==== 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 TOXIN 11-JUL-11 3STQ . COMPND 2 MOLECULE: PUTATIVE UNCHARACTERIZED PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR T.T.ZOU,M.T.WANG,Q.JIN,S.CUI . 507 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28815.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 380 75.0 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 . 16 3.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 8 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 301 59.4 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+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 3 1 3 0 0 0 0 0 0 0 0 0 0 0 3 1 0 2 1 0 1 0 0 0 2 2 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 . 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 -12 A D > 0 0 114 0, 0.0 4,-1.9 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 108.5 48.9 -20.3 65.3 2 -11 A P H > + 0 0 113 0, 0.0 4,-1.8 0, 0.0 3,-0.3 0.924 360.0 36.7 -55.6 -67.5 52.1 -22.2 66.0 3 -10 A L H > S+ 0 0 73 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.724 113.1 62.6 -59.6 -24.2 54.1 -22.1 62.7 4 -9 A E H > S+ 0 0 25 -3,-0.3 4,-3.3 2,-0.2 5,-0.5 0.946 103.0 43.8 -72.7 -49.6 52.9 -18.6 62.1 5 -8 A V H X S+ 0 0 75 -4,-1.9 4,-2.8 -3,-0.3 -2,-0.2 0.944 110.3 59.7 -59.6 -44.1 54.4 -16.9 65.1 6 -7 A L H < S+ 0 0 54 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.886 117.0 30.7 -46.8 -44.7 57.5 -18.8 64.3 7 -6 A F H < S+ 0 0 30 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.852 139.1 16.8 -86.3 -34.1 57.8 -17.2 60.9 8 -5 A Q H < S- 0 0 8 -4,-3.3 -3,-0.2 1,-0.2 359,-0.2 0.461 94.7-131.1-122.1 -9.1 56.2 -13.8 61.5 9 -4 A G < - 0 0 20 -4,-2.8 -1,-0.2 -5,-0.5 -2,-0.1 -0.209 44.3 -40.9 78.5-173.2 56.2 -13.2 65.3 10 -3 A P - 0 0 95 0, 0.0 354,-0.1 0, 0.0 2,-0.0 -0.273 64.0 -86.7 -86.4 170.2 53.2 -12.0 67.4 11 -2 A E - 0 0 77 354,-0.1 2,-0.3 352,-0.1 354,-0.3 -0.317 42.7-143.5 -63.1 156.0 50.5 -9.3 66.8 12 -1 A A E -A 364 0A 15 352,-2.0 352,-2.0 -2,-0.0 2,-0.4 -0.891 16.3-107.8-123.3 156.3 51.3 -5.8 67.8 13 0 A S E +A 363 0A 94 -2,-0.3 2,-0.3 350,-0.2 350,-0.2 -0.705 48.8 155.2 -81.5 128.8 49.2 -3.0 69.3 14 1 A M E -A 362 0A 16 348,-2.6 348,-3.1 -2,-0.4 2,-0.5 -0.972 38.2-122.6-148.6 163.4 48.3 -0.2 67.0 15 2 A N E +A 361 0A 95 -2,-0.3 2,-0.3 346,-0.2 346,-0.2 -0.942 40.5 147.4-112.4 120.6 45.6 2.4 66.6 16 3 A L E -A 360 0A 5 344,-2.1 344,-2.0 -2,-0.5 -2,-0.1 -0.981 49.0-104.0-143.5 151.3 43.6 2.6 63.4 17 4 A K >> - 0 0 0 -2,-0.3 4,-1.0 342,-0.2 3,-0.7 -0.453 34.2-117.2 -67.9 