==== 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 05-JUL-05 2A7P . COMPND 2 MOLECULE: (S)-MANDELATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR N.SUKUMAR,Y.XU,B.MITRA,F.S.MATHEWS . 353 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15873.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 2.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 21 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 115 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.0 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 0 0 2 1 3 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 3 0 3 2 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 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 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 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 4 A N 0 0 170 0, 0.0 2,-0.7 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 80.9 95.1 73.3 8.8 2 5 A L + 0 0 47 1,-0.1 3,-0.1 6,-0.0 4,-0.0 -0.830 360.0 135.0-115.5 92.2 92.7 73.1 11.7 3 6 A F + 0 0 148 -2,-0.7 2,-0.3 1,-0.1 -1,-0.1 0.439 67.0 19.3-117.2 -3.8 94.7 73.0 14.9 4 7 A N S >> S- 0 0 33 -3,-0.2 4,-1.0 1,-0.1 3,-0.6 -0.958 84.5 -93.8-156.6 170.9 92.8 75.4 17.2 5 8 A V H >> S+ 0 0 6 280,-0.4 4,-1.6 -2,-0.3 3,-0.6 0.866 119.4 60.4 -57.9 -40.7 89.4 77.1 17.7 6 9 A E H 3> S+ 0 0 75 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.865 99.5 56.4 -57.5 -37.5 90.7 80.2 15.8 7 10 A D H <> S+ 0 0 32 -3,-0.6 4,-2.1 1,-0.2 -1,-0.3 0.852 106.6 50.5 -63.8 -32.8 91.2 78.1 12.7 8 11 A Y H > - 0 0 82 0, 0.0 4,-2.7 0, 0.0 3,-0.7 -0.550 37.7-115.7 -68.0 139.9 76.9 84.4 4.7 18 21 A K H 3> S+ 0 0 136 1,-0.3 4,-3.2 2,-0.2 5,-0.3 0.896 115.4 56.2 -42.1 -51.4 78.3 87.6 6.1 19 22 A M H 3> S+ 0 0 76 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.887 111.4 41.7 -49.9 -48.1 75.0 88.4 7.7 20 23 A V H <> S+ 0 0 14 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.914 113.1 53.6 -68.6 -42.6 75.0 85.1 9.6 21 24 A Y H X S+ 0 0 13 -4,-2.7 4,-3.3 1,-0.2 5,-0.4 0.924 109.7 48.3 -57.5 -45.5 78.6 85.4 10.5 22 25 A D H X S+ 0 0 9 -4,-3.2 4,-2.4 -5,-0.3 -1,-0.2 0.877 107.9 54.7 -63.5 -37.7 78.1 88.8 12.0 23 26 A Y H < S+ 0 0 26 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.932 116.2 39.6 -60.2 -42.8 75.1 87.6 14.0 24 27 A L H < S+ 0 0 5 -4,-2.3 -2,-0.2 1,-0.1 -1,-0.2 0.940 125.6 32.1 -70.7 -51.8 77.4 84.9 15.4 25 28 A E H < S+ 0 0 40 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.776 96.3 106.0 -81.1 -29.2 80.6 86.9 16.0 26 29 A G < - 0 0 2 -4,-2.4 2,-0.2 -5,-0.4 136,-0.1 0.018 45.4-170.6 -56.1 157.7 79.1 90.3 16.7 27 30 A G - 0 0 1 2,-0.2 137,-0.4 134,-0.1 228,-0.3 -0.724 34.8 -61.0-134.9-175.5 78.9 92.0 20.1 28 31 A A S > S- 0 0 1 