==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 09-MAY-01 1IM4 . COMPND 2 MOLECULE: DBH; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS; . AUTHOR J.D.PATA,B.L.ZHOU,T.A.STEITZ . 205 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11417.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 154 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 15.1 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 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 1 1 0 2 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 0 0 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 H 0 0 139 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-123.7 59.2 86.8 24.4 2 -2 A H + 0 0 67 146,-0.3 147,-0.1 145,-0.0 171,-0.1 0.569 360.0 51.4 94.4 20.4 60.7 85.6 21.1 3 -1 A H S S+ 0 0 122 145,-0.1 115,-0.0 167,-0.0 146,-0.0 0.395 82.4 77.0-145.2 -51.2 64.0 85.4 22.9 4 0 A H S S+ 0 0 110 1,-0.0 2,-0.3 109,-0.0 109,-0.1 0.617 106.0 45.5 -46.3 -13.7 63.6 83.3 26.1 5 1 A H + 0 0 58 108,-0.1 2,-0.4 107,-0.1 106,-0.1 -0.982 50.4 179.5-139.8 151.3 63.6 80.4 23.6 6 2 A I - 0 0 5 -2,-0.3 106,-2.5 104,-0.1 2,-0.4 -0.911 32.1-168.4-142.5 104.3 65.5 79.1 20.6 7 3 A V E -AB 111 147A 1 140,-3.7 140,-2.3 -2,-0.4 2,-0.6 -0.899 19.6-163.9-113.5 137.8 63.7 75.9 19.7 8 4 A I E -AB 110 146A 0 102,-2.4 102,-3.3 -2,-0.4 2,-0.4 -0.964 10.7-163.9-116.2 111.4 64.7 73.2 17.3 9 5 A F E -AB 109 145A 0 136,-3.0 136,-1.9 -2,-0.6 2,-0.4 -0.824 5.2-159.9 -93.7 133.2 61.9 70.8 16.4 10 6 A V E +AB 108 144A 0 98,-3.1 98,-2.3 -2,-0.4 2,-0.4 -0.960 11.7 177.4-120.2 130.7 62.9 67.5 14.8 11 7 A D E -AB 107 143A 24 132,-2.6 132,-2.6 -2,-0.4 96,-0.2 -0.948 25.3-132.0-135.8 114.0 60.5 65.4 12.7 12 8 A F E > - B 0 142A 3 94,-2.2 3,-0.8 -2,-0.4 2,-0.2 -0.404 28.2-114.3 -69.1 133.4 61.6 62.1 11.0 13 9 A D T 3 S- 0 0 4 128,-1.6 5,-0.2 1,-0.3 128,-0.2 -0.502 81.0 -31.4 -73.3 130.8 60.6 61.8 7.3 14 10 A Y T >> S- 0 0 26 -2,-0.2 4,-2.4 3,-0.1 3,-1.1 0.745 85.8-169.8 27.2 45.5 58.1 59.0 6.5 15 11 A F H <> + 0 0 4 -3,-0.8 4,-3.1 1,-0.2 5,-0.3 0.676 67.5 43.2 -30.2 -66.6 59.7 57.2 9.4 16 12 A F H 3> S+ 0 0 31 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.878 120.6 42.7 -56.0 -41.0 58.4 53.6 9.4 17 13 A A H <> S+ 0 0 0 -3,-1.1 4,-1.9 2,-0.2 -1,-0.2 0.858 114.2 52.4 -73.1 -35.2 58.8 53.3 5.6 18 14 A Q H X S+ 0 0 8 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.927 105.8 52.0 -69.4 -43.9 62.2 55.0 5.8 19 15 A V H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 