==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-OCT-12 4HSR . COMPND 2 MOLECULE: GLUTARYL-7-AMINOCEPHALOSPORANIC ACID ACYLASE ALPH . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS; . AUTHOR A.VRIELINK,E.GOLDEN,R.PATTERSON,W.J.TIE,A.ANANDAN,G.FLEMATTI . 751 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24999.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 493 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.7 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 . 40 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 2 1 3 0 0 1 4 1 1 2 1 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 0 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 . 4 6 3 4 2 2 3 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 3 2 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 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 14 A A 0 0 128 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -5.5 25.6 75.4 150.7 2 15 A A + 0 0 48 2,-0.1 122,-0.2 119,-0.1 711,-0.1 0.307 360.0 79.8 -88.3 3.3 27.0 73.4 147.8 3 16 A L S S- 0 0 65 120,-0.1 47,-0.1 710,-0.1 119,-0.1 -0.844 85.5-115.5-120.4 142.4 23.3 73.3 146.9 4 17 A P - 0 0 11 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.381 45.6 -93.8 -71.2 152.4 20.9 75.8 145.3 5 18 A P - 0 0 63 0, 0.0 115,-0.0 0, 0.0 742,-0.0 -0.525 38.6-178.3 -73.4 126.8 18.0 77.1 147.4 6 19 A L + 0 0 50 -2,-0.3 2,-0.2 -3,-0.1 17,-0.1 0.359 61.5 57.4-106.1 3.8 14.8 74.9 146.9 7 20 A S S S+ 0 0 76 738,-0.1 740,-0.2 2,-0.1 2,-0.1 -0.518 84.4 33.1-120.0-171.8 12.5 76.9 149.3 8 21 A G E S-a 747 0A 46 738,-0.6 740,-2.8 -2,-0.2 2,-0.3 -0.374 97.3 -49.7 62.2-142.0 11.2 80.5 149.5 9 22 A S E -a 748 0A 78 738,-0.2 740,-0.2 -2,-0.1 -2,-0.1 -0.964 45.5-172.0-134.0 148.6 10.7 82.6 146.4 10 23 A L E -a 749 0A 27 738,-2.0 740,-2.5 -2,-0.3 2,-0.2 -0.992 23.8-119.9-147.2 136.9 12.9 83.3 143.5 11 24 A P E -a 750 0A 72 0, 0.0 741,-0.1 0, 0.0 738,-0.0 -0.505 20.2-170.8 -82.6 141.9 12.3 85.8 140.6 12 25 A I E > -a 751 0A 0 738,-3.1 3,-1.9 -2,-0.2 740,-0.7 -0.908 21.8-133.7-131.7 112.5 12.1 84.8 137.0 13 26 A P T 3 S+ 0 0 86 0, 0.0 101,-0.1 0, 0.0 3,-0.1 -0.326 93.4 28.1 -53.6 129.1 12.1 87.6 134.4 14 27 A G T 3 S+ 0 0 47 1,-0.3 2,-0.1 2,-0.0 27,-0.1 0.285 82.9 131.8 101.9 -17.0 9.4 87.0 131.9 15 28 A L < - 0 0 10 -3,-1.9 -1,-0.3 735,-0.2 737,-0.2 -0.486 41.1-160.3 -63.0 138.7 6.9 85.0 134.2 16 29 A S S S+ 0 0 104 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.746 73.6 2.7 -87.8 -28.9 3.3 86.2 133.9 17 30 A A S S- 0 0 34 18,-0.1 -1,-0.2 733,-0.0 17,-0.1 -0.916 92.8 -71.7-149.2 169.8 2.2 84.6 137.2 18 31 A S - 0 0 56 -2,-0.3 16,-0.4 732,-0.1 2,-0.4 -0.275 37.2-155.6 -62.9 151.0 3.6 82.7 140.1 19 32 A V E -B 749 0A 0 730,-2.3 730,-2.9 14,-0.1 2,-0.4 -0.989 7.7-145.6-127.3 136.4 4.6 79.0 139.6 20 33 A R E -BC 748 32A 103 12,-2.5 12,-3.0 -2,-0.4 2,-0.5 -0.903 10.7-165.8-103.9 132.6 4.6 76.7 142.6 21 34 A V E -BC 747 31A 0 726,-2.6 726,-1.8 -2,-0.4 2,-0.5 -0.951 5.2-174.4-123.2 111.5 7.3 73.9 142.8 22 35 A R E -BC 746 30A 35 8,-2.7 8,-2.7 -2,-0.5 2,-0.6 -0.886 8.8-157.9-106.1 126.4 6.8 71.1 145.3 23 36 A R E -BC 745 29A 6 722,-2.6 721,-3.6 -2,-0.5 722,-1.3 -0.925 16.7-146.9-105.0 128.4 9.4 68.5 145.8 24 37 A D > - 0 0 5 4,-2.1 3,-2.5 -2,-0.6 719,-0.1 0.009 40.3 -70.1 -80.4-166.0 8.3 65.3 147.3 25 38 A A T 3 S+ 0 0 55 1,-0.3 -1,-0.1 2,-0.1 718,-0.1 0.724 135.7 44.0 -60.6 -26.7 9.8 62.7 149.6 26 39 A W T 3 S- 0 0 73 2,-0.1 682,-0.6 681,-0.0 -1,-0.3 0.244 120.4-105.3-100.3 9.3 12.2 61.6 146.8 27 40 A G < + 0 0 6 -3,-2.5 -2,-0.1 1,-0.2 689,-0.1 0.594 68.3 151.8 80.4 10.5 13.0 65.1 145.6 28 41 A I - 0 0 0 1,-0.1 -4,-2.1 224,-0.0 2,-0.4 -0.589 42.9-127.9 -81.9 133.4 10.8 64.9 142.5 29 42 A P E -C 23 0A 1 0, 0.0 224,-1.8 0, 0.0 2,-0.6 -0.664 18.3-166.9 -91.7 132.0 9.5 68.3 141.4 30 43 A H E -Cd 22 253A 0 -8,-2.7 -8,-2.7 -2,-0.4 2,-0.5 -0.982 16.8-161.7-113.1 111.4 5.8 68.8 140.9 31 44 A I E -Cd 21 254A 0 222,-3.5 224,-2.6 -2,-0.6 2,-0.5 -0.855 9.1-169.6-109.8 125.9 5.5 72.1 139.0 32 45 A K E +Cd 20 255A 87 -12,-3.0 -12,-2.5 -2,-0.5 2,-0.2 -0.943 16.0 161.4-121.3 110.3 2.2 74.0 138.9 33 46 A A - 0 0 12 222,-2.6 -14,-0.1 -2,-0.5 -15,-0.1 -0.760 36.7-138.1-114.0 165.7 1.9 77.0 136.6 34 47 A S S S+ 0 0 68 -16,-0.4 223,-3.3 -2,-0.2 224,-0.3 0.893 85.5 37.7 -82.9 -75.0 -1.1 79.0 135.0 35 48 A G S > S- 0 0 23 221,-0.2 4,-2.1 222,-0.1 -1,-0.1 -0.345 79.9-121.5 -77.7 159.2 0.1 79.6 131.5 36 49 A E H > S+ 0 0 56 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.897 112.7 53.5 -63.1 -45.3 2.0 77.2 129.2 37 50 A A H > S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.907 109.6 49.5 -59.3 -43.5 4.9 79.7 128.7 38 51 A D H > S+ 0 0 4 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.897 108.5 55.2 -58.3 -42.0 5.2 80.0 132.6 39 52 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.949 111.4 42.0 -56.6 -51.7 5.2 76.2 132.7 40 53 A Y H X S+ 0 0 2 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.847 113.3 53.0 -64.0 -38.2 8.1 75.9 130.3 41 54 A R H X S+ 0 0 42 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.940 111.1 46.7 -61.0 -43.8 10.0 78.7 131.9 42 55 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.908 109.6 54.4 -69.5 -36.4 9.6 77.0 135.3 43 56 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.922 107.7 49.6 -64.8 -44.1 10.7 73.6 133.8 44 57 A G H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.942 114.0 47.5 -52.5 -47.7 14.0 75.3 132.4 45 58 A F H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.930 114.9 42.6 -63.3 -45.5 14.6 76.7 135.9 46 59 A V H X S+ 0 0 0 -4,-2.8 4,-1.6 2,-0.2 5,-0.2 0.865 109.7 57.0 -76.5 -39.3 13.9 73.5 