==== 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 OXIDOREDUCTASE 15-AUG-09 3IP1 . COMPND 2 MOLECULE: ALCOHOL DEHYDROGENASE, ZINC-CONTAINING; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR U.A.RAMAGOPAL,R.TORO,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEAR . 1583 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 56161.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1124 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 126 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 250 15.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 126 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 186 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 324 20.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 36 2.3 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 3 1 4 10 6 2 6 4 4 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 8 12 4 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 . 20 12 16 0 4 0 0 6 2 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 . 10 0 0 4 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 0 A S 0 0 108 0, 0.0 2,-0.1 0, 0.0 44,-0.0 0.000 360.0 360.0 360.0 139.2 -1.7 57.2 46.6 2 1 A L E -A 46 0A 21 44,-0.6 44,-2.2 43,-0.0 2,-0.3 -0.403 360.0-158.1 -76.8 152.1 -1.4 57.0 50.4 3 2 A R E +A 45 0A 85 42,-0.3 159,-1.1 -2,-0.1 2,-0.3 -0.932 12.1 174.6-133.1 154.1 -4.2 55.8 52.7 4 3 A A E -AB 44 161A 1 40,-1.9 40,-2.6 -2,-0.3 2,-0.7 -0.979 38.2-103.5-155.9 155.4 -5.1 56.4 56.3 5 4 A V E -A 43 0A 0 155,-3.2 89,-2.2 -2,-0.3 2,-0.3 -0.773 48.0-177.3 -87.1 110.6 -7.8 55.5 58.8 6 5 A R E -AC 42 93A 35 36,-2.8 36,-2.7 -2,-0.7 2,-0.5 -0.873 21.5-142.9-117.8 144.4 -9.8 58.8 59.3 7 6 A L E -AC 41 92A 0 85,-2.6 85,-1.2 -2,-0.3 2,-0.4 -0.917 16.6-173.0-105.1 125.5 -12.8 59.7 61.6 8 7 A H E +A 40 0A 68 32,-2.8 32,-2.7 -2,-0.5 2,-0.3 -0.904 11.2 165.9-111.8 143.7 -15.5 62.1 60.3 9 8 A A E - 0 0 29 -2,-0.4 2,-0.4 30,-0.2 29,-0.2 -0.968 35.8-102.0-148.6 165.4 -18.3 63.4 62.4 10 9 A K E -A 37 0A 110 27,-3.2 27,-2.3 -2,-0.3 2,-1.2 -0.753 24.9-130.5 -89.1 131.9 -20.9 66.1 62.5 11 10 A W E +A 36 0A 44 -2,-0.4 25,-0.2 25,-0.2 24,-0.0 -0.718 56.4 139.6 -75.7 99.4 -20.5 69.4 64.5 12 11 A D - 0 0 39 23,-2.5 -1,-0.1 -2,-1.2 -2,-0.1 -0.534 37.5-155.6-148.4 72.7 -23.9 69.2 66.2 13 12 A P - 0 0 41 0, 0.0 22,-0.3 0, 0.0 21,-0.1 -0.104 20.1-106.5 -70.1 146.8 -23.6 70.2 69.8 14 13 A R > - 0 0 51 20,-2.2 3,-1.6 1,-0.1 20,-0.0 -0.247 40.8-105.4 -54.8 150.6 -25.9 69.4 72.7 15 14 A P T 3 S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 19,-0.0 0.847 118.9 56.2 -54.9 -39.3 -28.1 72.3 73.9 16 15 A E T 3 S+ 0 0 91 2,-0.0 2,-0.1 18,-0.0 18,-0.0 0.710 84.8 110.7 -63.6 -21.6 -26.1 72.9 77.0 17 16 A F < - 0 0 31 -3,-1.6 2,-0.4 17,-0.2 18,-0.0 -0.313 43.4-175.8 -67.7 133.0 -22.8 73.4 75.0 18 17 A K - 0 0 167 -2,-0.1 2,-0.1 0, 0.0 -2,-0.0 -0.990 41.5 -96.1-119.1 139.3 -21.2 76.7 74.8 19 18 A L - 0 0 87 -2,-0.4 10,-0.1 1,-0.1 6,-0.0 -0.304 45.8-125.6 -52.3 119.4 -18.1 77.2 72.5 20 19 A G > - 0 0 19 1,-0.1 