5,-0.2 0.956 109.5 52.2 -54.6 -47.1 63.5 52.7 8.4 20 16 A E H X S+ 0 0 2 -4,-1.6 4,-2.7 -5,-0.3 -1,-0.2 0.903 108.1 50.5 -56.1 -41.4 62.4 49.8 6.1 21 17 A E H < S+ 0 0 9 -4,-1.9 7,-0.3 1,-0.2 6,-0.3 0.874 108.3 53.3 -63.6 -37.2 64.3 51.4 3.2 22 18 A V H < S+ 0 0 40 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.928 114.6 40.6 -64.7 -41.2 67.4 51.6 5.4 23 19 A L H < S+ 0 0 78 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.849 126.3 34.3 -75.2 -34.1 67.2 47.9 6.2 24 20 A N S >< S- 0 0 52 -4,-2.7 3,-2.1 -5,-0.2 4,-0.4 -0.765 70.1-172.9-122.7 83.0 66.3 46.8 2.7 25 21 A P G > S+ 0 0 94 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.690 78.5 72.5 -47.1 -25.3 68.2 49.2 0.3 26 22 A Q G 3 S+ 0 0 161 1,-0.2 -5,-0.1 -3,-0.1 -3,-0.0 0.437 86.5 64.2 -74.8 0.4 66.3 47.7 -2.7 27 23 A Y G X S+ 0 0 43 -3,-2.1 3,-2.4 -6,-0.3 -1,-0.2 0.681 76.4 108.8 -91.4 -25.7 63.0 49.5 -1.6 28 24 A K T < S+ 0 0 139 -3,-0.9 -10,-0.0 -4,-0.4 0, 0.0 -0.277 84.3 17.4 -58.1 131.4 64.5 52.9 -2.2 29 25 A G T 3 S+ 0 0 52 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.375 108.5 99.0 88.1 -7.0 63.0 54.7 -5.2 30 26 A K S < S- 0 0 106 -3,-2.4 -1,-0.3 1,-0.0 21,-0.3 -0.855 87.8 -93.5-114.3 152.7 60.0 52.3 -5.3 31 27 A P - 0 0 26 0, 0.0 42,-2.1 0, 0.0 2,-0.4 -0.444 52.8-176.0 -62.4 128.3 56.5 52.8 -4.0 32 28 A L E -e 73 0B 1 40,-0.2 16,-2.2 -2,-0.2 2,-0.4 -0.995 15.1-171.4-135.0 135.8 56.5 51.3 -0.5 33 29 A V E -eF 74 47B 0 40,-2.4 42,-2.5 -2,-0.4 2,-0.5 -0.980 11.6-153.6-130.5 123.6 53.7 50.8 2.1 34 30 A V E -eF 75 46B 0 12,-3.1 11,-3.3 -2,-0.4 12,-1.1 -0.819 25.0-145.1 -93.5 130.8 54.1 49.7 5.8 35 31 A C E -eF 76 44B 6 40,-2.8 42,-2.1 -2,-0.5 2,-0.4 -0.828 14.0-164.7-108.3 138.7 50.9 48.0 7.0 36 32 A V E - F 0 43B 49 7,-2.9 7,-2.6 -2,-0.4 2,-0.4 -0.928 2.5-164.0-120.8 139.7 49.1 48.0 10.4 37 33 A Y E F 0 42B 138 -2,-0.4 5,-0.2 5,-0.2 -2,-0.0 -0.964 360.0 360.0-121.4 138.2 46.4 45.7 11.6 38 34 A S 0 0 126 3,-1.2 3,-1.0 -2,-0.4 -2,-0.0 -0.852 360.0 360.0-149.5 360.0 44.1 46.3 14.6 39 ! 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 40 39 A T 0 0 155 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 -75.2 41.8 41.4 11.7 41 40 A S - 0 0 82 -3,-1.0 -3,-1.2 21,-0.0 2,-0.4 -0.907 360.0-126.2-124.7 153.3 41.7 44.1 8.9 42 41 A G E +F 37 0B 22 -2,-0.3 20,-2.3 -5,-0.2 21,-0.4 -0.809 22.8 171.7-118.1 148.9 44.5 46.3 7.5 43 42 A A E -FG 36 61B 28 -7,-2.6 -7,-2.9 -2,-0.4 2,-0.2 -0.904 42.5 -86.8-137.1 162.8 45.4 49.9 6.8 44 43 A V E +F 35 0B 3 16,-2.7 