226,-2.2 3,-2.4 -2,-0.2 5,-0.3 -0.457 85.0 -47.1 -77.0 145.2 77.3 95.0 21.7 29 32 A E T 3 S+ 0 0 86 132,-2.8 -2,-0.2 1,-0.3 134,-0.1 0.021 130.6 3.7 35.8-116.9 78.1 98.6 20.6 30 33 A D T 3 S- 0 0 97 1,-0.1 -1,-0.3 133,-0.0 -2,-0.1 0.677 92.5-128.9 -69.9 -16.9 81.9 99.2 20.2 31 34 A E <> + 0 0 43 -3,-2.4 4,-0.9 223,-0.1 -2,-0.1 0.843 67.3 134.5 70.1 33.9 82.6 95.6 21.0 32 35 A Y H > + 0 0 154 -4,-0.3 4,-2.6 2,-0.2 5,-0.1 0.764 67.0 65.1 -78.5 -26.1 85.1 96.5 23.6 33 36 A G H > S+ 0 0 2 -5,-0.3 4,-2.4 2,-0.2 5,-0.1 0.937 100.3 44.6 -60.2 -52.2 83.4 93.9 25.7 34 37 A V H > S+ 0 0 32 220,-0.4 4,-1.2 2,-0.2 -1,-0.2 0.873 113.5 51.4 -62.7 -37.5 84.3 90.9 23.6 35 38 A K H >X S+ 0 0 119 -4,-0.9 4,-2.8 1,-0.2 3,-0.6 0.943 110.7 49.6 -63.5 -44.5 87.9 92.1 23.3 36 39 A H H 3X S+ 0 0 57 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.890 103.0 59.6 -61.2 -40.7 88.0 92.5 27.1 37 40 A N H 3< S+ 0 0 3 -4,-2.4 -1,-0.2 1,-0.2 4,-0.2 0.835 113.3 39.9 -56.4 -34.2 86.6 88.9 27.6 38 41 A R H X< S+ 0 0 84 -4,-1.2 3,-1.3 -3,-0.6 4,-0.2 0.923 114.3 50.7 -79.7 -50.5 89.7 87.7 25.7 39 42 A D H >< S+ 0 0 70 -4,-2.8 3,-2.4 1,-0.2 4,-0.3 0.822 93.9 72.6 -58.2 -38.2 92.3 90.1 27.2 40 43 A V G >< S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.3 -1,-0.2 0.756 86.4 67.0 -52.9 -25.9 91.3 89.3 30.8 41 44 A F G X S+ 0 0 0 -3,-1.3 3,-1.1 1,-0.3 -1,-0.3 0.715 88.8 64.5 -70.2 -19.6 93.0 85.9 30.5 42 45 A Q G < S+ 0 0 106 -3,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.553 80.8 80.6 -79.8 -6.2 96.4 87.5 30.1 43 46 A Q G < S+ 0 0 92 -3,-1.4 310,-3.2 -4,-0.3 2,-0.4 0.513 94.8 55.3 -75.0 -3.5 96.1 88.8 33.7 44 47 A W E < -A 352 0A 22 -3,-1.1 2,-0.3 308,-0.2 308,-0.2 -0.993 63.6-179.5-134.3 139.1 97.1 85.3 34.8 45 48 A R E -A 351 0A 136 306,-2.2 306,-2.3 -2,-0.4 2,-0.2 -0.916 29.7-100.5-132.5 158.7 100.1 83.1 33.9 46 49 A F E -A 350 0A 58 -2,-0.3 304,-0.2 304,-0.2 303,-0.1 -0.528 16.6-168.1 -87.0 147.6 101.2 79.6 34.9 47 50 A K - 0 0 117 302,-1.8 303,-0.1 -2,-0.2 290,-0.0 -0.816 28.1-150.5-129.4 83.4 103.7 78.5 37.5 48 51 A P - 0 0 49 0, 0.0 2,-0.7 0, 0.0 290,-0.2 -0.140 9.8-129.3 -55.8 149.7 104.1 74.8 36.7 49 52 A K - 0 0 76 288,-2.6 3,-0.4 3,-0.0 300,-0.0 -0.923 32.5-149.7-105.2 108.6 104.9 72.2 39.4 50 53 A R + 0 0 167 -2,-0.7 3,-0.1 1,-0.2 287,-0.0 -0.199 66.8 29.2 -77.9 169.2 107.9 70.2 38.1 51 54 A L S S+ 0 0 184 1,-0.2 2,-0.4 -2,-0.0 -1,-0.2 0.844 82.1 139.4 49.4 41.2 108.9 66.6 38.8 52 55 A V - 0 0 58 -3,-0.4 2,-0.9 283,-0.1 -1,-0.2 -0.918 62.4-111.9-110.4 137.7 105.3 65.6 39.3 53 56 A D + 0 0 113 -2,-0.4 3,-0.2 1,-0.2 -3,-0.0 -0.608 47.6 159.6 -74.8 108.0 104.2 62.3 37.8 54 57 A V + 0 0 32 -2,-0.9 3,-0.2 1,-0.1 -1,-0.2 0.027 36.8 113.1-116.2 25.0 101.8 63.2 35.1 55 