==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE, METAL BINDING PROTEIN 26-JUN-12 4FR2 . COMPND 2 MOLECULE: 1,3-PROPANEDIOL DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: OENOCOCCUS OENI; . AUTHOR K.FODOR,E.SKANDER,M.WILMANNS . 383 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15387.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 1 0.3 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 . 17 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 154 40.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 1 1 2 0 2 1 2 1 1 1 0 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 3 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 PARALLEL BRIDGES PER LADDER . 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 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 A 0 0 169 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -45.0 16.1 8.1 34.6 2 6 A Y - 0 0 92 2,-0.0 2,-0.3 0, 0.0 254,-0.0 -0.996 360.0-160.7-131.0 126.9 14.8 4.6 34.2 3 7 A D - 0 0 68 -2,-0.4 2,-0.5 253,-0.2 0, 0.0 -0.785 13.3-149.9-108.8 150.0 11.1 3.9 34.4 4 8 A F - 0 0 86 -2,-0.3 2,-0.7 2,-0.1 252,-0.0 -0.950 18.1-169.7-118.5 110.4 9.2 0.7 35.0 5 9 A L + 0 0 24 -2,-0.5 143,-0.1 247,-0.2 -2,-0.0 -0.844 21.5 144.1-109.7 100.5 5.8 0.8 33.4 6 10 A M - 0 0 43 -2,-0.7 141,-0.1 141,-0.1 -2,-0.1 -0.944 53.0 -91.1-129.1 153.6 3.3 -2.0 34.2 7 11 A P - 0 0 8 0, 0.0 164,-0.1 0, 0.0 3,-0.1 -0.344 32.7-124.7 -59.7 146.7 -0.5 -2.0 34.7 8 12 A S S S+ 0 0 106 162,-0.4 2,-0.4 1,-0.2 164,-0.1 0.775 93.8 24.6 -67.8 -36.1 -1.8 -1.4 38.2 9 13 A V E +a 172 0A 53 162,-0.8 164,-2.3 2,-0.0 2,-0.4 -0.999 63.9 177.5-132.1 133.6 -3.9 -4.6 38.4 10 14 A N E -a 173 0A 54 -2,-0.4 2,-0.3 162,-0.2 164,-0.2 -0.978 13.3-156.4-132.7 121.1 -3.3 -7.8 36.4 11 15 A F E -a 174 0A 61 162,-3.2 164,-1.8 -2,-0.4 2,-0.3 -0.713 15.0-179.8 -97.3 152.0 -5.5 -10.9 37.0 12 16 A F E +a 175 0A 50 -2,-0.3 164,-0.2 162,-0.2 229,-0.0 -0.958 34.7 33.8-148.5 160.1 -4.4 -14.4 36.2 13 17 A G S > S- 0 0 12 162,-0.9 3,-1.1 -2,-0.3 4,-0.2 -0.172 98.4 -32.4 80.7 178.8 -5.6 -18.1 36.3 14 18 A P T 3 S+ 0 0 99 0, 0.0 -2,-0.1 0, 0.0 162,-0.1 -0.482 128.6 31.3 -78.1 141.5 -9.2 -19.3 35.7 15 19 A G T 3> S+ 0 0 30 -2,-0.2 4,-3.4 -4,-0.1 5,-0.3 0.011 82.0 117.4 100.4 -23.8 -12.0 -17.1 36.8 16 20 A V H <> S+ 0 0 4 -3,-1.1 4,-1.5 1,-0.2 5,-0.1 0.822 74.2 53.3 -42.9 -39.4 -9.9 -14.0 36.1 17 21 A I H >> S+ 0 0 34 2,-0.2 4,-1.6 -4,-0.2 3,-1.0 0.995 112.6 39.3 -61.3 -64.4 -12.4 -13.1 33.4 18 22 A S H >> S+ 0 0 67 1,-0.3 4,-1.9 2,-0.2 3,-0.9 0.926 114.9 56.1 -50.3 -48.6 -15.5 -13.2 35.7 19 23 A K H 3X S+ 0 0 69 -4,-3.4 4,-1.5 1,-0.3 -1,-0.3 0.790 104.2 52.3 -57.5 -31.2 -13.4 -11.6 38.4 20 24 A I H S+ 0 0 7 -4,-2.0 5,-1.3 2,-0.2 -1,-0.2 0.803 114.7 43.9 -72.8 -32.4 -15.2 -3.5 36.3 25 29 A K H ><5S+ 0 0 62 -4,-1.8 3,-3.3 1,-0.2 4,-0.3 0.980 111.7 49.5 -71.3 -61.2 -18.3 -3.2 38.5 26 30 A M T 3<5S+ 0 0 71 -4,-3.5 -1,-0.2 1,-0.3 -3,-0.2 0.603 104.7 62.6 -57.1 -13.3 -16.5 -2.3 41.7 27 31 A L T 3 5S- 0 0 76 -4,-0.5 -1,-0.3 -5,-0.2 -2,-0.2 0.512 115.6-116.0 -86.8 -7.9 -14.6 0.4 39.7 28 32 A G T < 5 + 0 0 47 -3,-3.3 2,-0.3 1,-0.2 -3,-0.2 0.922 59.4 151.4 74.9 48.5 -18.0 2.1 38.9 29 33 A M < + 0 0 28 -5,-1.3 -1,-0.2 -4,-0.3 -2,-0.1 -0.835 18.6 175.3-110.1 149.9 -18.2 1.7 35.2 30 34 A K + 0 0 112 -2,-0.3 31,-3.2 1,-0.2 -1,-0.1 0.792 61.7 20.8-122.2 -48.5 -21.5 1.5 33.2 31 35 A K + 0 0 73 57,-0.2 59,-0.8 29,-0.2 2,-0.2 -0.837 66.5 170.9-140.7 96.0 -21.4 1.4 29.4 32 36 A P - 0 0 6 0, 0.0 31,-0.7 0, 0.0 2,-0.5 -0.674 32.2-121.1-103.6 156.4 -18.2 0.3 27.6 33 37 A V E -bc 63 92A 0 58,-0.9 60,-2.5 -2,-0.2 2,-0.5 -0.836 24.5-145.2 -90.4 133.0 -17.2 -0.6 24.0 34 38 A I E -bc 64 93A 0 29,-2.7 31,-0.6 -2,-0.5 2,-0.5 -0.869 11.2-155.5 -97.2 131.2 -15.9 -4.1 23.5 35 39 A V E +bc 65 94A 1 58,-2.3 60,-2.2 -2,-0.5 2,-0.3 -0.939 30.3 134.5-114.4 122.2 -13.2 -4.4 20.9 36 40 A T - 0 0 0 29,-1.7 32,-1.1 -2,-0.5 60,-0.2 -0.941 45.9-103.4-154.0 172.2 -12.6 -7.7 19.2 37 41 A D > - 0 0 55 58,-0.4 4,-0.7 -2,-0.3 32,-0.1 -0.077 44.2 -94.5 -84.4-169.2 -12.0 -9.5 15.8 38 42 A K H >> S+ 0 0 126 30,-0.4 4,-1.8 2,-0.1 3,-1.6 0.986 113.1 59.8 -66.8 -73.0 -14.4 -11.6 13.8 39 43 A F H 3> S+ 0 0 52 1,-0.3 4,-3.8 2,-0.2 -1,-0.1 0.674 107.6 44.6 -26.9 -53.7 -13.6 -15.1 15.0 40 44 A L H 34 S+ 0 0 12 2,-0.2 8,-0.6 1,-0.2 9,-0.4 0.854 112.8 49.9 -71.2 -38.1 -14.5 -14.5 18.7 41 45 A E H << S+ 0 0 23 -3,-1.6 7,-0.3 -4,-0.7 8,-0.2 0.965 118.7 40.5 -58.6 -53.6 -17.7 -12.6 17.9 42 46 A N H < S+ 0 0 126 -4,-1.8 -2,-0.2 5,-0.1 -3,-0.2 