==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-DEC-11 3V3S . COMPND 2 MOLECULE: EXTENDED SPECTRUM BETA-LACTAMASE GES-18; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR H.DELBRUCK,K.M.V.HOFFMANN,C.BEBRONE . 537 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20962.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 385 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 15.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 14 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 36.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.2 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 1 0 2 0 0 0 2 4 3 1 2 0 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 2 2 2 0 0 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 2 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 19 A S > 0 0 104 0, 0.0 4,-1.8 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -31.9 -26.7 -51.4 44.9 2 20 A E H > + 0 0 69 1,-0.2 4,-2.2 264,-0.2 5,-0.1 0.803 360.0 56.7 -66.3 -27.8 -25.3 -48.4 43.0 3 21 A K H > S+ 0 0 117 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.882 106.4 50.7 -69.7 -36.0 -28.6 -47.8 41.2 4 22 A L H > S+ 0 0 119 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.882 108.5 51.5 -65.4 -38.9 -30.5 -47.6 44.5 5 23 A T H X S+ 0 0 76 -4,-1.8 4,-3.2 2,-0.2 5,-0.3 0.953 108.8 52.2 -61.3 -44.8 -27.9 -45.0 45.7 6 24 A F H X S+ 0 0 5 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.949 111.8 45.3 -53.6 -52.4 -28.5 -43.1 42.5 7 25 A K H X S+ 0 0 96 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.891 113.5 50.2 -57.6 -43.3 -32.3 -43.1 43.2 8 26 A T H X S+ 0 0 80 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.944 110.1 49.0 -66.4 -48.5 -31.8 -42.2 46.8 9 27 A D H X S+ 0 0 46 -4,-3.2 4,-2.0 2,-0.2 -1,-0.2 0.878 113.1 47.6 -55.4 -42.7 -29.5 -39.2 46.0 10 28 A L H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.943 109.5 51.6 -72.3 -43.7 -31.9 -37.9 43.4 11 29 A E H X S+ 0 0 67 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.834 108.2 54.3 -54.2 -36.7 -34.9 -38.2 45.7 12 30 A K H X S+ 0 0 109 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.927 109.9 45.8 -63.1 -48.5 -32.9 -36.2 48.3 13 31 A L H X S+ 0 0 19 -4,-2.0 4,-1.9 2,-0.2 6,-0.2 0.871 112.8 50.8 -61.0 -38.5 -32.3 -33.4 45.8 14 32 A E H X>S+ 0 0 15 -4,-2.4 5,-2.2 2,-0.2 4,-0.9 0.933 113.7 44.0 -68.6 -43.8 -36.0 -33.5 44.8 15 33 A R H ><5S+ 0 0 173 -4,-2.4 3,-0.6 3,-0.2 -2,-0.2 0.964 118.2 42.9 -62.7 -54.0 -37.2 -33.3 48.4 16 34 A E H 3<5S+ 0 0 127 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.718 123.2 35.6 -72.4 -25.3 -34.8 -30.6 49.4 17 35 A K H 3<5S- 0 0 77 -4,-1.9 -1,-0.2 -5,-0.2 226,-0.2 0.404 104.5-121.2-108.7 2.8 -35.0 -28.4 46.3 18 36 A A T <<5 + 0 0 61 -4,-0.9 225,-0.4 -3,-0.6 2,-0.3 0.963 68.8 137.4 56.8 53.3 -38.8 -29.0 45.8 19 37 A A < - 0 0 7 -5,-2.2 2,-0.4 -6,-0.2 -1,-0.2 -0.857 56.4-137.5-130.0 158.2 -37.9 -30.3 42.3 20 38 A Q E -A 240 0A 69 220,-1.9 220,-2.1 -2,-0.3 2,-0.5 -0.992 25.0-166.3-115.4 129.6 -38.7 -33.1 39.9 21 39 A I E -A 239 0A 0 -2,-0.4 2,-0.5 218,-0.2 218,-0.2 -0.975 6.8-170.8-125.7 119.7 -35.7 -34.6 38.2 22 40 A G E +A 238 0A 0 216,-3.5 216,-2.8 -2,-0.5 2,-0.4 -0.949 15.6 170.2-112.0 130.4 -35.9 -36.9 35.2 23 41 A V E +AB 237 36A 0 13,-2.7 13,-2.2 -2,-0.5 2,-0.4 -1.000 16.8 179.9-139.7 140.3 -32.7 -38.6 34.0 24 42 A A E -AB 236 35A 0 212,-2.1 212,-2.1 -2,-0.4 2,-0.5 -0.970 4.4-172.1-137.9 132.7 -31.7 -41.3 31.6 25 43 A I E +AB 235 34A 0 9,-3.0 8,-2.8 -2,-0.4 9,-1.3 -0.982 16.7 173.7-113.7 128.2 -28.2 -42.5 31.0 26 44 A V E -AB 234 32A 0 208,-2.9 208,-3.0 -2,-0.5 6,-0.2 -0.946 28.2-119.1-130.5 156.6 -27.8 -44.9 28.1 27 45 A D > - 0 0 42 4,-2.3 3,-2.3 -2,-0.3 206,-0.2 -0.190 51.2 -82.3 -79.1 179.7 -24.9 -46.6 26.3 28 46 A P T 3 S+ 0 0 30 0, 0.0 144,-0.2 0, 0.0 205,-0.1 0.775 132.0 49.8 -62.1 -25.8 -24.1 -46.1 22.6 29 47 A Q T 3 S- 0 0 143 2,-0.1 136,-0.0 144,-0.0 140,-0.0 0.356 121.8-105.1 -88.6 1.0 -26.8 -48.7 21.5 30 48 A G < + 0 0 6 -3,-2.3 2,-0.3 1,-0.3 135,-0.1 0.573 68.0 151.5 84.5 11.5 -29.4 -47.1 23.8 31 49 A E - 0 0 120 1,-0.1 -4,-2.3 134,-0.0 -1,-0.3 -0.576 53.5-103.6 -75.3 138.7 -29.3 -49.7 26.5 32 50 A I E +B 26 0A 71 -2,-0.3 -6,-0.2 -6,-0.2 3,-0.1 -0.414 40.2 171.8 -70.4 130.3 -30.3 -48.3 29.9 33 51 A V E S- 0 0 25 -8,-2.8 2,-0.3 1,-0.4 -7,-0.2 0.815 70.8 -34.7 -97.5 -51.2 -27.4 -47.7 32.3 34 52 A A E +B 25 0A 3 -9,-1.3 -9,-3.0 -28,-0.0 -1,-0.4 -0.974 63.9 172.2-164.2 164.3 -29.6 -45.9 34.9 35 53 A G E -B 24 0A 21 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.986 19.6-150.5-167.8 171.3 -32.5 -43.5 35.1 36 54 A H E S-B 23 0A 12 -13,-2.2 -13,-2.7 -2,-0.3 4,-0.1 -0.951 88.2 -6.2-156.9 127.8 -35.1 -41.7 37.3 37 55 A R S > S+ 0 0 88 -2,-0.3 3,-1.4 -15,-0.2 124,-0.1 0.867 82.9 164.3 48.5 43.2 -38.6 -40.7 36.2 38 56 A M T 3 + 0 0 52 1,-0.3 123,-2.4 122,-0.1 124,-0.4 0.674 68.1 41.1 -67.2 -26.7 -37.4 -41.9 32.8 39 57 A A T 3 S+ 0 0 82 121,-0.2 2,-0.3 120,-0.1 -1,-0.3 0.192 87.7 110.9-108.0 8.9 -40.9 -42.1 31.3 40 58 A Q S < S- 0 0 60 -3,-1.4 2,-0.3 -4,-0.1 121,-0.1 -0.678 72.3-114.7 -82.7 139.1 -42.3 -38.9 32.8 41 59 A R + 0 0 89 -2,-0.3 2,-0.3 118,-0.1 118,-0.2 -0.537 37.9 175.3 -75.8 136.4 -43.0 -36.1 30.2 42 60 A F E -E 158 0B 9 116,-2.6 116,-2.5 -2,-0.3 2,-0.3 -0.976 38.1 -97.8-132.5 153.9 -40.9 -32.9 30.4 43 61 A A E -E 157 0B 8 -2,-0.3 114,-0.3 114,-0.2 113,-0.1 -0.515 26.0-148.7 -64.7 132.3 -40.8 -29.8 28.3 44 62 A M > + 0 0 