==== 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 LYASE 26-MAR-09 3A15 . COMPND 2 MOLECULE: ALDOXIME DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS ERYTHROPOLIS; . AUTHOR H.SAWAI,H.SUGIMOTO,Y.KATO,Y.ASANO,Y.SHIRO,S.AONO . 1430 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57014.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 986 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 373 26.1 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 . 11 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.1 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 . 74 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 176 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 291 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.0 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 9 4 0 0 5 5 5 0 0 6 5 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 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 PARALLEL BRIDGES PER LADDER . 12 8 2 5 5 4 4 12 8 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 . 4 1 0 0 0 0 0 0 0 0 0 0 4 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 0 129 0, 0.0 165,-0.1 0, 0.0 166,-0.1 0.000 360.0 360.0 360.0 160.4 -27.4 11.1 78.8 2 2 A E B -a 166 0A 91 163,-0.9 165,-2.1 1,-0.1 2,-0.3 -0.341 360.0-128.6 -67.5 147.7 -24.0 12.5 79.9 3 3 A S - 0 0 26 2,-0.2 161,-0.1 163,-0.2 4,-0.1 -0.758 10.0-130.7 -93.9 146.1 -22.9 15.9 78.5 4 4 A A S S+ 0 0 13 -2,-0.3 2,-0.5 2,-0.1 140,-0.1 0.723 89.9 87.1 -59.0 -26.7 -19.5 16.5 76.8 5 5 A I S S- 0 0 2 172,-0.1 -2,-0.2 174,-0.1 5,-0.1 -0.708 90.0-115.2 -86.3 123.9 -19.2 19.5 79.1 6 6 A G >> - 0 0 14 -2,-0.5 3,-1.9 1,-0.1 4,-0.7 -0.202 24.6-115.6 -54.9 142.6 -17.6 18.7 82.5 7 7 A E G >4 S+ 0 0 172 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.871 115.6 51.5 -49.0 -45.4 -20.0 19.3 85.5 8 8 A H G 34 S+ 0 0 83 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.648 109.5 52.2 -70.2 -15.3 -17.9 22.1 87.0 9 9 A L G <4 S+ 0 0 47 -3,-1.9 -1,-0.3 130,-0.1 2,-0.2 0.422 82.3 108.3 -99.9 -5.2 -17.8 23.9 83.6 10 10 A Q << + 0 0 102 -3,-1.2 -4,-0.0 -4,-0.7 -3,-0.0 -0.560 46.7 164.0 -72.1 136.9 -21.6 23.8 83.1 11 11 A C - 0 0 54 -2,-0.2 2,-0.2 169,-0.1 -2,-0.1 -0.924 47.5 -64.4-146.1 170.4 -23.1 