==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-AUG-01 1GK1 . COMPND 2 MOLECULE: CEPHALOSPORIN ACYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP.; . AUTHOR K.FRITZ-WOLF,K.P.KOLLER,G.LANGE,A.LIESUM,K.SAUBER, . 1350 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49755.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 856 63.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 242 17.9 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 . 10 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 . 83 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 124 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 327 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.2 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 4 8 0 2 6 2 2 4 2 2 2 0 0 0 0 2 2 0 0 0 0 0 0 2 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 4 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 . 8 6 12 8 8 4 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 6 2 0 2 0 0 0 2 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 8 A Q 0 0 212 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.7 72.8 87.0 82.3 2 9 A A - 0 0 72 1,-0.1 3,-0.1 617,-0.0 617,-0.0 -0.833 360.0 -94.1-120.6 159.2 70.2 87.1 79.4 3 10 A P - 0 0 60 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.098 55.6 -78.4 -64.0 165.9 70.4 88.2 75.7 4 11 A I - 0 0 55 1,-0.2 212,-0.1 212,-0.1 2,-0.0 -0.253 64.3 -77.2 -64.6 155.0 69.6 91.7 74.5 5 12 A A - 0 0 98 -3,-0.1 2,-0.2 1,-0.1 -1,-0.2 -0.290 50.2-127.5 -55.2 127.9 66.0 92.7 74.2 6 13 A A - 0 0 63 -3,-0.1 2,-0.1 1,-0.1 -1,-0.1 -0.524 28.3-104.7 -77.1 146.8 64.5 91.1 71.0 7 14 A Y - 0 0 85 -2,-0.2 187,-0.1 1,-0.1 -1,-0.1 -0.478 25.6-148.2 -74.1 143.9 62.8 93.6 68.7 8 15 A K - 0 0 109 -2,-0.1 19,-0.1 188,-0.1 -1,-0.1 -0.905 15.5-140.2-115.7 100.7 59.0 93.5 68.6 9 16 A P - 0 0 11 0, 0.0 3,-0.1 0, 0.0 17,-0.0 -0.301 18.0-173.9 -61.1 140.5 57.6 94.4 65.2 10 17 A R S S+ 0 0 220 1,-0.2 2,-0.3 15,-0.0 17,-0.1 0.445 72.4 20.7-111.8 -7.3 54.5 96.6 65.1 11 18 A S S S- 0 0 63 2,-0.1 2,-0.6 15,-0.0 -1,-0.2 -0.974 85.2-100.6-154.9 159.7 53.9 96.4 61.3 12 19 A N + 0 0 22 660,-0.4 660,-2.5 -2,-0.3 2,-0.3 -0.771 56.0 141.3 -91.5 122.1 54.9 94.1 58.4 13 20 A E E -AB 25 671A 28 12,-1.7 12,-2.6 -2,-0.6 2,-0.5 -0.995 43.1-136.7-156.2 154.6 57.8 95.3 56.3 14 21 A I E -AB 24 670A 0 656,-1.5 656,-2.8 -2,-0.3 2,-0.7 -0.975 16.2-163.4-116.1 123.1 60.9 94.2 54.5 15 22 A L E -AB 23 669A 0 8,-2.5 8,-1.2 -2,-0.5 2,-0.4 -0.930 8.9-160.4-108.9 110.9 64.0 96.3 54.9 16 23 A W E -AB 22 668A 5 652,-2.7 651,-3.0 -2,-0.7 652,-1.7 -0.770 6.6-150.4 -91.9 132.3 66.6 95.5 52.2 17 24 A D E > - B 0 666A 11 4,-1.8 3,-2.2 -2,-0.4 4,-0.2 -0.309 40.5 -78.2 -92.3-178.8 70.2 96.5 52.9 18 25 A G T 3 S+ 0 0 35 647,-0.6 648,-0.1 1,-0.3 -1,-0.1 0.669 127.4 51.8 -53.1 -21.1 72.9 97.5 50.4 19 26 A Y T 3 S- 0 0 63 2,-0.1 612,-0.4 611,-0.0 -1,-0.3 0.249 118.2-102.0-103.8 14.7 73.5 93.8 49.4 20 27 A G S < S+ 0 0 4 -3,-2.2 -2,-0.1 1,-0.3 169,-0.1 0.781 71.8 148.0 74.2 24.4 70.0 92.8 48.7 21 28 A V - 0 0 0 -4,-0.2 -4,-1.8 169,-0.1 2,-0.3 -0.835 41.8-136.7 -93.8 124.2 69.6 91.0 52.0 22 29 A P E -A 16 0A 0 0, 0.0 169,-1.8 0, 0.0 2,-0.6 -0.658 12.3-161.8 -87.0 138.4 66.1 91.1 53.2 23 30 A H E -Ac 15 191A 0 -8,-1.2 -8,-2.5 -2,-0.3 2,-0.5 -0.927 19.3-160.9-116.8 98.1 65.3 91.9 56.9 24 31 A I E -Ac 14 192A 0 167,-3.1 169,-3.1 -2,-0.6 2,-0.5 -0.740 9.9-171.4 -91.2 120.6 61.7 90.6 57.2 25 32 A Y E +Ac 13 193A 2 -12,-2.6 -12,-1.7 -2,-0.5 2,-0.3 -0.952 9.1 176.5-113.8 121.4 59.6 91.9 60.2 26 33 A G - 0 0 0 167,-2.5 -14,-0.1 -2,-0.5 6,-0.1 -0.935 36.5-137.7-125.0 147.8 56.2 90.3 60.8 27 34 A V S S+ 0 0 56 -2,-0.3 2,-0.3 167,-0.2 167,-0.1 0.633 94.5 6.9 -75.5 -12.3 53.7 90.8 63.6 28 35 A D S > S- 0 0 61 1,-0.1 4,-1.7 167,-0.1 3,-0.1 -0.945 89.1 -91.0-156.8 172.7 53.3 87.1 63.6 29 36 A A H > S+ 0 0 22 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.923 119.2 52.0 -59.3 -50.1 54.8 83.9 62.2 30 37 A P H > S+ 0 0 35 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.885 109.8 50.9 -55.7 -39.2 52.5 83.6 59.1 31 38 A S H > S+ 0 0 3 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.874 108.8 51.5 -66.7 -37.0 53.3 87.2 58.1 32 39 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.907 111.1 47.0 -66.2 -42.5 57.0 86.5 58.4 33 40 A F H X S+ 0 0 2 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.846 109.9 54.2 -67.9 -33.5 56.8 83.4 56.2 34 41 A Y H X S+ 0 0 13 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.935 110.4 45.8 -64.3 -47.1 54.7 85.4 53.7 35 42 A G H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.889 110.3 54.6 -63.3 -38.1 57.4 88.1 53.5 36 43 A Y H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.913 109.2 47.2 -62.2 -43.5 60.1 85.4 53.2 37 44 A G H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.906 112.4 50.2 -65.0 -40.4 58.3 83.9 50.2 38 45 A W H X S+ 0 0 20 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.919 112.0 47.9 -63.1 -43.9 57.9 87.3 48.7 39 46 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 5,-0.2 0.931 112.3 48.0 -64.1 -46.2 61.6 88.1 49.2 40 47 A Q H X S+ 0 0 0 -4,-2.7 4,-3.5 1,-0.2 -1,-0.2 0.884 110.0 52.8 -62.9 -38.6 62.7 84.8 47.7 41 48 A A H X S+ 0 0 3 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.919 111.2 47.4 -62.9 -41.5 60.5 85.2 44.7 42 49 A R H < S+ 0 0 72 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.893 121.2 35.6 -66.6 -39.9 62.0 88.6 44.1 43 50 A S H < S+ 0 0 4 -4,-2.3 590,-1.8 -5,-0.1 591,-1.0 0.864 141.2 7.9 -83.2 -39.0 65.6 87.4 44.4 44 51 A H H X S+ 0 0 2 -4,-3.5 4,-2.1 -5,-0.2 5,-0.2 -0.056 80.9 138.1-136.3 33.8 65.3 83.9 42.9 45 52 A G H X + 0 0 1 -4,-1.6 4,-2.4 1,-0.2 5,-0.2 0.879 69.5 49.7 -47.0 -56.6 61.8 83.8 41.4 46 53 A D H > S+ 0 0 17 1,-0.2 4,-2.1 69,-0.2 -1,-0.2 0.922 115.1 41.9 -53.4 -53.0 62.6 82.1 38.1 47 54 A N H > S+ 0 0 35 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.830 112.8 53.2 -67.6 -33.2 64.6 79.2 39.5 48 55 A I H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.926 110.6 48.0 -67.4 -41.8 62.3 78.6 42.5 49 56 A L H X S+ 0 0 2 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.909 111.9 49.5 -64.0 -41.6 59.4 78.3 40.1 50 57 A R H X S+ 0 0 33 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.952 111.6 48.9 -62.8 -47.4 61.3 75.9 37.9 51 58 A L H X S+ 0 0 1 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.897 111.3 48.9 -59.1 -43.5 62.3 73.8 40.9 52 59 A Y H X S+ 0 0 0 -4,-2.5 4,-1.0 1,-0.2 -1,-0.2 0.859 107.7 56.1 -65.3 -34.7 58.7 73.7 42.2 53 60 A G H <>S+ 0 0 0 -4,-2.1 5,-1.6 -5,-0.2 3,-0.5 0.909 109.1 46.2 -63.0 -41.1 57.5 72.7 38.7 54 61 A E H ><5S+ 0 0 12 -4,-2.0 3,-2.3 1,-0.2 5,-0.4 0.906 105.0 59.6 -67.5 -41.7 59.9 69.7 38.7 55 62 A A H 3<5S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.742 99.5 59.2 -59.3 -22.7 58.8 68.7 42.2 56 63 A R T 3<5S- 0 0 54 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.623 119.0-113.2 -79.4 -13.3 55.3 68.3 40.8 57 64 A G T < 5S+ 0 0 6 -3,-2.3 -3,-0.2 -4,-0.3 4,-0.2 0.702 90.9 110.8 86.2 22.4 56.6 65.8 38.4 58 65 A K >< + 0 0 74 -5,-1.6 4,-2.5 1,-0.1 5,-0.3 0.113 31.7 110.0-115.7 21.3 55.8 68.2 35.5 59 66 A G H > S+ 0 0 0 -5,-0.4 4,-2.6 1,-0.2 5,-0.4 0.906 83.7 44.6 -62.2 -43.4 59.4 69.0 34.4 60 67 A A H > S+ 0 0 0 7,-0.4 201,-2.8 3,-0.2 4,-1.6 0.891 114.0 50.8 -68.0 -39.5 59.1 67.1 31.1 61 68 A E H 4 S+ 0 0 45 199,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.895 118.8 36.0 -65.4 -41.6 