==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC RESISTANCE 16-MAR-95 1PNK . COMPND 2 MOLECULE: PENICILLIN AMIDOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.J.DUGGLEBY,P.C.E.MOODY . 750 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28506.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 484 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 . 123 16.4 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 . 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 . 34 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 198 26.4 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 2 2 2 0 1 4 1 3 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 . 6 4 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 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 0 100 0, 0.0 19,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 159.9 1.0 13.4 4.4 2 4 A S + 0 0 72 1,-0.2 18,-0.2 17,-0.1 19,-0.2 0.640 360.0 55.3 -84.1 -21.8 0.5 12.8 8.1 3 5 A S S S+ 0 0 26 17,-0.1 746,-2.9 747,-0.1 2,-0.4 0.497 90.7 102.0 -88.6 -17.5 3.9 11.1 8.4 4 6 A E E -A 748 0A 69 744,-0.2 2,-0.5 742,-0.0 16,-0.4 -0.589 44.7-179.7 -81.9 132.1 5.6 14.1 6.9 5 7 A I E -A 747 0A 0 742,-2.9 742,-2.5 -2,-0.4 2,-0.5 -0.966 11.1-163.0-126.4 108.5 7.6 16.7 8.8 6 8 A K E -AB 746 18A 53 12,-2.2 12,-2.2 -2,-0.5 2,-0.5 -0.873 2.1-164.3 -98.2 129.4 9.1 19.5 6.7 7 9 A I E -AB 745 17A 2 738,-3.7 738,-1.7 -2,-0.5 2,-0.5 -0.947 6.6-176.7-116.7 106.3 12.0 21.5 8.4 8 10 A V E -AB 744 16A 0 8,-2.2 8,-2.0 -2,-0.5 2,-0.4 -0.910 8.5-159.6-103.9 124.3 12.9 24.9 6.8 9 11 A R E -AB 743 15A 27 734,-2.1 733,-3.0 -2,-0.5 734,-1.1 -0.844 12.1-141.7-101.1 140.1 15.8 26.9 8.3 10 12 A D E > -A 741 0A 0 4,-2.0 3,-2.7 -2,-0.4 731,-0.2 -0.231 40.8 -77.5 -89.3-173.4 16.1 30.7 7.6 11 13 A E T 3 S+ 0 0 67 729,-0.7 730,-0.1 1,-0.3 -1,-0.1 0.666 134.1 47.4 -58.7 -14.0 19.1 32.9 6.9 12 14 A Y T 3 S- 0 0 60 2,-0.1 689,-0.5 688,-0.0 -1,-0.3 0.361 121.5-105.2-107.5 2.6 19.9 32.8 10.7 13 15 A G < + 0 0 2 -3,-2.7 -2,-0.1 1,-0.3 701,-0.1 0.475 67.6 155.0 89.5 0.7 19.4 29.1 11.0 14 16 A M - 0 0 0 -5,-0.1 -4,-2.0 1,-0.1 -1,-0.3 -0.599 38.4-133.1 -72.1 121.9 16.1 29.5 12.7 15 17 A P E -B 9 0A 0 0, 0.0 215,-2.0 0, 0.0 2,-0.4 -0.440 16.6-163.0 -80.8 142.1 14.0 26.4 12.2 16 18 A H E -Bc 8 230A 0 -8,-2.0 -8,-2.2 -2,-0.2 2,-0.5 -0.991 11.8-148.4-123.0 123.3 10.3 26.4 11.1 17 19 A I E -Bc 7 231A 0 213,-2.2 215,-3.7 -2,-0.4 2,-0.5 -0.876 11.5-172.1-108.0 127.0 8.3 23.2 11.5 18 20 A Y E +Bc 6 232A 24 -12,-2.2 -12,-2.2 -2,-0.5 2,-0.3 -0.985 26.7 143.5-118.4 115.8 5.4 22.1 9.2 19 21 A A - 0 0 5 213,-1.6 215,-0.4 -2,-0.5 -14,-0.1 -0.971 47.1-135.4-155.3 156.4 3.5 19.1 10.4 20 22 A N S S+ 0 0 106 -16,-0.4 2,-0.3 -2,-0.3 214,-0.2 0.645 82.3 31.3 -95.7 -19.6 -0.1 17.9 10.4 21 23 A D S > S- 0 0 60 -19,-0.2 4,-2.6 212,-0.1 5,-0.1 -0.860 82.2-104.8-136.7 172.1 -0.6 16.7 13.9 22 24 A T H > S+ 0 0 22 -2,-0.3 4,-2.7 2,-0.2 5,-0.3 0.895 116.0 49.0 -60.8 -54.5 0.6 17.4 17.4 23 25 A W H > S+ 0 0 13 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.856 115.5 44.6 -56.8 -43.1 3.0 14.4 17.8 24 26 A H H > S+ 0 0 0 2,-0.2 4,-1.8 3,-0.2 -1,-0.2 0.837 112.6 52.7 -67.0 -44.7 4.6 15.1 14.4 25 27 A L H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.947 114.6 39.9 -58.4 -50.6 4.8 18.9 15.2 26 28 A F H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.732 110.9 59.4 -73.4 -21.9 6.6 18.4 18.6 27 29 A Y H X S+ 0 0 25 -4,-1.2 4,-2.0 -5,-0.3 -1,-0.2 0.930 105.5 48.9 -67.3 -44.5 8.7 15.7 17.1 28 30 A G H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.926 112.5 48.5 -55.1 -53.6 10.1 18.2 14.5 29 31 A Y H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.949 111.6 48.7 -54.2 -57.7 10.8 20.7 17.4 30 32 A G H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.823 110.2 53.6 -47.4 -44.0 12.6 18.0 19.5 31 33 A Y H X S+ 0 0 1 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.934 109.6 44.3 -61.8 -53.2 14.7 17.0 16.5 32 34 A V H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.866 110.8 55.7 -65.5 -35.8 16.1 20.5 15.6 33 35 A V H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.887 107.8 48.4 -60.8 -42.1 16.8 21.2 19.3 34 36 A A H X S+ 0 0 2 -4,-1.7 4,-0.6 1,-0.2 -1,-0.2 0.800 112.9 50.2 -66.8 -31.7 18.9 18.0 19.4 35 37 A Q H < S+ 0 0 29 -4,-1.5 -2,-0.2 2,-0.1 -1,-0.2 0.927 123.0 28.1 -67.2 -50.0 20.6 19.3 16.2 36 38 A D H < S+ 0 0 10 -4,-2.9 667,-2.9 1,-0.1 668,-0.2 0.834 133.7 18.9 -79.1 -43.8 21.4 22.8 17.6 37 39 A R H X + 0 0 6 -4,-3.0 4,-2.8 -5,-0.3 5,-0.2 -0.101 68.6 134.5-130.6 42.5 21.8 22.5 21.4 38 40 A L H X S+ 0 0 4 -4,-0.6 4,-2.2 2,-0.2 5,-0.1 0.852 78.8 44.4 -64.3 -45.0 22.4 18.9 22.5 39 41 A F H > S+ 0 0 9 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.932 116.1 48.8 -65.0 -44.1 25.3 19.5 25.0 40 42 A Q H > S+ 0 0 4 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.928 