27.3 83.6 12 12 A P - 0 0 120 0, 0.0 2,-0.3 0, 0.0 171,-0.0 -0.447 63.0-129.0 -58.1 126.7 -26.2 29.4 82.9 13 13 A R + 0 0 91 -2,-0.2 171,-0.2 1,-0.1 3,-0.1 -0.618 37.9 172.0 -86.3 138.8 -26.5 29.5 79.1 14 14 A T S S+ 0 0 94 169,-2.5 2,-0.4 -2,-0.3 170,-0.2 0.510 79.5 51.7-109.0 -17.4 -26.9 32.6 77.0 15 15 A L S S- 0 0 20 168,-2.4 -1,-0.2 167,-0.1 2,-0.2 -0.966 79.2-147.5-118.4 139.3 -26.4 30.6 73.8 16 16 A T - 0 0 43 -2,-0.4 363,-0.1 1,-0.1 2,-0.0 -0.562 16.6-105.4-103.6 166.8 -28.3 27.4 72.9 17 17 A R - 0 0 22 2,-0.2 -1,-0.1 -2,-0.2 4,-0.1 -0.218 26.1-120.7 -75.1 172.5 -27.6 24.2 71.1 18 18 A R S S+ 0 0 16 155,-0.1 -1,-0.1 2,-0.1 156,-0.1 0.425 96.5 58.4 -96.9 -2.2 -29.0 23.5 67.6 19 19 A V S S- 0 0 1 152,-0.0 -2,-0.2 4,-0.0 152,-0.0 -0.941 90.8-109.8-121.4 150.0 -30.8 20.3 68.8 20 20 A P > - 0 0 8 0, 0.0 3,-1.8 0, 0.0 -2,-0.1 -0.274 37.9-101.2 -70.4 167.5 -33.4 20.1 71.6 21 21 A D T 3 S+ 0 0 140 1,-0.3 146,-0.0 -4,-0.1 -2,-0.0 0.627 119.4 65.8 -65.8 -13.6 -32.5 18.4 74.9 22 22 A T T 3 S+ 0 0 107 2,-0.1 -1,-0.3 0, 0.0 0, 0.0 0.505 72.5 127.0 -84.7 -6.5 -34.3 15.2 73.8 23 23 A Y < - 0 0 21 -3,-1.8 -4,-0.0 1,-0.0 145,-0.0 -0.228 40.9-166.3 -50.3 137.0 -31.8 14.6 71.0 24 24 A T - 0 0 103 144,-0.0 143,-0.1 -23,-0.0 -2,-0.1 -0.993 18.6-127.0-128.2 122.9 -30.3 11.1 71.0 25 25 A P - 0 0 16 0, 0.0 145,-0.1 0, 0.0 143,-0.1 -0.339 12.8-130.5 -70.0 154.5 -27.2 10.3 68.9 26 26 A P S S+ 0 0 102 0, 0.0 144,-0.1 0, 0.0 0, 0.0 0.560 88.2 21.8 -83.4 -9.2 -27.3 7.3 66.5 27 27 A F S S- 0 0 64 142,-0.1 2,-0.2 2,-0.0 142,-0.0 -0.978 90.5 -95.1-151.7 154.8 -24.0 5.8 67.6 28 28 A P + 0 0 54 0, 0.0 2,-0.3 0, 0.0 139,-0.1 -0.494 40.2 166.9 -78.5 141.5 -21.8 6.0 70.8 29 29 A M - 0 0 25 137,-0.3 137,-2.1 -2,-0.2 2,-0.3 -0.948 16.1-151.4-141.7 163.1 -18.9 8.4 71.3 30 30 A W B -B 146 0B 24 116,-2.6 116,-3.1 -2,-0.3 2,-0.3 -0.835 2.5-151.8-133.3 163.7 -16.9 9.5 74.4 31 31 A V - 0 0 2 133,-0.4 132,-2.6 -2,-0.3 2,-0.2 -0.929 29.0 -93.2-135.2 161.4 -14.9 12.5 75.6 32 32 A G E -O 162 0C 8 -2,-0.3 2,-0.4 130,-0.2 130,-0.2 -0.518 37.9-152.9 -70.7 142.5 -12.1 13.3 78.0 33 33 A R E +O 161 0C 59 128,-2.8 127,-2.0 -2,-0.2 128,-1.7 -0.925 20.6 162.9-115.8 141.2 -13.0 14.2 81.6 34 34 A A - 0 0 19 -2,-0.4 125,-0.1 125,-0.2 -28,-0.0 -0.966 