55.6 68.5 30.5 62 69 A Y H < S+ 0 0 23 -4,-2.5 -2,-0.2 197,-0.1 -3,-0.2 0.888 136.7 12.4 -80.8 -42.5 56.7 72.2 31.1 63 70 A W H < S- 0 0 31 -4,-2.6 3,-0.3 -5,-0.3 -3,-0.2 0.462 95.3-133.7-121.6 -0.4 60.2 72.2 29.6 64 71 A G >< - 0 0 1 -4,-1.6 3,-2.4 -5,-0.4 4,-0.3 -0.368 56.7 -5.4 92.9-166.6 60.8 69.0 27.6 65 72 A P G >> S+ 0 0 79 0, 0.0 3,-1.5 0, 0.0 4,-0.6 0.734 118.9 62.5 -39.3 -47.4 63.6 66.3 27.2 66 73 A D G 34 S+ 0 0 153 -3,-0.3 4,-0.2 1,-0.3 -2,-0.1 0.711 111.1 41.8 -61.4 -16.9 66.2 67.8 29.4 67 74 A Y G <> S+ 0 0 54 -3,-2.4 4,-1.5 -8,-0.2 -7,-0.4 0.386 89.7 92.8-109.1 2.3 63.8 67.4 32.3 68 75 A E H <> S+ 0 0 37 -3,-1.5 4,-2.4 -4,-0.3 5,-0.2 0.898 79.1 54.6 -65.4 -44.2 62.4 64.0 31.5 69 76 A Q H X S+ 0 0 88 -4,-0.6 4,-2.6 1,-0.2 -1,-0.2 0.946 109.7 47.2 -57.3 -49.2 64.8 61.8 33.5 70 77 A T H > S+ 0 0 30 1,-0.2 4,-3.0 -4,-0.2 5,-0.2 0.876 109.6 55.6 -59.5 -37.3 64.0 63.7 36.7 71 78 A T H X S+ 0 0 1 -4,-1.5 4,-2.7 2,-0.2 5,-0.3 0.934 109.9 44.5 -61.1 -45.9 60.3 63.4 35.9 72 79 A V H X S+ 0 0 38 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.908 113.9 51.1 -64.8 -41.3 60.6 59.6 35.6 73 80 A W H X S+ 0 0 6 -4,-2.6 4,-1.5 -5,-0.2 -2,-0.2 0.933 114.9 41.9 -61.3 -47.4 62.7 59.4 38.8 74 81 A L H <>S+ 0 0 0 -4,-3.0 5,-2.4 2,-0.2 -2,-0.2 0.874 117.1 46.2 -71.1 -38.2 60.2 61.5 40.8 75 82 A L H ><5S+ 0 0 30 -4,-2.7 3,-1.8 -5,-0.2 -2,-0.2 0.938 112.0 50.2 -70.1 -45.7 57.0 59.8 39.5 76 83 A T H 3<5S+ 0 0 11 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.849 112.7 47.8 -61.1 -33.6 58.4 56.3 39.9 77 84 A N T 3<5S- 0 0 7 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.350 110.8-126.0 -88.4 6.2 59.3 57.2 43.5 78 85 A G T <>5 + 0 0 12 -3,-1.8 4,-2.1 1,-0.1 -3,-0.2 0.769 56.2 151.0 55.3 32.6 55.9 58.7 44.0 79 86 A V H >< + 0 0 0 -5,-2.4 4,-1.9 2,-0.2 5,-0.2 0.910 65.3 50.6 -61.4 -48.6 57.3 62.0 45.3 80 87 A P H > S+ 0 0 24 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.947 114.7 44.2 -57.3 -47.7 54.4 64.3 44.2 81 88 A E H >> S+ 0 0 107 1,-0.2 4,-1.5 2,-0.2 3,-0.6 0.883 111.0 52.1 -65.3 -41.1 51.8 62.1 45.8 82 89 A R H 3X S+ 0 0 35 -4,-2.1 4,-3.0 1,-0.2 -1,-0.2 0.832 103.0 60.9 -66.1 -29.0 53.7 61.6 49.0 83 90 A A H 3X S+ 0 0 2 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.822 101.5 53.7 -65.8 -29.5 54.1 65.4 49.3 84 91 A Q H < S+ 0 0 49 -4,-2.2 3,-1.5 1,-0.2 -1,-0.2 0.932 109.9 50.1 -63.4 -43.6 51.4 68.2 53.5 88 95 A A H 3< S+ 0 0 63 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.725 108.6 