==== 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 14-JUN-01 1JDJ . COMPND 2 MOLECULE: GLYCEROL-3-PHOSPHATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MEXICANA; . AUTHOR S.SURESH,G.WISEDCHAISRI,K.J.KENNEDY,C.L.M.J.VERLINDE,M.H.GEL . 346 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16315.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 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 . 20 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 136 39.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 3.2 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 3 0 0 1 3 2 3 0 0 0 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 1 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 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 9 A K 0 0 170 0, 0.0 174,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 117.4 70.7 44.5 20.7 2 10 A D + 0 0 166 2,-0.0 2,-0.5 173,-0.0 0, 0.0 0.235 360.0 118.5 -85.5 13.7 68.3 42.1 19.0 3 11 A E - 0 0 130 1,-0.1 172,-0.0 0, 0.0 0, 0.0 -0.701 66.3-121.8 -85.4 126.9 68.1 40.2 22.3 4 12 A L - 0 0 39 -2,-0.5 2,-0.4 1,-0.1 172,-0.2 -0.166 15.8-135.5 -66.9 159.9 64.5 40.1 23.7 5 13 A L - 0 0 33 170,-2.5 2,-0.4 173,-0.2 -1,-0.1 -0.965 13.6-159.8-119.2 132.7 63.6 41.4 27.1 6 14 A Y - 0 0 144 -2,-0.4 2,-0.3 24,-0.0 24,-0.2 -0.880 9.9-159.0-111.8 145.9 61.3 39.6 29.5 7 15 A L E -a 30 0A 25 22,-2.7 24,-2.0 -2,-0.4 25,-0.1 -0.762 25.1-134.4-121.8 167.2 59.4 41.2 32.3 8 16 A N E S+ 0 0 104 1,-0.3 24,-1.9 -2,-0.3 2,-0.3 0.855 89.3 11.0 -85.4 -40.5 57.8 40.2 35.6 9 17 A K E -a 32 0A 15 68,-0.2 70,-2.8 22,-0.2 2,-0.3 -0.997 54.8-178.2-146.1 147.8 54.6 42.2 35.0 10 18 A A E -a 33 0A 0 22,-1.9 24,-2.6 -2,-0.3 2,-0.4 -0.982 12.7-154.9-138.1 146.3 52.7 44.1 32.4 11 19 A V E -ab 34 81A 0 69,-2.0 71,-2.4 -2,-0.3 2,-0.5 -0.983 2.2-163.5-127.5 137.6 49.4 46.0 32.7 12 20 A V E -ab 35 82A 0 22,-2.9 24,-2.0 -2,-0.4 2,-0.9 -0.962 5.8-158.3-122.7 114.2 47.0 46.8 29.9 13 21 A F E +ab 36 83A 0 69,-3.1 71,-3.5 -2,-0.5 72,-0.6 -0.815 70.0 54.1 -92.8 106.8 44.3 49.5 30.5 14 22 A G - 0 0 6 22,-1.3 23,-0.1 -2,-0.9 71,-0.1 -0.008 61.2-153.8 133.2 117.9 41.6 48.7 28.0 15 23 A S + 0 0 13 4,-0.1 40,-0.2 -2,-0.1 39,-0.1 0.068 52.1 122.8-105.9 23.1 39.8 45.4 27.6 16 24 A G S > S- 0 0 27 68,-0.2 4,-2.8 1,-0.1 5,-0.3 -0.017 81.3 -85.6 -72.9-174.6 38.8 45.6 24.0 17 25 A A H > S+ 0 0 37 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.938 129.3 42.2 -58.1 -51.6 39.7 43.2 21.2 18 26 A F H > S+ 0 0 38 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.894 114.9 50.9 -64.3 -42.8 43.0 44.8 20.4 19 27 A G H > S+ 0 0 0 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.912 113.1 45.1 -62.5 -43.5 43.9 45.3 24.1 20 28 A T H X S+ 0 0 0 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.909 111.1 54.1 -66.7 -41.5 43.1 41.7 