27.0-129.8-152.7 146.3 -11.0 16.4 84.0 35 35 A D > - 0 0 54 -2,-0.3 3,-1.9 -28,-0.1 -29,-0.0 -0.118 49.2 -72.1 -86.5-168.8 -12.0 18.1 87.3 36 36 A D T 3 S+ 0 0 108 1,-0.3 103,-0.1 3,-0.0 -1,-0.1 0.564 119.9 76.0 -67.2 -9.0 -11.5 21.7 88.4 37 37 A A T 3 S+ 0 0 75 1,-0.1 2,-1.0 2,-0.1 -1,-0.3 0.761 81.4 73.9 -67.7 -29.9 -7.7 21.2 88.8 38 38 A L < + 0 0 12 -3,-1.9 3,-0.1 1,-0.2 -1,-0.1 -0.796 56.5 150.8 -88.7 101.6 -7.2 21.3 85.1 39 39 A Q - 0 0 149 -2,-1.0 100,-2.6 61,-0.4 101,-0.3 0.781 67.2 -1.5-102.7 -39.1 -7.7 25.0 84.4 40 40 A Q B -P 138 0D 43 60,-0.5 -1,-0.4 98,-0.3 62,-0.3 -0.921 66.3-155.0-158.9 127.4 -5.5 25.6 81.3 41 41 A V - 0 0 0 96,-2.1 2,-0.4 -2,-0.3 59,-0.2 -0.592 9.8-136.6-101.1 166.8 -3.3 23.2 79.3 42 42 A V E -C 99 0B 1 57,-2.2 57,-2.4 -2,-0.2 2,-0.6 -0.996 9.8-166.6-125.8 127.7 -0.3 23.7 77.1 43 43 A M E -CD 98 135B 1 92,-3.1 92,-2.4 -2,-0.4 2,-0.6 -0.957 13.0-172.1-110.5 107.8 0.2 22.0 73.8 44 44 A G E -CD 97 134B 0 53,-3.2 53,-2.5 -2,-0.6 2,-0.7 -0.898 9.0-168.2-110.5 109.7 3.8 22.5 72.6 45 45 A Y E -CD 96 133B 1 88,-2.8 88,-2.5 -2,-0.6 2,-0.5 -0.864 9.0-171.0 -98.4 113.8 4.7 21.3 69.1 46 46 A L E -CD 95 132B 5 49,-3.1 49,-3.0 -2,-0.7 2,-0.3 -0.920 9.8-163.8-113.2 118.5 8.5 21.4 68.8 47 47 A G E -CD 94 131B 1 84,-2.4 84,-1.9 -2,-0.5 2,-0.4 -0.744 22.9-167.0-114.9 150.6 9.9 20.8 65.3 48 48 A V E -CD 93 130B 1 45,-2.6 45,-3.0 -2,-0.3 2,-0.4 -0.997 20.9-167.1-127.0 125.9 13.1 19.9 63.5 49 49 A Q E +CD 92 129B 3 80,-2.9 80,-2.9 -2,-0.4 2,-0.3 -0.912 11.7 166.8-121.1 140.3 13.2 20.5 59.8 50 50 A F E -C 91 0B 3 41,-2.6 41,-3.0 -2,-0.4 78,-0.1 -0.996 23.1-162.7-151.4 154.0 15.6 19.3 57.1 51 51 A R + 0 0 133 -2,-0.3 2,-0.3 39,-0.2 -1,-0.1 0.854 69.1 58.3-101.9 -44.7 15.8 19.0 53.4 52 52 A D S > S- 0 0 60 1,-0.1 3,-2.1 39,-0.1 4,-0.3 -0.647 74.7-125.7-105.3 148.5 18.6 16.6 52.5 53 53 A E G > S+ 0 0 133 1,-0.3 3,-1.5 -2,-0.3 -1,-0.1 0.801 108.2 64.1 -60.6 -29.8 19.1 13.0 53.4 54 54 A D G 3 S+ 0 0 134 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.637 95.7 60.4 -70.3 -12.3 22.6 13.7 54.8 55 55 A Q G <> S+ 0 0 33 -3,-2.1 4,-2.5 1,-0.2 -1,-0.3 0.519 78.4 92.4 -87.1 -8.6 21.0 15.9 57.5 56 56 A R H <> S+ 0 0 63 -3,-1.5 4,-2.9 -4,-0.3 5,-0.3 0.901 82.2 51.3 -57.3 -46.6 18.9 13.0 58.9 57 57 A P H > S+ 0 0 88 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.943 114.0 44.1 -57.7 -45.5 21.5 11.9 61.5 58 58 A A H > S+ 0 0 50 -4,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.878 114.1 51.2 -62.9 -39.4 21.8 15.5 62.9 59 59 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.919 110.6 47.6 -63.9 -45.1 18.0 15.9 62.8 60 60 A L H X S+ 0 0 28 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.890 111.0 51.5 -65.7 -37.8 17.4 12.7 64.7 61 61 A Q H X S+ 0 0 82 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.929 108.6 51.5 -64.2 -43.7 20.0 13.7 67.3 62 62 A A H X S+ 0 0 6 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.901 109.4 50.2 -55.4 -44.1 18.2 17.1 67.7 63 63 A M H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.924 110.7 48.9 -61.2 -45.9 14.9 15.2 68.2 64 64 A R H X S+ 0 0 93 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.900 109.5 53.2 -60.7 -40.1 16.5 13.0 70.9 65 65 A D H X S+ 0 0 73 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.906 109.8 47.9 -60.5 -43.4 17.9 16.1 72.5 66 66 A I H X S+ 0 0 16 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.917 111.4 50.2 -63.4 -43.5 14.4 17.7 72.7 67 67 A V H X S+ 0 0 19 -4,-2.4 4,-0.6 1,-0.2 3,-0.3 0.894 108.0 52.6 -64.0 -41.5 13.0 14.5 74.1 68 68 A A H >< S+ 0 0 59 -4,-2.5 3,-1.3 1,-0.2 4,-0.3 0.888 105.0 56.5 -60.7 -38.8 15.7 14.4 76.8 69 69 A G H >< S+ 0 0 10 -4,-1.9 3,-1.2 1,-0.3 -1,-0.2 0.817 98.4 61.7 -58.4 -32.9 14.7 18.0 77.6 70 70 A F H 3< S+ 0 0 12 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.697 95.7 62.3 -66.6 -20.7 11.2 16.7 78.2 71 71 A D T << S+ 0 0 139 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.586 84.5 97.1 -80.7 -13.8 12.6 14.5 81.0 72 72 A L S X S- 0 0 63 -3,-1.2 3,-2.1 -4,-0.3 36,-0.1 -0.220 95.2 -69.4 -69.6 163.5 13.8 17.5 83.1 73 73 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.290 124.9 21.6 -55.1 142.7 11.8 18.9 86.0 74 74 A D T 3 S+ 0 0 59 1,-0.2 34,-0.3 -3,-0.1 35,-0.1 0.485 90.7 144.6 70.9 7.2 8.6 20.6 84.7 75 75 A G < - 0 0 20 -3,-2.1 -1,-0.2 1,-0.1 -5,-0.1 -0.177 59.9 -71.0 -60.5 168.6 8.7 18.7 81.5 76 76 A P - 0 0 18 0, 0.0 23,-0.2 0, 0.0 -1,-0.1 -0.169 29.7-129.6 -69.8 159.3 5.4 17.7 79.9 77 77 A A S S+ 0 0 64 21,-1.9 2,-0.3 1,-0.2 22,-0.2 0.764 91.9 