==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 11-JAN-09 3FSR . COMPND 2 MOLECULE: NADP-DEPENDENT ALCOHOL DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOANAEROBACTER BROCKII, . AUTHOR F.FROLOW,H.GREENBLATT,E.GOIHBERG,Y.BURSTEIN . 1408 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1020 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 140 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 184 13.1 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.1 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 . 109 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 170 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 284 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 44 3.1 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 12 0 0 2 7 6 5 4 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 12 8 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 . 14 12 4 6 0 4 2 2 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 . 2 0 4 0 0 4 0 0 0 0 2 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 30 0, 0.0 16,-1.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 160.0 74.7 18.5 32.1 2 2 A K E +A 16 0A 76 14,-0.2 120,-2.1 12,-0.0 121,-0.3 -0.529 360.0 164.7 -75.3 140.3 74.8 17.5 28.4 3 3 A G E -AB 15 121A 1 12,-1.3 12,-2.7 118,-0.2 2,-0.6 -0.868 34.7-135.1-158.9 127.9 71.6 16.5 26.7 4 4 A F E +A 14 0A 0 116,-2.6 53,-2.4 -2,-0.3 2,-0.3 -0.708 43.9 176.1 -81.9 121.3 70.6 16.1 23.1 5 5 A A E -AC 13 56A 0 8,-3.1 8,-2.6 -2,-0.6 2,-1.1 -0.886 44.5-110.3-134.9 156.1 67.2 17.8 22.7 6 6 A M E -AC 12 55A 1 49,-1.8 49,-1.6 -2,-0.3 48,-0.5 -0.764 31.6-172.1 -78.5 98.9 64.4 18.9 20.4 7 7 A L E - 0 0 39 -2,-1.1 47,-0.8 4,-0.7 2,-0.3 0.901 67.2 -34.8 -60.1 -46.8 64.9 22.7 20.5 8 8 A S E > S-A 11 0A 40 3,-1.5 3,-2.6 45,-0.2 -1,-0.3 -0.936 93.3 -52.6-164.2 167.5 61.7 23.2 18.6 9 9 A I T 3 S+ 0 0 78 43,-0.4 36,-0.2 -2,-0.3 35,-0.1 -0.278 131.0 12.5 -49.1 122.7 59.8 21.4 15.9 10 10 A G T 3 S+ 0 0 42 34,-1.9 2,-0.4 1,-0.1 -1,-0.3 0.175 114.3 87.2 92.7 -19.5 62.4 20.9 13.1 11 11 A K E < +A 8 0A 139 -3,-2.6 -3,-1.5 33,-0.2 -4,-0.7 -0.953 47.7 172.9-117.5 136.2 65.4 21.9 15.2 12 12 A V E +A 6 0A 29 -2,-0.4 2,-0.3 -6,-0.3 -6,-0.2 -0.962 12.7 140.8-134.2 152.4 67.5 19.6 17.3 13 13 A G E -A 5 0A 12 -8,-2.6 -8,-3.1 -2,-0.3 2,-0.6 -0.982 52.5 -75.8-177.7 169.3 70.7 20.2 19.2 14 14 A W E +A 4 0A 76 -2,-0.3 -10,-0.2 -10,-0.2 2,-0.2 -0.729 52.8 172.8 -83.7 118.8 72.9 19.7 22.3 15 15 A I E -A 3 0A 27 -12,-2.7 -12,-1.3 -2,-0.6 2,-0.4 -0.431 27.5-118.5-109.5-173.2 71.7 21.8 25.1 16 16 A E E +A 2 0A 159 -14,-0.2 2,-0.3 -2,-0.2 -14,-0.2 -0.997 32.9 169.2-131.4 140.2 72.6 22.1 28.8 17 17 A K - 0 0 57 -16,-1.6 2,-0.3 -2,-0.4 0, 0.0 -0.900 41.5 -84.1-140.3 168.1 70.3 21.5 31.7 18 18 A E - 0 0 178 -2,-0.3 3,-0.1 1,-0.1 -2,-0.0 -0.579 51.6-108.1 -69.8 132.8 70.3 21.1 35.5 19 19 A K - 0 0 94 -2,-0.3 -1,-0.1 1,-0.1 105,-0.1 -0.535 45.7-118.2 -58.2 125.6 71.1 17.6 36.5 20 20 A P - 0 0 34 0, 0.0 -1,-0.1 0, 0.0 104,-0.1 -0.203 22.8-140.4 -72.1 161.8 67.7 16.3 37.8 21 21 A A - 0 0 75 -3,-0.1 2,-0.3 104,-0.0 6,-0.1 -0.945 16.2-114.9-125.6 146.8 67.1 15.2 41.4 22 22 A P - 0 0 25 0, 0.0 6,-0.1 0, 0.0 46,-0.1 -0.621 16.7-140.2 -85.2 133.1 65.1 12.3 42.7 23 23 A G > - 0 0 24 -2,-0.3 3,-1.9 4,-0.1 46,-0.3 -0.217 51.1 -79.1 -66.9 175.0 62.0 12.6 44.8 24 24 A P T 3 S+ 0 0 69 0, 0.0 47,-2.3 0, 0.0 48,-0.7 0.763 133.8 34.8 -55.8 -29.2 61.6 10.1 47.7 25 25 A F T 3 S+ 0 0 52 46,-0.2 104,-2.4 45,-0.1 105,-0.4 0.365 105.5 92.4-105.9 3.3 60.4 7.3 45.3 26 26 A D < - 0 0 30 -3,-1.9 43,-2.5 102,-0.3 2,-0.3 -0.365 56.2-150.0 -96.4 170.2 62.5 8.3 42.3 27 27 A A E -DE 68 126B 0 99,-2.0 99,-2.8 41,-0.2 2,-0.5 -0.986 9.9-140.1-135.5 148.2 65.9 7.3 40.9 28 28 A I E -DE 67 125B 0 39,-2.7 38,-2.7 -2,-0.3 39,-1.7 -0.932 27.6-170.4-103.3 134.0 68.5 9.1 38.9 29 29 A V E -DE 65 124B 0 95,-2.6 95,-2.1 -2,-0.5 36,-0.2 -0.958 18.5-146.7-125.9 142.1 70.1 6.9 36.2 30 30 A R E -D 64 0B 70 34,-2.9 34,-3.0 -2,-0.4 2,-0.2 -0.901 33.1-113.4-101.8 139.4 73.1 7.3 33.9 31 31 A P E -D 63 0B 3 0, 0.0 32,-0.3 0, 0.0 3,-0.1 -0.479 29.0-180.0 -74.9 136.3 72.8 5.6 30.5 32 32 A L E S- 0 0 12 30,-2.8 319,-2.7 1,-0.4 2,-0.3 0.751 80.1 -1.4 -95.0 -35.5 75.1 2.7 29.6 33 33 A A E -DF 62 350B 0 29,-1.7 29,-1.9 317,-0.2 -1,-0.4 -0.986 69.0-176.5-152.5 148.6 73.5 2.3 26.1 34 34 A V E -DF 61 349B 1 315,-2.2 315,-2.9 -2,-0.3 27,-0.2 -0.914 8.9-154.3-142.2 165.4 70.7 4.1 24.3 35 35 A A E -D 60 0B 0 25,-1.5 25,-0.6 -2,-0.3 24,-0.4 -0.992 15.4-129.6-142.9 146.0 68.8 3.9 21.0 36 36 A P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 298,-0.0 -0.664 23.8-150.5 -88.9 151.5 66.8 6.4 18.8 37 37 A C >> - 0 0 9 -2,-0.3 3,-0.6 1,-0.1 4,-0.6 -0.841 26.6-121.4-120.3 156.2 63.3 5.6 17.6 38 38 A T H >> S+ 0 0 68 -2,-0.3 4,-2.6 1,-0.2 3,-0.6 0.776 113.5 68.3 -65.1 -21.6 61.3 6.6 14.5 39 39 A S H 3> S+ 0 0 12 1,-0.3 4,-1.0 2,-0.2 -1,-0.2 0.867 90.2 58.2 -64.4 -37.5 58.9 8.0 17.1 40 40 A D H <> S+ 0 0 0 -3,-0.6 4,-1.1 2,-0.2 -1,-0.3 0.778 111.4 45.6 -59.9 -25.0 61.5 10.6 18.0 41 41 A I H + 0 0 17 -4,-0.4 3,-1.6 -6,-0.3 -4,-0.3 0.820 37.3 166.3 39.1 46.4 55.0 17.3 15.3 48 48 A A T 3 S+ 0 0 4 -6,-2.5 -5,-0.2 1,-0.3 -1,-0.1 0.667 78.4 34.3 -63.8 -13.6 52.7 14.2 15.4 49 49 A I T 3 S- 0 0 44 1,-0.4 -1,-0.3 -6,-0.2 -2,-0.1 -0.294 123.0 -89.4-137.2 46.9 52.2 14.9 19.1 50 50 A G < - 0 0 41 -3,-1.6 -1,-0.4 -4,-0.1 -4,-0.1 0.147 58.7 -48.4 72.0 173.6 52.2 18.7 19.3 51 51 A E + 0 0 103 -3,-0.1 2,-0.3 -4,-0.1 -7,-0.1 -0.325 49.6 178.3 -81.7 159.7 55.0 21.3 19.8 52 52 A R - 0 0 56 -8,-0.1 -43,-0.4 -2,-0.1 2,-0.4 -0.935 18.2-142.0-150.0 168.7 57.7 21.3 22.4 53 53 A H S S- 0 0 143 -2,-0.3 -46,-0.2 -45,-0.1 -45,-0.2 -0.971 75.7 -15.2-142.2 125.5 60.7 23.4 23.4 54 54 A N S S+ 0 0 49 -47,-0.8 2,-0.7 -48,-0.5 -47,-0.2 0.900 78.0 160.9 50.7 54.5 64.0 22.1 24.7 55 55 A M E -C 6 0A 18 -49,-1.6 -49,-1.8 58,-0.1 -1,-0.2 -0.887 42.1-125.4-109.3 104.1 62.9 18.5 25.5 56 56 A I E -C 5 0A 2 -2,-0.7 62,-2.3 -51,-0.3 -51,-0.3 -0.181 36.9-135.4 -44.1 132.5 65.8 16.1 25.8 57 57 A L + 0 0 0 -53,-2.4 63,-2.3 63,-0.2 -53,-0.2 -0.343 52.1 63.6 -95.5 172.3 65.0 13.2 23.4 58 58 A G - 0 0 0 60,-0.2 61,-2.5 61,-0.2 62,-0.3 0.467 35.2-164.1 91.1 136.1 65.1 9.4 23.5 59 59 A H + 0 0 6 -24,-0.4 2,-0.5 59,-0.2 53,-0.1 0.112 62.1 90.7-139.3 22.2 63.3 6.8 25.5 60 60 A E E +D 35 0B 0 -25,-0.6 -25,-1.5 25,-0.1 2,-0.3 -0.935 53.2 138.6-123.2 110.7 65.2 3.6 25.1 61 61 A A E -DG 34 83B 0 22,-0.7 22,-2.0 -2,-0.5 2,-0.4 -0.996 41.0-159.4-151.3 140.9 68.0 3.0 27.6 62 62 A V E +DG 33 82B 0 -29,-1.9 -30,-2.8 -2,-0.3 -29,-1.7 -0.929 42.1 162.1-104.5 147.6 69.7 0.5 29.8 63 63 A G E -DG 31 81B 1 18,-2.8 18,-3.2 -2,-0.4 2,-0.5 -0.876 41.9-102.1-152.2-179.1 71.6 2.3 32.6 64 64 A E E -DG 30 80B 55 -34,-3.0 -34,-2.9 -2,-0.3 2,-0.3 -0.976 37.2-123.6-115.8 129.0 73.3 2.4 36.0 65 65 A V E +D 29 0B 1 14,-2.7 13,-3.8 -2,-0.5 -36,-0.3 -0.564 32.0 173.2 -71.0 129.9 71.4 3.8 38.9 66 66 A V E + 0 0 42 -38,-2.7 2,-0.3 1,-0.4 -37,-0.2 0.580 63.7 10.7-111.7 -18.5 73.4 6.6 40.4 67 67 A E E -D 28 0B 81 -39,-1.7 -39,-2.7 9,-0.1 -1,-0.4 -0.984 57.0-172.2-160.4 147.8 71.0 7.9 43.0 68 68 A V E -D 27 0B 39 -2,-0.3 -41,-0.2 -41,-0.3 -43,-0.1 -0.980 28.9-109.7-140.5 153.8 67.7 7.0 44.7 69 69 A G > - 0 0 11 -43,-2.5 3,-1.2 -46,-0.3 -46,-0.1 -0.237 42.1 -98.3 -75.2 172.9 65.3 8.7 47.0 70 70 A S T 3 S+ 0 0 95 1,-0.3 -45,-0.1 -2,-0.0 -1,-0.1 0.607 120.1 54.7 -73.3 -15.1 64.9 7.6 50.6 71 71 A E T 3 S+ 0 0 78 -47,-2.3 2,-0.4 -48,-0.1 -1,-0.3 0.518 78.2 111.6 -96.3 -7.1 61.8 5.5 50.0 72 72 A V < + 0 0 16 -3,-1.2 -46,-0.1 -48,-0.7 -47,-0.1 -0.551 37.6 171.5 -72.2 123.3 63.3 3.4 47.2 73 73 A K + 0 0 142 -2,-0.4 -1,-0.2 -48,-0.1 -48,-0.0 0.711 65.2 43.3-106.9 -25.0 63.7 -0.2 48.5 74 74 A D S S+ 0 0 75 1,-0.0 2,-0.3 2,-0.0 -1,-0.1 0.528 106.1 52.0-107.7 -7.7 64.8 -2.4 45.6 75 75 A F + 0 0 6 4,-0.0 55,-0.1 60,-0.0 54,-0.0 -0.957 55.6 177.0-131.2 149.2 67.4 -0.4 43.7 76 76 A K > - 0 0 135 -2,-0.3 3,-2.0 -11,-0.1 -11,-0.3 -0.942 47.3 -65.9-142.8 163.9 70.6 1.3 44.8 77 77 A P T 3 S+ 0 0 77 0, 0.0 -11,-0.3 0, 0.0 3,-0.1 -0.274 120.0 32.0 -52.2 131.9 73.5 3.2 43.2 78 78 A G T 3 S+ 0 0 40 -13,-3.8 2,-0.2 1,-0.4 -12,-0.1 0.142 82.5 131.6 105.7 -18.0 75.4 0.8 40.9 79 79 A D < - 0 0 28 -3,-2.0 -14,-2.7 -14,-0.2 2,-0.5 -0.501 55.4-133.5 -67.7 130.7 72.6 -1.4 39.9 80 80 A R E -G 64 0B 88 -2,-0.2 56,-2.5 -16,-0.2 2,-0.3 -0.763 34.7-174.0 -82.4 131.5 72.4 -2.0 36.2 81 81 A V E -GH 63 135B 0 -18,-3.2 -18,-2.8 -2,-0.5 2,-0.5 -0.949 32.9-135.8-134.5 145.9 68.8 -1.5 35.0 82 82 A V E -GH 62 134B 0 52,-2.4 52,-1.5 -2,-0.3 -20,-0.2 -0.894 29.1-151.9 -89.0 125.1 66.6 -1.9 32.0 83 83 A V E -G 61 0B 1 -22,-2.0 -22,-0.7 -2,-0.5 50,-0.1 -0.908 11.3-132.8-105.4 113.3 64.4 1.2 31.9 84 84 A P - 0 0 0 0, 0.0 66,-0.1 0, 0.0 213,-0.1 -0.283 11.9-130.6 -59.9 149.2 61.0 0.7 30.3 85 85 A A S S+ 0 0 0 64,-2.0 2,-0.6 211,-0.2 26,-0.5 0.846 100.4 60.0 -70.5 -33.8 60.1 3.4 27.7 86 86 A I B +J 110 0C 5 63,-0.4 212,-1.6 210,-0.2 24,-0.2 -0.863 64.1 173.0 -94.7 116.6 56.8 3.7 29.5 87 87 A T - 0 0 0 22,-1.3 40,-0.2 -2,-0.6 45,-0.1 -0.731 18.6-167.4-124.7 81.8 57.2 4.7 33.1 88 88 A P - 0 0 0 0, 0.0 2,-0.8 0, 0.0 21,-0.1 -0.148 31.4-110.5 -74.1 160.9 53.7 5.4 34.4 89 89 A D - 0 0 74 14,-0.2 6,-0.2 11,-0.2 