==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 27-SEP-02 1MW8 . COMPND 2 MOLECULE: 5'-D(*AP*CP*TP*TP*CP*GP*GP*GP*AP*TP*G)-3'; . SOURCE 2 SYNTHETIC: YES; . AUTHOR K.PERRY,A.MONDRAGON . 561 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28264.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 377 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 13.2 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 . 23 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 35.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 0 0 0 1 2 1 0 2 3 2 1 0 1 0 2 0 0 0 0 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 0 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 PARALLEL BRIDGES PER LADDER . 3 4 0 2 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 1 0 0 1 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 2 X G 0 0 88 0, 0.0 82,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 115.5 27.4 33.5 70.9 2 3 X K - 0 0 88 80,-0.3 82,-1.6 20,-0.1 83,-0.4 -0.253 360.0-124.2 -68.7 165.2 28.7 34.4 67.5 3 4 X A E -a 24 0A 13 20,-3.2 22,-3.3 80,-0.2 2,-0.5 -0.816 16.7-124.6-111.6 151.1 30.4 32.1 65.0 4 5 X L E -ab 25 86A 2 81,-2.8 83,-3.4 -2,-0.3 2,-0.5 -0.870 22.2-170.1-100.0 124.6 33.8 32.5 63.4 5 6 X V E -ab 26 87A 0 20,-2.9 22,-2.6 -2,-0.5 2,-0.5 -0.969 7.9-162.5-113.1 120.8 34.0 32.4 59.6 6 7 X I E +ab 27 88A 0 81,-2.4 83,-2.0 -2,-0.5 2,-0.3 -0.914 12.8 170.9-110.9 131.5 37.4 32.3 58.1 7 8 X V E -a 28 0A 0 20,-1.9 22,-2.3 -2,-0.5 23,-0.3 -0.788 39.9-111.2-127.3 173.3 38.3 33.1 54.5 8 9 X E S S+ 0 0 20 81,-0.3 23,-2.6 -2,-0.3 22,-0.2 0.815 88.9 28.0 -75.2 -36.6 41.5 33.6 52.5 9 10 X S > - 0 0 19 21,-0.2 4,-2.6 20,-0.1 5,-0.1 -0.922 67.6-122.6-134.7 154.9 41.4 37.4 51.7 10 11 X P H > S+ 0 0 84 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.872 113.8 55.7 -58.9 -36.6 40.1 40.7 53.0 11 12 X A H > S+ 0 0 48 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.930 110.5 43.3 -64.1 -43.7 38.2 41.2 49.7 12 13 X K H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.911 111.6 55.4 -67.3 -40.2 36.4 37.9 50.1 13 14 X A H X S+ 0 0 14 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.955 107.8 49.6 -55.3 -49.9 35.8 38.7 53.8 14 15 X K H X S+ 0 0 160 -4,-2.7 4,-0.9 1,-0.2 -2,-0.2 0.954 114.0 43.9 -53.4 -55.1 34.1 42.0 52.8 15 16 X T H >< S+ 0 0 8 -4,-2.1 3,-1.0 278,-0.3 4,-0.4 0.932 114.9 46.9 -59.3 -50.2 31.8 40.5 50.3 16 17 X I H >< S+ 0 0 0 -4,-2.7 3,-1.7 1,-0.3 -1,-0.2 0.854 103.8 62.6 -64.2 -33.3 30.8 37.5 52.3 17 18 X N H >< S+ 0 0 84 -4,-2.3 3,-1.1 -5,-0.3 -1,-0.3 0.772 91.7 67.7 -63.4 -24.6 30.1 39.7 55.4 18 19 X K T << S+ 0 0 136 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.749 107.7 38.2 -63.0 -25.2 27.4 41.4 53.4 19 20 X Y T < S+ 0 0 79 -3,-1.7 2,-0.5 -4,-0.4 -1,-0.2 0.204 101.0 87.2-114.5 14.3 25.4 38.2 53.5 20 21 X L < - 0 0 18 -3,-1.1 6,-0.1 -4,-0.1 4,-0.1 -0.968 69.9-134.1-120.2 122.1 26.2 37.1 57.0 21 22 X G > - 0 0 48 -2,-0.5 3,-2.0 1,-0.1 -2,-0.1 0.163 38.4 -81.9 -60.8-179.4 24.2 38.3 60.0 22 23 X S T 3 S+ 0 0 98 1,-0.3 -1,-0.1 -20,-0.1 -20,-0.1 0.730 121.0 71.5 -59.5 -25.4 25.3 39.6 63.4 23 24 X D T 3 S+ 0 0 91 -21,-0.1 -20,-3.2 -22,-0.0 2,-0.4 0.522 92.4 70.5 -72.1 -4.3 25.8 36.0 64.7 24 25 X Y E < -a 3 0A 62 -3,-2.0 2,-0.5 -22,-0.3 -20,-0.2 -0.943 60.3-163.2-118.4 135.0 28.9 35.7 62.4 25 26 X V E -a 4 0A 63 -22,-3.3 -20,-2.9 -2,-0.4 2,-0.4 -0.972 17.7-154.6-110.8 121.8 32.3 37.3 62.7 26 27 X V E +a 5 0A 19 -2,-0.5 2,-0.3 -22,-0.2 -20,-0.2 -0.797 18.3 169.5 -99.7 134.8 34.3 37.1 59.4 27 28 X K E -a 6 0A 85 -22,-2.6 -20,-1.9 -2,-0.4 2,-0.2 -0.996 22.2-138.6-143.1 141.9 38.1 37.2 59.3 28 29 X S E -a 7 0A 13 -2,-0.3 -20,-0.3 -22,-0.2 -19,-0.1 -0.655 8.4-146.6 -97.3 156.0 40.6 36.5 56.6 29 30 X S - 0 0 1 -22,-2.3 -21,-0.2 -2,-0.2 -20,-0.1 0.366 39.3-124.4 -96.7 0.7 43.9 34.6 56.9 30 31 X V - 0 0 79 -23,-0.3 -21,-0.2 -22,-0.2 -22,-0.1 0.956 67.7 -49.5 52.3 55.6 45.6 36.8 54.3 31 32 X G S S- 0 0 26 -23,-2.6 2,-0.0 -24,-0.1 -2,-0.0 -0.366 109.1 -1.7 86.6-164.7 46.6 33.8 52.2 32 33 X H - 0 0 65 1,-0.1 3,-0.1 -2,-0.1 67,-0.0 -0.320 49.1-171.9 -63.6 142.8 48.3 30.6 53.2 33 34 X I + 0 0 5 1,-0.3 33,-2.4 66,-0.1 2,-0.3 0.646 69.3 26.9-107.6 -24.7 49.4 30.3 56.8 34 35 X R E +E 65 0B 46 31,-0.3 -1,-0.3 65,-0.0 2,-0.3 -0.997 63.3 141.2-143.4 142.4 51.4 27.1 56.6 35 36 X D E -E 64 0B 43 29,-1.9 29,-2.5 -2,-0.3 3,-0.1 -0.925 57.9 -56.1-160.1-177.6 53.5 25.3 54.0 36 37 X L S S- 0 0 4 -2,-0.3 16,-0.1 27,-0.2 27,-0.1 -0.302 86.7 -61.6 -63.7 157.0 56.7 23.4 53.6 37 38 X P - 0 0 13 0, 0.0 -1,-0.2 0, 0.0 29,-0.1 0.045 40.2-126.9 -41.6 149.8 59.8 25.3 54.8 38 39 X T - 0 0 99 -3,-0.1 -2,-0.1 1,-0.1 12,-0.0 0.743 36.6-141.9 -74.9 -24.1 60.5 28.6 53.0 39 40 X S 0 0 60 1,-0.1 -1,-0.1 10,-0.1 11,-0.0 0.324 360.0 360.0 85.9 -3.7 64.1 27.2 52.5 40 41 X G 0 0 115 10,-0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.495 360.0 360.0 -91.8 360.0 66.1 30.3 53.0 41 ! 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 42 62 X D > 0 0 173 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -42.4 74.0 13.5 56.7 43 63 X E H > + 0 0 145 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.899 360.0 44.2 -70.5 -40.8 73.4 14.3 53.1 44 64 X R H > S+ 0 0 122 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.936 113.0 50.9 -68.5 -46.7 70.0 12.6 53.2 45 65 X G H > S+ 0 0 35 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.862 110.5 49.8 -57.0 -39.3 69.1 14.3 56.5 46 66 X A H X S+ 0 0 35 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.896 