0 112,-2.4 3,-1.7 -2,-0.3 -1,-0.1 0.848 30.0 171.5 -66.1 -39.4 -37.8 -30.0 25.9 45 63 A a G > S- 0 0 0 111,-0.6 3,-1.7 101,-0.4 4,-0.2 -0.209 70.8 -15.9 47.4-146.4 -37.2 -26.3 25.8 46 64 A S G > S+ 0 0 9 1,-0.3 3,-2.0 168,-0.2 4,-0.3 0.626 118.7 89.2 -61.5 -9.0 -34.0 -25.4 24.0 47 65 A T G X S+ 0 0 0 -3,-1.7 3,-1.2 1,-0.3 -1,-0.3 0.792 76.3 67.5 -58.7 -25.7 -32.8 -29.1 24.2 48 66 A F G <> S+ 0 0 0 -3,-1.7 4,-2.3 1,-0.3 -1,-0.3 0.682 79.0 79.1 -70.8 -19.5 -34.6 -29.8 20.9 49 67 A K H <> S+ 0 0 0 -3,-2.0 4,-2.2 2,-0.2 -1,-0.3 0.790 88.1 57.5 -58.7 -29.6 -32.1 -27.5 19.0 50 68 A F H <> S+ 0 0 0 -3,-1.2 4,-2.3 -4,-0.3 -1,-0.2 0.988 108.7 44.2 -63.6 -55.4 -29.6 -30.4 19.1 51 69 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 -2,-0.2 0.872 110.6 56.7 -54.5 -37.2 -32.0 -32.7 17.3 52 70 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.939 105.9 49.3 -60.7 -45.3 -32.9 -29.9 14.9 53 71 A A H X S+ 0 0 1 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.926 110.4 51.7 -56.2 -44.5 -29.2 -29.6 13.9 54 72 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.924 106.1 54.2 -55.0 -46.0 -29.2 -33.3 13.4 55 73 A L H X S+ 0 0 0 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.916 109.8 47.7 -51.7 -48.6 -32.2 -33.0 11.1 56 74 A I H X S+ 0 0 3 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.920 109.5 52.0 -63.1 -45.9 -30.3 -30.4 9.1 57 75 A F H X S+ 0 0 8 -4,-2.7 4,-3.5 1,-0.2 -1,-0.2 0.878 105.5 55.9 -60.5 -33.3 -27.2 -32.6 8.9 58 76 A E H X S+ 0 0 34 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.914 107.6 48.3 -65.1 -40.9 -29.3 -35.5 7.6 59 77 A R H X>S+ 0 0 59 -4,-1.6 5,-2.3 2,-0.2 6,-0.9 0.902 113.0 48.6 -62.9 -44.0 -30.6 -33.3 4.7 60 78 A I H ><5S+ 0 0 44 -4,-2.4 3,-1.2 4,-0.2 -2,-0.2 0.949 111.3 49.3 -58.2 -48.9 -27.0 -32.3 4.0 61 79 A D H 3<5S+ 0 0 47 -4,-3.5 -2,-0.2 1,-0.3 -1,-0.2 0.833 111.8 50.0 -59.7 -34.5 -25.9 -36.0 4.1 62 80 A S H 3<5S- 0 0 71 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.498 115.7-112.4 -88.2 -1.0 -28.8 -36.9 1.8 63 81 A G T <<5S+ 0 0 68 -3,-1.2 -3,-0.2 -4,-0.6 -2,-0.1 0.649 89.9 109.6 84.5 11.7 -27.9 -34.2 -0.8 64 82 A T S - 0 0 163 -2,-0.3 3,-1.4 1,-0.1 30,-0.3 -0.995 18.2-135.0-126.2 144.5 -26.0 -27.5 1.8 67 85 A G T 3 S+ 0 0 10 -2,-0.4 30,-2.7 1,-0.3 31,-0.4 0.784 104.6 53.2 -61.3 -32.1 -24.4 -25.9 4.8 68 86 A D T 3 S+ 0 0 87 28,-0.2 -1,-0.3 27,-0.2 2,-0.2 0.410 76.5 123.6 -88.9 1.2 -23.4 -22.8 2.9 69 87 A R < - 0 0 97 -3,-1.4 27,-2.0 1,-0.1 2,-0.5 -0.456 64.5-122.1 -66.3 134.9 -26.8 -22.0 1.5 70 88 A K E -F 95 0C 112 25,-0.2 2,-0.8 -2,-0.2 25,-0.2 -0.655 18.6-159.1 -84.1 120.8 -27.9 -18.5 2.4 71 89 A L E -F 94 0C 2 23,-2.8 23,-1.7 -2,-0.5 2,-0.1 -0.874 16.7-149.1-100.8 107.0 -31.1 -18.1 4.4 72 90 