15,-2.6 13,-0.3 -9,-0.2 -0.521 33.3 178.9 -70.6 131.7 48.4 52.0 5.7 45 44 A A E S- 0 0 24 -11,-3.3 2,-0.3 1,-0.4 -1,-0.2 0.852 71.9 -10.0 -94.7 -54.9 50.6 53.0 8.5 46 45 A T E -F 34 0B 19 -12,-1.1 -12,-3.1 12,-0.1 -1,-0.4 -0.998 58.3-164.6-146.8 141.8 53.2 54.9 6.4 47 46 A A E -F 33 0B 1 -2,-0.3 -14,-0.2 -14,-0.2 -30,-0.1 -0.966 22.6-128.8-124.9 142.1 53.8 55.2 2.7 48 47 A N > - 0 0 0 -16,-2.2 4,-2.3 -2,-0.4 3,-0.4 -0.241 39.7 -90.8 -80.1-178.9 57.0 56.6 1.3 49 48 A Y H > S+ 0 0 69 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.906 124.3 58.0 -64.1 -39.9 56.9 59.4 -1.3 50 49 A E H 4 S+ 0 0 67 1,-0.2 4,-0.3 -20,-0.2 -1,-0.2 0.874 112.8 43.2 -56.9 -34.1 56.8 57.2 -4.4 51 50 A A H >4>S+ 0 0 0 -3,-0.4 5,-2.0 -21,-0.3 3,-1.1 0.873 111.1 52.0 -80.4 -36.4 53.6 55.7 -2.9 52 51 A R H ><5S+ 0 0 89 -4,-2.3 3,-1.7 1,-0.3 -2,-0.2 0.856 101.1 64.5 -65.9 -30.5 52.1 59.0 -1.8 53 52 A K T 3<5S+ 0 0 190 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.729 100.8 50.5 -63.6 -22.2 52.7 60.1 -5.3 54 53 A L T < 5S- 0 0 78 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.468 131.7 -95.4 -93.8 -2.4 50.2 57.5 -6.4 55 54 A G T < 5S+ 0 0 32 -3,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.554 73.1 149.9 103.4 6.5 47.7 58.8 -3.8 56 55 A V < - 0 0 1 -5,-2.0 2,-0.3 -8,-0.1 -1,-0.3 -0.603 23.8-172.8 -77.2 133.1 48.4 56.4 -1.0 57 56 A K > - 0 0 149 -2,-0.3 3,-2.5 -11,-0.1 -13,-0.3 -0.947 34.0 -93.6-131.5 148.8 47.8 57.9 2.5 58 57 A A T 3 S+ 0 0 75 -2,-0.3 -13,-0.2 1,-0.3 -12,-0.1 -0.301 115.5 24.0 -51.6 133.8 48.3 57.1 6.1 59 58 A G T 3 S+ 0 0 56 -15,-2.6 -1,-0.3 1,-0.3 -14,-0.1 0.232 86.2 133.9 92.9 -16.3 45.0 55.5 7.2 60 59 A M < - 0 0 40 -3,-2.5 -16,-2.7 1,-0.1 -1,-0.3 -0.474 66.7-104.6 -69.4 136.0 43.8 54.3 3.8 61 60 A P B >> -G 43 0B 60 0, 0.0 4,-1.9 0, 0.0 3,-0.5 -0.374 25.0-124.7 -60.5 139.2 42.5 50.8 3.9 62 61 A I H 3> S+ 0 0 15 -20,-2.3 4,-3.3 1,-0.2 5,-0.3 0.892 111.4 59.7 -52.3 -39.9 45.1 48.4 2.3 63 62 A I H 3> S+ 0 0 100 -21,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.904 108.7 41.8 -55.7 -46.2 42.3 47.3 -0.1 64 63 A K H <> S+ 0 0 99 -3,-0.5 4,-1.1 2,-0.2 -1,-0.2 0.745 113.4 55.3 -73.5 -23.5 41.9 50.8 -1.4 65 64 A A H X S+ 0 0 0 -4,-1.9 4,-3.2 2,-0.2 3,-0.4 0.937 106.4 49.0 -73.7 -45.3 45.6 51.3 -1.5 66 65 A M H < S+ 0 0 86 -4,-3.3 -2,-0.2 1,-0.2 -1,-0.2 0.874 106.3 58.3 -62.2 -35.1 46.2 48.3 -3.6 67 66 A Q H < S+ 0 0 133 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.848 118.3 30.0 -63.6 -35.6 43.5 49.5 -6.0 68 67 