114.6 45.3 -56.6 -48.6 23.4 22.5 26.5 41 43 A M H X S+ 0 0 2 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.835 111.8 51.6 -63.4 -39.4 20.2 20.5 26.8 42 44 A E H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.893 113.1 44.5 -63.9 -42.9 22.0 17.5 28.2 43 45 A M H X S+ 0 0 1 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.874 112.2 53.1 -72.3 -35.4 23.7 19.7 30.9 44 46 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.3 -2,-0.2 0.862 107.3 52.8 -66.5 -39.9 20.4 21.4 31.6 45 47 A R H X S+ 0 0 14 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.926 111.9 43.8 -64.5 -43.9 18.8 18.0 32.1 46 48 A R H X>S+ 0 0 11 -4,-2.1 5,-3.3 2,-0.2 4,-1.1 0.832 112.6 53.2 -65.5 -31.4 21.5 17.0 34.7 47 49 A S H <5S+ 0 0 0 -4,-1.9 -1,-0.2 3,-0.2 -2,-0.2 0.920 110.1 46.9 -66.7 -46.3 21.3 20.4 36.5 48 50 A T H <5S+ 0 0 4 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.640 120.6 37.6 -76.1 -14.9 17.4 20.2 36.9 49 51 A Q H <5S- 0 0 29 -4,-0.9 -1,-0.2 -5,-0.1 -2,-0.2 0.493 110.8-114.0-115.0 -7.4 17.5 16.5 38.2 50 52 A G T <5S+ 0 0 0 -4,-1.1 -3,-0.2 -5,-0.2 -4,-0.1 0.934 74.7 128.4 72.5 51.3 20.7 16.8 40.3 51 53 A T >< + 0 0 27 -5,-3.3 4,-0.5 -6,-0.1 3,-0.3 0.040 30.9 107.1-124.6 28.2 22.9 14.4 38.2 52 54 A V H >> + 0 0 0 -6,-0.6 4,-3.2 1,-0.2 3,-0.8 0.863 69.7 62.2 -75.1 -38.2 26.0 16.5 37.6 53 55 A A H 3> S+ 0 0 0 7,-0.4 250,-3.0 3,-0.3 4,-2.8 0.775 92.8 69.0 -60.4 -29.5 28.4 14.7 40.0 54 56 A E H 34 S+ 0 0 67 -3,-0.3 -1,-0.2 248,-0.3 -2,-0.2 0.877 119.3 16.4 -55.1 -46.9 28.0 11.5 37.9 55 57 A V H << S+ 0 0 18 -3,-0.8 -2,-0.2 -4,-0.5 -1,-0.2 0.717 137.3 39.4 -99.3 -27.6 29.9 13.0 34.9 56 58 A L H < S- 0 0 39 -4,-3.2 3,-0.3 1,-0.2 -3,-0.3 0.674 96.4-142.8-104.6 -13.8 31.6 15.9 36.7 57 59 A G >< - 0 0 7 -4,-2.8 3,-2.1 -5,-0.3 -1,-0.2 -0.413 45.1 -11.8 102.7-176.6 32.7 14.7 40.1 58 60 A K G > S+ 0 0 162 245,-0.5 3,-1.2 1,-0.3 4,-0.4 0.610 115.2 66.9 -43.1 -41.2 33.1 15.5 43.7 59 61 A D G 3 S+ 0 0 146 -3,-0.3 4,-0.3 1,-0.3 -1,-0.3 0.659 101.2 49.6 -63.2 -26.6 32.6 19.3 43.4 60 62 A F G <> S+ 0 0 39 -3,-2.1 4,-2.7 1,-0.1 -7,-0.4 0.254 79.2 95.6 -98.3 5.7 28.9 18.8 42.4 61 63 A V H <> S+ 0 0 15 -3,-1.2 4,-2.9 2,-0.2 5,-0.2 0.929 89.5 45.3 -59.7 -49.3 27.8 16.4 45.2 62 64 A K H > S+ 0 0 161 -4,-0.4 4,-2.7 2,-0.2 5,-0.2 0.952 114.7 49.2 -60.5 -45.7 26.4 19.3 47.4 63 65 A F H > S+ 0 0 40 -4,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.921 