A S E +F 93 0C 81 -2,-0.8 2,-0.3 21,-0.2 21,-0.2 -0.428 24.7 161.1 -74.1 145.1 -32.4 -14.5 3.9 73 91 A Y - 0 0 23 19,-1.8 19,-0.0 16,-0.2 41,-0.0 -0.987 23.9-146.0-158.4 168.4 -34.4 -12.7 6.6 74 92 A G > - 0 0 26 -2,-0.3 3,-2.3 4,-0.0 4,-0.3 -0.535 52.3 -69.9-125.1-174.9 -35.6 -9.4 7.9 75 93 A P G > S+ 0 0 104 0, 0.0 3,-1.4 0, 0.0 14,-0.0 0.693 119.2 73.7 -60.0 -20.7 -36.3 -7.8 11.3 76 94 A D G 3 S+ 0 0 141 1,-0.2 -3,-0.0 3,-0.0 0, 0.0 0.637 88.5 62.1 -69.4 -10.0 -39.4 -10.0 11.8 77 95 A M G < S+ 0 0 23 -3,-2.3 2,-0.5 8,-0.1 -1,-0.2 0.574 80.1 100.4 -85.4 -14.6 -37.0 -13.0 12.5 78 96 A I < + 0 0 50 -3,-1.4 2,-0.3 -4,-0.3 3,-0.1 -0.653 48.5 160.4 -77.4 122.5 -35.5 -11.3 15.5 79 97 A V - 0 0 41 -2,-0.5 31,-0.3 1,-0.1 30,-0.1 -0.811 52.2 -54.0-133.1 173.2 -37.1 -12.7 18.7 80 98 A E S S+ 0 0 139 -2,-0.3 29,-0.2 1,-0.2 -1,-0.1 -0.223 123.4 17.2 -54.9 136.0 -36.0 -12.7 22.4 81 99 A W S S+ 0 0 128 1,-0.1 28,-2.8 28,-0.1 29,-0.3 0.981 76.7 139.1 62.9 68.0 -32.4 -14.2 22.7 82 100 A S > + 0 0 10 26,-0.2 4,-2.7 27,-0.2 5,-0.2 -0.469 12.0 157.1-133.3 59.0 -31.2 -14.0 19.1 83 101 A P H > S+ 0 0 24 0, 0.0 4,-1.2 0, 0.0 -1,-0.1 0.888 77.9 34.0 -58.9 -48.7 -27.6 -12.8 19.6 84 102 A A H > S+ 0 0 9 2,-0.2 4,-2.3 1,-0.2 3,-0.4 0.945 115.4 55.9 -72.0 -50.0 -26.2 -14.1 16.3 85 103 A T H > S+ 0 0 0 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.867 108.7 49.6 -46.4 -43.1 -29.3 -13.5 14.2 86 104 A E H < S+ 0 0 95 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.853 110.1 49.9 -69.2 -36.9 -29.2 -9.8 15.3 87 105 A R H < S+ 0 0 33 -4,-1.2 3,-0.3 -3,-0.4 4,-0.3 0.854 115.2 43.2 -67.8 -35.1 -25.5 -9.4 14.4 88 106 A F H >X>S+ 0 0 13 -4,-2.3 4,-1.2 1,-0.2 5,-0.6 0.569 88.2 94.1 -87.8 -9.0 -26.1 -10.9 10.9 89 107 A L G ><5S+ 0 0 32 -4,-0.9 3,-0.7 -5,-0.2 -1,-0.2 0.877 81.5 51.8 -53.7 -47.5 -29.3 -9.1 10.2 90 108 A A G 345S+ 0 0 36 -4,-0.4 -1,-0.2 -3,-0.3 387,-0.2 0.872 105.0 56.5 -60.7 -36.7 -27.7 -6.2 8.3 91 109 A S G <45S- 0 0 27 -3,-0.6 -1,-0.2 -4,-0.3 -2,-0.2 0.751 110.9-127.9 -64.8 -26.2 -25.8 -8.6 6.0 92 110 A G T <<5 + 0 0 26 -4,-1.2 -19,-1.8 -3,-0.7 2,-0.3 0.275 69.3 40.3 102.4 -11.1 -29.2 -10.0 5.2 93 111 A H E < -F 72 0C 20 -5,-0.6 2,-0.3 -21,-0.2 -21,-0.2 -0.980 52.4-148.3-155.0 165.2 -28.7 -13.7 5.8 94 112 A M E -F 71 0C 0 -23,-1.7 -23,-2.8 -2,-0.3 2,-0.1 -0.966 34.1-119.7-128.9 147.3 -27.3 -16.5 7.8 95 113 A T E > -F 70 0C 15 -2,-0.3 4,-3.5 -25,-0.2 5,-0.2 -0.426 27.8-105.8 -77.3 158.9 -26.2 -19.7 6.2 96 114 A V H > S+ 0 0 2 -27,-2.0 4,-2.9 -30,-0.3 -28,-0.2 0.919 123.4 45.0 -40.1 -53.7 -27.7 -23.1 7.1 97 115 A L H > S+ 0 0 64 -30,-2.7 4,-2.8 2,-0.2 -1,-0.2 0.884 112.6 49.4 -67.7 -43.7 -24.5 -24.0 9.0 98 116 A E H > S+ 0 0 41 -31,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.913 