A I H < S+ 0 0 76 -4,-1.1 -2,-0.2 -3,-0.4 -1,-0.2 0.736 131.5 34.0 -96.8 -22.7 45.4 52.7 -6.6 69 68 A A >< + 0 0 0 -4,-3.2 3,-1.7 -5,-0.1 -1,-0.2 -0.502 64.1 153.6-130.6 63.8 49.0 51.5 -6.1 70 69 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.846 74.6 57.3 -59.2 -35.4 49.1 47.9 -7.4 71 70 A S T 3 S+ 0 0 93 -3,-0.1 2,-0.1 2,-0.1 -5,-0.1 0.434 85.5 106.7 -79.6 1.2 52.8 48.2 -8.2 72 71 A A S < S- 0 0 11 -3,-1.7 2,-0.5 -7,-0.1 -40,-0.2 -0.372 72.4-120.4 -78.0 161.5 53.7 49.1 -4.7 73 72 A I E -e 32 0B 55 -42,-2.1 -40,-2.4 -46,-0.1 2,-0.6 -0.881 26.2-153.3 -98.8 131.8 55.5 46.7 -2.3 74 73 A Y E +e 33 0B 61 -2,-0.5 -40,-0.2 -42,-0.2 -42,-0.0 -0.931 18.4 173.3-112.6 117.9 53.5 46.1 0.9 75 74 A V E -e 34 0B 12 -42,-2.5 -40,-2.8 -2,-0.6 2,-0.2 -0.760 30.5-103.5-119.0 163.5 55.2 45.1 4.1 76 75 A P E -e 35 0B 84 0, 0.0 2,-0.2 0, 0.0 -40,-0.2 -0.571 38.7 -99.8 -87.4 152.7 54.2 44.6 7.7 77 76 A M - 0 0 64 -42,-2.1 2,-0.2 -2,-0.2 -40,-0.1 -0.467 30.4-172.4 -68.1 131.3 54.7 47.0 10.5 78 77 A R >> + 0 0 99 -2,-0.2 4,-1.3 1,-0.2 3,-1.1 -0.600 11.0 172.4-123.9 66.1 57.7 46.0 12.7 79 78 A K H >> + 0 0 100 1,-0.2 4,-3.0 2,-0.2 3,-0.5 0.862 69.3 63.4 -42.6 -50.7 57.3 48.6 15.5 80 79 A P H 3> S+ 0 0 95 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.872 105.0 47.9 -46.6 -43.4 60.0 47.1 17.8 81 80 A I H <> S+ 0 0 45 -3,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.892 111.7 47.6 -66.8 -38.7 62.6 48.0 15.2 82 81 A Y H < S+ 0 0 32 -4,-1.6 3,-0.5 1,-0.2 -1,-0.2 0.921 109.5 48.0 -67.1 -43.7 71.5 61.5 20.2 93 92 A L H >< S+ 0 0 2 -4,-2.4 3,-3.0 1,-0.2 4,-0.4 0.895 99.5 68.1 -62.3 -42.8 69.3 64.6 20.3 94 93 A N H >< S+ 0 0 86 -4,-2.4 3,-1.5 1,-0.3 -1,-0.2 0.852 91.6 62.9 -44.2 -43.1 69.3 64.6 24.2 95 94 A K T << S+ 0 0 168 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.568 105.7 43.5 -65.0 -10.3 73.1 65.4 24.1 96 95 A H T < S+ 0 0 21 -3,-3.0 2,-0.4 -4,-0.2 -1,-0.3 0.344 98.8 90.5-115.8 7.9 72.5 68.8 22.3 97 96 A A < - 0 0 23 -3,-1.5 15,-0.2 -4,-0.4 3,-0.2 -0.856 59.3-153.6-115.9 144.9 69.6 70.1 24.3 98 97 A D S S- 0 0 59 13,-3.2 2,-0.3 -2,-0.4 14,-0.2 0.896 98.4 -5.0 -68.9 -36.6 69.1 72.2 27.4 99 98 A K E S-C 111 0A 148 12,-1.1 12,-2.6 -3,-0.1 2,-0.4 -0.988 74.6-149.2-154.9 143.8 65.8 70.4 27.7 100 99 A I E -C 110 0A 47 -2,-0.3 2,-0.7 10,-0.2 10,-0.2 -0.966 9.2-164.1-132.6 131.2 64.0 67.8 25.5 101 100 A E E -C 109 0A 81 8,-2.5 8,-2.5 -2,-0.4 2,-1.4 -0.910 9.3-160.2-105.6 109.4 60.4 67.0 24.8 102 101 A V E +C 108 0A 79 -2,-0.7 6,-0.2 