==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-MAR-12 4ANE . COMPND 2 MOLECULE: NUCLEOSIDE DIPHOSPHATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR F.GEORGESCAULD,L.MOYNIE,J.HABERSETZER,I.LASCU,A.DAUTANT . 795 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31158.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 130 16.4 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 . 2 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 . 3 0.4 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 . 39 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 244 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.3 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 0 12 1 7 3 6 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 0 6 0 0 6 6 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 3 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 2 A T 0 0 132 0, 0.0 77,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 151.9 -3.0 -30.8 15.1 2 3 A E - 0 0 74 75,-0.1 75,-2.3 74,-0.1 2,-0.3 -0.292 360.0-171.4 -61.3 132.3 -0.7 -28.1 13.8 3 4 A R E -A 76 0A 87 73,-0.2 2,-0.3 118,-0.1 73,-0.2 -0.941 8.3-176.0-128.5 149.7 1.9 -26.8 16.2 4 5 A T E -A 75 0A 0 71,-2.6 71,-2.8 -2,-0.3 2,-0.5 -0.958 26.3-115.7-138.9 156.3 4.4 -24.0 16.2 5 6 A L E -A 74 0A 0 -2,-0.3 113,-1.7 69,-0.2 2,-0.4 -0.831 28.3-170.9 -93.7 132.8 7.2 -22.7 18.4 6 7 A V E -AB 73 117A 3 67,-2.8 67,-2.6 -2,-0.5 2,-0.4 -0.971 2.0-168.2-121.2 136.5 6.9 -19.3 20.1 7 8 A L E -AB 72 116A 0 109,-2.3 109,-1.9 -2,-0.4 2,-0.7 -0.990 14.0-153.6-122.3 129.8 9.6 -17.5 22.0 8 9 A I E -AB 71 115A 4 63,-3.3 63,-2.1 -2,-0.4 107,-0.2 -0.944 31.0-140.1 -95.8 118.5 9.2 -14.5 24.1 9 10 A K >> - 0 0 13 105,-2.2 4,-1.5 -2,-0.7 3,-0.9 -0.187 26.2 -92.9 -79.1 170.2 12.6 -12.9 23.9 10 11 A P H 3> S+ 0 0 8 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.822 126.1 54.3 -56.8 -33.2 14.4 -11.2 26.8 11 12 A D H 3> S+ 0 0 14 1,-0.2 4,-1.8 2,-0.2 6,-0.1 0.844 104.1 56.4 -67.6 -32.6 13.0 -7.7 25.9 12 13 A G H <4>S+ 0 0 0 -3,-0.9 5,-2.4 102,-0.3 6,-0.3 0.873 112.5 41.3 -64.8 -37.7 9.5 -9.2 26.1 13 14 A I H ><5S+ 0 0 26 -4,-1.5 3,-1.9 56,-0.3 -2,-0.2 0.930 112.9 52.7 -74.2 -46.8 10.1 -10.4 29.6 14 15 A E H 3<5S+ 0 0 164 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.799 109.9 50.3 -59.6 -29.2 11.9 -7.2 30.7 15 16 A R T 3<5S- 0 0 92 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.246 113.2-117.7 -95.0 13.5 9.0 -5.1 29.5 16 17 A Q T < 5S+ 0 0 70 -3,-1.9 4,-0.2 1,-0.1 -3,-0.2 0.902 73.6 130.5 52.8 50.7 6.4 -7.2 31.3 17 18 A L >< + 0 0 15 -5,-2.4 4,-2.3 2,-0.1 5,-0.3 0.215 30.6 105.1-116.1 13.3 4.7 -8.3 28.2 18 19 A I H > S+ 0 0 1 -6,-0.3 4,-2.3 -5,-0.2 5,-0.2 0.960 87.1 41.6 -56.1 -54.2 4.5 -12.1 28.9 19 20 A G H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.896 112.9 53.3 -59.7 -46.0 0.8 -12.0 29.7 20 21 A E H > S+ 0 0 58 -4,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.921 112.4 44.9 -55.8 -46.3 -0.1 -9.6 26.9 21 22 A I H X S+ 0 0 0 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.913 114.1 