112.1 48.4 -54.5 -50.3 24.7 20.9 44.3 64 66 A D H X S+ 0 0 1 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.905 112.6 47.9 -59.3 -50.0 23.1 17.5 43.3 65 67 A K H X S+ 0 0 43 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.884 111.5 50.7 -59.9 -43.9 21.9 16.9 46.9 66 68 A D H X S+ 0 0 75 -4,-2.7 4,-0.7 -5,-0.2 -2,-0.2 0.915 110.9 48.7 -61.4 -46.2 20.4 20.5 47.0 67 69 A I H >< S+ 0 0 31 -4,-2.5 3,-1.3 -5,-0.2 -2,-0.2 0.967 112.8 47.2 -58.6 -50.8 18.6 20.0 43.7 68 70 A R H >< S+ 0 0 17 -4,-2.4 3,-1.3 1,-0.3 -2,-0.2 0.876 108.2 55.3 -60.7 -39.8 17.1 16.6 44.8 69 71 A R H 3< S+ 0 0 108 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.597 99.7 63.6 -65.6 -17.0 15.9 18.0 48.2 70 72 A N T << S+ 0 0 36 -3,-1.3 2,-0.3 -4,-0.7 -1,-0.2 0.314 105.8 35.0 -93.5 6.8 13.9 20.8 46.5 71 73 A Y < - 0 0 19 -3,-1.3 247,-0.0 -4,-0.2 0, 0.0 -0.968 65.5-129.8-153.1 170.4 11.4 18.6 44.6 72 74 A W >> - 0 0 29 -2,-0.3 3,-1.2 1,-0.1 4,-1.0 -0.906 16.6-165.8-124.3 94.7 9.3 15.4 44.7 73 75 A P H >> S+ 0 0 16 0, 0.0 4,-2.1 0, 0.0 3,-0.8 0.858 87.1 57.8 -49.4 -44.7 9.8 13.4 41.4 74 76 A D H 3> S+ 0 0 112 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.809 101.5 56.0 -57.6 -37.0 6.8 11.2 42.1 75 77 A A H <> S+ 0 0 26 -3,-1.2 4,-0.9 1,-0.2 -1,-0.3 0.744 108.1 48.6 -67.0 -31.3 4.5 14.3 42.2 76 78 A I H < S+ 0 0 17 -4,-1.6 3,-2.2 1,-0.2 -2,-0.2 0.942 108.5 53.8 -68.2 -45.7 2.2 13.5 33.6 81 83 A A H 3< S+ 0 0 88 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.806 104.8 56.4 -58.6 -29.6 0.1 10.3 34.0 82 84 A A T 3< S+ 0 0 86 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.450 84.0 115.4 -84.2 -3.1 -3.0 12.4 34.3 83 85 A L < - 0 0 36 -3,-2.2 -3,-0.0 -4,-0.2 -4,-0.0 -0.345 69.5-114.9 -73.0 154.5 -2.5 14.2 31.0 84 86 A S > - 0 0 54 1,-0.1 4,-3.7 -2,-0.1 5,-0.2 -0.385 32.1-107.2 -76.2 156.3 -4.9 13.8 28.1 85 87 A P H > S+ 0 0 110 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.819 121.7 51.1 -57.3 -37.0 -3.6 12.1 25.0 86 88 A E H > S+ 0 0 73 2,-0.2 4,-0.9 1,-0.1 3,-0.2 0.914 116.1 41.8 -67.7 -43.7 -3.5 15.4 23.0 87 89 A D H >> S+ 0 0 33 1,-0.2 4,-1.0 2,-0.2 3,-0.7 0.929 113.1 53.3 -64.7 -45.7 -1.5 17.0 26.0 88 90 A M H 3X S+ 0 0 49 -4,-3.7 4,-2.3 1,-0.2 -1,-0.2 0.799 99.3 64.9 -57.0 -35.8 0.7 13.9 26.4 89 91 A S H 3X S+ 0 0 12 -4,-1.4 4,-4.4 -5,-0.2 5,-0.4 0.827 95.0 58.3 -56.7 -40.8 1.6 14.1 22.6 90 92 A I H X S+ 0 0 87 -4,-1.5 4,-1.5 