137.8 47 60 A H H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 3,-0.4 0.948 110.6 46.2 -46.2 -55.5 15.9 71.3 135.4 48 61 A S H X S+ 0 0 0 -4,-2.0 4,-1.4 -5,-0.3 -2,-0.2 0.872 104.3 59.9 -65.0 -39.0 18.8 73.6 136.0 49 62 A Q H < S+ 0 0 1 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.896 122.5 24.0 -54.3 -38.2 18.4 73.6 139.8 50 63 A D H < S+ 0 0 12 -4,-1.6 660,-2.0 -3,-0.4 -2,-0.2 0.744 139.0 22.1 -94.6 -28.9 18.9 69.8 139.9 51 64 A R H X + 0 0 5 -4,-2.6 4,-2.8 -5,-0.2 5,-0.2 -0.008 68.5 130.5-137.2 19.2 20.9 69.1 136.7 52 65 A L H X S+ 0 0 3 -4,-1.4 4,-2.6 1,-0.2 5,-0.3 0.914 81.3 49.6 -49.0 -42.4 22.7 72.2 135.4 53 66 A F H > S+ 0 0 6 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.968 111.7 47.8 -70.0 -45.7 26.0 70.2 135.1 54 67 A Q H > S+ 0 0 12 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.922 111.8 50.9 -49.2 -52.6 24.3 67.4 133.1 55 68 A M H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.913 114.9 40.9 -58.4 -44.3 22.6 69.9 130.8 56 69 A E H X S+ 0 0 0 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.906 114.7 51.3 -80.0 -34.1 25.7 71.8 130.0 57 70 A L H X S+ 0 0 6 -4,-3.5 4,-2.1 -5,-0.3 -1,-0.2 0.910 111.7 47.9 -61.2 -40.6 27.8 68.8 129.7 58 71 A T H X S+ 0 0 22 -4,-3.0 4,-1.6 -5,-0.3 -2,-0.2 0.909 112.3 48.9 -67.6 -41.0 25.3 67.2 127.3 59 72 A R H X S+ 0 0 8 -4,-2.5 4,-2.2 -5,-0.2 -2,-0.2 0.918 109.5 52.5 -60.4 -44.2 25.1 70.4 125.3 60 73 A R H <>S+ 0 0 13 -4,-2.8 5,-3.9 1,-0.2 6,-0.7 0.894 109.2 50.2 -61.1 -35.7 28.9 70.6 125.1 61 74 A K H ><5S+ 0 0 35 -4,-2.1 3,-0.5 4,-0.2 -1,-0.2 0.831 110.3 50.4 -70.0 -31.4 29.0 67.1 123.8 62 75 A A H 3<5S+ 0 0 0 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.841 115.0 42.7 -71.7 -33.5 26.4 68.0 121.3 63 76 A L T 3<5S- 0 0 23 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.279 115.5-107.8-102.7 13.2 28.4 71.0 120.1 64 77 A G T < 5S+ 0 0 1 -3,-0.5 -3,-0.2 -4,-0.3 -4,-0.1 0.879 90.9 109.5 68.9 35.8 31.8 69.4 120.1 65 78 A R > < + 0 0 64 -5,-3.9 3,-0.6 -6,-0.2 4,-0.2 0.164 38.2 100.6-127.3 20.8 33.0 71.3 123.2 66 79 A A T >> S+ 0 0 1 -6,-0.7 4,-3.0 1,-0.2 3,-2.1 0.808 71.5 67.1 -81.2 -26.4 33.1 68.5 125.7 67 80 A A H 3> S+ 0 0 0 7,-0.3 259,-2.8 1,-0.3 4,-2.0 0.754 87.4 70.1 -67.3 -21.8 36.9 68.0 125.4 68 81 A E H <4 S+ 0 0 51 -3,-0.6 -1,-0.3 257,-0.3 -2,-0.2 0.761 116.1 24.0 -62.5 -23.9 37.2 71.5 126.9 69 82 A W H <4 S+ 0 0 8 -3,-2.1 -2,-0.2 -4,-0.2 -1,-0.2 0.748 133.1 36.2-104.3 -36.0 35.9 69.8 130.1 70 83 A L H >< S- 0 0 40 -4,-3.0 3,-0.5 1,-0.3 -3,-0.2 0.497 94.7-142.8-103.7 -10.2 36.9 66.2 129.7 71 84 A G G >< - 0 0 7 -4,-2.0 3,-2.6 -5,-0.3 -1,-0.3 -0.293 57.2 -17.9 77.8-160.0 40.3 66.4 127.9 72 85 A A G >> S+ 0 0 60 254,-0.5 3,-1.6 1,-0.3 4,-0.5 0.681 121.6 70.1 -64.6 -27.7 41.6 64.2 125.2 73 86 A E G <4 S+ 0 0 174 -3,-0.5 -1,-0.3 1,-0.3 4,-0.2 0.720 