58 A S S S+ 0 0 76 1,-0.2 2,-0.5 280,-0.0 -1,-0.1 0.749 82.4 43.4 -68.2 -22.7 102.1 59.9 33.2 56 59 A R S S- 0 0 204 -3,-0.2 2,-0.3 2,-0.0 -1,-0.2 -0.916 79.1-179.6-127.6 105.1 98.5 59.2 34.1 57 60 A R - 0 0 99 -2,-0.5 2,-0.4 -3,-0.2 284,-0.2 -0.719 12.0-160.6-107.1 154.7 96.1 62.2 33.8 58 61 A S B +b 341 0B 43 282,-2.7 284,-2.7 -2,-0.3 285,-0.3 -0.972 18.2 174.4-139.2 123.3 92.4 62.5 34.4 59 62 A L + 0 0 15 -2,-0.4 -1,-0.1 282,-0.2 9,-0.1 0.466 47.3 121.2-100.8 -7.3 90.0 65.2 33.1 60 63 A Q + 0 0 81 10,-0.2 2,-0.3 7,-0.1 283,-0.2 -0.213 36.6 162.7 -55.5 147.9 86.9 63.6 34.6 61 64 A A E -C 68 0C 10 7,-1.9 7,-1.9 9,-0.1 2,-0.3 -0.964 38.6-109.8-168.4 150.5 85.0 65.7 37.1 62 65 A E E -C 67 0C 125 -2,-0.3 2,-0.5 5,-0.2 5,-0.3 -0.667 23.4-166.6 -87.0 139.5 81.7 66.1 38.8 63 66 A V E > S-C 66 0C 1 3,-2.8 3,-1.9 -2,-0.3 237,-0.0 -0.985 81.7 -16.9-126.7 114.1 79.4 68.9 37.8 64 67 A L T 3 S- 0 0 15 -2,-0.5 -1,-0.1 1,-0.3 3,-0.1 0.827 131.8 -52.8 57.4 31.9 76.5 69.5 40.2 65 68 A G T 3 S+ 0 0 54 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.194 118.0 107.5 92.9 -18.1 77.3 66.0 41.6 66 69 A K E < -C 63 0C 86 -3,-1.9 -3,-2.8 -5,-0.0 -1,-0.2 -0.830 67.4-127.7 -99.0 130.3 77.1 64.2 38.2 67 70 A R E +C 62 0C 172 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.480 31.2 173.5 -76.8 143.8 80.4 63.0 36.7 68 71 A Q E -C 61 0C 14 -7,-1.9 -7,-1.9 -2,-0.2 32,-0.2 -0.954 46.4 -99.1-144.2 159.3 81.2 63.9 33.1 69 72 A S S S- 0 0 25 30,-1.6 -10,-0.2 -2,-0.3 31,-0.1 0.784 100.3 -6.1 -51.8 -34.0 84.3 63.3 30.9 70 73 A M S S- 0 0 2 29,-0.3 2,-2.9 2,-0.2 -10,-0.2 -0.988 78.8 -93.0-160.9 156.7 85.5 66.9 31.4 71 74 A P S S+ 0 0 4 0, 0.0 230,-2.3 0, 0.0 2,-0.3 -0.231 88.5 103.0 -70.2 53.6 84.5 70.2 33.0 72 75 A L E -d 301 0D 0 -2,-2.9 2,-0.3 228,-0.2 -2,-0.2 -0.946 43.4-178.5-135.4 157.3 83.0 71.6 29.8 73 76 A L E -d 302 0D 0 228,-1.6 230,-3.8 -2,-0.3 2,-0.9 -0.989 34.1-118.2-149.3 149.3 79.5 72.1 28.4 74 77 A I E -de 303 102D 2 27,-1.6 29,-2.1 -2,-0.3 230,-0.2 -0.856 45.3-142.2 -90.5 110.6 78.1 73.4 25.1 75 78 A G - 0 0 3 228,-2.2 2,-0.4 -2,-0.9 30,-0.1 -0.138 25.7 -77.3 -69.2 169.1 76.1 76.4 26.4 76 79 A P + 0 0 15 0, 0.0 2,-0.4 0, 0.0 28,-0.2 -0.506 52.9 171.0 -73.2 122.1 72.7 77.6 25.2 77 80 A T > - 0 0 28 26,-0.4 3,-0.5 -2,-0.4 28,-0.4 -0.999 26.2-126.8-135.6 133.3 72.8 79.6 21.9 78 81 A A T 3 S+ 0 0 25 -2,-0.4 30,-0.2 1,-0.2 28,-0.0 -0.480 81.5 15.3 -81.7 148.4 69.9 80.7 19.8 79 82 A L T > + 0 0 12 28,-1.5 3,-1.9 -2,-0.2 4,-0.5 0.807 63.1 156.8 63.2 39.0 69.3 80.0 16.1 80 83 A N G X> + 0 0 3 -3,-0.5 4,-1.4 1,-0.3 3,-1.1 0.770 68.0 70.3 -62.7 -23.9 71.9 77.3 15.7 81 84 A G G 34 S+ 0 0 8 1,-0.3 -1,-0.3 2,-0.2 5,-0.1 0.690 90.7 59.9 -67.2 -17.0 69.9 76.1 12.7 82 85 A A