==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC RESISTANCE 01-MAY-97 1AI4 . COMPND 2 MOLECULE: PENICILLIN AMIDOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.H.DONE . 763 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29171.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 492 64.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 126 16.5 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 . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 1 0.1 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 . 36 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 196 25.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 3 1 2 0 1 4 2 3 0 1 0 2 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 5 3 4 2 2 4 1 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 . 3 2 1 0 1 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 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 3 A S > 0 0 96 0, 0.0 3,-1.2 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0 118.4 0.9 13.3 4.3 2 4 A S T 3 + 0 0 75 1,-0.3 18,-0.3 18,-0.1 19,-0.2 0.702 360.0 51.6 -64.8 -23.7 0.3 12.6 7.9 3 5 A S T 3 S+ 0 0 32 17,-0.1 759,-3.1 16,-0.1 2,-0.5 0.425 88.0 102.7 -96.8 -6.1 3.8 11.1 8.3 4 6 A E E < -A 761 0A 61 -3,-1.2 2,-0.5 757,-0.2 16,-0.4 -0.690 45.4-173.5 -85.5 131.4 5.7 14.0 6.8 5 7 A I E -A 760 0A 0 755,-2.4 755,-2.5 -2,-0.5 2,-0.6 -0.964 9.6-161.7-119.0 117.4 7.7 16.5 8.8 6 8 A K E -AB 759 18A 54 12,-2.7 12,-2.1 -2,-0.5 2,-0.6 -0.851 3.1-166.9-101.7 127.4 9.1 19.4 6.9 7 9 A I E -AB 758 17A 2 751,-3.2 751,-2.1 -2,-0.6 2,-0.5 -0.908 4.7-176.4-115.1 113.7 11.9 21.6 8.4 8 10 A V E -AB 757 16A 0 8,-2.2 8,-2.0 -2,-0.6 2,-0.4 -0.920 8.3-160.7-110.0 121.0 12.9 24.9 6.8 9 11 A R E -AB 756 15A 28 747,-2.2 746,-3.1 -2,-0.5 747,-1.5 -0.891 12.3-143.3-100.9 135.5 15.8 26.8 8.3 10 12 A D E > -A 754 0A 1 4,-1.9 3,-2.0 -2,-0.4 744,-0.2 -0.033 38.6 -78.5 -87.3-166.0 16.1 30.6 7.5 11 13 A E T 3 S+ 0 0 92 742,-0.7 743,-0.1 1,-0.3 -1,-0.1 0.744 133.1 48.5 -67.1 -18.6 19.2 32.8 6.9 12 14 A Y T 3 S- 0 0 75 2,-0.1 702,-0.4 701,-0.0 -1,-0.3 0.401 122.1-105.5-100.3 5.7 19.8 32.9 10.6 13 15 A G < + 0 0 2 -3,-2.0 -2,-0.1 1,-0.3 714,-0.1 0.558 68.0 154.4 92.9 3.9 19.5 29.1 11.0 14 16 A M - 0 0 0 -5,-0.1 -4,-1.9 1,-0.1 -1,-0.3 -0.628 38.4-132.7 -76.2 123.2 16.1 29.5 12.6 15 17 A P E -B 9 0A 0 0, 0.0 228,-2.1 0, 0.0 2,-0.4 -0.345 16.0-164.5 -73.0 134.5 14.0 26.3 12.1 16 18 A H E -Bc 8 243A 0 -8,-2.0 -8,-2.2 226,-0.2 2,-0.4 -0.995 13.9-148.7-116.0 123.2 10.3 26.4 11.0 17 19 A I E -Bc 7 244A 0 226,-2.5 228,-2.2 -2,-0.4 2,-0.5 -0.804 13.5-174.7-101.8 124.3 8.4 23.2 11.5 18 20 A Y E +Bc 6 245A 27 -12,-2.1 -12,-2.7 -2,-0.4 2,-0.3 -0.993 25.2 137.8-116.8 120.7 5.5 22.1 9.2 19 21 A A - 0 0 6 226,-1.5 228,-0.4 -2,-0.5 -14,-0.1 -0.937 49.7-127.2-155.6 168.3 3.6 19.0 10.3 20 22 A N S S+ 0 0 108 -16,-0.4 227,-0.3 -2,-0.3 2,-0.3 0.695 82.4 30.1-103.5 -20.2 0.0 17.8 10.4 21 23 A D S > S- 0 0 62 -19,-0.2 4,-2.3 225,-0.1 3,-0.4 -0.907 83.5-100.8-133.9 174.7 -0.6 16.6 13.9 22 24 A T H > S+ 0 0 10 -2,-0.3 4,-2.5 1,-0.3 5,-0.3 0.855 116.8 48.2 -56.7 -54.0 0.7 17.3 17.4 23 25 A W H > S+ 0 0 15 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.844 114.4 47.5 -60.6 -37.1 3.1 14.4 17.8 24 26 A H H > S+ 0 0 1 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.873 111.4 51.0 -68.5 -46.1 4.7 15.1 14.4 25 27 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 3,-0.2 0.969 115.5 40.1 -59.5 -44.8 5.0 18.9 15.1 26 28 A F H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.3 5,-0.2 0.760 109.6 60.0 -84.4 -18.0 6.7 18.5 18.5 27 29 A Y H X S+ 0 0 24 -4,-1.1 4,-1.2 -5,-0.3 -1,-0.3 0.929 106.5 48.4 -69.1 -42.7 8.8 15.6 17.2 28 30 A G H X S+ 0 0 0 -4,-1.9 4,-2.3 -3,-0.2 3,-0.3 0.929 110.5 51.1 -59.0 -44.8 10.2 18.1 14.6 29 31 A Y H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.949 111.6 46.4 -58.9 -47.3 10.8 20.7 17.3 30 32 A G H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.766 109.7 55.6 -62.6 -31.9 12.8 18.2 19.5 31 33 A Y H X S+ 0 0 2 -4,-1.2 4,-1.3 -3,-0.3 -1,-0.2 0.939 109.4 43.9 -70.9 -46.6 14.8 17.0 16.5 32 34 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.920 111.5 55.8 -71.4 -31.2 16.1 20.5 15.6 33 35 A V H X S+ 0 0 0 -4,-2.4 4,-3.2 1,-0.3 -1,-0.2 0.896 107.0 48.5 -61.2 -46.3 16.8 21.1 19.3 34 36 A A H X S+ 0 0 2 -4,-1.8 4,-0.7 1,-0.2 -1,-0.3 0.830 113.2 50.7 -62.3 -30.9 19.0 18.0 19.5 35 37 A Q H < S+ 0 0 30 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.2 0.913 121.9 28.9 -69.8 -44.0 20.6 19.3 16.3 36 38 A D H < S+ 0 0 10 -4,-2.7 680,-2.0 1,-0.1 -2,-0.2 0.893 134.9 17.2 -86.6 -40.2 21.3 22.8 17.6 37 39 A R H X + 0 0 6 -4,-3.2 4,-2.7 -5,-0.2 5,-0.2 -0.082 68.9 136.2-135.7 37.1 21.7 22.5 21.4 38 40 A L H X S+ 0 0 4 -4,-0.7 4,-1.8 1,-0.2 -1,-0.1 0.841 79.3 43.1 -62.3 -47.2 22.4 18.8 22.5 39 41 A F H > S+ 0 0 7 2,-0.2 4,-2.0 1,-0.2 5,-0.3 0.931 115.6 49.5 -65.9 -39.9 25.2 19.4 25.0 40 42 A Q H > S+ 0 0 6 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.955 112.8 48.1 -58.1 -45.9 23.4 22.5 26.6 41 43 A M H X S+ 0 0 2 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.863 110.3 51.0 -66.0 -35.4 20.2 20.4 26.9 42 44 A E H X S+ 0 0 0 -4,-1.8 4,-1.8 -5,-0.2 -1,-0.2 0.812 112.2 44.8 -74.9 -33.9 22.0 17.5 28.5 43 45 A M H X S+ 0 0 1 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.858 112.3 53.5 -77.9 -29.7 23.7 19.6 31.2 44 46 A A H X S+ 0 0 0 -4,-2.8 4,-2.3 -5,-0.3 -2,-0.2 0.935 108.3 51.5 -63.8 -37.6 20.4 21.4 31.7 45 47 A R H X S+ 0 0 16 -4,-2.0 4,-0.8 1,-0.2 -2,-0.2 0.938 111.9 44.2 -66.5 -42.1 18.9 17.9 32.2 46 48 A R H X>S+ 0 0 13 -4,-1.8 5,-2.7 1,-0.2 4,-1.1 0.813 112.5 53.7 -70.9 -26.5 21.5 16.9 34.8 47 49 A S H <5S+ 0 0 0 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.867 109.3 46.6 -72.4 -42.4 21.2 20.3 36.6 48 50 A T H <5S+ 0 0 4 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.636 120.8 38.6 -78.0 -12.5 17.4 20.1 37.0 49 51 A Q H <5S- 0 0 32 -4,-0.8 -1,-0.2 -5,-0.2 -2,-0.2 0.573 108.2-115.9-114.5 -9.4 17.6 16.5 38.3 50 52 A G T <5S+ 0 0 0 -4,-1.1 -3,-0.2 -5,-0.1 3,-0.1 0.873 75.7 