==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-SEP-07 2RAY . COMPND 2 MOLECULE: LYSOZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE T4; . AUTHOR A.P.GRAVES,S.E.BOYCE,B.K.SHOICHET . 162 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8622.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 117 72.2 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 . 10 6.2 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 . 2 1.2 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 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 53.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 0 1 0 1 2 1 0 0 1 1 0 0 0 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 . 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 X M 0 0 75 0, 0.0 2,-0.3 0, 0.0 157,-0.0 0.000 360.0 360.0 360.0 148.5 43.1 -1.7 8.9 2 2 X N > - 0 0 68 156,-0.0 4,-2.7 95,-0.0 5,-0.2 -0.933 360.0 -78.9-159.3 178.0 39.7 -0.7 10.5 3 3 X I H > S+ 0 0 25 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.817 127.0 51.5 -58.1 -35.5 37.7 2.5 11.1 4 4 X F H > S+ 0 0 78 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.955 114.0 41.4 -66.4 -49.3 39.8 3.6 14.0 5 5 X E H > S+ 0 0 99 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.860 115.3 53.6 -66.0 -34.9 43.1 3.2 12.1 6 6 X M H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.951 112.3 41.2 -65.8 -52.9 41.5 4.8 9.0 7 7 X L H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.4 0.849 109.9 59.7 -67.0 -34.3 40.3 7.9 10.8 8 8 X R H X S+ 0 0 105 -4,-2.4 4,-1.8 -5,-0.2 -1,-0.2 0.906 109.1 44.4 -58.0 -40.5 43.5 8.1 12.8 9 9 X I H < S+ 0 0 84 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.947 117.9 43.8 -66.0 -47.6 45.3 8.4 9.4 10 10 X D H < S+ 0 0 20 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.818 124.7 32.2 -68.5 -31.2 42.8 11.0 8.0 11 11 X E H < S- 0 0 42 -4,-2.8 19,-0.4 -5,-0.2 -1,-0.2 0.700 91.8-151.7-103.5 -24.0 42.5 13.1 11.1 12 12 X G < - 0 0 23 -4,-1.8 2,-0.4 -5,-0.4 -1,-0.1 -0.200 24.9 -89.0 75.3-176.5 46.0 13.0 12.7 13 13 X L + 0 0 42 16,-0.1 2,-0.4 -4,-0.1 16,-0.2 -0.951 44.8 169.2-136.4 117.0 46.6 13.3 16.5 14 14 X R E -A 28 0A 146 14,-2.0 14,-2.5 -2,-0.4 4,-0.1 -0.998 20.3-161.7-129.6 131.3 47.2 16.8 18.0 15 15 X L E S+ 0 0 67 -2,-0.4 43,-2.6 12,-0.2 2,-0.3 0.491 73.4 60.6 -94.6 -4.8 47.2 17.3 21.8 16 16 X K E S-C 57 0B 66 41,-0.2 41,-0.2 12,-0.1 12,-0.1 -0.900 102.0 -83.4-117.3 153.2 46.7 21.1 21.8 17 17 X I E + 0 0 31 39,-1.8 2,-0.3 -2,-0.3 10,-0.2 -0.258 58.9 167.9 -53.3 130.8 43.7 23.0 20.4 18 18 X Y E -A 26 0A 24 8,-2.7 8,-2.8 -4,-0.1 2,-0.5 -0.884 37.6-101.1-137.5 168.7 44.2 23.6 16.6 19 19 X K E -A 25 0A 123 -2,-0.3 6,-0.2 6,-0.2 13,-0.0 -0.846 35.2-137.6 -95.0 134.8 42.1 24.8 13.7 20 20 X D > - 0 0 45 4,-2.9 3,-2.0 -2,-0.5 -1,-0.1 0.003 42.1 -78.4 -74.9-170.9 40.7 22.1 11.4 21 21 X T T 3 S+ 0 0 113 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.730 135.2 49.5 -67.5 -21.2 40.7 22.3 7.5 22 22 X E T 3 S- 0 0 77 