==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-11 3UMC . COMPND 2 MOLECULE: HALOACID DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR P.PETIT,P.W.Y.CHAN,A.SAVCHENKO,A.F.YAKUNIN,E.A.EDWARDS,E.F.P . 930 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37553.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 678 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 101 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.3 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 . 4 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 . 37 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 113 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 363 39.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 27 2.9 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 4 0 0 0 8 6 3 11 0 2 1 4 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 3 15 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 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 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 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 -4 A L 0 0 145 0, 0.0 234,-0.2 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 9.7 26.1 20.3 21.0 2 -3 A Y - 0 0 109 232,-1.5 233,-0.1 2,-0.1 2,-0.1 0.858 360.0 -1.4 -63.5 -41.3 24.7 18.2 24.0 3 -2 A F S S- 0 0 39 231,-0.2 0, 0.0 3,-0.1 0, 0.0 0.429 81.8-155.0 -97.2-102.2 27.7 19.1 26.1 4 -1 A Q S S+ 0 0 166 -2,-0.1 -2,-0.1 172,-0.0 172,-0.0 -0.211 85.6 64.9 150.2 -30.7 30.0 21.3 23.8 5 0 A G S S+ 0 0 26 170,-0.1 2,-0.1 -4,-0.1 171,-0.1 0.886 77.6 100.3 -66.0 -41.2 33.3 20.6 25.6 6 1 A X + 0 0 10 1,-0.1 171,-0.2 169,-0.1 -3,-0.1 -0.265 38.9 160.1 -64.1 119.4 33.1 16.8 24.6 7 2 A R + 0 0 133 169,-2.4 114,-2.3 1,-0.2 2,-0.3 0.583 53.1 40.4-116.6 -18.4 35.4 16.2 21.6 8 3 A A E -ab 121 177A 1 168,-1.3 170,-2.4 112,-0.2 2,-0.5 -0.990 55.7-154.4-139.2 145.2 36.2 12.5 21.5 9 4 A I E -ab 122 178A 0 112,-3.0 114,-2.5 -2,-0.3 2,-0.4 -0.983 11.1-159.5-121.0 123.2 34.3 9.3 22.0 10 5 A L E -ab 123 179A 0 168,-3.0 170,-3.2 -2,-0.5 2,-0.5 -0.795 13.8-156.1 -94.0 143.7 36.2 6.2 23.0 11 6 A F E -ab 124 180A 0 112,-2.6 114,-3.1 -2,-0.4 170,-0.2 -0.969 18.8-137.0-126.2 133.8 34.6 2.9 22.4 12 7 A D - 0 0 10 168,-2.0 114,-0.2 -2,-0.5 3,-0.0 -0.458 25.9-163.8 -63.6 151.0 34.8 -0.5 23.8 13 8 A V >> + 0 0 0 112,-0.2 4,-2.2 3,-0.1 5,-1.7 0.838 58.4 77.1-117.7 -53.4 34.8 -2.9 20.8 14 9 A F B 45S-f 18 0B 7 1,-0.2 2,-1.6 3,-0.2 168,-0.2 -0.460 121.6 -10.6 -61.6 122.4 34.0 -6.5 21.7 15 10 A G T 45S+ 0 0 0 3,-2.0 -1,-0.2 -2,-0.3 189,-0.1 -0.284 129.6 71.6 82.6 -54.1 30.4 -6.8 22.4 16 11 A T T 45S+ 0 0 0 -2,-1.6 -2,-0.2 1,-0.1 -3,-0.1 0.915 123.1 4.0 -58.6 -44.7 29.8 -3.1 22.3 17 12 A L T <5S+ 0 0 0 -4,-2.2 89,-1.9 1,-0.2 2,-0.3 0.677 130.7 42.9-114.5 -29.7 30.3 -2.7 18.5 18 13 A V E + G 0 104B 14 85,-3.1 4,-1.5 -2,-0.3 85,-0.6 -0.737 31.0 171.9 -93.7 91.1 29.1 -9.6 17.9 20 15 A W H > S+ 0 0 0 -2,-1.2 4,-2.7 1,-0.2 5,-0.3 0.892 71.3 58.2 -68.8 -40.2 32.0 -11.9 18.6 21 16 A R H > S+ 0 0 36 184,-0.4 4,-2.7 1,-0.2 5,-0.2 0.936 108.4 43.2 -62.7 -51.3 30.0 -14.9 19.7 22 17 A S H > S+ 0 0 47 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.879 115.5 50.8 -56.7 -43.3 28.0 -15.3 16.4 23 18 A S H X S+ 0 0 8 -4,-1.5 4,-1.5 2,-0.2 -2,-0.2 0.865 111.6 45.6 -67.4 -39.1 31.2 -14.7 14.4 24 19 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 3,-0.3 0.955 112.5 51.1 -69.4 -45.8 33.2 -17.3 16.3 25 20 A I H X S+ 0 0 28 -4,-2.7 4,-1.8 -5,-0.3 -2,-0.2 0.949 110.8 50.0 -53.5 -50.4 30.4 -19.8 16.1 26 21 A E H X S+ 0 0 95 -4,-2.6 4,-1.2 1,-0.2 -1,-0.3 0.838 110.2 49.0 -54.7 -38.0 30.1 -19.3 12.4 27 22 A Q H X S+ 0 0 32 -4,-1.5 4,-1.4 -3,-0.3 -1,-0.2 0.884 108.1 53.5 -78.1 -39.3 33.8 -19.8 11.9 28 23 A F H X S+ 0 0 4 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.847 109.4 50.1 -54.7 -38.8 33.9 -23.0 13.9 29 24 A Q H X S+ 0 0 99 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.683 105.7 54.1 -74.7 -31.0 31.1 -24.4 11.7 30 25 A A H X S+ 0 0 28 -4,-1.2 4,-0.7 -5,-0.2 -1,-0.2 0.801 112.6 47.1 -68.1 -31.7 32.8 -23.5 8.5 31 26 A L H >X S+ 0 0 4 -4,-1.4 4,-3.3 2,-0.2 3,-0.6 0.889 106.2 54.5 -73.7 -45.4 35.7 -25.5 9.9 32 27 A E H 3< S+ 0 0 56 -4,-1.9 5,-0.4 1,-0.3 -2,-0.2 0.925 107.4 53.5 -58.6 -38.0 33.6 -28.4 11.0 33 28 A R H 3< S+ 0 0 175 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.766 113.1 42.6 -65.2 -29.7 32.4 -28.7 7.4 34 29 A E H << S+ 0 0 112 -4,-0.7 -2,-0.2 -3,-0.6 -1,-0.2 0.810 114.9 53.3 -84.8 -40.4 36.0 -28.8 6.1 35 30 A L S < S- 0 0 87 -4,-3.3 2,-1.1 2,-0.1 3,-0.1 0.042 115.7 -69.4 -73.7-166.3 37.3 -31.2 8.8 36 31 A G S S- 0 0 80 1,-0.1 -3,-0.1 2,-0.1 -1,-0.1 -0.778 84.9 -63.4 -89.1 95.8 35.6 -34.5 9.4 37 32 A G S S+ 0 0 47 -2,-1.1 -2,-0.1 -5,-0.4 -1,-0.1 0.024 92.4 25.0 68.1-165.1 32.2 -33.8 11.0 38 33 A T + 0 0 125 1,-0.1 -2,-0.1 -3,-0.1 -9,-0.0 0.127 43.8 179.8 -62.4 140.4 31.1 -32.2 14.2 39 34 A L - 0 0 24 -4,-0.0 2,-1.6 -11,-0.0 3,-0.2 -0.931 38.8-114.1-120.1 150.9 32.9 -29.7 16.5 40 35 A P > + 0 0 42 0, 0.0 4,-2.5 0, 0.0 5,-0.3 -0.538 46.0 167.3 -84.9 72.7 31.5 -28.2 19.7 41 36 A C H > + 0 0 12 -2,-1.6 4,-2.2 1,-0.2 5,-0.2 0.886 69.1 43.9 -53.5 -51.3 31.2 -24.6 18.4 42 37 A V H > S+ 0 0 71 -3,-0.2 4,-2.9 1,-0.2 5,-0.2 0.942 114.9 46.9 -67.6 -46.1 29.1 -23.1 21.1 43 38 A E H > S+ 