1,-0.2 3,-0.6 0.867 114.2 49.2 -58.2 -43.5 22.0 9.1 14.6 105 107 A V H 3< S+ 0 0 0 -4,-2.0 7,-0.3 1,-0.2 8,-0.2 0.892 112.3 47.1 -59.8 -46.1 24.6 11.0 16.7 106 108 A N H 3< S+ 0 0 67 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.564 113.5 50.9 -73.9 -12.4 25.3 7.8 18.7 107 109 A T H << S+ 0 0 112 -4,-0.8 -2,-0.2 -3,-0.6 -1,-0.2 0.666 124.2 25.3 -91.0 -30.6 25.5 5.9 15.4 108 110 A N >X + 0 0 54 -4,-1.5 4,-1.8 -5,-0.1 3,-1.3 -0.474 67.5 155.0-143.8 64.1 28.0 8.3 13.8 109 111 A P T 34 + 0 0 49 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.451 62.6 77.0 -73.4 -4.2 29.9 10.0 16.5 110 112 A E T 34 S+ 0 0 145 1,-0.1 598,-0.1 2,-0.1 -5,-0.0 0.626 119.6 9.4 -83.1 -13.4 32.9 10.7 14.3 111 113 A T T <4 S+ 0 0 83 -3,-1.3 -1,-0.1 -6,-0.2 597,-0.1 0.469 132.4 44.6-136.3 -16.8 31.0 13.5 12.7 112 114 A L S < S+ 0 0 41 -4,-1.8 -7,-0.1 -7,-0.3 -2,-0.1 0.658 79.7 102.4-110.0 -18.5 27.8 14.1 14.6 113 115 A L S S- 0 0 4 -4,-0.3 5,-0.1 -8,-0.2 -11,-0.0 -0.619 79.3-112.3 -75.1 124.5 28.8 14.1 18.2 114 116 A P >> - 0 0 9 0, 0.0 3,-1.7 0, 0.0 4,-0.8 -0.220 26.7-122.1 -49.2 128.9 29.1 17.6 19.8 115 117 A K H >> S+ 0 0 72 590,-3.4 4,-1.7 1,-0.2 3,-0.9 0.837 106.6 64.3 -45.4 -40.0 32.7 18.2 20.6 116 118 A Q H 3> S+ 0 0 9 1,-0.3 4,-3.4 2,-0.2 -1,-0.2 0.781 91.8 62.1 -60.9 -27.5 32.0 18.8 24.4 117 119 A F H <>>S+ 0 0 1 -3,-1.7 5,-2.4 1,-0.2 4,-0.7 0.904 108.0 45.0 -65.2 -38.2 30.8 15.2 24.9 118 120 A N H X<5S+ 0 0 94 -3,-0.9 3,-0.6 -4,-0.8 -2,-0.2 0.942 114.8 48.6 -65.7 -50.0 34.3 14.2 23.9 119 121 A T H 3<5S+ 0 0 79 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.2 0.893 118.0 39.1 -53.6 -50.3 35.8 17.0 26.2 120 122 A F H 3<5S- 0 0 54 -4,-3.4 -1,-0.2 2,-0.1 -2,-0.2 0.525 110.6-125.1 -81.4 -9.8 33.7 16.0 29.2 121 123 A G T <<5S+ 0 0 47 -4,-0.7 2,-0.3 -3,-0.6 -3,-0.2 0.839 70.6 89.4 67.9 45.0 34.1 12.3 28.5 122 124 A F < - 0 0 26 -5,-2.4 -1,-0.3 -6,-0.1 -2,-0.1 -0.919 59.9-126.4-155.4 176.0 30.5 11.1 28.3 123 125 A T - 0 0 81 -2,-0.3 2,-0.1 -3,-0.1 -17,-0.0 -0.932 29.2 -88.9-135.9 157.1 27.7 10.6 25.9 124 126 A P - 0 0 6 0, 0.0 2,-0.3 0, 0.0 -85,-0.0 -0.285 34.3-156.2 -65.7 141.6 24.1 11.5 25.4 125 127 A K - 0 0 126 -2,-0.1 2,-0.1 1,-0.1 -23,-0.0 -0.749 29.5 -88.9-111.9 162.2 21.2 9.4 26.7 126 128 A R - 0 0 129 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 -0.341 39.3-131.0 -78.0 152.2 17.6 9.2 25.5 127 129 A W - 0 0 8 -32,-0.4 -28,-0.1 -2,-0.1 -1,-0.1 -0.721 