3,-1.1 -2,-0.1 -1,-0.1 -0.172 21.1-106.1 -64.6 160.9 -15.0 76.9 74.8 21 20 A P T 3 S+ 0 0 145 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.793 123.0 34.9 -61.3 -26.7 -12.4 79.6 74.9 22 21 A K T 3 S+ 0 0 100 2,-0.0 2,-0.1 0, 0.0 -2,-0.0 0.327 96.9 111.2-107.1 4.5 -10.0 77.4 72.9 23 22 A D < - 0 0 17 -3,-1.1 2,-0.5 6,-0.0 6,-0.2 -0.416 57.6-144.4 -77.6 153.2 -12.6 75.8 70.7 24 23 A I B >> -E 28 0B 86 4,-2.5 4,-2.8 -2,-0.1 3,-2.8 -0.962 28.1-114.9-120.9 115.2 -12.9 76.4 66.9 25 24 A E T 34 S+ 0 0 129 -2,-0.5 4,-0.1 1,-0.3 -14,-0.0 -0.169 97.6 1.9 -49.5 119.1 -16.5 76.4 65.7 26 25 A G T 34 S+ 0 0 33 1,-0.1 -1,-0.3 2,-0.1 -15,-0.1 0.301 136.2 50.3 88.5 -9.2 -17.0 73.5 63.3 27 26 A K T <4 S+ 0 0 140 -3,-2.8 63,-0.4 1,-0.3 2,-0.3 0.716 104.8 20.7-129.5 -41.0 -13.5 72.2 63.7 28 27 A L B < +E 24 0B 24 -4,-2.8 -4,-2.5 61,-0.2 2,-0.3 -0.992 48.9 171.6-150.4 131.9 -12.2 71.7 67.3 29 28 A T B -F 88 0C 0 59,-2.3 59,-2.6 -2,-0.3 3,-0.3 -0.995 32.5-147.7-139.5 151.3 -13.5 71.3 70.8 30 29 A W S S+ 0 0 98 -2,-0.3 2,-0.4 57,-0.2 57,-0.1 0.575 100.4 59.9 -82.1 -10.7 -12.2 70.4 74.2 31 30 A L > + 0 0 90 1,-0.2 3,-2.0 57,-0.1 4,-0.4 -0.576 65.1 172.5-119.0 69.7 -15.5 68.7 74.9 32 31 A G G >> S+ 0 0 0 54,-1.9 4,-2.3 -2,-0.4 3,-2.1 0.835 74.9 50.0 -42.4 -55.9 -15.9 65.9 72.3 33 32 A S G 34 S+ 0 0 27 51,-0.5 -1,-0.3 1,-0.3 44,-0.1 0.612 107.8 55.2 -71.1 -12.1 -19.0 64.2 73.6 34 33 A K G <4 S+ 0 0 73 -3,-2.0 -20,-2.2 51,-0.2 -1,-0.3 0.470 123.5 21.9 -90.3 -5.2 -20.9 67.5 73.8 35 34 A V T <4 S+ 0 0 0 -3,-2.1 -23,-2.5 -4,-0.4 2,-0.3 0.712 98.7 77.6-130.2 -54.8 -20.3 68.4 70.2 36 35 A W E < -A 11 0A 2 -4,-2.3 46,-2.1 -25,-0.2 2,-0.3 -0.550 53.9-178.6 -82.2 132.1 -19.4 65.6 67.7 37 36 A R E +AD 10 81A 50 -27,-2.3 -27,-3.2 -2,-0.3 44,-0.2 -0.939 53.5 12.1-132.2 148.4 -22.2 63.4 66.5 38 37 A Y E S- 0 0 125 42,-2.9 -1,-0.2 -2,-0.3 43,-0.1 0.924 75.5-161.4 55.6 55.7 -22.6 60.4 64.1 39 38 A P E - 0 0 20 0, 0.0 2,-0.4 0, 0.0 -30,-0.2 -0.301 9.0-170.0 -68.0 150.4 -18.9 59.5 63.9 40 39 A E E -A 8 0A 122 -32,-2.7 -32,-2.8 2,-0.0 2,-0.6 -0.979 10.2-152.8-143.4 132.3 -17.7 57.4 61.0 41 40 A V E +A 7 0A 20 -2,-0.4 2,-0.3 -34,-0.2 -34,-0.2 -0.899 25.1 163.4-109.1 122.9 -14.3 55.8 60.5 42 41 A R E -A 6 0A 154 -36,-2.7 -36,-2.8 -2,-0.6 2,-0.5 -0.990 42.5-117.6-140.0 145.4 -13.1 55.1 57.0 43 42 A V E +A 5 0A 20 -2,-0.3 2,-0.3 -38,-0.2 -38,-0.2 -0.720 50.5 167.5 -71.6 121.7 -9.9 54.3 55.1 44 43 A E E -A 4 0A 53 -40,-2.6 -40,-1.9 -2,-0.5 2,-0.1 -0.948 39.9 -90.8-137.5 160.2 -9.5 57.2 52.7 45 44 A E E -A 3 0A 128 -2,-0.3 -42,-0.3 -42,-0.2 -43,-0.0 -0.457 43.2-167.0 -69.4 141.7 -6.8 58.6 50.5 46 45 A V E -A 2 0A 35 -44,-2.2 -44,-0.6 -2,-0.1 -1,-0.0 -0.949 24.0-103.1-127.7 151.2 -4.5 61.2 52.0 47 46 A P - 0 0 115 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.279 51.5 -88.2 -64.7 158.3 -2.0 63.7 50.7 48 47 A E - 0 0 141 1,-0.1 0, 0.0 -46,-0.0 0, 0.0 -0.437 49.6-106.0 -66.7 139.9 1.7 62.9 51.0 49 48 A P - 0 0 41 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.305 37.3-153.4 -67.3 