3,-0.1 -0.854 34.3-156.3 -80.4 115.1 52.5 7.0 37.6 90 90 A W S S+ 0 0 12 -2,-0.8 2,-0.9 1,-0.2 -1,-0.1 0.578 73.3 76.4 -80.6 -7.4 51.2 3.9 39.2 91 91 A R S S+ 0 0 75 4,-0.1 2,-0.3 1059,-0.0 -1,-0.2 -0.578 74.7 99.9-105.0 73.3 48.7 5.6 41.5 92 92 A T S > S- 0 0 23 -2,-0.9 4,-1.6 1,-0.1 3,-0.2 -0.964 79.4-108.0-146.8 164.7 45.8 6.6 39.2 93 93 A S H > S+ 0 0 44 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.919 116.6 59.4 -58.4 -46.4 42.3 5.5 38.0 94 94 A E H 4>S+ 0 0 35 1,-0.3 5,-2.8 2,-0.2 -1,-0.2 0.908 105.2 50.7 -50.4 -41.7 43.6 4.5 34.6 95 95 A V H >45S+ 0 0 15 1,-0.2 3,-1.2 3,-0.2 -1,-0.3 0.888 108.5 50.6 -65.7 -37.7 45.9 2.0 36.5 96 96 A Q H 3<5S+ 0 0 35 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.834 107.4 55.0 -67.0 -29.3 42.8 0.8 38.4 97 97 A R T 3<5S- 0 0 39 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.432 123.4-107.6 -78.0 0.0 41.1 0.4 35.0 98 98 A G T < 5S+ 0 0 57 -3,-1.2 -3,-0.2 -5,-0.2 3,-0.1 0.729 90.9 107.7 77.8 24.3 44.0 -1.8 33.9 99 99 A Y > < + 0 0 63 -5,-2.8 3,-2.2 -6,-0.2 -4,-0.2 -0.509 27.8 161.8-132.2 69.3 45.6 0.7 31.5 100 100 A H G > S+ 0 0 28 1,-0.3 3,-2.2 -5,-0.2 -11,-0.2 0.794 71.7 72.7 -53.7 -31.0 48.8 2.0 33.0 101 101 A Q G 3 S+ 0 0 9 1,-0.3 8,-2.7 193,-0.1 9,-0.5 0.779 103.5 41.1 -54.7 -27.2 49.9 3.2 29.5 102 102 A H G X S+ 0 0 0 -3,-2.2 3,-2.5 6,-0.2 2,-0.4 0.067 79.2 148.2-113.9 24.1 47.3 5.9 29.9 103 103 A S T < S+ 0 0 1 -3,-2.2 -14,-0.2 1,-0.3 -3,-0.1 -0.434 80.1 8.0 -60.4 113.7 47.9 6.8 33.5 104 104 A G T 3 S- 0 0 58 -2,-0.4 -1,-0.3 -16,-0.1 2,-0.2 0.504 138.4 -32.7 91.8 3.7 47.2 10.5 33.8 105 105 A G S X S- 0 0 25 -3,-2.5 3,-2.4 859,-0.0 4,-0.4 -0.674 99.1 -26.2 134.3 167.9 45.7 10.7 30.3 106 106 A M T 3 S- 0 0 73 1,-0.3 -4,-0.1 -2,-0.2 886,-0.1 -0.295 129.8 -10.3 -55.4 121.9 46.0 9.4 26.8 107 107 A L T > S+ 0 0 8 884,-0.2 3,-1.9 1,-0.1 -1,-0.3 0.495 96.8 130.7 68.5 6.5 49.5 8.1 26.2 108 108 A A T < + 0 0 20 -3,-2.4 -6,-0.2 1,-0.3 -2,-0.1 0.697 55.6 71.7 -70.6 -19.5 50.6 9.7 29.5 109 109 A G T 3 S+ 0 0 0 -8,-2.7 -22,-1.3 -4,-0.4 2,-0.9 0.701 85.4 77.2 -64.9 -19.2 52.3 6.5 30.7 110 110 A W B < +J 86 0C 13 -3,-1.9 -24,-0.2 -9,-0.5 -1,-0.1 -0.827 57.3 152.3 -95.4 105.5 54.9 7.3 28.1 111 111 A K >>> + 0 0 27 -2,-0.9 3,-3.2 -26,-0.5 4,-2.8 0.897 33.9 95.0-100.6 -57.2 56.9 10.1 29.7 112 112 A F B 345S-k 