150.1 40.0 3.6 62.6 18 5 A P H >> S+ 0 0 10 0, 0.0 4,-1.1 0, 0.0 3,-0.7 0.867 114.7 60.6 -55.1 -36.1 37.7 0.7 61.9 19 6 A Q H 3> S+ 0 0 2 1,-0.2 4,-2.2 337,-0.2 5,-0.1 0.767 97.2 59.8 -59.2 -37.6 37.2 2.1 58.3 20 7 A T H <> S+ 0 0 1 -3,-0.7 4,-2.8 1,-0.2 -1,-0.2 0.850 99.6 54.6 -62.9 -36.5 40.9 1.8 57.6 21 8 A L H < S+ 0 0 9 -4,-2.6 3,-1.6 1,-0.2 4,-0.5 0.861 106.0 61.9 -68.0 -36.1 49.5 -10.0 41.0 36 23 A D H >< S+ 0 0 73 -4,-2.7 3,-0.8 1,-0.3 4,-0.4 0.853 102.9 51.0 -50.3 -41.1 48.1 -13.6 40.9 37 24 A A T 3< S+ 0 0 75 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.467 104.1 60.5 -79.5 -1.5 47.3 -13.0 37.2 38 25 A Q T < S+ 0 0 90 -3,-1.6 -1,-0.2 -4,-0.2 -2,-0.2 0.495 82.9 77.3-105.3 -5.2 50.9 -11.9 36.6 39 26 A L < + 0 0 36 -3,-0.8 2,-0.4 -4,-0.5 3,-0.3 0.912 69.1 95.6 -66.4 -43.6 52.7 -15.0 37.6 40 27 A Q S S+ 0 0 145 -4,-0.4 -1,-0.0 1,-0.2 -3,-0.0 -0.332 100.9 1.6 -55.4 107.0 51.9 -16.8 34.4 41 28 A N S S+ 0 0 164 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.988 83.3 140.8 69.5 79.0 55.0 -16.1 32.3 42 29 A D - 0 0 49 -3,-0.3 -1,-0.2 0, 0.0 -3,-0.0 -0.936 60.7 -96.2-127.7 155.2 57.7 -14.2 34.2 43 30 A D > - 0 0 92 -2,-0.3 4,-2.4 1,-0.1 3,-0.3 -0.379 46.3-104.3 -63.7 154.4 61.3 -15.0 33.9 44 31 A P H > S+ 0 0 114 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.795 116.9 49.9 -59.8 -34.7 62.4 -17.3 36.8 45 32 A Q H > S+ 0 0 154 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.912 114.7 43.4 -70.3 -44.4 64.2 -14.6 38.9 46 33 A N H > S+ 0 0 63 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.863 111.6 53.3 -67.6 -37.7 61.3 -12.2 38.8 47 34 A A H X S+ 0 0 20 -4,-2.4 4,-3.2 1,-0.2 5,-0.2 0.901 104.9 56.6 -68.2 -37.3 58.6 -14.8 39.4 48 35 A A H X S+ 0 0 58 -4,-1.8 4,-2.0 -5,-0.3 -1,-0.2 0.902 108.6 46.3 -56.8 -41.9 60.5 -15.9 42.5 49 36 A E H X S+ 0 0 109 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.911 112.7 49.7 -70.2 -43.8 60.3 -12.3 43.9 50 37 A L H X S+ 0 0 14 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.927 110.4 49.9 -58.1 -47.1 56.7 -12.1 43.0 51 38 A E H X S+ 0 0 104 -4,-3.2 4,-1.8 1,-0.2 -2,-0.2 0.916 111.2 50.4 -58.0 -39.6 56.0 -15.5 44.7 52 39 A Q H X S+ 0 0 82 -4,-2.0 4,-1.3 1,-0.2 -1,-0.2 0.854 110.3 48.8 -70.9 -34.5 57.8 -14.2 47.8 53 40 A L H X S+ 0 0 33 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.882 107.9 54.3 -66.3 -44.5 55.8 -11.0 47.9 54 41 A L H X S+ 0 0 7 -4,-2.5 4,-3.2 2,-0.2 5,-0.3 0.860 101.2 59.9 -60.9 -36.0 52.5 -12.9 47.6 55 42 A V H X S+ 0 0 57 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.958 