==== 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 07-MAY-97 1AJN . 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) . 29105.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 491 64.4 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 . 122 16.0 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 . 1 0.1 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 . 34 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 198 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 0.9 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 3 1 2 0 1 3 4 1 1 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 . 7 3 3 5 2 1 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 1 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,-0.5 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0 139.5 0.9 13.4 4.3 2 4 A S + 0 0 80 1,-0.2 18,-0.2 18,-0.1 19,-0.2 0.665 360.0 51.7 -79.2 -15.2 0.3 12.6 8.0 3 5 A S S S+ 0 0 29 760,-0.1 759,-3.2 16,-0.1 2,-0.5 0.414 90.1 100.6-100.7 -4.5 3.7 11.1 8.3 4 6 A E E -A 761 0A 60 -3,-0.5 2,-0.5 757,-0.2 16,-0.3 -0.701 43.8-178.1 -89.8 133.4 5.6 14.0 6.9 5 7 A I E -A 760 0A 0 755,-2.5 755,-2.8 -2,-0.5 2,-0.5 -0.981 11.2-161.8-122.1 122.1 7.5 16.7 8.9 6 8 A K E -AB 759 18A 56 12,-2.6 12,-2.0 -2,-0.5 2,-0.6 -0.918 1.8-164.3-107.6 127.6 9.2 19.4 6.8 7 9 A I E -AB 758 17A 3 751,-3.0 751,-2.0 -2,-0.5 2,-0.5 -0.937 6.3-175.9-111.8 114.8 11.9 21.5 8.5 8 10 A V E -AB 757 16A 0 8,-2.1 8,-2.4 -2,-0.6 2,-0.4 -0.895 9.2-156.7-108.9 127.4 12.9 24.8 6.8 9 11 A R E -AB 756 15A 28 747,-2.3 746,-3.2 -2,-0.5 747,-1.2 -0.860 10.5-141.6-104.4 141.9 15.8 26.9 8.3 10 12 A D E > -A 754 0A 1 4,-1.4 3,-2.2 -2,-0.4 744,-0.2 -0.232 39.8 -81.0 -90.6-170.0 16.1 30.6 7.6 11 13 A E T 3 S+ 0 0 71 742,-0.8 743,-0.1 1,-0.3 -1,-0.1 0.740 132.2 49.9 -63.7 -19.6 19.2 32.8 7.0 12 14 A Y T 3 S- 0 0 62 2,-0.1 702,-0.4 701,-0.0 -1,-0.3 0.392 122.3-105.0-100.2 9.9 19.9 32.9 10.7 13 15 A G < + 0 0 2 -3,-2.2 -2,-0.1 1,-0.3 714,-0.1 0.521 68.6 154.2 88.1 0.7 19.6 29.1 11.1 14 16 A M - 0 0 0 -5,-0.1 -4,-1.4 1,-0.1 -1,-0.3 -0.594 38.2-133.4 -72.9 124.6 16.1 29.4 12.7 15 17 A P E -B 9 0A 0 0, 0.0 228,-2.0 0, 0.0 2,-0.4 -0.277 15.8-163.3 -79.9 135.7 14.0 26.3 12.2 16 18 A H E -Bc 8 243A 1 -8,-2.4 -8,-2.1 226,-0.2 2,-0.4 -0.989 11.6-148.3-117.6 129.1 10.4 26.3 11.1 17 19 A I E -Bc 7 244A 0 226,-2.6 228,-1.9 -2,-0.4 2,-0.5 -0.816 13.3-175.1-104.7 130.6 8.3 23.1 11.6 18 20 A Y E +Bc 6 245A 26 -12,-2.0 -12,-2.6 -2,-0.4 2,-0.3 -1.000 26.5 137.5-119.5 122.5 5.5 22.1 9.2 19 21 A A - 0 0 5 226,-1.3 228,-0.4 -2,-0.5 -14,-0.1 -0.921 48.8-129.8-161.5 164.4 3.6 19.0 10.3 20 22 A N S S+ 0 0 100 -16,-0.3 2,-0.3 -2,-0.3 227,-0.2 