==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE/LYASE SUBSTRATE 27-APR-11 3RQ2 . COMPND 2 MOLECULE: ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR I.A.SHUMILIN,M.CYMBOROWSKI,A.JOACHIMIAK,W.MINOR,MIDWEST CENT . 277 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12593.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 3.6 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 15 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 0 0 1 1 0 0 2 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 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 . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 A 0 0 133 0, 0.0 2,-0.2 0, 0.0 167,-0.0 0.000 360.0 360.0 360.0 -56.9 -60.8 -3.0 -37.3 2 1 A M - 0 0 88 1,-0.1 2,-0.5 2,-0.0 168,-0.1 -0.561 360.0-131.9 -70.9 150.8 -57.1 -2.8 -36.4 3 2 A N + 0 0 165 -2,-0.2 -1,-0.1 2,-0.0 0, 0.0 -0.630 34.1 177.7-103.3 69.6 -55.1 -4.2 -39.3 4 3 A V - 0 0 21 -2,-0.5 197,-0.1 197,-0.1 2,-0.1 -0.612 27.9-124.4 -74.6 129.4 -52.9 -6.4 -37.2 5 4 A P - 0 0 67 0, 0.0 197,-2.5 0, 0.0 2,-0.3 -0.350 17.8-116.1 -75.6 154.7 -50.7 -8.4 -39.6 6 5 A F B -a 202 0A 81 195,-0.2 2,-0.8 197,-0.1 197,-0.2 -0.670 20.5-122.1 -83.4 140.8 -50.4 -12.2 -39.6 7 6 A W - 0 0 10 195,-2.3 2,-0.1 -2,-0.3 194,-0.0 -0.784 48.7-159.1 -76.3 111.0 -47.2 -13.9 -38.8 8 7 A T > - 0 0 41 -2,-0.8 4,-2.4 195,-0.1 3,-0.5 -0.444 32.8 -99.8 -99.9 169.0 -46.8 -15.8 -42.0 9 8 A E H > S+ 0 0 53 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.850 124.0 55.6 -46.0 -43.8 -45.0 -18.9 -43.4 10 9 A E H > S+ 0 0 128 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.892 107.1 48.5 -62.2 -40.9 -42.4 -16.5 -44.9 11 10 A H H > S+ 0 0 69 -3,-0.5 4,-1.0 2,-0.2 -2,-0.2 0.912 112.2 49.6 -64.8 -42.7 -41.8 -14.9 -41.4 12 11 A V H >X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 3,-1.0 0.953 111.8 48.0 -60.0 -49.0 -41.4 -18.3 -39.8 13 12 A R H 3< S+ 0 0 95 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.868 111.6 50.3 -61.4 -39.8 -38.9 -19.5 -42.5 14 13 A A H 3< S+ 0 0 84 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.660 119.0 36.3 -69.8 -20.0 -36.9 -16.3 -42.2 15 14 A T H << S+ 0 0 29 -3,-1.0 -2,-0.2 -4,-1.0 217,-0.2 0.522 79.8 111.2-117.3 -12.7 -36.6 -16.6 -38.4 16 15 A L < - 0 0 24 -4,-1.8 2,-0.1 260,-0.2 214,-0.0 -0.452 67.6-118.2 -67.8 141.3 -36.3 -20.3 -37.4 17 16 A P - 0 0 