109.8 43.4 -53.5 -50.0 53.5 -15.0 50.6 56 43 A G H X S+ 0 0 2 -4,-1.3 4,-2.3 1,-0.2 -2,-0.2 0.876 113.6 50.4 -62.0 -42.2 53.6 -11.7 52.5 57 44 A Y H X S+ 0 0 6 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.928 110.4 49.2 -64.4 -43.4 50.4 -10.5 51.0 58 45 A D H X S+ 0 0 86 -4,-3.2 4,-2.0 2,-0.2 -2,-0.2 0.916 112.7 46.6 -62.6 -43.8 48.5 -13.7 51.8 59 46 A L H X S+ 0 0 42 -4,-2.0 4,-3.0 -5,-0.3 -1,-0.2 0.936 112.0 51.4 -66.0 -43.1 49.6 -13.7 55.4 60 47 A A H X S+ 0 0 2 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.911 108.2 51.6 -58.6 -40.6 48.8 -10.1 55.8 61 48 A A H X S+ 0 0 24 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.894 110.6 49.2 -65.7 -38.1 45.3 -10.7 54.4 62 49 A D H X S+ 0 0 73 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.931 110.4 50.1 -60.5 -48.5 44.9 -13.5 56.9 63 50 A D H X S+ 0 0 1 -4,-3.0 4,-1.7 1,-0.2 -2,-0.2 0.895 112.2 47.5 -57.0 -43.2 46.1 -11.1 59.7 64 51 A L H X S+ 0 0 4 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.864 108.1 55.5 -68.1 -40.1 43.6 -8.4 58.6 65 52 A K H X S+ 0 0 77 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.940 106.4 50.5 -56.3 -48.6 40.7 -10.9 58.4 66 53 A N H X S+ 0 0 78 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.935 111.8 47.8 -58.1 -46.0 41.3 -12.0 62.0 67 54 A A H X S+ 0 0 14 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.849 111.5 51.2 -60.8 -35.5 41.3 -8.4 63.2 68 55 A Y H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.891 104.5 56.0 -72.2 -38.4 38.1 -7.8 61.1 69 56 A E H < S+ 0 0 84 -4,-2.6 4,-0.5 2,-0.2 -2,-0.2 0.911 109.9 45.9 -60.0 -44.6 36.3 -10.8 62.6 70 57 A Q H >X S+ 0 0 133 -4,-1.8 3,-1.9 1,-0.2 4,-0.8 0.918 109.3 56.1 -57.8 -45.9 36.9 -9.3 66.1 71 58 A A H >X S+ 0 0 4 -4,-1.9 4,-1.6 1,-0.3 3,-0.8 0.833 95.3 65.6 -58.3 -33.1 35.8 -5.9 64.9 72 59 A L H 3< S+ 0 0 56 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.743 105.8 45.2 -62.1 -21.1 32.5 -7.5 63.8 73 60 A G H <4 S+ 0 0 70 -3,-1.9 -1,-0.3 -4,-0.5 -2,-0.2 0.618 113.5 47.8 -93.3 -15.6 31.9 -8.1 67.5 74 61 A Q H << S+ 0 0 121 -3,-0.8 2,-0.3 -4,-0.8 114,-0.3 0.578 111.6 40.7-103.0 -14.4 32.9 -4.6 68.7 75 62 A Y < - 0 0 53 -4,-1.6 2,-0.4 112,-0.1 112,-0.2 -0.857 68.8-129.8-130.4 169.4 31.0 -2.3 66.2 76 63 A S B S+B 186 0B 50 110,-2.6 110,-2.4 -2,-0.3 -3,-0.1 -0.944 83.2 30.8-118.8 139.3 27.7 -2.1 64.5 77 64 A G S S+ 0 0 34 -2,-0.4 -1,-0.1 1,-0.3 103,-0.1 0.543 74.6 140.2 97.3 6.9 27.1 -1.5 60.8 78 65 A L - 0 0 19 -3,-0.2 -1,-0.3 -6,-0.1 3,-0.1 -0.680 54.8-116.6 -81.1 135.0 30.2 -3.3 59.5 79 