==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 09-JAN-13 4IPJ . COMPND 2 MOLECULE: POLYSIALIC ACID CAPSULE BIOSYNTHESIS PROTEIN SIAC . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS; . AUTHOR D.D.A.JOSEPH,W.JIAO,E.J.PARKER . 351 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17145.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 5.7 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 . 20 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 25.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 0 0 1 3 1 1 0 0 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 3 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 PARALLEL BRIDGES PER LADDER . 5 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 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 -1 A G > 0 0 85 0, 0.0 3,-0.5 0, 0.0 200,-0.0 0.000 360.0 360.0 360.0 -50.0 91.3 1.1 69.5 2 0 A A T 3 + 0 0 48 1,-0.2 199,-0.0 199,-0.1 200,-0.0 0.780 360.0 61.4 -77.3 -25.0 93.9 -1.8 69.7 3 1 A M T 3 S+ 0 0 2 1,-0.2 2,-1.5 227,-0.1 -1,-0.2 0.773 85.7 81.5 -75.0 -20.4 94.8 -2.0 66.0 4 2 A Q S < S+ 0 0 85 -3,-0.5 2,-0.2 2,-0.1 -1,-0.2 -0.651 72.5 123.1 -82.4 88.1 96.2 1.6 66.1 5 3 A N S S- 0 0 31 -2,-1.5 14,-0.1 2,-0.1 204,-0.0 -0.761 71.6-114.7-138.8 179.6 99.6 0.8 67.6 6 4 A N + 0 0 124 -2,-0.2 2,-0.2 12,-0.1 205,-0.1 0.059 61.6 139.6-106.4 19.1 103.3 1.1 67.0 7 5 A N + 0 0 41 203,-0.2 11,-0.6 201,-0.1 12,-0.4 -0.450 24.3 154.1 -70.3 135.6 104.0 -2.6 66.6 8 6 A E E +A 17 0A 112 9,-0.2 2,-0.3 -2,-0.2 9,-0.2 -0.988 20.1 172.8-154.8 155.2 106.5 -3.4 63.8 9 7 A F E -A 16 0A 14 7,-1.6 7,-2.6 -2,-0.3 2,-0.4 -0.953 30.9-106.2-156.0 172.3 109.1 -5.8 62.6 10 8 A K E -A 15 0A 113 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.810 10.3-164.1-106.7 136.9 111.2 -6.3 59.5 11 9 A I E > S-A 14 0A 1 3,-2.8 3,-2.1 -2,-0.4 2,-0.3 -0.938 81.0 -54.1-109.2 98.4 110.8 -8.9 56.7 12 10 A G T 3 S- 0 0 48 -2,-0.6 96,-0.0 116,-0.3 -2,-0.0 -0.533 122.9 -20.6 61.9-124.3 114.3 -8.5 55.2 13 11 A N T 3 S+ 0 0 140 -2,-0.3 2,-0.6 -3,-0.1 -1,-0.3 0.468 118.1 99.7 -90.0 -0.1 114.5 -4.7 54.5 14 12 A R E < -A 11 0A 26 -3,-2.1 -3,-2.8 38,-0.1 2,-0.3 -0.770 63.2-147.7 -97.7 114.7 110.7 -4.2 54.5 15 13 A S E -A 10 0A 27 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.639 16.2-164.4 -77.4 136.7 109.2 -2.8 57.7 16 14 A V E +A 9 0A 0 -7,-2.6 -7,-1.6 -2,-0.3 2,-0.2 -0.953 32.8 85.0-127.6 145.0 105.6 -4.0 58.5 17 15 A G E > S-A 8 0A 0 -2,-0.3 3,-2.3 216,-0.3 -9,-0.2 -0.770 85.4 -62.2 146.4 167.1 103.1 -2.6 60.9 18 16 A Y T 3 S+ 0 0 27 -11,-0.6 -12,-0.1 1,-0.3 -1,-0.1 0.809 128.6 50.7 -48.6 -39.5 100.4 0.0 61.5 19 17 A N T 3 S+ 0 0 87 -12,-0.4 -1,-0.3 -14,-0.1 2,-0.3 0.346 105.3 