173.6 10.8 19.4 10.2 44 56 A P >> - 0 0 5 0, 0.0 4,-1.3 0, 0.0 3,-1.1 0.571 68.8-127.0 -65.0 164.1 8.0 19.8 10.7 45 57 A E H 3> S+ 0 0 129 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.836 104.1 60.9 -50.3 -44.4 7.8 22.2 7.7 46 58 A P H 3> S+ 0 0 6 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.854 105.5 50.3 -55.3 -33.7 6.3 25.2 9.6 47 59 A L H <> S+ 0 0 6 -3,-1.1 4,-2.6 2,-0.2 -2,-0.2 0.874 110.9 46.6 -72.9 -37.9 9.4 25.3 11.8 48 60 A M H X S+ 0 0 99 -4,-1.3 4,-2.6 2,-0.2 5,-0.2 0.909 113.4 49.7 -70.3 -40.8 11.8 25.2 8.8 49 61 A Q H X S+ 0 0 46 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.932 112.6 48.0 -61.0 -46.3 9.8 27.9 7.1 50 62 A C H X S+ 0 0 0 -4,-2.2 4,-3.0 -5,-0.3 5,-0.2 0.943 111.6 47.6 -60.9 -51.7 9.8 30.0 10.3 51 63 A T H X S+ 0 0 28 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.917 113.9 48.3 -58.2 -42.0 13.5 29.6 10.9 52 64 A A H X S+ 0 0 40 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.897 112.4 50.9 -64.0 -37.2 14.2 30.5 7.2 53 65 A W H X S+ 0 0 18 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.910 110.8 46.1 -66.1 -45.2 11.8 33.5 7.6 54 66 A L H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 5,-0.3 0.912 109.0 54.8 -66.3 -41.9 13.5 34.9 10.8 55 67 A N H X S+ 0 0 55 -4,-2.2 4,-2.6 -5,-0.2 5,-0.4 0.900 112.8 44.0 -57.4 -42.4 17.0 34.5 9.3 56 68 A A H X S+ 0 0 0 -4,-1.6 4,-2.3 3,-0.2 -1,-0.2 0.929 108.8 56.9 -69.6 -44.7 15.9 36.6 6.3 57 69 A Y H < S+ 0 0 0 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.926 119.7 30.3 -51.5 -49.3 14.0 39.1 8.5 58 70 A F H < S+ 0 0 13 -4,-2.5 -2,-0.2 2,-0.1 -1,-0.2 0.919 136.6 20.1 -77.4 -48.4 17.2 39.9 10.5 59 71 A H H < S+ 0 0 60 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.2 0.529 134.8 29.8-105.2 -7.1 20.1 39.3 8.0 60 72 A Q >< + 0 0 97 -4,-2.3 3,-2.2 -5,-0.4 -1,-0.2 -0.188 67.3 151.7-145.4 45.0 18.5 39.5 4.6 61 73 A P G > + 0 0 37 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.773 65.8 68.7 -49.1 -37.2 15.5 42.0 5.1 62 74 A E G 3 S+ 0 0 191 1,-0.3 3,-0.2 2,-0.1 -5,-0.1 0.789 107.6 40.7 -56.8 -25.2 15.5 43.2 1.5 63 75 A A G X S+ 0 0 13 -3,-2.2 3,-2.0 -7,-0.2 4,-0.3 0.244 78.8 114.1-107.1 12.1 14.3 39.7 0.5 64 76 A I G X S+ 0 0 14 -3,-2.0 3,-1.5 1,-0.3 -1,-0.2 0.816 70.3 61.4 -53.4 -35.2 11.8 39.2 3.3 65 77 A E G 3 S+ 0 0 139 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.622 93.1 65.9 -69.4 -13.3 8.8 39.2 1.0 66 78 A E G < S+ 0 0 158 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.600 84.5 90.5 -84.1 -10.6 10.1 36.1 -0.8 67 79 A F S < S- 0 0 57 -3,-1.5 2,-0.1 -4,-0.3 -18,-0.0 -0.740 79.9-121.4 -94.8 128.3 9.7 33.9 2.2 68 80 A P - 0 0 77 0, 