66 A P - 0 0 28 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 -0.344 39.1 -92.9 -65.5 149.3 29.6 -5.4 56.3 80 67 A P >> - 0 0 64 0, 0.0 4,-1.5 0, 0.0 3,-1.1 -0.335 38.6-112.3 -57.8 146.3 30.2 -9.1 56.6 81 68 A Y H 3> S+ 0 0 36 1,-0.3 4,-1.5 2,-0.2 3,-0.3 0.862 116.3 58.2 -49.5 -41.0 33.8 -10.0 55.7 82 69 A D H 3> S+ 0 0 100 1,-0.3 4,-0.6 2,-0.2 -1,-0.3 0.821 106.4 47.5 -64.5 -32.1 32.5 -11.8 52.6 83 70 A R H <4 S+ 0 0 179 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.803 105.3 62.1 -75.2 -28.3 30.8 -8.7 51.2 84 71 A L H < S+ 0 0 6 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.880 109.6 37.5 -66.8 -42.4 34.0 -6.7 51.9 85 72 A I H < 0 0 39 -4,-1.5 -1,-0.2 -56,-0.1 -2,-0.2 0.559 360.0 360.0 -87.2 -10.4 36.2 -8.6 49.5 86 73 A E < 0 0 187 -4,-0.6 -3,-0.1 -5,-0.2 -4,-0.0 0.244 360.0 360.0-110.5 360.0 33.4 -9.1 46.9 87 !* 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 88 -12 B D >> 0 0 119 0, 0.0 4,-2.0 0, 0.0 3,-0.8 0.000 360.0 360.0 360.0 105.7 22.9 45.2 17.2 89 -11 B P H 3> + 0 0 118 0, 0.0 4,-1.5 0, 0.0 0, 0.0 0.796 360.0 54.5 -50.1 -32.7 24.4 42.1 15.5 90 -10 B L H 3> S+ 0 0 97 2,-0.2 4,-0.7 1,-0.2 5,-0.1 0.870 106.8 49.3 -71.0 -39.0 26.3 41.3 18.7 91 -9 B E H X> S+ 0 0 133 -3,-0.8 3,-0.9 1,-0.2 4,-0.9 0.913 110.0 52.2 -63.6 -45.2 23.2 41.2 20.9 92 -8 B V H >< S+ 0 0 91 -4,-2.0 3,-0.8 1,-0.2 -1,-0.2 0.893 100.9 61.9 -56.1 -43.8 21.4 39.0 18.5 93 -7 B L H 3< S+ 0 0 116 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.703 113.6 33.0 -62.7 -24.3 24.2 36.5 18.4 94 -6 B F H << S+ 0 0 51 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.427 89.0 130.7-109.0 -5.8 23.9 35.6 22.2 95 -5 B Q << + 0 0 129 -4,-0.9 -3,-0.1 -3,-0.8 -4,-0.0 -0.211 31.1 167.4 -51.4 131.7 20.1 36.2 22.3 96 -4 B G - 0 0 14 348,-0.0 2,-0.4 349,-0.0 348,-0.1 -0.994 38.9-116.0-150.4 144.0 18.4 33.3 24.0 97 -3 B P - 0 0 81 0, 0.0 2,-1.9 0, 0.0 346,-0.1 -0.675 39.1-115.2 -74.1 132.3 14.9 32.4 25.4 98 -2 B E - 0 0 83 -2,-0.4 346,-0.2 346,-0.2 -2,-0.0 -0.508 41.1-154.5 -67.3 81.5 15.1 31.8 29.2 99 -1 B A E -C 443 0C 8 -2,-1.9 344,-2.3 344,-0.7 2,-0.5 -0.166 11.7-120.6 -58.5 149.8 14.2 28.1 29.0 100 0 B S E +C 442 0C 77 342,-0.2 2,-0.3 340,-0.1 342,-0.2 -0.833 44.4 160.1 -94.0 130.0 12.5 26.5 32.1 101 1 B M E -C 441 0C 18 340,-3.0 340,-3.1 -2,-0.5 2,-0.6 -0.977 39.2-113.7-147.0 157.7 14.5 23.5 33.4 102 2 B N E +C 440 0C 94 -2,-0.3 2,-0.3 338,-0.2 338,-0.2 -0.861 42.4 154.4 -97.9 124.2 14.9 21.4 36.6 103 3 B L E -C 439 0C 2 336,-3.2 336,-0.6 -2,-0.6 -2,-0.1 -0.993 42.8-114.9-144.5 