==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 07-SEP-05 2C0R . COMPND 2 MOLECULE: PHOSPHOSERINE AMINOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CIRCULANS; . AUTHOR E.G.KAPETANIOU,A.C.PAPAGEORGIOU . 722 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 487 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 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 . 2 0.3 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 . 40 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 223 30.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.9 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 0 2 0 0 1 1 0 0 6 0 0 2 3 1 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 4 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 PARALLEL BRIDGES PER LADDER . 4 4 0 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 2 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 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 S 0 0 137 0, 0.0 2,-0.3 0, 0.0 393,-0.0 0.000 360.0 360.0 360.0 -24.6 8.5 19.1 9.5 2 3 A E - 0 0 159 391,-0.1 2,-0.4 1,-0.0 0, 0.0 -0.621 360.0-128.0 -64.9 139.1 8.2 19.9 5.7 3 4 A R - 0 0 70 -2,-0.3 393,-0.2 1,-0.1 392,-0.2 -0.760 18.3-119.5 -89.8 134.5 9.7 23.4 5.2 4 5 A A - 0 0 18 391,-2.3 2,-1.6 -2,-0.4 317,-0.2 -0.323 25.0-111.6 -65.5 150.3 7.6 26.0 3.3 5 6 A Y E -a 321 0A 76 315,-2.0 317,-2.3 340,-0.1 2,-0.8 -0.709 48.4-161.9 -80.3 89.7 9.0 27.4 0.1 6 7 A N E +a 322 0A 8 -2,-1.6 7,-0.2 315,-0.2 317,-0.1 -0.752 33.6 159.2 -93.5 107.2 9.4 30.8 1.9 7 8 A F + 0 0 0 315,-2.9 329,-1.2 -2,-0.8 -1,-0.1 0.006 25.0 151.1-109.3 24.4 9.8 33.8 -0.4 8 9 A N - 0 0 12 392,-0.2 5,-0.4 1,-0.1 315,-0.1 -0.212 42.8-141.8 -58.3 147.1 8.8 36.3 2.3 9 10 A A S S+ 0 0 16 1,-0.3 3,-0.2 314,-0.1 -1,-0.1 0.472 76.2 13.0 -93.0 -6.7 10.3 39.8 1.8 10 11 A G S S+ 0 0 8 1,-1.8 393,-0.5 390,-0.1 -1,-0.3 -0.133 124.2 33.4 146.3 110.7 11.0 40.7 5.5 11 12 A P S S+ 0 0 0 0, 0.0 -1,-1.8 0, 0.0 2,-0.2 0.722 99.7 163.4 -54.5 163.4 10.9 39.0 8.1 12 13 A A - 0 0 0 183,-0.6 -3,-0.1 387,-0.4 389,-0.1 -0.820 32.3 -35.6-152.3-176.8 12.2 36.2 6.0 13 14 A A - 0 0 7 -5,-0.4 327,-0.3 -2,-0.2 328,-0.2 -0.138 44.7-160.7 -60.9 142.4 13.8 32.8 5.8 14 15 A L - 0 0 1 326,-0.1 2,-0.1 325,-0.1 185,-0.1 -0.873 38.5 -87.2-108.6 157.3 16.5 31.8 8.3 15 16 A P > - 0 0 3 0, 0.0 4,-2.1 0, 0.0 3,-0.5 -0.448 33.7-134.3 -60.5 130.1 19.0 28.9 7.7 16 17 A L H > S+ 0 0 53 1,-0.2 4,-2.7 324,-0.2 5,-0.2 0.881 106.1 56.9 -54.4 -36.1 17.3 25.8 9.0 17 18 A E H > S+ 0 0 54 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.872 105.6 49.8 -64.1 -38.1 20.6 24.9 10.8 18 19 A V H > S+ 0 0 0 -3,-0.5 4,-2.7 2,-0.2 5,-0.2 0.937 110.9 48.7 -67.0 -43.3 20.5 28.1 12.6 19 20 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.914 112.8 49.0 -61.7 -41.6 16.9 27.6 13.7 20 21 A E H X S+ 0 0 100 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.900 112.7 47.2 -65.9 -40.0 17.8 24.0 14.8 21 22 A R H X S+ 0 0 85 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.932 114.3 45.9 -64.3 -48.0 20.9 25.3 16.8 22 23 A A H < S+ 0 0 0 -4,-2.7 4,-0.4 1,-0.2 -2,-0.2 0.897 112.0 52.9 -65.0 -39.2 19.0 28.1 18.5 23 24 A Q H >< S+ 0 0 55 -4,-2.5 3,-1.2 -5,-0.2 4,-0.4 0.934 104.6 55.0 -61.9 -42.0 16.1 25.7 19.3 24 25 A A H 3< S+ 0 0 78 -4,-2.1 4,-0.3 1,-0.3 3,-0.2 0.865 119.1 31.5 -65.6 -30.9 18.4 23.2 20.9 25 26 A E T 3< S+ 0 0 45 -4,-1.5 11,-0.4 1,-0.2 -1,-0.3 0.261 87.7 108.2-107.1 17.8 19.9 25.7 23.4 26 27 A F S < S+ 0 0 3 -3,-1.2 11,-0.3 -4,-0.4 3,-0.2 0.846 88.2 32.9 -65.2 -39.1 16.8 27.9 23.8 27 28 A V S S+ 0 0 19 -4,-0.4 2,-0.5 1,-0.3 -1,-0.2 0.865 132.0 24.9 -84.0 -44.4 16.0 26.8 27.3 28 29 A D S S- 0 0 50 -4,-0.3 2,-0.6 5,-0.1 3,-0.4 -0.930 71.6-157.0-128.9 105.3 19.5 26.1 28.6 29 30 A Y S > S- 0 0 18 5,-3.3 3,-1.8 -2,-0.5 5,-0.3 -0.759 75.2 -27.9 -86.0 117.3 22.4 28.0 27.0 30 31 A Q T 3 S- 0 0 123 -2,-0.6 -1,-0.2 1,-0.3 5,-0.0 0.831 114.8 -61.9 45.7 47.2 25.7 26.2 27.6 31 32 A H T 3 S+ 0 0 175 -3,-0.4 -1,-0.3 1,-0.1 -2,-0.1 0.753 103.7 125.1 57.4 27.7 24.6 24.5 30.9 32 33 A T S < S- 0 0 45 -3,-1.8 -2,-0.1 2,-0.3 -1,-0.1 0.620 76.5-123.0 -87.5 -11.9 24.1 27.8 32.6 33 34 A G S S+ 0 0 2 1,-0.3 333,-2.2 332,-0.1 2,-0.3 0.707 82.8 87.6 76.3 20.9 20.6 26.9 33.6 34 35 A M S S- 0 0 17 -5,-0.3 -5,-3.3 331,-0.2 -2,-0.3 -0.969 78.2-117.3-141.2 153.4 19.3 30.0 31.8 35 36 A S > - 0 0 0 -2,-0.3 3,-2.2 -7,-0.3 4,-0.2 -0.587 35.8-112.4 -75.7 152.6 18.2 30.9 28.3 36 37 A I G > S+ 0 0 3 -11,-0.4 3,-1.3 1,-0.3 -1,-0.1 0.837 119.4 63.6 -54.7 -28.7 20.4 33.6 26.6 37 38 A M G 3 S+ 0 0 2 -11,-0.3 337,-0.4 1,-0.2 526,-0.3 0.606 99.4 51.8 -67.0 -16.6 17.2 35.7 26.9 38 39 A E G < S+ 0 0 0 -3,-2.2 -1,-0.2 335,-0.2 2,-0.2 0.294 90.0 98.6-102.9 5.5 17.3 35.6 30.6 39 40 A M S < S- 0 0 9 -3,-1.3 2,-0.1 -4,-0.2 202,-0.1 -0.604 80.8 -94.3-100.5 158.0 20.8 36.8 31.2 40 41 A S > - 0 0 30 -2,-0.2 3,-1.5 1,-0.2 6,-0.5 -0.440 20.4-139.9 -65.8 139.2 22.2 40.2 32.0 41 42 A H T 3 S+ 0 0 24 331,-0.4 -1,-0.2 1,-0.3 9,-0.1 0.630 108.1 50.2 -73.4 -10.6 23.3 42.3 29.1 42 43 A R T 3 S+ 0 0 128 4,-0.0 -1,-0.3 5,-0.0 2,-0.2 0.169 90.3 103.9-109.4 13.6 26.2 43.4 31.3 43 44 A G S <> S- 0 0 26 -3,-1.5 4,-2.5 1,-0.1 