155.6 3.3 64.1 54.2 50 49 A R - 0 0 166 7,-0.1 2,-0.7 -3,-0.1 3,-0.1 -0.996 20.0-129.2-135.8 136.8 5.5 67.2 54.1 51 50 A I + 0 0 44 -2,-0.4 54,-0.0 1,-0.2 7,-0.0 -0.770 39.8 160.0 -75.7 114.6 8.4 68.5 56.2 52 51 A E + 0 0 129 -2,-0.7 -1,-0.2 1,-0.2 0, 0.0 0.580 61.6 43.9-116.0 -20.7 7.3 72.1 56.8 53 52 A K S > S- 0 0 115 -3,-0.1 3,-1.9 1,-0.0 -1,-0.2 -0.955 86.0-121.6-123.8 146.5 9.4 73.0 59.8 54 53 A P T 3 S+ 0 0 55 0, 0.0 54,-2.0 0, 0.0 55,-0.3 0.595 109.4 59.1 -68.5 -6.5 13.1 72.1 59.9 55 54 A T T 3 S+ 0 0 34 53,-0.2 113,-3.0 52,-0.1 114,-0.2 0.407 86.2 105.1 -97.4 -2.5 12.5 70.0 63.2 56 55 A E E < -G 167 0D 17 -3,-1.9 50,-2.8 111,-0.3 2,-0.3 -0.434 46.7-168.7 -85.0 154.5 10.0 67.6 61.6 57 56 A I E -GH 166 105D 0 109,-2.7 109,-2.2 48,-0.2 2,-0.4 -0.938 16.0-137.5-131.6 158.8 10.4 64.0 60.6 58 57 A I E -GH 165 104D 6 46,-2.5 45,-2.5 -2,-0.3 46,-1.3 -0.974 20.6-159.0-117.1 132.6 8.2 61.6 58.6 59 58 A I E -GH 164 102D 0 105,-2.8 105,-2.1 -2,-0.4 2,-0.8 -0.924 17.2-135.9-115.2 133.3 7.9 58.0 59.9 60 59 A K E -GH 163 101D 76 41,-3.3 41,-2.2 -2,-0.4 103,-0.3 -0.830 38.0-125.7 -84.4 113.4 6.9 55.0 57.9 61 60 A V E + H 0 100D 0 101,-1.5 39,-0.3 -2,-0.8 3,-0.1 -0.376 36.5 171.7 -67.6 133.1 4.5 53.3 60.4 62 61 A K E + 0 0 36 37,-3.0 333,-2.6 1,-0.4 2,-0.3 0.755 67.7 4.7-103.0 -40.4 5.1 49.7 61.3 63 62 A A E -IH 394 99D 0 36,-1.7 36,-1.9 331,-0.2 -1,-0.4 -0.997 54.5-176.5-147.3 149.4 2.6 49.2 64.1 64 63 A C E -IH 393 98D 0 329,-1.8 329,-3.2 -2,-0.3 34,-0.2 -0.921 18.3-140.7-149.9 121.2 -0.2 51.1 65.8 65 64 A G E -IH 392 97D 0 32,-3.0 32,-0.6 126,-0.3 2,-0.6 -0.556 18.4-124.7 -80.6 140.9 -2.4 50.1 68.8 66 65 A I - 0 0 6 325,-2.6 325,-0.4 -2,-0.2 2,-0.2 -0.796 30.8-153.1 -80.1 121.6 -6.1 50.7 69.0 67 66 A C >> - 0 0 25 -2,-0.6 4,-1.6 1,-0.1 3,-0.7 -0.576 26.6-114.7 -88.7 154.6 -6.7 52.6 72.3 68 67 A G H 3> S+ 0 0 43 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.810 119.4 61.3 -53.2 -33.3 -9.9 52.6 74.3 69 68 A S H 3> S+ 0 0 32 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.823 100.2 53.6 -63.4 -34.7 -10.2 56.3 73.4 70 69 A D H <> S+ 0 0 0 -3,-0.7 4,-1.3 2,-0.2 -2,-0.2 0.949 109.3 48.0 -63.5 -47.0 -10.2 55.3 69.7 71 70 A V H >X S+ 0 0 10 -4,-1.6 3,-0.5 1,-0.2 4,-0.5 0.920 113.1 49.1 -54.1 -45.7 -13.2 53.0 70.4 72 71 A H H 3< S+ 0 0 83 -4,-2.3 11,-1.8 1,-0.2 12,-1.8 0.756 104.2 57.6 -75.0 -25.9 -14.9 55.8 72.3 73 72 A X H 3< S+ 0 0 0 -4,-1.8 -1,-0.2 10,-0.2 -2,-0.2 0.811 114.9 38.2 -67.6 -30.4 -14.4 58.4 69.6 74 73 A A H << S+ 0 0 17 -4,-1.3 2,-0.3 -3,-0.5 -2,-0.2 0.364 103.9 83.2-102.5 -0.2 -16.3 56.2 67.1 75 74 A Q < - 0 0 44 -4,-0.5 8,-1.7 -3,-0.2 9,-0.3 -0.832 64.8-158.0-103.2 147.1 -18.9 54.9 69.6 76 75 A T B -M 82 0E 60 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.847 15.3-123.0-124.2 158.9 -22.0 56.9 70.4 77 76 A D > - 0 0 46 4,-2.4 3,-2.1 -2,-0.3 -1,-0.1 -0.211 57.4 -77.8 -77.7-176.2 -24.7 57.3 73.0 78 77 A E T 3 S+ 0 0 191 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.732 133.3 52.1 -57.8 -24.4 -28.4 56.9 72.1 79 78 A E T 