123.7 77.1 46.4 20.7 16.6 40.4 51 53 A T < + 0 0 27 -5,-2.7 3,-0.5 -6,-0.1 4,-0.5 0.043 31.7 109.5-128.3 31.8 22.8 14.1 38.4 52 54 A V >> + 0 0 0 -6,-0.5 4,-3.1 1,-0.2 3,-1.0 0.871 68.9 63.2 -71.3 -39.7 25.9 16.4 37.7 53 55 A A H 3> S+ 0 0 0 7,-0.4 263,-2.8 1,-0.2 4,-1.7 0.736 89.7 69.9 -63.6 -22.4 28.4 14.5 40.0 54 56 A E H 34 S+ 0 0 66 -3,-0.5 -1,-0.2 261,-0.3 -2,-0.2 0.863 118.4 18.8 -59.3 -42.4 28.1 11.3 37.9 55 57 A V H <4 S+ 0 0 20 -3,-1.0 -2,-0.2 -4,-0.5 -1,-0.2 0.747 136.2 37.5-102.8 -27.7 30.0 13.0 35.1 56 58 A L H < S- 0 0 40 -4,-3.1 3,-0.3 1,-0.2 -3,-0.2 0.636 97.2-144.7-109.1 -5.5 31.7 15.9 36.9 57 59 A G >< - 0 0 7 -4,-1.7 3,-1.8 -5,-0.4 -1,-0.2 -0.443 44.4 -14.2 96.6-167.6 32.6 14.5 40.2 58 60 A K G > S+ 0 0 156 258,-0.4 3,-1.7 1,-0.3 4,-0.4 0.756 114.5 69.0 -62.1 -35.7 33.0 15.3 43.9 59 61 A D G 3 S+ 0 0 142 -3,-0.3 -1,-0.3 1,-0.3 3,-0.2 0.727 103.5 48.6 -59.3 -23.7 32.8 19.1 43.6 60 62 A F G <> S+ 0 0 40 -3,-1.8 4,-2.5 1,-0.2 -7,-0.4 0.211 78.7 97.9-100.1 11.9 29.1 18.8 42.6 61 63 A V H <> S+ 0 0 13 -3,-1.7 4,-2.4 2,-0.2 5,-0.2 0.927 86.6 46.4 -66.5 -39.7 27.8 16.4 45.3 62 64 A K H > S+ 0 0 153 -4,-0.4 4,-2.8 -3,-0.2 5,-0.2 0.928 112.2 51.9 -69.4 -37.9 26.3 19.2 47.5 63 65 A F H > S+ 0 0 31 -4,-0.2 4,-2.7 2,-0.2 5,-0.2 0.960 110.7 47.6 -58.1 -52.4 24.7 20.7 44.5 64 66 A D H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.911 111.6 49.9 -59.4 -47.0 23.1 17.4 43.5 65 67 A K H X S+ 0 0 48 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.913 110.9 50.3 -57.9 -41.7 21.9 16.8 47.1 66 68 A D H X S+ 0 0 46 -4,-2.8 4,-1.2 2,-0.2 -2,-0.2 0.898 109.7 49.7 -65.6 -43.1 20.3 20.3 47.1 67 69 A I H >< S+ 0 0 19 -4,-2.7 3,-1.0 -5,-0.2 4,-0.2 0.988 113.1 47.3 -56.9 -48.6 18.5 19.8 43.8 68 70 A R H >< S+ 0 0 19 -4,-2.5 3,-1.3 1,-0.3 -2,-0.2 0.897 108.9 52.9 -63.9 -37.9 17.1 16.5 45.0 69 71 A R H 3< S+ 0 0 106 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.660 101.1 64.1 -67.8 -22.0 15.9 17.8 48.4 70 72 A N T << S+ 0 0 40 -4,-1.2 2,-0.3 -3,-1.0 -1,-0.3 0.337 106.3 32.1 -89.1 12.1 14.1 20.7 46.7 71 73 A Y < - 0 0 16 -3,-1.3 260,-0.0 -4,-0.2 67,-0.0 -0.946 63.7-130.4-155.2 174.5 11.5 18.5 44.8 72 74 A W >> - 0 0 23 -2,-0.3 3,-1.6 1,-0.1 4,-0.9 -0.815 16.7-167.7-130.6 86.9 9.4 15.4 44.8 73 75 A P H >> S+ 0 0 16 0, 0.0 4,-2.4 0, 0.0 3,-0.6 0.820 83.8 60.5 -51.2 -37.6 9.7 13.5 41.5 74 76 A D H 3> S+ 0 0 106 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.775 101.4 55.6 -62.9 -29.5 6.8 11.1 42.0 75 77 A A H <> S+ 0 0 32 -3,-1.6 4,-1.1 2,-0.2 -1,-0.3 0.803 108.0 48.3 -72.2 -29.6 4.5 14.1 42.2 76 78 A I H < S+ 0 0 19 -4,-2.0 3,-1.7 -3,-0.2 -2,-0.2 0.943 106.6 57.9 -65.5 -38.6 2.3 13.5 33.6 81 83 A A H 3< S+ 0 0 87 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.728 102.0 55.5 -65.3 -25.4 0.1 10.4 34.2 82 84 A A T 3< S+ 0 0 84 -4,-1.0 -1,-0.3 -3,-0.2 -2,-0.2 0.315 81.7 115.0 -87.2 3.9 -3.0 12.5 34.3 83 85 A L < - 0 0 38 -3,-1.7 -3,-0.0 -4,-0.1 -4,-0.0 -0.476 69.5-113.0 -75.9 151.6 -2.7 14.2 30.9 84 86 A S > - 0 0 53 -2,-0.1 4,-2.6 1,-0.1 