6,-0.2 3,-0.1 -0.748 14.8 178.1 -86.6 95.0 60.0 63.6 23.1 103 102 A A E - 0 0 46 -2,-1.4 2,-0.3 4,-0.8 -1,-0.2 0.766 59.1 -29.8 -70.5 -26.8 56.5 64.2 21.7 104 103 A S E > S-C 107 0A 38 3,-1.7 3,-0.8 -3,-0.1 -1,-0.1 -0.953 82.2 -65.8-171.6-176.8 56.3 60.8 19.9 105 104 A I T 3 S+ 0 0 43 -2,-0.3 -15,-0.1 1,-0.2 3,-0.0 0.768 134.1 23.2 -61.0 -23.7 58.3 58.1 18.2 106 105 A D T 3 S+ 0 0 44 1,-0.1 -94,-2.2 -95,-0.0 2,-0.4 0.307 111.9 76.2-129.0 16.2 59.3 60.5 15.4 107 106 A E E < +AC 11 104A 47 -3,-0.8 -3,-1.7 -96,-0.2 -4,-0.8 -0.988 47.5 164.9-132.1 130.8 58.9 64.0 16.9 108 107 A A E -AC 10 102A 0 -98,-2.3 -98,-3.1 -2,-0.4 2,-0.5 -0.986 21.8-149.4-150.0 137.8 61.1 65.8 19.4 109 108 A Y E -AC 9 101A 25 -8,-2.5 -8,-2.5 -2,-0.3 2,-0.5 -0.911 12.1-161.4-109.3 123.9 61.6 69.4 20.6 110 109 A L E -AC 8 100A 0 -102,-3.3 -102,-2.4 -2,-0.5 2,-0.6 -0.890 8.8-154.4-109.0 124.6 64.9 70.7 21.7 111 110 A D E +AC 7 99A 23 -12,-2.6 -13,-3.2 -2,-0.5 -12,-1.1 -0.860 26.4 162.5 -89.6 120.3 65.3 73.8 23.9 112 111 A V > + 0 0 0 -106,-2.5 4,-1.9 -2,-0.6 6,-0.2 0.116 32.6 113.8-129.1 24.2 68.8 75.1 23.0 113 112 A T T 4>S+ 0 0 26 -107,-0.3 5,-3.4 2,-0.2 6,-0.3 0.938 89.0 39.0 -60.2 -46.5 68.8 78.7 24.3 114 113 A N T >45S+ 0 0 119 3,-0.2 3,-4.6 1,-0.2 -1,-0.1 0.999 110.3 60.1 -64.9 -63.7 71.4 77.9 26.9 115 114 A K T 345S+ 0 0 113 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.2 0.709 120.5 26.5 -31.3 -41.6 73.4 75.6 24.6 116 115 A V T ><5S- 0 0 21 -4,-1.9 3,-2.7 -3,-0.1 -1,-0.3 0.106 110.1-117.8-115.3 23.1 74.0 78.4 22.1 117 116 A E T < 5S- 0 0 177 -3,-4.6 -3,-0.2 1,-0.3 -4,-0.1 0.914 70.3 -57.7 40.5 58.6 73.7 81.2 24.6 118 117 A G T 3 - 0 0 71 -3,-2.7 4,-1.2 -6,-0.3 -1,-0.2 -0.753 33.4-165.4 -85.4 111.4 72.5 83.2 19.6 120 119 A F H >> S+ 0 0 21 -2,-0.9 4,-1.8 2,-0.2 3,-1.1 0.941 84.9 50.7 -58.3 -58.6 69.8 82.5 17.0 121 120 A E H 3> S+ 0 0 90 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.876 109.3 54.3 -47.5 -42.2 72.0 82.2 13.9 122 121 A N H 3> S+ 0 0 96 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.838 103.2 56.8 -64.3 -31.1 74.0 79.7 16.0 123 122 A G H X S+ 0 0 32 -4,-2.3 4,-2.1 2,-0.2 3,-0.7 0.987 112.6 42.2 -59.2 -58.3 70.5 67.0 10.4 132 131 A Q H 3X S+ 0 0 91 -4,-2.1 4,-2.6 1,-0.2 5,-0.3 0.933 110.3 57.0 -54.8 -48.4 73.8 65.7 9.1 133 132 A E H 3X S+ 0 0 25 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.799 109.6 45.1 -58.4 -28.7 74.6 63.8 12.4 134 133 A I H S+ 0 0 1 -4,-1.6 4,-2.4 -3,-0.7 6,-1.1 0.885 110.4 54.7 -79.6 -38.7 71.4 