71.0 -85.2 6.4 102.8 3.0 60.9 20 18 A H S < S- 0 0 50 -3,-2.3 -3,-0.1 1,-0.1 3,-0.1 -0.747 100.0 -80.3-117.8 165.1 104.1 1.6 57.7 21 19 A E - 0 0 62 -2,-0.3 -4,-0.2 -6,-0.1 246,-0.1 -0.426 60.9-101.1 -60.2 134.4 102.7 1.2 54.2 22 20 A P - 0 0 5 0, 0.0 2,-0.5 0, 0.0 212,-0.2 -0.307 36.4-130.9 -59.3 148.4 100.5 -2.0 54.2 23 21 A L E -b 234 0B 0 210,-2.4 212,-3.1 -3,-0.1 2,-0.6 -0.909 12.2-154.0-110.9 127.1 102.2 -5.0 52.7 24 22 A I E -b 235 0B 9 -2,-0.5 29,-0.7 210,-0.2 2,-0.6 -0.881 7.6-155.3-101.9 121.6 100.4 -7.1 50.0 25 23 A I E -bc 236 53B 0 210,-3.4 212,-1.6 -2,-0.6 2,-0.9 -0.860 5.8-149.1 -97.5 121.5 101.6 -10.6 49.9 26 24 A C E -bc 237 54B 0 27,-2.0 29,-3.1 -2,-0.6 2,-1.1 -0.817 12.1-154.9 -91.6 107.7 101.1 -12.2 46.5 27 25 A E E +bc 238 55B 8 210,-2.8 212,-2.5 -2,-0.9 29,-0.2 -0.749 21.6 174.8 -91.4 103.9 100.5 -15.9 47.2 28 26 A I E > + 0 0 4 27,-1.7 3,-2.6 -2,-1.1 4,-0.2 0.840 28.7 156.3 -67.9 -36.6 101.4 -17.9 44.1 29 27 A G E 3 S- c 0 56B 0 26,-1.6 28,-0.5 1,-0.3 3,-0.4 -0.153 72.5 -23.8 54.3-130.7 100.7 -20.9 46.2 30 28 A I T > S+ 0 0 8 1,-0.2 3,-1.9 26,-0.1 -1,-0.3 0.194 106.2 112.2 -95.6 16.0 99.8 -24.0 44.2 31 29 A N T < + 0 0 3 -3,-2.6 -1,-0.2 1,-0.3 -2,-0.1 0.718 64.9 66.1 -65.8 -22.1 98.7 -21.8 41.2 32 30 A H T > S- 0 0 2 -3,-0.4 3,-2.0 -4,-0.2 -1,-0.3 0.519 98.3-136.8 -75.2 -6.4 101.6 -22.9 39.1 33 31 A E T < - 0 0 51 -3,-1.9 -2,-0.1 1,-0.3 56,-0.1 0.817 67.1 -55.6 53.7 32.9 100.1 -26.4 39.0 34 32 A G T 3 S+ 0 0 25 54,-0.6 2,-0.6 1,-0.2 -1,-0.3 0.516 106.5 125.9 85.6 7.3 103.6 -27.9 39.5 35 33 A S <> - 0 0 42 -3,-2.0 4,-2.1 1,-0.2 -1,-0.2 -0.876 46.8-160.9-104.6 122.0 105.3 -26.2 36.5 36 34 A L H > S+ 0 0 28 -2,-0.6 4,-2.4 2,-0.2 5,-0.2 0.929 94.8 57.7 -63.8 -43.4 108.4 -24.2 37.3 37 35 A K H > S+ 0 0 138 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.930 107.5 46.3 -48.4 -54.1 107.9 -22.4 33.9 38 36 A T H > S+ 0 0 20 -6,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.896 108.4 56.0 -59.5 -42.3 104.4 -21.3 35.0 39 37 A A H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.932 107.2 50.3 -55.6 -48.1 105.7 -20.1 38.4 40 38 A F H X S+ 0 0 56 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.926 108.4 52.0 -54.9 -46.1 108.3 -17.9 36.5 41 39 A E H X S+ 0 0 63 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.912 111.9 46.7 -58.1 -40.8 105.5 -16.5 34.4 42 40 A M H X S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.850 110.6 51.4 -71.5 -36.1 103.5 -15.6 37.6 43 41 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.912 110.8 49.6 -61.6 -45.9 106.6 -14.2 39.3 44 42 A D H X S+ 0 0 47 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.924 109.7 49.9 -58.9 -47.6 107.2 -12.0 36.3 45 43 A A