104.3 43.9 -64.8 -21.6 39.3 61.3 125.7 74 87 A A G <> S+ 0 0 10 -3,-2.6 4,-2.2 1,-0.1 -7,-0.3 0.476 89.0 95.7 -96.4 0.9 36.4 63.4 124.3 75 88 A A H <> S+ 0 0 0 -3,-1.6 4,-2.5 -4,-0.3 5,-0.2 0.903 84.1 44.2 -59.7 -49.5 38.4 64.8 121.4 76 89 A E H X S+ 0 0 102 -4,-0.5 4,-2.1 1,-0.2 506,-0.3 0.842 113.1 51.9 -66.9 -36.2 37.3 62.3 118.6 77 90 A A H > S+ 0 0 39 -4,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.899 110.4 49.8 -65.7 -42.3 33.6 62.5 119.7 78 91 A D H X S+ 0 0 2 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.936 109.6 51.1 -60.6 -48.5 33.8 66.3 119.5 79 92 A I H X S+ 0 0 11 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.945 108.6 52.8 -55.3 -41.8 35.3 66.1 116.0 80 93 A L H X S+ 0 0 12 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.933 108.4 47.0 -63.2 -45.8 32.6 63.8 114.9 81 94 A V H X>S+ 0 0 3 -4,-2.1 5,-1.9 1,-0.2 4,-0.8 0.793 110.5 53.7 -71.6 -27.7 29.6 66.0 115.9 82 95 A R H ><5S+ 0 0 52 -4,-1.8 3,-0.9 -5,-0.2 -1,-0.2 0.925 109.3 48.3 -62.6 -47.0 31.3 68.9 114.3 83 96 A R H 3<5S+ 0 0 71 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.840 107.8 56.4 -62.8 -32.2 31.6 67.0 111.1 84 97 A L H 3<5S- 0 0 12 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.711 111.2-124.0 -75.1 -18.6 27.9 66.0 111.4 85 98 A G T S+ 0 0 88 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.906 113.6 50.9 -61.3 -42.0 24.7 73.5 115.1 88 101 A K H > S+ 0 0 144 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.925 114.1 42.0 -63.3 -46.6 23.7 73.8 111.5 89 102 A V H X S+ 0 0 13 -4,-2.8 4,-2.6 2,-0.2 276,-0.3 0.852 114.4 51.7 -74.9 -30.2 20.9 71.2 111.6 90 103 A C H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.3 -2,-0.2 0.906 113.0 44.8 -71.6 -38.9 19.6 72.4 115.0 91 104 A R H X S+ 0 0 96 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.885 114.0 50.5 -64.6 -39.2 19.4 76.0 113.8 92 105 A R H X S+ 0 0 67 -4,-1.8 4,-1.9 -5,-0.2 -2,-0.2 0.951 111.6 47.4 -62.9 -51.6 17.7 74.8 110.6 93 106 A D H X S+ 0 0 2 -4,-2.6 4,-0.6 1,-0.2 3,-0.2 0.941 111.4 51.5 -54.9 -47.7 15.2 72.7 112.6 94 107 A F H >< S+ 0 0 15 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.915 106.9 51.9 -61.7 -49.7 14.5 75.6 114.9 95 108 A E H 3< S+ 0 0 135 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.893 110.1 50.2 -53.1 -39.2 13.8 78.1 112.0 96 109 A A H 3< S+ 0 0 49 -4,-1.9 -1,-0.2 -3,-0.2 -2,-0.2 0.560 89.1 110.3 -75.1 -9.2 11.3 75.7 110.4 97 110 A L S << S- 0 0 6 -3,-1.5 269,-0.0 -4,-0.6 270,-0.0 -0.261 73.7-108.2 -72.9 153.0 9.4 75.1 113.7 98 111 A G > - 0 0 26 268,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.296 37.3 -99.9 -71.7 169.2 5.8 76.4 114.2 99 112 A V H > S+ 0 0 86 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.837 119.6 54.9 -63.9 -33.5 5.2 79.3 116.6 100 113 A E H > S+ 0 0 102 