5,-0.2 -0.660 82.2-116.8 -88.2 156.8 27.1 39.8 32.2 44 45 A A H > S+ 0 0 79 -2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.794 109.3 57.1 -65.6 -30.3 30.1 38.2 30.6 45 46 A V H > S+ 0 0 57 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.970 114.4 35.7 -66.6 -51.5 28.1 35.4 28.8 46 47 A Y H > S+ 0 0 2 -6,-0.5 4,-2.8 1,-0.2 3,-0.3 0.914 115.1 56.8 -66.6 -44.5 25.9 37.8 26.9 47 48 A E H X S+ 0 0 51 -4,-2.5 4,-2.7 -7,-0.3 5,-0.3 0.899 103.2 55.6 -57.3 -34.9 28.7 40.4 26.4 48 49 A A H X S+ 0 0 56 -4,-1.9 4,-2.5 -5,-0.2 -1,-0.2 0.930 110.8 43.6 -62.1 -42.0 30.7 37.7 24.7 49 50 A V H X S+ 0 0 1 -4,-1.3 4,-2.4 -3,-0.3 -2,-0.2 0.933 113.7 51.6 -65.9 -45.6 28.0 37.0 22.2 50 51 A H H X S+ 0 0 0 -4,-2.8 4,-1.0 1,-0.2 -2,-0.2 0.895 116.1 40.1 -58.5 -43.2 27.4 40.8 21.7 51 52 A N H X S+ 0 0 68 -4,-2.7 4,-2.2 -5,-0.2 -1,-0.2 0.858 111.9 55.8 -76.6 -35.0 31.0 41.4 21.0 52 53 A E H X S+ 0 0 53 -4,-2.5 4,-3.1 -5,-0.3 5,-0.3 0.881 102.5 56.9 -63.6 -38.4 31.6 38.3 18.9 53 54 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.909 108.2 47.1 -61.6 -42.7 28.8 39.3 16.6 54 55 A Q H X S+ 0 0 13 -4,-1.0 4,-2.4 1,-0.2 -2,-0.2 0.939 113.6 47.5 -63.0 -46.6 30.5 42.6 15.9 55 56 A A H X S+ 0 0 58 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.884 111.8 49.8 -62.0 -41.2 33.9 40.9 15.3 56 57 A R H X S+ 0 0 94 -4,-3.1 4,-2.2 2,-0.2 -1,-0.2 0.892 110.0 50.7 -69.2 -34.8 32.4 38.2 13.0 57 58 A L H X S+ 0 0 1 -4,-2.0 4,-1.3 -5,-0.3 -2,-0.2 0.959 111.8 47.0 -65.8 -47.9 30.6 40.8 10.9 58 59 A L H <>S+ 0 0 30 -4,-2.4 5,-2.5 1,-0.2 3,-0.4 0.907 111.1 52.9 -58.9 -40.5 33.8 42.9 10.5 59 60 A A H ><5S+ 0 0 47 -4,-2.3 3,-2.1 1,-0.2 -1,-0.2 0.896 103.0 56.3 -63.8 -40.5 35.7 39.7 9.6 60 61 A L H 3<5S+ 0 0 21 -4,-2.2 200,-0.4 1,-0.3 -1,-0.2 0.834 107.1 52.0 -58.6 -29.8 33.2 38.8 6.9 61 62 A L T 3<5S- 0 0 20 -4,-1.3 123,-0.3 -3,-0.4 -1,-0.3 0.293 131.1 -94.1 -89.8 9.9 33.9 42.2 5.4 62 63 A G T < 5 - 0 0 64 -3,-2.1 -3,-0.2 1,-0.1 -2,-0.1 0.702 64.4 -76.9 90.1 20.8 37.6 41.6 5.4 63 64 A N < - 0 0 102 -5,-2.5 -4,-0.2 -6,-0.2 -1,-0.1 0.919 61.6-170.4 50.9 56.3 38.4 43.3 8.8 64 65 A P - 0 0 18 0, 0.0 3,-0.3 0, 0.0 2,-0.3 -0.373 15.9-134.9 -64.5 154.8 38.2 46.9 7.7 65 66 A T S S+ 0 0 117 1,-0.2 3,-0.1 3,-0.0 -2,-0.0 -0.779 75.1 41.3-113.8 160.9 39.4 49.2 10.5 66 67 A G S S+ 0 0 34 -2,-0.3 144,-3.0 1,-0.3 145,-0.4 0.552 88.3 111.3 81.7 9.0 38.0 52.4 12.0 67 68 A Y E -B 209 0B 12 -3,-0.3 2,-0.5 142,-0.3 -1,-0.3 -0.933 52.3-153.1-116.9 140.9 34.4 51.1 11.9 68 69 A K E -B 208 0B 43 140,-2.8 140,-2.3 -2,-0.4 2,-0.6 -0.937 11.7-139.1-111.1 135.8 32.2 50.3 