9.8 -75.3 -27.4 3.0 15.0 81.3 78 78 A H E +E 98 0B 59 20,-1.3 20,-2.6 2,-0.0 2,-0.3 -0.988 67.1 174.1-150.7 149.0 2.7 13.3 77.9 79 79 A H E -E 97 0B 67 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.981 8.6-167.7-151.2 159.1 4.4 13.5 74.5 80 80 A D E -E 96 0B 21 16,-1.6 16,-2.4 -2,-0.3 2,-0.4 -0.957 16.4-133.0-143.1 163.8 4.5 11.8 71.1 81 81 A L E +E 95 0B 13 186,-0.5 186,-2.4 -2,-0.3 2,-0.3 -0.942 23.3 178.3-122.4 140.1 6.8 12.0 68.1 82 82 A T E -EF 94 266B 0 12,-2.4 12,-2.4 -2,-0.4 2,-0.3 -0.923 14.9-155.7-140.7 162.0 6.0 12.3 64.4 83 83 A H E +EF 93 265B 23 182,-2.3 182,-2.5 -2,-0.3 2,-0.3 -0.989 19.3 156.2-132.5 143.7 7.4 12.7 60.9 84 84 A H E -E 92 0B 17 8,-1.5 8,-2.5 -2,-0.3 2,-0.5 -0.974 35.3-128.3-155.9 162.0 6.1 14.1 57.6 85 85 A I E -E 91 0B 92 -2,-0.3 6,-0.2 6,-0.2 178,-0.1 -0.976 32.3-142.4-111.2 124.3 7.4 15.5 54.3 86 86 A D > - 0 0 24 4,-2.6 3,-2.1 -2,-0.5 176,-0.1 -0.122 31.1 -91.6 -82.3 178.7 5.8 18.9 53.5 87 87 A N T 3 S+ 0 0 70 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.518 125.6 57.9 -76.9 0.5 4.8 20.2 50.1 88 88 A Q T 3 S- 0 0 118 2,-0.2 -1,-0.3 250,-0.0 -2,-0.0 0.331 120.2-108.2-101.3 3.2 8.2 21.8 49.6 89 89 A G S < S+ 0 0 42 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.554 73.5 138.2 84.4 8.5 9.9 18.4 50.1 90 90 A Y - 0 0 56 -41,-0.0 -4,-2.6 1,-0.0 -1,-0.3 -0.701 50.7-129.4 -86.9 141.1 11.3 19.2 53.5 91 91 A E E -CE 50 85B 24 -41,-3.0 -41,-2.6 -2,-0.3 2,-0.4 -0.651 23.5-163.5 -86.6 144.5 11.2 16.5 56.2 92 92 A N E -CE 49 84B 2 -8,-2.5 -8,-1.5 -2,-0.3 2,-0.5 -0.978 12.0-165.3-137.5 118.2 9.8 17.5 59.6 93 93 A L E -CE 48 83B 4 -45,-3.0 -45,-2.6 -2,-0.4 2,-0.5 -0.906 16.9-169.4 -97.4 127.4 10.2 15.8 62.9 94 94 A I E -CE 47 82B 0 -12,-2.4 -12,-2.4 -2,-0.5 2,-0.6 -0.982 13.4-166.0-126.2 125.0 7.7 17.1 65.5 95 95 A V E -CE 46 81B 1 -49,-3.0 -49,-3.1 -2,-0.5 2,-0.5 -0.946 13.0-161.8-102.7 118.0 7.7 16.3 69.2 96 96 A V E -CE 45 80B 0 -16,-2.4 -16,-1.6 -2,-0.6 2,-0.4 -0.908 6.6-171.3-103.6 129.4 4.4 17.4 70.8 97 97 A G E -CE 44 79B 0 -53,-2.5 -53,-3.2 -2,-0.5 2,-0.5 -0.931 8.3-154.3-117.5 144.5 4.3 17.8 74.6 98 98 A Y E -CE 43 78B 0 -20,-2.6 -21,-1.9 -2,-0.4 -20,-1.3 -0.981 8.4-169.7-120.0 128.5 1.2 18.4 76.8 99 99 A W E -C 42 0B 2 -57,-2.4 -57,-2.2 -2,-0.5 