0.611 81.5 32.4-108.0 -17.2 -0.1 17.9 10.5 21 23 A D S > S- 0 0 66 -19,-0.2 4,-2.1 225,-0.1 5,-0.1 -0.870 84.0-102.6-133.5-179.9 -0.7 16.6 14.0 22 24 A T H > S+ 0 0 10 -2,-0.3 4,-2.7 1,-0.2 5,-0.3 0.885 115.8 50.8 -68.4 -49.0 0.6 17.3 17.4 23 25 A W H > S+ 0 0 12 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.868 113.4 45.6 -59.9 -40.0 2.9 14.5 17.8 24 26 A H H > S+ 0 0 0 2,-0.2 4,-2.0 3,-0.2 -1,-0.2 0.860 111.8 53.5 -70.2 -41.9 4.7 15.2 14.4 25 27 A L H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.970 113.9 39.3 -56.5 -52.1 4.9 18.9 15.2 26 28 A F H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.757 110.6 60.6 -76.6 -20.3 6.6 18.5 18.5 27 29 A Y H X S+ 0 0 23 -4,-1.2 4,-1.6 -5,-0.3 -1,-0.2 0.934 105.2 48.5 -67.5 -44.1 8.7 15.7 17.2 28 30 A G H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.917 110.7 50.7 -56.9 -44.6 10.1 18.1 14.6 29 31 A Y H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.957 110.9 48.7 -58.6 -50.2 10.8 20.7 17.4 30 32 A G H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.799 109.4 53.9 -53.4 -45.1 12.6 18.1 19.5 31 33 A Y H X S+ 0 0 0 -4,-1.6 4,-1.6 -5,-0.2 -1,-0.2 0.950 109.1 45.1 -65.4 -46.5 14.7 17.0 16.5 32 34 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.910 110.8 55.1 -69.8 -29.6 16.0 20.5 15.6 33 35 A V H X S+ 0 0 0 -4,-2.3 4,-3.2 1,-0.3 -1,-0.2 0.909 107.3 49.7 -65.2 -46.5 16.8 21.2 19.3 34 36 A A H X S+ 0 0 2 -4,-1.9 4,-0.7 1,-0.2 -1,-0.3 0.849 112.4 49.6 -61.1 -31.7 18.9 18.1 19.4 35 37 A Q H < S+ 0 0 29 -4,-1.6 -2,-0.2 2,-0.1 -1,-0.2 0.937 123.0 28.9 -70.0 -44.4 20.6 19.3 16.2 36 38 A D H < S+ 0 0 10 -4,-2.7 680,-2.7 1,-0.1 681,-0.2 0.829 134.0 18.2 -86.0 -40.3 21.4 22.8 17.6 37 39 A R H X S+ 0 0 7 -4,-3.2 4,-2.6 -5,-0.2 5,-0.3 0.016 70.4 135.4-131.9 36.8 21.7 22.6 21.4 38 40 A L H X S+ 0 0 5 -4,-0.7 4,-1.8 1,-0.2 5,-0.1 0.810 78.5 42.4 -60.8 -51.7 22.4 19.0 22.4 39 41 A F H > S+ 0 0 8 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.939 116.0 50.4 -60.9 -42.7 25.3 19.5 24.9 40 42 A Q H > S+ 0 0 6 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.938 113.0 46.9 -58.8 -41.1 23.5 22.5 26.5 41 43 A M H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.857 110.7 51.4 -71.2 -34.1 20.3 20.5 26.8 42 44 A E H X S+ 0 0 0 -4,-1.8 4,-2.1 -5,-0.3 -1,-0.2 0.871 111.8 46.1 -73.5 -33.4 22.0 17.5 28.3 43 45 A M H X S+ 0 0 1 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.901 112.5 51.4 -78.1 -31.0 23.7 19.7 30.9 44 46 A A H X S+ 0 0 0 -4,-2.7 4,-2.8 -5,-0.3 -2,-0.2 0.930 107.9 53.1 -66.2 -44.0 20.4 21.4 31.6 45 47 A R H X S+ 0 0 15 -4,-2.3 4,-0.7 1,-0.2 -2,-0.2 0.945 112.9 42.6 -56.2 -46.5 18.8 18.0 32.1 46 48 A R H X>S+ 0 0 11 -4,-2.1 