24.9 21 29 A A H X S+ 0 0 0 -4,-2.6 4,-1.6 -5,-0.3 -2,-0.2 0.921 109.5 47.8 -57.8 -44.6 45.0 40.5 21.8 22 30 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.786 105.7 58.5 -67.9 -27.6 48.1 42.5 23.1 23 31 A A H X S+ 0 0 0 -4,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.886 104.9 51.4 -67.3 -37.3 47.6 41.0 26.5 24 32 A M H < S+ 0 0 21 -4,-1.9 4,-0.4 2,-0.2 -2,-0.2 0.899 108.5 51.2 -64.7 -41.0 48.0 37.6 24.8 25 33 A V H >< S+ 0 0 2 -4,-1.6 3,-1.3 1,-0.2 -2,-0.2 0.936 111.6 47.0 -60.9 -46.5 51.2 38.9 23.2 26 34 A L H >X S+ 0 0 0 -4,-2.4 3,-2.3 1,-0.3 4,-2.1 0.777 95.7 72.6 -67.5 -28.0 52.6 40.0 26.5 27 35 A S T 3< S+ 0 0 17 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.689 96.9 53.8 -61.6 -14.9 51.7 36.7 28.3 28 36 A K T <4 S+ 0 0 83 -3,-1.3 152,-0.3 -4,-0.4 -1,-0.3 0.454 119.6 30.5 -97.0 -2.7 54.6 35.3 26.3 29 37 A K T <4 S+ 0 0 3 -3,-2.3 -22,-2.7 1,-0.2 2,-0.4 0.406 115.5 59.0-131.2 -7.7 57.1 37.9 27.5 30 38 A C E < -a 7 0A 3 -4,-2.1 -22,-0.2 -24,-0.2 -1,-0.2 -0.991 66.7-143.8-132.3 127.8 55.8 38.7 31.0 31 39 A R E S+ 0 0 197 -24,-2.0 2,-0.4 -2,-0.4 -22,-0.2 0.888 93.9 26.7 -52.8 -41.5 55.3 36.3 33.9 32 40 A E E -a 9 0A 85 -24,-1.9 -22,-1.9 -25,-0.1 2,-0.4 -0.979 65.4-175.4-130.0 139.2 52.1 38.3 34.9 33 41 A V E -ac 10 65A 0 31,-1.9 33,-2.9 -2,-0.4 2,-0.4 -0.977 7.1-163.1-135.5 120.1 49.7 40.4 32.8 34 42 A C E -ac 11 66A 10 -24,-2.6 -22,-2.9 -2,-0.4 2,-0.5 -0.848 2.1-161.3-104.4 138.5 46.8 42.4 34.2 35 43 A V E -ac 12 67A 0 31,-2.3 33,-2.1 -2,-0.4 2,-0.3 -0.943 14.1-143.4-121.6 109.6 44.0 43.7 32.1 36 44 A W E +ac 13 68A 35 -24,-2.0 -22,-1.3 -2,-0.5 2,-0.4 -0.554 24.7 169.2 -77.2 131.1 42.0 46.5 33.6 37 45 A H - 0 0 14 31,-2.6 6,-0.1 -2,-0.3 -2,-0.0 -0.991 29.8-140.7-140.6 127.5 38.2 46.5 32.9 38 46 A M S S+ 0 0 146 -2,-0.4 2,-0.7 1,-0.1 -1,-0.1 0.908 81.5 78.0 -58.3 -50.3 35.9 48.9 34.8 39 47 A N > - 0 0 59 1,-0.2 4,-1.8 2,-0.1 5,-0.1 -0.515 61.1-166.3 -69.8 108.3 32.9 46.6 35.4 40 48 A E H > S+ 0 0 70 -2,-0.7 4,-2.2 1,-0.2 5,-0.2 0.862 86.4 56.5 -61.1 -40.0 33.8 44.3 38.3 41 49 A E H > S+ 0 0 156 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.925 110.7 44.2 -59.5 -45.0 30.9 41.9 37.6 42 50 A E H > S+ 0 0 63 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.819 108.2 59.6 -70.1 -30.6 32.1 41.4 34.0 43 51 A V H X S+ 0 0 3 -4,-1.8 4,-2.4 2,-0.2 5,-0.2 0.947 105.0 48.2 -62.0 -48.8 35.7 41.0 35.2 44 52 A R H X S+ 0 0 150 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.907 110.4 52.8 -57.8 -43.5 34.8 38.0 37.4 45 53 A L H X S+ 0 0 59 -4,-1.6 4,-2.7 1,-0.2 3,-0.4 0.959 109.7 47.2 -57.0 -54.1 33.0 36.5 34.5 46 54 A V H <>S+ 0 0 0 -4,-2.5 5,-1.4 1,-0.2 4,-0.4 0.890 113.0 48.7 -56.4 -43.4 36.0 36.8 32.2 47 55 A N H <5S+ 0 0 46 -4,-2.4 -1,-0.2 3,-0.2 -2,-0.2 0.796 112.6 50.0 -68.6 -28.5 38.3 35.4 34.8 48 56 A E H <5S+ 0 0 