G <4 S+ 0 0 17 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.719 104.0 49.9 -82.0 -22.2 71.1 79.2 10.9 83 86 A L T <4 S- 0 0 10 -3,-1.1 -2,-0.2 -4,-0.5 -1,-0.2 0.818 132.0 -13.0 -83.8 -32.9 74.7 78.1 11.2 84 87 A W S >< S- 0 0 91 -4,-1.4 3,-1.6 230,-0.1 -1,-0.4 -0.952 87.3 -78.5-166.7 145.9 74.2 74.6 9.9 85 88 A P T 3 S- 0 0 94 0, 0.0 5,-0.2 0, 0.0 -3,-0.1 -0.240 117.1 -1.0 -52.8 136.0 71.2 72.4 9.2 86 89 A K T 3> S+ 0 0 147 -5,-0.1 4,-2.4 1,-0.1 3,-0.3 0.867 85.7 166.8 47.6 40.3 69.7 70.8 12.4 87 90 A G H <> + 0 0 0 -3,-1.6 4,-2.2 1,-0.2 5,-0.2 0.876 66.8 57.4 -51.0 -44.7 72.5 72.7 14.2 88 91 A D H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.925 110.4 43.0 -54.6 -47.8 70.9 72.1 17.6 89 92 A L H > S+ 0 0 8 -3,-0.3 4,-2.7 1,-0.2 5,-0.2 0.920 110.1 55.6 -66.0 -44.8 70.9 68.3 17.1 90 93 A A H X S+ 0 0 7 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.866 111.5 46.2 -54.9 -38.1 74.5 68.3 15.6 91 94 A L H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.953 111.3 49.0 -70.6 -51.6 75.6 70.1 18.8 92 95 A A H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.883 111.9 50.7 -57.1 -39.8 73.8 67.8 21.3 93 96 A R H X S+ 0 0 98 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.877 111.0 46.2 -68.3 -37.8 75.2 64.7 19.6 94 97 A A H X S+ 0 0 1 -4,-1.5 4,-1.7 -5,-0.2 -1,-0.2 0.868 114.0 50.1 -70.7 -36.7 78.8 65.9 19.6 95 98 A A H X>S+ 0 0 0 -4,-2.5 5,-2.2 2,-0.2 4,-0.9 0.970 112.0 46.5 -63.8 -52.6 78.4 66.9 23.2 96 99 A T H ><5S+ 0 0 37 -4,-2.9 3,-0.7 1,-0.3 -2,-0.2 0.884 112.0 51.5 -57.3 -40.8 76.9 63.5 24.1 97 100 A K H 3<5S+ 0 0 118 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.820 109.6 50.2 -66.6 -30.3 79.7 61.8 22.2 98 101 A A H 3<5S- 0 0 22 -4,-1.7 -1,-0.2 -3,-0.4 -2,-0.2 0.595 117.5-115.6 -83.6 -10.2 82.2 63.8 24.1 99 102 A G T <<5S+ 0 0 33 -4,-0.9 -30,-1.6 -3,-0.7 -29,-0.3 0.721 77.1 111.4 84.8 21.9 80.6 62.9 27.4 100 103 A I < - 0 0 4 -5,-2.2 -1,-0.3 -32,-0.2 -2,-0.2 -0.899 68.7 -93.8-127.5 158.3 79.5 66.3 28.4 101 104 A P - 0 0 2 0, 0.0 -27,-1.6 0, 0.0 2,-0.4 -0.083 27.5-148.5 -64.5 164.9 76.1 68.1 28.7 102 105 A F E -ef 74 123D 1 20,-1.8 22,-3.1 -29,-0.2 2,-0.6 -0.997 6.6-145.6-135.7 137.1 74.3 70.2 26.1 103 106 A V E - f 0 124D 1 -29,-2.1 2,-0.5 -2,-0.4 -26,-0.4 -0.925 8.7-148.1-111.8 119.9 72.0 73.2 26.8 104 107 A L E - f 0 125D 0 20,-3.0 22,-2.8 -2,-0.6 2,-0.1 -0.726 18.4-131.0 -87.7 126.4 69.1 73.8 24.6 105 108 A S > - 0 0 2 -2,-0.5 3,-1.4 -28,-0.4 22,-0.1 -0.406 13.7-125.6 -74.3 148.8 68.1 77.5 24.2 106 109 A T T 3 S+ 0 0 1 1,-0.3 74,-0.3 -2,-0.1 -1,-0.1 0.814 116.2 52.6 -61.7 -28.1 64.5 78.6 24.6 107 110 A A T 3 S+ 0 0 17 72,-0.1 -28,-1.5 73,-0.1 -1,-0.3 -0.176 84.1 138.7-100.8 39.0 65.1 80.1 21.2 108 111 A S < - 