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.396 124.0-103.4 -93.7 1.0 37.6 24.7 7.8 23 23 X G S < S+ 0 0 38 -3,-2.0 2,-0.4 1,-0.3 -2,-0.1 0.612 75.2 141.0 84.0 18.0 39.3 26.9 10.4 24 24 X Y - 0 0 75 1,-0.1 -4,-2.9 9,-0.0 -1,-0.3 -0.764 60.7-100.9 -99.0 139.1 37.4 25.5 13.4 25 25 X Y E +A 19 0A 38 11,-0.4 8,-2.6 9,-0.4 9,-1.3 -0.282 55.3 160.7 -59.0 130.2 38.8 24.8 16.8 26 26 X T E -AB 18 32A 3 -8,-2.8 -8,-2.7 6,-0.3 2,-0.3 -0.912 19.5-167.7-146.8 159.5 39.5 21.1 17.2 27 27 X I E > + B 0 31A 0 4,-1.9 4,-2.5 -2,-0.3 -12,-0.2 -0.978 51.6 3.7-147.2 165.5 41.6 18.8 19.4 28 28 X G E 4 S-A 14 0A 1 -14,-2.5 -14,-2.0 -2,-0.3 2,-1.0 -0.384 124.5 -5.8 73.3-131.6 42.8 15.2 19.5 29 29 X I T 4 S- 0 0 5 34,-0.4 -1,-0.2 -16,-0.2 -17,-0.1 -0.695 129.6 -53.5-101.5 73.5 41.9 13.0 16.5 30 30 X G T 4 S+ 0 0 13 -2,-1.0 2,-1.1 -19,-0.4 -2,-0.2 0.826 81.3 165.7 61.8 33.5 39.6 15.5 14.7 31 31 X H E < -B 27 0A 31 -4,-2.5 -4,-1.9 -20,-0.1 2,-0.2 -0.730 31.1-142.4 -81.6 101.8 37.4 16.2 17.7 32 32 X L E -B 26 0A 74 -2,-1.1 -6,-0.3 -6,-0.2 3,-0.1 -0.463 19.4-175.2 -63.3 125.6 35.6 19.4 16.6 33 33 X L - 0 0 11 -8,-2.6 2,-0.3 1,-0.4 -7,-0.2 0.880 57.8 -32.4 -90.6 -44.1 35.2 21.6 19.6 34 34 X T - 0 0 29 -9,-1.3 -9,-0.4 2,-0.1 -1,-0.4 -0.955 36.2-130.4-171.4 153.0 33.0 24.5 18.2 35 35 X K S S+ 0 0 140 -2,-0.3 -1,-0.0 -11,-0.1 7,-0.0 0.425 75.8 114.3 -90.4 -0.8 32.4 26.5 15.1 36 36 X S S S- 0 0 39 1,-0.1 -11,-0.4 2,-0.1 6,-0.1 -0.435 70.4-136.4 -70.5 139.5 32.8 29.7 17.1 37 37 X P S S+ 0 0 124 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.477 76.9 104.9 -71.1 0.0 35.7 32.0 16.4 38 38 X S > - 0 0 50 1,-0.2 4,-2.0 2,-0.0 5,-0.1 -0.742 55.8-163.6 -88.8 116.5 36.2 32.3 20.2 39 39 X L H > S+ 0 0 69 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.859 95.6 55.9 -60.5 -36.0 39.2 30.4 21.6 40 40 X N H > S+ 0 0 125 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.900 105.4 51.1 -62.3 -40.4 37.7 30.8 25.0 41 41 X A H > S+ 0 0 32 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.896 110.5 49.6 -61.8 -42.3 34.5 29.2 23.8 42 42 X A H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.909 108.9 51.1 -63.1 -44.0 36.6 26.3 22.4 43 43 X K H X S+ 0 0 51 -4,-2.6 4,-2.6 2,-0.2 11,-0.3 0.878 108.9 52.5 -63.8 -37.0 38.4 25.9 25.7 44 44 X S H X S+ 0 0 69 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.938 110.5 46.6 -60.8 -48.7 35.1 25.8 27.5 45 45 X E H X S+ 0 0 68 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.904 112.5 51.4 -60.0 -42.7 33.8 23.0 25.2 46 46 X L H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 5,-0.3 0.947 109.5 48.4 -60.3 -50.1 37.1 21.1 25.7 47 47 X D H X>S+ 0 0 38 -4,-2.6 4,-2.5 1,-0.2 5,-1.0 0.893 112.5 49.2 -57.3 -41.5 36.8 21.3 29.5 48 48 X K H <5S+ 0 0 144 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.870 111.8 49.9 -65.2 -38.0 33.2 20.1 29.3 49 49 X A H <5S+ 0 0 41 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.873 120.1 33.8 -68.7 -38.6 34.2 17.2 27.0 50 50 X I H <5S- 0 0 35 