150 -4,-1.9 -2,-0.2 -3,-0.4 -1,-0.2 0.976 118.3 34.9 -73.1 -57.3 35.9 32.5 35.4 49 57 A K T <5S- 0 0 128 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.400 101.5-135.1 -77.6 4.5 35.5 31.5 31.8 50 58 A R T 5S+ 0 0 59 -4,-0.4 11,-2.1 -5,-0.3 2,-0.3 0.856 74.1 97.6 40.9 44.0 39.1 32.4 31.1 51 59 A E B + 0 0 1 7,-0.5 4,-2.4 4,-0.3 3,-0.3 -0.534 37.4 171.0 -76.8 80.6 37.0 37.7 27.1 53 61 A V T 4 S+ 0 0 36 -2,-2.3 4,-0.2 1,-0.2 -1,-0.2 0.574 70.3 62.8 -69.0 -7.3 33.5 36.8 26.0 54 62 A L T 4 S- 0 0 51 -3,-0.1 -1,-0.2 2,-0.1 -37,-0.1 0.909 126.5 -2.5 -84.8 -45.9 32.8 40.5 25.7 55 63 A F T 4 S+ 0 0 113 -3,-0.3 -2,-0.2 -40,-0.2 -35,-0.1 0.348 136.9 36.4-132.1 7.7 35.2 41.6 23.0 56 64 A L S >< S- 0 0 14 -4,-2.4 3,-1.4 3,-0.1 -4,-0.3 -0.192 72.4-179.8-155.1 51.5 37.3 38.6 21.9 57 65 A K T 3 + 0 0 158 1,-0.2 -4,-0.1 -4,-0.2 3,-0.1 -0.230 65.1 32.4 -58.5 142.7 35.0 35.6 22.0 58 66 A G T 3 S+ 0 0 70 1,-0.2 2,-0.6 0, 0.0 -1,-0.2 0.269 91.6 105.5 95.5 -11.4 36.5 32.2 21.0 59 67 A V < - 0 0 8 -3,-1.4 -7,-0.5 -7,-0.2 2,-0.5 -0.905 62.4-142.7-108.9 119.9 40.0 32.9 22.3 60 68 A Q B -H 51 0B 157 -2,-0.6 -9,-0.2 -9,-0.1 2,-0.1 -0.656 23.9-127.8 -80.3 127.1 41.2 31.2 25.5 61 69 A L - 0 0 3 -11,-2.1 -1,-0.1 -2,-0.5 4,-0.0 -0.450 26.0-100.5 -75.6 145.2 43.3 33.5 27.6 62 70 A A > - 0 0 28 1,-0.1 3,-1.6 -2,-0.1 -1,-0.1 -0.326 33.8-116.6 -59.9 147.7 46.7 32.4 28.8 63 71 A S T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -3,-0.1 -2,-0.1 0.696 112.6 62.8 -61.9 -19.4 46.5 31.4 32.5 64 72 A N T 3 S+ 0 0 41 -37,-0.1 -31,-1.9 -32,-0.1 2,-0.5 0.163 83.0 94.3 -94.1 19.7 48.9 34.2 33.4 65 73 A I E < -c 33 0A 1 -3,-1.6 2,-0.5 -33,-0.2 -31,-0.2 -0.951 54.7-175.2-111.5 124.6 46.5 36.9 32.2 66 74 A T E -c 34 0A 63 -33,-2.9 -31,-2.3 -2,-0.5 2,-0.2 -0.970 14.8-147.0-128.8 123.2 44.2 38.4 34.9 67 75 A F E +c 35 0A 5 -2,-0.5 2,-0.3 -33,-0.2 -31,-0.2 -0.508 25.3 173.1 -80.2 151.9 41.4 40.9 34.4 68 76 A T E -c 36 0A 26 -33,-2.1 -31,-2.6 -2,-0.2 -29,-0.1 -0.984 38.3-152.6-160.1 149.3 40.7 43.4 37.2 69 77 A S S S+ 0 0 39 -2,-0.3 2,-0.9 -33,-0.2 -29,-0.1 0.370 74.5 98.9-103.0 1.7 38.6 46.4 37.9 70 78 A D > - 0 0 60 1,-0.2 4,-2.5 -30,-0.1 5,-0.1 -0.790 54.3-168.1 -96.7 101.9 41.1 47.8 40.4 71 79 A V H > S+ 0 0 17 -2,-0.9 4,-1.8 1,-0.2 5,-0.3 0.862 86.7 51.2 -53.2 -43.1 43.3 50.4 38.8 72 80 A E H > S+ 0 0 73 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.942 113.1 42.2 -63.4 -51.4 45.8 50.5 41.6 73 81 A K H 4 S+ 0 0 143 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.854 109.8 63.4 -64.5 -33.0 46.3 46.7 41.8 74 82 A A H < S+ 0 0 0 -4,-2.5 -40,-0.2 1,-0.2 -2,-0.2 0.952 114.5 26.3 -56.2 -57.1 46.4 46.7 38.0 75 83 A Y H >< S+ 0 0 18 -4,-1.8 3,-2.3 -5,-0.1 -1,-0.2 0.687 90.3 119.9 -83.7 -19.0 49.5 48.9 37.5 76 84 A N T 3< S- 0 0 107 -4,-1.8 25,-0.0 1,-0.3 -4,-0.0 -0.264 93.5 -2.1 -50.5 