114.0 46.8 -59.7 -46.0 -24.2 -20.6 10.8 99 117 A A H X S+ 0 0 0 -4,-3.5 4,-2.6 2,-0.2 -2,-0.2 0.961 113.5 47.5 -62.2 -50.5 -27.9 -20.9 11.8 100 118 A A H X S+ 0 0 1 -4,-2.9 4,-2.3 -5,-0.2 -2,-0.2 0.904 113.3 48.4 -55.5 -44.6 -27.5 -24.5 13.0 101 119 A Q H X S+ 0 0 51 -4,-2.8 4,-3.3 1,-0.2 5,-0.3 0.909 112.2 48.3 -65.3 -42.4 -24.3 -23.6 15.0 102 120 A A H X S+ 0 0 9 -4,-2.4 4,-2.0 2,-0.2 6,-2.0 0.883 110.5 52.7 -62.3 -45.8 -25.9 -20.6 16.6 103 121 A A H X S+ 0 0 1 -4,-2.6 4,-0.5 4,-0.3 -2,-0.2 0.917 118.5 35.7 -50.1 -50.9 -28.9 -22.7 17.5 104 122 A V H < S+ 0 0 0 -4,-2.3 108,-0.2 -5,-0.2 -2,-0.2 0.903 126.8 33.4 -75.6 -44.8 -26.8 -25.3 19.2 105 123 A Q H < S+ 0 0 20 -4,-3.3 87,-2.3 -5,-0.2 88,-0.3 0.727 133.6 22.5 -92.3 -23.7 -24.0 -23.3 20.8 106 124 A L H < S- 0 0 21 -4,-2.0 -3,-0.2 -5,-0.3 -1,-0.2 0.403 94.9-124.3-117.3 -8.0 -25.7 -20.0 21.7 107 125 A S < - 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0 0 9 -2,-0.3 4,-2.6 -118,-0.2 5,-0.3 -0.929 27.4-116.4-121.4 156.5 -39.2 -38.2 28.1 160 178 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 -136,-0.2 0.910 116.1 47.0 -54.9 -44.9 -35.7 -38.6 29.5 161 179 A I H > S+ 0 0 24 -123,-2.4 4,-2.0 2,-0.2 5,-0.2 0.895 113.0 48.7 -67.2 -39.6 -35.4 -42.2 28.0 162 180 A A H > S+ 0 0 13 -124,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.957 116.6 42.2 -63.4 -46.1 -36.8 -41.1 24.6 163 181 A M H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.888 111.5 54.1 -72.2 -40.9 -34.4 -38.2 24.4 164 182 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 -5,-0.3 -1,-0.2 0.915 111.1 46.5 -56.1 -44.6 -31.4 -40.1 25.7 165 183 A R H X S+ 0 0 86 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.864 109.8 53.8 -69.6 -32.6 -31.9 -42.7 23.0 166 184 A T H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.938 108.8 49.9 -63.8 -42.1 -32.3 -40.0 20.4 167 185 A V H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.3 0.940 111.7 47.1 -57.6 -48.6 -28.9 -38.5 21.5 168 186 A A H X>S+ 0 0 2 -4,-2.2 4,-2.8 1,-0.2 5,-1.4 0.881 109.8 54.6 -63.3 -37.2 -27.3 -41.9 21.3 169 187 A K H X5S+ 0 0 67 -4,-2.3 6,-1.7 3,-0.2 4,-0.7 0.934 113.3 42.1 -59.4 -48.5 -28.9 -42.4 17.8 170 188 A V H <5S+ 0 0 0 -4,-2.4 6,-0.5 1,-0.2 -2,-0.2 0.901 125.5 31.5 -66.3 -45.2 -27.4 -39.2 16.6 171 189 A L H <5S+ 0 0 16 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.764 140.1 7.7 -89.8 -29.7 -23.9 -39.5 18.1 172 190 A Y H <5S+ 0 0 51 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.1 0.572 111.3 72.8-126.9 -18.6 -23.4 -43.3 18.1 173 191 A G S < - 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0 0 0 22,-0.1 2,-0.4 -8,-0.1 21,-0.2 -0.302 56.0-178.8 -59.4 138.8 2.6 -3.5 12.7 408 156 B R - 0 0 82 