5,-2.5 2,-0.2 4,-1.2 0.763 112.4 55.2 -67.7 -34.0 21.5 17.0 34.6 47 49 A S H <5S+ 0 0 0 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.928 109.3 46.1 -64.3 -43.3 21.3 20.4 36.3 48 50 A T H <5S+ 0 0 3 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.607 120.7 37.0 -80.1 -7.9 17.5 20.1 36.8 49 51 A Q H <5S- 0 0 32 -4,-0.7 -1,-0.2 -5,-0.2 -2,-0.2 0.488 109.1-115.7-118.9 -7.5 17.6 16.6 38.2 50 52 A G T <5S+ 0 0 0 -4,-1.2 -3,-0.2 -3,-0.3 -4,-0.1 0.903 74.3 126.4 73.3 54.3 20.8 16.8 40.2 51 53 A T < + 0 0 28 -5,-2.5 4,-0.4 1,-0.1 3,-0.3 -0.044 32.1 110.1-131.6 35.3 22.9 14.3 38.2 52 54 A V >> + 0 0 0 -6,-0.5 4,-2.1 1,-0.2 3,-1.2 0.887 68.5 61.9 -74.7 -39.7 26.0 16.5 37.5 53 55 A A H 3> S+ 0 0 0 7,-0.4 263,-2.9 1,-0.3 4,-1.9 0.747 90.6 69.8 -65.4 -22.2 28.4 14.8 39.8 54 56 A E H 34 S+ 0 0 69 -3,-0.3 -1,-0.3 261,-0.3 -2,-0.2 0.847 117.2 21.1 -64.9 -35.1 28.1 11.5 37.8 55 57 A V H <4 S+ 0 0 20 -3,-1.2 -2,-0.2 -4,-0.4 -1,-0.2 0.590 136.0 35.8-107.5 -13.3 29.9 13.1 34.8 56 58 A L H < S- 0 0 40 -4,-2.1 3,-0.3 1,-0.2 -3,-0.2 0.529 97.2-141.7-121.7 -5.7 31.8 16.0 36.6 57 59 A G >< - 0 0 8 -4,-1.9 3,-1.9 -5,-0.3 -1,-0.2 -0.345 47.0 -13.6 94.5-167.6 32.8 14.6 40.0 58 60 A K G > S+ 0 0 173 258,-0.4 3,-1.6 1,-0.3 4,-0.4 0.654 114.1 70.3 -57.9 -32.6 33.1 15.6 43.7 59 61 A D G 3 S+ 0 0 142 -3,-0.3 -1,-0.3 1,-0.3 4,-0.2 0.646 102.7 48.3 -63.7 -15.9 32.8 19.4 43.3 60 62 A F G <> S+ 0 0 36 -3,-1.9 4,-2.2 2,-0.1 -7,-0.4 0.257 78.6 96.8-105.2 8.4 29.1 18.9 42.4 61 63 A V H <> S+ 0 0 13 -3,-1.6 4,-2.8 2,-0.2 5,-0.2 0.955 88.2 45.3 -65.9 -43.8 27.8 16.5 45.1 62 64 A K H > S+ 0 0 158 -4,-0.4 4,-3.2 1,-0.2 5,-0.3 0.946 112.8 52.7 -67.7 -40.5 26.4 19.4 47.3 63 65 A F H > S+ 0 0 34 -4,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.957 110.9 46.4 -53.8 -50.9 24.8 20.9 44.2 64 66 A D H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.941 112.4 49.9 -65.6 -44.3 23.1 17.6 43.3 65 67 A K H X S+ 0 0 41 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.935 110.4 50.8 -59.0 -42.7 21.9 17.0 46.9 66 68 A D H X S+ 0 0 63 -4,-3.2 4,-1.0 -5,-0.2 -2,-0.2 0.922 109.8 50.1 -61.9 -43.8 20.4 20.6 47.0 67 69 A I H >< S+ 0 0 17 -4,-2.4 3,-1.1 -5,-0.3 -2,-0.2 0.978 112.3 46.4 -59.6 -46.9 18.6 20.0 43.7 68 70 A R H >< S+ 0 0 22 -4,-2.3 3,-1.2 1,-0.3 -2,-0.2 0.893 107.0 56.6 -68.2 -34.6 17.1 16.7 44.8 69 71 A R H 3< S+ 0 0 111 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.651 100.1 63.4 -65.3 -21.7 15.9 18.0 48.2 70 72 A N T << S+ 0 0 36 -3,-1.1 2,-0.3 -4,-1.0 -1,-0.2 0.290 105.4 32.3 -92.3 15.8 13.9 20.8 46.5 71 73 A Y < - 0 0 17 -3,-1.2 260,-0.0 -4,-0.1 67,-0.0 -0.945 65.9-129.0-157.9 173.6 11.4 18.7 44.6 72 74 A W >> - 0 