61.8 12.2 135 134 A L H X5S+ 0 0 65 -4,-2.1 4,-1.0 4,-0.2 -2,-0.2 0.919 117.3 36.2 -59.6 -41.7 71.9 61.1 8.5 136 135 A E H <5S+ 0 0 137 -4,-2.6 -2,-0.2 2,-0.2 -1,-0.2 0.914 121.0 42.3 -79.3 -45.9 75.4 59.7 9.2 137 136 A K H <5S+ 0 0 125 -4,-1.9 -2,-0.2 -5,-0.3 -3,-0.2 0.785 138.9 11.7 -74.5 -25.1 74.9 57.9 12.5 138 137 A E H <5S- 0 0 31 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.400 90.3-127.5-131.9 1.6 71.5 56.5 11.5 139 138 A K << + 0 0 148 -4,-1.0 2,-0.4 -5,-0.6 -4,-0.2 0.763 67.0 130.3 60.4 22.9 71.2 57.0 7.7 140 139 A I - 0 0 0 -6,-1.1 2,-0.4 -9,-0.1 -1,-0.2 -0.892 52.1-140.1-112.7 136.9 67.9 58.7 8.3 141 140 A T - 0 0 34 -2,-0.4 -128,-1.6 -128,-0.2 2,-0.3 -0.762 23.7-175.7 -93.8 142.5 66.8 62.0 6.8 142 141 A V E -B 12 0A 1 -2,-0.4 2,-0.4 -130,-0.2 -130,-0.2 -0.893 22.3-131.2-131.6 163.5 64.8 64.3 9.0 143 142 A T E -B 11 0A 2 -132,-2.6 -132,-2.6 -2,-0.3 2,-0.3 -0.939 28.1-169.0-113.6 139.1 63.1 67.7 8.6 144 143 A V E -Bd 10 165A 0 20,-2.0 22,-3.0 -2,-0.4 2,-0.4 -0.909 12.8-158.7-128.3 160.1 63.7 70.4 11.3 145 144 A G E -Bd 9 166A 0 -136,-1.9 -136,-3.0 -2,-0.3 2,-0.5 -0.993 5.7-158.8-135.6 139.4 62.2 73.7 12.2 146 145 A V E +Bd 8 167A 0 20,-2.3 22,-2.2 -2,-0.4 -138,-0.2 -0.988 31.4 131.8-124.0 127.6 63.9 76.5 14.2 147 146 A A E -B 7 0A 0 -140,-2.3 -140,-3.7 -2,-0.5 22,-0.1 -0.951 65.3 -88.4-161.4 175.7 61.9 79.1 16.0 148 147 A P S S+ 0 0 2 0, 0.0 2,-0.3 0, 0.0 -146,-0.3 0.667 105.4 18.5 -71.5 -19.3 61.3 81.1 19.2 149 148 A N S > S- 0 0 50 -142,-0.1 4,-2.2 1,-0.1 5,-0.2 -0.966 83.0-102.9-147.3 164.7 58.8 78.6 20.6 150 149 A K H > S+ 0 0 77 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 0.894 114.6 53.9 -53.6 -44.8 57.7 75.0 20.2 151 150 A I H > S+ 0 0 100 1,-0.2 4,-1.9 2,-0.2 3,-0.2 0.935 112.3 40.6 -59.1 -52.6 54.5 75.9 18.3 152 151 A L H > S+ 0 0 6 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.878 109.4 62.7 -65.8 -34.4 56.1 78.0 15.6 153 152 A A H X S+ 0 0 0 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.895 107.2 43.2 -59.6 -37.4 59.0 75.5 15.4 154 153 A K H X S+ 0 0 32 -4,-1.9 4,-3.1 -3,-0.2 5,-0.2 0.932 110.4 54.3 -76.0 -41.7 56.6 72.8 14.3 155 154 A I H X S+ 0 0 2 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.950 110.1 45.6 -56.6 -50.9 54.6 74.9 11.8 156 155 A I H X S+ 0 0 22 -4,-2.3 4,-0.7 1,-0.2 -1,-0.2 0.928 113.2 52.9 -60.7 -37.6 57.7 76.0 9.8 157 156 A A H >< S+ 0 0 2 -4,-1.4 3,-1.2 -5,-0.3 4,-0.5 0.911 105.0 52.9 -62.8 -44.9 58.8 72.4 9.9 158 157 A D H >< S+ 0 0 50 -4,-3.1 