==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PENICILLIN-BINDING PROTEIN/ANTIBIOTIC 18-NOV-11 3UPP . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.DAVIES,A.FEDOROVICH . 884 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35354.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 590 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 16.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 41 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 94 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.7 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 3 1 1 4 1 5 2 3 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 4 2 10 4 0 4 4 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 . 10 0 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 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 44 A L > 0 0 112 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -30.2 -2.9 -15.4 -3.0 2 45 A L T 4 + 0 0 89 2,-0.2 4,-0.4 1,-0.2 28,-0.3 0.859 360.0 45.6 -64.0 -37.0 -5.5 -15.3 -5.8 3 46 A D T >> S+ 0 0 106 2,-0.2 4,-0.9 1,-0.2 3,-0.6 0.900 110.1 53.6 -72.9 -44.9 -3.5 -12.4 -7.5 4 47 A E G >4 S+ 0 0 75 1,-0.2 3,-0.6 2,-0.2 -2,-0.2 0.897 114.2 42.1 -51.8 -45.8 -0.2 -14.1 -7.0 5 48 A Y G 3< S+ 0 0 7 -4,-2.0 26,-2.1 1,-0.2 -1,-0.2 0.510 100.1 72.6 -85.0 -6.5 -1.5 -17.2 -8.8 6 49 A S G <4 S+ 0 0 50 -3,-0.6 2,-0.3 -4,-0.4 -1,-0.2 0.768 95.4 60.9 -73.9 -27.2 -3.3 -15.1 -11.4 7 50 A R S << S- 0 0 57 -4,-0.9 2,-0.9 -3,-0.6 80,-0.2 -0.723 98.7-101.4-101.6 152.3 0.1 -14.3 -13.0 8 51 A Q B -a 87 0A 43 78,-1.7 80,-2.8 -2,-0.3 -3,-0.1 -0.623 32.4-141.4 -79.1 103.8 2.6 -16.9 -14.4 9 52 A R - 0 0 7 -2,-0.9 13,-0.4 78,-0.2 57,-0.2 -0.327 28.4-112.6 -56.8 138.9 5.4 -17.6 -12.0 10 53 A G - 0 0 0 55,-3.1 2,-0.2 79,-0.2 80,-0.2 0.009 32.8 -87.2 -72.5-177.8 8.7 -18.0 -13.8 11 54 A Q - 0 0 39 77,-0.2 80,-3.5 10,-0.1 2,-0.5 -0.615 14.5-152.0 -98.4 146.1 10.9 -21.1 -14.3 12 55 A I E -Bc 20 91B 0 8,-1.9 7,-3.1 -2,-0.2 8,-1.6 -0.989 35.9-179.8-104.0 122.9 13.7 -22.7 -12.3 13 56 A T E -Bc 18 92B 11 78,-2.8 80,-2.5 -2,-0.5 2,-0.3 -0.798 27.6-162.9-124.5 164.4 16.0 -24.5 -14.8 14 57 A A E > S-B 17 0B 0 3,-2.6 3,-0.8 -2,-0.3 80,-0.1 -0.928 83.0 -10.0-145.7 123.9 19.1 -26.6 -15.1 15 58 A G T 3 S- 0 0 54 78,-0.4 3,-0.1 -2,-0.3 79,-0.1 0.915 129.8 -54.8 54.2 45.8 21.0 -27.1 -18.3 16 59 A G T 3 S+ 0 0 79 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.774 117.7 114.4 58.7 28.7 18.2 -25.4 -20.3 17 60 A Q E < -B 14 0B 86 -3,-0.8 -3,-2.6 0, 0.0 2,-0.3 -0.920 69.0-105.3-128.1 157.4 15.7 -27.9 -18.8 18 61 A L E +B 13 0B 71 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.635 35.2 164.9 -96.4 133.8 12.9 -27.3 -16.4 19 62 A L E S+ 0 0 7 -7,-3.1 18,-0.4 1,-0.4 2,-0.3 0.666 80.6 9.7-110.1 -31.6 12.8 -28.1 -12.7 20 63 A A E S+B 12 0B 0 -8,-1.6 -8,-1.9 15,-0.2 -1,-0.4 -0.969 72.0 153.7-149.7 133.3 9.8 -26.0 -11.8 21 64 A Y E -F 34 0C 69 13,-2.1 13,-3.2 -2,-0.3 2,-0.4 -0.920 34.8-114.2-147.3 174.6 7.3 -24.2 -14.0 22 65 A S E -F 33 0C 6 -13,-0.4 2,-0.4 -2,-0.3 11,-0.2 -0.966 19.1-159.0-120.9 132.7 3.7 -22.9 -13.9 23 66 A V E -F 32 0C 57 9,-2.8 9,-3.1 -2,-0.4 2,-0.4 -0.895 23.1-120.4-106.8 138.9 0.8 -24.1 -16.1 24 67 A A E +F 31 0C 48 -2,-0.4 7,-0.2 7,-0.2 2,-0.2 -0.647 43.4 170.3 -77.1 125.2 -2.3 -22.1 -16.8 25 68 A T - 0 0 35 5,-2.8 -1,-0.0 -2,-0.4 6,-0.0 -0.656 49.4-104.6-125.4-177.8 -5.4 -23.9 -15.6 26 69 A D S S+ 0 0 166 -2,-0.2 4,-0.1 3,-0.0 5,-0.1 0.194 77.5 126.7 -91.4 11.9 -9.1 -23.4 -15.0 27 70 A G S S- 0 0 24 3,-0.4 -2,-0.1 2,-0.3 5,-0.0 -0.278 78.0-115.6 -70.0 154.4 -8.5 -23.2 -11.3 28 71 A R S S+ 0 0 195 1,-0.2 2,-0.9 2,-0.1 -1,-0.1 0.983 124.2 48.7 -40.8 -62.5 -9.7 -20.3 -9.0 29 72 A F S S- 0 0 29 1,-0.2 -2,-0.3 117,-0.1 -1,-0.2 -0.768 94.2-155.3 -78.1 105.4 -5.9 -19.9 -8.7 30 73 A R + 0 0 105 -2,-0.9 -5,-2.8 -28,-0.3 2,-0.6 0.849 65.6 67.0 -59.2 -45.2 -5.1 -20.0 -12.4 31 74 A F E -F 24 0C 5 -26,-2.1 2,-0.5 -7,-0.2 -7,-0.2 -0.712 63.3-159.2 -92.1 120.5 -1.5 -21.2 -12.3 32 75 A L E -F 23 0C 56 -9,-3.1 -9,-2.8 -2,-0.6 2,-0.5 -0.833 18.9-130.9 -91.2 130.3 -0.5 -24.7 -11.2 33 76 A R E -F 22 0C 1 111,-0.5 2,-0.4 -2,-0.5 -11,-0.2 -0.711 27.6-164.8 -80.1 123.4 3.1 -25.2 -10.1 34 77 A V E -F 21 0C 29 -13,-3.2 -13,-2.1 -2,-0.5 -2,-0.0 -0.929 18.4-168.1-117.3 134.7 4.6 -28.3 -11.7 35 78 A Y - 0 0 3 -2,-0.4 106,-0.2 -15,-0.2 -15,-0.2 -0.913 6.0-169.0-118.6 99.9 7.8 -30.2 -10.8 36 79 A P S S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -17,-0.1 0.677 89.3 25.6 -68.4 -22.2 8.6 -32.6 -13.7 37 80 A N S > S+ 0 0 57 -18,-0.4 4,-1.8 1,-0.1 5,-0.2 -0.554 84.2 173.4-135.4 68.3 11.3 -34.5 -11.8 38 81 A P H > + 0 0 29 0, 0.0 4,-0.8 0, 0.0 100,-0.2 0.809 67.2 37.2 -57.2 -54.9 10.1 -33.9 -8.3 39 82 A E H 4 S+ 0 0 86 1,-0.2 3,-0.4 2,-0.2 95,-0.3 0.883 114.4 55.3 -70.2 -38.3 12.2 -36.0 -5.9 40 83 A V H 4 S+ 0 0 2 1,-0.2 94,-0.3 2,-0.1 -1,-0.2 0.929 119.3 29.6 -59.9 -47.7 15.4 -35.6 -7.8 41 84 A Y H >X S+ 0 0 11 -4,-1.8 4,-2.7 1,-0.2 3,-1.2 0.370 87.0 104.6-101.5 