==== 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 26-APR-11 3RPH . 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) . 12643.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 203 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 2.9 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 . 18 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 32.5 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 1 1 1 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 2 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 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 0 124 0, 0.0 167,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -45.3 -3.2 -32.2 -37.0 2 1 A M - 0 0 102 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.360 360.0-122.4 -84.9 5.1 -2.2 -35.8 -36.2 3 2 A N - 0 0 152 1,-0.2 0, 0.0 2,-0.0 0, 0.0 0.949 36.9-167.7 47.9 59.2 -4.2 -36.9 -39.3 4 3 A V - 0 0 24 1,-0.1 -1,-0.2 197,-0.1 197,-0.1 -0.589 18.3-122.8 -75.8 130.3 -6.4 -39.2 -37.3 5 4 A P - 0 0 66 0, 0.0 197,-2.5 0, 0.0 2,-0.3 -0.351 18.1-115.8 -74.4 152.9 -8.4 -41.5 -39.6 6 5 A F B -a 202 0A 76 195,-0.2 2,-0.8 -2,-0.1 197,-0.2 -0.649 20.2-123.8 -79.8 142.9 -12.2 -41.7 -39.7 7 6 A W - 0 0 9 195,-2.3 2,-0.1 -2,-0.3 194,-0.0 -0.793 48.0-160.0 -82.7 109.6 -13.9 -45.0 -38.8 8 7 A T >> - 0 0 55 -2,-0.8 4,-2.3 195,-0.1 3,-0.5 -0.467 32.5 -98.4 -97.4 169.0 -15.8 -45.3 -42.0 9 8 A E H 3> S+ 0 0 65 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.844 124.1 54.5 -44.8 -44.8 -18.9 -47.2 -43.3 10 9 A E H 3> S+ 0 0 126 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.880 107.0 50.2 -67.4 -38.2 -16.5 -49.8 -44.8 11 10 A H H <> S+ 0 0 70 -3,-0.5 4,-0.9 2,-0.2 -2,-0.2 0.902 112.4 48.0 -59.5 -44.6 -14.9 -50.4 -41.4 12 11 A V H >X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 3,-1.1 0.952 111.7 49.3 -60.9 -51.0 -18.3 -50.7 -39.8 13 12 A R H 3< S+ 0 0 75 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.879 110.7 50.5 -57.6 -38.1 -19.5 -53.2 -42.5 14 13 A A H 3< S+ 0 0 88 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.647 119.0 35.7 -72.7 -19.2 -16.3 -55.3 -42.1 15 14 A T H << S+ 0 0 29 -3,-1.1 -2,-0.2 -4,-0.9 -1,-0.2 0.535 80.0 112.2-119.3 -12.1 -16.6 -55.6 -38.3 16 15 A L < - 0 0 24 -4,-2.0 2,-0.1 260,-0.2 