116 0D 1 -27,-0.5 6,-0.2 1,-0.3 5,-0.2 -0.159 114.4 -12.9 -46.2 117.8 60.5 10.1 28.3 113 113 A S T 345S+ 0 0 1 3,-3.2 -1,-0.3 -57,-0.3 -55,-0.1 0.602 130.4 74.8 58.5 14.6 60.6 12.6 25.4 114 114 A N T <45S- 0 0 9 -3,-3.2 -2,-0.2 2,-0.3 -3,-0.2 0.651 127.3 -15.5-106.3 -47.9 56.8 12.8 25.4 115 115 A V T <5S+ 0 0 87 -4,-2.8 2,-0.3 1,-0.2 -3,-0.2 0.249 132.3 38.9-144.5 6.5 56.3 14.9 28.5 116 116 A K B > S- 0 0 17 -2,-0.2 4,-1.3 3,-0.1 3,-0.7 0.968 70.9-164.0 56.1 75.5 59.0 5.5 41.0 129 129 A A H >> S+ 0 0 0 -104,-2.4 4,-1.2 -3,-0.3 3,-0.5 0.887 83.3 53.2 -56.8 -49.6 62.1 3.3 40.9 130 130 A D H 34 S+ 0 0 19 -105,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.778 117.2 38.8 -60.3 -28.1 60.7 0.2 42.6 131 131 A M H <4 S+ 0 0 5 -3,-0.7 168,-2.7 1,-0.1 169,-0.3 0.642 124.8 35.4 -94.2 -17.1 57.7 0.1 40.2 132 132 A N H << S+ 0 0 0 -4,-1.3 2,-0.3 -3,-0.5 166,-0.2 0.216 98.8 76.9-130.6 11.2 59.5 1.1 37.0 133 133 A L < - 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0 0 85 -2,-0.2 4,-2.8 1,-0.1 5,-0.2 -0.344 52.2-127.0 -67.2 140.3 49.9 -5.0 -4.3 223 223 A I H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.889 106.7 49.9 -52.7 -48.5 50.0 -6.6 -0.9 224 224 A V H > S+ 0 0 18 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.957 112.5 46.7 -61.0 -49.2 46.3 -7.5 -0.7 225 225 A D H > S+ 0 0 103 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.927 114.0 50.1 -53.6 -49.3 46.4 -9.2 -4.1 226 226 A Q H X S+ 0 0 33 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.871 113.5 44.6 -58.2 -41.2 49.6 -11.0 -3.1 227 227 A V H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 8,-0.2 0.936 112.4 49.6 -73.9 -44.0 48.1 -12.2 0.2 228 228 A M H <>S+ 0 0 50 -4,-3.3 5,-2.7 -5,-0.2 6,-0.4 0.930 112.4 50.4 -58.6 -42.8 44.8 -13.3 -1.2 229 229 A K H ><5S+ 0 0 159 -4,-2.7 3,-1.6 -5,-0.3 -2,-0.2 0.952 109.9 49.0 -58.1 -51.9 46.8 -15.2 -3.8 230 230 A L H 3<5S+ 0 0 48 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.803 117.9 41.4 -55.1 -33.9 49.0 -16.8 -1.1 231 231 A T T ><5S- 0 0 5 -4,-2.2 3,-2.0 -5,-0.1 -1,-0.3 0.136 111.8-115.8-106.6 19.3 45.9 -17.8 0.9 232 232 A N T < 5S- 0 0 137 -3,-1.6 -3,-0.2 1,-0.3 -4,-0.1 0.900 76.1 -50.5 47.7 51.5 43.7 -18.9 -2.1 233 233 A G T 3 - 0 0 30 -2,-0.2 3,-2.2 23,-0.1 4,-0.3 -0.110 61.4 -82.3 -90.9-174.1 51.3 4.7 6.3 246 246 