54.5 -66.3 -22.2 48.2 66.8 55.0 89 96 A Q T 3< S+ 0 0 109 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.344 80.9 116.9 -95.3 6.0 50.1 65.6 58.0 90 97 A Q S < S- 0 0 9 -3,-1.5 212,-0.1 -4,-0.2 -3,-0.0 -0.379 77.4 -98.9 -71.1 151.5 51.6 68.9 58.9 91 98 A S > - 0 0 36 1,-0.1 4,-2.9 -2,-0.1 5,-0.3 -0.425 35.8-113.3 -67.4 148.8 50.7 70.4 62.3 92 99 A P H > S+ 0 0 98 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.897 114.9 46.7 -49.8 -47.8 47.9 73.1 61.9 93 100 A D H > S+ 0 0 134 1,-0.2 4,-1.0 2,-0.2 -3,-0.0 0.887 114.8 44.4 -66.6 -40.1 50.2 75.9 63.0 94 101 A F H > S+ 0 0 3 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.885 107.9 57.8 -74.1 -35.6 53.1 75.0 60.8 95 102 A R H X S+ 0 0 66 -4,-2.9 4,-2.4 1,-0.3 -1,-0.2 0.879 102.3 56.9 -59.4 -36.7 50.9 74.3 57.7 96 103 A A H X S+ 0 0 42 -4,-1.5 4,-2.1 -5,-0.3 -1,-0.3 0.867 105.8 50.0 -61.9 -36.7 49.7 77.9 58.1 97 104 A N H X S+ 0 0 10 -4,-1.0 4,-2.1 -3,-0.4 -1,-0.2 0.887 109.7 50.8 -69.6 -37.5 53.3 79.0 57.8 98 105 A L H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.884 111.1 48.3 -66.8 -38.1 53.8 76.9 54.7 99 106 A D H X S+ 0 0 60 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.910 110.2 51.1 -68.0 -42.0 50.7 78.3 53.1 100 107 A A H X S+ 0 0 2 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.896 108.2 52.7 -61.5 -41.5 51.8 81.9 53.9 101 108 A F H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.955 111.9 45.2 -58.0 -51.1 55.2 81.3 52.3 102 109 A A H X S+ 0 0 3 -4,-1.9 4,-2.2 1,-0.2 24,-0.3 0.890 110.5 54.4 -59.6 -41.9 53.5 80.0 49.1 103 110 A A H X S+ 0 0 34 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.852 104.1 56.3 -62.0 -34.8 51.1 83.0 49.2 104 111 A G H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.923 107.2 48.1 -63.5 -42.5 54.1 85.3 49.4 105 112 A I H X S+ 0 0 4 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.919 113.5 46.6 -65.1 -43.0 55.6 83.8 46.2 106 113 A N H X S+ 0 0 40 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.927 110.8 53.6 -64.3 -44.0 52.3 84.1 44.3 107 114 A A H X S+ 0 0 9 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.939 108.4 48.1 -55.8 -51.9 51.8 87.7 45.6 108 115 A Y H X S+ 0 0 16 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.932 113.8 47.5 -55.4 -48.1 55.1 88.8 44.3 109 116 A A H < S+ 0 0 13 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.867 112.7 49.5 -61.3 -39.1 54.5 87.2 40.9 110 117 A Q H < S+ 0 0 166 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.899 