14.8 69 70 A V E -B 207 0B 1 -2,-0.5 2,-0.3 138,-0.2 138,-0.2 -0.849 26.3-170.8 -89.4 119.6 29.3 47.8 14.5 70 71 A L E -B 206 0B 0 136,-3.5 136,-2.5 -2,-0.6 2,-0.5 -0.857 18.1-148.7-107.4 149.4 26.3 49.1 16.4 71 72 A F E +B 205 0B 3 -2,-0.3 2,-0.4 134,-0.2 134,-0.2 -0.979 26.8 175.0-116.7 115.5 23.1 47.3 17.3 72 73 A I E -B 204 0B 2 132,-2.7 132,-2.4 -2,-0.5 3,-0.4 -0.940 22.5-133.3-123.0 140.8 20.2 49.7 17.4 73 74 A Q S S+ 0 0 12 -2,-0.4 130,-0.1 130,-0.2 362,-0.0 -0.417 74.5 64.7 -83.5 169.4 16.5 49.1 17.9 74 75 A G S > S- 0 0 5 128,-0.2 4,-0.9 -2,-0.1 -1,-0.2 0.412 94.8-103.0 102.9 1.1 13.7 50.6 15.8 75 76 A G H >> - 0 0 2 -3,-0.4 4,-1.1 2,-0.2 3,-0.9 0.099 52.2 -61.8 77.7 170.7 14.4 49.1 12.4 76 77 A A H 3> S+ 0 0 12 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.844 131.7 70.4 -58.4 -30.7 15.9 50.7 9.4 77 78 A S H 3> S+ 0 0 9 1,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.862 95.0 51.5 -57.8 -36.8 13.0 53.1 9.6 78 79 A T H XX S+ 0 0 22 -4,-0.9 4,-3.0 -3,-0.9 3,-0.9 0.903 104.5 57.5 -70.0 -31.0 14.4 54.6 12.7 79 80 A Q H 3X S+ 0 0 0 -4,-1.1 4,-2.8 1,-0.2 -2,-0.2 0.856 92.7 67.7 -64.9 -30.6 17.7 55.1 10.9 80 81 A F H 3< S+ 0 0 5 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.853 113.8 31.8 -53.5 -35.6 15.9 57.2 8.2 81 82 A A H S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.909 114.7 58.6 -63.6 -35.0 19.8 63.3 9.3 85 86 A M H < S+ 0 0 19 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.896 115.0 36.2 -57.0 -37.8 19.3 64.0 13.0 86 87 A N H < S+ 0 0 11 -4,-2.0 -1,-0.2 -3,-0.4 -3,-0.1 0.817 132.7 23.0 -85.4 -30.7 22.9 63.2 13.6 87 88 A F H < S+ 0 0 35 -4,-2.4 2,-0.8 -5,-0.2 -2,-0.2 0.568 92.3 93.3-116.2 -16.1 24.5 64.6 10.4 88 89 A L < - 0 0 19 -4,-2.6 2,-0.2 -5,-0.4 6,-0.1 -0.756 53.0-176.4 -87.1 113.2 22.4 67.3 8.8 89 90 A K > - 0 0 74 -2,-0.8 3,-2.1 1,-0.1 26,-0.2 -0.645 38.8 -85.9-101.8 160.8 23.4 70.7 10.1 90 91 A E T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.371 119.4 29.4 -59.6 145.8 21.8 74.0 9.3 91 92 A G T 3 S+ 0 0 56 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.396 106.9 94.2 81.6 -5.9 23.2 75.3 6.0 92 93 A Q < - 0 0 62 -3,-2.1 2,-0.4 23,-0.0 23,-0.4 -0.726 67.1-133.6-108.5 170.2 23.9 71.8 4.7 93 94 A T E -c 142 0B 4 48,-2.1 50,-2.6 -2,-0.2 2,-0.8 -0.979 10.5-133.9-120.6 139.4 21.7 69.5 2.5 94 95 A A E -cd 144 116B 0 21,-2.4 23,-2.3 -2,-0.4 2,-0.4 -0.847 31.7-150.0 -88.2 112.2 20.9 65.8 3.0 95 96 A N E -cd 145 117B 0 49,-1.8 51,-2.8 -2,-0.8 2,-0.4 -0.760 15.3-170.9 -93.0 132.6 21.5 64.4 -0.4 96 97 A Y E -cd 146 118B 2 21,-2.5 23,-2.5 -2,-0.4 24,-1.0 -0.934 24.7-142.2-124.4 138.8 19.5 61.4 -1.6 97 98 A V E - d 0 120B 0 49,-2.4 2,-0.9 -2,-0.4 51,-0.3 -0.947 28.1-145.6 -93.5 119.6 19.7 59.0 -4.6 98 99 A M E + d 0 121B 12 22,-3.0 24,-2.5 -2,-0.6 25,-0.3 -0.776 39.4 148.7-100.9 99.1 16.0 58.4 -5.4 99 100 A T - 0 0 0 -2,-0.9 2,-0.4 1,-0.2 -1,-0.2 0.287 61.4 -65.9-114.9 4.5 15.6 54.8 -6.6 100 101 A G S > S- 0 0 0 1,-0.1 4,-2.6 53,-0.0 -1,-0.2 -0.983 87.0 -14.1 144.4-154.9 12.2 53.8 -5.4 101 102 A S H > S+ 0 0 28 -2,-0.4 4,-1.7 1,-0.2 5,-0.1 0.858 127.3 42.0 -63.9 -41.5 10.1 53.1 -2.4 102 103 A W H > S+ 0 0 46 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.872 113.0 52.5 -81.5 -31.1 12.7 52.8 0.3 103 104 A A H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.922 109.4 52.9 -59.9 -40.3 14.8 55.8 -0.9 104 105 A S H X S+ 0 0 46 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.897 107.3 49.7 -63.8 -39.5 11.5 57.7 -0.8 105 106 A K H X S+ 0 0 62 -4,-1.7 4,-1.5 -5,-0.2 -1,-0.2 0.904 111.5 50.5 -64.6 -37.7 10.8 56.8 2.8 106 107 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.945 110.0 48.1 -66.4 -46.6 14.4 57.8 3.7 107 108 A L H X S+ 0 0 15 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.899 104.8 62.0 -62.0 -39.9 14.1 61.2 2.0 108 109 A K H X S+ 0 0 101 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.910 105.8 44.6 -51.5 -46.7 10.7 61.8 3.7 109 110 A E H >X S+ 0 0 6 -4,-1.5 3,-0.8 1,-0.2 4,-0.7 0.917 110.2 54.3 -69.2 -37.9 12.3 61.7 7.2 110 111 A A H >X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.3 3,-1.5 0.896 100.8 60.5 -63.7 -34.8 15.2 63.8 6.2 111 112 A K H 3< S+ 0 0 121 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.797 100.2 56.6 -61.7 -28.3 12.8 66.5 5.0 112 113 A L H << S+ 0 0 73 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.714 112.4 41.3 -71.2 -21.3 11.4 66.7 8.5 113 114 A I H << S- 0 0 56 -3,-1.5 2,-0.3 -4,-0.7 -2,-0.2 0.730 124.0 -53.6 -96.6 -36.0 14.9 67.5 9.9 114 115 A G S < S- 0 0 27 -4,-2.3 -1,-0.2 -20,-0.0 2,-0.1 -0.953 79.6 -21.4-174.2-161.9 16.3 69.9 7.3 115 116 A D - 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0 0 4 -3,-0.4 4,-1.3 2,-0.2 3,-0.8 0.124 51.5 -60.1 76.3 172.4 13.3 50.2 25.4 438 77 B A H 3> S+ 0 0 13 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.883 131.7 69.4 -60.1 -28.9 11.9 52.3 28.1 439 78 B S H 3> S+ 0 0 11 1,-0.3 4,-0.6 2,-0.2 -216,-0.2 0.839 96.3 51.4 -59.0 -33.9 14.8 54.6 27.5 440 79 B T H XX S+ 0 0 21 -4,-0.9 4,-2.9 -3,-0.8 3,-1.2 0.892 104.6 57.6 -70.1 -36.1 13.4 55.6 24.1 441 80 B Q H 3X S+ 0 0 0 -4,-1.3 4,-2.8 1,-0.3 -2,-0.2 0.840 92.1 69.3 -60.6 -30.2 10.0 56.4 