33 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.350 14.7-121.0 -80.6 161.0 -32.8 -21.0 -36.0 18 17 A E - 0 0 170 211,-0.1 2,-0.5 -2,-0.1 259,-0.0 -0.421 12.7-138.8 -85.5 160.2 -30.1 -23.3 -37.2 19 18 A R - 0 0 135 -2,-0.1 4,-0.1 4,-0.0 210,-0.0 -0.828 31.7-140.2-119.6 94.5 -28.7 -26.1 -35.1 20 19 A D - 0 0 85 -2,-0.5 3,-0.4 2,-0.1 0, 0.0 -0.209 14.8-128.4 -68.1 148.4 -25.0 -25.9 -35.9 21 20 A A S S+ 0 0 101 1,-0.3 2,-1.1 3,-0.0 -1,-0.1 0.827 109.0 58.8 -49.8 -39.5 -22.7 -28.9 -36.3 22 21 A E S S+ 0 0 179 2,-0.0 2,-0.3 0, 0.0 -1,-0.3 -0.545 89.8 97.2 -96.5 62.1 -20.4 -27.2 -33.7 23 22 A S - 0 0 38 -2,-1.1 2,-0.3 -3,-0.4 -4,-0.0 -0.952 48.6-163.1-140.6 159.6 -22.9 -27.1 -30.8 24 23 A H >> - 0 0 128 -2,-0.3 3,-1.4 1,-0.0 4,-0.8 -0.834 48.1 -84.1-134.5 177.4 -23.7 -29.1 -27.7 25 24 A K G >4 S+ 0 0 127 -2,-0.3 3,-0.9 1,-0.3 4,-0.2 0.854 126.1 60.5 -54.5 -32.9 -26.7 -29.2 -25.4 26 25 A G G >4 S+ 0 0 34 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.828 93.3 64.8 -66.4 -29.0 -25.3 -26.2 -23.4 27 26 A T G <4 S+ 0 0 62 -3,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.858 107.1 42.5 -54.7 -37.9 -25.4 -24.1 -26.5 28 27 A Y G << S- 0 0 17 -3,-0.9 29,-0.9 -4,-0.8 -1,-0.3 0.314 112.0-134.9 -99.2 4.8 -29.2 -24.4 -26.4 29 28 A G < - 0 0 6 -3,-1.2 29,-2.5 27,-0.2 28,-1.7 0.267 13.4 -78.0 76.0 167.3 -29.5 -24.0 -22.6 30 29 A T E -b 58 0A 37 27,-0.2 68,-2.9 26,-0.1 69,-0.6 -0.966 43.9-161.4-107.7 121.0 -31.3 -25.5 -19.6 31 30 A A E -bc 59 99A 0 27,-2.7 29,-2.6 -2,-0.5 2,-0.4 -0.716 7.4-141.9 -95.3 157.9 -34.9 -24.6 -19.2 32 31 A L E -bc 60 100A 0 67,-2.1 69,-2.5 -2,-0.3 2,-0.5 -0.977 10.8-167.5-119.9 130.0 -37.0 -24.9 -16.1 33 32 A L E -bc 61 101A 0 27,-2.5 29,-2.7 -2,-0.4 2,-0.7 -0.973 4.0-168.1-115.1 121.4 -40.7 -25.9 -16.1 34 33 A L E +bc 62 102A 0 67,-3.2 69,-2.1 -2,-0.5 2,-0.3 -0.898 43.5 118.7-109.1 102.7 -42.7 -25.5 -12.9 35 34 A A + 0 0 0 27,-1.1 70,-0.2 -2,-0.7 29,-0.2 -0.982 25.6 60.8-162.2 157.3 -45.9 -27.4 -13.7 36 35 A G - 0 0 0 68,-2.3 28,-0.7 -2,-0.3 2,-0.3 0.535 41.0-163.7 89.5 130.0 -48.1 -30.4 -12.6 37 36 A S B > -J 40 0B 14 3,-1.1 3,-0.8 26,-0.1 7,-0.1 -0.864 41.9 -85.0-138.9 176.1 -50.0 -31.0 -9.4 38 37 A D T 3 S+ 0 0 82 -2,-0.3 -1,-0.0 1,-0.3 67,-0.0 0.841 126.8 29.4 -59.4 -39.2 -51.6 -34.1 -7.8 39 38 A D T 3 S+ 0 0 160 1,-0.2 -1,-0.3 66,-0.1 3,-0.1 0.484 129.3 41.8 -97.6 -1.9 -55.0 -33.9 -9.6 40 39 A M B < S+J 37 0B 95 -3,-0.8 -3,-1.1 65,-0.3 4,-0.3 -0.483 70.8 137.5-132.0 58.0 -53.6 -32.1 -12.8 41 40 A P >> + 0 0 36 0, 0.0 3,-1.4 0, 0.0 4,-0.7 0.842 59.5 69.3 -75.2 -30.1 -50.3 -34.1 -13.3 42 41 A G H 3> S+ 0 0 40 1,-0.3 4,-2.8 2,-0.2 3,-0.4 0.766 83.5 68.9 -64.8 -31.7 -50.7 -34.4 -17.1 43 42 A A H 3> S+ 0 0 8 -3,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.823 96.9 55.0 -55.7 -32.4 -50.1 -30.8 -17.8 44 43 A A H <> S+ 0 0 0 -3,-1.4 4,-2.1 -4,-0.3 -1,-0.2 0.874 109.7 45.7 -68.3 -40.4 -46.5 -31.2 -16.7 45 44 A L H X S+ 0 0 33 -4,-0.7 4,-2.6 -3,-0.4 5,-0.3 0.900 113.6 50.4 -66.1 -43.4 -46.0 -34.1 -19.2 46 45 A L H X S+ 0 0 28 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.934 115.6 40.2 -59.4 -49.3 -47.7 -32.1 -22.0 47 46 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.875 113.9 55.4 -69.3 -36.9 -45.6 -29.0 -21.4 48 47 A G H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.2 5,-0.2 0.916 110.1 44.4 -59.0 -49.2 -42.4 -31.1 -20.9 49 48 A L H X S+ 0 0 16 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.934 112.6 53.5 -62.7 -46.3 -42.8 -32.9 -24.2 50 49 A G H < S+ 0 0 0 -4,-2.2 4,-0.4 -5,-0.3 -2,-0.2 0.901 113.0 43.3 -49.7 -49.0 -43.6 -29.5 -25.9 51 50 A A H ><>S+ 0 0 0 -4,-2.3 3,-1.6 2,-0.2 5,-0.8 0.947 114.1 46.9 -68.7 -47.6 -40.4 -28.0 -24.5 52 51 A M H ><5S+ 0 0 41 -4,-2.6 3,-0.6 1,-0.3 -2,-0.2 0.837 111.8 53.3 -71.5 -28.7 -38.0 -30.9 -25.2 53 52 A R T 3<5S+ 0 0 117 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.645 98.5 70.3 -69.7 -17.3 -39.4 -31.1 -28.7 54 53 A S T < 5S- 0 0 0 -3,-1.6 175,-0.3 -4,-0.4 -1,-0.2 -0.016 116.1 -89.3-106.3 31.5 -38.7 -27.4 -29.2 55 54 A G T < 5S+ 0 0 11 -3,-0.6 -3,-0.1 1,-0.2 -2,-0.1 0.561 74.2 138.5 85.7 13.7 -35.0 -27.1 -29.5 56 55 A L < - 0 0 7 -5,-0.8 -27,-0.2 1,-0.1 -1,-0.2 -0.157 50.9-132.1 -72.2 177.0 -33.7 -26.6 -25.9 57 56 A G S S- 0 0 17 -28,-1.7 2,-0.3 -29,-0.9 -27,-0.2 0.827 80.3 -1.8 -94.7 -58.4 -30.6 -28.3 -24.6 58 57 A K E -b 30 0A 99 -29,-2.5 -27,-2.7 -33,-0.2 -1,-0.4 -0.955 61.8-149.9-130.8 160.0 -31.8 -29.6 -21.2 59 58 A L E -b 31 0A 2 18,-0.4 20,-2.5 -2,-0.3 2,-0.5 -0.994 4.0-166.9-132.9 125.4 -35.1 -29.5 -19.3 60 59 A V E -bd 32 79A 17 -29,-2.6 -27,-2.5 -2,-0.4 2,-0.6 -0.954 12.7-154.4-104.0 129.9 -35.5 -29.5 -15.5 61 60 A I E -bd 33 80A 0 18,-2.8 20,-2.1 -2,-0.5 2,-0.8 -0.936 2.4-160.2-109.7 