138.7 18.2 21.6 38.4 104 4 B K > - 0 0 69 -2,-0.3 4,-1.5 334,-0.3 3,-0.4 -0.376 29.7-121.0 -62.7 148.3 19.2 21.0 42.0 105 5 B P H > S+ 0 0 4 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.853 115.0 58.1 -57.2 -36.6 20.5 24.1 43.8 106 6 B Q H > S+ 0 0 87 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.849 103.3 52.9 -62.6 -34.7 23.8 22.3 44.4 107 7 B T H > S+ 0 0 4 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.868 107.9 50.8 -66.2 -37.6 24.1 21.9 40.7 108 8 B L H X S+ 0 0 1 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.877 109.5 50.7 -68.0 -37.9 23.6 25.6 40.2 109 9 B M H X S+ 0 0 23 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.910 111.7 46.6 -66.5 -44.1 26.3 26.4 42.8 110 10 B V H X S+ 0 0 15 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.926 110.5 52.5 -63.3 -46.6 28.9 24.0 41.1 111 11 B A H X S+ 0 0 1 -4,-2.3 4,-2.3 1,-0.2 5,-0.2 0.897 109.8 51.7 -51.6 -42.9 28.1 25.5 37.7 112 12 B I H X S+ 0 0 4 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.942 111.0 44.9 -60.7 -53.2 28.7 28.9 39.2 113 13 B Q H X S+ 0 0 66 -4,-2.1 4,-3.0 2,-0.2 -1,-0.2 0.858 114.7 47.7 -61.8 -40.4 32.1 28.1 40.6 114 14 B C H X S+ 0 0 0 -4,-2.3 4,-3.3 2,-0.2 5,-0.3 0.900 111.2 48.9 -74.5 -41.4 33.4 26.2 37.5 115 15 B V H X S+ 0 0 2 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.952 116.1 46.1 -58.1 -45.6 32.3 29.0 35.1 116 16 B A H X S+ 0 0 15 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.929 114.0 47.6 -61.1 -49.2 34.0 31.4 37.4 117 17 B A H X S+ 0 0 10 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.939 113.8 46.5 -58.8 -49.1 37.1 29.2 37.8 118 18 B R H X S+ 0 0 44 -4,-3.3 4,-2.7 2,-0.2 5,-0.2 0.888 111.4 52.4 -63.3 -36.9 37.4 28.6 34.0 119 19 B T H X S+ 0 0 14 -4,-2.4 4,-2.7 -5,-0.3 -1,-0.2 0.945 110.6 47.7 -62.5 -46.3 37.0 32.4 33.3 120 20 B R H X S+ 0 0 130 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.920 113.7 47.6 -58.9 -46.1 39.7 33.2 35.8 121 21 B E H X S+ 0 0 47 -4,-2.5 4,-1.2 2,-0.2 -2,-0.2 0.889 114.6 45.0 -63.5 -44.0 42.1 30.6 34.2 122 22 B L H X S+ 0 0 8 -4,-2.7 4,-1.0 2,-0.2 -2,-0.2 0.852 110.2 54.4 -72.4 -34.8 41.4 31.7 30.7 123 23 B D H >X S+ 0 0 61 -4,-2.7 4,-0.7 -5,-0.2 3,-0.6 0.890 105.2 55.0 -61.4 -37.7 41.7 35.4 31.6 124 24 B A H >< S+ 0 0 57 -4,-1.9 3,-0.6 1,-0.2 -1,-0.2 0.839 101.4 57.8 -64.2 -34.1 45.2 34.5 33.0 125 25 B Q H >< S+ 0 0 91 -4,-1.2 3,-2.3 1,-0.2 -1,-0.2 0.822 93.6 68.7 -62.6 -30.3 46.1 33.0 29.7 126 26 B L H X< S+ 0 0 34 -4,-1.0 3,-1.6 -3,-0.6 -1,-0.2 0.872 85.7 67.7 -57.9 -37.7 45.4 36.4 28.0 