114.9 42.7 -69.1 -40.9 51.0 88.7 40.7 111 118 A Q H < S+ 0 0 114 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.797 126.8 31.7 -76.7 -27.9 52.2 92.2 41.6 112 119 A N >< + 0 0 53 -4,-2.3 3,-1.9 -5,-0.3 4,-0.5 -0.497 68.0 159.3-128.9 64.3 55.3 92.1 39.3 113 120 A P G > S+ 0 0 78 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 0.816 72.7 58.9 -55.3 -35.1 54.3 89.8 36.4 114 121 A D G 3 S+ 0 0 140 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.0 0.538 96.3 63.7 -75.9 -4.8 57.0 91.1 34.1 115 122 A D G < S+ 0 0 78 -3,-1.9 2,-0.5 -6,-0.2 -1,-0.2 0.623 87.1 81.9 -91.0 -15.4 59.7 90.1 36.5 116 123 A I S < S- 0 0 4 -3,-1.0 5,-0.1 -4,-0.5 -74,-0.0 -0.792 91.9-111.2 -93.1 129.9 58.9 86.4 36.2 117 124 A S >> - 0 0 29 -2,-0.5 3,-1.7 1,-0.1 4,-0.7 -0.355 24.3-124.7 -60.6 135.1 60.4 84.7 33.1 118 125 A P H >> S+ 0 0 88 0, 0.0 3,-1.2 0, 0.0 4,-0.5 0.856 106.0 55.5 -46.7 -50.6 57.7 83.7 30.5 119 126 A E H 34 S+ 0 0 99 1,-0.3 -2,-0.1 2,-0.1 3,-0.0 0.623 111.3 45.8 -65.1 -11.4 58.6 80.0 30.3 120 127 A V H X4 S+ 0 0 0 -3,-1.7 3,-1.4 1,-0.1 4,-0.4 0.494 87.2 86.2-109.7 -5.4 58.2 79.6 34.1 121 128 A R H X< S+ 0 0 100 -3,-1.2 3,-1.5 -4,-0.7 -2,-0.1 0.823 75.1 72.2 -64.1 -32.1 54.9 81.5 34.5 122 129 A Q T 3< S+ 0 0 80 -4,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.648 86.6 67.3 -58.7 -15.8 52.8 78.4 33.7 123 130 A V T < S+ 0 0 0 -3,-1.4 -1,-0.3 -61,-0.0 -2,-0.2 0.821 83.0 135.2 -75.4 -32.2 53.9 77.1 37.1 124 131 A L < + 0 0 46 -3,-1.5 2,-0.1 -4,-0.4 3,-0.0 -0.341 40.9 50.4 -64.5 144.7 51.8 79.7 39.0 125 132 A P S S- 0 0 98 0, 0.0 2,-0.2 0, 0.0 -22,-0.1 0.526 73.1-168.9 -88.4 154.7 50.1 79.5 41.3 126 133 A V - 0 0 7 -24,-0.3 2,-0.3 -2,-0.1 -20,-0.1 -0.562 5.1-161.5 -96.7 165.2 52.2 77.6 43.8 127 134 A S > - 0 0 53 -2,-0.2 4,-1.3 1,-0.0 3,-0.3 -0.845 37.5 -93.6-139.8 176.3 50.9 76.0 47.0 128 135 A G H > S+ 0 0 1 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 0.808 122.5 58.6 -62.1 -30.2 52.1 74.7 50.4 129 136 A A H > S+ 0 0 6 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.882 100.8 55.4 -66.9 -38.2 52.2 71.2 48.9 130 137 A D H > S+ 0 0 13 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.881 106.9 51.7 -60.2 -38.1 54.7 72.4 46.2 131 138 A V H X S+ 0 0 0 -4,-1.3 4,-1.9 2,-0.2 -1,-0.2 0.922 111.3 45.6 -64.3 -45.7 56.9 73.6 49.1 132 139 A V H X S+ 0 0 5 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.906 111.6 53.6 -64.3 -41.4 56.7 70.2 50.8 133 140 A A H X S+ 0 0 3 