46.9 -67.8 -43.7 1.6 -11.9 24.3 22 23 A I H X S+ 0 0 4 -4,-2.3 4,-2.6 -5,-0.3 133,-0.2 0.918 110.7 54.8 -67.0 -38.4 0.1 -15.1 25.7 23 24 A S H X S+ 0 0 25 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.890 105.2 51.9 -58.5 -45.0 -3.3 -13.4 25.8 24 25 A R H X S+ 0 0 12 -4,-2.0 4,-1.1 2,-0.2 -1,-0.2 0.890 111.2 48.5 -59.5 -41.5 -3.2 -12.4 22.1 25 26 A I H <>S+ 0 0 7 -4,-1.7 5,-1.6 2,-0.2 4,-0.3 0.928 113.4 46.6 -62.3 -48.1 -2.4 -16.1 21.2 26 27 A E H ><5S+ 0 0 6 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.912 110.1 51.2 -62.5 -44.8 -5.2 -17.4 23.4 27 28 A R H 3<5S+ 0 0 76 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.766 99.4 65.9 -69.1 -21.8 -7.8 -14.9 22.1 28 29 A K T 3<5S- 0 0 0 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.646 124.4-105.7 -67.9 -16.5 -6.8 -15.9 18.5 29 30 A G T < 5S+ 0 0 30 -3,-1.8 2,-0.2 1,-0.3 49,-0.2 0.514 78.9 130.3 102.3 9.4 -8.3 -19.3 19.4 30 31 A L < - 0 0 0 -5,-1.6 -1,-0.3 47,-0.1 2,-0.3 -0.602 48.8-131.9 -94.8 156.4 -4.9 -21.1 19.8 31 32 A T E -C 76 0A 55 45,-3.0 45,-2.8 -2,-0.2 2,-0.8 -0.810 11.4-125.5-112.4 149.4 -3.9 -23.3 22.8 32 33 A I E +C 75 0A 15 -2,-0.3 43,-0.2 43,-0.2 3,-0.1 -0.833 29.7 174.2 -89.6 107.0 -0.7 -23.3 24.8 33 34 A A E + 0 0 32 41,-2.9 2,-0.3 -2,-0.8 42,-0.2 0.670 69.5 7.1 -91.8 -20.1 0.6 -26.9 24.7 34 35 A A E +C 74 0A 17 40,-1.3 40,-1.7 101,-0.0 -1,-0.3 -0.968 65.0 179.8-158.6 153.9 3.9 -26.3 26.5 35 36 A L E +C 73 0A 4 138,-0.3 138,-2.1 -2,-0.3 2,-0.3 -0.922 6.4 163.7-162.5 126.5 5.3 -23.3 28.3 36 37 A Q E -CD 72 172A 60 36,-2.6 36,-2.8 -2,-0.3 2,-0.5 -0.937 29.6-143.0-154.9 129.6 8.6 -22.7 30.1 37 38 A L E +C 71 0A 22 134,-2.4 134,-0.3 -2,-0.3 2,-0.3 -0.790 46.2 151.8 -83.0 128.2 10.7 -19.7 31.4 38 39 A R E -C 70 0A 66 32,-2.8 32,-2.8 -2,-0.5 2,-0.3 -0.974 47.0-106.9-153.6 164.3 14.3 -20.6 30.8 39 40 A T - 0 0 113 -2,-0.3 2,-0.5 30,-0.2 27,-0.1 -0.710 35.5-130.0 -93.9 152.5 17.8 -19.4 30.2 40 41 A V - 0 0 12 25,-0.3 2,-0.1 -2,-0.3 28,-0.1 -0.913 15.5-144.1-110.8 120.6 19.3 -20.0 26.8 41 42 A S > - 0 0 64 -2,-0.5 4,-2.5 1,-0.1 5,-0.2 -0.351 25.6-113.2 -75.7 160.9 22.8 -21.6 26.4 42 43 A A H > S+ 0 0 78 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.854 119.3 54.5 -60.4 -35.7 25.2 -20.5 23.6 43 44 A E H > S+ 0 0 138 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.910 109.3 47.1 -67.6 -41.6 24.8 -23.9 22.1 44 45 A L H > S+ 0 0 9 1,-0.2 4,-3.1 2,-0.2 -2,-0.2 0.934 110.9 51.1 -64.7 -47.8 21.0 -23.5 21.9 45 46 A A H X S+ 0 0 1 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.886 109.3 50.0 -56.7 -43.9 21.2 -20.0 20.5 46 47 A S H < S+ 0 0 53 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.851 114.6 45.6 -68.1 -31.4 23.6 -21.0 17.7 47 48 A Q H >< S+ 0 0 85 -4,-1.5 3,-1.0 -5,-0.2 -2,-0.2 0.897 112.2 50.4 -74.4 -42.7 21.2 -23.9 16.8 48 49 A H H 3< S+ 0 0 8 -4,-3.1 3,-0.3 1,-0.2 -2,-0.2 0.897 121.9 32.6 -62.2 -41.9 18.1 -21.8 17.0 49 50 A Y T >< S+ 0 0 11 -4,-2.3 3,-2.1 -5,-0.2 4,-0.3 0.106 79.9 123.8-102.8 21.3 19.6 -19.1 14.7 50 51 A A G X + 0 0 46 -3,-1.0 3,-1.5 1,-0.3 -1,-0.2 