115.3 51.1 48.0 40.8 77 85 A G T 3 S+ 0 0 38 1,-0.3 -1,-0.3 -2,-0.1 -68,-0.2 0.235 95.0 146.9 85.8 -15.0 54.5 46.4 40.0 78 86 A A < - 0 0 0 -3,-2.3 -1,-0.3 1,-0.1 -68,-0.2 -0.224 36.0-162.4 -56.9 143.3 53.9 46.6 36.2 79 87 A E S S+ 0 0 68 -70,-2.8 2,-0.3 1,-0.3 -69,-0.2 0.310 78.7 28.3-109.1 2.9 57.1 47.2 34.1 80 88 A I S S- 0 0 0 -71,-0.2 -69,-2.0 30,-0.2 2,-0.4 -0.926 70.7-153.9-160.2 139.5 55.3 48.3 31.0 81 89 A I E -bd 11 112A 0 30,-2.4 32,-3.5 -2,-0.3 2,-0.4 -0.984 5.9-165.1-124.6 128.1 51.9 50.1 30.7 82 90 A L E -bd 12 113A 0 -71,-2.4 -69,-3.1 -2,-0.4 2,-0.5 -0.912 5.4-156.0-112.8 137.9 49.7 49.9 27.7 83 91 A F E +bd 13 114A 1 30,-2.2 32,-2.7 -2,-0.4 33,-0.7 -0.964 30.3 150.1-114.6 124.4 46.8 52.2 27.1 84 92 A V + 0 0 21 -71,-3.5 -70,-0.2 -2,-0.5 -68,-0.2 0.108 28.3 136.2-135.3 15.0 44.0 51.0 24.8 85 93 A I - 0 0 8 -72,-0.6 5,-0.1 1,-0.1 -71,-0.1 -0.430 68.1 -93.4 -65.7 138.1 41.1 53.0 26.5 86 94 A P >> - 0 0 63 0, 0.0 3,-1.6 0, 0.0 4,-1.1 -0.196 34.1-114.4 -54.5 146.9 38.9 54.5 23.9 87 95 A T H >> S+ 0 0 11 30,-0.5 3,-0.8 1,-0.3 4,-0.6 0.865 112.8 57.2 -49.6 -47.9 39.8 58.1 22.9 88 96 A Q H 34 S+ 0 0 128 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.688 114.2 39.2 -61.4 -20.4 36.6 59.7 24.4 89 97 A F H <> S+ 0 0 128 -3,-1.6 4,-2.0 2,-0.1 -1,-0.2 0.533 92.6 90.4-106.4 -8.9 37.3 58.2 27.8 90 98 A L H S+ 0 0 36 -4,-0.3 4,-2.5 1,-0.2 5,-0.3 0.840 106.2 55.8 -57.0 -35.3 38.6 61.4 32.0 93 101 A F H X>S+ 0 0 16 -4,-2.0 4,-2.7 1,-0.2 5,-0.6 0.930 109.6 44.9 -64.0 -46.1 40.4 58.3 33.0 94 102 A F H X5S+ 0 0 5 -4,-1.8 4,-1.0 3,-0.2 -2,-0.2 0.877 115.4 47.3 -65.6 -38.4 43.6 60.1 33.8 95 103 A E H <5S+ 0 0 133 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.916 123.7 31.4 -69.2 -44.4 41.7 62.9 35.7 96 104 A K H <5S+ 0 0 182 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.742 140.2 9.0 -88.2 -25.8 39.6 60.6 37.8 97 105 A S H <5S+ 0 0 39 -4,-2.7 4,-0.4 -5,-0.3 -3,-0.2 0.414 107.1 78.0-137.7 2.8 41.8 57.5 38.2 98 106 A G X< + 0 0 0 -4,-1.0 4,-3.8 -5,-0.6 5,-0.3 0.492 59.9 103.5 -96.3 -1.7 45.3 58.2 37.0 99 107 A G H > S+ 0 0 51 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.911 94.4 25.8 -42.7 -67.1 46.7 60.2 39.9 100 108 A N H > S+ 0 0 102 2,-0.2 4,-3.6 1,-0.2 5,-0.2 0.878 119.2 60.9 -69.0 -37.2 48.8 57.6 41.6 101 109 A L H > S+ 0 0 2 -4,-0.4 4,-3.1 1,-0.2 -2,-0.2 0.956 107.5 45.0 -52.0 -52.7 49.2 55.7 38.3 102 110 A I H X S+ 0 0 19 -4,-3.8 4,-2.5 1,-0.2 5,-0.2 0.921 113.7 49.5 -57.3 -48.2 50.9 58.8 36.8 103 111 A A H X S+ 0 0 55 -4,-1.9 4,-3.5 -5,-0.3 -1,-0.2 0.934 112.6 47.8 -57.9 -48.2 53.0 59.3 39.9 104 112 A Y H X S+ 0 0 43 -4,-3.6 4,-3.3 1,-0.2 5,-0.3 0.952 110.7 51.1 -57.9 -51.6 54.1 55.7 39.8 105 113 A A H <>S+ 0 0 1 -4,-3.1 5,-1.6 -5,-0.2 4,-0.5 0.890 116.4 40.9 -54.2 -43.9 54.9 55.8 36.1 106 114 A K H ><5S+ 0 0 102 -4,-2.5 