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.915 111.2 45.6 -67.5 -42.3 4.1 77.2 119.6 101 114 A A H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.942 113.1 49.9 -68.5 -40.8 7.3 75.1 119.5 102 115 A K H X S+ 0 0 31 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.919 112.5 48.2 -60.9 -42.5 9.5 78.2 119.1 103 116 A D H X S+ 0 0 80 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.898 109.4 51.1 -68.8 -41.2 7.7 79.7 122.0 104 117 A M H X S+ 0 0 3 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.951 112.9 46.7 -54.9 -50.4 8.1 76.7 124.2 105 118 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.880 114.1 47.7 -61.6 -39.1 11.8 76.6 123.4 106 119 A R H X S+ 0 0 106 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.895 113.9 45.4 -68.3 -45.8 12.2 80.3 124.1 107 120 A A H X S+ 0 0 3 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.919 111.6 56.0 -57.9 -45.3 10.3 80.2 127.4 108 121 A Y H X S+ 0 0 0 -4,-2.7 4,-2.0 -5,-0.3 3,-0.3 0.966 111.3 40.1 -58.5 -52.7 12.3 77.0 128.3 109 122 A V H X S+ 0 0 6 -4,-2.3 4,-3.3 1,-0.2 27,-0.3 0.765 107.3 61.6 -73.5 -23.6 15.7 78.6 127.9 110 123 A A H X S+ 0 0 30 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.878 107.4 48.3 -64.3 -34.6 14.6 81.9 129.5 111 124 A G H X S+ 0 0 0 -4,-2.1 4,-2.0 -3,-0.3 -2,-0.2 0.940 112.4 47.1 -65.8 -43.4 14.0 79.7 132.6 112 125 A V H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 3,-0.2 0.972 114.7 46.0 -59.6 -51.9 17.4 78.1 132.2 113 126 A N H X S+ 0 0 48 -4,-3.3 4,-1.5 1,-0.3 -1,-0.2 0.869 108.8 56.9 -60.7 -35.2 19.1 81.6 131.8 114 127 A A H < S+ 0 0 10 -4,-2.2 4,-0.4 1,-0.2 3,-0.3 0.925 104.8 51.2 -62.9 -39.6 17.1 82.8 134.8 115 128 A F H ><>S+ 0 0 11 -4,-2.0 3,-1.5 1,-0.2 5,-0.6 0.907 107.6 53.0 -60.8 -41.4 18.6 80.1 136.9 116 129 A L H 3<5S+ 0 0 46 -4,-1.7 3,-0.3 1,-0.3 -1,-0.2 0.776 113.0 44.0 -65.5 -28.8 22.1 81.1 135.7 117 130 A A T 3<5S+ 0 0 88 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.370 91.7 89.4 -90.2 1.2 21.3 84.7 136.8 118 131 A S T < 5S- 0 0 40 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.1 0.577 94.5-122.5 -84.1 -14.7 19.7 83.6 140.2 119 132 A G T 5 + 0 0 70 -3,-0.3 -3,-0.1 -4,-0.3 -2,-0.1 0.670 53.4 157.6 76.4 18.3 22.9 83.7 142.1 120 133 A A < - 0 0 19 -5,-0.6 -1,-0.2 1,-0.1 2,-0.0 -0.366 54.0 -97.5 -54.2 147.1 22.8 80.0 143.2 121 134 A P - 0 0 55 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.422 49.1-104.3 -61.3 153.7 26.1 78.6 144.2 122 135 A L - 0 0 75 1,-0.1 5,-0.1 -3,-0.1 10,-0.0 -0.434 40.7 -93.7 -79.8 152.9 27.6 76.7 141.2 123 136 A P >> - 0 0 6 0, 0.0 4,-1.4 0, 0.0 3,-1.2 -0.258 40.3-102.8 -61.3 164.0 27.5 72.8 141.3 124 137 A V H 3> S+ 0 0 35 1,-0.3 4,-3.0 -122,-0.2 5,-0.2 0.834 118.9 63.4 -61.5 -28.8 30.5 71.0 142.6 125 138 A E H 3> S+ 0 0 2 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.853 100.1 50.4 -64.7 -39.4 31.6 70.2 139.0 126 139 A Y H <>>S+ 0 0 2 -3,-1.2 5,-2.2 2,-0.2 4,-1.2 0.873 110.0 52.5 -66.6 -34.2 32.0 73.8 138.0 127 140 A G H ><5S+ 0 0 59 -4,-1.4 3,-0.8 1,-0.2 -2,-0.2 0.971 111.0 46.0 -63.1 -51.4 34.1 74.2 141.1 128 141 A L H 3<5S+ 0 0 31 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.891 118.4 41.8 -56.1 -43.5 36.4 71.3 140.2 129 142 A L H 3<5S- 0 0 11 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.563 103.3-126.7 -84.2 -10.4 36.7 72.5 136.6 130 143 A G T <<5 + 0 0 67 -4,-1.2 2,-0.2 -3,-0.8 -3,-0.2 0.844 63.1 145.7 64.2 39.8 37.2 76.1 137.4 131 144 A A < - 0 0 17 -5,-2.2 -1,-0.2 -6,-0.2 -2,-0.1 -0.656 44.9-149.6-116.8 163.6 34.3 76.8 135.0 132 145 A E - 0 0 145 -2,-0.2 2,-0.0 -3,-0.1 -5,-0.0 -0.985 34.0-105.3-126.4 136.5 31.4 79.2 134.7 133 146 A P - 0 0 30 0, 0.0 -80,-0.0 0, 0.0 -81,-0.0 -0.312 28.6-136.4 -72.4 148.3 28.2 78.3 133.0 134 147 A E - 0 0 63 1,-0.1 -18,-0.0 -2,-0.0 0, 0.0 -0.823 27.5-102.0 -98.6 144.4 27.4 79.6 129.5 135 148 A P - 0 0 92 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.012 35.3-115.8 -68.4 165.0 24.0 81.0 128.6 136 149 A W - 0 0 8 -27,-0.3 -23,-0.1 -26,-0.0 3,-0.0 -0.797 16.6-159.1-112.6 140.3 21.4 79.1 126.6 137 150 A E > - 0 0 84 -2,-0.4 3,-2.3 1,-0.1 4,-0.5 -0.874 33.8-111.7-109.6 150.9 19.8 79.7 123.2 138 151 A P T >> S+ 0 0 32 0, 0.0 3,-1.4 0, 0.0 4,-0.5 0.870 115.9 55.8 -49.1 -45.9 16.4 78.2 122.1 139 152 A W H 3> S+ 0 0 15 1,-0.3 4,-1.6 2,-0.2 3,-0.4 0.690 88.6 81.3 -64.3 -16.1 18.0 75.9 119.5 140 153 A H H <> S+ 0 0 12 -3,-2.3 4,-2.4 1,-0.2 -1,-0.3 0.847 84.2 58.7 -59.5 -34.5 20.3 74.4 122.2 141 154 A S H <> S+ 0 0 0 -3,-1.4 4,-3.1 -4,-0.5 -1,-0.2 0.889 102.9 52.7 -63.6 -36.5 17.5 72.1 123.4 142 155 A I H X S+ 0 0 1 -4,-0.5 4,-2.7 -3,-0.4 5,-0.2 0.939 109.0 49.8 -62.4 -42.6 17.3 70.6 119.9 143 156 A A H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.919 111.7 48.0 -63.2 -41.3 21.0 69.9 120.0 144 157 A V H X S+ 0 0 0 -4,-2.4 4,-1.8 124,-0.2 -2,-0.2 0.949 112.4 48.9 -64.7 -42.3 20.7 68.3 123.5 145 158 A M H X S+ 0 0 5 -4,-3.1 4,-1.0 1,-0.2 -1,-0.2 0.911 112.5 48.6 -61.3 -39.3 17.8 66.2 122.3 146 159 A R H X S+ 0 0 6 -4,-2.7 4,-0.6 1,-0.2 3,-0.3 0.874 107.4 55.4 -70.1 -38.8 19.8 65.1 119.2 147 160 A R H >< S+ 0 0 63 -4,-2.4 3,-0.9 -5,-0.2 -1,-0.2 0.892 99.5 61.6 -60.0 -40.1 22.8 64.2 121.3 148 161 A L H 3< S+ 0 0 11 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.893 116.8 28.4 -55.8 -40.5 20.7 61.9 123.4 149 162 A G H >< S+ 0 0 6 -4,-1.0 3,-2.1 -3,-0.3 -1,-0.2 0.310 87.2 156.0-105.0 10.4 19.8 59.6 120.4 150 163 A L T << S- 0 0 26 -3,-0.9 -3,-0.1 -4,-0.6 243,-0.0 -0.124 74.0 -20.2 -49.1 119.0 23.0 60.3 118.4 151 164 A L T 3 S+ 0 0 5 1,-0.2 5,-0.4 141,-0.1 -1,-0.3 0.656 89.6 161.6 57.1 21.4 23.9 57.4 115.9 152 165 A M < + 0 0 33 -3,-2.1 2,-0.4 3,-0.1 -1,-0.2 -0.581 46.2 