15.4-164.4-102.3 153.5 14.9 11.4 26.8 128 130 A E >> - 0 0 88 -2,-0.3 3,-1.4 -29,-0.0 4,-1.2 -0.854 44.1 -93.8-131.5 163.2 11.4 10.7 28.2 129 131 A P H 3> S+ 0 0 8 0, 0.0 4,-2.0 0, 0.0 3,-0.3 0.837 123.5 60.7 -46.2 -39.3 8.5 13.0 28.8 130 132 A F H 3> S+ 0 0 6 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.848 102.1 53.6 -57.1 -41.0 9.6 13.4 32.5 131 133 A D H <> S+ 0 0 13 -3,-1.4 4,-1.1 2,-0.2 -1,-0.2 0.854 108.7 47.6 -62.5 -41.6 12.9 14.9 31.3 132 134 A V H X S+ 0 0 5 -4,-1.2 4,-1.1 -3,-0.3 -2,-0.2 0.848 112.7 48.7 -67.0 -42.6 11.2 17.6 29.1 133 135 A A H X S+ 0 0 1 -4,-2.0 4,-2.4 1,-0.2 3,-0.4 0.921 107.3 56.1 -64.8 -44.8 8.8 18.6 31.9 134 136 A M H X S+ 0 0 0 -4,-2.2 4,-3.2 1,-0.2 -1,-0.2 0.726 98.1 62.5 -60.4 -31.3 11.8 18.8 34.4 135 137 A I H X S+ 0 0 5 -4,-1.1 4,-1.2 2,-0.2 -1,-0.2 0.941 112.4 36.6 -60.7 -50.7 13.6 21.4 32.1 136 138 A F H X>S+ 0 0 2 -4,-1.1 4,-1.7 -3,-0.4 5,-1.2 0.919 118.8 49.5 -67.9 -49.3 10.7 23.8 32.6 137 139 A V H <>S+ 0 0 3 -4,-2.4 5,-1.8 1,-0.2 4,-0.4 0.945 114.5 44.7 -56.6 -52.6 10.1 22.8 36.3 138 140 A G H <5S+ 0 0 3 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.713 123.2 31.7 -67.0 -24.7 13.8 23.2 37.2 139 141 A T H <5S+ 0 0 0 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.417 130.4 27.7-113.8 -6.8 14.5 26.6 35.4 140 142 A M T X5S+ 0 0 8 -4,-1.7 4,-1.6 -3,-0.3 -3,-0.2 0.604 126.5 38.4-121.9 -50.4 11.3 28.4 35.5 141 143 A A H >> + 0 0 9 -2,-0.3 4,-2.2 251,-0.1 3,-0.8 0.079 41.5 131.6-138.7 20.8 13.7 34.1 53.1 150 152 A E H 3> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 5,-0.1 0.786 71.9 48.6 -48.4 -42.6 11.1 33.6 55.9 151 153 A I H 3> S+ 0 0 30 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.897 115.3 46.1 -64.6 -42.2 13.5 31.7 58.3 152 154 A D H <> S+ 0 0 81 -3,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.858 109.0 54.5 -65.8 -43.9 16.1 34.4 57.8 153 155 A N H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.863 108.2 50.4 -56.6 -46.2 13.5 37.2 58.3 154 156 A L H X S+ 0 0 63 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.869 108.7 51.8 -61.1 -42.6 12.6 35.5 61.7 155 157 A A H X S+ 0 0 43 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.926 112.1 46.0 -59.0 -46.8 16.3 35.5 62.6 156 158 A L H X S+ 0 0 1 -4,-2.3 4,-2.1 1,-0.2 3,-0.4 0.952 111.7 51.2 -59.0 -53.7 16.5 39.2 61.8 157 159 A L H X S+ 0 0 11 -4,-2.9 4,-1.4 1,-0.3 -1,-0.2 0.800 107.6 53.3 -55.1 -39.1 