0.801 66.8 63.1 -57.3 -31.3 21.7 -21.4 12.5 51 52 A E G 3 S+ 0 0 128 -3,-0.3 3,-0.3 1,-0.3 -1,-0.3 0.714 101.7 52.1 -67.1 -19.1 20.0 -20.2 9.3 52 53 A H G X S+ 0 0 59 -3,-2.1 3,-3.0 1,-0.2 -1,-0.3 0.400 72.9 116.1 -93.9 -1.1 21.3 -16.7 9.9 53 54 A E T < S+ 0 0 144 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.1 0.745 76.3 47.6 -43.1 -37.0 25.0 -17.7 10.4 54 55 A G T 3 S+ 0 0 82 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.533 92.3 105.6 -83.8 -4.8 26.2 -15.8 7.3 55 56 A K S X S- 0 0 95 -3,-3.0 3,-1.8 1,-0.1 4,-0.3 -0.447 76.5-123.9 -84.3 148.9 24.4 -12.6 8.1 56 57 A P T 3 S+ 0 0 132 0, 0.0 3,-0.3 0, 0.0 4,-0.2 0.798 112.2 49.2 -55.9 -33.1 25.9 -9.3 9.4 57 58 A F T 3> S+ 0 0 95 1,-0.2 4,-1.6 2,-0.1 5,-0.2 0.249 80.2 103.6 -94.6 10.2 23.6 -9.3 12.4 58 59 A F H <> S+ 0 0 38 -3,-1.8 4,-1.9 1,-0.2 3,-0.4 0.938 78.1 50.1 -61.1 -51.6 24.2 -12.9 13.4 59 60 A G H > S+ 0 0 34 -3,-0.3 4,-2.2 -4,-0.3 -1,-0.2 0.908 110.0 52.0 -52.6 -45.3 26.5 -12.2 16.4 60 61 A S H > S+ 0 0 54 -4,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.800 106.1 52.8 -67.5 -32.1 24.0 -9.8 17.8 61 62 A L H X S+ 0 0 35 -4,-1.6 4,-2.0 -3,-0.4 -1,-0.2 0.925 111.2 47.9 -66.2 -44.0 21.1 -12.2 17.6 62 63 A L H X S+ 0 0 40 -4,-1.9 4,-0.9 2,-0.2 -2,-0.2 0.904 112.4 48.0 -61.9 -46.9 23.1 -14.8 19.6 63 64 A E H >< S+ 0 0 136 -4,-2.2 3,-0.8 1,-0.2 4,-0.4 0.950 112.0 48.7 -61.8 -49.8 24.2 -12.4 22.2 64 65 A F H >< S+ 0 0 39 -4,-2.0 3,-1.4 1,-0.2 4,-0.3 0.891 105.9 54.6 -62.4 -41.5 20.8 -11.0 22.9 65 66 A I H 3< S+ 0 0 1 -4,-2.0 -25,-0.3 1,-0.3 3,-0.3 0.745 113.4 44.1 -66.8 -21.0 19.0 -14.3 23.2 66 67 A T T << S+ 0 0 59 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.401 90.6 88.7 -98.1 0.0 21.4 -15.3 25.9 67 68 A S S < S- 0 0 77 -3,-1.4 -1,-0.2 -4,-0.4 -2,-0.2 0.655 103.6 -15.8 -77.6 -13.9 21.3 -12.0 27.7 68 69 A G S S- 0 0 18 -4,-0.3 -28,-0.3 -3,-0.3 -1,-0.1 -0.980 91.3 -52.1-174.6 175.4 18.4 -12.9 29.9 69 70 A P - 0 0 56 0, 0.0 2,-0.3 0, 0.0 -56,-0.3 -0.174 46.7-164.4 -64.5 154.0 15.6 -15.4 30.4 70 71 A V E - C 0 38A 0 -32,-2.8 -32,-2.8 -57,-0.1 2,-0.6 -0.901 18.6-125.2-126.1 163.2 13.1 -16.2 27.6 71 72 A V E -AC 8 37A 1 -63,-2.1 -63,-3.3 -2,-0.3 2,-0.4 -0.958 24.2-165.0-107.5 122.1 9.8 -17.8 27.6 72 73 A A E +AC 7 36A 0 -36,-2.8 -36,-2.6 -2,-0.6 2,-0.3 -0.866 12.5 175.2-103.4 140.2 9.4 -20.8 25.2 73 74 A A E -AC 6 35A 6 -67,-2.6 -67,-2.8 -2,-0.4 2,-0.6 -0.995 31.2-138.2-141.7 144.7 6.0 -22.2 24.2 74 75 A I E -AC 5 34A 0 -40,-1.7 -41,-2.9 -2,-0.3 -40,-1.3 -0.941 27.6-161.3 -98.2 124.9 4.5 -24.7 22.0 75 76 A V E -AC 4 32A 0 -71,-2.8 -71,-2.6 -2,-0.6 2,-0.3 -0.925 9.1-170.3-111.9 132.4 1.4 -23.2 20.4 76 77 A E E +AC 3 31A 45 -45,-2.8 -45,-3.0 -2,-0.4 2,-0.2 -0.912 25.6 86.6-130.7 145.1 -1.3 -25.5 18.9 77 78 A G S > S- 0 0 12 -75,-2.3 3,-1.8 -2,-0.3 4,-0.2 -0.851 75.6 -37.0 152.5 174.1 -4.4 -25.1 16.7 78 79 A T T 3 S- 0 0 61 1,-0.3 5,-0.1 -2,-0.2 -2,-0.0 -0.407 128.5 -3.6 -62.4 130.2 -5.8 -24.9 13.2 79 80 A N T 3> S+ 0 0 55 -2,-0.1 4,-2.7 1,-0.1 -1,-0.3 0.776 87.8 157.7 58.6 29.2 -3.4 -22.9 11.0 80 81 A