9.9 -73.3 137.1 21.8 54.9 117.8 153 166 A G S > S+ 0 0 9 -2,-0.2 3,-0.8 1,-0.2 4,-0.4 -0.828 114.5 15.5 114.5-125.6 20.9 51.8 115.8 154 167 A S T >> S+ 0 0 5 136,-0.5 4,-1.7 -2,-0.4 3,-0.8 0.634 99.4 77.0 -71.0 -26.7 22.0 50.5 112.5 155 168 A V H 3> S+ 0 0 6 1,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.864 93.6 54.0 -58.8 -44.0 25.2 52.4 111.6 156 169 A W H <> S+ 0 0 46 -3,-0.8 4,-2.0 -5,-0.4 -1,-0.3 0.822 107.5 50.2 -55.5 -39.1 27.4 50.4 114.0 157 170 A F H <> S+ 0 0 8 -3,-0.8 4,-2.6 -4,-0.4 -1,-0.2 0.882 111.7 46.8 -70.7 -36.9 26.3 47.1 112.5 158 171 A K H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.909 113.4 49.1 -69.3 -44.5 27.1 48.2 108.9 159 172 A L H X S+ 0 0 3 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.930 112.5 50.1 -62.0 -38.7 30.4 49.6 110.0 160 173 A W H X S+ 0 0 2 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.902 108.9 48.0 -69.3 -43.8 31.1 46.3 111.8 161 174 A R H X S+ 0 0 0 -4,-2.6 4,-1.1 2,-0.2 -1,-0.2 0.895 111.2 52.8 -63.2 -36.1 30.3 44.0 108.9 162 175 A M H >< S+ 0 0 0 -4,-2.0 3,-1.0 1,-0.2 -2,-0.2 0.960 108.5 49.7 -64.1 -46.2 32.4 46.2 106.6 163 176 A L H 3< S+ 0 0 1 -4,-2.5 4,-0.3 1,-0.3 -1,-0.2 0.829 109.8 52.1 -59.9 -33.3 35.4 45.9 109.0 164 177 A A H >X>S+ 0 0 0 -4,-1.9 4,-2.9 -5,-0.2 3,-0.9 0.698 88.6 86.0 -71.6 -26.2 34.9 42.1 109.1 165 178 A L H S+ 0 0 15 2,-0.2 4,-2.5 3,-0.2 5,-0.2 0.911 124.9 54.0 -62.8 -51.7 31.9 38.0 102.8 171 184 A A H 4 S+ 0 0 66 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.946 118.6 36.9 -54.2 -51.6 29.9 34.8 103.6 172 185 A N H >4 S+ 0 0 29 -4,-0.5 3,-1.9 2,-0.2 -1,-0.2 0.881 113.0 55.4 -63.6 -47.8 31.0 35.0 107.2 173 186 A A H >< S+ 0 0 0 -4,-2.5 3,-2.8 1,-0.3 -2,-0.2 0.944 102.3 58.9 -57.7 -43.2 30.9 38.8 107.7 174 187 A L T 3< S+ 0 0 9 -4,-2.5 25,-0.4 1,-0.3 -1,-0.3 0.539 100.0 58.0 -66.9 -6.2 27.3 38.8 106.5 175 188 A K T < S+ 0 0 84 -3,-1.9 2,-1.6 -5,-0.2 -1,-0.3 0.355 77.3 108.6 -94.9 3.8 26.5 36.5 109.4 176 189 A L < + 0 0 5 -3,-2.8 2,-0.3 -4,-0.2 -15,-0.1 -0.644 52.0 102.6 -87.0 88.1 27.8 39.0 111.9 177 190 A R S S- 0 0 4 -2,-1.6 3,-0.1 414,-0.1 297,-0.1 -0.971 78.4 -67.5-153.9 170.3 24.6 40.2 113.6 178 191 A Y - 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0 0 2 33,-3.1 3,-0.9 -2,-0.3 160,-0.1 -0.601 1.3-144.2 -79.6 136.7 18.8 33.4 130.6 509 292 B P T 3 S+ 0 0 54 0, 0.0 4,-0.3 0, 0.0 3,-0.3 0.645 94.5 60.5 -71.5 -14.8 17.6 32.3 127.2 510 293 B H T 3> + 0 0 10 1,-0.2 4,-2.8 31,-0.1 5,-0.3 0.486 68.1 98.9 -94.5 -2.2 20.8 30.3 126.7 511 294 B V H <> S+ 0 0 25 -3,-0.9 4,-2.9 1,-0.2 5,-0.2 0.905 85.4 50.8 -53.6 -45.8 20.7 27.8 129.5 512 295 B G H > S+ 0 0 42 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.921 113.8 42.1 -56.2 -47.7 19.4 25.1 127.3 513 296 B L H > S+ 0 0 16 -4,-0.3 4,-2.6 2,-0.2 5,-0.3 0.918 115.2 50.9 -68.6 -43.5 22.0 