5,-0.2 -0.351 36.3-102.3 -70.1 159.7 -5.1 13.7 28.1 85 87 A P H > S+ 0 0 111 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.843 121.0 52.6 -54.7 -42.2 -3.7 11.9 25.0 86 88 A E H > S+ 0 0 112 2,-0.2 4,-0.9 1,-0.2 3,-0.1 0.951 112.6 44.0 -61.4 -49.0 -3.3 15.2 23.1 87 89 A D H >> S+ 0 0 33 1,-0.2 4,-1.2 2,-0.2 3,-0.7 0.886 110.9 53.9 -64.1 -40.0 -1.3 16.9 25.8 88 90 A M H 3X S+ 0 0 50 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.859 99.7 64.0 -65.2 -30.2 0.8 13.9 26.4 89 91 A S H 3X S+ 0 0 8 -4,-1.6 4,-3.7 -5,-0.2 5,-0.3 0.825 95.0 59.5 -57.6 -41.1 1.7 13.9 22.7 90 92 A I H X S+ 0 0 95 -4,-1.6 4,-1.8 1,-0.2 3,-0.9 0.961 113.2 52.1 -57.7 -45.9 21.9 9.1 14.7 105 107 A V H 3< S+ 0 0 0 -4,-3.1 3,-0.3 1,-0.3 7,-0.2 0.905 109.5 47.3 -59.2 -47.7 24.5 10.8 16.9 106 108 A N H 3< S+ 0 0 67 -4,-3.1 -1,-0.3 1,-0.2 -2,-0.2 0.696 113.8 49.8 -73.2 -7.9 25.4 7.7 18.8 107 109 A T H << S+ 0 0 118 -4,-1.2 -1,-0.2 -3,-0.9 -2,-0.2 0.739 123.0 28.1 -95.5 -23.8 25.7 5.7 15.5 108 110 A N S >X S+ 0 0 67 -4,-1.8 4,-1.8 -3,-0.3 3,-1.3 -0.451 70.5 152.0-135.0 54.9 28.0 8.2 13.7 109 111 A P H 3> + 0 0 49 0, 0.0 4,-1.1 0, 0.0 -1,-0.1 0.695 60.4 74.0 -70.1 -17.5 29.9 9.9 16.5 110 112 A E H 34 S+ 0 0 135 1,-0.2 611,-0.1 2,-0.1 -5,-0.0 0.760 118.6 15.4 -65.2 -29.2 33.0 10.7 14.4 111 113 A T H <4 S+ 0 0 79 -3,-1.3 -1,-0.2 -6,-0.1 610,-0.1 0.534 132.2 40.5-118.8 -21.0 31.1 13.4 12.6 112 114 A L H < S+ 0 0 42 -4,-1.8 -2,-0.1 -7,-0.2 -7,-0.1 0.603 79.2 102.8-110.5 -15.3 28.0 14.2 14.7 113 115 A L S < S- 0 0 6 -4,-1.1 5,-0.1 -5,-0.3 10,-0.0 -0.623 78.0-115.2 -74.4 123.6 28.9 14.1 18.4 114 116 A P >> - 0 0 8 0, 0.0 3,-1.5 0, 0.0 4,-0.7 -0.337 26.7-119.9 -47.5 129.4 29.2 17.7 19.8 115 117 A K H >> S+ 0 0 79 603,-3.3 4,-2.2 1,-0.2 3,-0.8 0.791 105.9 67.4 -44.3 -40.5 32.9 18.2 20.8 116 118 A Q H 3> S+ 0 0 9 1,-0.2 4,-4.1 2,-0.2 5,-0.3 0.829 91.1 62.1 -57.4 -33.3 32.1 18.9 24.5 117 119 A F H <>>S+ 0 0 0 -3,-1.5 5,-2.0 2,-0.2 4,-1.0 0.928 109.4 42.0 -58.8 -38.9 30.9 15.2 25.0 118 120 A N H <<5S+ 0 0 93 -3,-0.8 3,-0.4 -4,-0.7 -2,-0.2 0.962 114.9 51.6 -68.8 -46.5 34.5 14.1 24.1 119 121 A T H <5S+ 0 0 79 -4,-2.2 -2,-0.2 1,-0.3 -3,-0.2 0.919 119.7 34.2 -57.9 -49.4 35.9 17.0 26.2 120 122 A F H <5S- 0 0 58 -4,-4.1 -1,-0.3 -5,-0.1 -2,-0.2 0.563 111.9-125.2 -87.3 -5.7 33.9 16.1 29.2 121 123 A G T <5 + 0 0 52 -4,-1.0 2,-0.3 -3,-0.4 -3,-0.2 0.936 69.2 90.3 75.1 49.1 34.1 12.3 28.4 122 124 A F < - 0 0 30 -5,-2.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.921 60.8-125.8-162.1 172.2 30.5 10.9 28.3 123 125 A T - 0 0 81 -2,-0.3 2,-0.0 -5,-0.0 -17,-0.0 -0.956 31.2 -91.8-132.9 156.4 27.8 10.5 25.7 124 126 A P - 0 0 3 0, 0.0 2,-0.3 0, 0.0 -85,-0.0 -0.305 35.5-153.1 -64.9 150.8 24.1 11.5 25.4 125 127 A K - 0 0 126 1,-0.1 2,-0.1 -2,-0.0 -23,-0.0 -0.776 28.6 -85.7-119.9 163.5 21.3 9.3 26.6 126 128 A R - 0 0 128 -2,-0.3 2,-0.3 1,-0.1 -30,-0.1 -0.361 39.6-134.4 -73.6 153.0 17.7 9.0 25.5 127 129 A W - 0 0 7 -32,-0.4 -28,-0.1 -2,-0.1 -1,-0.1 -0.690 13.6-163.7-106.0 152.6 15.0 11.3 26.9 128 130 A E >> - 0 0 