0 0 113 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.889 114.4 47.3 -67.1 -42.4 30.9 -24.7 24.1 44 39 A L H X S+ 0 0 10 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.942 114.0 47.7 -57.8 -52.7 34.4 -23.7 22.7 45 40 A T H X S+ 0 0 0 -4,-2.2 4,-1.7 -5,-0.3 -2,-0.2 0.934 116.3 43.1 -56.3 -50.2 33.3 -20.2 21.9 46 41 A D H X S+ 0 0 51 -4,-2.9 4,-0.6 1,-0.2 -1,-0.2 0.867 116.3 45.5 -70.3 -40.3 31.7 -19.6 25.3 47 42 A R H >X S+ 0 0 77 -4,-2.5 4,-1.5 -5,-0.2 3,-0.7 0.862 109.1 56.8 -68.1 -37.7 34.4 -21.3 27.4 48 43 A W H >X S+ 0 0 2 -4,-2.6 4,-0.8 1,-0.3 3,-0.5 0.940 100.8 57.4 -61.0 -43.5 37.2 -19.4 25.5 49 44 A R H 3< S+ 0 0 25 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.745 117.5 34.2 -60.4 -25.4 35.7 -16.1 26.3 50 45 A Q H X< S+ 0 0 95 -3,-0.7 3,-0.8 -4,-0.6 -1,-0.3 0.639 100.9 77.5 -99.0 -17.8 36.0 -16.9 30.0 51 46 A Q H << S+ 0 0 64 -4,-1.5 4,-0.4 -3,-0.5 -2,-0.1 0.763 89.4 52.4 -74.0 -29.8 39.2 -19.0 30.1 52 47 A Y T 3X S+ 0 0 11 -4,-0.8 4,-2.8 1,-0.2 -1,-0.2 0.607 83.4 89.5 -85.0 -11.7 41.8 -16.3 29.9 53 48 A K H X>>S+ 0 0 58 -3,-0.8 4,-2.9 2,-0.3 3,-0.8 0.947 85.7 49.8 -55.0 -65.7 40.6 -14.2 32.8 54 49 A P H 3>5S+ 0 0 79 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.875 117.6 45.3 -33.8 -48.2 42.6 -15.8 35.6 55 50 A A H 3>5S+ 0 0 12 -4,-0.4 4,-1.9 2,-0.2 -2,-0.3 0.803 112.7 49.7 -68.9 -32.7 45.5 -15.3 33.2 56 51 A X H <5S+ 0 0 18 -4,-1.9 3,-1.2 1,-0.2 -2,-0.2 0.928 114.6 51.6 -61.0 -48.3 48.9 -10.1 34.1 60 55 A R H 3<5S+ 0 0 61 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.870 109.8 47.6 -55.0 -46.3 47.1 -7.3 35.9 61 56 A N T 3<5S- 0 0 105 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.477 113.4-115.8 -83.2 0.1 48.3 -8.3 39.4 62 57 A G T < 5S+ 0 0 58 -3,-1.2 -3,-0.2 -4,-0.5 -2,-0.1 0.325 81.3 125.9 82.4 -6.7 51.9 -8.7 38.1 63 58 A Q S > - 0 0 24 -2,-0.3 4,-1.9 1,-0.1 3,-0.7 -0.418 33.0 -96.4 -87.3 171.5 48.8 -9.2 24.6 69 64 A L H 3> S+ 0 0 0 58,-0.5 4,-3.0 1,-0.3 5,-0.2 0.824 121.3 58.4 -62.9 -38.1 45.3 -10.4 23.9 70 65 A D H 3> S+ 0 0 23 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.904 109.4 46.9 -53.3 -41.1 46.4 -12.5 20.8 71 66 A Q H <> S+ 0 0 74 -3,-0.7 4,-2.7 2,-0.2 -2,-0.2 0.892 111.7 48.9 -69.2 -41.0 48.8 -14.4 23.0 72 67 A L H X S+ 0 0 1 -4,-1.9 4,-2.4 1,-0.2 5,-0.2 0.891 110.5 51.6 -68.5 -35.7 46.2 -15.0 25.7 73 68 A H H X S+ 0 0 0 -4,-3.0 4,-1.8 -5,-0.2 -2,-0.2 0.902 111.6 48.1 -61.4 -41.0 43.8 -16.1 23.0 74 69 A R H X S+ 0 0 49 -4,-2.0 4,-1.8 -5,-0.2 -2,-0.2 0.960 113.4 45.7 -62.2 -56.6 46.4 -18.6 21.8 75 70 A Q H >X S+ 0 0 88 -4,-2.7 4,-2.1 1,-0.2 3,-0.8 0.966 113.6 48.2 -46.2 -65.3 47.3 -20.0 25.2 76 71 A S