59,-0.1 -0.900 22.9-140.6-114.3 147.7 1.3 20.1 80.1 100 100 A K S S+ 0 0 105 -2,-0.3 -60,-0.5 -59,-0.2 -61,-0.4 0.475 85.7 28.1 -87.3 -6.4 -1.6 20.3 82.6 101 101 A D S > S- 0 0 62 -62,-0.1 4,-1.2 -63,-0.1 -60,-0.1 -0.990 70.2-127.8-152.5 156.3 -0.8 23.9 83.5 102 102 A V H > S+ 0 0 51 -2,-0.3 4,-1.9 -62,-0.3 5,-0.2 0.866 103.3 57.8 -66.4 -41.8 0.7 27.1 82.1 103 103 A S H > S+ 0 0 56 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.874 102.5 54.2 -63.6 -36.2 3.1 27.8 84.8 104 104 A S H > S+ 0 0 11 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.929 108.3 48.3 -65.6 -44.3 4.9 24.5 84.5 105 105 A Q H X S+ 0 0 24 -4,-1.2 4,-2.8 1,-0.2 -1,-0.2 0.882 112.4 50.4 -63.0 -36.2 5.6 25.0 80.8 106 106 A H H X S+ 0 0 113 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.930 110.4 48.5 -65.7 -45.7 6.9 28.5 81.5 107 107 A R H X S+ 0 0 111 -4,-2.7 4,-0.9 1,-0.2 -2,-0.2 0.925 113.9 48.7 -56.4 -44.9 9.2 27.2 84.3 108 108 A W H >< S+ 0 0 3 -4,-2.6 3,-0.8 -34,-0.3 6,-0.3 0.941 111.0 47.6 -61.4 -51.4 10.4 24.6 81.9 109 109 A S H 3< S+ 0 0 22 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.838 115.9 44.2 -63.1 -34.5 11.0 26.9 78.9 110 110 A T H 3< S+ 0 0 81 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.555 86.5 113.3 -87.2 -10.6 13.0 29.4 81.0 111 111 A S S XX S- 0 0 37 -4,-0.9 4,-2.7 -3,-0.8 3,-1.1 -0.419 80.0-113.4 -65.6 141.1 15.0 26.8 82.9 112 112 A T H 3> S+ 0 0 112 1,-0.3 4,-2.3 2,-0.2 5,-0.3 0.821 111.2 50.4 -49.8 -48.9 18.7 27.1 81.9 113 113 A P H 3> S+ 0 0 73 0, 0.0 4,-0.8 0, 0.0 -1,-0.3 0.856 120.0 37.9 -61.7 -29.7 19.2 23.8 80.0 114 114 A I H <> S+ 0 0 11 -3,-1.1 4,-2.1 -6,-0.3 -2,-0.2 0.934 119.0 44.3 -83.7 -51.0 16.1 24.5 77.9 115 115 A A H X S+ 0 0 15 -4,-2.7 4,-2.1 -7,-0.3 -3,-0.2 0.874 111.5 54.4 -61.3 -39.5 16.4 28.2 77.3 116 116 A S H X S+ 0 0 66 -4,-2.3 4,-0.7 -5,-0.3 -1,-0.2 0.885 109.5 47.8 -65.7 -38.4 20.2 28.0 76.6 117 117 A W H < S+ 0 0 55 -4,-0.8 3,-0.5 -5,-0.3 6,-0.2 0.925 114.4 44.8 -65.5 -46.1 19.6 25.4 73.9 118 118 A W H < S+ 0 0 16 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.804 117.9 43.5 -70.3 -31.7 16.7 27.4 72.2 119 119 A E H < S+ 0 0 136 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.510 89.0 121.6 -92.3 -5.0 18.6 30.7 72.3 120 120 A S >< - 0 0 18 -4,-0.7 3,-1.1 -3,-0.5 4,-0.3 -0.219 67.4-134.3 -63.2 144.7 22.0 29.3 71.2 121 121 A E T >> S+ 0 0 144 1,-0.2 3,-1.4 2,-0.2 4,-1.0 0.737 103.5 76.0 -65.2 -24.0 23.8 30.6 68.2 122 122 A D H 3> S+ 0 0 83 1,-0.3 4,-1.6 2,-0.2 3,-0.3 0.813 82.7 65.3 -54.4 -34.4 24.3 26.8 67.4 123 123 A R H <4 S+ 0 0 14 -3,-1.1 -1,-0.3 1,-0.2 4,-0.2 0.793 103.7 46.8 -60.4 -27.4 20.6 26.8 66.3 124 124 A L H <4 S+ 0 0 77 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.733 116.1 42.7 -85.7 -24.6 21.6 29.1 63.4 125 125 A S H < S+ 0 0 91 -4,-1.0 -2,-0.2 -3,-0.3 -1,-0.2 0.507 90.5 84.0-101.6 -7.7 24.7 27.1 62.4 126 126 A D S < S- 0 0 68 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.1 0.776 89.4-134.5 -62.4 -29.3 23.2 23.6 62.7 127 127 A G S S+ 0 0 49 1,-0.4 2,-0.2 -4,-0.2 -1,-0.1 0.279 70.4 113.4 86.4 -10.2 21.8 23.9 59.1 128 128 A L - 0 0 4 -5,-0.1 -1,-0.4 -78,-0.1 2,-0.3 -0.553 68.9-123.3 -89.0 154.2 18.5 22.5 60.5 129 129 A G E -D 49 0B 3 -80,-2.9 -80,-2.9 -2,-0.2 2,-0.3 -0.766 29.7-170.9 -90.0 144.8 15.2 24.3 60.8 130 130 A F E +DG 48 335B 1 205,-2.4 205,-2.9 -2,-0.3 2,-0.3 -0.992 6.0 176.1-132.7 148.2 13.7 24.5 64.3 131 131 A F E -DG 47 334B 2 -84,-1.9 -84,-2.4 -2,-0.3 2,-0.4 -0.987 20.2-158.9-148.8 159.9 10.3 25.6 65.5 132 132 A R E +DG 46 333B 18 201,-2.3 201,-2.9 -2,-0.3 2,-0.5 -0.972 8.7 178.4-136.6 121.6 8.1 26.0 68.5 133 133 A E E +DG 45 332B 0 -88,-2.5 -88,-2.8 -2,-0.4 2,-0.5 -0.950 17.6 173.9-123.5 101.5 4.3 26.3 68.1 134 134 A I E +DG 44 331B 11 197,-2.8 197,-1.9 -2,-0.5 2,-0.3 -0.954 4.3 173.9-123.9 120.2 3.0 26.5 71.7 135 135 A V E -DG 43 330B 1 -92,-2.4 -92,-3.1 -2,-0.5 195,-0.2 -0.936 16.0-158.8-131.9 150.5 -0.6 27.2 72.4 136 136 A A - 0 0 8 193,-2.2 190,-0.2 -2,-0.3 2,-0.2 -0.731 9.1-174.1-138.6 83.8 -2.6 27.2 75.7 137 137 A P - 0 0 0 0, 0.0 -96,-2.1 0, 0.0 188,-0.1 -0.554 25.8-123.7 -78.3 140.3 -6.4 26.8 75.7 138 138 A R B > -P 40 0D 67 -98,-0.3 3,-2.1 -2,-0.2 -98,-0.3 -0.323 36.4 -96.9 -68.2 166.6 -8.3 27.1 79.0 139 139 A A G > S+ 0 0 14 -100,-2.6 3,-0.9 1,-0.3 -99,-0.1 0.839 127.9 52.3 -56.2 -34.8 -10.5 24.1 80.0 140 140 A E G 3 S+ 0 0 67 -101,-0.3 41,-2.4 1,-0.2 -1,-0.3 0.544 102.2 64.1 -75.9 -8.5 -13.5 25.9 78.5 141 141 A Q G < S+ 0 0 2 -3,-2.1 183,-2.7 39,-0.1 2,-0.3 0.158 96.6 55.1-109.0 