117.0 -39.1 -30.1 -14.4 62 61 A G E +bd 34 81A 0 -29,-2.7 -27,-1.1 -2,-0.6 2,-0.3 -0.875 40.1 134.3 -95.3 99.7 -39.9 -28.8 -10.9 63 62 A T E - d 0 82A 0 -2,-0.8 20,-2.6 18,-0.8 21,-0.6 -0.912 58.3 -71.9-144.2 168.4 -43.1 -30.7 -9.9 64 63 A S >> - 0 0 3 -28,-0.7 4,-1.5 -2,-0.3 3,-1.3 -0.252 45.2-111.0 -64.0 152.7 -44.5 -32.6 -7.0 65 64 A E T 34 S+ 0 0 98 1,-0.3 -1,-0.1 2,-0.2 17,-0.0 0.725 116.9 54.7 -48.7 -35.9 -43.1 -36.0 -6.0 66 65 A N T 34 S+ 0 0 102 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.719 107.5 50.4 -77.6 -18.9 -46.2 -37.8 -7.1 67 66 A V T X> S+ 0 0 1 -3,-1.3 3,-1.8 1,-0.1 4,-0.7 0.833 92.0 75.0 -88.0 -35.6 -46.0 -36.3 -10.6 68 67 A I H >X S+ 0 0 11 -4,-1.5 4,-1.6 1,-0.3 3,-1.6 0.882 93.0 51.4 -44.2 -53.3 -42.4 -37.2 -11.4 69 68 A P H 34 S+ 0 0 75 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.673 103.8 59.6 -62.9 -19.8 -43.0 -40.9 -12.0 70 69 A L H <4 S+ 0 0 99 -3,-1.8 4,-0.2 -4,-0.2 -2,-0.2 0.624 109.8 42.4 -81.9 -18.9 -45.8 -40.2 -14.4 71 70 A I H XX S+ 0 0 1 -3,-1.6 4,-3.1 -4,-0.7 3,-1.1 0.830 97.5 72.6 -91.6 -41.1 -43.5 -38.2 -16.7 72 71 A V T 3< S+ 0 0 57 -4,-1.6 -2,-0.1 1,-0.3 6,-0.1 0.844 93.1 50.8 -54.1 -46.3 -40.3 -40.3 -16.8 73 72 A P T 34 S+ 0 0 102 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.840 121.5 35.4 -65.3 -25.8 -41.4 -43.3 -19.0 74 73 A V T <4 S+ 0 0 83 -3,-1.1 -2,-0.2 1,-0.2 3,-0.1 0.818 133.4 25.8 -95.0 -36.7 -42.8 -41.0 -21.7 75 74 A L >< + 0 0 5 -4,-3.1 3,-1.4 1,-0.1 -1,-0.2 -0.599 66.8 161.4-126.7 68.4 -40.2 -38.2 -21.4 76 75 A P T 3 + 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.648 66.2 73.8 -65.2 -10.8 -37.0 -39.9 -20.0 77 76 A E T 3 S+ 0 0 126 -3,-0.1 -18,-0.4 -5,-0.1 2,-0.1 0.642 80.1 85.3 -79.1 -20.3 -34.8 -37.0 -21.2 78 77 A A < - 0 0 6 -3,-1.4 2,-0.2 -20,-0.1 -18,-0.2 -0.473 62.9-153.0 -77.6 149.0 -36.0 -34.5 -18.5 79 78 A T E -d 60 0A 81 -20,-2.5 -18,-2.8 -2,-0.1 2,-0.3 -0.672 19.3-117.1-114.1 178.2 -34.5 -34.3 -15.0 80 79 A Y E -d 61 0A 58 -20,-0.3 2,-0.6 -2,-0.2 -18,-0.2 -0.920 20.1-160.1-131.4 145.0 -36.2 -33.0 -11.8 81 80 A W E > -d 62 0A 65 -20,-2.1 3,-2.2 -2,-0.3 -18,-0.8 -0.982 46.2-127.9-110.4 101.6 -36.3 -30.4 -9.1 82 81 A R E 3 S-d 63 0A 113 -2,-0.6 -18,-0.2 1,-0.3 5,-0.1 -0.356 85.6 -7.1 -64.9 125.6 -38.3 -32.4 -6.6 83 82 A D T 3> S+ 0 0 44 -20,-2.6 4,-2.6 -2,-0.1 3,-0.4 0.823 92.2 160.0 55.9 34.6 -41.3 -30.4 -5.3 84 83 A G H <> + 0 0 0 -3,-2.2 4,-2.1 -21,-0.6 -2,-0.1 0.808 60.9 52.1 -57.1 -40.4 -39.7 -27.5 -7.3 85 84 A W H 4 S+ 0 0 16 2,-0.2 4,-0.4 -4,-0.2 -1,-0.2 0.840 114.1 44.6 -72.0 -32.4 -42.7 -25.2 -7.7 86 85 A K H >4 S+ 0 0 107 -3,-0.4 3,-0.9 2,-0.2 4,-0.4 0.886 113.3 50.7 -71.9 -41.8 -43.4 -25.3 -4.0 87 86 A K H >X S+ 0 0 101 -4,-2.6 3,-1.6 1,-0.2 4,-0.7 0.834 100.7 64.1 -65.1 -30.9 -39.7 -24.8 -3.2 88 87 A A T 3< S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.3 30,-0.2 0.730 91.4 65.9 -66.2 -23.1 -39.6 -21.8 -5.6 89 88 A A T <4 S+ 0 0 14 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.752 99.8 53.1 -66.5 -23.9 -42.0 -20.0 -3.3 90 89 A D T <4 S- 0 0 137 -3,-1.6 2,-0.3 -4,-0.4 -2,-0.2 0.735 115.6 -4.2 -89.7 -22.0 -39.3 -20.0 -0.6 91 90 A A S < S- 0 0 44 -4,-0.7 -1,-0.2 -3,-0.2 3,-0.1 -0.998 76.9 -77.8-164.6 162.2 -36.3 -18.4 -2.2 92 91 A Q - 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I 0 193A 44 -8,-2.3 -8,-3.0 -2,-0.3 2,-0.4 -0.951 20.0-135.7-137.1 155.6 -49.4 -10.0 -34.7 202 201 A L E -aI 6 192A 24 -197,-2.5 -195,-2.3 -2,-0.3 -10,-0.2 -0.927 21.4-128.5-109.4 146.2 -52.2 -12.5 -35.4 203 202 A N - 0 0 6 -12,-2.7 -12,-0.3 -2,-0.4 -13,-0.2 -0.789 15.9-168.5 -92.5 123.4 -51.6 -16.2 -35.8 204 203 A P + 0 0 58 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.434 59.1 81.2 -90.8 -1.5 -53.1 -17.7 -39.0 205 204 A T + 0 0 15 -14,-0.1 -14,-0.3 2,-0.0 -15,-0.2 -0.655 59.0 60.1-108.1 164.8 -52.7 -21.4 -38.2 206 205 A G - 0 0 19 39,-0.6 2,-0.3 -2,-0.2 39,-0.1 -0.295 46.0-157.1 106.8 159.7 -54.8 -23.9 -36.1 207 206 A N > - 0 0 52 -2,-0.1 3,-2.1 50,-0.1 4,-0.2 -0.895 46.6 -64.0-156.9-173.8 -58.3 -25.2 -36.0 208 207 A G G > S+ 0 0 53 1,-0.3 3,-1.6 -2,-0.3 -19,-0.0 0.631 112.9 80.6 -63.2 -12.3 -60.9 -26.8 -33.9 209 208 A A G 3 S+ 0 0 1 1,-0.3 -1,-0.3 39,-0.1 47,-0.0 0.826 90.9 56.9 -59.0 -26.6 -58.7 -30.0 -33.3 210 209 A L G < S+ 0 0 29 -3,-2.1 2,-2.3 1,-0.2 -1,-0.3 0.570 77.3 97.8 -78.9 -11.8 -57.1 -27.7 -30.7 211 210 A A < + 0 0 90 -3,-1.6 2,-0.3 -4,-0.2 -1,-0.2 -0.395 68.9 88.9 -81.0 64.6 -60.3 -27.1 -28.8 212 211 A K S > S- 0 0 82 -2,-2.3 3,-1.6 50,-0.0 4,-0.2 -0.981 87.7 -71.4-162.8 147.6 -59.6 -29.8 -26.2 213 212 A G T 3 S+ 0 0 70 -2,-0.3 49,-0.5 1,-0.2 -2,-0.0 -0.083 108.7 21.2 -49.1 133.3 -57.9 -30.1 -22.9 214 213 A G T 3> S+ 0 0 13 48,-0.1 4,-2.3 47,-0.1 -1,-0.2 0.120 83.7 