H 3X S+ 0 0 7 -4,-2.4 4,-1.3 1,-0.3 -1,-0.2 0.827 108.6 54.8 -54.7 -37.1 43.7 -20.4 26.3 77 72 A L H 3X S+ 0 0 4 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.3 0.883 108.5 48.5 -62.0 -41.7 42.8 -22.1 23.0 78 73 A E H S+ 0 0 11 -4,-1.7 5,-2.4 -3,-0.4 4,-0.4 0.796 110.9 47.9 -65.1 -30.6 41.8 -28.1 22.8 82 77 A G H ><5S+ 0 0 48 -4,-1.9 3,-2.7 3,-0.2 -2,-0.3 0.986 112.4 42.3 -64.0 -77.3 43.4 -30.3 25.5 83 78 A E H 3<5S+ 0 0 125 -4,-2.0 -2,-0.2 1,-0.3 -3,-0.2 0.869 120.4 44.6 -34.4 -58.0 40.5 -30.6 27.9 84 79 A F T 3<5S- 0 0 46 -4,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.538 110.6-126.3 -74.3 -9.3 38.1 -31.1 25.0 85 80 A G T < 5 + 0 0 57 -3,-2.7 2,-0.4 -4,-0.4 -3,-0.2 0.935 59.9 135.3 67.2 50.1 40.4 -33.5 23.3 86 81 A L < - 0 0 65 -5,-2.4 2,-0.4 -6,-0.1 -1,-0.3 -0.994 46.0-140.8-117.4 135.3 40.9 -32.2 19.8 87 82 A A - 0 0 106 -2,-0.4 2,-0.4 -5,-0.0 -5,-0.0 -0.799 19.2-163.6 -95.9 137.5 44.5 -32.2 18.6 88 83 A L - 0 0 48 -2,-0.4 2,-0.1 -10,-0.1 -7,-0.0 -0.975 14.6-138.8-130.4 125.4 45.6 -29.2 16.5 89 84 A D >> - 0 0 104 -2,-0.4 4,-2.3 1,-0.1 3,-1.8 -0.443 38.9-104.9 -68.6 149.3 48.5 -28.6 14.2 90 85 A E H 3> S+ 0 0 98 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.824 122.4 59.7 -41.9 -39.4 50.2 -25.2 14.5 91 86 A A H 3> S+ 0 0 66 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.855 110.2 42.5 -62.2 -32.8 48.5 -24.1 11.2 92 87 A L H <> S+ 0 0 25 -3,-1.8 4,-2.9 2,-0.2 5,-0.2 0.885 110.5 53.5 -81.3 -41.2 45.1 -24.8 12.8 93 88 A L H X S+ 0 0 16 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.889 112.1 47.0 -58.6 -37.7 45.9 -23.2 16.2 94 89 A Q H X S+ 0 0 123 -4,-2.1 4,-1.1 -5,-0.3 -1,-0.2 0.927 113.1 49.1 -69.8 -43.2 47.0 -20.0 14.3 95 90 A R H < S+ 0 0 95 -4,-1.4 3,-0.4 -5,-0.2 -2,-0.2 0.909 112.8 45.6 -61.2 -46.6 43.9 -20.1 12.2 96 91 A I H >< S+ 0 0 5 -4,-2.9 3,-1.8 1,-0.2 4,-0.3 0.917 109.2 54.8 -69.5 -44.5 41.5 -20.6 15.1 97 92 A T H >< S+ 0 0 12 -4,-2.1 3,-0.7 1,-0.3 -1,-0.2 0.756 102.9 58.7 -51.8 -31.2 43.1 -17.9 17.2 98 93 A G G >< S+ 0 0 13 -4,-1.1 3,-1.7 -3,-0.4 -1,-0.3 0.358 78.4 91.6 -86.2 0.1 42.6 -15.4 14.3 99 94 A F G X S+ 0 0 4 -3,-1.8 3,-1.4 1,-0.3 -1,-0.2 0.860 79.4 61.2 -55.9 -38.7 38.9 -16.0 14.4 100 95 A W G < S+ 0 0 0 -3,-0.7 -1,-0.3 -4,-0.3 -2,-0.1 0.433 92.1 68.7 -68.8 0.7 38.8 -13.1 16.8 101 96 A H G < S+ 0 0 18 -3,-1.7 2,-0.5 1,-0.2 38,-0.3 0.518 94.8 54.7-100.5 -6.8 40.1 -10.9 14.0 102 97 A R S < S+ 0 0 97 -3,-1.4 2,-0.4 -4,-0.2 -1,-0.2 -0.909 72.1 163.1-130.7 98.5 37.0 -11.1 11.8 103 98 A L - 0 0 0 -2,-0.5 -83,-0.1 33,-0.2 37,-0.1 -0.983 35.8-121.1-132.1 137.5 33.9 -10.0 13.6 104 99 A R E -G 19 0B 109 -85,-0.6 -85,-3.1 -2,-0.4 -81,-0.1 -0.444 26.4-130.0 -76.7 132.4 30.5 -8.9 12.5 105 100 A P E -G 18 0B 32 0, 0.0 -87,-0.3 0, 0.0 -1,-0.1 -0.482 27.6-105.3 -68.0 144.9 29.3 -5.5 13.4 106 101 A W >> - 0 0 31 -89,-1.9 3,-1.7 -2,-0.1 4,-0.6 -0.325 43.5 -98.8 -57.9 158.2 25.8 -5.0 15.0 107 102 A P T 34 S+ 0 0 132 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.728 122.9 41.9 -56.3 -25.4 23.3 -3.6 12.5 108 103 A D T 3> S+ 0 0 21 2,-0.1 4,-2.4 1,-0.1 5,-0.3 0.529 91.6 87.1 -93.0 -15.5 23.7 -0.1 13.9 109 104 A T H <> S+ 0 0 0 -3,-1.7 4,-2.8 1,-0.2 5,-0.2 0.958 90.5 40.6 -61.4 -56.2 27.5 0.0 14.4 110 105 A L H X S+ 0 0 67 -4,-0.6 4,-2.5 1,-0.2 -1,-0.2 0.930 119.3 44.3 -56.8 -48.1 28.7 1.2 11.0 111 106 A A H > S+ 0 0 48 -4,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.883 114.6 48.9 -66.7 -43.6 26.0 3.8 10.4 112 107 A G H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.884 110.2 50.2 -65.8 -41.0 26.2 5.1 13.9 113 108 A X H X S+ 0 0 0 -4,-2.8 4,-2.1 -5,-0.3 -2,-0.2 0.940 110.9 50.6 -63.4 -42.0 30.0 5.4 13.8 114 109 A H H < S+ 0 0 81 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.834 112.1 48.2 -64.8 -33.4 29.7 7.3 10.4 115 110 A A H >< S+ 0 0 22 -4,-1.9 3,-0.9 -5,-0.2 4,-0.4 0.909 113.2 45.1 -67.2 -49.8 27.2 9.6 11.9 116 111 A L H >X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 3,-1.1 0.790 98.5 72.7 -64.7 -27.3 29.2 10.3 15.1 117 112 A K T 3< S+ 0 0 76 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.1 0.722 85.3 66.6 -68.1 -19.9 32.5 10.9 13.3 118 113 A A T <4 S+ 0 0 71 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.878 116.6 23.7 -66.1 -39.6 31.3 14.2 11.9 119 114 A D T <4 S+ 0 0 105 -3,-1.1 2,-0.3 -4,-0.4 -2,-0.2 0.655 125.4 38.2-103.0 -11.0 31.2 15.8 15.3 120 115 A Y S < S- 0 0 16 -4,-1.6 2,-0.4 -111,-0.0 -112,-0.2 -0.942 75.0-111.5-146.6 144.8 33.7 13.7 17.3 121 116 A W E -a 8 0A 35 -114,-2.3 -112,-3.0 -2,-0.3 2,-0.5 -0.664 37.0-146.8 -69.7 142.1 37.0 11.9 17.1 122 117 A L E +a 9 0A 0 -2,-0.4 23,-2.7 -114,-0.2 24,-1.6 -0.941 21.7 173.0-116.2 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2,-0.2 5,-0.2 0.831 68.9 63.1 -67.2 -30.9 53.6 25.7 57.5 723 16 D R H > S+ 0 0 34 181,-0.3 4,-2.6 1,-0.2 5,-0.2 0.978 107.0 38.8 -65.9 -51.9 51.4 28.5 58.9 724 17 D S H > S+ 0 0 48 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.806 116.0 53.9 -68.1 -30.5 53.3 29.2 62.1 725 18 D S H X S+ 0 0 5 -4,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.870 110.3 45.6 -70.4 -38.2 56.7 28.8 60.3 726 19 D L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 3,-0.3 0.983 117.7 44.5 -64.1 -48.2 55.7 31.3 57.6 727 20 D I H X S+ 0 0 19 -4,-2.6 4,-2.4 1,-0.3 -2,-0.2 0.922 