H X S+ 0 0 17 -4,-2.3 4,-1.2 -5,-0.2 -1,-0.2 0.877 113.0 47.8 -60.5 -36.2 103.6 -10.8 36.2 46 44 A A H <>S+ 0 0 0 -4,-1.7 5,-2.8 2,-0.2 4,-0.5 0.915 111.9 48.9 -70.4 -42.8 103.9 -10.0 40.0 47 45 A Y H ><5S+ 0 0 114 -4,-2.7 3,-1.2 1,-0.2 -2,-0.2 0.926 111.5 49.3 -59.4 -48.2 107.1 -8.1 39.6 48 46 A N H 3<5S+ 0 0 117 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.773 107.4 55.3 -68.3 -25.0 105.8 -6.1 36.7 49 47 A A T 3<5S- 0 0 9 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.549 124.4-102.4 -84.9 -7.1 102.6 -5.2 38.6 50 48 A G T < 5 + 0 0 27 -3,-1.2 -3,-0.2 -4,-0.5 -2,-0.1 0.666 59.8 168.3 99.2 19.9 104.8 -3.8 41.4 51 49 A A < - 0 0 9 -5,-2.8 -1,-0.2 1,-0.1 3,-0.1 -0.386 22.4-167.1 -68.2 146.7 104.6 -6.6 44.0 52 50 A E S S+ 0 0 71 -28,-0.5 56,-2.9 1,-0.3 2,-0.4 0.688 72.2 31.6 -98.6 -34.1 107.0 -6.6 46.9 53 51 A V E -cd 25 108B 0 -29,-0.7 -27,-2.0 54,-0.2 2,-0.5 -0.996 59.0-163.9-134.2 134.0 106.6 -10.1 48.2 54 52 A V E -cd 26 109B 1 54,-2.8 56,-1.6 -2,-0.4 2,-0.4 -0.988 15.3-156.8-115.5 127.1 105.8 -13.4 46.5 55 53 A K E -cd 27 110B 0 -29,-3.1 -27,-1.7 -2,-0.5 -26,-1.6 -0.900 9.3-172.7-109.3 134.2 104.7 -16.3 48.7 56 54 A H E -cd 29 111B 2 54,-2.2 56,-1.3 -2,-0.4 2,-0.4 -0.439 21.4-125.5-105.6 174.6 105.0 -19.9 47.9 57 55 A Q E - d 0 112B 17 -28,-0.5 2,-0.7 54,-0.2 33,-0.3 -0.994 18.0-146.0-120.0 136.6 103.7 -23.1 49.5 58 56 A T E - d 0 113B 0 54,-2.6 56,-1.5 -2,-0.4 2,-0.5 -0.900 20.2-176.7-107.8 108.0 106.2 -25.8 50.3 59 57 A H + 0 0 7 -2,-0.7 2,-0.5 31,-0.3 3,-0.1 -0.940 21.1 167.9-115.2 116.6 104.7 -29.3 49.9 60 58 A I >> - 0 0 19 -2,-0.5 4,-1.2 1,-0.1 3,-1.1 -0.931 23.9-162.2-119.1 95.7 106.6 -32.5 50.7 61 59 A V H 3> S+ 0 0 12 -2,-0.5 4,-2.2 1,-0.3 -1,-0.1 0.797 79.5 58.4 -62.9 -33.1 103.6 -34.8 50.6 62 60 A E H 34 S+ 0 0 144 1,-0.2 -1,-0.3 2,-0.2 5,-0.0 0.843 114.8 35.5 -67.1 -31.7 105.0 -37.7 52.5 63 61 A D H <4 S+ 0 0 52 -3,-1.1 53,-0.4 1,-0.1 -1,-0.2 0.581 116.7 56.6 -92.9 -13.1 105.8 -35.7 55.6 64 62 A E H < S+ 0 0 43 -4,-1.2 2,-0.3 1,-0.2 -2,-0.2 0.818 113.9 19.6 -89.3 -34.9 102.7 -33.6 55.2 65 63 A M < - 0 0 30 -4,-2.2 -1,-0.2 -5,-0.2 2,-0.1 -0.981 60.7-135.7-144.2 150.9 100.0 -36.3 55.2 66 64 A S > - 0 0 69 -2,-0.3 3,-1.9 -3,-0.1 4,-0.2 -0.374 51.8 -86.4 -87.2 177.3 99.3 -39.9 56.0 67 65 A D G > S+ 0 0 117 1,-0.3 3,-1.4 2,-0.2 4,-0.2 0.692 120.3 76.4 -62.9 -19.3 97.5 -42.3 53.7 68 66 A E G > S+ 0 0 132 1,-0.2 3,-1.9 2,-0.2 -1,-0.3 0.809 82.1 69.8 -58.7 -27.2 94.2 -41.1 55.0 69 67 A A G X S+ 0 0 10 -3,-1.9 13,-1.3 1,-0.3 3,-0.8 0.699 85.7 65.9 -67.7 -21.9 94.7 -37.9 52.9 70 68 A K G < S+ 0 0 77 -3,-1.4 -1,-0.3 -4,-0.2 10,-0.2 0.510 102.6 49.0 -74.9 -7.0 94.2 -40.0 49.7 71 69 A Q G < S+ 0 0 157 -3,-1.9 