0.954 112.0 65.1 -57.8 -54.9 -18.8 -15.4 15.7 43 47 A L <> - 0 0 43 -4,-3.8 5,-0.5 -5,-0.2 6,-0.4 -0.089 62.2-161.7 -68.5 167.5 -17.5 -18.2 18.0 44 48 A K T 5 + 0 0 77 3,-0.2 -1,-0.1 4,-0.1 -4,-0.1 -0.052 57.0 105.3-147.0 39.2 -18.9 -19.0 21.4 45 49 A N T 5S- 0 0 92 -5,-0.1 134,-0.1 134,-0.1 -5,-0.0 0.938 125.4 -26.7 -70.2 -81.1 -16.3 -21.0 23.4 46 50 A G T >5S+ 0 0 21 133,-0.1 4,-1.0 132,-0.1 5,-0.4 0.716 110.5 151.3 -90.5 -39.3 -15.3 -18.1 25.6 47 51 A A T 45S- 0 0 6 1,-0.2 -6,-0.2 2,-0.2 -3,-0.2 -0.023 70.5 -80.8 55.8-150.1 -16.4 -15.9 22.6 48 52 A V T >> S+ 0 0 54 -6,-0.4 4,-1.7 -9,-0.4 5,-0.2 0.878 94.9 48.0 -54.3 -48.2 -21.0 -13.9 24.2 50 54 A Q H 3X S+ 0 0 56 -4,-1.0 4,-1.3 1,-0.2 -1,-0.3 0.726 116.1 46.1 -69.2 -21.5 -19.8 -15.4 27.5 51 55 A T H <> S+ 0 0 14 -3,-0.7 4,-2.6 -5,-0.4 5,-0.2 0.932 107.1 53.5 -84.7 -53.0 -18.2 -12.1 28.5 52 56 A L H X S+ 0 0 40 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.870 115.5 43.1 -48.2 -45.5 -21.0 -9.7 27.6 53 57 A A H X S+ 0 0 61 -4,-1.7 4,-2.7 -5,-0.2 -1,-0.2 0.970 113.9 48.9 -64.4 -55.9 -23.3 -11.8 29.8 54 58 A S H X S+ 0 0 34 -4,-1.3 4,-0.7 1,-0.2 -2,-0.2 0.742 113.2 51.2 -55.9 -24.5 -20.7 -12.1 32.6 55 59 A L H < S+ 0 0 13 -4,-2.6 3,-0.5 2,-0.2 -1,-0.2 0.891 111.3 44.2 -79.2 -45.1 -20.4 -8.3 32.2 56 60 A K H >< S+ 0 0 50 -4,-2.3 3,-1.6 -5,-0.2 4,-0.2 0.800 104.6 68.4 -65.2 -29.1 -24.1 -7.7 32.4 57 61 A K H 3< S+ 0 0 84 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.812 99.0 46.5 -64.1 -35.3 -24.2 -10.2 35.4 58 62 A S T 3< S- 0 0 42 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.1 0.053 133.1 -89.5 -94.8 24.1 -22.2 -7.9 37.7 59 63 A G S < S+ 0 0 50 -3,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.991 82.9 123.3 70.7 67.4 -24.5 -5.0 36.7 60 64 A V - 0 0 19 -4,-0.2 -1,-0.2 -5,-0.2 -29,-0.2 -0.974 50.4-120.9-156.9 144.9 -22.9 -3.3 33.6 61 65 A D - 0 0 24 -31,-3.2 2,-0.3 -2,-0.3 -30,-0.1 0.169 26.3-160.3 -74.8-166.7 -23.9 -2.4 30.0 62 66 A Y + 0 0 119 -31,-0.1 2,-0.2 -6,-0.0 -29,-0.2 -0.962 23.1 175.3-175.0 141.7 -22.2 -3.4 26.7 63 67 A V E -b 33 0A 28 -31,-0.7 -29,-2.7 -2,-0.3 2,-0.1 -0.761 24.9-149.0-159.3 126.3 -21.7 -2.7 22.9 64 68 A V E -b 34 0A 46 -2,-0.2 2,-0.3 -31,-0.2 -29,-0.2 -0.265 7.1-149.8 -89.6 169.1 -19.3 -4.8 20.7 