25.9 442 81 B F H 3< S+ 0 0 6 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.829 114.0 28.6 -56.9 -32.0 11.9 58.8 28.1 443 82 B A H S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.897 113.1 60.6 -64.5 -34.8 7.9 64.6 26.1 447 86 B M H < S+ 0 0 20 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.902 114.8 35.3 -55.3 -36.7 8.4 64.8 22.3 448 87 B N H < S+ 0 0 3 -4,-2.1 -1,-0.2 -3,-0.4 -3,-0.1 0.797 132.4 24.1 -86.3 -29.5 4.7 63.9 21.9 449 88 B F H < S+ 0 0 25 -4,-2.2 2,-0.9 -5,-0.2 -2,-0.2 0.607 94.9 89.7-117.5 -14.2 3.1 65.7 24.8 450 89 B L < + 0 0 18 -4,-2.6 2,-0.2 -5,-0.3 -1,-0.1 -0.791 54.9 175.9 -94.0 109.2 5.4 68.6 25.9 451 90 B K > - 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0 0 0 -2,-0.9 2,-0.4 1,-0.2 -1,-0.1 0.239 60.4 -64.5-116.2 7.1 11.9 58.8 43.3 462 101 B G S > S- 0 0 0 1,-0.1 4,-2.6 53,-0.0 -1,-0.2 -0.979 87.1 -14.1 141.3-157.2 15.4 57.6 42.3 463 102 B S H > S+ 0 0 29 -2,-0.4 4,-1.8 1,-0.2 -1,-0.1 0.850 127.3 41.9 -64.5 -40.8 17.5 56.5 39.5 464 103 B W H > S+ 0 0 57 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.887 113.3 52.4 -81.4 -32.4 15.0 55.8 36.8 465 104 B A H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.906 109.1 53.4 -58.5 -41.1 12.9 58.9 37.5 466 105 B S H X S+ 0 0 47 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.926 107.7 48.5 -62.3 -43.2 16.2 60.8 37.2 467 106 B K H X S+ 0 0 79 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.912 111.9 50.6 -58.4 -42.8 16.9 59.3 33.8 468 107 B A H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.948 111.5 46.6 -65.3 -45.2 13.4 60.2 32.7 469 108 B L H X S+ 0 0 14 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.917 106.8 57.8 -64.1 -41.5 13.6 63.8 33.8 470 109 B K H X S+ 0 0 150 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.905 107.9 48.0 -56.7 -42.0 17.0 64.3 32.2 471 110 B E H >X S+ 0 0 9 -4,-1.7 3,-1.2 1,-0.2 4,-0.6 0.912 107.4 54.7 -66.0 -41.6 15.6 63.3 28.8 472 111 B A H >X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.3 3,-1.4 0.856 98.3 63.5 -59.8 -35.3 12.6 65.6 29.2 473 112 B K H 3< S+ 0 0 125 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.789 96.0 59.0 -62.5 -23.7 14.8 68.6 29.8 474 113 B L H << S+ 0 0 70 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.763 112.5 40.2 -72.5 -22.2 16.2 68.2 26.3 475 114 B I H << S- 0 0 54 -3,-1.4 2,-0.3 -4,-0.6 -2,-0.2 0.818 123.5 -53.9 -96.4 -38.4 12.8 68.6 24.9 476 115 B G S < S- 0 0 27 -4,-2.5 -1,-0.2 -20,-0.0 2,-0.1 -0.930 79.4 -19.2-175.6-158.7 11.3 71.4 27.0 477 116 B D - 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