2,-0.4 -4,-0.2 -1,-0.2 0.335 95.6 82.6-114.2 3.5 90.5 -40.6 50.8 72 70 A V < - 0 0 81 -3,-0.8 9,-2.4 -4,-0.2 10,-0.3 -0.955 60.2-155.4-118.1 130.9 89.5 -36.9 51.7 73 71 A I - 0 0 113 -2,-0.4 7,-0.2 7,-0.2 5,-0.0 -0.857 16.0-129.0-105.7 129.8 88.3 -34.3 49.1 74 72 A P > - 0 0 32 0, 0.0 3,-1.2 0, 0.0 5,-0.1 -0.333 27.1-108.6 -72.0 160.7 88.6 -30.5 49.7 75 73 A G T 3 S+ 0 0 92 1,-0.2 -2,-0.0 3,-0.1 112,-0.0 0.555 114.6 46.2 -67.8 -8.7 85.6 -28.2 49.3 76 74 A N T 3 S+ 0 0 42 111,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.013 111.8 45.4-126.2 28.7 86.9 -26.6 46.1 77 75 A A < - 0 0 21 -3,-1.2 4,-0.1 2,-0.0 -4,-0.0 -0.926 66.5-134.7-154.8 177.4 88.1 -29.7 44.1 78 76 A D S S+ 0 0 152 -2,-0.3 2,-0.3 2,-0.1 -5,-0.1 0.075 81.1 61.9-130.1 19.2 86.8 -33.1 43.2 79 77 A V S S- 0 0 45 -5,-0.1 -8,-0.1 -7,-0.1 5,-0.0 -0.877 97.1 -68.4-135.2 172.0 89.9 -35.4 43.8 80 78 A S > - 0 0 16 -2,-0.3 4,-2.3 -10,-0.2 -7,-0.2 -0.216 36.0-122.5 -66.4 150.1 91.9 -36.1 47.0 81 79 A I H > S+ 0 0 45 -9,-2.4 4,-2.6 -12,-0.5 5,-0.2 0.873 115.3 58.0 -55.3 -35.3 94.0 -33.5 48.7 82 80 A Y H > S+ 0 0 28 -13,-1.3 4,-2.6 -10,-0.3 5,-0.2 0.947 105.5 47.8 -60.5 -49.2 96.9 -35.9 48.3 83 81 A E H > S+ 0 0 104 -14,-0.2 4,-2.3 1,-0.2 5,-0.2 0.933 112.6 49.0 -58.3 -46.5 96.4 -36.0 44.5 84 82 A I H X S+ 0 0 5 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.939 114.0 44.5 -60.2 -48.3 96.2 -32.2 44.3 85 83 A M H X S+ 0 0 17 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.866 113.1 51.5 -65.6 -35.9 99.4 -31.7 46.4 86 84 A E H < S+ 0 0 116 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.899 112.4 45.0 -66.0 -42.9 101.3 -34.3 44.6 87 85 A R H < S+ 0 0 102 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.898 122.0 38.5 -65.4 -39.5 100.5 -32.8 41.2 88 86 A C H < S+ 0 0 1 -4,-2.0 -54,-0.6 -5,-0.2 -2,-0.2 0.677 87.3 111.3 -90.3 -19.3 101.3 -29.3 42.3 89 87 A A < - 0 0 30 -4,-1.9 2,-0.4 -5,-0.2 -31,-0.1 -0.270 56.5-143.0 -67.6 137.6 104.3 -29.7 44.6 90 88 A L - 0 0 5 -33,-0.3 -31,-0.3 -55,-0.1 -1,-0.1 -0.821 21.0-125.3 -92.4 139.7 107.7 -28.3 43.5 91 89 A N > - 0 0 88 -2,-0.4 4,-2.3 -57,-0.1 5,-0.2 -0.226 32.7 -95.1 -76.4 173.3 110.6 -30.5 44.4 92 90 A E H > S+ 0 0 70 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.905 122.2 52.2 -60.9 -45.0 113.5 -29.0 46.3 93 91 A E H > S+ 0 0 129 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.934 113.4 45.5 -55.6 -46.9 115.7 -28.1 43.3 94 92 A D H > S+ 0 0 38 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.858 110.4 52.2 -67.5 -39.7 112.9 -26.2 41.6 95 93 A E H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.862 107.8 53.2 -65.4 -35.4 111.8 -24.4 44.8 96 94 A I H X S+ 0 0 81 