88 -2,-0.3 3,-1.5 -29,-0.0 4,-1.1 -0.883 44.2 -93.2-125.0 169.6 11.5 10.5 28.2 129 131 A P H 3> S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 3,-0.2 0.790 122.6 64.6 -45.5 -41.4 8.6 12.9 28.8 130 132 A F H 3> S+ 0 0 7 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.886 102.1 49.6 -56.5 -42.6 9.7 13.2 32.5 131 133 A D H <> S+ 0 0 13 -3,-1.5 4,-1.3 2,-0.2 -1,-0.2 0.829 109.1 50.4 -66.7 -37.2 13.0 14.8 31.4 132 134 A V H X S+ 0 0 4 -4,-1.1 4,-1.0 2,-0.2 3,-0.4 0.929 111.9 48.0 -67.2 -43.6 11.3 17.4 29.0 133 135 A A H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 3,-0.5 0.898 107.6 56.1 -64.2 -40.4 8.9 18.4 31.8 134 136 A M H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 5,-0.3 0.739 95.2 66.0 -67.7 -23.5 11.8 18.7 34.3 135 137 A I H X S+ 0 0 5 -4,-1.3 4,-1.1 -3,-0.4 5,-0.3 0.974 111.9 35.2 -55.1 -53.8 13.6 21.2 32.0 136 138 A F H X>S+ 0 0 3 -4,-1.0 5,-0.9 -3,-0.5 4,-0.6 0.930 120.1 48.7 -68.0 -45.1 10.7 23.7 32.6 137 139 A V H <>S+ 0 0 0 -4,-1.9 5,-3.1 1,-0.2 4,-0.4 0.860 110.4 50.1 -65.6 -45.5 10.1 22.7 36.3 138 140 A G H <5S+ 0 0 4 -4,-2.8 -1,-0.2 3,-0.2 -2,-0.2 0.755 123.3 29.1 -68.0 -21.6 13.8 22.9 37.3 139 141 A T H X>S+ 0 0 0 -4,-1.1 5,-1.8 -5,-0.3 4,-1.5 0.788 128.3 28.9-100.8 -74.1 14.3 26.4 35.8 140 142 A M T <5S+ 0 0 10 -4,-0.6 -3,-0.2 -5,-0.3 -2,-0.1 0.796 133.0 24.0 -56.9 -47.2 11.0 28.4 35.8 141 143 A A T ><5S+ 0 0 107 -4,-1.5 3,-1.2 -6,-0.3 -3,-0.2 0.740 129.0 37.1-117.6 -60.7 14.2 28.4 40.8 144 146 A F T 34> + 0 0 8 -2,-0.3 4,-2.8 264,-0.1 3,-0.7 0.089 38.9 132.7-147.6 31.6 13.6 34.0 53.2 150 152 A E H 3> S+ 0 0 0 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.777 72.3 51.2 -60.5 -35.2 11.1 33.5 56.0 151 153 A I H 3> S+ 0 0 32 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.901 112.6 45.9 -71.0 -39.1 13.5 31.7 58.3 152 154 A D H <> S+ 0 0 79 -3,-0.7 4,-2.3 2,-0.2 3,-0.4 0.950 109.9 55.2 -69.7 -37.5 16.1 34.4 57.9 153 155 A N H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.848 105.5 52.5 -56.6 -37.6 13.5 37.1 58.5 154 156 A L H X S+ 0 0 51 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.874 109.5 48.2 -67.2 -42.9 12.5 35.4 61.8 155 157 A A H X S+ 0 0 44 -4,-1.4 4,-1.8 -3,-0.4 -1,-0.2 0.888 111.4 50.6 -66.8 -37.4 16.1 35.5 62.9 156 158 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 3,-0.4 0.960 111.2 49.2 -60.1 -50.9 16.4 39.2 61.9 157 159 A L H X S+ 0 0 2 -4,-2.8 4,-1.1 1,-0.3 -2,-0.2 0.819 109.4 51.3 -57.6 -40.1 13.2 40.0 63.8 158 160 A T H X S+ 0 0 73 -4,-2.0 4,-1.6 2,-0.2 -1,-0.3 0.879 110.2 48.9 -67.9 -39.4 14.5 38.2 66.9 159 161 A A H X S+ 0 0 21 -4,-1.8 4,-2.3 -3,-0.4 3,-0.3 0.960 110.8 50.7 -70.8 -37.6 17.8 40.1 66.8 160 162 A L H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.725 107.5 54.4 -65.2 -24.5 15.8 43.4 66.4 161 163 A K H X S+ 0 0 54 -4,-1.1 4,-1.4 -5,-0.2 -1,-0.2 0.830 108.7 48.0 -80.4 -34.5 13.7 42.4 69.5 162 164 A D H < S+ 0 0 135 -4,-1.6 -2,-0.2 -3,-0.3 3,-0.2 0.966 114.5 46.8 -64.8 -51.6 16.8 42.0 71.6 163 165 A K H < S+ 0 0 117 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.923 