3,-0.6 1,-0.3 -1,-0.2 0.849 109.7 51.1 -59.3 -33.9 55.5 71.1 8.5 159 158 A K H 3< S+ 0 0 117 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.626 107.8 53.9 -77.2 -13.7 56.0 73.6 5.7 160 159 A S T << S+ 0 0 31 -3,-1.2 -1,-0.2 -4,-0.7 -2,-0.2 0.366 86.7 161.7-104.8 6.1 59.5 72.4 4.9 161 160 A K < + 0 0 110 -3,-0.6 2,-0.1 -4,-0.5 4,-0.0 -0.454 36.3 44.5 -83.3 161.0 59.2 68.7 4.4 162 161 A P S S- 0 0 67 0, 0.0 -20,-0.1 0, 0.0 -150,-0.1 0.619 131.4 -18.7 -87.2 174.4 60.6 66.5 3.3 163 162 A N S S+ 0 0 90 1,-0.1 -20,-0.2 -2,-0.1 -2,-0.1 0.781 100.3 147.0 42.3 44.7 64.2 66.7 4.3 164 163 A G - 0 0 12 -7,-0.1 -20,-2.0 2,-0.0 2,-0.3 -0.401 50.4-148.4-106.6 179.7 64.0 70.4 5.2 165 164 A L E -d 144 0A 50 -22,-0.2 2,-0.3 -2,-0.1 -20,-0.2 -0.791 27.3-171.9-142.0 92.3 65.4 73.0 7.5 166 165 A G E -d 145 0A 5 -22,-3.0 -20,-2.3 -2,-0.3 2,-0.4 -0.689 1.3-166.9 -93.7 147.0 62.7 75.6 8.2 167 166 A V E -d 146 0A 34 -2,-0.3 2,-0.4 -22,-0.2 -20,-0.2 -0.988 22.2-177.9-137.8 140.8 63.4 78.9 10.0 168 167 A I - 0 0 2 -22,-2.2 5,-0.1 -2,-0.4 -12,-0.0 -0.906 25.5-150.6-132.9 101.3 61.4 81.7 11.6 169 168 A R >> - 0 0 83 -2,-0.4 3,-1.9 -22,-0.1 4,-0.7 -0.414 29.2-107.4 -71.5 150.4 63.8 84.3 13.1 170 169 A P G >4 S+ 0 0 44 0, 0.0 3,-0.5 0, 0.0 4,-0.4 0.810 119.7 54.3 -44.2 -38.1 62.6 86.3 16.1 171 170 A T G 34 S+ 0 0 131 1,-0.2 4,-0.3 2,-0.1 3,-0.1 0.677 105.7 47.9 -73.3 -25.1 62.2 89.3 13.8 172 171 A E G <> S+ 0 0 86 -3,-1.9 4,-1.3 1,-0.1 -1,-0.2 0.450 89.6 91.5 -98.8 2.0 59.9 87.7 11.2 173 172 A V H S+ 0 0 122 -4,-0.4 4,-1.2 1,-0.3 -1,-0.2 0.920 115.2 39.7 -50.4 -48.5 54.9 88.9 14.2 175 174 A D H > S+ 0 0 100 -4,-0.3 4,-1.0 2,-0.2 -1,-0.3 0.782 108.4 62.0 -75.9 -23.4 54.1 89.0 10.6 176 175 A F H >< S+ 0 0 45 -4,-1.3 3,-1.0 1,-0.2 -2,-0.2 0.964 105.6 47.5 -61.7 -47.9 54.3 85.2 10.2 177 176 A L H >< S+ 0 0 46 -4,-2.3 3,-1.6 1,-0.2 27,-0.3 0.824 100.5 69.7 -58.5 -36.0 51.4 84.9 12.7 178 177 A N H 3< S+ 0 0 58 -4,-1.2 27,-0.3 1,-0.3 -1,-0.2 0.838 107.0 34.4 -54.6 -38.2 49.5 87.5 10.7 179 178 A E T << S+ 0 0 117 -4,-1.0 2,-0.3 -3,-1.0 -1,-0.3 0.154 89.5 128.3-107.3 21.8 49.0 85.2 7.8 180 179 A L < - 0 0 4 -3,-1.6 24,-2.6 -4,-0.1 2,-0.4 -0.592 53.6-138.7 -81.3 130.3 48.6 82.0 9.7 181 180 A D B > -H 203 0C 54 -2,-0.3 3,-2.7 22,-0.2 4,-0.4 -0.781 13.3-135.8 -86.2 130.7 45.6 79.8 9.1 182 181 A I G > S+ 0 0 24 20,-1.2 3,-1.5 -2,-0.4 -1,-0.1 0.826 107.3 72.1 -52.2 -29.9 44.1 78.4 12.4 183 182 A D G 3 S+ 0 0 116 19,-0.6 -1,-0.3 1,-0.3 5,-0.1 0.805 92.1 53.5 -50.3 -38.7 44.0 