65 69 A Y E +b 35 0A 21 -31,-0.6 -29,-1.7 1,-0.1 3,-0.3 -0.891 15.3 174.8-140.9 113.9 -17.2 -4.0 17.6 66 70 A N + 0 0 65 -2,-0.3 2,-0.5 1,-0.2 -25,-0.1 0.848 60.1 80.5 -82.0 -38.9 -16.6 -6.9 15.2 67 71 A G + 0 0 29 -30,-0.1 -1,-0.2 9,-0.1 -30,-0.1 0.197 54.2 142.8 -75.5 17.7 -14.7 -5.3 12.3 68 72 A V - 0 0 10 -32,-1.1 -30,-0.4 -2,-0.5 32,-0.1 -0.327 39.4-145.8 -57.9 133.1 -11.2 -5.2 13.9 69 73 A E - 0 0 96 30,-0.2 2,-0.1 -32,-0.1 34,-0.1 -0.819 19.9-104.3-107.9 140.3 -8.6 -6.0 11.2 70 74 A P S S+ 0 0 108 0, 0.0 3,-0.0 0, 0.0 -1,-0.0 -0.463 115.8 28.7 -57.6 133.3 -5.3 -7.8 11.5 71 75 A N S S- 0 0 52 -2,-0.1 81,-0.1 1,-0.1 -2,-0.0 0.975 111.7-115.0 63.1 77.7 -2.7 -5.0 11.4 72 76 A P - 0 0 12 0, 0.0 81,-3.2 0, 0.0 2,-0.2 -0.178 32.6-144.7 -52.7 123.1 -5.1 -2.4 13.0 73 77 A K B > -f 153 0B 23 79,-0.2 4,-1.3 1,-0.1 81,-0.2 -0.469 22.6-117.8 -87.2 156.9 -6.0 0.4 10.6 74 78 A I H > S+ 0 0 27 79,-1.4 4,-1.4 1,-0.2 80,-0.1 0.713 117.3 59.8 -61.3 -22.0 -6.6 4.1 11.4 75 79 A H H > S+ 0 0 65 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.906 97.5 55.2 -73.0 -46.1 -10.0 3.4 10.0 76 80 A N H > S+ 0 0 5 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.896 106.3 52.9 -52.5 -45.2 -10.9 0.7 12.5 77 81 A I H X S+ 0 0 21 -4,-1.3 4,-2.3 1,-0.2 5,-0.2 0.954 111.2 44.9 -54.5 -55.6 -10.2 3.1 15.3 78 82 A K H X S+ 0 0 147 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.814 113.9 52.1 -57.6 -35.4 -12.5 5.8 13.9 79 83 A E H X S+ 0 0 45 -4,-2.2 4,-1.0 1,-0.2 -1,-0.2 0.865 114.8 38.7 -72.1 -41.2 -15.2 3.1 13.3 80 84 A V H X S+ 0 0 4 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.755 115.8 51.4 -83.4 -28.6 -15.2 1.7 16.8 81 85 A K H >X S+ 0 0 34 -4,-2.3 4,-1.1 -5,-0.3 3,-0.8 0.950 114.7 41.4 -74.4 -49.1 -14.9 5.0 18.6 82 86 A T H 3X S+ 0 0 59 -4,-1.8 4,-0.7 -5,-0.2 3,-0.4 0.869 107.1 67.9 -60.5 -36.0 -17.7 6.6 16.7 83 87 A L H 3< S+ 0 0 63 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.810 108.5 34.6 -54.4 -35.2 -19.5 3.3 17.2 84 88 A Y H XX S+ 0 0 10 -4,-0.9 3,-2.3 -3,-0.8 4,-1.3 0.564 93.8 84.5-100.7 -11.1 -19.7 3.9 20.9 85 89 A E H 3< S+ 0 0 86 -4,-1.1 -2,-0.2 -3,-0.4 -1,-0.2 0.773 88.0 61.5 -55.1 -25.0 -20.2 7.7 20.8 86 90 A K T 3< S+ 0 0 87 -4,-0.7 -1,-0.3 -3,-0.2 -2,-0.1 0.581 114.3 31.5 -77.2 -14.3 -23.8 6.6 20.3 87 91 A E T <4 S- 0 0 74 -3,-2.3 -2,-0.2 -56,-0.1 -1,-0.2 0.385 104.8-128.4-120.3 -1.0 -23.8 4.9 23.8 88 92 A D < - 0 0 127 -4,-1.3 -3,-0.2 1,-0.1 -57,-0.2 0.969 29.7-146.4 47.7 83.0 -21.3 7.3 25.5 89 93 A A + 0 0 30 -5,-0.3 3,-0.1 1,-0.1 -1,-0.1 -0.263 28.7 179.8 -76.0 158.3 -18.7 4.9 27.0 90 94 A D S S+ 0 0 54 -59,-0.8 2,-0.3 1,-0.4 -1,-0.1 0.590 74.8 31.5-123.3 -39.6 -16.7 5.2 30.2 91 95 A S S S- 0 0 3 40,-0.1 -58,-0.9 -60,-0.1 -1,-0.4 -0.773 70.3-146.4-108.8 160.5 -14.6 2.0 30.2 92 96 A I E -cd 33 133A 1 40,-2.7 42,-2.6 -2,-0.3 2,-0.5 -0.996 8.8-165.6-125.1 139.2 -13.2 0.1 27.2 93 97 A I E -cd 34 134A 11 -60,-2.5 -58,-2.3 -2,-0.4 2,-0.6 -0.975 1.6-165.7-126.7 119.8 -12.8 -3.7 27.1 94 98 A T E -cd 35 135A 0 40,-2.1 42,-2.4 -2,-0.5 2,-0.4 -0.917 4.0-172.3-107.4 121.7 -10.7 -5.4 24.5 95 99 A V E + d 0 136A 1 -60,-2.2 -58,-0.4 -2,-0.6 2,-0.3 -0.950 47.7 35.3-111.7 130.5 -11.0 -9.1 23.9 96 100 A G E S- d 0 137A 0 40,-1.2 42,-3.0 -2,-0.4 43,-0.7 -0.976 88.3 -35.5 139.3-151.4 -8.6 -11.0 21.6 97 101 A G S > S- 0 0 20 -2,-0.3 4,-1.5 40,-0.2 3,-0.2 0.071 77.9 -67.4 -93.0-154.9 -5.0 -10.9 20.5 98 102 A G H > S+ 0 0 16 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.938 127.7 59.3 -65.6 -48.4 -2.6 -8.1 19.9 99 103 A S H > S+ 0 0 44 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.794 107.0 50.3 -53.5 -32.6 -4.4 -6.6 16.9 100 104 A A H > S+ 0 0 3 -3,-0.2 4,-2.2 2,-0.2 3,-0.4 0.968 109.7 47.6 -67.7 -55.2 -7.4 -6.1 19.1 101 105 A H H X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.2 -2,-0.2 0.831 106.4 56.4 -60.4 -39.5 -5.6 -4.4 22.0 102 106 A D H X S+ 0 0 20 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.916 109.8 47.2 -59.6 -42.6 -3.8 -1.9 19.8 103 107 A T H X S+ 0 0 9 -4,-1.0 4,-2.9 -3,-0.4 5,-0.3 0.955 109.4 52.3 -61.1 -54.2 -7.1 -0.7 18.3 104 108 A G H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.3 -2,-0.2 0.885 112.1 47.3 -47.8 -44.0 -8.7 -0.5 21.8 105 109 A K H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.864 110.7 52.3 -66.5 -39.1 -5.7 1.7 22.8 106 110 A G H X S+ 0 0 21 -4,-2.1 4,-2.2 2,-0.2 5,-0.3 0.991 113.7 41.1 -58.2 -62.6 -6.1 3.7 19.6 107 111 A A H X S+ 0 0 1 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.936 114.2 61.1 -46.2 -50.8 -9.8 4.4 