0 24 -2,-0.3 3,-1.0 1,-0.1 4,-1.0 -0.865 16.0-164.2-132.5 88.1 9.4 15.5 44.6 73 75 A P H >> S+ 0 0 16 0, 0.0 4,-2.3 0, 0.0 3,-0.7 0.838 85.9 57.5 -47.2 -44.9 9.8 13.5 41.4 74 76 A D H 3> S+ 0 0 103 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.817 102.1 56.6 -58.1 -35.0 6.7 11.2 41.9 75 77 A A H <> S+ 0 0 27 -3,-1.0 4,-1.0 2,-0.2 -1,-0.3 0.843 108.8 46.9 -64.1 -33.4 4.5 14.2 42.2 76 78 A I H < S+ 0 0 17 -4,-1.9 3,-1.9 1,-0.2 -2,-0.2 0.958 106.9 56.5 -68.0 -39.1 2.2 13.5 33.6 81 83 A A H 3< S+ 0 0 86 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.775 103.0 55.2 -66.0 -26.8 0.1 10.4 34.1 82 84 A A T 3< S+ 0 0 83 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.325 82.1 116.0 -84.5 3.2 -3.1 12.4 34.3 83 85 A L < - 0 0 37 -3,-1.9 -3,-0.0 -4,-0.2 -4,-0.0 -0.421 68.6-116.3 -73.4 151.9 -2.6 14.2 30.9 84 86 A S > - 0 0 53 -2,-0.1 4,-2.8 1,-0.1 5,-0.3 -0.382 35.1-100.7 -72.2 162.4 -5.1 13.6 28.1 85 87 A P H > S+ 0 0 113 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.868 121.8 52.7 -56.2 -39.5 -3.7 12.0 24.9 86 88 A E H > S+ 0 0 111 2,-0.2 4,-0.8 1,-0.2 3,-0.3 0.966 113.6 42.2 -63.2 -54.2 -3.5 15.3 23.1 87 89 A D H >> S+ 0 0 37 1,-0.2 4,-1.0 2,-0.2 3,-0.7 0.862 111.7 55.2 -60.2 -38.8 -1.5 17.0 25.9 88 90 A M H 3X S+ 0 0 54 -4,-2.8 4,-2.5 1,-0.2 5,-0.3 0.846 99.1 63.5 -66.1 -29.9 0.7 13.9 26.4 89 91 A S H 3X S+ 0 0 8 -4,-1.5 4,-3.5 -3,-0.3 5,-0.3 0.850 94.8 59.7 -61.9 -39.0 1.6 14.0 22.7 90 92 A I H X S+ 0 0 90 -4,-1.8 4,-1.8 1,-0.2 3,-0.6 0.930 113.7 51.1 -56.6 -43.3 21.8 9.1 14.6 105 107 A V H 3< S+ 0 0 0 -4,-2.8 7,-0.2 1,-0.2 -1,-0.2 0.916 110.3 47.1 -59.4 -46.3 24.5 10.9 16.7 106 108 A N H 3< S+ 0 0 69 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.678 115.1 48.3 -74.3 -5.8 25.3 7.8 18.7 107 109 A T H << S+ 0 0 111 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.799 122.8 30.2 -97.5 -30.6 25.5 5.8 15.5 108 110 A N S >X S+ 0 0 68 -4,-1.8 4,-2.2 -5,-0.2 3,-1.5 -0.483 71.1 151.1-125.0 49.3 27.8 8.3 13.6 109 111 A P H 3> + 0 0 47 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.798 59.7 73.5 -71.7 -24.1 29.9 9.9 16.3 110 112 A E H 34 S+ 0 0 135 1,-0.2 611,-0.1 2,-0.2 -5,-0.0 0.712 119.5 13.0 -61.8 -25.9 32.9 10.7 14.2 111 113 A T H <4 S+ 0 0 81 -3,-1.5 -1,-0.2 -6,-0.1 610,-0.1 0.527 132.9 43.5-120.8 -22.3 31.1 13.5 12.4 112 114 A L H < S+ 0 0 46 -4,-2.2 -2,-0.2 -7,-0.2 -7,-0.1 0.641 78.9 101.5-106.1 -11.1 27.9 14.2 14.5 113 115 A L S < S- 0 0 7 -4,-1.6 5,-0.1 -5,-0.3 10,-0.0 -0.631 78.5-113.8 -79.8 123.0 28.9 14.1 18.2 114 116 A P >> - 0 0 9 0, 0.0 3,-1.6 0, 0.0 4,-0.7 -0.280 26.4-122.1 -47.6 131.5 29.2 17.7 19.7 115 117 A K H >> S+ 0 0 81 603,-3.0 4,-2.3 1,-0.3 3,-0.6 0.762 