13.3 40.0 63.7 158 160 A T H X S+ 0 0 72 -4,-2.0 4,-1.3 2,-0.2 -1,-0.3 0.875 108.9 49.1 -64.8 -41.8 14.6 38.2 66.8 159 161 A A H X S+ 0 0 21 -4,-1.8 4,-0.9 -3,-0.4 -2,-0.2 0.855 108.9 52.8 -69.2 -37.2 17.8 40.2 66.7 160 162 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.813 108.9 50.5 -68.0 -29.9 15.8 43.5 66.5 161 163 A K H X S+ 0 0 71 -4,-1.4 4,-1.0 2,-0.2 -1,-0.2 0.816 108.3 51.3 -76.8 -32.6 13.7 42.5 69.5 162 164 A D H < S+ 0 0 143 -4,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.602 118.9 39.5 -75.4 -18.2 16.9 41.8 71.5 163 165 A K H < S+ 0 0 115 -4,-0.9 -2,-0.2 2,-0.2 -3,-0.2 0.888 132.1 18.6 -97.8 -55.5 18.2 45.3 70.5 164 166 A Y H < S- 0 0 56 -4,-2.8 4,-0.5 1,-0.3 -3,-0.2 0.225 109.6-108.7-101.0 4.6 15.1 47.5 70.7 165 167 A G X - 0 0 36 -4,-1.0 4,-3.1 3,-0.2 -1,-0.3 0.029 50.1 -59.5 82.0 167.5 12.9 45.4 72.9 166 168 A V H > S+ 0 0 98 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.876 131.3 35.7 -53.9 -56.9 9.8 43.6 71.7 167 169 A S H > S+ 0 0 100 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.833 122.7 45.6 -69.5 -32.8 7.5 46.4 70.4 168 170 A Q H > S+ 0 0 76 -4,-0.5 4,-2.1 2,-0.2 -2,-0.2 0.849 107.5 56.7 -74.9 -43.0 10.3 48.5 69.0 169 171 A G H X S+ 0 0 0 -4,-3.1 4,-2.0 1,-0.2 -8,-0.2 0.858 109.5 47.9 -56.3 -42.6 12.0 45.5 67.4 170 172 A M H X S+ 0 0 53 -4,-1.3 4,-2.0 -5,-0.3 -2,-0.2 0.864 109.9 50.2 -68.4 -44.2 8.8 44.8 65.5 171 173 A A H < S+ 0 0 37 -4,-1.5 433,-0.3 2,-0.2 4,-0.3 0.838 110.6 49.6 -70.1 -31.4 8.3 48.5 64.3 172 174 A V H >X S+ 0 0 1 -4,-2.1 3,-1.9 2,-0.2 4,-1.8 0.912 107.1 56.2 -68.1 -43.5 12.0 48.6 63.0 173 175 A F H >X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.3 3,-0.7 0.925 106.4 51.3 -51.9 -47.3 11.2 45.2 61.1 174 176 A N H 3< S+ 0 0 64 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.571 108.2 52.1 -66.7 -15.9 8.3 47.1 59.5 175 177 A Q H <4 S+ 0 0 1 -3,-1.9 -1,-0.3 -4,-0.3 3,-0.2 0.751 117.8 35.7 -89.1 -29.6 10.7 49.9 58.5 176 178 A L H << S+ 0 0 1 -4,-1.8 -2,-0.2 -3,-0.7 -3,-0.2 0.751 134.4 21.3 -89.5 -35.9 13.2 47.6 56.9 177 179 A K S < S- 0 0 7 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.1 -0.706 81.8-177.1-135.5 69.3 10.9 44.9 55.3 178 180 A W - 0 0 11 -3,-0.2 274,-0.2 1,-0.1 3,-0.1 -0.380 28.4-134.6 -66.0 160.0 7.6 46.6 55.0 179 181 A L S S- 0 0 71 1,-0.3 265,-0.8 -5,-0.1 2,-0.3 0.907 85.9 -1.9 -80.2 -46.7 4.6 44.5 53.7 180 182 A V - 0 0 53 263,-0.2 -1,-0.3 271,-0.0 