3 S- 0 0 87 2,-0.1 -1,-0.3 -42,-0.0 -41,-0.0 0.252 120.8-104.5 -98.6 8.8 -28.5 60.3 70.6 80 79 A G S < S+ 0 0 8 -3,-2.1 -42,-2.9 1,-0.3 2,-0.2 0.442 72.9 139.8 84.1 1.2 -25.5 59.7 68.3 81 80 A Y B -D 37 0A 10 -44,-0.2 -4,-2.4 -43,-0.1 -1,-0.3 -0.578 59.1-104.6 -76.1 141.1 -22.9 61.8 70.3 82 81 A I B -M 76 0E 1 -46,-2.1 -6,-0.2 -50,-0.3 -9,-0.2 -0.218 19.1-135.7 -59.4 152.1 -19.4 60.3 70.6 83 82 A L S S+ 0 0 66 -11,-1.8 -10,-0.2 -8,-1.7 -50,-0.2 0.817 77.7 98.7 -81.6 -32.5 -18.5 58.8 74.0 84 83 A Y - 0 0 33 -12,-1.8 -51,-0.5 -9,-0.3 -2,-0.1 -0.373 56.3-166.3 -61.6 119.7 -15.0 60.4 74.2 85 84 A P + 0 0 75 0, 0.0 -51,-0.2 0, 0.0 -1,-0.1 0.542 53.6 74.1 -89.9 -5.3 -15.3 63.5 76.3 86 85 A G S S- 0 0 17 -55,-0.3 -54,-1.9 1,-0.2 -57,-0.1 0.080 90.8 -29.9-100.0-161.3 -12.0 65.2 75.5 87 86 A L + 0 0 4 -56,-0.2 2,-0.3 -57,-0.1 -57,-0.2 -0.322 62.0 165.4 -57.7 126.2 -10.1 67.3 72.9 88 87 A T B -F 29 0C 0 -59,-2.6 -59,-2.3 -3,-0.1 2,-0.4 -0.977 22.6-175.8-152.3 127.5 -11.1 66.4 69.4 89 88 A G - 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0 0 3 -50,-2.8 3,-1.7 -2,-0.3 12,-0.2 -0.212 40.6 -95.5 -68.1 168.0 14.5 68.0 58.4 107 106 A P T 3 S+ 0 0 91 0, 0.0 10,-0.1 0, 0.0 -52,-0.1 0.788 125.5 36.5 -58.6 -31.8 17.9 69.7 58.9 108 107 A E T 3 S+ 0 0 101 -54,-2.0 2,-1.3 -52,-0.1 -53,-0.2 0.056 81.1 123.6-108.5 19.3 17.2 70.4 62.6 109 108 A A < - 0 0 0 -3,-1.7 9,-2.7 -55,-0.3 2,-0.4 -0.665 49.3-163.4 -86.4 91.5 15.3 67.2 63.4 110 109 A I E -N 117 0F 37 -2,-1.3 2,-0.6 7,-0.3 7,-0.3 -0.611 18.2-144.4 -93.3 129.3 17.5 65.9 66.2 111 110 A N E >>> -N 116 0F 2 5,-3.3 4,-2.4 -2,-0.4 3,-1.1 -0.782 9.7-149.1 -83.5 119.0 17.6 62.4 67.6 112 111 A R T 345S+ 0 0 9 -2,-0.6 421,-0.2 59,-0.4 -1,-0.1 0.810 93.2 68.8 -58.1 -33.0 18.2 62.5 71.4 113 112 A R T 345S+ 0 0 87 1,-0.2 -1,-0.2 3,-0.1 59,-0.0 0.859 122.9 11.7 -50.1 -39.6 20.0 59.2 71.2 114 113 A T T <45S- 0 0 40 -3,-1.1 -2,-0.2 2,-0.3 -1,-0.2 0.536 92.6-125.5-117.0 -13.1 22.9 60.8 69.3 115 114 A N T <5S+ 0 0 31 -4,-2.4 2,-0.3 1,-0.3 -3,-0.2 0.766 81.4 103.6 56.5 29.1 22.2 64.6 69.7 116 115 A K E - 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0 0 135 -2,-0.5 3,-1.7 -3,-0.2 4,-0.2 -0.634 49.8 -46.2 -88.3 135.5 13.4 40.3 66.4 183 182 A G T >> S+ 0 0 57 -2,-0.3 3,-1.0 1,-0.3 4,-0.6 -0.195 128.1 5.2 54.2-123.4 11.8 41.8 63.2 184 183 A D H >> S+ 0 0 61 1,-0.2 4,-2.5 2,-0.2 3,-0.6 0.745 120.4 71.2 -67.3 -29.1 8.2 43.0 63.6 185 184 A R H <> S+ 0 0 103 -3,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.804 90.8 61.8 -58.3 -31.1 8.2 42.2 67.4 186 185 A L H <> S+ 0 0 13 -3,-1.0 4,-2.1 -4,-0.2 -1,-0.2 0.912 108.7 41.1 -58.2 -43.7 10.5 45.3 67.8 187 186 A F H < S+ 0 0 0 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.924 111.7 52.5 -64.6 -43.5 7.0 46.5 71.5 190 189 A G H >< S+ 0 0 1 -4,-2.1 3,-1.6 1,-0.2 4,-0.4 0.837 101.5 59.6 -56.0 -38.9 7.5 50.1 70.3 191 190 A S H 3< S+ 0 0 1 -4,-2.4 -126,-0.3 1,-0.3 -1,-0.2 0.688 103.5 54.3 -67.2 -17.0 3.7 50.5 69.7 192 191 A L T S+ 0 0 0 -3,-1.6 4,-2.5 2,-0.2 5,-0.2 0.922 84.5 