A H <> + 0 0 0 -3,-1.8 4,-2.1 1,-0.2 5,-0.2 0.817 63.2 53.0 -58.9 -35.8 -1.3 -22.3 14.1 81 82 A I H > S+ 0 0 18 -4,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.972 115.9 36.5 -67.6 -54.6 1.9 -21.5 12.2 82 83 A A H > S+ 0 0 35 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.877 115.5 57.6 -62.7 -39.0 0.6 -18.8 9.9 83 84 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.912 106.9 46.9 -60.3 -44.9 -1.7 -17.5 12.7 84 85 A V H X S+ 0 0 6 -4,-2.1 4,-2.4 -5,-0.2 5,-0.2 0.934 111.1 51.2 -65.6 -43.0 1.2 -16.9 15.1 85 86 A R H X S+ 0 0 96 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.909 110.7 50.3 -58.9 -38.9 3.2 -15.2 12.3 86 87 A Q H < S+ 0 0 24 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.927 112.2 46.6 -61.9 -46.5 0.2 -13.0 11.7 87 88 A L H < S+ 0 0 13 -4,-2.4 15,-2.7 1,-0.2 -2,-0.2 0.834 113.3 49.2 -64.6 -36.1 -0.1 -12.1 15.4 88 89 A A H < S- 0 0 4 -4,-2.4 15,-2.5 13,-0.2 16,-0.3 0.923 99.4-147.7 -74.1 -44.3 3.6 -11.4 15.8 89 90 A G < - 0 0 14 -4,-2.2 8,-0.2 -5,-0.2 -1,-0.1 -0.202 33.8 -37.5 97.2 169.4 3.9 -9.1 12.7 90 91 A G - 0 0 30 6,-0.2 7,-0.3 2,-0.2 6,-0.1 -0.097 62.9-101.7 -65.7 163.1 6.8 -8.5 10.4 91 92 A T S S+ 0 0 79 5,-0.1 -1,-0.1 1,-0.1 3,-0.0 0.889 110.2 60.6 -58.5 -50.2 10.4 -8.4 11.5 92 93 A D S >>S- 0 0 48 1,-0.1 5,-2.8 2,-0.1 4,-2.1 -0.741 78.1-151.6 -79.7 114.3 10.9 -4.6 11.6 93 94 A P T 45S+ 0 0 0 0, 0.0 14,-0.2 0, 0.0 -1,-0.1 0.694 90.3 27.3 -63.5 -22.8 8.3 -3.4 14.1 94 95 A V T 45S+ 0 0 14 14,-0.3 15,-0.1 2,-0.0 -2,-0.1 0.781 127.8 37.7-105.8 -41.9 7.9 0.0 12.5 95 96 A Q T 45S+ 0 0 137 1,-0.0 -4,-0.1 3,-0.0 9,-0.0 0.826 135.2 12.9 -83.6 -31.6 8.7 -0.5 8.8 96 97 A A T <5S+ 0 0 63 -4,-2.1 -6,-0.2 -6,-0.1 -5,-0.1 0.800 98.7 91.3-114.7 -43.3 7.2 -3.9 8.3 97 98 A A S - 0 0 35 -12,-0.2 3,-1.8 1,-0.1 6,-0.5 -0.480 29.2 -99.1 -74.9 145.4 1.2 -4.1 10.9 99 100 A P T 3 S+ 0 0 23 0, 0.0 272,-0.2 0, 0.0 -1,-0.1 -0.337 113.4 42.4 -50.8 148.6 -0.6 -2.1 13.5 100 101 A G T 3 S+ 0 0 6 270,-0.5 539,-0.5 1,-0.3 2,-0.2 0.306 93.8 105.0 87.9 -10.2 -2.5 -4.5 15.7 101 102 A T S <> S- 0 0 1 -3,-1.8 4,-2.6 537,-0.2 -1,-0.3 -0.574 84.9-108.3 -95.6 167.3 0.4 -7.0 15.8 102 103 A I H > S+ 0 0 4 -15,-2.7 4,-2.0 2,-0.2 5,-0.3 0.962 121.5 39.7 -57.8 -50.4 2.7 -7.6 18.8 103 104 A R H > S+ 0 0 12 -15,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.920 116.1 50.7 -68.1 -41.3 5.6 -6.0 17.1 104 105 A G H 4 S+ 0 0 1 -6,-0.5 -1,-0.2 -16,-0.3 -2,-0.2 0.862 117.6 39.1 -63.7 -36.2 3.5 -3.2 15.6 105 106 A D H < S+ 0 0 8 -4,-2.6 -1,-0.2 -7,-0.2 -2,-0.2 0.820 130.5 21.3 -83.5 -29.0 1.9 -2.3 18.9 106 107 A F H < S+ 0 0 7 -4,-2.0 2,-0.3 -5,-0.3 -3,-0.2 0.495 105.3 69.3-124.0 -8.8 4.8 -2.7 21.3 107 108 A A < - 0 0 0 -4,-2.0 6,-0.1 -5,-0.3 3,-0.1 -0.824 35.9-177.1-128.6 162.8 8.2 -2.4 19.5 108 109 A L + 0 0 17 4,-0.4 2,-0.3 -2,-0.3 -14,-0.3 0.668 69.3 40.8-124.2 -34.5 10.5 0.1 17.8 109 110 A E > - 0 0 49 3,-0.4 3,-1.1 -16,-0.1 -1,-0.3 -0.949 69.3-126.5-128.0 147.0 13.6 -1.7 16.5 110 111 A T G > S+ 0 0 64 -2,-0.3 3,-0.8 1,-0.3 -1,-0.1 0.887 109.8 58.0 -53.9 -41.7 14.3 -5.1 14.9 111 112 A Q G 3 S+ 0 0 107 1,-0.3 -1,-0.3 2,-0.1 2,-0.2 0.778 113.9 39.2 -66.0 -24.4 16.9 -6.0 17.5 112 113 A F G < S+ 0 0 71 -3,-1.1 -3,-0.4 1,-0.1 -4,-0.4 -0.526 73.5 138.5-120.2 66.9 14.3 -5.6 20.2 113 114 A N < - 0 0 3 -3,-0.8 2,-2.7 -2,-0.2 -1,-0.1 0.054 52.5-138.4-110.0 24.5 11.3 -7.1 18.5 114 115 A L + 0 0 0 -8,-0.1 -105,-2.2 -3,-0.1 -102,-0.3 -0.079 64.7 35.6 74.0 -43.1 9.9 -9.0 21.5 115 116 A V E -B 8 0A 4 -2,-2.7 2,-0.3 -107,-0.2 -107,-0.2 -0.930 53.2-153.9-149.3 159.9 8.8 -12.4 20.1 116 117 A H E -B 7 0A 24 -109,-1.9 -109,-2.3 -2,-0.3 2,-0.4 -0.992 6.5-173.4-140.0 139.2 9.4 -15.1 17.5 117 118 A G E -B 6 0A 1 -2,-0.3 -111,-0.2 -111,-0.2 -36,-0.0 -0.986 41.3 -94.3-126.0 143.8 7.1 -17.6 15.8 118 119 A S - 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0 0 78 73,-0.1 73,-2.2 72,-0.1 2,-0.3 -0.293 360.0-172.7 -58.5 135.0 9.9 -11.7 48.5 139 4 B R E -E 210 0A 70 71,-0.2 2,-0.3 116,-0.1 71,-0.2 -0.955 10.2-174.0-133.7 150.9 8.5 -14.6 46.4 140 5 B T E -E 209 0A 0 69,-2.4 69,-2.8 -2,-0.3 2,-0.5 -0.958 25.6-116.6-139.9 157.2 5.3 -16.5 46.1 141 6 B L E -E 208 0A 0 -2,-0.3 111,-1.6 67,-0.2 2,-0.4 -0.863 27.9-169.4 -96.8 128.7 3.9 -19.5 44.3 142 7 B V E -EF 207 251A 3 65,-2.8 65,-2.6 -2,-0.5 2,-0.4 -0.943 1.9-168.7-116.0 135.5 1.1 -18.9 41.8 143 8 B L E -EF 206 250A 0 107,-2.4 107,-2.0 -2,-0.4 2,-0.7 -0.994 13.6-154.5-122.4 131.0 -0.9 -21.7 40.2 144 9 B I E -EF 205 249A 3 61,-3.1 61,-2.1 -2,-0.4 105,-0.2 -0.944 30.7-140.3 -98.3 115.5 -3.3 -21.3 37.4 145 10 B K >> - 0 0 20 103,-2.0 4,-1.5 -2,-0.7 3,-1.0 -0.151 26.6 -91.3 -76.1 170.2 -5.6 -24.2 37.8 146 11 B P H 3> S+ 0 0 12 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.775 125.7 55.2 -56.6 -30.7 -7.1 -26.4 35.1 147 12 B D H 3> S+ 0 0 8 2,-0.2 4,-1.6 1,-0.2 6,-0.1 0.841 104.1 54.5 -70.8 -33.1 -10.2 -24.2 34.8 148 13 B G H <4>S+ 0 0 0 -3,-1.0 5,-2.7 100,-0.3 6,-0.3 0.854 112.4 43.8 -65.3 -35.2 -8.0 -21.1 34.2 149 14 B I H ><5S+ 0 0 24 -4,-1.5 3,-2.1 54,-0.2 5,-0.2 0.946 112.0 51.6 -73.5 -48.6 -6.3 -22.9 31.3 150 15 B E H 3<5S+ 0 0 153 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.778 109.7 51.3 -58.3 -29.2 -9.5 -24.3 29.8 151 16 B R T 3<5S- 0 0 86 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.323 113.5-118.4 -91.0 7.4 -11.0 -20.8 29.9 152 17 B Q T < 5S+ 0 0 72 -3,-2.1 4,-0.3 1,-0.1 -3,-0.2 0.901 73.4 132.1 58.7 44.9 -8.0 -19.3 28.0 153 18 B L >< + 0 0 19 -5,-2.7 4,-2.3 1,-0.1 5,-0.3 0.266 29.5 105.4-109.4 10.7 -7.1 -17.0 30.9 154 19 B I H > S+ 0 0 2 -6,-0.3 4,-2.2 -5,-0.2 5,-0.2 0.957 87.0 41.0 -53.7 -52.0 -3.4 -17.8 31.2 155 20 B G H > S+ 0 0 0 1,-0.2 4,-2.9 -133,-0.2 -1,-0.2 0.901 112.7 53.6 -66.2 -43.9 -2.4 -14.5 29.6 156 21 B E H > S+ 0 0 56 -4,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.919 111.1 46.3 -54.4 -45.9 -5.0 -12.4 31.5 157 22 B I H X S+ 0 0 1 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.919 113.6 47.3 -68.9 -43.1 -3.8 -13.7 34.8 158 23 B I H X S+ 0 0 4 -4,-2.2 4,-2.6 -5,-0.3 -2,-0.2 0.915 109.9 54.8 -63.3 -41.8 -0.1 -13.2 34.1 159 24 B S H X S+ 0 0 24 -4,-2.9 4,-3.1 