0.0 -15,-0.1 0, 0.0 -2,-0.1 -0.383 22.5-124.1 -65.1 137.7 6.5 32.0 2.8 69 81 A V - 0 0 72 -2,-0.1 3,-0.1 1,-0.1 -19,-0.1 -0.732 34.7-118.7 -81.4 123.4 4.7 32.7 6.0 70 82 A P - 0 0 3 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.160 30.1 -95.4 -61.5 158.6 4.3 29.4 7.9 71 83 A A - 0 0 55 1,-0.0 -47,-3.1 2,-0.0 2,-0.4 -0.547 41.5-133.0 -72.4 140.3 0.8 28.1 8.6 72 84 A L B +d 24 0A 33 -49,-0.3 -47,-0.2 -2,-0.2 -53,-0.1 -0.809 31.6 169.0-100.2 137.0 -0.2 29.0 12.2 73 85 A H + 0 0 30 -49,-2.9 -48,-0.2 -2,-0.4 -1,-0.1 0.281 28.7 131.9-129.2 11.0 -1.6 26.4 14.5 74 86 A H S >> S- 0 0 45 -50,-0.8 3,-2.6 1,-0.1 4,-0.7 -0.366 71.1-109.6 -63.7 143.4 -1.6 28.1 17.9 75 87 A P H >> S+ 0 0 63 0, 0.0 3,-1.3 0, 0.0 4,-0.9 0.829 115.4 66.2 -41.0 -44.1 -5.0 27.8 19.7 76 88 A V H 34 S+ 0 0 27 1,-0.3 8,-0.1 2,-0.2 3,-0.1 0.758 103.9 45.8 -54.2 -26.7 -5.8 31.5 19.2 77 89 A F H <4 S+ 0 0 11 -3,-2.6 -1,-0.3 1,-0.1 -3,-0.1 0.631 98.3 71.5 -92.0 -15.4 -6.0 30.9 15.5 78 90 A Q H << S+ 0 0 110 -3,-1.3 2,-0.3 -4,-0.7 -2,-0.2 0.797 102.7 35.5 -71.2 -31.6 -8.1 27.8 15.6 79 91 A Q S < S- 0 0 139 -4,-0.9 2,-0.1 -3,-0.1 5,-0.1 -0.798 92.6 -95.6-120.7 164.0 -11.3 29.5 16.7 80 92 A E + 0 0 115 -2,-0.3 2,-0.3 4,-0.1 3,-0.1 -0.431 52.9 138.9 -79.9 153.6 -12.9 32.9 15.8 81 93 A S > - 0 0 36 -2,-0.1 4,-2.6 1,-0.1 3,-0.3 -0.883 64.7-103.4 176.2 154.6 -12.4 36.0 18.0 82 94 A F H > S+ 0 0 72 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.899 122.7 58.8 -56.0 -38.1 -11.8 39.7 17.8 83 95 A T H > S+ 0 0 46 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.879 106.9 44.0 -58.6 -43.5 -8.2 38.7 18.8 84 96 A R H > S+ 0 0 33 -3,-0.3 4,-3.2 2,-0.2 5,-0.3 0.950 112.3 52.2 -68.3 -47.0 -7.7 36.5 15.8 85 97 A Q H X S+ 0 0 62 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.874 112.2 47.9 -54.9 -38.9 -9.3 39.0 13.5 86 98 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.979 112.9 46.0 -66.5 -56.6 -6.9 41.6 14.8 87 99 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.912 115.4 46.9 -53.3 -48.2 -3.8 39.4 14.5 88 100 A W H X S+ 0 0 95 -4,-3.2 4,-2.9 2,-0.2 5,-0.2 0.905 111.3 50.7 -61.2 -44.4 -4.7 38.3 11.0 89 101 A K H X S+ 0 0 63 -4,-2.1 4,-1.7 -5,-0.3 5,-0.4 0.922 113.5 46.0 -59.4 -44.7 -5.5 41.8 9.9 90 102 A L H X S+ 0 0 0 -4,-2.6 4,-1.2 2,-0.2 -2,-0.2 0.924 112.7 51.2 -63.7 -46.1 -2.1 42.9 11.2 91 103 A L H < S+ 0 0 40 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.943 117.0 37.0 -57.5 -52.4 -0.3 40.0 9.6 92 104 A K H < S+ 0 0 178 -4,-2.9 -1,-0.2 -5,-0.1 -2,-0.2 0.660 124.2 36.7 -79.3 -16.5 -1.8 40.5 6.1 93 105 A V H < S+ 0 0 57 -4,-1.7 2,-0.8 -5,-0.2 -3,-0.2 0.896 99.2 63.4-103.7 -51.3 -1.8 44.3 6.0 