54.0 -70.1 -41.9 5.6 52.4 74.8 194 193 A E H > S+ 0 0 13 -4,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.964 113.2 38.5 -58.8 -58.1 2.9 55.1 75.0 195 194 A P H > S+ 0 0 7 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.859 116.5 53.5 -63.8 -29.5 0.3 53.2 77.1 196 195 A T H X S+ 0 0 1 -4,-1.5 4,-2.5 1,-0.2 -2,-0.2 0.885 108.0 51.3 -69.1 -34.1 3.1 51.7 79.2 197 196 A S H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.760 102.9 58.2 -73.7 -29.4 4.4 55.3 79.8 198 197 A V H X S+ 0 0 19 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.947 111.7 41.8 -59.6 -51.2 0.9 56.3 81.0 199 198 A A H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 5,-0.3 0.911 114.6 52.1 -59.3 -45.2 1.1 53.6 83.6 200 199 A Y H X>S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-1.1 0.934 109.9 47.5 -60.4 -48.2 4.7 54.5 84.4 201 200 A N H <>S+ 0 0 2 -4,-2.9 5,-3.2 1,-0.2 6,-0.4 0.887 113.6 50.7 -58.1 -39.8 3.9 58.2 84.8 202 201 A A H <>S+ 0 0 0 -4,-2.0 5,-1.3 -5,-0.2 -2,-0.2 0.919 122.4 26.6 -68.3 -43.8 1.0 57.2 87.1 203 202 A V H <5S+ 0 0 0 -4,-2.7 6,-2.2 3,-0.2 -2,-0.2 0.798 132.2 28.2 -94.3 -29.9 2.9 54.9 89.4 204 203 A I T <5S+ 0 0 12 -4,-2.8 4,-0.4 -5,-0.3 -3,-0.2 0.890 129.9 29.8 -96.2 -54.7 6.6 56.1 89.4 205 204 A V T - 0 0 83 -2,-0.3 3,-2.2 792,-0.1 72,-0.1 -0.863 53.9 -90.1 -92.5 144.2 10.7 51.1 97.8 212 211 A P T 3 S+ 0 0 5 0, 0.0 25,-0.2 0, 0.0 937,-0.2 -0.328 117.7 37.5 -55.4 133.3 11.7 47.4 97.0 213 212 A G T 3 S+ 0 0 4 23,-2.8 24,-0.1 1,-0.4 26,-0.1 0.100 88.9 126.3 104.3 -18.2 9.7 45.1 99.4 214 213 A D < - 0 0 16 -3,-2.2 24,-2.0 24,-0.1 25,-0.6 -0.321 57.2-125.2 -69.8 155.7 6.5 47.3 99.2 215 214 A N E -r 239 0J 9 22,-0.2 68,-2.5 23,-0.2 69,-1.1 -0.785 23.9-164.6 -99.2 146.8 3.1 45.8 98.3 216 215 A V E -rs 240 284J 0 23,-2.7 25,-2.1 -2,-0.3 2,-0.4 -0.975 9.0-157.3-132.2 149.2 1.0 47.2 95.5 217 216 A V E -rs 241 285J 1 67,-2.5 69,-2.3 -2,-0.3 2,-0.5 -0.991 7.3-165.8-126.2 123.9 -2.7 46.9 94.5 218 217 A I E -rs 242 286J 0 23,-3.5 25,-3.0 -2,-0.4 2,-0.7 -0.943 5.2-158.7-113.2 123.7 -3.9 47.5 91.0 219 218 A L E +rs 243 287J 3 67,-2.9 69,-2.4 -2,-0.5 25,-0.2 -0.891 66.7 29.5-102.3 111.3 -7.6 47.9 90.3 220 219 A G - 0 0 2 23,-3.0 24,-0.2 -2,-0.7 69,-0.1 0.349 61.5-143.4 109.2 122.4 -8.4 47.2 86.7 221 220 A G + 0 0 0 4,-0.1 -1,-0.1 21,-0.1 23,-0.1 -0.094 55.0 122.7-110.3 32.1 -6.6 45.0 84.2 222 221 A G S > S- 0 0 25 66,-0.3 4,-2.9 1,-0.0 5,-0.2 -0.193 88.7 -75.9 -70.6-179.6 -6.8 46.9 80.9 223 222 A P H > S+ 0 0 31 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.865 135.0 51.6 -55.1 -36.7 -3.5 47.7 79.2 224 223 A I H > S+ 0 0 54 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.967 113.0 43.6 -63.5 -50.8 -2.7 50.5 81.7 225 224 A G H > S+ 0 0 1 63,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.885 114.1 52.7 -57.7 -39.2 -3.3 48.3 84.7 226 225 A L H X S+ 0 0 0 -4,-2.9 4,-1.7 2,-0.2 -1,-0.2 0.873 108.1 49.2 -66.3 -38.9 -1.4 45.5 83.0 227 226 A A H X S+ 0 0 0 -4,-2.4 4,-3.2 -5,-0.2 5,-0.2 0.924 108.3 55.1 -64.2 -43.4 1.6 47.8 82.4 228 