105.7 65.8 -49.7 -37.4 32.8 18.3 20.6 116 118 A Q H 3> S+ 0 0 9 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.833 92.4 62.6 -62.1 -27.8 32.1 19.0 24.3 117 119 A F H <>>S+ 0 0 0 -3,-1.6 5,-1.8 2,-0.2 4,-0.9 0.921 107.8 43.5 -62.3 -38.1 30.9 15.4 24.8 118 120 A N H X<5S+ 0 0 99 -4,-0.7 3,-1.2 -3,-0.6 -2,-0.2 0.993 114.2 51.2 -69.6 -50.2 34.5 14.3 23.9 119 121 A T H 3<5S+ 0 0 78 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.838 118.2 36.1 -51.0 -47.7 36.0 17.1 26.0 120 122 A F H 3<5S- 0 0 60 -4,-3.5 -1,-0.3 2,-0.1 -2,-0.2 0.482 111.3-123.5 -88.2 -5.4 34.0 16.1 29.1 121 123 A G T <<5S+ 0 0 54 -3,-1.2 2,-0.3 -4,-0.9 -3,-0.2 0.867 70.2 88.6 77.5 44.5 34.1 12.4 28.4 122 124 A F < - 0 0 29 -5,-1.8 -1,-0.2 -6,-0.1 -2,-0.1 -0.920 60.2-126.6-160.3 171.0 30.6 11.1 28.2 123 125 A T - 0 0 77 -2,-0.3 2,-0.1 -5,-0.0 -17,-0.0 -0.934 31.9 -90.7-129.3 158.4 27.8 10.6 25.6 124 126 A P - 0 0 4 0, 0.0 2,-0.2 0, 0.0 -85,-0.0 -0.327 35.0-154.1 -66.8 145.1 24.1 11.6 25.3 125 127 A K - 0 0 122 1,-0.1 2,-0.1 -2,-0.1 -23,-0.0 -0.633 29.3 -86.2-111.1 172.5 21.3 9.4 26.6 126 128 A R - 0 0 132 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 -0.446 38.7-133.6 -81.1 151.9 17.7 9.2 25.5 127 129 A W - 0 0 9 -32,-0.4 -28,-0.1 -2,-0.1 -1,-0.1 -0.732 13.9-164.7-102.7 157.3 14.9 11.4 26.9 128 130 A E >> - 0 0 84 -2,-0.3 4,-1.1 -29,-0.0 3,-0.9 -0.828 45.6 -91.3-127.0 172.3 11.4 10.7 28.1 129 131 A P H 3> S+ 0 0 9 0, 0.0 4,-2.3 0, 0.0 3,-0.5 0.808 123.7 63.1 -48.5 -36.4 8.5 13.1 28.7 130 132 A F H 3> S+ 0 0 7 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.900 101.4 51.1 -63.7 -40.8 9.6 13.4 32.4 131 133 A D H <> S+ 0 0 13 -3,-0.9 4,-1.0 2,-0.2 -1,-0.3 0.767 109.1 49.8 -63.6 -35.5 12.9 14.9 31.3 132 134 A V H X S+ 0 0 6 -4,-1.1 4,-1.0 -3,-0.5 3,-0.4 0.910 111.7 47.9 -69.8 -43.2 11.2 17.5 29.1 133 135 A A H >X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 3,-0.6 0.907 107.6 57.3 -63.9 -40.5 8.8 18.5 31.9 134 136 A M H 3X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.701 94.9 64.6 -66.8 -22.5 11.8 18.8 34.3 135 137 A I H 3X S+ 0 0 5 -4,-1.0 4,-1.3 -3,-0.4 -1,-0.2 0.972 110.9 37.8 -59.6 -52.0 13.6 21.3 32.0 136 138 A F H <<>S+ 0 0 4 -4,-1.0 5,-0.9 -3,-0.6 4,-0.5 0.928 117.1 50.6 -65.3 -41.7 10.8 23.8 32.6 137 139 A V H X>S+ 0 0 1 -4,-1.7 5,-3.8 1,-0.3 4,-0.7 0.884 114.0 44.8 -64.3 -46.2 10.2 22.8 36.4 138 140 A G H <5S+ 0 0 4 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.631 120.9 34.1 -64.0 -35.2 13.9 23.2 37.2 139 141 A T T <5S+ 0 0 0 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.026 132.1 21.2-119.9 21.7 14.7 26.4 35.5 140 142 A M T 45S+ 0 0 10 -3,-0.5 -3,-0.2 -4,-0.5 -2,-0.1 0.393 130.1 