110.3 50.5 -66.9 -42.4 70.1 17.7 55.1 47 67 X L H X S+ 0 0 21 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.917 110.4 49.0 -60.3 -45.9 67.9 17.1 52.1 48 68 X V H X S+ 0 0 11 -4,-2.6 4,-3.0 1,-0.2 5,-0.5 0.908 108.8 53.5 -62.7 -42.6 64.9 16.1 54.2 49 69 X N H < S+ 0 0 121 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.898 112.5 44.2 -57.4 -43.4 65.4 19.2 56.3 50 70 X R H < S+ 0 0 113 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.917 116.4 45.9 -68.9 -45.3 65.3 21.4 53.2 51 71 X M H < S- 0 0 0 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.899 93.4-141.4 -66.7 -41.2 62.3 19.6 51.6 52 72 X G S < S+ 0 0 2 -4,-3.0 10,-2.7 1,-0.3 2,-0.3 0.519 74.5 85.1 86.3 5.9 60.2 19.5 54.8 53 73 X V E -F 61 0C 0 -5,-0.5 -1,-0.3 8,-0.2 8,-0.2 -0.987 68.0-143.6-139.0 147.9 59.1 16.0 53.8 54 74 X D E > > +F 60 0C 21 6,-1.9 5,-2.0 -2,-0.3 3,-1.0 -0.818 15.0 178.4-118.3 94.3 60.6 12.6 54.4 55 75 X P T 3 5S+ 0 0 9 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.755 88.0 51.3 -62.3 -26.3 60.1 10.1 51.5 56 76 X W T 3 5S+ 0 0 78 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.607 108.5 51.6 -88.5 -14.6 62.1 7.5 53.5 57 77 X H T X 5S- 0 0 132 -3,-1.0 3,-1.3 3,-0.1 -1,-0.2 -0.379 127.7 -85.4-117.3 52.5 60.0 7.9 56.7 58 78 X N T 3 5S- 0 0 88 -3,-0.5 -2,-0.1 1,-0.2 475,-0.1 0.840 80.8 -62.3 49.9 41.7 56.5 7.5 55.2 59 79 X W T 3 - 0 0 40 -33,-2.4 3,-2.5 1,-0.2 4,-0.3 -0.287 47.2 -82.0 -65.7 144.8 54.8 31.1 56.8 67 87 X P T 3 S+ 0 0 88 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 -0.194 115.8 7.2 -45.2 123.9 57.3 33.9 57.3 68 88 X G T 3 S+ 0 0 56 -3,-0.1 3,-0.3 1,-0.1 4,-0.2 0.491 98.8 103.8 80.4 6.2 55.5 36.8 58.9 69 89 X K X> + 0 0 36 -3,-2.5 4,-2.0 1,-0.2 3,-0.5 0.483 46.8 100.1 -96.3 -4.0 52.1 35.1 59.5 70 90 X E H 3> S+ 0 0 119 -4,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.860 79.8 52.9 -47.8 -44.7 52.7 34.6 63.3 71 91 X K H 3> S+ 0 0 153 -3,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.866 108.1 48.0 -66.3 -38.7 50.5 37.6 64.2 72 92 X V H <> S+ 0 0 22 -3,-0.5 4,-3.4 2,-0.2 -1,-0.2 0.898 109.1 55.0 -69.5 -37.3 47.4 36.5 62.2 73 93 X V H X S+ 0 0 8 -4,-2.0 4,-3.2 2,-0.2 5,-0.2 0.944 110.9 45.4 -58.3 -46.7 47.7 33.1 63.7 74 94 X S H X S+ 0 0 73 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.942 112.4 50.8 -60.2 -49.0 47.6 34.7 67.1 75 95 X E H X S+ 0 0 85 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.913 114.2 46.1 -53.4 -43.7 44.7 36.9 66.0 76 96 X L H X S+ 0 0 0 -4,-3.4 4,-3.1 2,-0.2 -2,-0.2 0.927 112.3 47.3 -68.5 -47.2 42.9 33.8 64.8 77 97 X K H X S+ 0 0 105 -4,-3.2 4,-1.9 1,-0.2 -2,-0.2 0.916 113.5 50.2 -59.7 -42.4 43.6 31.6 67.8 78 98 X Q H X S+ 0 0 100 -4,-2.9 4,-1.1 -5,-0.2 -1,-0.2 0.871 114.5 43.7 -64.7 -36.3 