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.912 108.5 48.1 -60.7 -46.2 57.4 68.4 47.6 134 141 A H H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.911 112.2 48.7 -63.1 -42.5 60.5 70.4 46.8 135 142 A A H X S+ 0 0 5 -4,-1.9 4,-2.4 1,-0.2 5,-0.3 0.890 112.8 49.2 -63.5 -38.7 61.9 69.8 50.3 136 143 A H H X>S+ 0 0 2 -4,-2.3 4,-1.5 2,-0.2 5,-1.0 0.893 111.9 48.0 -67.6 -41.6 61.1 66.1 50.0 137 144 A R H X5S+ 0 0 10 -4,-2.6 4,-1.0 3,-0.2 6,-0.2 0.952 113.9 47.0 -63.7 -49.6 62.8 65.9 46.6 138 145 A L H <>S+ 0 0 0 -4,-2.7 5,-2.3 -5,-0.2 4,-0.4 0.932 120.6 35.6 -59.0 -51.0 65.9 67.7 47.8 139 146 A M H <>S+ 0 0 2 -4,-2.4 5,-1.6 -5,-0.2 3,-0.4 0.992 131.0 23.6 -68.3 -64.7 66.4 65.7 51.0 140 147 A N H <>S+ 0 0 6 -4,-1.5 5,-2.2 -5,-0.3 -3,-0.2 0.859 129.8 37.2 -75.2 -39.0 65.4 62.2 50.1 141 148 A F T <> - 0 0 25 -2,-0.6 4,-1.2 -3,-0.2 3,-0.5 -0.690 30.2-126.7 -92.7 147.2 70.3 60.3 43.9 147 154 A P H 3> S+ 0 0 25 0, 0.0 4,-3.2 0, 0.0 5,-0.3 0.853 106.6 61.3 -60.1 -35.1 69.2 59.0 40.5 148 155 A G H 3> S+ 0 0 23 1,-0.2 4,-0.6 2,-0.2 5,-0.4 0.881 102.3 51.1 -59.5 -38.8 72.8 58.6 39.3 149 156 A R H <4 S+ 0 0 136 -3,-0.5 -1,-0.2 2,-0.2 83,-0.0 0.838 119.5 35.9 -67.9 -34.9 73.5 56.1 42.0 150 157 A T H < S+ 0 0 2 -4,-1.2 -2,-0.2 -3,-0.2 -1,-0.1 0.937 117.8 47.2 -83.9 -53.7 70.4 54.0 41.2 151 158 A L H < S- 0 0 34 -4,-3.2 135,-0.5 -5,-0.1 -3,-0.2 0.591 106.5-129.1 -64.5 -9.2 70.3 54.3 37.4 152 159 A G < 0 0 42 -4,-0.6 -3,-0.2 -5,-0.3 -4,-0.1 0.580 360.0 360.0 72.0 9.4 74.0 53.5 37.5 153 160 A E 0 0 172 -5,-0.4 -4,-0.1 -6,-0.3 -5,-0.1 0.990 360.0 360.0 -73.0 360.0 74.9 56.5 35.4 154 !* 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 0.0 155 1 B S 0 0 8 0, 0.0 2,-0.3 0, 0.0 68,-0.1 0.000 360.0 360.0 360.0 141.3 82.1 72.0 53.7 156 2 B N E -J 175 0B 0 19,-2.5 19,-0.9 241,-0.1 2,-0.3 -0.798 360.0-176.4-116.8 160.4 83.8 73.0 57.0 157 3 B S E +J 174 0B 0 -2,-0.3 239,-1.4 239,-0.2 2,-0.3 -0.888 3.0 177.2-161.0 126.9 82.4 73.5 60.4 158 4 B W E +JK 173 395B 0 15,-0.7 15,-2.5 -2,-0.3 2,-0.4 -0.980 6.6 179.7-132.1 145.5 83.9 74.7 63.7 159 5 B A E -JK 172 394B 0 235,-1.5 235,-2.1 -2,-0.3 2,-0.4 -0.966 13.4-163.0-144.1 123.4 82.4 75.3 67.1 160 6 B V E -JK 171 393B 0 11,-2.5 11,-1.5 -2,-0.4 233,-0.2 -0.949 13.7-132.0-116.9 131.6 84.6 76.5 69.9 161 7 B A > - 0 0 15 231,-2.9 3,-1.7 -2,-0.4 4,-0.2 -0.360 28.3-108.5 -75.1 157.9 83.8 76.4 73.6 162 8 B P G > S+ 0 0 35 0, 0.0 3,-2.4 0, 0.0 6,-0.4 0.872 114.2 64.9 -53.6 -43.1 84.3 79.4 75.9 163 9 B G G 3 S+ 0 0 78 