227 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.869 104.5 53.9 -58.1 -37.5 1.5 48.9 86.0 229 228 A V H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.959 113.4 42.5 -59.1 -52.2 1.7 45.2 87.1 230 229 A A H X S+ 0 0 1 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.914 116.4 47.5 -58.0 -49.9 4.9 44.7 85.0 231 230 A I H X S+ 0 0 0 -4,-3.2 4,-1.4 1,-0.2 -2,-0.2 0.919 113.9 45.9 -62.2 -45.9 6.4 48.0 86.0 232 231 A L H <>S+ 0 0 1 -4,-2.7 5,-2.2 2,-0.2 -1,-0.2 0.803 111.7 50.8 -74.8 -30.6 5.8 47.6 89.7 233 232 A K H ><5S+ 0 0 51 -4,-2.1 3,-2.1 -5,-0.3 -2,-0.2 0.961 112.0 47.6 -64.8 -50.4 7.1 44.0 89.8 234 233 A H H 3<5S+ 0 0 68 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.787 105.9 61.6 -57.0 -26.6 10.2 45.2 88.0 235 234 A A T 3<5S- 0 0 7 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.440 126.5 -99.2 -80.9 -4.4 10.3 48.0 90.6 236 235 A G T < 5 + 0 0 4 -3,-2.1 -23,-2.8 1,-0.2 2,-0.2 0.647 56.8 171.9 98.4 17.2 10.7 45.4 93.4 237 236 A A < - 0 0 2 -5,-2.2 -1,-0.2 -25,-0.2 -22,-0.2 -0.451 27.0-149.4 -59.4 123.4 7.2 45.1 94.7 238 237 A S S S+ 0 0 5 -24,-2.0 2,-0.4 1,-0.3 -23,-0.2 0.943 85.6 17.4 -60.5 -49.6 7.1 42.2 97.2 239 238 A K E -r 215 0J 36 -25,-0.6 -23,-2.7 -26,-0.1 2,-0.6 -0.991 66.4-166.6-128.8 126.1 3.5 41.5 96.3 240 239 A V E -r 216 0J 0 -2,-0.4 20,-2.0 17,-0.2 19,-2.0 -0.960 12.7-174.0-110.0 117.7 1.6 42.7 93.2 241 240 A I E -rt 217 260J 0 -25,-2.1 -23,-3.5 -2,-0.6 2,-0.4 -0.962 3.1-168.2-117.3 123.0 -2.2 42.2 93.5 242 241 A L E -rt 218 261J 0 18,-2.2 20,-2.9 -2,-0.5 2,-0.6 -0.946 8.1-157.0-114.6 132.0 -4.5 42.9 90.6 243 242 A S E +rt 219 262J 8 -25,-3.0 -23,-3.0 -2,-0.4 20,-0.2 -0.946 32.4 141.9-109.0 119.4 -8.3 43.1 90.8 244 243 A E - 0 0 32 18,-2.7 6,-0.1 -2,-0.6 -2,-0.1 -0.923 43.7-149.9-160.4 126.6 -10.1 42.5 87.5 245 244 A P S S+ 0 0 66 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.791 77.2 91.6 -70.8 -30.4 -13.4 40.7 86.6 246 245 A S > - 0 0 27 1,-0.1 4,-2.1 2,-0.0 3,-0.2 -0.565 65.5-155.4 -68.5 118.4 -12.1 39.7 83.1 247 246 A E H > S+ 0 0 128 -2,-0.5 4,-2.4 1,-0.2 5,-0.2 0.890 92.2 54.9 -63.0 -42.6 -10.4 36.2 83.3 248 247 A V H > S+ 0 0 62 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.864 109.6 47.9 -62.0 -37.6 -8.3 36.8 80.2 249 248 A R H > S+ 0 0 36 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.885 109.4 52.9 -69.1 -38.8 -6.9 40.0 81.8 250 249 A R H X S+ 0 0 29 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.900 109.7 48.6 -62.0 -41.7 -6.2 38.2 85.1 251 250 A N H X S+ 0 0 76 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.892 110.7 51.1 -64.8 -40.3 -4.2 35.5 83.3 252 251 A L H X S+ 0 0 18 -4,-1.8 4,-1.4 -5,-0.2 -2,-0.2 0.904 107.4 53.6 -59.2 -44.3 -2.3 38.2 81.5 253 252 A A H X>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 4,-0.6 0.918 107.6 50.5 -58.0 -45.2 -1.5 39.9 84.8 254 253 A K H ><5S+ 0 0 124 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.885 109.7 51.8 -58.2 -37.0 -0.1 36.6 86.2 255 254 A E H 3<5S+ 0 0 107 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.770 