42.4 34.5 70.0 79 99 X L H < S+ 0 0 37 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.841 107.6 59.7 -77.0 -35.4 39.3 34.9 67.9 80 100 X A H >< S+ 0 0 2 -4,-3.1 3,-1.3 1,-0.2 -2,-0.2 0.877 99.5 59.5 -59.2 -39.5 38.7 31.1 67.8 81 101 X E H 3< S+ 0 0 149 -4,-1.9 2,-1.0 1,-0.3 -1,-0.2 0.975 101.5 51.4 -50.8 -61.1 38.5 31.2 71.6 82 102 X K T 3< S+ 0 0 167 -4,-1.1 2,-0.3 2,-0.0 -1,-0.3 0.067 99.2 88.6 -72.4 28.3 35.6 33.6 71.8 83 103 X A < - 0 0 14 -3,-1.3 -80,-0.2 -2,-1.0 3,-0.1 -0.926 60.8-153.5-129.9 153.7 33.4 31.5 69.4 84 104 X D S S+ 0 0 124 -82,-1.6 2,-0.3 -2,-0.3 -81,-0.2 0.478 86.7 13.5 -99.6 -8.2 31.0 28.6 69.6 85 105 X H - 0 0 48 -83,-0.4 -81,-2.8 -5,-0.1 2,-0.5 -0.943 63.8-142.9-164.3 146.8 31.7 27.3 66.1 86 106 X I E -bc 4 114A 1 27,-3.1 29,-2.1 -2,-0.3 2,-0.6 -0.971 12.0-161.2-118.5 122.5 34.2 27.8 63.3 87 107 X Y E -bc 5 115A 36 -83,-3.4 -81,-2.4 -2,-0.5 2,-0.9 -0.910 10.1-148.0-104.3 122.4 33.2 27.8 59.6 88 108 X L E +bc 6 116A 1 27,-3.6 29,-1.9 -2,-0.6 2,-0.1 -0.797 20.9 175.8 -92.8 103.0 35.9 27.2 57.1 89 109 X A + 0 0 0 -83,-2.0 -81,-0.3 -2,-0.9 -1,-0.1 -0.296 22.3 142.7-107.1 46.6 34.8 29.2 54.1 90 110 X T - 0 0 1 1,-0.2 6,-0.1 6,-0.2 -83,-0.1 -0.303 61.9 -69.5 -77.4 170.2 37.8 28.8 51.8 91 111 X D - 0 0 14 1,-0.1 -1,-0.2 27,-0.1 9,-0.2 -0.142 48.6-110.2 -59.3 159.2 37.4 28.4 48.0 92 112 X L S S+ 0 0 8 27,-0.4 -1,-0.1 4,-0.1 28,-0.1 0.555 84.3 91.0 -75.4 -11.7 35.9 25.2 46.7 93 113 X D S > S- 0 0 17 1,-0.1 4,-2.0 4,-0.0 5,-0.1 -0.128 91.8 -95.4 -81.5 178.0 38.9 23.5 45.1 94 114 X R H > S+ 0 0 54 2,-0.2 4,-2.2 1,-0.2 51,-0.2 0.857 125.0 54.0 -60.9 -38.7 41.4 21.1 46.6 95 115 X E H > S+ 0 0 54 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.918 108.8 50.6 -61.1 -41.9 43.9 23.8 47.5 96 116 X G H > S+ 0 0 2 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.872 107.5 52.7 -61.8 -38.0 41.1 25.5 49.3 97 117 X E H X S+ 0 0 4 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.930 110.3 48.7 -63.1 -42.1 40.3 22.3 51.2 98 118 X A H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.876 108.5 52.2 -66.5 -39.3 44.0 22.1 52.2 99 119 X I H X S+ 0 0 15 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.929 109.3 50.4 -62.1 -43.0 44.0 25.7 53.4 100 120 X A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.903 110.9 50.4 -59.9 -41.4 40.9 25.0 55.5 101 121 X W H X S+ 0 0 26 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.921 107.8 51.1 -62.7 -48.4 42.8 22.0 56.9 102 122 X H H X S+ 0 0 10 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.917 110.7 50.5 -56.2 -42.5 45.9 24.0 57.8 103 123 X L H X S+ 0 0 2 -4,-2.4 4,-2.4 1,-0.2 5,-0.3 0.934 110.8 48.2 -60.7 -47.2 43.7 26.5 59.6 104 124 X R H X S+ 0 0 36 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.900 