20.2 108 112 A G H >< S+ 0 0 0 -4,-2.9 3,-0.6 -5,-0.3 4,-0.5 0.916 108.2 35.3 -39.1 -75.2 -8.6 4.9 23.8 109 113 A I H >X S+ 0 0 4 -4,-2.7 4,-3.1 1,-0.3 3,-1.6 0.915 121.6 48.2 -53.6 -47.8 -6.2 7.8 23.4 110 114 A I H 3< S+ 0 0 15 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.758 101.0 65.4 -67.3 -27.3 -8.3 9.4 20.7 111 115 A M T << S+ 0 0 28 -4,-2.8 -1,-0.3 -3,-0.6 -2,-0.2 0.574 118.5 25.2 -68.3 -12.6 -11.5 9.0 22.8 112 116 A T T <4 S+ 0 0 57 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.2 0.680 123.3 46.3-115.6 -42.4 -10.0 11.5 25.3 113 117 A N S < S- 0 0 33 -4,-3.1 2,-0.2 -5,-0.2 7,-0.0 -0.298 106.7 -53.9-100.5 178.7 -7.5 13.6 23.2 114 118 A G - 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0 0 9 -5,-2.7 -1,-0.3 -6,-0.1 2,-0.1 -0.835 54.9 -99.3 -92.7 142.3 7.7 -23.2 12.3 337 341 A P - 0 0 60 0, 0.0 -1,-0.0 0, 0.0 6,-0.0 -0.381 26.3-137.6 -61.9 138.0 9.2 -23.3 8.8 338 342 A H S S+ 0 0 73 -6,-0.1 2,-0.3 -2,-0.1 -6,-0.1 0.820 80.5 36.0 -70.1 -35.1 13.0 -23.6 9.0 339 343 A S S > S- 0 0 25 1,-0.1 4,-0.6 -55,-0.0 3,-0.5 -0.821 73.2-127.6-121.1 160.1 13.8 -21.1 6.2 340 344 A I H >>>S+ 0 0 12 42,-0.9 4,-1.1 -2,-0.3 3,-0.8 0.834 101.4 75.0 -72.6 -34.7 12.3 -17.7 5.0 341 345 A K H 345S+ 0 0 50 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.828 91.8 57.0 -45.0 -39.4 12.1 -19.0 1.4 342 346 A D H 345S+ 0 0 117 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.891 99.3 56.1 -62.4 -44.6 9.1 -21.1 2.5 343 347 A I H <<5S- 0 0 72 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.2 0.735 122.8-111.8 -61.0 -23.8 7.2 -18.1 3.8 344 348 A G T <5 + 0 0 38 -4,-1.1 -3,-0.2 -3,-0.5 -2,-0.1 0.906 62.3 146.4 95.3 49.9 7.7 -16.8 0.2 345 349 A A < - 0 0 15 -5,-0.6 -1,-0.1 3,-0.0 3,-0.0 -0.304 34.9-133.1 -95.1-173.9 10.1 -13.8 0.2 346 350 A K > - 0 0 134 -2,-0.1 3,-2.1 1,-0.1 4,-0.4 -0.970 14.9-132.0-150.6 134.9 12.6 -12.8 -2.5 347 351 A P G > S+ 0 0 70 0, 0.0 3,-0.8 0, 0.0 4,-0.4 0.725 107.9 63.0 -52.3 -29.2 16.3 -11.8 -2.5 348 352 A E G 3 S+ 0 0 89 1,-0.2 4,-0.3 2,-0.1 3,-0.2 0.748 101.9 52.5 -66.6 -25.1 15.5 -8.8 -4.8 349 353 A D G <> S+ 0 0 61 -3,-2.1 4,-2.4 1,-0.2 3,-0.3 0.585 88.7 85.0 -82.5 -13.8 13.3 -7.5 -1.9 350 354 A F H <> S+ 0 0 20 -3,-0.8 4,-1.7 -4,-0.4 -1,-0.2 0.849 83.7 50.9 -65.9 -41.1 16.1 -7.6 0.6 351 355 A D H > S+ 0 0 108 -4,-0.4 4,-0.9 -3,-0.2 -1,-0.2 0.837 115.4 44.6 -66.8 -34.1 17.9 -4.3 0.1 352 356 A L H >> S+ 0 0 96 -4,-0.3 4,-1.1 -3,-0.3 3,-0.6 0.957 113.3 47.3 -72.9 -55.1 14.6 -2.4 0.3 353 357 A M H 3< S+ 0 0 6 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.775 110.6 55.5 -58.4 -29.2 13.2 -4.2 3.4 354 358 A A H >X S+ 0 0 2 -4,-1.7 3,-1.6 -5,-0.2 4,-0.6 0.798 96.8 61.0 -77.1 -33.4 16.5 -3.7 5.2 355 359 A E H X< S+ 0 0 79 -4,-0.9 3,-0.9 -3,-0.6 4,-0.3 0.868 98.1 61.6 -58.9 -36.1 16.6 0.0 4.7 356 360 A N T 3X S+ 0 0 51 -4,-1.1 4,-0.8 1,-0.2 -1,-0.3 0.427 86.0 74.0 -72.8 -1.7 13.4 0.1 6.8 357 361 A A T <4 S+ 0 0 9 -3,-1.6 3,-0.4 2,-0.2 6,-0.3 0.860 88.4 60.1 -74.8 -39.0 15.2 -1.4 9.8 358 362 A L T << S+ 0 0 153 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.731 106.5 50.0 -54.4 -25.8 16.9 1.9 10.4 359 363 A K T 4 S+ 0 0 128 -4,-0.3 2,-0.4 -95,-0.1 -1,-0.2 0.757 81.9 99.8 -90.1 -29.6 13.4 3.3 10.8 360 364 A D >< - 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0 0 57 -2,-0.3 4,-1.6 1,-0.1 5,-0.2 -0.219 39.5-103.6 -64.1 156.5 26.0 -1.4 9.0 372 376 A K H > S+ 0 0 103 1,-0.2 4,-1.2 2,-0.2 5,-0.2 0.816 120.9 57.0 -48.3 -32.2 23.6 -1.6 6.1 373 377 A E H >> S+ 0 0 71 2,-0.2 4,-2.6 1,-0.2 3,-1.1 0.999 103.8 43.5 -63.7 -72.8 25.8 -4.4 4.8 374 378 A D H 34 S+ 0 0 50 1,-0.3 4,-0.3 2,-0.2 -1,-0.2 0.728 113.1 54.0 -52.5 -29.3 25.8 -6.9 7.7 375 379 A I H 3X S+ 0 0 15 -4,-1.6 4,-1.1 2,-0.2 -1,-0.3 0.837 110.0 45.0 -77.9 -34.8 22.0 -6.6 8.3 376 380 A V H XX S+ 0 0 24 -4,-1.2 4,-1.7 -3,-1.1 3,-0.5 0.899 110.2 57.1 -66.7 -40.7 21.2 -7.4 4.6 377 381 A K H 3X S+ 0 0 60 -4,-2.6 4,-1.8 1,-0.3 -2,-0.2 0.664 100.7 58.5 -62.7 -17.9 23.7 -10.2 5.1 378 382 A I H 3> S+ 0 0 7 -4,-0.3 4,-2.1 -5,-0.3 -1,-0.3 0.848 101.7 52.5 -77.1 -38.0 21.5 -11.3 7.9 379 383 A F H < S+ 0 0 59 -4,-1.7 3,-0.7 2,-0.2 -2,-0.2 0.923 110.4 50.6 -65.6 -47.1 20.8 -13.8 3.4 381 385 A E H 3< S+ 0 0 53 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.844 104.0 60.5 -56.0 -34.1 21.8 -15.8 6.5 382 386 A A H 3< 0 0 1 -4,-2.1 -42,-0.9 1,-0.2 -1,-0.3 0.824 360.0 360.0 -63.7 -33.1 18.1 -16.0 7.0 383 387 A Y << 0 0 98 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.748 360.0 360.0 -76.1 360.0 17.9 -17.9 3.7