0 0 0 -3,-1.4 72,-0.7 -30,-0.2 71,-0.5 -0.365 58.9-131.3 -80.3 163.4 66.3 76.9 19.5 109 112 A N S S+ 0 0 24 69,-0.2 2,-0.4 70,-0.1 68,-0.2 0.477 95.6 60.1 -92.1 -3.5 65.3 75.8 16.0 110 113 A M S S- 0 0 20 68,-0.0 -2,-0.1 -24,-0.0 70,-0.1 -0.995 92.8-116.4-125.6 127.4 64.5 72.3 17.3 111 114 A S > - 0 0 1 -2,-0.4 4,-2.1 68,-0.1 5,-0.3 -0.148 23.4-109.4 -63.5 155.8 61.9 71.8 20.0 112 115 A I H > S+ 0 0 1 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.876 117.3 45.8 -48.2 -46.2 62.5 70.5 23.5 113 116 A E H > S+ 0 0 68 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.930 108.1 52.5 -69.4 -48.7 60.7 67.3 22.7 114 117 A D H > S+ 0 0 49 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.894 111.6 47.3 -57.0 -41.7 62.2 66.5 19.3 115 118 A L H >X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 3,-0.5 0.952 110.3 51.1 -64.2 -49.7 65.7 66.8 20.6 116 119 A A H 3< S+ 0 0 26 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.801 111.7 49.9 -56.7 -31.1 65.0 64.6 23.7 117 120 A R H 3< S+ 0 0 169 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.775 117.4 38.7 -79.4 -28.6 63.6 62.0 21.3 118 121 A Q H << S+ 0 0 61 -4,-1.5 2,-0.4 -3,-0.5 -2,-0.2 0.448 118.3 47.8-102.1 -1.7 66.6 62.1 19.0 119 122 A C < - 0 0 11 -4,-1.5 -1,-0.2 -5,-0.1 4,-0.1 -0.980 49.9-173.3-145.1 130.2 69.3 62.4 21.7 120 123 A D + 0 0 152 -2,-0.4 -4,-0.1 -3,-0.1 3,-0.1 0.176 52.8 108.9-106.5 16.5 70.0 60.5 24.9 121 124 A G S S- 0 0 23 1,-0.1 2,-0.9 -29,-0.0 -2,-0.1 -0.046 90.1 -66.1 -77.9-170.2 72.9 62.5 26.3 122 125 A D - 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0 0 5 -5,-2.3 -1,-0.3 -6,-0.2 -18,-0.2 -0.134 41.9-147.9 -53.5 146.0 69.6 77.9 43.2 245 248 A D S S- 0 0 31 -20,-2.8 2,-0.3 1,-0.3 -19,-0.2 0.568 76.3 -25.1 -90.4 -12.0 71.8 74.8 43.1 246 249 A G E -i 226 0D 0 -21,-0.9 -19,-1.2 30,-0.1 2,-0.3 -0.965 63.6-121.2 178.7 175.1 74.5 76.9 41.4 247 250 A V E -ij 227 278D 0 30,-1.9 32,-3.3 -2,-0.3 2,-0.5 -0.919 7.9-137.7-136.5 162.1 75.2 79.8 39.1 248 251 A I E -ij 228 279D 0 -21,-2.8 -19,-1.8 -2,-0.3 -18,-1.2 -0.936 19.1-150.2-122.6 104.5 76.7 80.7 35.8 249 252 A L E +ij 230 280D 0 30,-2.9 32,-1.5 -2,-0.5 2,-0.3 -0.603 40.9 132.1 -73.2 127.0 78.8 83.8 35.8 250 253 A S - 0 0 0 -20,-1.9 32,-0.1 -2,-0.4 -2,-0.1 -0.975 57.5-145.0-171.3 158.5 78.7 85.4 32.4 251 254 A N >>> - 0 0 9 -2,-0.3 5,-0.8 30,-0.2 3,-0.7 -0.122 65.4 -99.5-117.6 30.4 78.3 88.6 30.3 252 255 A H G >45S- 0 0 28 1,-0.3 3,-1.2 2,-0.2 30,-0.1 0.872 74.7 -60.1 57.0 40.8 76.5 86.7 27.5 253 256 A G G 345S- 0 0 11 1,-0.3 -1,-0.3 2,-0.1 -219,-0.1 0.878 96.1 -62.6 56.1 39.1 79.7 86.6 25.4 254 257 A G G <45S+ 0 0 1 -3,-0.7 -226,-2.2 -221,-0.1 -220,-0.4 0.744 112.4 116.4 59.3 28.5 79.9 90.4 25.4 255 258 A R T <<5 + 0 0 28 -3,-1.2 -3,-0.1 -4,-0.7 3,-0.1 0.505 69.8 43.8-105.3 -4.5 76.6 90.6 23.5 256 259 A Q S - 0 0 112 -6,-0.4 3,-1.9 -97,-0.1 -1,-0.3 -0.926 60.5-153.2-141.0 109.5 76.4 95.3 27.6 258 261 A D T 3 S+ 0 0 4 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.836 94.7 48.0 -52.1 -39.5 79.7 96.4 26.1 259 262 A C T 3 S+ 0 0 110 -227,-0.1 -1,-0.3 -226,-0.0 2,-0.0 0.316 81.0 127.3 -90.6 12.6 81.1 97.8 29.3 260 263 A A < - 0 0 14 -3,-1.9 -9,-0.1 -9,-0.1 -3,-0.0 -0.310 65.6-108.9 -65.1 147.8 80.2 94.8 31.5 261 264 A I - 0 0 56 -30,-0.1 -1,-0.1 1,-0.1 -224,-0.1 -0.279 36.4-101.4 -69.2 166.2 83.1 93.3 33.5 262 265 A S > - 0 0 0 1,-0.1 3,-2.0 -226,-0.1 4,-0.3 -0.710 26.9-125.4 -84.8 142.1 84.4 89.9 32.5 263 266 A P G > S+ 0 0 0 0, 0.0 3,-1.6 0, 0.0 4,-0.5 0.753 108.6 73.2 -62.0 -18.4 83.0 87.2 34.8 264 267 A M G > S+ 0 0 4 1,-0.3 3,-0.6 18,-0.2 4,-0.5 0.809 86.0 66.8 -62.2 -26.7 86.6 86.2 35.4 265 268 A E G < S+ 0 0 85 -3,-2.0 -1,-0.3 1,-0.2 4,-0.1 0.662 112.7 27.7 -69.1 -18.2 86.8 89.4 37.4 266 269 A V G <> S+ 0 0 18 -3,-1.6 4,-2.1 -4,-0.3 -1,-0.2 0.229 91.8 101.9-128.1 14.6 84.4 88.1 40.1 267 270 A L H <> S+ 0 0 0 -3,-0.6 4,-2.3 -4,-0.5 5,-0.2 0.940 83.6 44.1 -65.0 -52.1 85.0 84.3 39.8 268 271 A A H > S+ 0 0 52 -4,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.914 116.2 48.1 -61.0 -43.7 87.2 83.8 42.9 269 272 A Q H > S+ 0 0 92 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.893 112.0 48.6 -65.8 -39.2 85.0 86.0 45.0 270 273 A S H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.4 0.879 111.7 50.9 -67.6 -37.0 81.8 84.3 43.9 271 274 A V H X S+ 0 0 41 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.916 112.5 45.9 -66.0 -41.8 83.4 80.9 44.6 272 275 A A H < S+ 0 0 85 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.843 118.2 41.8 -71.2 -34.5 84.5 82.0 48.1 273 276 A K H < S+ 0 0 91 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.917 116.5 42.2 -81.4 -45.0 81.2 83.5 49.0 274 277 A T H < S- 0 0 14 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.873 76.4-155.7 -72.7 -38.6 78.6 81.1 47.7 275 278 A G < + 0 0 64 -4,-1.4 -4,-0.1 -5,-0.4 -3,-0.1 0.704 65.0 100.5 67.5 15.8 80.3 77.9 48.7 276 279 A K S S- 0 0 90 -6,-0.3 -1,-0.3 -5,-0.1 -2,-0.1 -0.852 89.5 -61.9-129.0 165.4 78.3 76.4 45.9 277 280 A P - 0 0 22 0, 0.0 -30,-1.9 0, 0.0 2,-0.5 -0.209 48.5-169.4 -50.1 123.9 79.0 75.4 42.2 278 281 A V E -j 247 0D 2 19,-0.4 21,-2.5 -32,-0.2 22,-0.4 -0.953 5.7-175.7-120.9 108.0 80.0 78.4 40.2 279 282 A L E -j 248 0D 0 -32,-3.3 -30,-2.9 -2,-0.5 2,-0.3 -0.585 6.5-165.4 -98.3 166.6 80.2 77.8 36.4 280 283 A I E +jk 249 301D 0 20,-1.9 22,-2.6 -32,-0.3 2,-0.3 -0.986 17.3 165.8-153.0 158.1 81.3 80.3 33.9 281 284 A D + 0 0 15 -32,-1.5 -30,-0.2 -2,-0.3 