131.3 13.9 -55.6 -56.9 18.2 45.3 70.5 164 166 A Y H < S- 0 0 58 -4,-1.9 4,-0.4 1,-0.4 -1,-0.2 0.187 109.2-101.0-113.6 8.4 15.1 47.5 70.9 165 167 A G X - 0 0 34 -4,-1.4 4,-2.3 -3,-0.2 -1,-0.4 -0.068 49.8 -63.9 92.2 168.7 12.6 45.6 73.0 166 168 A V H > S+ 0 0 102 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.922 129.0 34.4 -60.3 -63.3 9.6 43.6 71.8 167 169 A S H > S+ 0 0 101 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.860 121.7 47.4 -65.6 -35.9 7.3 46.3 70.4 168 170 A Q H > S+ 0 0 75 -4,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.878 106.3 56.7 -75.7 -38.1 10.1 48.5 69.0 169 171 A G H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.918 108.2 49.9 -60.3 -34.1 11.9 45.6 67.3 170 172 A M H X S+ 0 0 16 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.817 109.1 50.7 -71.8 -41.6 8.7 44.8 65.4 171 173 A A H < S+ 0 0 35 -4,-1.2 446,-0.3 2,-0.2 4,-0.3 0.814 110.7 48.5 -67.6 -33.1 8.3 48.4 64.3 172 174 A V H >X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 3,-2.2 0.950 107.2 56.3 -72.8 -37.8 11.9 48.6 63.0 173 175 A F H 3X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.3 3,-0.3 0.899 106.7 50.9 -54.0 -44.4 11.3 45.3 61.2 174 176 A N H 3< S+ 0 0 28 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.585 108.7 51.5 -69.2 -16.9 8.4 47.0 59.5 175 177 A Q H <4 S+ 0 0 1 -3,-2.2 3,-0.3 -4,-0.3 -1,-0.2 0.779 117.3 38.0 -84.4 -39.0 10.7 49.9 58.5 176 178 A L H < S+ 0 0 0 -4,-2.3 -2,-0.2 -3,-0.3 -3,-0.2 0.772 134.3 18.6 -79.5 -35.8 13.2 47.6 57.0 177 179 A K S < S- 0 0 6 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.1 -0.609 81.6-174.8-139.2 65.3 10.9 45.0 55.3 178 180 A W - 0 0 14 -3,-0.3 3,-0.1 1,-0.1 -3,-0.1 -0.342 27.7-134.1 -61.5 161.8 7.5 46.6 55.0 179 181 A L S S- 0 0 18 1,-0.2 278,-0.7 -5,-0.1 2,-0.3 0.936 86.0 -0.6 -81.2 -53.8 4.6 44.5 53.8 180 182 A V - 0 0 37 276,-0.1 -1,-0.2 284,-0.0 273,-0.0 -0.943 57.2-156.5-134.6 161.3 3.4 47.2 51.4 181 183 A N > - 0 0 11 -2,-0.3 3,-1.9 274,-0.2 273,-0.2 -0.927 10.4-153.5-139.0 105.4 4.4 50.8 50.4 182 184 A P T 3 S+ 0 0 63 0, 0.0 284,-0.1 0, 0.0 -1,-0.0 0.531 91.2 58.8 -62.4 -16.2 1.7 53.0 49.0 183 185 A S T 3 S+ 0 0 55 282,-0.1 283,-0.1 2,-0.1 3,-0.1 0.393 73.6 122.2 -96.9 3.6 4.0 55.2 47.0 184 186 A A S < S- 0 0 13 -3,-1.9 283,-0.2 281,-0.2 2,-0.1 -0.426 71.9-111.4 -59.7 130.4 5.6 52.4 44.9 185 187 A P - 0 0 27 0, 0.0 265,-0.6 0, 0.0 2,-0.4 -0.460 40.3-155.6 -63.4 128.1 5.2 53.0 41.2 186 188 A T B -j 450 0B 38 -2,-0.1 266,-0.1 1,-0.1 259,-0.1 -0.923 26.7-134.8-118.3 145.8 2.8 50.4 39.8 187 189 A T S S+ 0 0 19 263,-2.3 2,-0.6 -2,-0.4 258,-0.3 0.877 100.3 57.3 -67.5 -35.3 2.2 49.0 36.3 188 190 A I S S- 0 0 2 263,-2.5 265,-0.4 262,-0.2 -1,-0.1 -0.869 93.0-126.0 -98.4 127.6 -1.6 49.4 36.8 189 191 A A >> - 0 0 36 -2,-0.6 3,-1.8 1,-0.1 4,-1.4 -0.216 18.4-118.7 -66.9 151.5 -2.7 53.0 37.5 190 192 A V T 34 S+ 0 0 85 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.818 111.6 66.4 -64.1 -29.4 -4.8 53.7 40.7 191 193 A Q T 34 S+ 0 0 127 