113.2 48.1 -61.5 -41.2 42.0 23.7 61.5 105 125 X E H < S+ 0 0 83 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.920 114.1 44.4 -67.1 -44.8 45.3 22.1 62.5 106 126 X V H < S+ 0 0 24 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.874 117.9 44.0 -69.3 -37.3 47.0 25.4 63.6 107 127 X I H < S- 0 0 21 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.866 95.3-170.5 -76.1 -37.5 43.9 26.6 65.6 108 128 X G < + 0 0 26 -4,-2.2 -1,-0.1 -5,-0.3 2,-0.1 -0.215 28.0 121.1 78.2-168.4 43.2 23.2 67.2 109 129 X G S S- 0 0 53 -4,-0.1 2,-0.2 3,-0.0 -1,-0.1 -0.346 74.5 -33.8 98.1 175.9 40.2 22.1 69.2 110 130 X D > - 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0 0 42 -11,-3.8 4,-2.0 -2,-0.2 3,-0.4 -0.669 23.3-109.5 -98.2 164.0 66.0 29.3 24.4 493 521 X K H > S+ 0 0 141 1,-0.2 4,-3.2 -2,-0.2 5,-0.2 0.881 120.4 53.2 -61.5 -38.7 69.1 27.3 24.1 494 522 X M H > S+ 0 0 32 -14,-0.5 4,-2.4 2,-0.2 5,-0.3 0.835 107.0 54.7 -65.0 -29.9 69.2 26.5 27.9 495 523 X G H > S+ 0 0 0 -15,-0.5 4,-2.4 -14,-0.4 -2,-0.2 0.927 111.8 43.4 -65.5 -43.7 65.6 25.3 27.5 496 524 X E H X S+ 0 0 51 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.927 112.8 52.3 -67.8 -44.7 66.9 23.0 24.8 497 525 X I H X S+ 0 0 29 -4,-3.2 4,-1.7 2,-0.2 -2,-0.2 0.929 115.3 40.0 -56.4 -49.2 69.9 21.9 26.8 498 526 X V H X S+ 0 0 4 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.932 113.6 54.2 -70.8 -42.5 67.9 21.0 29.9 499 527 X T H X S+ 0 0 3 -4,-2.4 4,-2.7 -5,-0.3 5,-0.2 0.906 108.2 48.9 -59.5 -45.9 65.0 19.4 27.9 500 528 X D H X S+ 0 0 38 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.925 113.0 48.1 -60.6 -43.4 67.4 17.1 26.1 501 529 X R H X S+ 0 0 13 -4,-1.7 4,-2.3 -5,-0.2 5,-0.3 0.900 114.0 46.5 -62.7 -42.8 69.1 16.0 29.4 502 530 X L H X S+ 0 0 2 -4,-2.8 4,-2.8 2,-0.2 8,-0.3 0.900 111.4 50.4 -68.6 -41.9 65.7 15.5 31.1 503 531 X E H < S+ 0 0 54 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.854 113.0 49.1 -63.2 -34.7 64.3 13.5 28.2 504 532 X E H < S+ 0 0 100 -4,-1.9 3,-0.3 -5,-0.2 -2,-0.2 0.910 128.1 18.5 -71.8 -44.3 67.4 11.3 28.2 505 533 X N H < S+ 0 0 19 -4,-2.3 45,-0.2 1,-0.2 -2,-0.2 0.584 130.8 41.3-109.4 -11.7 67.5 10.5 31.9 506 534 X F X + 0 0 0 -4,-2.8 4,-2.1 -5,-0.3 -1,-0.2 -0.377 66.1 148.5-129.4 52.8 64.0 11.2 33.2 507 535 X R H > S+ 0 0 194 -3,-0.3 4,-0.7 1,-0.2 -1,-0.1 0.901 73.2 48.6 -56.1 -47.7 62.0 9.8 30.3 508 536 X E H >4 S+ 0 0 64 1,-0.2 3,-1.1 2,-0.2 -1,-0.2 0.944 111.9 48.7 -57.5 -52.3 59.1 8.8 32.5 509 537 X L H 34 S+ 0 0 21 1,-0.2 -1,-0.2 -7,-0.1 -2,-0.2 0.845 115.6 44.5 -56.9 -36.4 58.9 12.2 34.2 510 538 X M H 3< S+ 0 0 0 -4,-2.1 2,-0.3 -8,-0.3 -1,-0.2 0.477 87.3 111.1 -90.3 -4.7 59.0 14.0 30.9 511 539 X N S+ 0 0 20 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.891 97.2 