26.8-151.1 -43.3 11.5 28.3 35.9 141 143 A A T X> + 0 0 9 -2,-0.3 4,-2.5 310,-0.1 3,-0.7 0.110 40.0 133.2-140.1 31.6 13.6 34.1 53.1 150 152 A E H 3> S+ 0 0 0 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.776 71.4 50.6 -56.4 -39.0 11.0 33.6 55.9 151 153 A I H 3> S+ 0 0 33 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.934 113.1 44.9 -66.9 -46.5 13.4 31.8 58.2 152 154 A D H <> S+ 0 0 78 -3,-0.7 4,-2.1 1,-0.2 -2,-0.2 0.864 108.6 57.7 -67.3 -36.3 16.1 34.5 57.9 153 155 A N H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.882 105.9 50.9 -54.8 -38.9 13.4 37.2 58.3 154 156 A L H X S+ 0 0 52 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.912 108.0 51.7 -70.0 -41.3 12.6 35.6 61.7 155 157 A A H X S+ 0 0 44 -4,-1.8 4,-1.4 1,-0.2 -1,-0.2 0.878 111.6 46.9 -61.0 -39.4 16.2 35.6 62.7 156 158 A L H X S+ 0 0 1 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.914 111.6 51.3 -63.1 -47.2 16.4 39.4 61.9 157 159 A L H X S+ 0 0 2 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.873 109.3 50.0 -59.8 -41.9 13.1 40.1 63.8 158 160 A T H X S+ 0 0 70 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.858 110.6 50.4 -65.1 -35.4 14.4 38.3 66.8 159 161 A A H X S+ 0 0 20 -4,-1.4 4,-1.7 1,-0.2 -2,-0.2 0.908 110.0 49.1 -76.7 -30.4 17.6 40.3 66.7 160 162 A L H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.781 108.1 55.7 -75.1 -28.9 15.7 43.6 66.4 161 163 A K H X S+ 0 0 56 -4,-1.5 4,-1.1 2,-0.2 -1,-0.2 0.824 108.0 47.7 -71.5 -34.7 13.6 42.5 69.4 162 164 A D H < S+ 0 0 136 -4,-1.4 -2,-0.2 2,-0.2 -1,-0.2 0.848 117.1 43.5 -73.2 -38.9 16.7 42.0 71.5 163 165 A K H < S+ 0 0 117 -4,-1.7 -2,-0.2 1,-0.1 -3,-0.2 0.927 131.5 17.5 -73.1 -50.1 18.1 45.4 70.5 164 166 A Y H < S- 0 0 57 -4,-2.6 4,-0.4 1,-0.3 -3,-0.2 0.289 109.9-107.0-110.1 1.7 15.0 47.6 70.7 165 167 A G X - 0 0 34 -4,-1.1 4,-3.1 3,-0.2 5,-0.3 0.087 47.7 -60.9 90.6 162.5 12.7 45.6 72.8 166 168 A V H > S+ 0 0 103 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.776 129.3 33.6 -52.1 -57.1 9.5 43.7 71.8 167 169 A S H > S+ 0 0 100 2,-0.2 4,-1.0 1,-0.1 -1,-0.2 0.798 122.7 47.1 -74.0 -31.7 7.2 46.4 70.4 168 170 A Q H > S+ 0 0 76 -4,-0.4 4,-1.9 2,-0.2 -2,-0.2 0.818 105.4 58.1 -77.2 -38.1 10.0 48.5 68.9 169 171 A G H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 3,-0.2 0.951 108.0 49.2 -59.6 -40.2 11.8 45.6 67.3 170 172 A M H X S+ 0 0 11 -4,-1.1 4,-2.0 -5,-0.3 -1,-0.2 0.822 109.3 50.0 -65.7 -41.1 8.6 44.9 65.4 171 173 A A H < S+ 0 0 39 -4,-1.0 446,-0.3 2,-0.2 4,-0.3 0.812 111.0 49.4 -73.3 -27.3 8.1 48.5 64.2 172 174 A V H >X S+ 0 0 2 -4,-1.9 3,-2.4 -3,-0.2 4,-2.3 0.964 108.0 54.5 -74.3 -39.2 11.8 48.6 63.0 173 175 A F H 3X S+ 0 0 1 -4,-2.5 4,-2.4 1,-0.3 