3,-0.6 3,-0.2 -2,-0.2 0.939 116.2 50.0 -69.7 -49.2 57.1 58.9 36.6 107 115 A E H 3<5S+ 0 0 139 -4,-3.5 -2,-0.2 1,-0.2 -3,-0.2 0.953 122.0 31.6 -53.3 -56.8 58.6 57.6 39.9 108 116 A K T 3<5S- 0 0 129 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 0.398 102.9-127.3 -86.0 2.2 59.6 54.2 38.5 109 117 A Q T < 5 - 0 0 123 -3,-0.6 -3,-0.2 -4,-0.5 -4,-0.1 0.898 40.6-177.3 53.2 43.9 60.2 55.4 34.9 110 118 A V < - 0 0 6 -5,-1.6 -1,-0.2 -6,-0.3 -30,-0.2 -0.592 27.9-115.6 -78.4 128.6 57.8 52.8 33.5 111 119 A P - 0 0 28 0, 0.0 -30,-2.4 0, 0.0 2,-0.5 -0.361 27.9-153.2 -63.4 138.9 57.5 52.7 29.7 112 120 A V E -de 81 140A 0 27,-2.6 29,-1.7 -32,-0.2 2,-0.6 -0.968 4.0-159.3-118.2 131.1 54.1 53.6 28.4 113 121 A L E -de 82 141A 0 -32,-3.5 -30,-2.2 -2,-0.5 2,-0.6 -0.941 9.3-146.8-115.2 116.5 52.8 52.2 25.1 114 122 A V E +de 83 142A 0 27,-3.3 29,-2.3 -2,-0.6 -30,-0.1 -0.702 31.8 156.2 -86.0 119.6 49.9 54.1 23.4 115 123 A C + 0 0 2 -32,-2.7 -31,-0.2 -2,-0.6 2,-0.2 0.380 39.8 110.2-119.5 -4.5 47.6 51.8 21.5 116 124 A T - 0 0 6 -33,-0.7 2,-0.4 -30,-0.1 12,-0.2 -0.487 51.3-162.3 -73.1 146.0 44.5 54.0 21.6 117 125 A K + 0 0 44 -2,-0.2 -30,-0.5 -33,-0.1 2,-0.3 -0.990 34.8 59.0-136.5 141.2 43.5 55.5 18.3 118 126 A G S S- 0 0 3 -2,-0.4 2,-0.4 78,-0.3 82,-0.1 -0.936 72.4 -73.1 143.7-166.9 41.3 58.4 17.2 119 127 A I - 0 0 12 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.988 35.4-127.3-135.3 123.2 40.8 62.1 17.7 120 128 A E > - 0 0 15 5,-2.6 4,-2.4 -2,-0.4 5,-0.4 -0.542 18.0-145.4 -69.6 127.7 39.5 63.8 20.8 121 129 A R T 4 S+ 0 0 110 -2,-0.3 -1,-0.1 1,-0.2 -33,-0.0 0.887 91.9 51.4 -63.3 -43.5 36.5 66.0 19.8 122 130 A S T 4 S+ 0 0 100 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.835 128.9 16.9 -66.4 -34.4 37.1 68.8 22.3 123 131 A T T 4 S- 0 0 54 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.2 0.510 89.0-130.4-116.6 -9.8 40.7 69.4 21.5 124 132 A L < + 0 0 14 -4,-2.4 2,-0.3 1,-0.2 -3,-0.2 0.864 62.6 139.8 59.2 34.0 41.3 67.7 18.1 125 133 A K - 0 0 63 -5,-0.4 -5,-2.6 2,-0.0 -1,-0.2 -0.749 51.9-117.2-107.8 158.3 44.3 66.0 19.7 126 134 A F >> - 0 0 2 -2,-0.3 4,-2.4 -7,-0.2 3,-0.6 -0.515 32.7 -99.9 -91.4 161.8 45.5 62.4 19.2 127 135 A P H 3> S+ 0 0 1 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.869 120.4 46.1 -45.1 -54.8 45.8 59.8 22.0 128 136 A A H 3> S+ 0 0 13 1,-0.2 4,-1.6 -12,-0.2 5,-0.1 0.820 113.0 52.0 -63.1 -31.2 49.5 60.0 22.6 129 137 A E H <4 S+ 0 0 62 -3,-0.6 4,-0.3 2,-0.2 -1,-0.2 0.906 110.3 48.3 -70.8 -41.3 49.3 63.8 22.7 130 138 A I H >< S+ 0 0 0 -4,-2.4 3,-1.9 1,-0.2 4,-0.3 0.956 113.5 46.0 -62.1 -50.1 46.4 63.6 25.2 131 139 A I H >X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.3 3,-2.0 0.830 102.6 67.1 -61.6 -31.5 48.4 61.2 27.4 132 140 A G T 3< S+ 0 0 32 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.587 88.0 67.4 -66.3 -9.0 51.4 