19,-2.2 2,-0.6 16,-0.1 19,-0.2 -0.979 22.8-156.6-146.1 128.8 4.7 -5.9 14.9 409 157 B L + 0 0 3 -17,-0.4 -13,-0.4 -2,-0.4 -14,-0.1 -0.941 22.2 162.3-101.9 125.5 4.0 -8.8 17.2 410 158 B D + 0 0 58 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.692 60.4 26.1-109.9 -29.1 6.7 -9.2 19.7 411 159 B R S S- 0 0 39 -19,-0.1 -1,-0.2 -20,-0.1 2,-0.1 -0.862 71.8-114.5-138.7 161.8 5.0 -11.3 22.4 412 160 B K > - 0 0 96 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.286 60.2 -40.3 -83.6 179.1 2.2 -13.8 22.9 413 161 B E T 4 S+ 0 0 1 -34,-0.3 -1,-0.1 1,-0.3 -30,-0.0 -0.622 113.7 14.3 -86.3 151.5 -0.9 -13.2 25.0 414 162 B P T >4 S+ 0 0 43 0, 0.0 3,-1.8 0, 0.0 -1,-0.3 -0.999 123.1 52.4 -92.0 -2.4 -1.5 -11.8 27.6 415 163 B E G >4 S+ 0 0 61 1,-0.3 3,-1.9 2,-0.2 4,-0.2 0.784 98.9 66.7 -68.1 -25.1 1.8 -10.0 28.0 416 164 B M G 3< S+ 0 0 1 -4,-1.9 3,-0.5 1,-0.3 -101,-0.4 0.788 98.1 56.8 -64.2 -21.0 1.5 -8.5 24.5 417 165 B S G < S+ 0 0 14 -3,-1.8 69,-1.9 1,-0.2 -1,-0.3 0.327 73.3 105.1 -88.3 5.7 -1.5 -6.6 26.0 418 166 B D < - 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0 0 6 -2,-0.3 4,-2.8 -118,-0.2 5,-0.3 -0.933 26.6-116.0-118.8 156.9 -0.7 2.6 13.7 430 178 B P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 -136,-0.2 0.897 116.3 46.6 -56.8 -41.8 -4.3 3.2 12.7 431 179 B I H > S+ 0 0 19 -123,-2.6 4,-2.3 2,-0.2 5,-0.2 0.928 112.7 48.4 -69.3 -41.9 -3.3 3.8 9.1 432 180 B A H > S+ 0 0 11 -124,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.946 116.2 43.5 -61.1 -48.1 -1.0 0.7 8.8 433 181 B M H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.893 111.2 53.4 -68.6 -40.0 -3.7 -1.5 10.4 434 182 B A H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.3 -1,-0.2 0.894 110.8 48.0 -56.0 -43.7 -6.5 0.0 8.3 435 183 B R H X S+ 0 0 102 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.875 110.5 51.3 -67.0 -33.4 -4.5 -0.7 5.2 436 184 B T H X S+ 0 0 2 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.915 109.5 50.6 -68.4 -42.0 -3.9 -4.3 6.4 437 185 B V H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 5,-0.3 0.936 111.3 48.2 -55.3 -48.9 -7.6 -4.8 7.0 438 186 B A H X>S+ 0 0 2 -4,-2.3 4,-2.7 1,-0.2 5,-1.5 0.873 108.3 54.7 -66.5 -34.5 -8.3 -3.5 3.5 439 187 B K H <5S+ 0 0 89 -4,-2.0 6,-1.8 3,-0.2 4,-0.4 0.917 112.9 42.5 -62.3 -41.4 -5.6 -5.8 2.0 440 188 B V H <5S+ 0 0 0 -4,-2.0 6,-0.4 4,-0.2 -2,-0.2 0.918 126.0 31.0 -71.5 -44.4 -7.2 -8.9 3.6 441 189 B L H <5S+ 0 0 16 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.825 140.6 9.7 -85.3 -32.5 -10.9 -8.1 2.9 442 190 B Y T <5S+ 0 0 47 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.1 0.625 114.5 65.0-124.7 -24.5 -10.5 -6.1 -0.4 443 191 B G S - 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