94 106 A V < - 0 0 7 -4,-1.2 -1,-0.2 -5,-0.4 2,-0.1 -0.690 67.3-177.1 -85.1 109.8 1.2 45.9 7.7 95 107 A K > - 0 0 104 -2,-0.8 3,-2.6 1,-0.2 -3,-0.0 -0.383 39.1 -48.0-101.1-179.8 4.5 45.0 6.1 96 108 A F T 3 S+ 0 0 58 1,-0.3 -1,-0.2 -2,-0.1 3,-0.1 -0.157 126.0 11.8 -46.8 125.3 8.2 45.7 6.6 97 109 A G T 3 S+ 0 0 30 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.235 105.2 107.1 89.5 -14.6 8.8 49.4 7.2 98 110 A E < - 0 0 77 -3,-2.6 -1,-0.3 2,-0.0 2,-0.3 -0.632 48.2-164.3 -97.9 156.8 5.2 50.3 7.7 99 111 A V - 0 0 64 -2,-0.2 2,-0.3 -3,-0.1 37,-0.2 -0.882 1.5-160.9-132.1 165.7 3.5 51.2 10.9 100 112 A I E -e 136 0B 13 35,-2.9 37,-2.5 -2,-0.3 2,-0.1 -0.994 19.1-121.7-149.4 141.7 -0.2 51.5 12.0 101 113 A S E > -e 137 0B 13 -2,-0.3 4,-2.0 35,-0.2 37,-0.2 -0.422 29.2-113.6 -79.5 163.4 -1.9 53.2 14.9 102 114 A Y H > S+ 0 0 43 35,-0.8 4,-2.5 1,-0.2 5,-0.1 0.877 118.3 52.5 -62.7 -38.2 -4.0 51.2 17.3 103 115 A Q H > S+ 0 0 82 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.889 107.3 50.2 -67.3 -39.7 -7.1 53.1 16.1 104 116 A Q H > S+ 0 0 114 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.894 112.3 48.1 -66.0 -38.3 -6.4 52.2 12.4 105 117 A L H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.924 110.4 52.2 -66.8 -41.8 -6.0 48.6 13.4 106 118 A A H <>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 3,-0.3 0.930 112.1 44.7 -58.6 -47.0 -9.2 48.7 15.4 107 119 A A H ><5S+ 0 0 49 -4,-2.6 3,-1.3 5,-0.3 -1,-0.2 0.859 110.7 55.4 -65.0 -35.4 -11.1 50.1 12.4 108 120 A L H 3<5S+ 0 0 69 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.791 105.8 52.6 -66.7 -29.3 -9.4 47.5 10.2 109 121 A A T 3<5S- 0 0 11 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.378 130.2 -95.3 -88.2 2.4 -10.7 44.8 12.5 110 122 A G T < 5S+ 0 0 64 -3,-1.3 -3,-0.2 -5,-0.1 -2,-0.1 0.420 102.2 78.7 102.6 -3.2 -14.2 46.2 12.2 111 123 A N > < - 0 0 63 -5,-2.5 3,-2.1 -6,-0.2 -3,-0.1 -0.770 48.9-171.3-144.1 98.5 -14.6 48.5 15.2 112 124 A P T 3 S+ 0 0 78 0, 0.0 3,-0.3 0, 0.0 -5,-0.3 0.689 89.5 57.8 -58.7 -20.5 -13.0 52.0 15.2 113 125 A K T 3 S+ 0 0 176 1,-0.2 3,-0.3 -7,-0.2 4,-0.1 0.323 86.1 81.8 -95.1 9.2 -13.8 52.4 18.9 114 126 A A <> + 0 0 13 -3,-2.1 4,-2.3 1,-0.2 -1,-0.2 -0.069 42.1 127.5-106.3 35.9 -11.9 49.3 20.0 115 127 A A H > S+ 0 0 28 -3,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.898 78.3 51.6 -55.2 -40.3 -8.3 50.7 20.1 116 128 A R H > S+ 0 0 233 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.907 108.1 48.6 -65.0 -43.6 -8.1 49.3 23.7 117 129 A A H > S+ 0 0 50 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.876 111.3 53.0 -63.9 -35.9 -9.2 45.8 22.8 118 130 A V H X S+ 0 0 0 