4.4 15.4 -31.8 -7.8 42 85 A A H 3X S+ 0 0 3 -4,-0.8 4,-1.2 -3,-0.4 -1,-0.2 0.773 77.2 57.4 -59.3 -35.0 13.5 -31.0 -4.5 43 86 A P H 34 S+ 0 0 10 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.824 117.5 37.2 -59.1 -27.8 16.7 -30.0 -2.6 44 87 A V H <4 S+ 0 0 0 -3,-1.2 13,-1.6 88,-0.2 -2,-0.2 0.949 127.3 29.8 -87.4 -60.2 17.2 -27.4 -5.4 45 88 A T H < S- 0 0 1 -4,-2.7 13,-2.0 11,-0.2 10,-0.2 0.880 82.6-170.1 -70.5 -40.4 13.7 -26.2 -6.2 46 89 A G < - 0 0 1 -4,-1.2 2,-0.3 -5,-0.3 -1,-0.2 -0.404 37.5 -67.0 66.3-159.1 12.0 -26.7 -2.8 47 90 A F - 0 0 2 -2,-0.1 8,-1.7 5,-0.1 2,-0.4 -0.802 28.0-152.2-123.4 166.0 8.2 -26.2 -3.0 48 91 A Y E +G 54 0D 16 -2,-0.3 2,-0.4 92,-0.2 6,-0.2 -0.929 29.6 173.4-139.4 111.0 5.8 -23.5 -3.7 49 92 A S E > -G 53 0D 2 4,-3.0 4,-1.6 -2,-0.4 95,-0.2 -0.967 38.8-139.2-134.9 131.1 2.5 -24.1 -1.9 50 93 A L T 4 S+ 0 0 21 -2,-0.4 -1,-0.1 93,-0.3 94,-0.1 0.888 109.0 29.4 -52.8 -43.5 -0.7 -22.1 -1.5 51 94 A R T 4 S+ 0 0 149 92,-0.3 -1,-0.2 1,-0.1 93,-0.1 0.812 129.0 35.9 -90.9 -33.0 -1.0 -23.3 2.1 52 95 A Y T 4 S- 0 0 54 1,-0.3 -2,-0.2 91,-0.3 -1,-0.1 0.255 92.9-137.8-113.9 12.2 2.6 -23.8 3.2 53 96 A S E < -G 49 0D 68 -4,-1.6 -4,-3.0 -5,-0.0 -1,-0.3 -0.369 39.9 -52.7 68.3-143.4 4.5 -21.0 1.4 54 97 A S E -G 48 0D 10 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.824 39.8-166.3-132.7 164.5 7.9 -21.8 -0.3 55 98 A T >> + 0 0 45 -8,-1.7 4,-1.2 -2,-0.3 3,-1.0 -0.901 55.9 0.5-141.6 171.0 11.3 -23.3 0.4 56 99 A A H 3> S- 0 0 27 -2,-0.3 4,-3.9 1,-0.2 3,-0.3 -0.177 128.7 -10.8 49.4-130.9 14.8 -23.4 -1.2 57 100 A L H 3> S+ 0 0 0 -13,-1.6 4,-2.9 2,-0.2 -1,-0.2 0.796 133.6 62.2 -73.7 -29.3 15.0 -21.5 -4.5 58 101 A E H <4 S+ 0 0 0 -13,-2.0 -1,-0.2 -3,-1.0 -2,-0.2 0.865 118.2 32.3 -59.0 -36.2 11.2 -21.0 -4.8 59 102 A R H >< S+ 0 0 150 -4,-1.2 3,-1.9 -3,-0.3 -2,-0.2 0.941 121.5 47.3 -81.0 -57.7 11.7 -19.0 -1.5 60 103 A A H 3< S+ 0 0 43 -4,-3.9 -3,-0.2 1,-0.3 -2,-0.2 0.875 124.2 33.2 -53.6 -43.8 15.2 -17.6 -2.1 61 104 A E T >X S+ 0 0 20 -4,-2.9 4,-2.4 1,-0.2 3,-0.7 0.124 81.9 126.6-100.4 21.5 14.4 -16.4 -5.6 62 105 A D H <> + 0 0 43 -3,-1.9 4,-2.8 1,-0.2 5,-0.3 0.841 69.9 50.4 -47.1 -49.6 10.7 -15.6 -4.9 63 106 A P H 3>>S+ 0 0 49 0, 0.0 6,-2.2 0, 0.0 4,-1.0 0.845 113.4 45.7 -64.8 -34.0 10.8 -12.0 -6.2 64 107 A I H <45S+ 0 0 1 -3,-0.7 25,-3.4 4,-0.2 -2,-0.2 0.955 116.0 45.8 -67.3 -49.5 12.4 -12.9 -9.5 65 108 A L H <5S+ 0 0 0 -4,-2.4 -55,-3.1 1,-0.2 23,-0.3 0.829 118.7 40.2 -68.1 -35.6 10.1 -15.9 -10.0 66 109 A N H <5S- 0 0 18 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.640 110.5-121.9 -87.3 -14.2 6.9 -14.0 -9.1 67 110 A G T <5S+ 0 0 9 -4,-1.0 -3,-0.2 -5,-0.3 9,-0.2 0.576 81.2 115.2 89.4 12.7 8.1 -10.9 -11.0 68 111 A S < + 0 0 63 -5,-0.9 -4,-0.2 -6,-0.3 5,-0.1 0.574 41.0 121.3 -86.9 -12.0 8.0 -8.4 -8.1 69 112 A D S > S- 0 0 23 -6,-2.2 3,-2.2 1,-0.1 4,-0.3 -0.254 70.3-128.4 -55.6 135.2 11.8 -7.9 -8.2 70 113 A R G > S+ 0 0 225 1,-0.3 3,-0.9 2,-0.2 4,-0.3 0.768 108.7 62.0 -62.1 -27.0 12.7 -4.3 -8.8 71 114 A R G 3 S+ 0 0 117 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.592 107.5 46.6 -69.8 -11.9 15.1 -5.3 -11.7 72 115 A L G <> S+ 0 0 5 -3,-2.2 4,-1.8 1,-0.1 -1,-0.2 0.346 80.5 100.3-109.4 0.5 11.9 -6.6 -13.4 73 116 A F H <> S+ 0 0 110 -3,-0.9 4,-1.6 -4,-0.3 5,-0.1 0.859 79.2 55.3 -59.2 -38.7 9.7 -3.6 -12.7 74 117 A G H > S+ 0 0 48 -4,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.912 106.5 49.3 -60.7 -48.3 10.2 -2.2 -16.3 75 118 A R H > S+ 0 0 58 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.920 109.7 52.9 -54.8 -46.0 9.0 -5.4 -18.0 76 119 A R H X S+ 0 0 103 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.808 110.0 47.5 -62.5 -34.4 5.9 -5.5 -15.7 77 120 A L H X S+ 0 0 100 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.910 113.3 47.9 -71.4 -44.1 5.0 -1.9 -16.7 78 121 A A H X S+ 0 0 44 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.845 109.9 54.6 -62.8 -37.7 5.6 -2.7 -20.4 79 122 A D H X>S+ 0 0 12 -4,-2.7 5,-2.9 -5,-0.2 4,-1.0 0.923 111.9 41.6 -60.9 -50.1 3.4 -5.9 -20.0 80 123 A F H ><5S+ 0 0 184 -4,-1.6 3,-1.0 3,-0.2 -2,-0.2 0.958 112.9 52.5 -65.1 -53.3 0.4 -4.0 -18.6 81 124 A F H 3<5S+ 0 0 182 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.750 116.7 40.8 -53.2 -31.5 0.6 -1.1 -21.0 82 125 A T H 3<5S- 0 0 72 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.596 112.7-115.7 -95.4 -14.3 0.7 -3.5 -24.0 83 126 A G T <<5 + 0 0 69 -3,-1.0 2,-0.3 -4,-1.0 -3,-0.2 0.785 59.6 156.1 79.3 29.3 -2.0 -5.9 -22.7 84 127 A R < - 0 0 134 -5,-2.9 -1,-0.3 -6,-0.2 -2,-0.1 -0.708 54.2-104.2 -85.8 139.7 0.5 -8.8 -22.4 85 128 A D - 0 0 104 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.497 48.8-117.4 -56.4 113.2 -0.2 -11.7 -20.0 86 129 A P - 0 0 42 0, 0.0 -78,-1.7 0, 0.0 2,-0.3 -0.343 35.6-174.0 -67.7 138.8 2.3 -11.0 -17.2 87 130 A R B -a 8 0A 80 -80,-0.2 -78,-0.2 -2,-0.1 -21,-0.1 -0.964 17.5-128.9-131.2 145.7 5.2 -13.5 -16.5 88 131 A G - 0 0 0 -80,-2.8 -23,-0.2 -2,-0.3 -77,-0.2 -0.228 36.8 -89.0 -80.3 177.4 7.8 -13.7 -13.8 89 132 A G - 0 0 0 -25,-3.4 2,-0.3 -26,-0.2 241,-0.2 -0.349 36.3-109.7 -86.0 170.7 11.5 -14.2 -14.3 90 133 A N E - D 0 329B 4 239,-0.8 239,-2.8 -80,-0.2 2,-0.6 -0.777 12.7-148.2-102.4 141.7 13.7 -17.3 -14.7 91 134 A V E -cD 12 328B 0 -80,-3.5 -78,-2.8 -2,-0.3 2,-0.8 -0.952 12.5-160.5-106.6 114.6 16.2 -18.8 -12.2 92 135 A D E -cD 13 327B 32 235,-3.2 234,-2.1 -2,-0.6 235,-1.8 -0.846 14.2-156.3 -97.8 107.9 19.0 -20.6 -14.1 93 136 A T E - D 0 325B 13 -80,-2.5 -78,-0.4 -2,-0.8 232,-0.3 -0.172 23.9-124.9 -78.3 173.1 20.8 -22.9 -11.7 94 137 A T + 0 0 13 230,-2.4 2,-0.1 35,-0.2 231,-0.1 0.304 68.5 127.9 -94.6 4.1 24.3 -24.3 -11.9 95 138 A I - 0 0 4 229,-0.4 -80,-0.2 -82,-0.3 35,-0.2 -0.424 55.3-142.7 -71.7 132.4 23.0 -27.9 -11.6 96 139 A N > - 0 0 62 34,-2.9 4,-2.9 -2,-0.1 3,-0.5 -0.897 11.4-147.9 -91.1 112.1 24.1 -30.4 -14.2 97 140 A P H > S+ 0 0 7 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.838 94.7 47.8 -47.1 -45.8 21.0 -32.6 -14.9 98 141 A R H > S+ 0 0 122 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.854 113.6 46.0 -70.5 -35.6 23.0 -35.7 -15.7 99 142 A I H > S+ 0 0 2 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.908 114.8 49.0 -71.6 -41.6 25.2 -35.4 -12.6 100 143 A Q H X S+ 0 0 0 -4,-2.9 4,-1.9 30,-0.4 -2,-0.2 0.913 113.8 46.0 -60.0 -47.0 22.1 -34.7 -10.5 101 144 A Q H X S+ 0 0 42 -4,-2.8 4,-3.7 -5,-0.2 5,-0.2 0.918 112.7 48.8 -63.5 -45.9 20.3 -37.7 -11.9 102 145 A A H X S+ 0 0 22 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.881 110.8 51.4 -66.3 -36.8 23.2 -40.1 -11.5 103 146 A G H X S+ 0 0 0 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.894 114.6 43.7 -62.4 -41.9 23.7 -38.9 -7.9 104 147 A W H X S+ 0 0 23 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.951 114.6 48.2 -65.4 -53.3 20.0 -39.6 -7.3 105 148 A D H X S+ 0 0 65 -4,-3.7 4,-1.8 1,-0.2 -2,-0.2 0.904 110.9 51.1 -53.1 -48.4 20.0 -42.9 -9.1 106 149 A A H X S+ 0 0 15 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.861 109.5 50.9 -62.2 -35.6 23.1 -44.1 -7.3 107 150 A M H < S+ 0 0 0 -4,-1.4 8,-4.1 1,-0.2 4,-0.3 0.820 110.7 48.8 -70.5 -30.5 21.6 -43.2 -3.9 108 151 A Q H < S+ 0 0 47 -4,-1.8 -2,-0.2 6,-0.3 -1,-0.2 0.831 124.0 30.5 -76.3 -29.8 18.4 -45.1 -4.7 109 152 A Q H >< S+ 0 0 155 -4,-1.8 3,-0.5 -5,-0.2 4,-0.2 0.482 103.5 79.9-105.7 -3.9 20.3 -48.3 -5.8 110 153 A G T 3< S+ 0 0 25 -4,-1.2 -1,-0.1 1,-0.2 -3,-0.1 0.476 86.2 49.5 -93.8 -5.0 23.4 -48.0 -3.7 111 154 A a T 3 S- 0 0 8 2,-2.4 -1,-0.2 -4,-0.3 -4,-0.1 -0.178 124.9 -84.5-123.7 40.3 22.3 -49.4 -0.3 112 155 A Y S < S+ 0 0 92 -3,-0.5 -2,-0.1 1,-0.1 -3,-0.1 0.986 120.0 1.3 48.6 61.8 20.6 -52.6 -1.3 113 156 A G S S- 0 0 32 -4,-0.2 -2,-2.4 -5,-0.1 2,-0.1 -0.695 130.6 -16.4 110.1-178.2 17.7 -50.3 -1.8 114 157 A P - 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0 0 33 -3,-0.9 2,-0.6 -4,-0.5 -3,-0.2 0.984 31.6-172.5 57.9 67.9 11.8 -67.2 6.3 679 282 B d >< - 0 0 10 -5,-2.4 4,-0.9 1,-0.1 -1,-0.2 -0.810 13.5-154.2 -93.9 120.7 9.8 -66.1 9.4 680 283 B N H > S+ 0 0 31 -2,-0.6 4,-2.0 1,-0.2 3,-0.4 0.856 86.0 53.6 -60.8 -44.4 11.5 -67.3 12.6 681 284 B T H > S+ 0 0 0 -38,-0.3 4,-2.3 1,-0.3 -40,-0.2 0.836 103.2 56.8 -71.6 -31.6 8.5 -67.6 14.9 682 285 B A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.849 111.3 45.6 -63.9 -34.6 6.4 -69.8 12.6 683 286 B F H X S+ 0 0 0 -4,-0.9 4,-2.6 -3,-0.4 -2,-0.2 0.825 109.1 52.3 -82.3 -32.1 9.4 -72.3 12.6 684 287 B V H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 5,-0.2 0.918 114.3 45.7 -61.1 -44.0 9.9 -72.2 16.4 685 288 B Q H X S+ 0 0 71 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.948 114.3 46.4 -65.8 -51.4 6.2 -72.9 16.7 686 289 B L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.929 113.8 49.6 -53.7 -49.6 6.3 -75.7 14.1 687 290 B G H X S+ 0 0 2 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.869 113.1 44.9 -60.6 -41.7 9.4 -77.2 15.6 688 291 B I H < S+ 0 0 46 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.883 113.8 50.8 -68.5 -41.1 8.0 -77.2 19.2 689 292 B R H < S+ 0 0 122 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.933 113.0 45.0 -60.6 -48.0 4.6 -78.6 17.9 690 293 B T H < S- 0 0 35 -4,-2.7 4,-0.3 -5,-0.2 -2,-0.2 0.858 109.6-139.8 -72.2 -38.1 6.3 -81.4 16.0 691 294 B G X - 0 0 20 -4,-2.0 4,-1.7 -5,-0.2 3,-0.2 0.065 17.5 -78.2 97.8 160.1 8.7 -82.3 18.9 692 295 B A H > S+ 0 0 22 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.916 120.0 55.9 -62.4 -53.7 12.3 -83.3 19.6 693 296 B D H > S+ 0 0 122 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.851 110.6 45.4 -44.3 -50.4 12.0 -87.0 18.6 694 297 B A H > S+ 0 0 32 -4,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.846 114.5 49.0 -66.9 -36.8 10.7 -86.1 15.2 695 298 B L H X S+ 0 0 5 -4,-1.7 4,-2.5 -3,-0.2 -2,-0.2 0.959 112.9 45.6 -69.4 -50.8 13.4 -83.4 14.7 696 299 B R H X S+ 0 0 62 -4,-3.3 4,-3.5 1,-0.2 5,-0.2 0.923 114.7 50.2 -52.7 -46.9 16.3 -85.7 15.8 697 300 B S H X S+ 0 0 59 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.868 