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.684 103.8 47.6 -62.1 -20.2 -7.7 55.0 38.6 192 194 A E T <4 S- 0 0 61 -3,-1.8 2,-0.3 1,-0.3 -2,-0.2 0.916 124.7 -52.2 -93.1 -50.4 -8.0 51.4 37.1 193 195 A S < - 0 0 49 -4,-1.4 260,-0.4 -5,-0.1 -1,-0.3 -0.973 40.7-141.3-172.7 168.9 -8.0 49.3 40.3 194 196 A N - 0 0 85 -2,-0.3 260,-0.2 258,-0.1 -5,-0.0 -0.929 41.5 -86.6-135.5 157.7 -6.1 48.4 43.5 195 197 A Y - 0 0 10 258,-2.5 238,-0.1 -2,-0.3 237,-0.0 -0.545 33.6-151.5 -65.1 135.8 -5.5 45.1 45.3 196 198 A P + 0 0 89 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.553 61.9 89.2 -86.9 -15.6 -8.4 44.2 47.6 197 199 A L - 0 0 46 235,-0.1 2,-0.3 257,-0.1 -2,-0.1 -0.670 54.1-160.3 -90.2 147.5 -6.7 42.1 50.4 198 200 A K - 0 0 154 -2,-0.3 2,-0.3 257,-0.0 257,-0.0 -0.879 14.7-152.2-121.2 142.7 -5.2 43.5 53.6 199 201 A F - 0 0 46 -2,-0.3 2,-0.5 209,-0.1 212,-0.1 -0.817 20.7-102.8-117.9 159.7 -2.7 41.5 55.5 200 202 A N - 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0 0 2 1,-0.2 -1,-0.2 20,-0.1 -263,-0.1 -0.454 64.6 -57.2 -89.1 178.1 8.0 46.6 39.9 450 243 B S B -j 186 0B 4 -265,-0.6 -263,-2.3 -2,-0.1 -262,-0.2 -0.244 37.4-145.1 -64.3 140.6 4.7 46.3 41.6 451 244 B P S S- 0 0 0 0, 0.0 -263,-2.5 0, 0.0 2,-0.3 0.860 74.7 -13.4 -65.0 -41.4 1.6 45.3 39.5 452 245 B Q S > S- 0 0 5 -265,-0.2 3,-2.0 -266,-0.1 -258,-0.1 -0.992 86.1 -64.0-166.5 155.8 -0.8 47.5 41.5 453 246 B K T 3 S+ 0 0 70 -260,-0.4 -258,-2.5 -265,-0.4 -270,-0.0 -0.277 115.7 7.6 -54.6 129.5 -1.5 49.6 44.5 454 247 B D T 3 S+ 0 0 23 1,-0.3 -1,-0.3 -273,-0.2 -260,-0.1 0.527 86.9 141.4 79.0 7.7 -1.4 47.6 47.8 455 248 B Y < - 0 0 11 -3,-2.0 -1,-0.3 -274,-0.1 2,-0.3 -0.636 48.5-131.5 -83.6 127.7 -0.1 44.4 46.3 456 249 B P - 0 0 13 0, 0.0 -176,-0.6 0, 0.0 -276,-0.1 -0.584 19.5-137.9 -79.2 143.2 2.3 42.7 48.6 457 250 B A B -R 279 0F 13 -278,-0.7 -178,-0.2 -2,-0.3 -177,-0.1 -0.403 37.7 -61.5 -95.7 173.5 5.7 41.4 47.3 458 251 B S - 0 0 0 -180,-2.3 -1,-0.2 1,-0.1 -178,-0.2 -0.120 49.2-118.7 -43.9 153.7 7.8 38.3 47.8 459 252 B D + 0 0 0 -312,-0.4 -1,-0.1 -177,-0.2 -311,-0.1 0.433 68.4 134.4 -80.5 0.6 8.9 37.9 51.5 460 253 B L > - 0 0 45 -313,-0.2 3,-2.0 1,-0.1 -3,-0.0 -0.290 56.4-140.8 -53.2 133.2 12.6 38.1 50.4 461 254 B F T 3 S+ 0 0 33 1,-0.3 -1,-0.1 -48,-0.1 -311,-0.0 0.923 101.6 52.1 -68.4 -36.4 14.4 40.4 52.9 462 255 B A T 3 S+ 0 0 58 -285,-0.0 2,-0.5 2,-0.0 -1,-0.3 0.319 98.3 81.3 -77.5 10.4 16.4 41.8 50.0 463 256 B F < + 0 0 30 -3,-2.0 2,-0.3 -5,-0.1 -6,-0.1 -0.967 52.4 159.2-125.7 132.1 13.4 42.6 47.8 464 257 B L - 0 0 5 -2,-0.5 2,-0.6 -287,-0.0 -285,-0.1 -0.999 36.0-145.5-148.8 152.0 11.1 45.6 48.0 465 258 B W + 0 0 11 -2,-0.3 -281,-0.2 -16,-0.1 2,-0.2 -0.970 47.8 148.4-115.1 103.6 8.6 47.7 46.1 466 259 B G - 0 0 0 -2,-0.6 -16,-0.1 2,-0.5 136,-0.1 -0.654 65.3 -81.1-128.2-176.7 9.2 51.3 47.3 467 260 B G S S+ 0 0 15 -283,-0.2 2,-0.8 -2,-0.2 134,-0.0 0.853 116.9 68.8 -61.3 -32.6 9.0 54.9 46.2 468 261 B A S S+ 0 0 0 133,-0.2 -2,-0.5 -284,-0.0 2,-0.3 -0.816 70.5 150.8 -87.0 112.0 12.5 54.4 44.6 469 262 B D > - 0 0 5 -2,-0.8 