48.8 -59.2 -44.4 53.1 13.4 28.4 513 541 X D H > S+ 0 0 129 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.878 111.9 48.1 -65.5 -39.2 51.0 10.3 29.0 514 542 X F H > S+ 0 0 114 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.913 110.7 52.5 -67.5 -39.1 52.6 9.5 32.4 515 543 X T H X S+ 0 0 7 -4,-2.2 4,-0.9 1,-0.2 -51,-0.2 0.902 110.6 46.6 -62.4 -40.5 52.2 13.1 33.4 516 544 X A H X S+ 0 0 14 -4,-2.0 4,-1.3 1,-0.2 3,-0.3 0.838 107.2 59.4 -68.4 -32.9 48.5 13.1 32.6 517 545 X Q H X S+ 0 0 80 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.857 96.8 60.1 -63.7 -36.8 48.2 9.8 34.4 518 546 X M H X S+ 0 0 26 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.867 100.3 54.8 -61.0 -34.6 49.4 11.4 37.6 519 547 X E H X S+ 0 0 4 -4,-0.9 4,-1.9 -3,-0.3 -1,-0.2 0.889 109.0 49.1 -64.2 -36.0 46.5 13.8 37.5 520 548 X N H X S+ 0 0 73 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.902 107.8 53.7 -66.9 -42.3 44.3 10.8 37.3 521 549 X N H X S+ 0 0 29 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.918 109.2 48.9 -58.4 -42.4 46.1 9.2 40.3 522 550 X L H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.885 109.0 51.3 -67.4 -39.0 45.5 12.4 42.3 523 551 X D H X S+ 0 0 36 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.881 106.1 57.2 -62.7 -36.8 41.8 12.4 41.4 524 552 X Q H <>S+ 0 0 71 -4,-2.3 5,-3.4 1,-0.2 6,-0.8 0.931 108.5 45.9 -60.6 -43.1 41.7 8.8 42.6 525 553 X V H ><5S+ 0 0 3 -4,-1.8 3,-1.8 4,-0.3 -2,-0.2 0.926 109.8 53.4 -62.7 -46.8 43.0 9.9 46.0 526 554 X A H 3<5S+ 0 0 7 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.803 113.4 45.4 -59.0 -29.8 40.5 12.8 46.1 527 555 X N T 3<5S- 0 0 83 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.142 116.5-109.4-103.4 17.6 37.7 10.2 45.5 528 556 X H T < 5S+ 0 0 140 -3,-1.8 -3,-0.2 2,-0.2 -2,-0.1 0.780 89.3 115.5 62.0 29.8 38.9 7.5 47.9 529 557 X E S - 0 0 98 -2,-0.3 4,-2.1 1,-0.1 3,-0.4 -0.891 21.9-134.2-109.5 134.4 45.6 6.2 49.3 532 560 X W H > S+ 0 0 26 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.856 100.0 47.5 -61.7 -40.5 47.9 9.2 49.2 533 561 X K H > S+ 0 0 50 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.852 112.9 50.2 -71.7 -31.4 51.1 7.8 50.8 534 562 X A H > S+ 0 0 50 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.882 110.1 50.3 -69.0 -41.5 51.0 4.7 48.6 535 563 X V H X S+ 0 0 20 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.929 113.0 46.6 -61.8 -45.0 50.6 6.8 45.5 536 564 X L H X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.2 -2,-0.2 0.879 108.9 55.9 -65.4 -35.9 53.6 8.9 46.7 537 565 X D H X S+ 0 0 73 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.922 109.9 44.9 -60.7 -45.5 55.5 5.6 47.4 538 566 X H H X S+ 0 0 116 -4,-2.2 4,-2.0 2,-0.2 5,-0.2 0.917 113.6 