214,-0.0 -0.425 68.0-117.7 -65.1 139.4 -20.3 -55.8 -37.3 17 16 A P - 0 0 35 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.362 15.8-119.6 -80.5 158.5 -21.1 -59.3 -36.0 18 17 A E - 0 0 158 211,-0.1 2,-0.4 -2,-0.1 259,-0.0 -0.417 10.3-141.7 -81.9 160.6 -23.4 -62.0 -37.2 19 18 A R - 0 0 134 -2,-0.1 4,-0.1 4,-0.0 210,-0.0 -0.812 31.1-146.9-123.1 89.7 -26.2 -63.4 -35.2 20 19 A D - 0 0 95 -2,-0.4 3,-0.2 2,-0.2 0, 0.0 -0.205 18.5-124.1 -66.1 151.7 -26.1 -67.0 -36.1 21 20 A A S S+ 0 0 107 1,-0.2 2,-1.3 3,-0.0 -1,-0.1 0.859 109.6 59.4 -53.4 -41.9 -29.1 -69.4 -36.4 22 21 A E S S+ 0 0 191 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.625 89.4 97.2 -94.7 70.7 -27.5 -71.7 -33.9 23 22 A S - 0 0 35 -2,-1.3 2,-0.3 -3,-0.2 -4,-0.0 -0.966 46.8-168.1-149.5 159.4 -27.2 -69.2 -31.0 24 23 A H >> - 0 0 126 -2,-0.3 3,-1.4 1,-0.0 4,-0.8 -0.869 49.6 -79.1-143.7 178.3 -29.2 -68.3 -27.9 25 24 A K G >4 S+ 0 0 137 -2,-0.3 3,-0.8 1,-0.3 4,-0.4 0.851 125.5 60.6 -56.1 -32.5 -29.2 -65.5 -25.3 26 25 A G G >4 S+ 0 0 38 1,-0.2 3,-1.1 2,-0.2 -1,-0.3 0.849 94.7 63.1 -60.6 -32.1 -26.1 -67.0 -23.5 27 26 A T G <4 S+ 0 0 60 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.853 107.2 43.5 -58.5 -35.5 -24.1 -66.7 -26.7 28 27 A Y G << S- 0 0 16 -4,-0.8 29,-0.8 -3,-0.8 -1,-0.2 0.353 109.1-136.8-100.7 5.4 -24.5 -62.9 -26.5 29 28 A G < - 0 0 4 -3,-1.1 29,-2.5 -4,-0.4 28,-1.9 0.267 13.9 -78.4 74.7 168.1 -23.9 -62.6 -22.8 30 29 A T E -b 58 0A 35 27,-0.2 68,-2.8 26,-0.1 69,-0.7 -0.959 41.2-160.6-110.5 126.3 -25.3 -60.7 -19.8 31 30 A A E -bc 59 99A 0 27,-2.5 29,-2.6 -2,-0.5 2,-0.5 -0.776 8.1-141.8-102.4 155.4 -24.5 -57.1 -19.3 32 31 A L E -bc 60 100A 0 67,-2.2 69,-2.5 -2,-0.3 2,-0.6 -0.960 10.3-165.3-118.1 127.2 -24.7 -55.1 -16.1 33 32 A L E -bc 61 101A 0 27,-2.8 29,-2.8 -2,-0.5 2,-0.8 -0.951 2.9-168.8-114.3 115.9 -25.9 -51.5 -16.2 34 33 A L E +bc 62 102A 0 67,-3.6 69,-2.2 -2,-0.6 2,-0.3 -0.871 43.7 116.4-105.7 97.6 -25.3 -49.4 -13.0 35 34 A A + 0 0 0 -2,-0.8 70,-0.2 27,-0.7 29,-0.2 -0.986 26.3 58.4-160.7 156.4 -27.3 -46.3 -13.7 36 35 A G - 0 0 0 68,-2.2 28,-1.1 -2,-0.3 2,-0.3 0.614 41.5-165.7 85.2 128.4 -30.2 -44.1 -12.6 37 36 A S - 0 0 13 3,-1.0 3,-0.5 68,-0.3 7,-0.1 -0.817 42.6 -85.5-135.7 173.2 -30.8 -42.3 -9.3 38 37 A D S S+ 0 0 86 -2,-0.3 -1,-0.0 1,-0.2 67,-0.0 0.859 126.7 31.0 -59.6 -38.7 -33.9 -40.7 -7.8 39 38 A D S S+ 0 0 163 1,-0.2 -1,-0.2 66,-0.1 3,-0.1 0.596 129.0 40.8 -96.7 -4.1 -33.4 -37.2 -9.4 40 39 A M S S+ 0 0 88 -3,-0.5 -3,-1.0 65,-0.3 3,-0.4 -0.458 71.6 138.4-130.2 58.6 -31.7 -38.5 -12.5 41 40 A P >> + 0 0 39 0, 0.0 3,-1.4 0, 0.0 4,-0.7 0.818 56.9 71.8 -74.0 -33.8 -33.9 -41.6 -13.3 42 41 A G H >> S+ 0 0 40 1,-0.3 4,-2.7 2,-0.2 3,-0.5 0.781 82.5 69.1 -57.3 -35.2 -34.1 -41.2 -17.0 43 42 A A H 3> S+ 0 0 8 -3,-0.4 4,-2.8 1,-0.2 5,-0.3 0.832 95.9 55.9 -54.8 -32.1 -30.5 -42.1 -17.8 44 43 A A H <> S+ 0 0 0 -3,-1.4 4,-1.9 -4,-0.3 -1,-0.2 0.875 109.4 45.0 -68.7 -38.9 -31.2 -45.7 -16.7 45 44 A L H <>S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.2 5,-0.8 0.946 113.4 47.0 -70.0 -50.5 -28.0 -51.7 -24.4 52 51 A M H ><5S+ 0 0 43 -4,-2.7 3,-0.6 1,-0.3 -1,-0.2 0.825 110.8 54.3 -66.9 -28.3 -30.9 -54.1 -25.2 53 52 A R T 3<5S+ 0 0 121 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.633 98.5 69.9 -68.2 -18.7 -31.1 -52.7 -28.7 54 53 A S T < 5S- 0 0 0 -3,-1.5 175,-0.3 -4,-0.4 -1,-0.2 -0.076 116.0 -87.3-107.5 33.1 -27.5 -53.4 -29.3 55 54 A G T < 5S+ 0 0 12 -3,-0.6 -3,-0.1 1,-0.2 -2,-0.1 0.522 74.3 138.7 89.4 8.0 -27.1 -57.2 -29.5 56 55 A L < - 0 0 8 -5,-0.8 -27,-0.2 1,-0.1 -1,-0.2 -0.145 49.3-136.1 -67.5 174.3 -26.6 -58.4 -25.9 57 56 A G S S+ 0 0 17 -28,-1.9 2,-0.3 -29,-0.8 -27,-0.2 0.812 80.3 4.0 -98.1 -49.0 -28.3 -61.5 -24.6 58 57 A K E -b 30 0A 102 -29,-2.5 -27,-2.5 -33,-0.2 -1,-0.4 -0.974 61.8-151.7-135.4 153.4 -29.5 -60.4 -21.2 59 58 A L E -b 31 0A 2 18,-0.4 20,-2.6 -2,-0.3 2,-0.5 -0.992 4.2-168.9-127.9 127.5 -29.5 -57.1 -19.3 60 59 A V E -bd 32 79A 21 -29,-2.6 -27,-2.8 -2,-0.4 2,-0.6 -0.961 12.8-156.2-107.4 126.0 -29.4 -56.6 -15.5 61 60 A I E -bd 33 80A 0 18,-2.6 20,-2.0 -2,-0.5 2,-1.1 -0.935 4.8-163.0-108.4 113.6 -30.1 -53.0 -14.4 62 61 A G E +b 34 0A 0 -29,-2.8 -27,-0.7 -2,-0.6 23,-0.6 -0.767 38.1 144.2 -94.4 83.8 -28.7 -52.1 -11.0 63 62 A T - 0 0 0 -2,-1.1 20,-2.1 18,-0.4 21,-0.6 -0.733 57.4 -72.8-121.0 169.0 -30.7 -49.0 -10.4 64 63 A S >> - 0 0 2 -28,-1.1 3,-1.9 -2,-0.3 4,-1.2 -0.332 48.4-112.4 -63.2 146.2 -32.2 -47.4 -7.4 65 64 A E T 34 S+ 0 0 88 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.829 115.0 50.6 -47.9 -44.8 -35.3 -49.2 -6.1 66 65 A N T 34 S+ 0 0 101 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.603 104.3 58.9 -77.2 -9.6 -37.7 -46.3 -7.1 67 66 A V T X> S+ 0 0 2 -3,-1.9 3,-1.5 1,-0.1 4,-0.8 0.773 87.2 77.7 -86.1 -30.8 -36.4 -46.1 -10.6 68 67 A I H >X S+ 0 0 12 -4,-1.2 4,-1.8 -3,-0.4 3,-1.6 0.888 90.0 51.6 -44.8 -55.5 -37.2 -49.8 -11.4 69 68 A P H 34 S+ 0 0 79 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.729 104.8 59.0 -61.5 -17.9 -41.0 -49.2 -12.0 70 69 A L H <4 S+ 0 0 100 -3,-1.5 -2,-0.2 -4,-0.2 4,-0.2 0.647 109.8 42.2 -83.3 -20.0 -40.2 -46.4 -14.4 71 70 A I H XX S+ 0 0 1 -3,-1.6 4,-2.7 -4,-0.8 3,-1.3 0.839 97.8 72.6 -91.6 -41.0 -38.2 -48.7 -16.7 72 71 A V T 3< S+ 0 0 60 -4,-1.8 -2,-0.1 1,-0.3 6,-0.1 0.812 93.2 50.9 -50.7 -46.9 -40.4 -51.8 -16.8 73 72 A P T 34 S+ 0 0 106 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.816 121.1 36.7 -66.8 -24.8 -43.4 -50.6 -18.9 74 73 A V T <4 S+ 0 0 80 -3,-1.3 -2,-0.2 1,-0.2 -3,-0.1 0.822 133.3 23.4 -91.0 -32.2 -40.9 -49.4 -21.6 75 74 A L >< + 0 0 6 -4,-2.7 3,-1.6 1,-0.1 -1,-0.2 -0.623 63.2 162.0-137.6 67.1 -38.3 -52.1 -21.4 76 75 A P T 3 + 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.617 68.8 74.3 -70.3 -5.5 -39.9 -55.3 -19.9 77 76 A E T 3 S+ 0 0 123 -3,-0.1 -18,-0.4 -5,-0.1 2,-0.2 0.613 80.4 86.5 -80.0 -11.8 -37.0 -57.4 -21.2 78 77 A A < - 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0 0 125 -2,-0.3 2,-0.2 1,-0.1 27,-0.1 -0.333 59.6 -94.3 -61.5 148.9 -17.0 -57.3 -5.5 93 92 A L - 0 0 27 25,-0.4 -1,-0.1 1,-0.1 -5,-0.0 -0.470 28.8-162.3 -64.3 134.2 -19.6 -58.7 -7.8 94 93 A E S S+ 0 0 182 -2,-0.2 2,-0.2 -3,-0.1 -1,-0.1 0.722 71.6 74.4 -90.8 -19.6 -20.3 -62.4 -7.2 95 94 A E S S- 0 0 93 1,-0.0 2,-0.4 0, 0.0 -2,-0.1 -0.565 83.0-123.2 -92.9 153.7 -22.0 -62.8 -10.7 96 95 A T - 0 0 133 -2,-0.2 2,-0.3 26,-0.1 -66,-0.1 -0.842 28.2-170.9 -99.2 132.9 -20.1 -62.8 -14.0 97 96 A Y - 0 0 24 -2,-0.4 -66,-0.2 1,-0.1 3,-0.1 -0.925 29.0-139.0-124.0 150.5 -20.9 -60.3 -16.6 98 97 A R S S- 0 0 97 -68,-2.8 2,-0.3 -2,-0.3 -67,-0.2 0.795 90.4 -8.8 -71.7 -32.3 -19.9 -60.0 -20.2 99 98 A A E -c 31 0A 0 -69,-0.7 -67,-2.2 25,-0.2 2,-0.4 -0.954 65.5-150.2-162.8 153.4 -19.5 -56.2 -19.9 100 99 A I E -ce 32 126A 0 25,-2.1 27,-2.6 -2,-0.3 2,-0.4 -0.990 4.8-167.3-131.8 137.2 -20.4 -53.6 -17.3 