3,-1.5 -4,-0.1 4,-0.3 -0.978 49.9-133.6-144.3 132.8 11.9 52.1 41.6 470 263 B R T >> S+ 0 0 6 -2,-0.3 3,-1.3 1,-0.3 4,-0.5 0.718 96.0 76.5 -61.2 -18.3 13.7 51.6 38.2 471 264 B V H >> S+ 0 0 2 1,-0.2 4,-2.4 2,-0.2 3,-1.4 0.827 79.1 74.4 -63.9 -25.5 10.5 51.5 36.1 472 265 B T H <> S+ 0 0 33 -3,-1.5 4,-2.2 1,-0.3 -1,-0.2 0.868 87.1 62.3 -50.3 -35.9 10.2 55.3 36.5 473 266 B E H <> S+ 0 0 5 -3,-1.3 4,-1.0 -4,-0.3 -1,-0.3 0.846 106.9 43.6 -58.2 -34.7 13.1 55.5 34.0 474 267 B I H < S+ 0 0 0 -4,-2.4 3,-0.5 1,-0.2 -2,-0.2 0.843 115.6 48.1 -77.0 -29.4 7.1 57.1 27.3 479 272 B E H 3< S+ 0 0 129 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.702 96.3 74.7 -79.9 -16.8 5.4 60.1 28.8 480 273 B Q T 3< S+ 0 0 135 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.759 98.1 45.9 -62.5 -33.9 7.9 62.5 27.1 481 274 B K S < S- 0 0 75 -3,-0.5 -1,-0.1 -4,-0.4 3,-0.1 -0.977 72.7-140.4-119.2 137.4 6.3 62.1 23.7 482 275 B P S S+ 0 0 110 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.969 92.1 7.8 -56.1 -55.2 2.6 62.2 22.8 483 276 B R S S- 0 0 106 -3,-0.1 2,-0.3 -265,-0.0 -265,-0.2 -0.893 71.5-153.5-127.3 155.5 3.0 59.3 20.3 484 277 B L B -p 218 0D 1 -267,-2.2 -265,-2.4 -2,-0.3 2,-0.1 -0.939 7.3-140.6-123.5 154.7 6.0 57.0 19.5 485 278 B T > - 0 0 36 -2,-0.3 4,-2.4 -267,-0.2 -265,-0.1 -0.490 36.7-100.8 -97.7 177.9 7.0 55.1 16.3 486 279 B A H > S+ 0 0 23 -267,-0.3 4,-2.7 2,-0.2 5,-0.2 0.888 124.7 54.5 -64.8 -43.1 8.5 51.6 16.3 487 280 B D H > S+ 0 0 109 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.930 110.7 46.0 -61.8 -37.8 11.9 53.0 15.8 488 281 B Q H > S+ 0 0 64 2,-0.2 4,-1.3 1,-0.2 -2,-0.2 0.920 110.6 52.4 -70.2 -38.0 11.4 55.2 18.9 489 282 B A H < S+ 0 0 0 -4,-2.4 3,-0.3 1,-0.2 4,-0.2 0.856 111.0 48.0 -68.1 -33.9 10.0 52.3 21.0 490 283 B W H >X S+ 0 0 15 -4,-2.7 3,-2.4 1,-0.2 4,-0.5 0.914 104.8 61.1 -67.7 -45.3 13.1 50.2 20.0 491 284 B D H >X S+ 0 0 47 -4,-2.1 4,-1.8 1,-0.3 3,-0.6 0.783 85.9 72.7 -56.6 -23.1 15.4 53.2 21.0 492 285 B V H 3X S+ 0 0 2 -4,-1.3 4,-1.8 -3,-0.3 -1,-0.3 0.721 90.7 62.9 -59.5 -24.1 14.1 53.1 24.7 493 286 B I H <> S+ 0 0 2 -3,-2.4 4,-1.9 -4,-0.2 -1,-0.2 0.913 102.8 47.8 -66.9 -49.6 16.2 49.9 24.9 494 287 B R H X S+ 0 0 55 -4,-1.8 3,-2.4 1,-0.2 4,-1.1 0.986 115.4 44.0 -62.2 -57.9 18.5 54.8 26.8 496 289 B T H >< S+ 0 0 4 -4,-1.8 3,-0.7 1,-0.3 -1,-0.2 0.888 106.7 62.8 -56.9 -36.4 17.5 52.6 29.7 497 290 B S H 3< S+ 0 0 6 -4,-1.9 188,-2.2 -5,-0.3 -1,-0.3 0.686 112.7 35.7 -50.1 -36.7 20.5 50.2 29.1 498 291 B R H << S+ 0 0 54 -3,-2.4 39,-2.9 -4,-0.6 2,-0.3 0.436 89.3 116.4-107.2 -3.0 22.8 53.1 29.8 499 292 B Q B << -Z 536 0K 28 -4,-1.1 2,-0.2 -3,-0.7 37,-0.2 -0.482 62.1-132.5 -73.9 121.7 21.0 55.0 32.6 500 293 B D - 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0 0 29 -759,-3.1 2,-0.5 -2,-0.5 -2,-0.0 -0.988 25.3-160.1-134.8 148.6 7.9 9.1 10.5 763 556 B Q 0 0 118 -2,-0.4 -760,-0.1 -739,-0.0 -2,-0.0 -0.990 360.0 360.0-131.5 126.9 5.1 7.0 11.9 764 557 B R 0 0 177 -2,-0.5 -740,-0.0 0, 0.0 -671,-0.0 -0.472 360.0 360.0 -57.9 360.0 4.2 6.8 15.6