273,-0.1 -0.962 57.4-157.7-142.3 156.0 3.4 47.3 51.3 181 183 A N > - 0 0 9 -2,-0.3 3,-1.9 261,-0.2 260,-0.2 -0.939 11.0-153.3-142.4 108.4 4.5 50.8 50.5 182 184 A P T 3 S+ 0 0 62 0, 0.0 271,-0.1 0, 0.0 -1,-0.0 0.559 91.5 61.9 -65.4 -12.9 1.7 52.9 49.0 183 185 A S T 3 S+ 0 0 53 269,-0.1 270,-0.1 2,-0.1 3,-0.1 0.470 73.6 124.3 -91.7 -6.0 4.2 55.2 47.1 184 186 A A S < S- 0 0 11 -3,-1.9 270,-0.2 268,-0.3 2,-0.2 -0.309 71.8-112.6 -56.3 128.5 5.6 52.3 45.0 185 187 A P - 0 0 24 0, 0.0 252,-0.6 0, 0.0 2,-0.3 -0.480 42.0-154.6 -61.3 128.0 5.4 53.0 41.3 186 188 A T B -j 437 0B 41 -2,-0.2 253,-0.1 250,-0.1 246,-0.1 -0.843 27.0-137.1-113.4 150.2 2.8 50.5 39.8 187 189 A T S S+ 0 0 18 250,-2.6 2,-0.5 -2,-0.3 245,-0.3 0.930 98.2 55.4 -69.8 -40.8 2.2 48.9 36.4 188 190 A I S S- 0 0 1 250,-2.7 252,-0.5 249,-0.2 -1,-0.1 -0.838 93.2-124.2 -95.6 123.4 -1.7 49.4 36.7 189 191 A A >> - 0 0 34 -2,-0.5 4,-1.7 1,-0.1 3,-1.0 -0.236 20.4-115.7 -60.4 153.1 -2.8 53.0 37.5 190 192 A V T 34 S+ 0 0 88 1,-0.2 -1,-0.1 2,-0.2 -2,-0.0 0.829 113.8 62.2 -64.3 -32.9 -4.9 53.7 40.6 191 193 A Q T 34 S+ 0 0 118 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.724 106.1 48.4 -59.1 -31.1 -7.9 54.9 38.5 192 194 A E T <4 0 0 55 -3,-1.0 -2,-0.2 1,-0.3 -1,-0.2 0.936 360.0 360.0 -75.5 -58.9 -8.0 51.3 37.0 193 195 A S < 0 0 79 -4,-1.7 247,-0.5 -5,-0.0 -1,-0.3 -0.831 360.0 360.0 170.8 360.0 -7.8 49.4 40.3 194 !* 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 0.0 195 1 B S 0 0 7 0, 0.0 2,-0.3 0, 0.0 240,-0.2 0.000 360.0 360.0 360.0 134.3 13.2 41.9 33.1 196 2 B N E +K 215 0C 2 19,-2.0 19,-3.0 238,-0.2 2,-0.3 -0.743 360.0 177.3-120.5 164.5 11.5 44.8 31.4 197 3 B M E -KL 214 433C 0 236,-1.8 236,-2.1 -2,-0.3 2,-0.3 -0.952 9.5-171.2-158.2 141.1 8.6 45.3 29.1 198 4 B W E -KL 213 432C 0 15,-2.1 15,-2.5 -2,-0.3 2,-0.5 -0.986 7.0-171.1-138.6 125.3 6.8 48.2 27.4 199 5 B V E -KL 212 431C 0 232,-3.1 232,-2.5 -2,-0.3 2,-0.5 -0.978 6.5-162.3-119.5 122.0 3.5 47.7 25.5 200 6 B I E -KL 211 430C 0 11,-2.8 11,-2.0 -2,-0.5 230,-0.2 -0.948 8.9-156.8-115.9 118.8 2.1 50.7 23.5 201 7 B G >> - 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0 0 28 -746,-2.9 2,-0.4 -2,-0.5 -2,-0.1 -0.993 24.9-162.4-135.1 142.2 7.9 9.2 10.5 750 556 B Q 0 0 115 -2,-0.4 -747,-0.1 -726,-0.0 -2,-0.0 -0.979 360.0 360.0-133.5 140.8 5.0 7.3 11.9 751 557 B R 0 0 174 -2,-0.4 -727,-0.0 0, 0.0 -728,-0.0 -0.476 360.0 360.0 -66.6 360.0 4.1 6.8 15.6