A S T >> S+ 0 0 43 1,-0.3 3,-1.2 2,-0.2 4,-0.6 0.710 118.5 73.0 -65.2 -20.3 47.6 5.0 7.0 247 247 A E H 3> S+ 0 0 102 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.714 79.6 77.1 -66.6 -16.7 46.7 3.1 3.9 248 248 A T H <> S+ 0 0 0 -3,-2.2 4,-3.0 1,-0.2 -1,-0.2 0.828 84.1 63.2 -64.7 -27.0 47.9 -0.0 5.8 249 249 A L H <> S+ 0 0 0 -3,-1.2 4,-2.6 -4,-0.3 -1,-0.2 0.978 104.6 45.4 -57.9 -53.4 44.6 -0.0 7.8 250 250 A S H X S+ 0 0 38 -4,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.905 112.7 51.4 -57.4 -42.4 42.6 -0.6 4.6 251 251 A Q H X S+ 0 0 10 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.922 109.4 50.3 -58.1 -44.3 45.1 -3.3 3.6 252 252 A A H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.916 110.5 48.9 -64.3 -42.7 44.7 -5.0 6.9 253 253 A V H < S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.894 111.7 49.2 -63.1 -40.5 40.9 -5.0 6.8 254 254 A S H < S+ 0 0 28 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.745 114.5 45.1 -70.9 -24.3 41.0 -6.4 3.2 255 255 A M H < S+ 0 0 1 -4,-1.6 -19,-2.1 -3,-0.2 -2,-0.2 0.797 97.0 85.1 -88.8 -31.0 43.4 -9.2 4.1 256 256 A V E < S-o 236 0E 4 -4,-1.9 -19,-0.2 -21,-0.2 3,-0.1 -0.431 78.6-116.3 -82.0 143.3 41.8 -10.4 7.4 257 257 A K E > - 0 0 39 -21,-3.0 3,-2.1 -2,-0.1 -1,-0.1 -0.372 40.9 -87.5 -67.6 153.4 39.0 -12.9 7.6 258 258 A P E 3 S+ 0 0 25 0, 0.0 29,-0.2 0, 0.0 -1,-0.1 -0.366 120.6 28.2 -52.5 136.9 35.5 -12.0 9.0 259 259 A G E 3 S+ 0 0 2 27,-2.2 29,-0.2 1,-0.2 28,-0.1 0.399 101.7 123.3 88.3 -3.5 35.6 -12.5 12.7 260 260 A G E < - 0 0 0 -3,-2.1 29,-2.1 26,-0.3 2,-0.4 -0.013 57.1-116.8 -82.1-172.2 39.3 -11.8 12.8 261 261 A I E -op 238 289E 12 -24,-1.4 -22,-1.9 27,-0.2 2,-0.5 -0.992 10.9-158.4-134.9 134.8 41.4 -9.2 14.6 262 262 A I E -op 239 290E 0 27,-3.5 29,-3.6 -2,-0.4 2,-0.6 -0.944 11.8-163.4-110.1 132.0 43.6 -6.3 13.5 263 263 A S E -op 240 291E 0 -24,-2.9 -22,-3.1 -2,-0.5 2,-0.6 -0.943 2.5-159.8-121.5 107.7 46.3 -5.1 15.9 264 264 A N E +op 241 292E 0 27,-3.4 29,-1.4 -2,-0.6 -22,-0.2 -0.798 28.9 154.6 -90.8 122.8 47.8 -1.7 15.4 265 265 A I + 0 0 6 -24,-3.0 2,-0.5 -2,-0.6 -23,-0.1 0.055 44.2 115.7-121.8 21.8 51.2 -1.0 17.0 266 266 A N - 0 0 10 -25,-0.4 2,-0.8 724,-0.1 -23,-0.1 -0.812 65.1-135.7 -97.4 119.7 52.0 1.6 14.4 267 267 A Y - 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