75.4 10.2 184 183 A E G < S+ 0 0 49 -3,-2.7 -1,-0.3 2,-0.1 -2,-0.2 0.536 80.0 109.3 -82.3 -10.3 47.9 75.1 10.4 185 184 A I S X S- 0 0 32 -3,-1.5 3,-1.9 -4,-0.4 2,-0.1 -0.562 75.0-117.1 -74.4 126.6 48.2 75.2 14.2 186 185 A P T 3 S+ 0 0 43 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.374 100.0 26.4 -61.7 134.4 49.3 71.8 15.6 187 186 A G T 3 S+ 0 0 88 1,-0.2 2,-1.3 -2,-0.1 -2,-0.1 0.203 88.5 114.6 96.2 -17.2 46.6 70.4 17.9 188 187 A I < - 0 0 42 -3,-1.9 -1,-0.2 -6,-0.1 -3,-0.0 -0.758 60.7-152.2 -91.4 97.9 43.8 72.2 16.2 189 188 A G > - 0 0 39 -2,-1.3 4,-2.9 -3,-0.1 5,-0.2 -0.155 25.5-105.1 -68.2 162.0 42.0 69.2 14.8 190 189 A S H > S+ 0 0 102 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.843 119.3 56.8 -56.7 -36.4 39.9 69.1 11.7 191 190 A V H > S+ 0 0 83 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.970 110.9 40.1 -63.6 -53.7 36.8 69.0 13.8 192 191 A L H > S+ 0 0 90 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.968 118.1 51.1 -58.4 -48.2 37.6 72.2 15.7 193 192 A A H X S+ 0 0 21 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.917 108.5 50.1 -53.4 -50.2 38.8 73.8 12.4 194 193 A R H X S+ 0 0 168 -4,-3.4 4,-2.4 1,-0.2 -1,-0.2 0.896 111.2 50.4 -58.0 -39.5 35.7 72.9 10.5 195 194 A R H X S+ 0 0 154 -4,-2.2 4,-0.6 -5,-0.2 -1,-0.2 0.867 109.8 48.0 -69.7 -34.4 33.6 74.4 13.3 196 195 A L H <>S+ 0 0 39 -4,-2.3 5,-2.8 1,-0.2 3,-0.5 0.882 111.4 53.2 -70.8 -35.5 35.5 77.7 13.3 197 196 A N H ><5S+ 0 0 79 -4,-2.4 3,-3.8 -5,-0.2 -2,-0.2 0.931 99.4 58.1 -63.2 -48.7 35.2 77.7 9.5 198 197 A E H 3<5S+ 0 0 138 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.769 109.6 50.6 -52.1 -23.4 31.3 77.3 9.5 199 198 A L T 3<5S- 0 0 122 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.257 123.6-109.6 -97.6 9.6 31.6 80.5 11.7 200 199 A G T < 5S+ 0 0 50 -3,-3.8 2,-0.8 1,-0.2 -3,-0.2 0.694 75.0 136.3 71.4 18.5 33.8 82.2 9.1 201 200 A I < + 0 0 48 -5,-2.8 -1,-0.2 1,-0.2 -2,-0.2 -0.886 10.1 141.9-102.0 111.2 36.9 82.1 11.3 202 201 A Q + 0 0 114 -2,-0.8 -20,-1.2 1,-0.1 -19,-0.6 0.611 53.8 48.8-121.5 -21.6 39.9 81.0 9.1 203 202 A K B > S-H 181 0C 53 -22,-0.3 3,-2.7 -21,-0.1 -22,-0.2 -0.869 83.1-108.3-127.5 158.6 42.9 82.9 10.3 204 203 A L T 3 S+ 0 0 75 -24,-2.6 -23,-0.1 -2,-0.3 -26,-0.1 0.757 116.4 59.8 -51.2 -27.0 44.6 83.7 13.5 205 204 A R T 3 0 0 140 -25,-0.3 -1,-0.3 -27,-0.3 -24,-0.1 0.423 360.0 360.0 -85.8 2.6 43.4 87.3 13.2 206 205 A D < 0 0 112 -3,-2.7 -5,-0.1 0, 0.0 -2,-0.1 0.559 360.0 360.0 -89.9 360.0 39.7 86.4 13.2