63.5 26.9 133 141 A E T <4 S+ 0 0 91 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.683 114.6 27.2 -82.8 -17.0 49.5 66.0 28.9 134 142 A F T <4 S+ 0 0 44 -3,-2.0 -2,-0.2 -4,-0.3 -3,-0.1 0.696 124.9 41.9-113.2 -29.7 49.9 63.8 32.0 135 143 A L S < S- 0 0 5 -4,-2.5 -1,-0.2 -30,-0.0 2,-0.1 -0.924 86.6-104.8-122.8 147.3 53.1 61.8 31.3 136 144 A P > - 0 0 54 0, 0.0 3,-1.7 0, 0.0 4,-0.1 -0.387 26.5-121.4 -70.9 145.5 56.4 63.0 29.8 137 145 A S G > S+ 0 0 85 1,-0.3 3,-3.4 2,-0.2 28,-0.1 0.836 103.9 73.5 -53.4 -41.4 57.4 62.1 26.2 138 146 A P G 3 S+ 0 0 91 0, 0.0 -1,-0.3 0, 0.0 28,-0.0 0.735 104.3 42.3 -48.7 -22.1 60.6 60.2 27.2 139 147 A L G < S+ 0 0 13 -3,-1.7 -27,-2.6 -28,-0.1 2,-0.5 0.346 98.3 98.6-106.0 4.2 58.3 57.5 28.4 140 148 A L E < +e 112 0A 16 -3,-3.4 25,-0.3 -29,-0.1 2,-0.3 -0.838 38.2 158.0-106.9 128.3 55.8 57.6 25.5 141 149 A S E -e 113 0A 0 -29,-1.7 -27,-3.3 -2,-0.5 2,-0.4 -0.897 26.4-138.4-133.7 161.5 55.7 55.3 22.5 142 150 A V E -eF 114 163A 4 21,-2.4 21,-3.1 -2,-0.3 2,-0.5 -0.964 6.1-149.9-124.9 142.5 53.0 54.4 20.0 143 151 A L E + F 0 162A 0 -29,-2.3 2,-0.3 -2,-0.4 19,-0.2 -0.952 30.6 149.4-114.1 126.9 52.1 51.0 18.5 144 152 A A E + F 0 161A 0 17,-2.1 17,-3.2 -2,-0.5 107,-0.3 -0.992 9.5 106.2-155.3 147.4 50.6 50.8 15.0 145 153 A G S S- 0 0 0 -2,-0.3 2,-1.0 15,-0.3 106,-0.2 -0.895 76.4 -47.0 161.1 172.6 50.6 48.4 12.1 146 154 A P S S+ 0 0 29 0, 0.0 13,-0.5 0, 0.0 109,-0.1 -0.541 74.2 147.8 -67.8 103.1 48.4 45.9 10.2 147 155 A S - 0 0 17 -2,-1.0 11,-0.1 11,-0.1 5,-0.0 -0.412 32.3-166.5-146.4 70.8 47.2 43.9 13.2 148 156 A F > - 0 0 69 1,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.330 28.8-130.0 -52.8 129.5 43.7 42.3 13.2 149 157 A A H > S+ 0 0 20 1,-0.2 4,-3.7 2,-0.2 5,-0.3 0.884 102.0 54.8 -52.9 -49.9 43.1 41.4 16.9 150 158 A I H > S+ 0 0 91 1,-0.2 4,-2.1 2,-0.2 6,-0.2 0.936 111.1 45.9 -53.3 -48.9 42.1 37.8 16.3 151 159 A E H 4>S+ 0 0 79 1,-0.2 5,-2.4 2,-0.2 -1,-0.2 0.908 115.6 46.1 -62.0 -42.5 45.3 37.0 14.4 152 160 A V H ><5S+ 0 0 3 -4,-2.1 3,-1.5 1,-0.2 -2,-0.2 0.945 111.7 51.8 -65.6 -45.8 47.4 38.8 17.0 153 161 A A H 3<5S+ 0 0 1 -4,-3.7 -2,-0.2 1,-0.3 -1,-0.2 0.847 112.9 44.5 -60.2 -36.2 45.6 37.0 19.9 154 162 A T T 3<5S- 0 0 78 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.316 116.9-110.0 -92.8 9.0 46.1 33.6 18.4 155 163 A G T < 5 + 0 0 21 -3,-1.5 2,-0.3 1,-0.2 -3,-0.2 0.660 58.8 159.4 75.6 15.9 49.8 34.2 17.4 156 164 A V < - 0 0 70 -5,-2.4 -1,-0.2 -6,-0.2 -2,-0.1 -0.587 60.3 -77.4 -73.4 132.9 49.3 34.3 13.6 157 165 A F + 0 0 132 -2,-0.3 2,-0.3 27,-0.1 27,-0.2 0.052 64.8 170.7 -36.3 120.7 52.3 36.1 12.1 158 166 A T E - g 0 184A 7 25,-2.4 27,-2.6 -3,-0.1 2,-0.4 -0.994 22.1-159.2-141.8 142.5 52.1 39.9 12.5 159 167 A C E + g 0 185A 27 -13,-0.5 2,-0.3 -2,-0.3 27,-0.2 -0.970 18.8 164.2-122.1 135.2 54.3 42.9 12.0 160 168 