1,-0.2 5,-0.3 0.911 105.5 52.0 -56.3 -45.5 -0.8 -9.7 32.8 160 25 B R H X S+ 0 0 9 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.891 110.9 48.1 -60.9 -37.9 -2.5 -8.7 36.0 161 26 B I H <>S+ 0 0 5 -4,-1.6 5,-1.6 2,-0.2 4,-0.3 0.924 114.2 46.2 -66.2 -44.8 0.5 -9.9 38.0 162 27 B E H ><5S+ 0 0 6 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.909 110.0 51.6 -65.7 -43.2 2.9 -8.0 35.7 163 28 B R H 3<5S+ 0 0 73 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.764 99.3 65.3 -69.8 -21.5 0.9 -4.8 35.7 164 29 B K T 3<5S- 0 0 0 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.658 124.7-105.4 -71.0 -13.6 0.8 -4.9 39.5 165 30 B G T < 5S+ 0 0 23 -3,-1.7 47,-0.2 1,-0.3 -3,-0.2 0.516 79.0 130.2 102.0 6.8 4.6 -4.5 39.2 166 31 B L < - 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0 0 1 26,-0.3 2,-0.1 23,-0.3 26,-0.1 -0.899 13.5-146.5-110.8 123.3 0.1 -32.7 38.4 177 42 B S > - 0 0 51 -2,-0.5 4,-3.0 1,-0.1 5,-0.1 -0.416 26.6-116.1 -79.1 158.6 0.7 -36.1 39.9 178 43 B A H > S+ 0 0 62 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.864 118.3 54.5 -59.7 -36.2 -1.4 -37.5 42.8 179 44 B E H > S+ 0 0 128 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.967 112.6 38.7 -60.8 -60.6 1.9 -37.4 44.8 180 45 B L H > S+ 0 0 12 1,-0.2 4,-2.1 2,-0.2 3,-0.2 0.899 114.9 59.0 -55.2 -40.7 2.7 -33.8 44.1 181 46 B A H X S+ 0 0 0 -4,-3.0 4,-1.6 1,-0.2 -2,-0.2 0.907 104.0 46.4 -59.4 -47.7 -1.0 -33.0 44.5 182 47 B S H < S+ 0 0 51 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.779 111.1 54.1 -69.8 -25.3 -1.3 -34.4 48.1 183 48 B Q H >< S+ 0 0 103 -4,-1.3 3,-1.2 -3,-0.2 -1,-0.2 0.893 105.8 52.1 -73.5 -40.8 1.8 -32.5 49.1 184 49 B H H 3< S+ 0 0 5 -4,-2.1 3,-0.3 1,-0.3 -2,-0.2 0.887 117.0 38.7 -61.1 -41.1 0.5 -29.2 47.9 185 50 B Y T >< S+ 0 0 13 -4,-1.6 3,-1.4 1,-0.2 4,-0.3 -0.035 77.0 124.1-102.5 31.3 -2.8 -29.6 49.8 186 51 B A G X + 0 0 55 -3,-1.2 3,-1.1 1,-0.3 -1,-0.2 0.817 66.6 63.2 -62.2 -32.5 -1.3 -31.1 53.0 187 52 B E G 3 S+ 0 0 111 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.168 101.3 55.5 -79.5 21.4 -2.8 -28.4 55.2 188 53 B H G < + 0 0 96 -3,-1.4 -1,-0.2 4,-0.1 -2,-0.2 0.484 65.0 119.1-126.8 -12.5 -6.3 -29.6 54.2 189 54 B E < 0 0 69 -3,-1.1 4,-0.1 -4,-0.3 -2,-0.1 0.743 360.0 360.0 -23.8 -68.3 -6.2 -33.3 55.1 190 55 B G 0 0 116 2,-0.1 -1,-0.0 0, 0.0 0, 0.0 -0.506 360.0 360.0 -68.1 360.0 -9.0 -33.2 57.6 191 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 192 59 B F > 0 0 88 0, 0.0 4,-0.8 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -28.2 -9.6 -32.1 50.8 193 60 B G H > + 0 0 50 1,-0.2 4,-0.7 2,-0.2 -4,-0.0 0.694 360.0 50.2 -79.7 -21.3 -10.2 -35.1 48.6 194 61 B S H > S+ 0 0 72 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.653 100.2 63.5 -92.6 -17.6 -11.6 -33.3 45.6 195 62 B L H > S+ 0 0 54 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.841 102.5 52.1 -70.5 -33.9 -8.8 -30.7 45.4 196 63 B L H < S+ 0 0 41 -4,-0.8 4,-0.5 2,-0.2 -2,-0.2 0.891 113.3 44.9 -64.1 -40.3 -6.5 -33.6 44.7 197 64 B E H >< S+ 0 0 149 -4,-0.7 3,-0.5 2,-0.2 4,-0.3 0.919 114.0 