25.5 124.5 514 297 B L H X S+ 0 0 14 -4,-2.8 4,-2.3 2,-0.2 5,-0.2 0.928 112.6 46.8 -59.0 -46.6 24.8 25.9 127.1 515 298 B R H X S+ 0 0 101 -4,-2.9 4,-2.7 -5,-0.3 5,-0.2 0.947 113.1 48.1 -63.4 -49.2 23.7 22.7 128.9 516 299 B R H X S+ 0 0 143 -4,-2.6 4,-3.0 1,-0.2 -2,-0.2 0.921 115.1 44.3 -59.9 -47.5 23.3 20.6 125.7 517 300 B R H X S+ 0 0 30 -4,-2.6 4,-1.3 2,-0.2 -1,-0.2 0.862 116.4 44.5 -67.5 -39.0 26.7 21.6 124.3 518 301 B L H X S+ 0 0 1 -4,-2.3 4,-1.3 -5,-0.3 -1,-0.2 0.877 113.1 53.0 -77.3 -34.8 28.6 21.2 127.5 519 302 B E H >< S+ 0 0 99 -4,-2.7 3,-0.9 -5,-0.2 -2,-0.2 0.963 111.5 45.2 -53.0 -62.0 26.9 17.9 128.2 520 303 B A H 3< S+ 0 0 76 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.756 103.5 66.5 -58.1 -27.5 27.9 16.7 124.7 521 304 B L H 3< S- 0 0 17 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.904 94.2-159.5 -64.9 -39.8 31.3 18.0 125.3 522 305 B G << - 0 0 24 -4,-1.3 -2,-0.1 -3,-0.9 -1,-0.1 0.066 35.2 -20.5 81.4 168.3 31.9 15.5 128.1 523 306 B A - 0 0 67 1,-0.1 2,-0.2 -4,-0.1 7,-0.1 -0.038 63.3-138.3 -53.5 139.1 34.4 15.4 131.0 524 307 B R - 0 0 68 2,-0.2 -1,-0.1 1,-0.1 6,-0.0 -0.511 8.8-134.1 -89.9 165.4 37.5 17.6 130.7 525 308 B D S S+ 0 0 173 -2,-0.2 -1,-0.1 4,-0.0 2,-0.1 0.879 86.3 81.5 -83.8 -45.0 41.0 16.5 131.7 526 309 B D S > S- 0 0 80 1,-0.1 4,-1.7 -3,-0.1 -2,-0.2 -0.368 76.3-143.3 -63.4 138.5 41.9 19.7 133.6 527 310 B S H > S+ 0 0 105 2,-0.2 4,-1.5 1,-0.2 -1,-0.1 0.895 95.9 46.2 -76.2 -42.9 40.4 19.6 137.1 528 311 B A H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 3,-0.4 0.957 114.2 51.4 -62.4 -46.2 39.3 23.3 137.5 529 312 B A H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.880 107.2 51.2 -61.1 -39.4 37.8 23.2 134.0 530 313 B E H X S+ 0 0 33 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.843 109.3 52.1 -69.1 -30.7 35.7 20.0 134.8 531 314 B G H X S+ 0 0 28 -4,-1.5 4,-2.1 -3,-0.4 -2,-0.2 0.904 108.7 49.3 -67.1 -46.1 34.4 21.6 137.9 532 315 B L H X S+ 0 0 2 -4,-2.3 4,-2.3 1,-0.2 5,-0.2 0.921 110.9 52.3 -58.0 -45.4 33.3 24.7 136.0 533 316 B R H X S+ 0 0 27 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.889 108.6 47.4 -56.6 -45.6 31.6 22.4 133.5 534 317 B Q H X S+ 0 0 116 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.916 112.6 51.2 -66.4 -40.0 29.6 20.4 136.1 535 318 B M H X S+ 0 0 71 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.914 112.7 44.2 -63.7 -40.7 28.5 23.6 137.6 536 319 B L H < S+ 0 0 0 -4,-2.3 3,-0.4 1,-0.2 -2,-0.2 0.904 110.9 53.9 -73.4 -35.4 27.3 25.1 134.2 537 320 B V H < S+ 0 0 24 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.874 114.4 42.2 -67.9 -34.8 25.6 21.9 133.2 538 321 B A H < S+ 0 0 76 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.569 87.2 121.3 -83.1 -15.8 23.7 22.0 136.6 539 322 B W < - 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