106.5 102.5 -19.4 -54.2 -29.9 -22.8 215 214 A T H <> S+ 0 0 19 -3,-1.6 4,-1.9 -5,-0.2 -2,-0.1 0.858 83.2 49.2 -65.8 -34.2 -53.3 -28.1 -26.0 216 215 A G H > S+ 0 0 17 -4,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.791 107.9 55.8 -69.4 -30.3 -52.5 -24.8 -24.2 217 216 A D H > S+ 0 0 34 -3,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.934 108.4 47.7 -64.6 -45.3 -50.2 -26.8 -21.8 218 217 A T H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.917 109.2 54.6 -59.2 -44.3 -48.3 -28.2 -24.8 219 218 A L H X S+ 0 0 4 -4,-1.9 4,-2.8 2,-0.2 5,-0.2 0.919 103.1 55.6 -57.4 -44.1 -48.1 -24.6 -26.2 220 219 A T H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.926 109.5 47.4 -58.7 -42.5 -46.5 -23.3 -23.0 221 220 A G H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.918 108.8 53.4 -62.3 -43.8 -43.8 -25.9 -23.4 222 221 A M H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.936 109.7 48.0 -58.7 -43.7 -43.2 -25.1 -27.0 223 222 A I H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.943 109.8 54.3 -59.5 -45.8 -42.7 -21.5 -26.3 224 223 A L H X S+ 0 0 0 -4,-2.2 4,-0.6 -5,-0.2 -2,-0.2 0.930 112.5 42.4 -54.2 -51.1 -40.3 -22.5 -23.4 225 224 A G H >X S+ 0 0 0 -4,-2.5 3,-1.5 1,-0.2 4,-0.8 0.934 112.6 52.3 -63.3 -46.4 -38.1 -24.6 -25.8 226 225 A M H >X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.3 3,-0.8 0.857 100.4 61.9 -64.7 -28.9 -38.2 -22.1 -28.6 227 226 A L H 3< S+ 0 0 9 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.740 102.8 54.5 -63.4 -24.1 -37.0 -19.3 -26.3 228 227 A C H << S+ 0 0 4 -3,-1.5 -1,-0.2 -4,-0.6 -2,-0.2 0.726 115.6 33.2 -83.4 -21.3 -33.9 -21.4 -25.8 229 228 A C H << S+ 0 0 17 -4,-0.8 2,-0.4 -3,-0.8 -2,-0.2 0.605 102.5 82.1-115.5 -10.9 -32.9 -21.8 -29.5 230 229 A H < - 0 0 13 -4,-2.1 -214,-0.1 -5,-0.2 6,-0.1 -0.797 63.6-152.1 -91.9 133.7 -34.0 -18.5 -30.9 231 230 A E S S+ 0 0 199 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.903 90.5 53.9 -66.4 -37.5 -31.7 -15.4 -30.5 232 231 A D S >> S- 0 0 64 -217,-0.2 4,-1.6 1,-0.1 3,-0.8 -0.864 74.1-155.2-103.9 114.1 -34.8 -13.1 -30.5 233 232 A P H 3> S+ 0 0 43 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.753 92.7 63.6 -65.5 -19.9 -37.4 -14.1 -27.9 234 233 A K H 3> S+ 0 0 46 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.929 103.4 47.1 -62.7 -44.6 -40.1 -12.4 -30.0 235 234 A H H <> S+ 0 0 55 -3,-0.8 