44.6 -74.0 -46.8 -8.9 -34.8 41.9 198 65 B F H >< S+ 0 0 36 -4,-2.6 3,-1.2 1,-0.2 4,-0.3 0.876 109.6 55.4 -67.1 -38.2 -9.5 -31.4 40.1 199 66 B I T 3< S+ 0 0 1 -4,-1.6 -23,-0.3 1,-0.3 -1,-0.2 0.695 112.2 45.6 -68.7 -17.6 -5.9 -30.3 40.2 200 67 B T T < S+ 0 0 57 -3,-0.5 -1,-0.3 -4,-0.5 -2,-0.2 0.411 89.3 87.2-101.9 -1.5 -5.1 -33.6 38.4 201 68 B S S < S- 0 0 82 -3,-1.2 -2,-0.1 -4,-0.3 -1,-0.1 0.651 105.1 -13.5 -76.0 -15.4 -7.9 -33.3 35.9 202 69 B G S S- 0 0 18 -4,-0.3 -26,-0.3 -3,-0.2 -1,-0.1 -0.966 91.1 -56.4-169.8 175.7 -5.8 -31.3 33.5 203 70 B P - 0 0 63 0, 0.0 2,-0.3 0, 0.0 -54,-0.2 -0.220 45.6-162.7 -63.9 152.8 -2.6 -29.2 33.1 204 71 B V E - G 0 174A 0 -30,-3.0 -30,-3.2 -55,-0.1 2,-0.5 -0.893 17.0-126.3-125.2 164.9 -1.8 -26.3 35.3 205 72 B V E -EG 144 173A 2 -61,-2.1 -61,-3.1 -2,-0.3 2,-0.4 -0.969 23.9-164.7-110.9 125.9 0.6 -23.4 35.0 206 73 B A E +EG 143 172A 0 -34,-2.8 -34,-2.4 -2,-0.5 2,-0.3 -0.865 11.2 177.0-106.7 142.4 2.9 -22.9 38.0 207 74 B A E -EG 142 171A 5 -65,-2.6 -65,-2.8 -2,-0.4 2,-0.6 -1.000 30.6-137.3-143.6 144.6 4.9 -19.7 38.5 208 75 B I E -EG 141 170A 1 -38,-1.7 -39,-2.8 -2,-0.3 -38,-1.3 -0.920 28.4-162.8 -93.3 124.6 7.3 -18.1 40.9 209 76 B V E -EG 140 168A 0 -69,-2.8 -69,-2.4 -2,-0.6 2,-0.3 -0.927 8.7-170.9-112.8 131.6 6.2 -14.4 41.3 210 77 B E E +EG 139 167A 59 -43,-2.9 -43,-3.2 -2,-0.4 2,-0.2 -0.923 25.0 86.8-131.2 146.0 8.6 -12.0 42.8 211 78 B G S > S- 0 0 12 -73,-2.2 3,-1.9 -2,-0.3 4,-0.2 -0.859 75.8 -36.1 151.9 174.0 8.6 -8.4 44.1 212 79 B T T 3 S- 0 0 62 1,-0.3 5,-0.1 -2,-0.2 -2,-0.0 -0.409 128.2 -3.9 -62.2 128.0 8.0 -6.1 47.0 213 80 B N T 3> S+ 0 0 57 -2,-0.1 4,-2.9 1,-0.1 -1,-0.3 0.757 86.9 157.0 63.1 25.2 5.0 -7.4 49.1 214 81 B A H <> + 0 0 0 -3,-1.9 4,-2.5 1,-0.2 5,-0.2 0.841 63.2 54.0 -54.9 -40.3 4.5 -10.2 46.5 215 82 B I H > S+ 0 0 18 -4,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.971 116.6 35.1 -62.4 -55.3 2.7 -12.6 48.8 216 83 B A H > S+ 0 0 35 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.851 115.5 58.0 -66.2 -35.2 -0.0 -10.2 49.9 217 84 B A H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.927 106.8 47.3 -63.6 -43.4 -0.1 -8.5 46.4 218 85 B V H X S+ 0 0 5 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.905 111.3 50.6 -64.4 -42.3 -0.9 -11.8 44.7 219 86 B R H X S+ 0 0 102 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.905 111.2 50.0 -59.7 -41.3 -3.7 -12.6 47.3 220 87 B Q H < S+ 0 0 26 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.929 112.4 46.4 -62.0 -47.5 -5.1 -9.1 46.7 221 88 B L H < S+ 0 0 11 -4,-2.6 15,-2.7 1,-0.2 -1,-0.2 0.837 113.9 48.6 -60.6 -39.8 -5.1 -9.6 42.9 222 89 B A H < S- 0 0 4 -4,-2.3 15,-2.5 13,-0.2 16,-0.4 0.909 100.0-148.8 -72.4 -42.0 -6.6 -13.1 43.1 223 90 B G < - 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0 0 1 -4,-1.8 6,-0.1 -5,-0.3 3,-0.1 -0.832 38.4-171.8-129.2 162.2 1.2 -0.5 42.8 511 109 D L S S+ 0 0 19 4,-0.4 2,-0.3 -2,-0.3 -14,-0.3 0.653 70.7 33.7-120.6 -29.8 2.9 -2.4 45.7 512 110 D E B > -P 515 0D 51 3,-0.5 3,-1.0 -16,-0.1 -1,-0.3 -0.977 69.3-121.5-140.3 150.7 4.0 0.2 