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.714 103.1-124.5 -93.7 -27.1 37.1 16.0 29.2 51 51 X G T <5S+ 0 0 68 -4,-2.5 2,-0.3 -5,-0.3 -3,-0.2 0.747 77.7 69.4 86.3 25.5 35.6 16.8 32.7 52 52 X R S - 0 0 11 -2,-0.9 3,-1.3 -11,-0.3 -1,-0.2 0.665 33.7-144.0 -94.2 -21.7 42.5 21.6 30.6 55 55 X N T 3 S- 0 0 112 1,-0.2 3,-0.1 -12,-0.1 -2,-0.1 0.878 74.3 -53.8 42.8 46.4 43.6 25.0 29.5 56 56 X G T 3 S+ 0 0 6 -13,-0.2 -39,-1.8 1,-0.1 2,-0.4 0.497 117.7 98.3 80.7 6.8 43.6 23.8 25.9 57 57 X V B < +C 16 0B 72 -3,-1.3 2,-0.3 -41,-0.2 -41,-0.2 -0.986 43.6 176.9-128.0 137.4 45.9 20.7 26.3 58 58 X I - 0 0 3 -43,-2.6 2,-0.2 -2,-0.4 -30,-0.1 -0.852 27.8-109.2-129.2 169.4 45.0 17.0 26.7 59 59 X T > - 0 0 68 -2,-0.3 4,-2.5 1,-0.1 5,-0.1 -0.482 33.1-107.2 -91.2 170.4 46.8 13.7 27.0 60 60 X K H > S+ 0 0 111 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.896 121.3 53.4 -62.4 -40.4 46.9 11.0 24.3 61 61 X D H > S+ 0 0 122 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.908 109.6 47.6 -61.2 -43.5 44.6 8.8 26.5 62 62 X E H > S+ 0 0 39 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.912 111.4 51.1 -64.4 -42.4 42.1 11.7 26.7 63 63 X A H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -34,-0.4 0.930 111.6 47.2 -58.4 -46.6 42.3 12.2 22.9 64 64 X E H X S+ 0 0 90 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.857 108.6 55.8 -66.2 -34.8 41.7 8.5 22.3 65 65 X K H X S+ 0 0 140 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.955 110.3 43.6 -61.7 -50.1 38.7 8.5 24.7 66 66 X L H X S+ 0 0 5 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.896 112.3 55.6 -58.7 -39.3 37.0 11.4 22.8 67 67 X F H X S+ 0 0 11 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.941 106.6 48.1 -60.8 -49.8 37.9 9.6 19.5 68 68 X N H X S+ 0 0 90 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.914 113.1 49.1 -57.2 -44.7 36.2 6.4 20.6 69 69 X Q H X S+ 0 0 91 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.906 110.9 50.3 -59.5 -44.2 33.1 8.4 21.7 70 70 X D H X S+ 0 0 34 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.882 111.6 46.6 -64.1 -41.9 33.1 10.2 18.3 71 71 X V H X S+ 0 0 6 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.956 113.4 49.5 -62.4 -50.6 33.3 7.0 16.3 72 72 X D H X S+ 0 0 79 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.927 112.2 48.7 -53.2 -48.3 30.5 5.4 18.4 73 73 X A H X S+ 0 0 41 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.846 109.1 51.9 -63.0 -37.6 28.3 8.5 18.0 74 74 X A H X S+ 0 0 10 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.934 113.1 45.1 -65.7 -47.3 28.8 8.6 14.2 75 75 X V H X S+ 0 0 31 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.937 113.4 49.6 -59.0 -49.7 27.8 4.9 13.9 76 76 X R H X S+ 0 0 119 -4,-2.8 4,-1.4 1,-0.2 -2,-0.2 0.884 110.0 52.4 -61.4 -37.2 24.8 5.5 16.2 77 77 X G H X S+ 0 0 12 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.908 107.3 51.2 -61.3 -46.3 23.8 8.5 14.1 78 78 X I H >< S+ 0 0 3 -4,-2.3 3,-1.4 1,-0.2 7,-0.5 0.941 109.7 49.8 -55.0 -50.9 23.9 6.5 