106.9 52.8 -70.5 -28.6 2.0 36.4 83.0 256 255 A L H 3<5S- 0 0 15 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.489 132.4 -86.5 -87.9 -5.0 3.3 39.9 83.6 257 256 A G T <<5S+ 0 0 24 -3,-0.8 -17,-0.2 -4,-0.6 -3,-0.2 0.452 70.5 154.0 117.0 2.5 4.4 39.1 87.2 258 257 A A < - 0 0 10 -5,-2.5 -1,-0.3 1,-0.1 -17,-0.2 -0.383 31.4-156.0 -57.8 136.2 1.3 39.6 89.5 259 258 A D S S+ 0 0 68 -19,-2.0 2,-0.3 1,-0.3 -18,-0.2 0.783 76.5 19.2 -85.2 -32.1 1.6 37.5 92.6 260 259 A H E -t 241 0J 54 -20,-2.0 -18,-2.2 -7,-0.0 2,-0.4 -0.999 63.6-161.5-140.7 141.4 -2.2 37.4 93.2 261 260 A V E -t 242 0J 28 -2,-0.3 2,-0.4 -20,-0.2 -18,-0.2 -0.967 8.0-158.7-122.6 143.3 -5.2 38.1 91.1 262 261 A I E -t 243 0J 0 -20,-2.9 -18,-2.7 -2,-0.4 3,-0.1 -0.979 14.1-154.1-123.2 126.1 -8.7 38.9 92.4 263 262 A D >> - 0 0 13 -2,-0.4 3,-1.6 -20,-0.2 4,-1.4 -0.872 16.2-163.5 -90.3 100.1 -12.0 38.5 90.6 264 263 A P T 34 S+ 0 0 43 0, 0.0 5,-0.3 0, 0.0 -1,-0.1 0.703 83.1 61.0 -61.5 -21.4 -14.0 41.2 92.6 265 264 A T T 34 S+ 0 0 102 1,-0.2 3,-0.1 3,-0.1 -2,-0.0 0.670 119.4 24.4 -79.7 -17.8 -17.3 39.9 91.4 266 265 A K T <4 S+ 0 0 177 -3,-1.6 2,-0.3 1,-0.0 -1,-0.2 0.376 121.8 54.0-126.3 -2.3 -16.8 36.4 93.0 267 266 A E S < S- 0 0 77 -4,-1.4 2,-0.9 -5,-0.0 -5,-0.0 -0.916 86.6-106.0-131.5 157.5 -14.3 37.2 95.7 268 267 A N > - 0 0 97 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 -0.766 30.2-162.0 -83.2 105.2 -14.2 39.6 98.7 269 268 A F H > S+ 0 0 3 -2,-0.9 4,-2.7 -5,-0.3 5,-0.2 0.930 84.6 48.6 -52.3 -54.3 -11.7 42.3 97.5 270 269 A V H > S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.930 115.3 41.5 -55.9 -53.1 -11.0 43.7 101.0 271 270 A E H > S+ 0 0 87 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.857 114.7 52.5 -66.0 -36.3 -10.4 40.4 102.8 272 271 A A H X S+ 0 0 12 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.932 111.1 45.8 -67.1 -46.5 -8.4 39.0 99.9 273 272 A V H X S+ 0 0 0 -4,-2.7 4,-2.0 -5,-0.2 8,-0.3 0.935 115.6 47.2 -60.0 -47.2 -6.0 42.0 99.8 274 273 A L H <>S+ 0 0 17 -4,-2.5 5,-3.0 -5,-0.2 6,-0.2 0.851 114.1 47.8 -63.0 -35.3 -5.7 41.9 103.6 275 274 A D H ><5S+ 0 0 105 -4,-2.4 3,-2.0 3,-0.2 -2,-0.2 0.973 112.3 47.3 -69.6 -54.1 -5.0 38.2 103.6 276 275 A Y H 3<5S+ 0 0 61 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.803 115.4 45.6 -58.3 -34.3 -2.4 38.3 100.8 277 276 A T T ><5S- 0 0 2 -4,-2.0 3,-2.2 -5,-0.2 -1,-0.3 0.239 111.2-119.6 -94.0 14.5 -0.6 41.2 102.4 278 277 A N T < 5S- 0 0 109 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.834 73.5 -53.8 49.2 38.7 -0.7 39.6 105.9 279 278 A G T 3 > + 0 0 55 1,-0.1 3,-2.4 28,-0.1 4,-1.7 -0.347 43.9 150.4-117.1 53.1 -15.4 53.3 88.4 292 291 A P H 3> S+ 0 0 3 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.754 71.4 60.3 -60.3 -24.1 -13.6 55.0 91.3 293 292 A Q H 34 S+ 0 0 49 1,-0.2 -2,-0.1 2,-0.2 29,-0.1 0.697 107.8 44.3 -75.4 -19.2 -16.9 55.7 92.9 294 293 A L H <4 S+ 0 0 115 -3,-2.4 4,-0.3 2,-0.1 -1,-0.2 0.772 121.9 35.8 -88.4 -32.8 -17.7 51.9 93.0 295 294 A V H X S+ 0 0 20 -4,-1.7 4,-1.9 