112.4 44.9 -65.1 -40.4 14.9 -88.4 13.6 698 301 B M H X S+ 0 0 15 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.829 114.2 50.6 -70.4 -32.3 14.6 -86.2 10.6 699 302 B A H <>S+ 0 0 0 -4,-2.5 5,-2.4 2,-0.2 3,-0.4 0.946 112.5 45.5 -69.3 -49.0 18.1 -84.8 11.3 700 303 B R H ><5S+ 0 0 125 -4,-3.5 3,-1.9 1,-0.2 -2,-0.2 0.904 108.6 58.3 -54.3 -43.3 19.5 -88.3 11.5 701 304 B A H 3<5S+ 0 0 21 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.854 106.6 48.9 -56.7 -35.9 17.6 -89.1 8.3 702 305 B F T 3<5S- 0 0 2 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.261 131.7 -88.3 -89.6 9.6 19.5 -86.3 6.6 703 306 B G T X 5S+ 0 0 15 -3,-1.9 3,-0.7 1,-0.3 15,-0.3 0.418 83.1 133.3 103.1 -0.9 23.0 -87.4 7.8 704 307 B L T 3 S- 0 0 93 1,-0.0 4,-1.8 -33,-0.0 5,-0.1 -0.877 81.9 -80.2-156.4-174.6 14.1 -79.3 26.6 726 329 B S H > S+ 0 0 43 -2,-0.3 4,-1.3 2,-0.2 -76,-0.1 0.813 121.7 50.9 -72.7 -36.1 11.3 -77.4 24.9 727 330 B A H >> S+ 0 0 10 -78,-0.4 4,-2.0 2,-0.2 3,-0.7 0.956 110.5 50.9 -60.6 -52.3 13.1 -74.0 24.8 728 331 B A H 3> S+ 0 0 4 1,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.875 106.9 55.3 -49.8 -41.6 16.2 -75.6 23.3 729 332 B L H 3X S+ 0 0 10 -4,-1.8 4,-1.7 1,-0.2 -1,-0.3 0.816 103.8 55.0 -65.9 -33.1 13.8 -77.2 20.7 730 333 B G H <>S+ 0 0 56 -4,-2.0 5,-2.1 1,-0.2 3,-0.7 0.868 111.9 55.4 -63.3 -37.2 16.1 -72.6 19.1 732 335 B T H ><5S+ 0 0 1 -4,-2.5 3,-1.7 1,-0.2 -1,-0.2 0.843 98.3 63.2 -63.3 -37.0 17.1 -75.8 17.3 733 336 B S H 3<5S+ 0 0 0 -4,-1.7 -108,-0.3 1,-0.3 -1,-0.2 0.736 104.8 45.8 -63.0 -27.6 14.1 -75.4 14.9 734 337 B I T <<5S- 0 0 15 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.026 126.7 -97.4-105.9 24.8 15.6 -72.2 13.4 735 338 B G T < 5S+ 0 0 0 -3,-1.7 -117,-2.6 1,-0.2 -3,-0.2 0.760 92.0 97.1 74.1 30.4 19.1 -73.7 13.1 736 339 B Q > < + 0 0 29 -5,-2.1 3,-2.2 -119,-0.2 2,-0.3 -0.165 45.9 63.4-122.6-143.6 20.6 -72.3 16.3 737 340 B K T 3 S- 0 0 93 1,-0.3 -16,-0.1 -2,-0.1 -8,-0.1 -0.450 126.6 -23.4 54.8-113.3 21.2 -73.7 19.9 738 341 B D T 3 S+ 0 0 69 -18,-0.4 -1,-0.3 -2,-0.3 2,-0.2 0.248 97.2 128.6-113.0 9.0 23.6 -76.6 19.3 739 342 B V < + 0 0 2 -3,-2.2 2,-0.3 -19,-0.2 -19,-0.2 -0.515 32.0 173.4 -66.3 132.1 22.9 -77.4 15.7 740 343 B A B +G 719 0U 18 -21,-2.3 -21,-2.5 -2,-0.2 2,-0.3 -0.930 4.7 177.9-148.2 117.1 26.3 -77.5 13.9 741 344 B L B -D 615 0R 0 -126,-2.9 -126,-3.2 -2,-0.3 -24,-0.1 -0.901 25.9-129.5-119.8 146.5 26.7 -78.5 10.2 742 345 B T > - 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