10.9 79 79 X L H 3< S+ 0 0 74 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.759 111.5 49.2 -64.6 -25.4 21.7 3.8 12.5 80 80 X R H 3< S+ 0 0 151 -4,-1.4 2,-0.6 -3,-0.2 -1,-0.3 0.455 92.5 92.9 -90.5 -4.6 19.1 6.4 13.7 81 81 X N S+ 0 0 89 2,-0.1 4,-0.6 3,-0.1 -1,-0.2 0.840 120.0 41.2 -85.0 -37.2 18.1 7.6 4.8 84 84 X L H > S+ 0 0 7 -6,-0.2 4,-2.7 -7,-0.1 3,-0.3 0.896 101.9 66.8 -79.3 -41.1 21.5 6.4 6.0 85 85 X K H X S+ 0 0 88 -4,-3.0 4,-3.0 -7,-0.5 5,-0.2 0.873 99.9 47.0 -53.7 -51.1 20.6 3.2 7.8 86 86 X P H > S+ 0 0 57 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.893 114.5 47.8 -62.3 -35.9 19.4 1.1 4.8 87 87 X V H X S+ 0 0 10 -4,-0.6 4,-0.7 -3,-0.3 3,-0.2 0.952 113.6 47.6 -65.3 -47.5 22.4 2.1 2.7 88 88 X Y H >< S+ 0 0 33 -4,-2.7 3,-1.2 1,-0.2 -1,-0.2 0.925 110.2 52.0 -57.8 -46.3 24.7 1.3 5.6 89 89 X D H 3< S+ 0 0 72 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.831 106.3 56.0 -61.2 -30.4 23.0 -2.1 6.3 90 90 X S H 3< S+ 0 0 35 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.656 95.9 87.1 -74.8 -19.3 23.4 -2.9 2.6 91 91 X L S << S- 0 0 7 -3,-1.2 2,-0.1 -4,-0.7 31,-0.0 -0.474 77.6-117.5 -86.5 154.8 27.2 -2.4 2.6 92 92 X D > - 0 0 55 -2,-0.1 4,-2.4 1,-0.1 5,-0.2 -0.357 43.5 -95.6 -71.7 166.1 30.1 -4.8 3.5 93 93 X A H > S+ 0 0 77 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.801 121.8 53.0 -61.0 -35.8 32.3 -3.9 6.5 94 94 X V H > S+ 0 0 29 2,-0.2 4,-1.5 1,-0.2 3,-0.4 0.966 112.9 43.3 -66.1 -51.9 35.0 -2.1 4.5 95 95 X R H > S+ 0 0 24 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.848 107.4 61.6 -63.9 -32.5 32.6 0.2 2.8 96 96 X R H X S+ 0 0 75 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.899 101.3 53.6 -53.7 -43.0 30.8 0.7 6.2 97 97 X A H X S+ 0 0 5 -4,-1.6 4,-2.6 -3,-0.4 -2,-0.2 0.914 106.3 51.5 -58.8 -42.6 34.1 2.2 7.4 98 98 X A H X S+ 0 0 0 -4,-1.5 4,-2.1 1,-0.2 -2,-0.2 0.909 109.5 50.7 -60.4 -42.8 34.1 4.6 4.4 99 99 X A H X S+ 0 0 18 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.911 111.0 47.5 -58.2 -47.7 30.5 5.7 5.4 100 100 X I H X S+ 0 0 8 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.903 107.6 57.5 -60.4 -43.4 31.5 6.2 9.0 101 101 X N H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.928 107.7 46.3 -54.1 -51.4 34.6 8.3 7.9 102 102 X M H X S+ 0 0 6 -4,-2.1 4,-3.0 2,-0.2 5,-0.4 0.895 112.9 48.8 -60.3 -43.4 32.3 10.7 5.9 103 103 X V H X S+ 0 0 10 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.925 109.7 53.3 -62.9 -44.6 29.8 11.1 8.8 104 104 X F H < S+ 0 0 31 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.915 116.5 39.6 -50.1 -47.0 32.8 11.7 11.2 105 105 X Q H < S+ 0 0 56 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.896 133.3 15.8 -76.7 -42.8 34.1 14.5 8.9 106 106 X M H X S- 0 0 51 -4,-3.0 4,-0.6 -5,-0.2 -3,-0.2 0.487 103.0-110.6-118.6 -3.3 30.9 16.2 7.7 107 107 X G H X - 0 0 30 -4,-2.6 4,-2.2 -5,-0.4 5,-0.2 0.182 33.7 -85.0 82.6 152.6 28.1 15.2 10.1 108 108 X E H > S+ 0 0 58 1,-0.2 4,-2.2 2,-0.2 -1,-0.1 0.791 124.8 55.3 -69.1 -29.8 25.2 13.0 9.3 109 109 X T H > S+ 0 0 124 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.967 108.6 50.2 -66.8 -50.2 23.0 15.8 7.9 110 110 X G H >< S+ 0 0 35 -4,-0.6 3,-1.1 1,-0.2 -2,-0.2 0.933 115.2 40.9 -48.0 -56.9 25.7 16.7 5.4 111 111 X V H >< S+ 0 0 12 -4,-2.2 3,-2.0 1,-0.3 -1,-0.2 0.846 104.0 66.7 -69.9 -29.9 26.2 13.1 4.2 112 112 X A H 3< S+ 0 0 12 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.721 95.0 61.2 -61.0 -20.0 22.4 12.4 4.2 113 113 X G T << S+ 0 0 58 -3,-1.1 2,-0.8 -4,-0.9 3,-0.3 0.285 73.9 93.1 -88.2 8.4 22.1 15.0 1.3 114 114 X F <> + 0 0 40 -3,-2.0 4,-3.1 1,-0.2 5,-0.2 -0.340 54.1 155.2 -88.1 51.8 24.4 12.9 -0.9 115 115 X T H > + 0 0 76 -2,-0.8 4,-1.9 1,-0.2 -1,-0.2 0.841 64.4 44.0 -54.7 -44.7 21.1 11.4 -2.2 116 116 X N H > S+ 0 0 78 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.903 115.6 47.2 -74.8 -38.1 22.3 10.3 -5.6 117 117 X S H > S+ 0 0 1 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.909 109.6 54.6 -63.5 -45.2 25.6 8.8 -4.4 118 118 X L H X S+ 0 0 23 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.897 108.4 49.8 -54.1 -43.6 23.7 7.0 -1.5 119 119 X R H X S+ 0 0 122 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.925 109.8 49.6 -63.6 -46.0 21.4 5.4 -4.2 120 120 X M H <>S+ 0 0 31 -4,-2.0 5,-2.6 1,-0.2 4,-0.4 0.880 111.2 50.6 -59.9 -39.4 24.4 4.2 -6.3 121 121 X L H ><5S+ 0 0 7 -4,-2.5 3,-1.2 2,-0.2 -1,-0.2 0.920 109.5 49.1 -63.3 -47.2 26.0 2.7 -3.2 122 122 X Q H 3<5S+ 0 0 93 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.883 113.1 48.9 -57.6 -37.5 22.8 0.8 -2.3 123 123 X Q T 3<5S- 0 0 85 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.490 111.6-125.0 -78.9 -9.1 22.7 -0.4 -5.9 124 124 X K T < 5 + 0 0 98 -3,-1.2 2,-1.4 -4,-0.4 -3,-0.2 0.777 60.2 147.2 62.3 33.9 26.3 -1.4 -5.8 125 125 X R >< + 0 0 112 -5,-2.6 4,-2.8 1,-0.2 -1,-0.2 -0.658 21.0 173.5 -93.3 77.6 27.2 0.7 -8.8 126 126 X W H > + 0 0 50 -2,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.835 68.9 46.0 -65.8 -41.9 30.6 1.3 -7.3 127 127 X D H > S+ 0 0 111 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.920 115.4 47.9 -68.1 -42.6 32.3 3.1 -10.2 128 128 X E H > S+ 0 0 107 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.897 111.2 51.4 -60.8 -45.8 29.3 5.4 -10.7 129 129 X A H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.935 108.8 51.2 -54.3 -48.4 29.1 6.1 -7.0 130 130 X A H X S+ 0 0 10 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.904 110.3 48.9 -63.0 -41.0 32.8 7.0 -7.0 131 131 X V H < S+ 0 0 87 -4,-2.2 4,-0.4 1,-0.2 3,-0.3 0.923 113.8 45.8 -61.1 -45.7 32.3 9.5 -10.0 132 132 X N H >< S+ 0 0 40 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.900 106.9 58.3 -68.4 -39.1 29.3 11.1 -8.3 133 133 X L H 3< S+ 0 0 3 -4,-2.8 6,-0.4 1,-0.3 -1,-0.2 0.829 100.6 57.0 -57.5 -35.9 31.0 11.4 -4.9 134 134 X A T 3< S+ 0 0 28 -4,-1.2 2,-1.8 -3,-0.3 -1,-0.3 0.635 85.6 82.7 -74.8 -14.1 33.8 13.5 -6.4 135 135 X K S < S+ 0 0 161 -3,-1.4 2,-0.3 -4,-0.4 -1,-0.2 -0.486 