101 100 A A E -ce 33 127A 0 -69,-2.5 -67,-3.6 -2,-0.4 2,-0.4 -0.998 10.3-177.0-120.7 141.4 -21.4 -49.9 -17.5 102 101 A I E +ce 34 128A 0 25,-2.8 27,-2.2 -2,-0.4 30,-0.2 -0.989 47.2 35.1-135.7 138.4 -21.5 -47.5 -14.6 103 102 A G > + 0 0 0 -69,-2.2 3,-2.7 -2,-0.4 28,-1.4 -0.069 53.7 130.5 127.1 -36.0 -22.5 -43.8 -14.2 104 103 A P T 3 S+ 0 0 0 0, 0.0 -68,-2.2 0, 0.0 -1,-0.3 -0.341 94.3 3.0 -57.2 132.5 -25.3 -42.5 -16.3 105 104 A G T 3 S+ 0 0 7 1,-0.2 -65,-0.3 -70,-0.2 -68,-0.3 0.603 104.2 125.4 66.6 11.6 -27.7 -40.7 -13.9 106 105 A L < - 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I 0 193A 45 -8,-2.2 -8,-3.0 -2,-0.3 2,-0.4 -0.930 20.4-135.5-137.9 155.8 -10.0 -42.7 -34.8 202 201 A L E -aI 6 192A 25 -197,-2.5 -195,-2.3 -2,-0.3 -10,-0.2 -0.940 22.9-127.2-108.3 143.7 -12.5 -39.9 -35.5 203 202 A N - 0 0 6 -12,-2.7 -12,-0.3 -2,-0.4 -13,-0.3 -0.767 15.7-166.8 -90.9 123.4 -16.2 -40.5 -35.9 204 203 A P + 0 0 56 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.505 59.3 83.0 -87.7 -2.5 -17.7 -39.1 -39.1 205 204 A T + 0 0 15 -14,-0.1 -14,-0.3 2,-0.0 -15,-0.2 -0.610 59.4 55.2-105.9 161.5 -21.4 -39.4 -38.2 206 205 A G - 0 0 19 39,-0.5 2,-0.3 -2,-0.2 39,-0.1 -0.346 45.3-154.3 108.3 162.9 -23.8 -37.3 -36.2 207 206 A N > - 0 0 52 -2,-0.1 3,-2.1 50,-0.1 4,-0.1 -0.905 47.0 -65.2-162.5-177.1 -25.1 -33.8 -36.1 208 207 A G G > S+ 0 0 54 1,-0.3 3,-1.7 -2,-0.3 -19,-0.0 0.570 111.6 81.6 -63.7 -8.9 -26.6 -31.2 -33.9 209 208 A A G 3 S+ 0 0 1 1,-0.3 -1,-0.3 39,-0.1 51,-0.0 0.790 90.1 58.7 -61.5 -25.9 -29.8 -33.2 -33.3 210 209 A L G < S+ 0 0 30 -3,-2.1 2,-2.2 1,-0.2 -1,-0.3 0.549 77.1 97.2 -76.3 -10.0 -27.6 -35.0 -30.7 211 210 A A < + 0 0 87 -3,-1.7 2,-0.3 -4,-0.1 -1,-0.2 -0.428 68.0 87.6 -86.6 65.3 -26.9 -31.7 -28.8 212 211 A K S > S- 0 0 80 -2,-2.2 3,-1.5 50,-0.0 46,-0.0 -0.967 88.0 -71.6-162.0 147.1 -29.6 -32.3 -26.2 213 212 A G T 3 S+ 0 0 72 -2,-0.3 49,-0.5 1,-0.2 -2,-0.0 -0.033 108.6 22.8 -46.8 134.9 -29.8 -34.1 -22.9 214 213 A G T >> S+ 0 0 16 48,-0.1 4,-1.9 47,-0.1 3,-0.7 0.108 82.7 108.1 102.0 -19.9 -29.7 -37.9 -22.8 215 214 A T H <> S+ 0 0 19 -3,-1.5 4,-1.9 1,-0.3 -2,-0.1 0.861 81.3 50.8 -62.7 -35.5 -28.0 -38.7 -26.0 216 215 A G H 3> S+ 0 0 14 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.759 105.4 57.4 -71.2 -26.9 -24.8 -39.7 -24.3 217 216 A D H <> S+ 0 0 32 -3,-0.7 4,-2.0 2,-0.2 -2,-0.2 0.925 106.9 48.1 -65.6 -44.5 -26.8 -42.1 -22.0 218 217 A T H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.917 110.6 53.1 -57.2 -46.5 -28.2 -43.8 -25.0 219 218 A L H X S+ 0 0 4 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.925 104.7 54.3 -56.6 -46.6 -24.6 -44.0 -26.3 220 219 A T H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.933 110.0 47.2 -57.0 -42.6 -23.3 -45.6 -23.1 221 220 A G H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.3 0.934 109.4 53.2 -65.1 -41.7 -25.9 -48.3 -23.5 222 221 A M H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.930 109.3 48.6 -59.1 -44.1 -25.1 -48.9 -27.1 223 222 A I H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.927 110.6 52.9 -58.4 -48.5 -21.5 -49.4 -26.3 224 223 A L H X S+ 0 0 0 -4,-2.2 4,-0.7 -5,-0.3 -2,-0.2 0.935 112.4 42.7 -51.7 -51.3 -22.5 -51.8 -23.5 225 224 A G H >X S+ 0 0 0 -4,-2.6 3,-1.2 1,-0.2 4,-0.9 0.924 113.0 52.7 -64.8 -42.0 -24.6 -54.0 -25.8 226 225 A M H >X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.3 3,-0.6 0.849 100.9 61.3 -67.2 -29.9 -22.0 -53.9 -28.6 227 226 A L H 3< S+ 0 0 10 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.774 103.2 53.8 -62.8 -23.9 -19.3 -55.1 -26.2 228 227 A C H << S+ 0 0 4 -3,-1.2 -1,-0.2 -4,-0.7 -2,-0.2 0.756 116.3 33.3 -82.4 -26.5 -21.4 -58.2 -25.7 229 228 A C H << S+ 0 0 18 -4,-0.9 2,-0.4 -3,-0.6 -2,-0.2 0.578 102.6 80.6-111.4 -12.1 -21.8 -59.2 -29.4 230 229 A H < - 0 0 14 -4,-2.1 6,-0.1 -5,-0.2 -214,-0.1 -0.825 64.1-150.9 -93.1 134.1 -18.4 -58.1 -30.9 231 230 A E S S+ 0 0 200 -2,-0.4 -1,-0.1 1,-0.1 3,-0.1 0.912 90.3 53.8 -63.5 -40.6 -15.4 -60.3 -30.4 232 231 A D S >> S- 0 0 61 -217,-0.2 4,-1.5 1,-0.1 3,-0.7 -0.848 73.5-155.2 -99.7 113.7 -13.1 -57.2 -30.5 233 232 A P H 3> S+ 0 0 40 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.782 93.3 63.7 -63.8 -20.7 -14.1 -54.6 -27.9 234 233 A K H 3> S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.936 103.9 47.5 -62.7 -44.1 -12.4 -51.9 -30.0 235 234 A H H <> S+ 0 0 54 -3,-0.7 4,-2.9 1,-0.2 5,-0.3 0.851 108.0 56.1 -64.0 -37.1 -14.9 -52.6 -32.8 236 235 A A H X S+ 0 0 0 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.922 110.6 43.5 -60.8 -47.7 -17.8 -52.5 -30.4 237 236 A V H X S+ 0 0 1 -4,-2.1 4,-2.2 2,-0.2 5,-0.2 0.938 116.8 46.2 -62.5 -50.5 -16.8 -49.0 -29.2 238 237 A L H X S+ 0 0 3 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.912 114.3 47.2 -61.6 -46.9 -16.2 -47.7 -32.7 239 238 A N H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 5,-0.3 0.848 110.3 53.3 -63.4 -36.7 -19.4 -49.2 -34.1 240 239 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 -5,-0.3 -2,-0.2 0.958 110.6 45.0 -63.9 -46.7 -21.4 -47.9 -31.3 241 240 A V H X S+ 0 0 3 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.935 116.5 47.8 -61.9 -42.4 -20.2 -44.3 -31.7 242 241 A Y H X S+ 0 0 18 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.934 113.7 44.2 -64.3 -54.4 -20.7 -44.6 -35.5 243 242 A L H X S+ 0 0 0 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.887 109.6 57.7 -64.8 -35.7 -24.2 -46.1 -35.5 244 243 A H H X S+ 0 0 16 -4,-2.4 4,-1.2 -5,-0.3 3,-0.3 0.952 111.2 42.6 -54.2 -48.7 -25.3 -43.6 -32.7 245 244 A G H X S+ 0 0 1 -4,-2.0 4,-1.8 1,-0.2 -39,-0.5 0.902 110.1 57.3 -67.3 -39.2 -24.4 -40.7 -35.0 246 245 A A H X S+ 0 0 4 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.826 100.5 57.6 -62.9 -31.0 -25.9 -42.4 -38.0 247 246 A C H X S+ 0 0 0 -4,-1.9 4,-2.1 -3,-0.3 -1,-0.2 0.878 105.9 50.2 -66.9 -39.9 -29.3 -42.6 -36.3 248 247 A A H X S+ 0 0 0 -4,-1.2 4,-1.9 -3,-0.4 -2,-0.2 0.864 108.8 52.5 -63.1 -34.8 -29.2 -38.8 -35.9 249 248 A E H < S+ 0 0 72 -4,-1.8 4,-0.5 2,-0.2 -2,-0.2 0.885 108.4 49.6 -70.1 -37.8 -28.4 -38.5 -39.6 250 249 A L H >X S+ 0 0 73 -4,-2.1 3,-1.4 1,-0.2 4,-0.5 0.943 108.4 54.8 -64.1 -46.7 -31.4 -40.7 -40.5 251 250 A W H >X S+ 0 0 23 -4,-2.1 4,-1.7 1,-0.3 3,-1.1 0.912 103.3 55.1 -49.5 -46.6 -33.6 -38.6 -38.2 252 251 A T H 3< S+ 0 0 45 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.595 87.0 80.0 -74.2 -5.7 -32.7 -35.3 -40.0 253 252 A D H <4 S+ 0 0 122 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.923 121.1 2.0 -63.0 -41.9 -33.7 -36.5 -43.4 254 253 A E H << S+ 0 0 175 -3,-1.1 2,-0.3 -4,-0.5 -2,-0.2 0.403 126.8 63.5-126.6 0.4 -37.4 -35.8 -42.6 255 254 A H S < S- 0 0 89 -4,-1.7 2,-0.2 -5,-0.2 5,-0.1 -0.943 86.5-100.1-128.8 146.2 -37.4 -34.3 -39.1 256 255 A S > - 0 0 59 -2,-0.3 3,-2.0 1,-0.1 4,-0.3 -0.426 23.8-130.9 -66.9 138.5 -35.9 -31.1 -37.8 257 