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.945 106.0 51.1 -63.3 -49.3 -6.7 45.9 19.9 119 131 A G H X S+ 0 0 22 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.889 112.3 49.8 -55.0 -37.0 -3.9 46.9 22.3 120 132 A G H >X S+ 0 0 37 -4,-1.9 3,-1.1 1,-0.2 4,-0.5 0.920 103.8 56.3 -67.4 -44.9 -5.0 43.9 24.4 121 133 A A H >< S+ 0 0 4 -4,-2.6 3,-1.0 1,-0.2 -1,-0.2 0.794 97.4 67.1 -57.4 -29.6 -5.1 41.5 21.4 122 134 A M H >< S+ 0 0 15 -4,-1.7 3,-1.5 1,-0.3 -1,-0.2 0.861 95.0 53.8 -60.6 -38.6 -1.4 42.4 20.9 123 135 A R H << S+ 0 0 182 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.655 103.1 59.7 -71.7 -15.2 -0.3 40.7 24.1 124 136 A G T << S+ 0 0 38 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.255 74.4 120.8 -95.3 10.8 -2.1 37.6 23.0 125 137 A N < - 0 0 5 -3,-1.5 -3,-0.0 1,-0.2 -41,-0.0 -0.663 42.0-172.4 -77.5 114.8 0.1 37.3 19.9 126 138 A P S S+ 0 0 10 0, 0.0 -99,-2.2 0, 0.0 -1,-0.2 0.670 78.5 51.1 -81.4 -15.8 1.9 34.0 20.1 127 139 A V S > S- 0 0 0 -101,-0.2 4,-2.4 -3,-0.1 -99,-0.1 -0.546 76.1-172.9-123.6 70.1 4.1 34.8 17.1 128 140 A P B 4 S+f 131 0C 13 0, 0.0 2,-2.0 0, 0.0 -6,-0.0 -0.195 70.4 16.3 -60.7 153.3 5.8 38.2 17.5 129 141 A I T 4 S+ 0 0 9 2,-0.9 -2,-0.0 1,-0.2 6,-0.0 -0.433 121.6 62.5 80.2 -58.9 7.8 39.7 14.7 130 142 A L T 4 S+ 0 0 5 -2,-2.0 -1,-0.2 1,-0.3 -61,-0.0 0.947 113.4 37.1 -56.9 -49.7 6.2 37.3 12.2 131 143 A I B < S-f 128 0C 0 -4,-2.4 2,-2.5 -39,-0.0 -2,-0.9 -0.938 105.1-134.7-102.0 104.6 2.9 39.0 13.1 132 144 A P > + 0 0 1 0, 0.0 3,-2.3 0, 0.0 4,-0.2 -0.302 47.5 153.2 -62.6 61.9 4.3 42.6 13.5 133 145 A X G > S+ 0 0 40 -2,-2.5 3,-1.1 1,-0.3 -11,-0.1 0.724 70.6 69.8 -65.8 -14.9 2.8 43.7 16.7 134 146 A H G 3 S+ 0 0 0 1,-0.2 -1,-0.3 -3,-0.2 23,-0.1 0.593 88.5 63.1 -77.0 -8.2 5.8 45.9 16.9 135 147 A R G < S+ 0 0 13 -3,-2.3 -35,-2.9 -41,-0.1 2,-0.9 0.399 77.8 97.1 -94.5 0.9 4.4 48.0 14.0 136 148 A V E < +e 100 0B 1 -3,-1.1 -35,-0.2 -37,-0.2 2,-0.2 -0.834 58.1 162.5 -93.2 108.3 1.4 49.1 16.0 137 149 A V E -e 101 0B 19 -37,-2.5 -35,-0.8 -2,-0.9 6,-0.2 -0.670 40.1 -76.8-122.4 175.9 2.3 52.5 17.4 138 150 A C > - 0 0 39 4,-1.9 3,-1.4 -2,-0.2 -1,-0.1 -0.435 26.8-133.8 -75.3 147.3 0.7 55.6 18.9 139 151 A S T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.1 -38,-0.1 0.614 106.2 69.1 -72.2 -11.5 -1.2 58.2 16.7 140 152 A S T 3 S- 0 0 94 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.604 119.4-108.4 -80.8 -14.8 0.8 60.7 18.7 141 153 A G S < S+ 0 0 68 -3,-1.4 -2,-0.1 1,-0.4 2,-0.1 0.163 79.8 128.5 105.0 -17.9 4.0 59.6 17.0 142 154 A A - 0 0 50 1,-0.1 -4,-1.9 -5,-0.1 -1,-0.4 -0.410 68.7-119.2 -71.6 148.2 5.3 57.9 20.2 143 155 A V - 0 0 23 -6,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.886 47.8-153.5 -54.8 -46.1 6.5 54.3 20.0 144 156 A G - 0 0 16 -7,-0.2 -1,-0.1 2,-0.0 9,-0.1 -0.072 28.6 -36.7 90.9 166.4 3.9 52.9 22.4 145 157 A N - 0 0 119 8,-0.0 2,-0.3 2,-0.0 3,-0.1 -0.078 50.0-164.0 -60.4 158.6 3.8 49.9 24.8 146 158 A Y > - 0 0 14 1,-0.1 3,-2.5 -23,-0.0 4,-0.1 -0.933 23.6-142.3-150.8 124.4 5.3 46.5 23.9 147 159 A S T 3 S+ 0 0 68 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.851 107.8 46.7 -52.1 -36.2 4.7 43.1 25.6 148 160 A G T 3 S- 0 0 36 1,-0.2 4,-0.3 -3,-0.1 -1,-0.3 0.153 129.5 -78.9 -95.3 20.5 8.4 42.4 25.0 149 161 A G <> - 0 0 32 -3,-2.5 4,-1.8 2,-0.1 3,-0.5 0.302 35.3-100.2 93.8 137.1 9.7 45.7 26.3 150 162 A L H > S+ 0 0 86 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.872 117.9 60.7 -57.2 -41.7 10.0 49.1 24.7 151 163 A A H > S+ 0 0 51 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.876 105.4 46.6 -56.3 -42.6 13.7 48.6 23.9 152 164 A V H > S+ 0 0 34 -3,-0.5 4,-2.6 -4,-0.3 -1,-0.2 0.934 111.2 51.9 -66.8 -44.2 13.0 45.5 21.7 153 165 A K H X S+ 0 0 2 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.913 111.0 48.6 -57.0 -43.5 10.1 47.4 19.9 154 166 A E H X S+ 0 0 54 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.839 109.0 52.9 -65.8 -35.8 12.5 50.2 19.2 155 167 A W H X S+ 0 0 32 -4,-1.8 4,-3.1 -5,-0.2 -2,-0.2 0.968 110.4 46.8 -63.7 -53.2 15.2 47.9 17.9 156 168 A L H X S+ 0 0 0 -4,-2.6 4,-1.3 1,-0.2 -2,-0.2 0.910 114.4 47.8 -54.9 -46.3 12.8 46.3 15.4 157 169 A L H <>S+ 0 0 4 -4,-2.3 5,-2.0 2,-0.2 3,-0.4 0.921 112.9 46.4 -64.3 -44.6 11.5 49.7 14.3 158 170 A A H ><5S+ 0 0 18 -4,-2.7 3,-1.9 1,-0.2 -1,-0.2 0.919 109.2 57.9 -62.6 -38.8 15.0 51.1 13.8 159 171 A H H 3<5S+ 0 0 30 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.808 105.4 50.6 -59.0 -30.4 15.8 47.9 12.0 160 172 A E T 3<5S- 0 0 12 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.241 131.5 -86.6 -94.8 13.7 13.0 48.6 9.6 161 173 A G T < 5S+ 0 0 63 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.260 79.2 137.9 107.6 -15.1 14.1 52.2 8.8 162 174 A H < - 0 0 57 -5,-2.0 2,-2.2 1,-0.1 -1,-0.3 -0.335 64.3-108.6 -68.6 148.0 12.6 54.4 11.5 163 175 A R S S+ 0 0 250 -2,-0.0 2,-0.3 2,-0.0 -1,-0.1 -0.391 79.9 111.7 -79.6 66.2 14.7 57.1 13.0 164 176 A L S S- 0 0 64 -2,-2.2 2,-0.2 -10,-0.1 -3,-0.1 -0.964 71.7-111.2-131.8 144.4 15.2 55.6 16.4 165 177 A G - 0 0 64 -2,-0.3 -7,-0.2 1,-0.1 -6,-0.1 -0.560 35.8-105.7 -78.2 145.3 18.5 54.3 17.6 166 178 A K 0 0 110 -2,-0.2 -11,-0.1 -8,-0.1 -1,-0.1 -0.604 360.0 360.0 -71.4 103.5 18.8 50.5 18.1 167 179 A P 0 0 85 0, 0.0 -1,-0.0 0, 0.0 -3,-0.0 0.063 360.0 360.0 -63.3 360.0 18.6 50.3 21.9