127 27 B Q T << S+ 0 0 145 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.612 112.2 32.5 -58.5 -11.0 48.4 37.8 29.8 128 28 B N T < S+ 0 0 150 -3,-2.3 2,-0.3 -4,-0.1 -1,-0.3 0.104 96.8 98.5-138.0 26.4 50.5 35.6 27.6 129 29 B D S < S- 0 0 60 -3,-1.6 -3,-0.0 -4,-0.0 0, 0.0 -0.795 71.5-110.8-108.5 154.8 48.8 35.2 24.2 130 30 B D > - 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0 0 72 -2,-0.1 4,-2.7 1,-0.1 3,-0.9 -0.597 44.8 -99.4 -79.6 152.6 49.1 14.0 49.4 471 31 F P H 3> S+ 0 0 32 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.754 120.4 53.6 -48.9 -40.0 46.2 11.9 50.7 472 32 F Q H 3> S+ 0 0 69 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.924 116.2 38.6 -59.0 -47.3 44.7 14.6 52.9 473 33 F N H <> S+ 0 0 70 -3,-0.9 4,-2.9 2,-0.2 5,-0.2 0.918 114.3 53.1 -73.4 -45.3 44.5 17.0 49.9 474 34 F A H X S+ 0 0 4 -4,-2.7 4,-3.1 1,-0.2 5,-0.2 0.912 108.1 53.4 -53.7 -43.1 43.5 14.3 47.4 475 35 F A H X S+ 0 0 4 -4,-2.5 4,-1.7 -5,-0.3 -1,-0.2 0.928 111.3 43.1 -61.5 -46.7 40.6 13.3 49.8 476 36 F E H X S+ 0 0 124 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.937 115.0 51.7 -66.5 -44.1 39.2 16.8 50.0 477 37 F L H X S+ 0 0 26 -4,-2.9 4,-2.2 1,-0.2 3,-0.3 0.942 110.8 46.4 -51.9 -52.4 39.7 17.3 46.3 478 38 F E H X S+ 0 0 0 -4,-3.1 4,-1.6 1,-0.2 -1,-0.2 0.803 107.3 56.4 -74.7 -19.5 37.9 14.1 45.4 479 39 F Q H X S+ 0 0 62 -4,-1.7 4,-1.2 -5,-0.2 -1,-0.2 0.839 108.4 49.8 -71.6 -31.6 35.0 14.8 47.7 480 40 F L H X S+ 0 0 71 -4,-1.7 4,-1.9 -3,-0.3 -2,-0.2 0.896 108.0 53.5 -65.3 -43.7 34.6 18.1 45.8 481 41 F L H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.818 97.8 63.3 -63.2 -33.7 34.7 16.1 42.6 482 42 F V H X S+ 0 0 14 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.958 106.7 45.6 -53.5 -51.1 31.9 13.9 43.8 483 43 F G H X S+ 0 0 27 -4,-1.2 4,-2.5 1,-0.2 -2,-0.2 0.900 110.7 52.7 -54.5 -46.3 29.8 17.1 43.8 484 44 F Y H X S+ 0 0 6 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.887 110.2 48.2 -59.6 -39.9 31.1 18.0 40.3 485 45 F D H X S+ 0 0 5 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.891 111.8 48.1 -70.4 -38.5 30.1 14.6 38.9 486 46 F L H X S+ 0 0 101 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.878 112.8 50.4 -66.2 -38.4 26.6 14.8 40.5 487 47 F A H X S+ 0 0 2 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.922 108.6 51.1 -64.2 -43.7 26.3 18.3 39.0 488 48 F A H X S+ 0 0 14 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.900 110.2 49.5 -60.6 -40.7 27.4 17.1 35.6 489 49 F D H X S+ 0 0 43 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.912 