256 A A T 3 S+ 0 0 38 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.693 105.8 64.1 -58.5 -19.6 -32.6 -31.4 -35.9 258 257 A H T 3 S+ 0 0 157 1,-0.2 -1,-0.3 -48,-0.0 -2,-0.1 0.656 99.8 53.5 -76.0 -13.0 -34.1 -29.3 -33.1 259 258 A T S < S+ 0 0 73 -3,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.446 71.0 119.4-113.0 -2.2 -36.7 -31.9 -32.3 260 259 A L - 0 0 1 -3,-0.4 2,-0.4 -4,-0.3 3,-0.0 -0.372 45.4-154.0 -69.3 139.3 -35.0 -35.3 -31.7 261 260 A L > - 0 0 86 1,-0.1 3,-2.1 -2,-0.1 4,-0.5 -0.958 23.8-121.1-112.3 138.3 -35.4 -37.0 -28.3 262 261 A A T >> S+ 0 0 8 -49,-0.5 3,-1.7 -2,-0.4 4,-0.6 0.790 108.1 60.9 -45.6 -45.9 -32.5 -39.4 -27.2 263 262 A H H >> S+ 0 0 80 1,-0.3 4,-0.7 2,-0.2 3,-0.6 0.784 93.3 66.5 -58.1 -26.7 -34.8 -42.4 -26.8 264 263 A E H <> S+ 0 0 45 -3,-2.1 4,-1.8 1,-0.2 -1,-0.3 0.746 86.9 68.4 -67.4 -23.4 -35.7 -42.2 -30.4 265 264 A L H <> S+ 0 0 0 -3,-1.7 4,-2.0 -4,-0.5 3,-0.4 0.945 99.6 50.3 -57.2 -41.7 -32.1 -43.1 -31.4 266 265 A S H << S+ 0 0 1 -4,-0.6 -1,-0.2 -3,-0.6 -2,-0.2 0.761 108.3 51.7 -62.6 -33.8 -32.9 -46.5 -30.0 267 266 A D H < S+ 0 0 92 -4,-0.7 4,-0.3 -3,-0.3 -1,-0.2 0.756 113.4 45.7 -73.8 -30.7 -36.1 -46.7 -32.1 268 267 A I H >X S+ 0 0 24 -4,-1.8 4,-2.0 -3,-0.4 3,-0.8 0.758 93.2 78.3 -82.2 -34.5 -34.1 -45.8 -35.2 269 268 A L H 3X S+ 0 0 1 -4,-2.0 4,-3.3 1,-0.2 5,-0.3 0.828 82.1 64.2 -50.8 -37.6 -31.1 -48.1 -34.7 270 269 A P H 3> S+ 0 0 59 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.921 112.2 35.3 -57.3 -42.7 -32.9 -51.3 -35.9 271 270 A R H <> S+ 0 0 207 -3,-0.8 4,-1.2 -4,-0.3 -2,-0.2 0.855 117.9 52.4 -79.1 -37.6 -33.3 -50.0 -39.4 272 271 A V H >X S+ 0 0 7 -4,-2.0 3,-0.6 2,-0.2 4,-0.6 0.947 109.0 49.3 -62.3 -47.0 -30.0 -48.1 -39.5 273 272 A W H >< S+ 0 0 28 -4,-3.3 3,-1.5 1,-0.2 4,-0.2 0.894 104.8 59.6 -59.1 -41.8 -28.0 -51.2 -38.4 274 273 A K H >< S+ 0 0 146 -4,-1.3 3,-1.6 -5,-0.3 -1,-0.2 0.848 96.8 61.2 -53.6 -39.5 -29.7 -53.3 -41.1 275 274 A R H << S+ 0 0 135 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.736 102.6 51.8 -59.9 -27.1 -28.3 -50.9 -43.7 276 275 A F T << 0 0 2 -3,-1.5 -1,-0.3 -4,-0.6 -260,-0.2 0.337 360.0 360.0 -95.5 7.3 -24.7 -51.9 -42.6 277 276 A E < 0 0 156 -3,-1.6 -264,-0.1 -4,-0.2 -263,-0.0 -0.375 360.0 360.0 -98.5 360.0 -25.3 -55.6 -42.9