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.923 110.9 46.2 -62.2 -44.3 115.5 -23.2 45.2 97 95 A K H X S+ 0 0 95 -4,-1.8 4,-2.9 2,-0.2 -2,-0.2 0.860 110.2 54.9 -67.3 -35.7 115.4 -21.8 41.6 98 96 A L H X S+ 0 0 2 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.942 109.7 45.3 -64.2 -46.1 112.0 -20.2 42.3 99 97 A K H X S+ 0 0 28 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.936 112.9 51.3 -60.0 -47.0 113.4 -18.4 45.3 100 98 A E H X S+ 0 0 121 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.950 111.3 48.6 -55.5 -48.5 116.5 -17.4 43.3 101 99 A Y H X S+ 0 0 42 -4,-2.9 4,-1.1 2,-0.2 -2,-0.2 0.913 110.6 48.9 -59.4 -45.8 114.3 -16.1 40.5 102 100 A V H ><>S+ 0 0 0 -4,-2.6 5,-2.0 1,-0.2 3,-0.7 0.922 114.0 47.0 -61.8 -41.6 112.0 -14.0 42.8 103 101 A E H ><5S+ 0 0 90 -4,-2.5 3,-1.7 1,-0.2 -1,-0.2 0.819 104.1 61.3 -70.5 -28.6 115.0 -12.5 44.5 104 102 A S H 3<5S+ 0 0 62 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.782 101.1 55.0 -66.0 -24.9 116.6 -11.8 41.1 105 103 A K T <<5S- 0 0 65 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.226 123.0-107.7 -91.8 13.4 113.5 -9.6 40.4 106 104 A G T < 5S+ 0 0 73 -3,-1.7 2,-0.2 1,-0.2 -3,-0.2 0.647 80.0 127.3 72.3 15.7 114.2 -7.6 43.6 107 105 A M < - 0 0 9 -5,-2.0 2,-0.4 -54,-0.0 -1,-0.2 -0.634 63.3-109.9-102.5 160.3 111.3 -9.1 45.4 108 106 A I E -d 53 0B 25 -56,-2.9 -54,-2.8 -2,-0.2 2,-0.5 -0.762 27.3-150.5 -87.4 135.1 111.1 -10.9 48.8 109 107 A F E +d 54 0B 0 -2,-0.4 2,-0.3 -56,-0.2 20,-0.3 -0.936 25.2 158.3-105.5 124.2 110.5 -14.7 48.8 110 108 A I E -d 55 0B 0 -56,-1.6 -54,-2.2 -2,-0.5 2,-0.3 -0.863 16.1-163.1-130.3 170.1 108.7 -16.3 51.7 111 109 A S E -de 56 130B 0 18,-0.6 20,-2.0 -2,-0.3 -54,-0.2 -0.971 21.8-121.8-150.7 161.8 106.8 -19.6 51.9 112 110 A T E -d 57 0B 2 -56,-1.3 -54,-2.6 -2,-0.3 2,-0.4 -0.962 26.1-148.1-105.1 114.4 104.3 -21.5 54.0 113 111 A P E -d 58 0B 1 0, 0.0 20,-0.4 0, 0.0 -54,-0.1 -0.695 11.5-171.2 -81.0 136.4 105.7 -24.9 55.2 114 112 A F + 0 0 37 -56,-1.5 2,-0.3 -2,-0.4 -55,-0.1 0.318 69.5 22.2-105.0 4.3 102.9 -27.5 55.5 115 113 A S S > S- 0 0 5 -57,-0.2 4,-2.4 1,-0.1 5,-0.1 -0.977 83.8 -99.4-160.3 166.7 105.2 -30.0 57.2 116 114 A R H > S+ 0 0 146 -53,-0.4 4,-2.6 -2,-0.3 5,-0.2 0.917 122.9 49.6 -58.1 -46.2 108.3 -30.5 59.3 117 115 A A H > S+ 0 0 29 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.909 111.0 51.5 -64.7 -38.8 110.4 -31.5 56.2 118 116 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.912 109.6 49.7 -58.1 -44.8 109.0 -28.4 54.4 119 117 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.918 111.5 47.6 -63.6 -44.5 110.1 -26.2 57.3 120 118 A L H X S+ 0 0 64 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.868 108.7 55.2 -66.8 -36.4 113.6 -27.7 57.4 121 119 A R H X S+ 0 0 20 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.941 110.4 46.2 -59.7 -45.4 113.9 -27.2 53.6 122 120 A L H X>S+ 0 0 0 -4,-2.3 5,-1.4 2,-0.2 4,-1.1 0.857 108.2 54.6 -68.0 -36.3 113.1 -23.5 54.0 123 121 A Q H ><5S+ 0 0 86 -4,-2.2 3,-0.6 2,-0.2 -1,-0.2 0.924 106.8 52.2 -60.9 -44.1 115.5 -23.1 56.9 124 122 A R H 3<5S+ 0 0 155 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.887 110.6 48.3 -54.6 -41.4 118.3 -24.5 54.6 125 123 A M H 3<5S- 0 0 24 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.672 109.8-132.5 -71.4 -22.6 117.3 -22.0 52.0 126 124 A D T <<5 - 0 0 103 -4,-1.1 -3,-0.2 -3,-0.6 -2,-0.1 0.925 28.8-170.1 72.6 49.2 117.3 -19.2 54.7 127 125 A I < - 0 0 0 -5,-1.4 -17,-0.1 1,-0.1 -1,-0.1 -0.382 24.8-128.2 -69.7 154.6 114.0 -17.5 54.0 128 126 A P S S+ 0 0 31 0, 0.0 -116,-0.3 0, 0.0 2,-0.3 0.619 82.5 5.4 -85.0 -15.1 113.5 -14.2 55.9 129 127 A A - 0 0 0 -20,-0.3 -18,-0.6 22,-0.2 2,-0.4 -0.965 67.6-131.3-161.9 159.7 110.1 -15.0 57.4 130 128 A Y E -ef 111 153B 3 22,-2.0 24,-2.6 -2,-0.3 2,-0.4 -0.944 7.2-150.7-121.0 134.6 107.7 -17.9 57.6 131 129 A K E - f 0 154B 6 -20,-2.0 2,-0.5 -2,-0.4 24,-0.2 -0.857 8.7-158.9 -97.2 134.6 104.0 -18.0 56.9 132 130 A I E - f 0 155B 2 22,-2.5 24,-2.7 -2,-0.4 -18,-0.1 -0.974 18.7-135.9-112.6 120.5 101.9 -20.5 58.9 133 131 A G > - 0 0 9 -2,-0.5 3,-1.1 -20,-0.4 4,-0.4 -0.219 24.6-103.0 -74.7 167.1 98.6 -21.3 57.2 134 132 A S G > S+ 0 0 4 1,-0.3 3,-1.1 2,-0.2 4,-0.5 0.855 119.5 61.3 -60.6 -38.5 95.3 -21.6 59.0 135 133 A G G 3 S+ 0 0 39 1,-0.2 3,-0.4 2,-0.1 -1,-0.3 0.845 111.4 39.8 -49.5 -37.8 95.4 -25.4 58.8 136 134 A E G X S+ 0 0 32 -3,-1.1 3,-1.4 1,-0.2 -1,-0.2 0.324 83.0 101.4-100.8 3.2 98.6 -25.4 60.9 137 135 A C T < S+ 0 0 0 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.1 0.901 94.5 35.9 -53.4 -40.4 97.6 -22.6 63.3 138 136 A N T 3 S+ 0 0 78 -4,-0.5 2,-1.6 -3,-0.4 -1,-0.3 0.259 86.3 107.8 -99.9 11.9 96.9 -25.3 65.8 139 137 A N <> + 0 0 61 -3,-1.4 4,-2.2 1,-0.2 3,-0.4 -0.654 47.3 178.8 -87.0 82.2 99.7 -27.6 64.8 140 138 A Y H > S+ 0 0 66 -2,-1.6 4,-2.8 1,-0.3 -1,-0.2 0.854 73.1 53.8 -64.6 -38.7 101.7 -26.8 68.0 141 139 A P H > S+ 0 0 95 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.883 111.0 46.6 -58.5 -41.1 104.7 -29.1 67.2 142 140 A L H > S+ 0 0 9 -3,-0.4 4,-3.0 2,-0.2 -2,-0.2 0.905 111.6 51.2 -69.6 -39.3 105.1 -27.5 63.7 143 141 A I H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.932 108.2 52.4 -62.5 -46.2 104.9 -24.0 65.2 144 142 A K H X S+ 0 0 130 -4,-2.8 4,-1.6 2,-0.2 -2,-0.2 0.959 112.2 46.5 -51.4 -53.6 107.5 -24.9 67.9 145 143 A L H >< S+ 0 0 46 -4,-2.1 3,-0.9 1,-0.2 4,-0.4 0.971 114.3 45.5 -54.7 -57.6 109.9 -26.1 65.1 146 