22,-0.1 -0.902 29.2 101.6-156.0-179.5 81.5 81.3 30.2 282 285 A S S S+ 0 0 9 20,-0.4 -18,-0.2 -2,-0.3 -1,-0.1 0.791 89.4 16.3 96.4 96.0 82.3 84.3 27.9 283 286 A G S S+ 0 0 3 1,-0.3 2,-0.2 -21,-0.1 -242,-0.1 0.257 77.4 144.8 104.1 -12.3 85.6 84.6 26.1 284 287 A F + 0 0 4 18,-0.2 22,-0.4 1,-0.2 -1,-0.3 -0.429 6.4 133.9 -67.3 126.7 86.9 81.0 26.4 285 288 A R + 0 0 40 1,-0.3 -280,-0.4 -2,-0.2 2,-0.3 0.503 58.7 53.6-139.5 -33.2 88.8 79.9 23.3 286 289 A R S >> S- 0 0 115 1,-0.1 4,-1.7 -282,-0.1 3,-0.8 -0.814 78.2-121.7-112.0 152.9 92.0 78.1 24.5 287 290 A G H 3> S+ 0 0 0 -2,-0.3 4,-2.6 1,-0.3 5,-0.2 0.855 114.9 60.1 -58.0 -34.4 92.4 75.2 27.0 288 291 A S H 3> S+ 0 0 33 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.848 100.6 52.8 -63.3 -35.4 94.6 77.6 29.0 289 292 A D H <> S+ 0 0 3 -3,-0.8 4,-1.8 2,-0.2 -1,-0.2 0.950 111.7 48.1 -62.3 -47.3 91.7 80.0 29.4 290 293 A I H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.886 111.2 48.3 -58.4 -46.8 89.6 77.0 30.7 291 294 A V H X S+ 0 0 0 -4,-2.6 4,-3.6 2,-0.2 5,-0.2 0.883 107.8 55.8 -65.5 -39.1 92.3 75.8 33.1 292 295 A K H X S+ 0 0 10 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.926 110.6 44.2 -60.4 -44.0 92.8 79.3 34.6 293 296 A A H <>S+ 0 0 0 -4,-1.8 5,-2.4 2,-0.2 4,-0.2 0.912 115.4 48.7 -66.8 -40.8 89.1 79.6 35.4 294 297 A L H ><5S+ 0 0 15 -4,-2.2 3,-2.0 1,-0.2 -2,-0.2 0.924 108.4 53.1 -63.6 -45.2 89.1 76.0 36.8 295 298 A A H 3<5S+ 0 0 2 -4,-3.6 -1,-0.2 1,-0.3 -2,-0.2 0.806 106.3 55.9 -59.9 -28.8 92.2 76.8 38.9 296 299 A L T 3<5S- 0 0 23 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.480 132.1 -89.6 -83.5 -2.8 90.3 79.8 40.2 297 300 A G T < 5S+ 0 0 35 -3,-2.0 -19,-0.4 1,-0.3 -3,-0.2 0.358 72.5 150.1 115.1 -7.1 87.4 77.6 41.4 298 301 A A < - 0 0 9 -5,-2.4 -1,-0.3 1,-0.1 -19,-0.2 -0.304 40.2-146.3 -59.5 143.1 85.0 77.4 38.5 299 302 A E S S- 0 0 59 -21,-2.5 2,-0.3 1,-0.3 -20,-0.2 0.833 73.6 -23.7 -78.7 -34.1 83.1 74.1 38.5 300 303 A A - 0 0 0 -22,-0.4 -20,-1.9 -7,-0.1 2,-0.4 -0.965 61.3-118.4-170.4 160.2 83.0 73.9 34.7 301 304 A V E -dk 72 280D 0 -230,-2.3 -228,-1.6 -2,-0.3 2,-0.5 -0.933 18.5-143.7-114.6 133.8 83.2 76.2 31.6 302 305 A L E -d 73 0D 3 -22,-2.6 -20,-0.4 -2,-0.4 2,-0.4 -0.814 16.5-139.6 -94.8 132.4 80.3 76.6 29.1 303 306 A L E +d 74 0D 3 -230,-3.8 -228,-2.2 -2,-0.5 -18,-0.1 -0.771 29.2 163.2 -93.9 136.0 81.4 77.0 25.5 304 307 A G S > S+ 0 0 27 -2,-0.4 4,-1.3 -20,-0.3 3,-0.1 0.590 73.2 8.3-111.6 -92.1 79.6 79.5 23.3 305 308 A R H > S+ 0 0 19 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.850 117.9 71.3 -63.5 -36.5 81.1 80.6 20.0 306 309 A A H >> S+ 0 0 0 -22,-0.4 4,-1.0 1,-0.2 3,-0.6 0.932 106.7 34.3 -46.0 -62.3 84.0 78.1 20.2 307 310 A T H 