112.8 50.8 -63.0 -43.8 54.4 33.7 60.3 728 21 D E H X S+ 0 0 96 -4,-2.8 4,-1.6 1,-0.2 -1,-0.3 0.804 114.2 44.8 -64.5 -29.8 57.4 33.2 62.6 729 22 D Q H X S+ 0 0 29 -4,-1.5 4,-1.1 -3,-0.3 -1,-0.2 0.865 109.7 52.7 -83.8 -38.7 59.8 33.9 59.7 730 23 D F H >X S+ 0 0 2 -4,-2.7 4,-1.5 2,-0.2 3,-0.8 0.980 113.6 47.9 -53.9 -57.5 57.9 37.0 58.3 731 24 D Q H >X S+ 0 0 72 -4,-2.4 3,-0.6 1,-0.2 4,-0.5 0.951 107.5 50.4 -39.2 -85.2 58.1 38.4 61.9 732 25 D A H 3< S+ 0 0 46 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.615 107.3 60.0 -39.8 -21.8 61.9 37.7 62.5 733 26 D L H X< S+ 0 0 14 -4,-1.1 3,-2.4 -3,-0.8 -1,-0.2 0.993 92.3 63.9 -65.4 -70.1 62.6 39.4 59.2 734 27 D E H << S+ 0 0 92 -4,-1.5 -2,-0.2 -3,-0.6 -1,-0.1 0.676 86.8 69.5 -15.1 -60.5 61.0 42.8 60.1 735 28 D R T 3< 0 0 196 -4,-0.5 -1,-0.3 0, 0.0 -2,-0.1 0.485 360.0 360.0 -54.3 -1.4 63.5 43.6 62.9 736 29 D E < 0 0 161 -3,-2.4 -3,-0.0 0, 0.0 0, 0.0 -0.895 360.0 360.0-105.7 360.0 66.1 44.0 60.1 737 ! 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 0.0 738 34 D L 0 0 80 0, 0.0 2,-1.3 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 135.1 54.8 44.1 56.6 739 35 D P >> + 0 0 29 0, 0.0 4,-2.2 0, 0.0 3,-0.7 -0.429 360.0 167.9 -90.6 67.7 51.5 42.1 56.8 740 36 D C H 3> S+ 0 0 12 -2,-1.3 4,-2.1 1,-0.2 5,-0.2 0.871 74.1 39.7 -33.6 -70.6 52.7 38.5 57.9 741 37 D V H 3> S+ 0 0 54 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.755 114.0 55.7 -65.6 -24.8 49.4 36.8 58.8 742 38 D E H <4 S+ 0 0 99 -3,-0.7 4,-0.4 2,-0.2 -1,-0.2 0.949 112.1 37.2 -77.6 -52.0 47.4 38.4 56.0 743 39 D L H >X S+ 0 0 14 -4,-2.2 3,-2.6 2,-0.2 4,-1.4 0.956 113.2 57.1 -68.2 -45.0 49.5 37.3 53.0 744 40 D T H >X S+ 0 0 1 -4,-2.1 3,-1.3 1,-0.3 4,-0.7 0.932 106.5 51.4 -47.0 -52.4 50.3 33.8 54.5 745 41 D D H 3< S+ 0 0 57 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.601 115.3 41.8 -68.1 -8.8 46.6 33.2 54.7 746 42 D R H <> S+ 0 0 139 -3,-2.6 4,-1.9 -4,-0.4 -1,-0.3 0.587 93.9 84.0-106.1 -9.4 46.2 34.2 51.1 747 43 D W H 4 S+ 0 0 91 1,-0.2 3,-0.6 -4,-0.2 -1,-0.3 0.838 104.6 66.2 -69.4 -31.5 44.7 30.2 47.5 750 46 D Q H 3< S+ 0 0 58 -4,-1.9 4,-0.3 1,-0.2 -2,-0.2 0.870 105.2 39.4 -61.4 -41.0 46.7 32.6 45.3 751 47 D Y H 3X S+ 0 0 19 -4,-1.4 4,-2.3 1,-0.2 3,-0.5 0.622 89.9 97.3 -83.1 -10.3 48.5 29.9 43.3 752 48 D K H S+ 0 0 63 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.883 110.0 51.3 -78.9 -33.4 44.3 28.8 39.5 754 50 D A H > S+ 0 0 14 -3,-0.5 4,-2.8 -4,-0.3 3,-0.5 0.982 112.6 47.5 -55.3 -54.3 47.8 28.5 38.0 755 51 D X H X S+ 0 0 15 -4,-2.3 4,-2.6 1,-0.3 -1,-0.2 0.900 110.3 52.6 -55.0 -42.5 48.0 25.0 39.4 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