A V E - g 0 186A 0 25,-2.2 27,-2.3 -2,-0.4 2,-0.3 -0.925 29.3-123.1-141.4 166.2 53.8 46.3 13.6 161 169 A S E -Fg 144 187A 9 -17,-3.2 -17,-2.1 -2,-0.3 2,-0.5 -0.832 11.4-149.2-112.0 151.9 55.9 49.4 14.2 162 170 A I E -Fg 143 188A 0 25,-3.0 27,-2.0 -2,-0.3 2,-0.4 -0.990 19.9-158.3-120.0 120.7 56.7 51.1 17.5 163 171 A A E +Fg 142 189A 0 -21,-3.1 -21,-2.4 -2,-0.5 2,-0.3 -0.852 22.4 154.2-109.6 138.7 57.1 54.8 17.3 164 172 A S - 0 0 3 25,-2.0 6,-0.2 -2,-0.4 -23,-0.1 -0.945 47.1-126.9-157.8 133.3 58.9 57.2 19.6 165 173 A A S S+ 0 0 82 -25,-0.3 2,-0.9 -2,-0.3 -1,-0.1 0.892 110.9 55.5 -46.1 -44.3 60.5 60.6 19.0 166 174 A D S >> S- 0 0 82 1,-0.2 3,-1.8 -3,-0.1 4,-1.3 -0.840 82.4-155.3 -94.0 105.3 63.6 59.1 20.5 167 175 A I H 3> S+ 0 0 38 -2,-0.9 4,-2.5 1,-0.3 5,-0.2 0.814 91.1 63.3 -50.7 -35.0 64.3 56.0 18.4 168 176 A N H 3> S+ 0 0 98 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.830 100.3 52.9 -62.4 -30.7 66.2 54.4 21.3 169 177 A V H <> S+ 0 0 28 -3,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.917 109.7 48.1 -68.8 -42.5 63.0 54.4 23.3 170 178 A A H X S+ 0 0 0 -4,-1.3 4,-1.8 1,-0.2 -2,-0.2 0.894 107.2 56.9 -63.4 -40.9 61.1 52.6 20.5 171 179 A R H X S+ 0 0 124 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.825 106.1 49.6 -62.5 -33.0 63.9 50.1 20.2 172 180 A R H >X S+ 0 0 136 -4,-1.3 4,-1.1 2,-0.2 3,-0.6 0.905 110.8 47.7 -73.9 -40.6 63.6 49.1 23.9 173 181 A L H 3X S+ 0 0 3 -4,-1.7 4,-2.9 1,-0.2 5,-0.2 0.819 107.3 60.1 -66.3 -28.1 59.8 48.6 23.6 174 182 A Q H 3X S+ 0 0 51 -4,-1.8 4,-1.3 1,-0.2 12,-0.3 0.783 102.3 51.3 -67.7 -29.5 60.6 46.6 20.5 175 183 A R H << S+ 0 0 42 -4,-0.8 -170,-2.5 -3,-0.6 -1,-0.2 0.746 114.3 44.6 -79.4 -24.7 62.6 44.3 22.6 176 184 A I H < S+ 0 0 3 -4,-1.1 -2,-0.2 -172,-0.2 -3,-0.1 0.895 116.6 41.1 -85.5 -45.2 59.7 43.9 25.0 177 185 A M H < S+ 0 0 0 -4,-2.9 2,-0.3 -5,-0.1 -3,-0.2 0.770 91.3 93.9 -77.0 -29.4 56.8 43.5 22.6 178 186 A S S < S- 0 0 5 -4,-1.3 7,-0.2 -5,-0.2 -173,-0.2 -0.506 75.9-127.3 -69.2 129.5 58.5 41.2 20.0 179 187 A T > - 0 0 1 5,-1.7 3,-1.8 -2,-0.3 5,-0.1 -0.413 10.3-119.6 -82.1 153.5 57.8 37.5 20.8 180 188 A G T 3 S+ 0 0 47 -152,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.742 113.4 50.5 -59.9 -28.0 60.3 34.6 21.3 181 189 A D T 3 S- 0 0 104 3,-0.0 -1,-0.3 0, 0.0 -2,-0.0 0.300 111.6-118.3 -94.2 9.6 58.8 32.6 18.4 182 190 A R S < S+ 0 0 144 -3,-1.8 3,-0.2 2,-0.2 -2,-0.1 0.808 79.1 125.5 59.1 32.6 59.0 35.6 16.0 183 191 A S S S+ 0 0 11 1,-0.3 -25,-2.4 -26,-0.1 2,-0.4 0.626 74.1 40.7 -92.4 -17.6 55.2 35.5 15.5 184 192 A F E S-g 158 0A 6 -27,-0.2 -5,-1.7 -5,-0.1 2,-0.5 -0.935 78.8-175.7-132.4 105.2 54.9 39.2 16.6 185 193 A V E -g 159 0A 12 -27,-2.6 -25,-2.2 -2,-0.4 2,-0.4 -0.908 7.8-156.6-110.6 130.0 57.7 41.3 15.1 186 194 A C E -g 160 0A 3 -2,-0.5 2,-0.4 -12,-0.3 -25,-0.2 -0.854 1.3-158.3-109.7 