1,-0.1 -2,-0.2 0.579 94.5 86.4 -98.0 -9.6 -14.2 50.7 94.3 296 295 A W H X S+ 0 0 0 -4,-1.4 4,-3.2 -5,-0.3 5,-0.3 0.898 84.9 53.9 -60.7 -46.7 -13.4 53.6 96.6 297 296 A P H > S+ 0 0 66 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.901 111.4 47.3 -56.2 -40.6 -15.1 52.3 99.7 298 297 A Q H > S+ 0 0 64 -4,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.863 112.1 48.7 -67.5 -38.0 -13.2 49.0 99.4 299 298 A I H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.940 112.8 48.9 -64.6 -48.2 -9.9 50.9 98.9 300 299 A E H X S+ 0 0 11 -4,-3.2 4,-2.5 1,-0.2 -2,-0.2 0.829 108.7 53.9 -59.9 -32.3 -10.6 53.0 101.9 301 300 A E H X S+ 0 0 84 -4,-1.8 4,-2.6 -5,-0.3 -1,-0.2 0.911 110.1 45.8 -72.8 -41.1 -11.5 49.9 103.9 302 301 A V H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.945 113.7 49.0 -60.7 -48.3 -8.1 48.3 103.1 303 302 A I H < S+ 0 0 6 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.944 114.5 46.8 -57.6 -47.2 -6.2 51.5 103.9 304 303 A W H < S+ 0 0 106 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.935 118.5 38.2 -59.0 -52.1 -8.1 51.8 107.2 305 304 A R H < S+ 0 0 110 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.717 96.6 98.2 -79.3 -24.5 -7.7 48.2 108.3 306 305 A A < - 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0 0 26 -2,-0.5 1199,-0.4 1,-0.1 -28,-0.1 -0.982 30.5-156.5-132.7 152.2 -14.4 58.8 85.4 320 319 A D + 0 0 145 -2,-0.3 -1,-0.1 -30,-0.2 1198,-0.1 0.844 66.3 90.4 -90.9 -38.6 -17.2 61.3 85.5 321 320 A A S S- 0 0 46 1,-0.1 1196,-0.3 1195,-0.1 -28,-0.1 -0.272 82.3-104.0 -69.0 141.3 -18.9 60.3 88.9 322 321 A K - 0 0 116 1194,-0.1 1194,-0.2 1,-0.1 -1,-0.1 -0.197 31.7-124.5 -54.5 148.7 -17.9 61.9 92.2 323 322 A I E -C 1515 0K 2 1192,-3.5 1192,-2.1 -27,-0.0 2,-1.9 -0.857 13.8-129.3-100.1 132.7 -15.7 59.8 94.6 324 323 A P E -C 1514 0K 42 0, 0.0 2,-0.4 0, 0.0 1188,-0.0 -0.539 36.8-172.3 -83.9 77.7 -17.1 59.3 98.1 325 324 A L E -C 1513 0K 1 -2,-1.9 1188,-2.8 1188,-1.5 2,-0.8 -0.550 18.6-156.5 -75.7 125.0 -13.9 60.3 100.0 326 325 A T >> - 0 0 22 -2,-0.4 3,-1.0 1186,-0.2 4,-0.9 -0.891 5.3-162.4-100.8 102.2 -13.7 59.8 103.7 327 326 A G H >> S+ 0 0 9 -2,-0.8 4,-2.1 1184,-0.4 3,-0.6 0.876 84.2 64.1 -50.1 -44.1 -11.1 62.4 104.8 328 327 A E H 3> S+ 0 0 64 1181,-0.4 4,-3.0 1,-0.3 5,-0.3 0.812 94.8 58.4 -53.5 -40.2 -10.6 60.7 108.2 329 328 A V H <> S+ 0 0 12 -3,-1.0 4,-2.0 1,-0.2 -1,-0.3 0.937 109.7 43.9 -56.1 -49.1 -9.2 57.5 106.5 330 329 A F H <<>S+ 0 0 3 -4,-0.9 5,-2.1 -3,-0.6 1199,-0.4 0.862 115.9 47.8 -65.7 -39.3 -6.4 59.6 104.9 331 330 A Q H ><5S+ 0 0 12 -4,-2.1 3,-0.8 3,-0.2 -2,-0.2 0.951 115.7 42.8 -63.3 -51.1 -5.7 61.6 108.0 332 331 A V H 3<5S+ 0 0 42 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.799 120.6 39.3 -73.0 -30.8 -5.5 58.6 110.3 333 332 A R T 3<5S- 0 0 34 -4,-2.0 -23,-1.3 -5,-0.3 -22,-0.5 0.295 106.3-120.8-101.5 9.2 -3.5 56.2 108.1 334 333 A R T < 5 + 0 0 18 -3,-0.8 -24,-0.2 -4,-0.3 2,-0.2 0.910 62.2 152.1 54.6 47.7 -1.2 59.0 106.8 335 334 A A < - 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