4,-2.8 1,-0.2 5,-0.3 0.857 107.6 57.6 -66.3 -34.7 -39.5 -14.9 -32.8 236 235 A A H X S+ 0 0 0 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.928 110.0 43.0 -59.4 -49.4 -39.6 -17.7 -30.3 237 236 A V H X S+ 0 0 1 -4,-1.8 4,-2.3 2,-0.2 5,-0.2 0.945 116.8 46.8 -60.9 -52.2 -43.1 -16.8 -29.2 238 237 A L H X S+ 0 0 2 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.907 114.6 45.9 -57.8 -48.0 -44.4 -16.2 -32.7 239 238 A N H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.836 110.8 53.2 -67.7 -31.9 -42.9 -19.4 -34.2 240 239 A A H X S+ 0 0 0 -4,-1.8 4,-2.6 -5,-0.3 -2,-0.2 0.959 111.6 44.9 -68.5 -46.9 -44.2 -21.5 -31.3 241 240 A V H X S+ 0 0 3 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.914 117.0 46.8 -62.2 -41.9 -47.8 -20.3 -31.7 242 241 A Y H X S+ 0 0 18 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.934 115.0 43.3 -64.5 -52.0 -47.6 -20.7 -35.5 243 242 A L H X S+ 0 0 0 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.895 109.3 59.0 -68.0 -36.9 -46.1 -24.2 -35.5 244 243 A H H X S+ 0 0 15 -4,-2.6 4,-1.0 -5,-0.3 3,-0.3 0.943 111.6 41.3 -50.9 -46.5 -48.5 -25.3 -32.7 245 244 A G H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -39,-0.6 0.874 109.9 58.6 -74.1 -36.9 -51.4 -24.4 -35.0 246 245 A A H X S+ 0 0 10 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.814 100.2 56.5 -61.8 -33.1 -49.7 -25.9 -38.0 247 246 A C H X S+ 0 0 0 -4,-1.8 4,-2.1 -3,-0.3 -1,-0.2 0.873 105.5 51.6 -66.9 -37.5 -49.4 -29.3 -36.3 248 247 A A H X S+ 0 0 0 -4,-1.0 4,-1.7 -3,-0.3 -2,-0.2 0.883 109.0 51.1 -65.2 -36.7 -53.2 -29.3 -35.8 249 248 A E H < S+ 0 0 73 -4,-1.8 4,-0.5 2,-0.2 -2,-0.2 0.873 109.0 50.2 -67.2 -39.4 -53.6 -28.5 -39.6 250 249 A L H >X S+ 0 0 67 -4,-2.1 3,-1.3 1,-0.2 4,-0.5 0.935 108.1 54.6 -61.5 -47.2 -51.3 -31.5 -40.5 251 250 A W H >X S+ 0 0 26 -4,-2.1 4,-1.5 1,-0.2 3,-0.9 0.891 103.6 54.8 -50.5 -45.8 -53.4 -33.7 -38.2 252 251 A T H 3< S+ 0 0 47 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.547 87.1 79.1 -73.6 -8.2 -56.7 -32.8 -40.0 253 252 A D H <4 S+ 0 0 132 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.910 122.0 2.9 -59.6 -43.5 -55.5 -33.8 -43.5 254 253 A E H << S+ 0 0 176 -3,-0.9 2,-0.3 -4,-0.5 -2,-0.2 0.389 127.3 63.5-126.3 -1.0 -56.1 -37.5 -42.7 255 254 A H S < S- 0 0 85 -4,-1.5 2,-0.2 -5,-0.2 5,-0.1 -0.949 85.8-101.1-127.9 144.8 -57.6 -37.5 -39.1 256 255 A S > - 0 0 60 -2,-0.3 3,-2.0 1,-0.1 4,-0.3 -0.467 24.3-130.3 -64.0 136.8 -60.9 -36.0 -37.8 257 256 A A T 3 S+ 0 0 39 1,-0.3 3,-0.5 -2,-0.2 -1,-0.1 0.693 106.0 63.3 -55.2 -22.9 -60.6 -32.7 -35.9 258 257 A H T 3 S+ 0 0 163 1,-0.2 -1,-0.3 -48,-0.0 -2,-0.1 0.641 100.0 53.7 -73.7 -14.9 -62.7 -34.2 -33.1 259 258 A T S < S+ 0 0 73 -3,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.421 71.1 119.4-113.4 -0.9 -60.1 -36.9 -32.3 260 259 A L - 0 0 2 -3,-0.5 2,-0.4 -4,-0.3 3,-0.0 -0.381 46.6-152.2 -66.9 142.1 -56.7 -35.1 -31.7 261 260 A L > - 0 0 85 1,-0.1 3,-2.1 -2,-0.1 4,-0.5 -0.964 22.5-122.0-112.3 140.5 -55.0 -35.5 -28.3 262 261 A A T >> S+ 0 0 8 -49,-0.5 3,-1.7 -2,-0.4 4,-0.6 0.793 107.9 59.9 -50.5 -42.7 -52.7 -32.7 -27.1 263 262 A H H >> S+ 0 0 76 1,-0.3 4,-0.7 2,-0.2 3,-0.5 0.759 94.5 66.6 -62.0 -26.8 -49.5 -34.8 -26.7 264 263 A E H <> S+ 0 0 46 -3,-2.1 4,-1.5 1,-0.2 -1,-0.3 0.762 85.9 68.4 -65.8 -26.4 -49.8 -35.7 -30.4 265 264 A L H <> S+ 0 0 0 -3,-1.7 4,-1.8 -4,-0.5 3,-0.4 0.920 101.0 49.3 -54.5 -42.6 -49.0 -32.1 -31.4 266 265 A S H << S+ 0 0 0 -4,-0.6 -1,-0.2 -3,-0.5 -2,-0.2 0.789 108.6 52.1 -63.8 -33.8 -45.5 -32.8 -30.0 267 266 A D H < S+ 0 0 86 -4,-0.7 4,-0.3 -3,-0.2 -1,-0.2 0.745 113.0 45.5 -73.5 -27.7 -45.2 -36.0 -32.0 268 267 A I H >X S+ 0 0 23 -4,-1.5 4,-1.9 -3,-0.4 3,-0.7 0.738 92.2 79.7 -88.3 -30.6 -46.2 -34.1 -35.2 269 268 A L H 3X S+ 0 0 1 -4,-1.8 4,-2.9 1,-0.2 5,-0.3 0.810 81.3 65.7 -51.6 -36.4 -43.9 -31.1 -34.7 270 269 A P H 3> S+ 0 0 60 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.915 110.9 34.9 -56.3 -43.3 -40.7 -32.9 -35.9 271 270 A R H <> S+ 0 0 207 -3,-0.7 4,-1.2 -4,-0.3 -2,-0.2 0.842 118.4 51.4 -79.5 -39.2 -42.0 -33.3 -39.5 272 271 A V H >X S+ 0 0 6 -4,-1.9 4,-0.8 2,-0.2 3,-0.7 0.962 109.3 50.1 -62.2 -49.8 -43.9 -30.0 -39.5 273 272 A W H >< S+ 0 0 28 -4,-2.9 3,-1.3 1,-0.2 4,-0.3 0.906 105.5 57.6 -54.1 -43.1 -40.9 -28.0 -38.4 274 273 A K H >< S+ 0 0 143 -4,-1.3 3,-1.6 -5,-0.3 -1,-0.2 0.846 98.0 62.1 -56.7 -36.4 -38.7 -29.7 -41.1 275 274 A R H << S+ 0 0 142 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.764 102.8 50.3 -59.4 -31.5 -41.2 -28.3 -43.8 276 275 A F T << 0 0 2 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.377 360.0 360.0 -92.6 2.9 -40.3 -24.7 -42.7 277 276 A E < 0 0 155 -3,-1.6 -264,-0.1 -4,-0.3 -263,-0.1 -0.397 360.0 360.0 -92.6 360.0 -36.5 -25.3 -43.0