49.9 -66.5 -45.8 55.0 4.4 43.8 539 567 X F H X S+ 0 0 21 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.940 112.9 47.7 -54.9 -48.2 55.9 7.9 42.4 540 568 X F H X S+ 0 0 16 -4,-2.9 4,-3.0 2,-0.2 5,-0.2 0.860 107.4 54.3 -67.4 -36.7 59.0 8.0 44.5 541 569 X S H X S+ 0 0 67 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.952 113.7 42.1 -61.5 -49.8 60.2 4.5 43.6 542 570 X D H X S+ 0 0 34 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.889 115.9 51.0 -62.4 -40.7 60.0 5.3 39.8 543 571 X F H X S+ 0 0 3 -4,-2.5 4,-2.7 -5,-0.2 -2,-0.2 0.917 108.5 48.8 -65.5 -45.7 61.6 8.7 40.4 544 572 X T H X S+ 0 0 30 -4,-3.0 4,-2.7 1,-0.2 5,-0.2 0.793 105.4 59.9 -67.7 -27.8 64.6 7.5 42.4 545 573 X Q H X S+ 0 0 138 -4,-1.4 4,-1.6 -5,-0.2 -1,-0.2 0.957 111.7 39.4 -61.1 -51.5 65.3 4.8 39.8 546 574 X Q H X S+ 0 0 24 -4,-1.6 4,-2.5 1,-0.2 -2,-0.2 0.941 117.9 49.2 -61.2 -49.1 65.7 7.6 37.2 547 575 X L H X S+ 0 0 4 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.894 107.4 52.9 -62.7 -42.7 67.5 9.9 39.6 548 576 X D H < S+ 0 0 96 -4,-2.7 4,-0.5 1,-0.2 3,-0.3 0.942 114.4 42.7 -58.9 -47.8 70.0 7.3 40.8 549 577 X K H >< S+ 0 0 92 -4,-1.6 3,-1.2 -5,-0.2 -1,-0.2 0.874 110.7 57.0 -63.4 -39.9 71.0 6.5 37.2 550 578 X A H 3< S+ 0 0 0 -4,-2.5 9,-2.4 1,-0.3 -1,-0.2 0.809 99.7 59.1 -64.5 -32.1 71.1 10.2 36.3 551 579 X E T 3< S+ 0 0 94 -4,-1.9 -1,-0.3 -3,-0.3 -2,-0.2 0.692 89.8 95.1 -70.3 -20.7 73.6 11.0 39.0 552 580 X K S < S- 0 0 100 -3,-1.2 7,-0.2 -4,-0.5 5,-0.1 -0.037 91.5 -82.2 -67.0 173.5 76.1 8.5 37.5 553 581 X D > > - 0 0 90 1,-0.1 5,-2.4 5,-0.1 3,-1.8 -0.454 41.0-115.1 -71.3 151.8 78.9 9.4 35.1 554 582 X P G > 5S+ 0 0 52 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.809 117.9 64.1 -60.8 -28.7 77.8 9.6 31.5 555 583 X E G 3 5S+ 0 0 156 1,-0.3 5,-0.0 2,-0.1 -3,-0.0 0.762 106.3 44.1 -62.7 -26.0 80.0 6.6 30.8 556 584 X E G < 5S- 0 0 102 -3,-1.8 -1,-0.3 -7,-0.1 -4,-0.1 0.270 135.2 -88.6 -99.3 6.4 77.7 4.7 33.1 557 585 X G T < 5S+ 0 0 31 -3,-1.4 -2,-0.1 1,-0.2 3,-0.1 0.535 82.5 139.4 99.9 6.3 74.6 6.1 31.6 558 586 X G < - 0 0 6 -5,-2.4 -8,-0.2 1,-0.2 -1,-0.2 -0.107 63.9 -63.1 -74.7 176.0 74.2 9.3 33.8 559 587 X M - 0 0 0 -9,-2.4 -1,-0.2 -7,-0.2 -58,-0.1 -0.357 56.0-111.7 -64.7 140.2 73.3 12.7 32.6 560 588 X R - 0 0 99 -3,-0.1 -1,-0.1 -6,-0.1 2,-0.1 -0.529 32.0-118.1 -70.7 133.5 75.6 14.4 30.1 561 589 X P - 0 0 43 0, 0.0 2,-1.4 0, 0.0 -394,-0.2 -0.370 26.7-109.7 -66.1 152.7 77.5 17.4 31.4 562 590 X N S S+ 0 0 58 -396,-2.7 2,-0.3 -2,-0.1 -64,-0.0 -0.696 81.6 83.4 -87.2 87.6 76.8 20.7 29.7 563 591 X Q 0 0 140 -2,-1.4 -396,-0.0 0, 0.0 -3,-0.0 -0.964 360.0 360.0-167.2-178.3 80.1 21.2 28.0 564 592 X M 0 0 250 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.286 360.0 360.0 50.2 360.0 82.5 20.5 25.2