144 A V H >< S+ 0 0 1 -4,-3.0 3,-1.5 1,-0.3 5,-0.5 0.876 109.8 54.5 -56.7 -40.4 109.3 -23.1 62.9 147 145 A A H >< S+ 0 0 3 -4,-2.9 3,-1.6 1,-0.3 -1,-0.3 0.829 97.8 64.9 -64.4 -29.6 109.7 -20.6 65.8 148 146 A S T << S+ 0 0 82 -4,-1.6 -1,-0.3 -3,-0.9 -2,-0.2 0.584 84.9 75.3 -69.4 -11.6 113.1 -22.1 66.7 149 147 A F T < S- 0 0 23 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.652 102.4-128.4 -74.9 -18.0 114.5 -20.9 63.3 150 148 A G < + 0 0 50 -3,-1.6 -2,-0.1 1,-0.3 -3,-0.1 0.656 65.1 120.9 81.5 17.4 114.6 -17.4 64.7 151 149 A K S S- 0 0 62 -5,-0.5 -1,-0.3 1,-0.1 -22,-0.2 -0.797 71.4 -89.0-108.0 156.8 112.7 -15.6 61.9 152 150 A P - 0 0 18 0, 0.0 -22,-2.0 0, 0.0 2,-0.4 -0.242 41.8-141.4 -57.9 149.5 109.5 -13.6 62.2 153 151 A I E -fg 130 179B 0 25,-2.0 27,-2.0 -24,-0.2 2,-0.6 -0.964 11.1-159.7-119.0 133.3 106.2 -15.6 61.8 154 152 A I E -fg 131 180B 0 -24,-2.6 -22,-2.5 -2,-0.4 2,-0.6 -0.961 22.5-162.3-105.7 111.0 103.1 -14.5 60.0 155 153 A L E -fg 132 181B 0 25,-3.4 27,-2.9 -2,-0.6 2,-0.3 -0.844 11.5-148.8-104.1 120.3 100.3 -16.7 61.4 156 154 A S E - g 0 182B 1 -24,-2.7 27,-0.2 -2,-0.6 -19,-0.0 -0.648 9.5-164.2 -79.6 143.2 96.9 -17.2 59.7 157 155 A T > + 0 0 6 25,-2.2 3,-1.1 -2,-0.3 26,-0.1 0.165 33.7 135.3-120.2 16.3 94.1 -17.8 62.2 158 156 A G T 3 S+ 0 0 3 1,-0.2 -21,-0.2 24,-0.2 27,-0.2 -0.283 71.9 20.9 -66.8 151.7 91.1 -19.2 60.3 159 157 A M T 3 S+ 0 0 133 25,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.601 107.3 102.7 70.6 14.1 89.2 -22.2 61.8 160 158 A N < - 0 0 30 -3,-1.1 -1,-0.2 -23,-0.0 2,-0.1 -0.985 65.2-132.2-139.0 135.4 90.6 -21.3 65.3 161 159 A S > - 0 0 60 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.360 34.9-105.5 -75.5 161.7 89.2 -19.6 68.4 162 160 A I H > S+ 0 0 56 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.919 123.2 53.5 -52.1 -43.4 91.1 -16.9 70.3 163 161 A E H > S+ 0 0 138 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.873 108.5 47.6 -63.1 -38.7 91.9 -19.5 73.0 164 162 A S H >> S+ 0 0 19 1,-0.2 4,-0.9 2,-0.2 3,-0.7 0.915 110.8 51.6 -68.7 -39.0 93.4 -22.0 70.5 165 163 A I H >X S+ 0 0 2 -4,-2.3 4,-2.6 1,-0.2 3,-0.6 0.873 98.6 67.8 -64.8 -36.7 95.5 -19.2 68.9 166 164 A K H 3X S+ 0 0 79 -4,-2.1 4,-2.6 1,-0.3 -1,-0.2 0.839 96.3 53.1 -48.9 -42.3 96.8 -18.2 72.4 167 165 A K H S+ 0 0 0 -4,-1.8 5,-1.3 1,-0.2 4,-0.6 0.919 111.6 47.8 -69.2 -42.5 106.1 -17.9 69.4 173 171 A R H ><5S+ 0 0 103 -4,-2.6 3,-0.9 1,-0.2 -1,-0.2 0.883 107.7 55.3 -64.7 -41.5 106.8 -15.5 72.3 174 172 A E H 3<5S+ 0 0 169 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.879 106.0 52.5 -59.0 -39.8 108.9 -18.1 74.1 175 173 A A H 3<5S- 0 0 46 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.658 109.8-130.4 -69.1 -18.6 111.0 -18.4 71.0 176 174 A G T <<5 + 0 0 64 -3,-0.9 -3,-0.2 -4,-0.6 -2,-0.1 0.737 60.1 130.5 75.5 24.3 111.5 -14.6 71.1 177 175 A V < - 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0 0 77 -2,-1.3 -2,-0.1 4,-0.0 30,-0.1 -0.996 69.6-115.7-125.9 131.8 86.2 -21.1 52.3 188 186 A Y S S+ 0 0 77 -2,-0.4 2,-0.1 1,-0.3 30,-0.1 -0.835 105.5 12.5-118.2 95.8 87.2 -21.0 48.7 189 187 A P S S- 0 0 46 0, 0.0 -1,-0.3 0, 0.0 29,-0.3 0.526 95.7-139.2 -91.8 166.3 85.7 -18.5 47.8 190 188 A T - 0 0 6 27,-1.7 29,-0.4 -2,-0.1 -2,-0.1 -0.700 13.4-127.4 -90.5 126.4 84.5 -16.7 50.9 191 189 A P > - 0 0 49 0, 0.0 3,-1.6 0, 0.0 4,-0.3 -0.440 24.8-118.2 -61.5 146.6 81.0 -15.1 50.9 192 190 A Y G > S+ 0 0 136 1,-0.2 3,-2.0 2,-0.2 4,-0.4 0.904 113.0 60.7 -48.7 -44.9 81.2 -11.5 51.9 193 191 A E G 3 S+ 0 0 167 1,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.600 101.1 52.9 -67.0 -13.4 79.0 -12.3 54.9 194 192 A D G < S+ 0 0 59 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.449 85.7 85.2 -98.8 -0.6 81.5 -14.7 56.4 195 193 A V < - 0 0 11 -3,-2.0 -2,-0.1 -4,-0.3 4,-0.1 0.935 63.0-173.1 -69.0 -44.3 84.5 -12.3 56.3 196 194 A R > - 0 0 141 -4,-0.4 3,-2.5 1,-0.1 4,-0.2 0.961 5.4-168.8 46.0 69.3 83.7 -10.7 59.7 197 195 A L T > S+ 0 0 44 1,-0.3 3,-1.9 2,-0.2 4,-0.4 0.748 78.9 74.8 -58.5 -25.8 86.4 -7.9 59.6 198 196 A G T >> S+ 0 0 42 1,-0.3 4,-1.6 2,-0.2 3,-0.6 0.676 76.4 78.9 -59.9 -18.4 85.7 -7.2 63.2 199 197 A G H <> S+ 0 0 11 -3,-2.5 4,-2.1 1,-0.2 -1,-0.3 0.745 83.5 63.5 -59.6 -24.9 87.6 -10.4 63.9 200 198 A M H <> S+ 0 0 0 -3,-1.9 4,-2.1 -4,-0.2 -1,-0.2 0.882 102.9 46.5 -66.5 -39.2 90.8 -8.3 63.4 201 199 A N H <> S+ 0 0 56 -3,-0.6 4,-2.5 -4,-0.4 5,-0.2 0.866 108.3 56.8 -70.6 -36.1 90.0 -6.1 66.4 202 200 A D H X S+ 0 0 90 -4,-1.6 4,-1.7 1,-0.2 -2,-0.2 0.935 109.9 46.0 -56.0 -45.2 89.2 -9.3 68.4 203 201 A L H X S+ 0 0 5 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.908 111.9 50.1 -66.5 -43.6 92.7 -10.5 67.6 204 202 A S H < S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.2 6,-0.2 0.878 111.1 48.3 -64.9 -40.3 94.4 -7.1 68.4 205 203 A E H < S+ 0 0 142 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.855 116.2 43.9 -68.6 -36.1 92.7 -6.8 71.8 206 204 A A H < S+ 0 0 30 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.819 126.4 31.7 -72.6 -33.6 93.6 -10.4 72.7 207 205 A F >< + 0 0 0 -4,-2.1 3,-2.4 -5,-0.2 -1,-0.2 -0.654 66.5 174.8-130.9 73.3 97.3 -10.0 71.4 208 206 A P T 3 S+ 0 0 89 0, 0.0 -201,-0.1 0, 0.0 -1,-0.1 0.557 79.1 54.5 -63.9 -12.0 98.5 -6.4 71.9 209 207 A D T 3 S+ 0 0 67 2,-0.1 -30,-0.3 -204,-0.0 2,-0.3 0.421 88.8 105.0 -96.8 -1.0 102.0 -7.1 70.7 210 208 A A < - 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