48.3 513 111 D T T > S+ 0 0 60 -2,-0.3 3,-0.8 1,-0.3 -1,-0.1 0.894 109.6 57.1 -55.0 -46.8 2.9 3.5 49.8 514 112 D Q T 3 S+ 0 0 111 1,-0.3 2,-0.3 2,-0.1 -1,-0.3 0.778 115.6 39.3 -59.2 -25.0 6.0 5.4 48.9 515 113 D F B < S+P 512 0D 78 -3,-1.0 -3,-0.5 1,-0.1 -4,-0.4 -0.574 72.9 137.5-122.5 68.5 5.5 4.5 45.2 516 114 D N < - 0 0 3 -3,-0.8 2,-2.7 -2,-0.3 -1,-0.1 0.016 53.2-137.4-115.5 28.3 1.7 4.8 44.8 517 115 D L + 0 0 0 -8,-0.1 -102,-1.9 -103,-0.1 -99,-0.3 -0.102 65.1 38.2 72.1 -44.5 1.6 6.5 41.4 518 116 D V E -N 414 0C 2 -2,-2.7 2,-0.3 -104,-0.3 -104,-0.2 -0.934 51.5-156.1-146.1 159.6 -1.1 9.2 41.8 519 117 D H E -N 413 0C 25 -106,-2.2 -106,-2.6 -2,-0.3 2,-0.4 -0.994 6.5-173.9-140.6 137.9 -2.7 11.8 44.0 520 118 D G E -N 412 0C 1 -2,-0.3 -108,-0.2 -108,-0.2 -36,-0.0 -0.980 41.4 -93.3-124.2 146.4 -6.2 13.4 44.0 521 119 D S - 0 0 0 -110,-1.5 -33,-0.2 -2,-0.4 -34,-0.1 -0.205 29.8-143.4 -51.9 141.3 -7.3 16.3 46.2 522 120 D D S S+ 0 0 93 1,-0.1 2,-0.3 -34,-0.0 -1,-0.1 0.551 70.9 0.7 -91.5 -6.2 -9.0 15.0 49.4 523 121 D S S > S- 0 0 41 1,-0.1 4,-3.2 -39,-0.0 5,-0.2 -0.984 78.3 -92.3-169.4 164.4 -11.7 17.6 49.7 524 122 D A H > S+ 0 0 72 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.888 126.0 49.6 -53.7 -41.1 -13.2 20.8 48.2 525 123 D E H > S+ 0 0 162 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.927 113.6 44.4 -66.0 -45.5 -10.9 22.9 50.4 526 124 D S H > S+ 0 0 25 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.869 111.8 53.4 -65.7 -39.1 -7.8 20.9 49.4 527 125 D A H X S+ 0 0 3 -4,-3.2 4,-2.8 2,-0.2 5,-0.3 0.951 109.3 48.4 -62.2 -47.7 -8.9 20.9 45.7 528 126 D Q H X S+ 0 0 158 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.931 115.5 44.7 -57.7 -47.0 -9.2 24.7 45.8 529 127 D R H X S+ 0 0 96 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.918 115.7 45.6 -62.8 -47.2 -5.8 25.1 47.5 530 128 D E H X S+ 0 0 11 -4,-2.9 4,-2.9 2,-0.2 5,-0.3 0.862 112.3 50.0 -70.0 -36.9 -4.0 22.6 45.2 531 129 D I H X S+ 0 0 6 -4,-2.8 4,-3.0 -5,-0.3 7,-0.2 0.925 110.9 49.9 -66.2 -41.6 -5.5 23.9 42.0 532 130 D A H < S+ 0 0 60 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.835 115.1 46.2 -63.1 -33.1 -4.5 27.5 43.0 533 131 D L H < S+ 0 0 35 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.935 123.3 29.9 -74.4 -50.5 -1.0 26.1 43.7 534 132 D W H < S+ 0 0 4 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.783 135.9 24.1 -84.0 -31.9 -0.4 24.0 40.6 535 133 D F S >< S- 0 0 30 -4,-3.0 3,-2.3 -5,-0.3 -1,-0.2 -0.466 75.8-175.0-132.2 63.2 -2.5 26.0 38.1 536 134 D P T 3 S+ 0 0 97 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.401 77.2 31.6 -61.2 130.7 -2.8 29.6 39.4 537 135 D G T 3 0 0 90 1,-0.5 -5,-0.1 -2,-0.1 0, 0.0 0.252 360.0 360.0 101.7 -14.4 -5.1 31.5 37.1 538 136 D A < 0 0 86 -3,-2.3 -1,-0.5 -7,-0.2 -3,-0.1 -0.514 360.0 360.0 -79.1 360.0 -7.2 28.4 36.3 539 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 540 2 E T 0 0 120 0, 0.0 77,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 151.1 -27.7 8.4 7.6 541 3 E E - 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