140.2 58.1 45.0 15.9 187 195 A W E -g 161 0A 143 -27,-2.3 -25,-3.0 -2,-0.4 2,-0.2 -0.952 18.9-127.2-117.9 133.6 59.9 47.7 13.8 188 196 A A E +g 162 0A 33 -2,-0.4 2,-0.3 -27,-0.2 -25,-0.2 -0.544 35.7 156.3 -83.1 141.9 61.3 50.9 15.3 189 197 A T E -g 163 0A 21 -27,-2.0 -25,-2.0 -2,-0.2 -19,-0.1 -0.967 40.0-139.7-155.0 163.8 60.5 54.4 13.9 190 198 A T S S+ 0 0 48 -2,-0.3 2,-2.5 -27,-0.2 3,-0.3 0.602 72.4 104.0-102.8 -16.6 60.4 58.0 15.1 191 199 A D > + 0 0 1 1,-0.2 4,-2.0 2,-0.1 5,-0.1 -0.335 31.3 153.4 -71.1 67.7 57.2 59.1 13.3 192 200 A T H > S+ 0 0 37 -2,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.906 74.9 51.2 -60.7 -42.5 54.7 59.1 16.3 193 201 A V H > S+ 0 0 26 -3,-0.3 4,-3.0 1,-0.2 5,-0.2 0.932 108.2 50.2 -61.8 -48.3 52.5 61.7 14.5 194 202 A G H > S+ 0 0 0 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.904 110.8 51.1 -57.4 -41.1 52.3 59.8 11.3 195 203 A C H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.931 113.1 43.5 -62.5 -46.9 51.3 56.6 13.2 196 204 A E H X S+ 0 0 11 -4,-2.3 4,-1.3 2,-0.2 -78,-0.3 0.893 115.6 49.1 -67.3 -39.3 48.5 58.5 15.1 197 205 A V H >X S+ 0 0 0 -4,-3.0 4,-2.9 -5,-0.2 3,-0.7 0.968 113.3 45.5 -63.1 -53.2 47.3 60.2 12.0 198 206 A A H 3X S+ 0 0 2 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.897 109.9 55.7 -57.0 -42.6 47.3 57.0 9.9 199 207 A S H 3< S+ 0 0 0 -4,-2.4 4,-0.3 -5,-0.2 -1,-0.2 0.791 115.8 37.2 -62.5 -29.2 45.5 55.1 12.7 200 208 A A H XX S+ 0 0 0 -4,-1.3 3,-1.0 -3,-0.7 4,-0.7 0.910 117.5 47.0 -87.8 -51.2 42.7 57.7 12.8 201 209 A V H >X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 3,-0.7 0.811 98.7 70.2 -62.4 -32.2 42.3 58.5 9.1 202 210 A K H 3X S+ 0 0 27 -4,-2.3 4,-2.0 -5,-0.3 -1,-0.2 0.830 95.7 54.9 -56.8 -32.4 42.3 54.8 8.1 203 211 A N H <> S+ 0 0 19 -3,-1.0 4,-0.8 -4,-0.3 88,-0.3 0.839 108.2 47.1 -71.2 -33.7 38.9 54.4 9.7 204 212 A V H XX S+ 0 0 0 -4,-0.7 4,-1.3 -3,-0.7 3,-0.9 0.938 113.3 48.6 -71.0 -47.1 37.4 57.2 7.7 205 213 A L H 3X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.3 -2,-0.2 0.844 103.2 62.1 -61.3 -33.8 38.9 55.9 4.5 206 214 A A H 3X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -1,-0.3 0.827 100.6 53.6 -62.5 -30.8 37.6 52.4 5.2 207 215 A I H S+ 0 0 11 -4,-2.5 5,-2.2 1,-0.2 -1,-0.2 0.894 112.1 45.8 -54.2 -43.7 33.0 52.1 -3.4 213 221 A N H ><5S+ 0 0 49 -4,-1.8 3,-1.9 1,-0.2 -2,-0.2 0.948 112.6 47.9 -66.6 -49.5 31.8 48.5 -3.0 214 222 A G H 3<5S+ 0 0 12 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.697 106.7 61.4 -65.1 -15.3 28.2 49.4 -2.3 215 223 A L T 3<5S- 0 0 18 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.499 123.6-102.3 -88.8 -4.6 28.4 51.6 -5.4 216 224 A G T < 5S+ 0 0 70 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.385 77.2 135.3 100.4 -3.5 29.2 48.7 -7.7 217 225 A M < - 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