3,-0.3 0.888 107.5 50.8 -51.4 -45.4 11.2 45.3 61.1 174 176 A N H 3< S+ 0 0 26 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.566 108.4 52.8 -72.1 -13.7 8.3 47.1 59.5 175 177 A Q H <4 S+ 0 0 2 -3,-2.4 3,-0.3 -4,-0.3 -1,-0.2 0.798 117.4 35.8 -85.6 -36.4 10.6 49.9 58.6 176 178 A L H < S+ 0 0 2 -4,-2.3 -2,-0.2 -3,-0.3 -3,-0.2 0.747 133.7 22.3 -83.9 -36.6 13.2 47.7 56.9 177 179 A K S < S- 0 0 7 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.1 -0.628 81.0-173.8-133.7 67.3 10.9 45.0 55.3 178 180 A W - 0 0 13 -3,-0.3 287,-0.2 -2,-0.1 3,-0.1 -0.429 26.0-136.8 -63.4 158.1 7.5 46.7 55.0 179 181 A L S S- 0 0 15 1,-0.2 278,-0.7 -2,-0.1 2,-0.3 0.905 86.2 -0.7 -77.1 -54.6 4.6 44.5 53.8 180 182 A V - 0 0 32 276,-0.2 -1,-0.2 284,-0.0 286,-0.0 -0.957 58.8-157.8-134.8 153.5 3.3 47.2 51.4 181 183 A N > - 0 0 13 -2,-0.3 3,-1.7 274,-0.2 273,-0.2 -0.928 10.5-153.6-133.3 112.3 4.4 50.8 50.5 182 184 A P T 3 S+ 0 0 62 0, 0.0 284,-0.1 0, 0.0 -1,-0.1 0.516 91.1 60.9 -65.4 -17.6 1.6 52.9 49.0 183 185 A S T 3 S+ 0 0 55 282,-0.1 283,-0.1 2,-0.1 3,-0.0 0.338 73.9 122.9 -90.5 2.1 4.0 55.1 47.1 184 186 A A S < S- 0 0 13 -3,-1.7 283,-0.2 281,-0.3 270,-0.1 -0.378 71.8-111.9 -60.8 134.2 5.5 52.3 45.0 185 187 A P - 0 0 28 0, 0.0 265,-0.7 0, 0.0 2,-0.3 -0.466 40.9-157.3 -63.2 130.9 5.2 52.9 41.2 186 188 A T B -j 450 0B 36 263,-0.1 266,-0.2 1,-0.1 259,-0.1 -0.915 26.9-134.8-121.1 147.8 2.7 50.3 39.9 187 189 A T S S+ 0 0 18 263,-2.3 2,-0.6 -2,-0.3 258,-0.3 0.836 100.3 56.2 -70.3 -31.5 2.2 48.9 36.4 188 190 A I S S- 0 0 2 263,-2.4 265,-0.5 262,-0.3 -1,-0.1 -0.859 93.9-126.0-100.7 121.3 -1.6 49.3 36.8 189 191 A A >> - 0 0 35 -2,-0.6 3,-1.7 1,-0.1 4,-1.4 -0.271 19.0-116.8 -61.6 152.7 -2.7 53.0 37.7 190 192 A V T 34 S+ 0 0 83 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.891 112.0 66.7 -64.1 -33.5 -4.8 53.5 40.8 191 193 A Q T 34 S+ 0 0 121 1,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.661 102.9 48.0 -58.0 -22.6 -7.6 54.9 38.7 192 194 A E T <4 S- 0 0 60 -3,-1.7 2,-0.3 1,-0.3 -2,-0.2 0.921 125.4 -51.0 -87.6 -51.2 -8.1 51.3 37.2 193 195 A S < - 0 0 43 -4,-1.4 260,-0.4 -5,-0.0 -1,-0.3 -0.975 40.7-140.1-171.7 170.2 -8.0 49.2 40.4 194 196 A N - 0 0 88 -2,-0.3 260,-0.2 258,-0.1 259,-0.0 -0.860 41.2 -89.8-136.7 165.1 -6.3 48.4 43.6 195 197 A Y - 0 0 10 258,-2.8 238,-0.1 -2,-0.3 237,-0.1 -0.744 32.6-149.8 -81.3 133.4 -5.7 45.1 45.3 196 198 A P + 0 0 85 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.592 62.0 91.5 -78.3 -21.3 -8.5 44.3 47.7 197 199 A L - 0 0 50 235,-0.1 2,-0.4 257,-0.0 -2,-0.1 -0.517 53.1-160.3 -84.0 155.0 -6.8 42.2 50.4 198 200 A K - 0 0 156 -2,-0.2 2,-0.3 257,-0.0 257,-0.0 -0.939 14.1-152.2-129.9 138.4 -5.3 43.5 53.6 199 201 A F - 0 0 45 -2,-0.4 2,-0.4 209,-0.1 212,-0.1 -0.866 20.7-104.2-116.5 153.7 -2.7 41.5 55.6 200 202 A N - 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0 0 36 -2,-0.4 4,-2.9 -267,-0.2 5,-0.2 -0.557 37.7-102.3 -90.5 170.9 7.1 54.8 16.4 486 279 B A H > S+ 0 0 20 -267,-0.4 4,-2.5 2,-0.2 5,-0.2 0.866 124.4 55.1 -57.3 -43.0 8.6 51.3 16.5 487 280 B D H > S+ 0 0 110 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.947 110.9 44.4 -62.0 -38.2 12.0 52.8 16.0 488 281 B Q H > S+ 0 0 67 2,-0.2 4,-1.3 1,-0.2 -2,-0.2 0.950 111.3 53.1 -73.5 -37.6 11.5 55.0 19.1 489 282 B A H < S+ 0 0 0 -4,-2.9 4,-0.3 1,-0.2 3,-0.3 0.842 111.6 46.7 -62.1 -38.5 10.1 52.1 21.1 490 283 B W H >X S+ 0 0 15 -4,-2.5 3,-2.2 1,-0.2 4,-0.6 0.892 104.3 62.1 -69.5 -40.9 13.2 50.0 20.2 491 284 B D H >X S+ 0 0 49 -4,-2.2 4,-1.9 1,-0.3 3,-0.6 0.802 86.7 72.6 -58.5 -25.3 15.5 53.0 21.1 492 285 B V H 3X S+ 0 0 3 -4,-1.3 4,-2.3 -3,-0.3 -1,-0.3 0.801 90.1 61.9 -58.6 -28.4 14.2 52.9 24.8 493 286 B I H <> S+ 0 0 2 -3,-2.2 4,-1.8 -4,-0.3 -1,-0.3 0.896 104.5 46.8 -62.6 -46.9 16.3 49.7 25.1 494 287 B R H X S+ 0 0 52 -4,-1.9 3,-1.3 1,-0.2 4,-0.8 0.957 116.0 44.6 -62.7 -49.2 18.7 54.6 26.8 496 289 B T H >< S+ 0 0 2 -4,-2.3 3,-0.6 1,-0.3 -1,-0.2 0.862 107.0 61.9 -65.1 -32.9 17.6 52.4 29.7 497 290 B S H 3< S+ 0 0 6 -4,-1.8 188,-2.3 -5,-0.3 -1,-0.3 0.712 112.7 36.2 -54.0 -38.3 20.6 50.1 29.2 498 291 B R H << S+ 0 0 53 -3,-1.3 39,-3.1 -4,-0.7 2,-0.4 0.380 90.1 115.7-100.6 0.5 22.9 53.0 29.9 499 292 B Q B << -Z 536 0K 22 -4,-0.8 2,-0.3 -3,-0.6 37,-0.2 -0.519 63.0-131.3 -82.3 122.1 21.1 54.9 32.6 500 293 B D - 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0 0 74 -746,-3.2 2,-0.3 1,-0.4 -745,-0.2 0.610 70.0 -4.1-111.9 -21.5 18.7 28.6 3.5 756 549 B S E -A 9 0A 55 -747,-1.2 -747,-2.3 2,-0.0 -1,-0.4 -0.975 55.9-150.5-164.4 166.2 17.9 24.8 3.7 757 550 B Q E -A 8 0A 91 -2,-0.3 2,-0.4 -749,-0.2 -749,-0.2 -0.996 6.5-175.2-144.8 140.8 15.2 22.2 4.0 758 551 B E E -A 7 0A 63 -751,-2.0 -751,-3.0 -2,-0.3 2,-0.4 -0.989 9.8-160.1-138.8 132.4 15.0 18.7 5.5 759 552 B V E -A 6 0A 56 -2,-0.4 2,-0.3 -753,-0.2 -753,-0.2 -0.975 6.5-168.6-119.4 136.2 11.9 16.4 5.1 760 553 B L E -A 5 0A 19 -755,-2.8 -755,-2.5 -2,-0.4 2,-0.5 -0.907 10.7-156.1-119.4 149.4 11.2 13.5 7.5 761 554 B H E +A 4 0A 126 -2,-0.3 2,-0.3 -757,-0.2 -757,-0.2 -0.976 31.2 155.2-126.6 111.3 8.7 10.7 7.1 762 555 B V - 0 0 33 -759,-3.2 2,-0.4 -2,-0.5 -2,-0.1 -0.993 27.1-160.8-139.8 144.6 7.7 9.1 10.4 763 556 B Q 0 0 116 -2,-0.3 -760,-0.1 -739,-0.0 -2,-0.0 -0.995 360.0 360.0-128.3 140.0 4.9 7.3 11.9 764 557 B R 0 0 171 -2,-0.4 -740,-0.0 0, 0.0 -671,-0.0 -0.331 360.0 360.0 -67.1 360.0 4.1 6.9 15.6