80.9 97.5 -88.5 65.7 31.3 16.1 -7.7 136 136 X S S > S- 0 0 17 -2,-1.8 4,-2.1 1,-0.1 5,-0.1 -0.993 85.4-117.7-153.5 151.4 31.2 17.8 -4.3 137 137 X R H > S+ 0 0 145 -2,-0.3 4,-2.7 1,-0.2 5,-0.3 0.905 116.5 61.5 -53.4 -44.3 32.5 20.6 -2.2 138 138 X W H > S+ 0 0 20 1,-0.2 4,-2.2 2,-0.2 8,-0.2 0.930 105.5 43.4 -48.2 -54.4 33.9 17.8 0.0 139 139 X Y H 4 S+ 0 0 61 -6,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.921 115.3 49.5 -60.6 -45.1 36.1 16.5 -2.8 140 140 X N H < S+ 0 0 111 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.848 115.7 41.4 -67.4 -34.4 37.3 20.0 -3.9 141 141 X Q H < S+ 0 0 109 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.842 133.3 19.8 -84.2 -35.5 38.2 21.1 -0.4 142 142 X T S X S+ 0 0 18 -4,-2.2 4,-2.8 -5,-0.3 -1,-0.2 -0.551 73.7 159.8-130.0 69.4 39.9 17.9 0.9 143 143 X P H > S+ 0 0 48 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.865 71.0 51.4 -64.8 -39.3 40.8 16.0 -2.4 144 144 X N H > S+ 0 0 112 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.934 116.2 40.8 -66.7 -43.9 43.5 13.7 -1.0 145 145 X R H > S+ 0 0 21 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.922 115.5 50.6 -64.8 -47.0 41.2 12.5 1.9 146 146 X A H X S+ 0 0 0 -4,-2.8 4,-3.4 -8,-0.2 5,-0.2 0.913 107.9 54.6 -57.7 -43.6 38.1 12.3 -0.4 147 147 X K H X S+ 0 0 79 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.881 108.9 47.6 -57.2 -42.0 40.2 10.3 -2.9 148 148 X R H X S+ 0 0 66 -4,-1.6 4,-1.7 2,-0.2 12,-0.2 0.932 114.8 45.4 -63.1 -45.9 41.1 7.7 -0.2 149 149 X V H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.930 113.7 49.5 -67.4 -43.9 37.5 7.4 1.0 150 150 X I H X S+ 0 0 14 -4,-3.4 4,-2.9 1,-0.2 -1,-0.2 0.900 108.4 52.7 -60.3 -43.9 36.2 7.2 -2.6 151 151 X T H X S+ 0 0 39 -4,-2.3 4,-2.6 -5,-0.2 6,-0.4 0.876 108.0 52.7 -59.1 -37.7 38.7 4.4 -3.5 152 152 X T H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 5,-0.3 0.929 112.7 43.5 -65.2 -46.8 37.5 2.5 -0.4 153 153 X F H < S+ 0 0 4 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.858 116.0 48.8 -63.1 -39.1 33.8 2.8 -1.6 154 154 X R H < S+ 0 0 106 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.903 126.6 23.0 -69.1 -41.6 34.8 2.0 -5.2 155 155 X T H < S- 0 0 40 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.657 84.3-135.2-100.9 -25.1 36.9 -1.2 -4.3 156 156 X G S < S+ 0 0 17 -4,-2.5 2,-0.3 -5,-0.3 -62,-0.2 0.771 74.1 107.6 63.3 26.5 35.7 -2.4 -0.9 157 157 X T S S- 0 0 47 -6,-0.4 3,-0.3 -5,-0.3 -1,-0.3 -0.814 79.9-123.7-124.8 167.2 39.5 -2.8 -0.1 158 158 X W S >> S+ 0 0 46 -2,-0.3 3,-2.2 1,-0.2 4,-0.7 0.091 70.2 123.5 -94.5 21.6 41.9 -0.9 2.1 159 159 X D G >4 + 0 0 90 1,-0.3 3,-0.7 2,-0.2 -1,-0.2 0.833 68.0 56.2 -55.4 -37.5 44.2 -0.2 -0.8 160 160 X A G 34 S+ 0 0 33 -3,-0.3 -1,-0.3 -12,-0.2 -2,-0.1 0.613 109.9 47.7 -70.7 -11.3 44.1 3.6 -0.3 161 161 X Y G <4 0 0 18 -3,-2.2 -1,-0.2 -13,-0.1 -2,-0.2 0.436 360.0 360.0-113.0 -4.2 45.3 3.2 3.3 162 162 X K << 0 0 179 -4,-0.7 -2,-0.2 -3,-0.7 -3,-0.1 0.804 360.0 360.0 -93.6 360.0 48.3 0.8 2.9