113.0 47.2 -60.7 -46.9 24.8 14.3 35.7 490 50 F D H X S+ 0 0 5 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.917 112.9 47.6 -61.8 -46.5 22.1 16.8 36.7 491 51 F L H X S+ 0 0 2 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.842 109.6 56.1 -63.7 -33.1 23.2 19.3 34.0 492 52 F K H X S+ 0 0 77 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.894 104.8 49.9 -67.7 -42.5 23.1 16.4 31.5 493 53 F N H X S+ 0 0 106 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.924 111.6 48.9 -60.4 -45.9 19.5 15.4 32.2 494 54 F A H X S+ 0 0 7 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.922 111.1 50.8 -59.5 -44.4 18.4 19.0 31.7 495 55 F Y H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.894 106.5 53.5 -61.1 -42.4 20.3 19.3 28.5 496 56 F E H X S+ 0 0 90 -4,-2.4 4,-0.7 2,-0.2 -1,-0.2 0.894 110.3 49.6 -59.8 -40.1 18.7 16.0 27.2 497 57 F Q H >< S+ 0 0 128 -4,-2.0 3,-2.2 1,-0.2 -2,-0.2 0.987 109.8 49.1 -56.6 -61.2 15.4 17.7 27.9 498 58 F A H >X S+ 0 0 9 -4,-2.7 4,-2.5 1,-0.3 3,-2.4 0.838 102.1 63.4 -50.8 -38.3 16.3 20.9 26.1 499 59 F L H 3< S+ 0 0 52 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.805 101.7 51.9 -56.9 -29.2 17.5 18.9 23.1 500 60 F G T << S+ 0 0 71 -3,-2.2 -1,-0.3 -4,-0.7 -2,-0.2 0.343 116.6 39.3 -89.7 6.4 13.9 17.7 22.7 501 61 F Q T <4 S+ 0 0 111 -3,-2.4 2,-0.5 1,-0.3 -2,-0.2 0.617 110.0 53.2-124.9 -29.4 12.5 21.3 22.8 502 62 F Y S < S- 0 0 65 -4,-2.5 -1,-0.3 2,-0.1 2,-0.1 -0.952 72.1-134.1-119.9 127.1 15.0 23.4 20.8 503 63 F S S S+ 0 0 127 -2,-0.5 2,-0.3 -3,-0.1 -3,-0.0 -0.381 83.0 28.1 -69.4 158.2 16.2 22.8 17.3 504 64 F G + 0 0 64 1,-0.2 -2,-0.1 -5,-0.1 0, 0.0 -0.707 67.7 132.6 81.4-141.8 19.9 23.2 16.9 505 65 F L - 0 0 38 -2,-0.3 -1,-0.2 2,-0.0 3,-0.1 0.805 60.6-108.9 57.8 115.4 21.9 22.4 20.0 506 66 F P - 0 0 53 0, 0.0 5,-0.1 0, 0.0 -7,-0.0 -0.198 44.4 -80.6 -65.7 163.2 24.9 20.2 19.4 507 67 F P - 0 0 53 0, 0.0 3,-0.2 0, 0.0 4,-0.2 -0.353 42.4-114.9 -59.9 148.7 24.9 16.6 20.6 508 68 F Y S > S+ 0 0 17 1,-0.2 3,-1.4 2,-0.2 4,-0.5 0.873 115.3 55.6 -54.2 -41.3 25.8 16.3 24.3 509 69 F D G > S+ 0 0 120 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 0.905 102.8 52.3 -60.6 -46.2 29.0 14.4 23.4 510 70 F R G 3 S+ 0 0 207 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.2 0.414 106.4 60.3 -69.3 4.2 30.3 17.2 21.0 511 71 F L G < 0 0 14 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.526 360.0 360.0-109.5 -14.4 29.7 19.5 24.0 512 72 F I < 0 0 88 -3,-1.5 -3,-0.1 -4,-0.5 -2,-0.1 0.293 360.0 360.0-119.3 360.0 32.1 17.7 26.4