1,-0.3 278,-0.2 177,-0.2 7,-0.0 0.675 102.1 50.5 -57.7 -16.0 87.3 77.9 77.7 164 10 B K G < S+ 0 0 21 -3,-1.7 278,-2.2 228,-0.2 -1,-0.3 0.416 101.2 77.3-102.8 -0.1 89.2 78.0 74.5 165 11 B T B < S-o 442 0C 13 -3,-2.4 276,-0.2 276,-0.3 278,-0.2 -0.703 78.0-127.0-109.3 162.8 88.5 81.6 73.7 166 12 B A S S+ 0 0 47 276,-2.8 277,-0.1 -2,-0.2 -1,-0.1 0.909 108.2 35.3 -73.0 -43.9 90.0 84.8 75.0 167 13 B N S S- 0 0 106 275,-0.5 -1,-0.2 2,-0.2 -4,-0.1 0.519 110.5-111.9 -90.8 -6.8 86.7 86.5 76.0 168 14 B G S S+ 0 0 36 -6,-0.4 2,-0.4 1,-0.3 -5,-0.1 0.694 73.9 124.2 86.6 18.9 84.8 83.4 77.1 169 15 B N - 0 0 41 -7,-0.2 -1,-0.3 -8,-0.1 -2,-0.2 -0.888 63.0-109.5-114.9 145.9 82.2 83.3 74.3 170 16 B A - 0 0 1 447,-0.4 447,-3.0 -2,-0.4 2,-0.4 -0.361 29.4-150.0 -70.2 148.7 81.5 80.4 71.9 171 17 B L E -JL 160 616B 1 -11,-1.5 -11,-2.5 445,-0.2 2,-0.4 -0.941 11.0-168.9-120.9 143.8 82.5 80.7 68.3 172 18 B L E -JL 159 615B 0 443,-2.1 443,-2.5 -2,-0.4 2,-0.5 -0.996 8.2-157.6-137.2 140.3 80.8 79.1 65.3 173 19 B L E -JL 158 614B 0 -15,-2.5 -15,-0.7 -2,-0.4 2,-0.6 -0.970 1.5-167.0-120.7 123.0 81.7 78.7 61.6 174 20 B Q E +JL 157 613B 0 439,-3.1 439,-2.3 -2,-0.5 -17,-0.1 -0.946 25.0 155.0-105.0 119.9 79.1 78.1 58.9 175 21 B N E +J 156 0B 0 -19,-0.9 -19,-2.5 -2,-0.6 2,-0.2 -0.338 12.5 175.7-149.3 60.7 81.1 77.1 55.8 176 22 B P - 0 0 0 0, 0.0 434,-0.8 0, 0.0 2,-0.5 -0.468 17.1-151.7 -72.6 138.6 79.1 75.0 53.3 177 23 B H E +P 609 0D 6 -2,-0.2 2,-0.3 432,-0.1 432,-0.2 -0.955 33.4 143.8-111.2 122.1 80.9 74.1 50.0 178 24 B L E -P 608 0D 18 430,-1.2 430,-1.1 -2,-0.5 7,-0.0 -0.958 53.3 -64.0-152.1 167.3 78.5 73.5 47.1 179 25 B S E -P 607 0D 19 -2,-0.3 428,-0.3 428,-0.2 427,-0.1 -0.223 31.7-147.7 -56.7 140.7 78.2 74.1 43.3 180 26 B W S S+ 0 0 15 426,-2.2 -1,-0.1 1,-0.1 427,-0.1 0.495 95.3 35.9 -87.2 -5.4 78.2 77.7 42.2 181 27 B T S S+ 0 0 108 425,-0.5 2,-0.4 5,-0.0 -1,-0.1 0.669 82.5 102.8-120.8 -25.1 75.9 76.9 39.2 182 28 B T > - 0 0 40 1,-0.1 3,-1.5 3,-0.1 4,-0.3 -0.497 62.3-144.9 -67.3 120.1 73.4 74.2 40.3 183 29 B D G > S+ 0 0 34 -2,-0.4 3,-1.6 1,-0.3 22,-0.3 0.883 94.6 49.6 -52.8 -50.1 70.1 76.0 40.9 184 30 B Y G 3 S+ 0 0 47 1,-0.3 -1,-0.3 20,-0.1 -2,-0.1 0.529 108.6 56.1 -72.0 -2.4 68.7 73.8 43.8 185 31 B F G < S+ 0 0 38 -3,-1.5 2,-0.3 19,-0.1 -1,-0.3 0.366 79.7 120.7-105.6 0.3 72.1 74.2 45.6 186 32 B T < - 0 0 0 -3,-1.6 19,-2.1 -4,-0.3 2,-0.3 -0.490 55.5-141.4 -70.9 129.0 72.0 78.0 45.5 187 33 B Y E - 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