3> S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.822 112.9 62.7 -66.7 -28.9 81.9 75.1 19.4 308 311 A L H 3X S+ 0 0 10 -4,-1.3 4,-3.1 1,-0.2 5,-0.3 0.841 97.5 57.1 -64.9 -30.7 79.7 77.1 17.1 309 312 A Y H X S- 0 0 88 -4,-2.5 4,-1.5 1,-0.3 3,-0.6 0.031 86.8-132.3-135.6 32.3 81.9 71.5 9.4 315 318 A G H >X S- 0 0 0 -4,-2.7 4,-1.8 1,-0.2 3,-0.6 -0.107 75.6 -12.8 53.5-149.2 78.6 70.7 11.1 316 319 A E H 3> S+ 0 0 57 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.875 139.9 52.0 -51.5 -46.5 78.5 67.9 13.6 317 320 A T H <> S+ 0 0 74 -3,-0.6 4,-2.3 1,-0.2 -1,-0.3 0.853 106.8 56.9 -60.7 -32.9 82.0 66.5 12.7 318 321 A G H S+ 0 0 0 -4,-2.8 5,-2.4 1,-0.2 4,-0.7 0.937 111.4 48.5 -58.3 -45.8 97.3 69.9 32.9 335 338 A A H ><5S+ 0 0 17 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.936 109.3 52.9 -58.4 -49.2 100.5 67.9 32.1 336 339 A Q H 3<5S+ 0 0 117 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.836 112.2 43.3 -57.6 -39.3 102.5 71.0 31.5 337 340 A I H 3<5S- 0 0 2 -4,-2.1 -288,-2.6 -289,-0.2 -1,-0.3 0.484 114.7-114.0 -88.3 -1.3 101.6 72.6 34.9 338 341 A G T <<5S+ 0 0 4 -3,-1.1 -3,-0.2 -4,-0.7 -2,-0.1 0.809 77.2 125.5 76.7 29.6 102.1 69.4 36.8 339 342 A C < + 0 0 0 -5,-2.4 -1,-0.1 -6,-0.2 -2,-0.1 -0.740 30.2 176.0-121.1 80.8 98.4 68.9 37.8 340 343 A P + 0 0 33 0, 0.0 -282,-2.7 0, 0.0 2,-0.6 0.771 69.1 57.8 -54.9 -32.6 97.6 65.3 36.5 341 344 A D B > S-b 58 0B 56 -284,-0.2 3,-2.5 1,-0.1 -282,-0.2 -0.916 74.0-150.7-107.9 117.3 94.1 65.4 38.1 342 345 A I G > S+ 0 0 9 -284,-2.7 3,-1.2 -2,-0.6 -1,-0.1 0.754 95.1 64.9 -56.5 -24.9 91.9 68.2 36.9 343 346 A T G 3 S+ 0 0 91 -285,-0.3 -1,-0.3 1,-0.2 -284,-0.1 0.488 93.0 62.9 -79.1 0.2 90.1 68.2 40.2 344 347 A S G < S+ 0 0 66 -3,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.343 73.0 128.4-103.3 4.3 93.3 69.2 42.0 345 348 A L < + 0 0 24 -3,-1.2 -53,-0.0 -4,-0.2 -3,-0.0 -0.282 30.3 159.4 -60.8 145.4 93.5 72.6 40.3 346 349 A S > - 0 0 32 -50,-0.0 3,-1.4 -49,-0.0 -50,-0.1 -0.963 58.3 -87.4-158.0 170.7 94.0 75.6 42.6 347 350 A P G > S+ 0 0 83 0, 0.0 3,-1.9 0, 0.0 -51,-0.1 0.693 109.8 84.6 -59.5 -15.5 95.2 79.2 42.7 348 351 A D G 3 S+ 0 0 109 1,-0.3 -3,-0.1 -53,-0.1 -53,-0.0 0.858 83.9 53.8 -53.1 -43.3 98.6 77.8 43.4 349 352 A Y G < S+ 0 0 21 -3,-1.4 -302,-1.8 -54,-0.1 2,-0.3 0.400 99.3 86.7 -76.9 5.4 99.4 77.2 39.7 350 353 A L E < -A 46 0A 18 -3,-1.9 2,-0.4 -304,-0.2 -304,-0.2 -0.769 55.5-161.9-113.0 155.2 98.6 80.8 38.8 351 354 A Q E -A 45 0A 76 -306,-2.3 -306,-2.2 -2,-0.3 2,-0.4 -0.982 23.2-129.6-132.8 119.8 100.5 84.1 38.8 352 355 A N E A 44 0A 118 -2,-0.4 -308,-0.2 -308,-0.2 -309,-0.1 -0.547 360.0 360.0 -70.1 120.9 98.7 87.4 38.7 353 356 A E 0 0 133 -310,-3.2 -309,-0.1 -2,-0.4 -1,-0.1 -0.213 360.0 360.0-100.8 360.0 100.1 89.6 35.9