14.5 -11.7 26.5 75.2 142 142 A F E < - H 0 323B 12 -3,-0.9 2,-0.3 181,-0.2 181,-0.2 -0.990 54.5-168.0-143.9 158.5 -11.1 22.9 74.0 143 143 A E E - H 0 322B 6 179,-2.4 179,-2.4 -2,-0.3 2,-0.3 -0.965 5.7-158.2-137.1 155.7 -13.2 19.7 73.2 144 144 A T E - H 0 321B 6 -2,-0.3 2,-0.3 177,-0.2 177,-0.2 -0.919 4.5-170.3-130.4 159.0 -12.4 16.1 72.6 145 145 A L E - H 0 320B 20 175,-2.3 175,-2.5 -2,-0.3 2,-0.4 -0.905 8.0-176.4-151.8 121.5 -14.2 13.3 70.9 146 146 A Y E -BH 30 319B 0 -116,-3.1 -116,-2.6 -2,-0.3 173,-0.2 -0.967 25.2-155.5-123.4 135.0 -13.1 9.6 70.9 147 147 A A S S+ 0 0 40 171,-2.4 2,-0.3 -2,-0.4 172,-0.1 -0.109 85.9 49.9 -92.0 32.3 -14.6 6.6 69.2 148 148 A F S S- 0 0 12 -118,-0.1 -118,-0.2 169,-0.1 -2,-0.1 -0.953 74.0-136.0-162.7 167.1 -13.0 4.4 71.9 149 149 A Q S S+ 0 0 16 -2,-0.3 2,-0.3 717,-0.1 717,-0.2 0.047 72.0 66.2-127.0 24.3 -12.9 4.3 75.7 150 150 A E S S+ 0 0 37 1,-0.1 717,-0.0 716,-0.1 11,-0.0 -0.996 89.9 7.8-149.5 151.3 -9.2 3.6 76.6 151 151 A D S S- 0 0 93 -2,-0.3 -1,-0.1 1,-0.2 6,-0.1 0.914 74.0-147.3 47.5 59.8 -5.6 4.9 76.5 152 152 A L - 0 0 22 4,-0.2 -1,-0.2 -3,-0.1 2,-0.1 -0.319 8.8-148.3 -62.2 128.8 -6.5 8.4 75.2 153 153 A P > + 0 0 21 0, 0.0 3,-1.1 0, 0.0 4,-0.3 -0.378 59.5 9.6 -85.6 173.8 -3.8 10.0 72.9 154 154 A G G > S- 0 0 0 1,-0.2 3,-1.8 2,-0.2 4,-0.3 -0.198 133.6 -9.0 58.0-143.3 -3.0 13.7 72.7 155 155 A V G > S+ 0 0 0 1,-0.3 3,-1.8 2,-0.2 4,-0.5 0.795 128.5 69.1 -60.7 -29.1 -4.6 16.0 75.2 156 156 A G G X S+ 0 0 5 -3,-1.1 3,-1.0 1,-0.3 -1,-0.3 0.806 86.8 68.7 -56.9 -28.6 -6.8 13.2 76.5 157 157 A A G < S+ 0 0 41 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.722 102.6 44.3 -64.5 -22.0 -3.6 11.6 77.9 158 158 A V G < S+ 0 0 2 -3,-1.8 -1,-0.2 -4,-0.3 -2,-0.2 0.431 97.1 89.7-105.7 0.5 -3.4 14.4 80.5 159 159 A M S < S- 0 0 29 -3,-1.0 -125,-0.2 -4,-0.5 3,-0.1 -0.248 87.6-108.3 -82.5-179.6 -7.0 14.5 81.5 160 160 A D S S- 0 0 74 -127,-2.0 2,-0.3 1,-0.2 -126,-0.2 0.794 74.4 -53.5 -85.4 -32.0 -8.4 12.4 84.4 161 161 A G E -O 33 0C 11 -128,-1.7 -128,-2.8 -5,-0.0 2,-0.3 -0.949 62.5 -61.7-179.5-161.0 -10.4 9.8 82.5 162 162 A I E -O 32 0C 26 -2,-0.3 -130,-0.2 -130,-0.2 -13,-0.1 -0.863 39.3-129.7-117.0 145.0 -13.1 9.0 80.0 163 163 A S - 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