==== 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 2RB1 . COMPND 2 MOLECULE: LYSOZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTERIOPHAGE 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) . 8956.0 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 . 7 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 51.9 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 1 2 0 0 1 1 0 0 0 0 0 1 1 0 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 76 0, 0.0 2,-0.3 0, 0.0 157,-0.0 0.000 360.0 360.0 360.0 146.7 -7.3 16.0 -9.1 2 2 X N > - 0 0 66 156,-0.0 4,-2.5 95,-0.0 5,-0.2 -0.915 360.0 -79.8-155.4 179.3 -9.8 18.4 -10.7 3 3 X I H > S+ 0 0 27 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.822 126.4 51.7 -60.3 -34.0 -13.6 18.6 -11.2 4 4 X F H > S+ 0 0 80 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.951 113.8 41.8 -67.3 -49.0 -13.5 16.2 -14.2 5 5 X E H > S+ 0 0 100 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.870 114.7 53.6 -64.0 -35.8 -11.6 13.5 -12.3 6 6 X M H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.948 112.0 42.3 -65.6 -53.2 -13.7 14.1 -9.2 7 7 X L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.4 0.835 109.0 59.7 -64.1 -31.7 -17.0 13.7 -10.9 8 8 X R H X S+ 0 0 106 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.918 109.3 44.3 -63.2 -40.5 -15.6 10.7 -12.9 9 9 X I H < S+ 0 0 88 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.935 118.1 43.5 -62.1 -47.9 -15.0 9.0 -9.5 10 10 X D H < S+ 0 0 20 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.821 125.1 31.9 -73.4 -29.7 -18.4 10.0 -8.0 11 11 X E H < S- 0 0 39 -4,-2.7 19,-0.5 1,-0.2 -1,-0.2 0.665 92.0-153.1-103.1 -23.2 -20.5 9.1 -11.1 12 12 X G < - 0 0 23 -4,-1.8 2,-0.4 -5,-0.4 -1,-0.2 -0.203 22.6 -87.2 72.1-171.5 -18.7 6.2 -12.8 13 13 X L + 0 0 55 16,-0.1 2,-0.4 -4,-0.1 16,-0.2 -0.956 44.0 165.0-142.3 121.1 -18.7 5.3 -16.5 14 14 X R E -A 28 0A 129 14,-1.5 14,-2.5 -2,-0.4 4,-0.1 -0.997 21.8-161.2-138.5 129.7 -21.3 3.2 -18.2 15 15 X L E S+ 0 0 61 -2,-0.4 43,-2.6 12,-0.2 2,-0.3 0.467 74.9 62.0 -94.1 -1.5 -21.8 3.0 -22.0 16 16 X K E S-C 57 0B 93 41,-0.2 41,-0.2 12,-0.1 12,-0.1 -0.898 101.3 -84.8-118.6 151.6 -25.3 1.5 -21.9 17 17 X I E + 0 0 27 39,-1.8 2,-0.3 -2,-0.3 10,-0.2 -0.280 58.4 164.1 -53.2 133.8 -28.5 3.1 -20.4 18 18 X Y E -A 26 0A 57 8,-2.7 8,-3.1 -4,-0.1 2,-0.5 -0.899 39.6-101.7-142.3 171.0 -28.8 2.4 -16.7 19 19 X K E -A 25 0A 125 -2,-0.3 6,-0.2 6,-0.2 5,-0.0 -0.861 35.1-138.7 -99.6 132.8 -30.8 3.7 -13.7 20 20 X D > - 0 0 44 4,-2.7 3,-1.9 -2,-0.5 -1,-0.1 0.002 42.3 -76.9 -74.8-170.5 -28.9 6.1 -11.3 21 21 X T T 3 S+ 0 0 111 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.721 134.7 50.9 -64.7 -24.0 -29.2 6.0 -7.5 22 22 X E T 3 S- 0 0 76 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.421 123.0-105.1 -90.7 -0.1 -32.6 7.7 -7.7 23 23 X G S < S+ 0 0 37 -3,-1.9 2,-0.4 1,-0.3 -2,-0.1 0.553 75.3 139.8 84.6 14.8 -33.9 5.1 -10.2 24 24 X Y - 0 0 79 1,-0.1 -4,-2.7 -5,-0.0 -1,-0.3 -0.726 61.3-101.2 -95.9 138.0 -33.6 7.5 -13.2 25 25 X Y E +A 19 0A 35 9,-0.4 8,-2.6 11,-0.4 9,-1.2 -0.303 54.9 161.4 -59.8 131.6 -32.4 6.6 -16.7 26 26 X T E -AB 18 32A 3 -8,-3.1 -8,-2.7 6,-0.3 2,-0.3 -0.907 19.3-168.1-147.8 157.8 -28.8 7.7 -17.1 27 27 X I E > + B 0 31A 0 4,-1.8 4,-2.3 -2,-0.3 -12,-0.2 -0.971 51.5 0.9-149.3 164.7 -25.8 7.0 -19.4 28 28 X G E 4 S-A 14 0A 1 -14,-2.5 -14,-1.5 -2,-0.3 2,-0.9 -0.366 122.6 -5.9 70.2-129.3 -22.1 7.8 -19.6 29 29 X I T 4 S- 0 0 7 34,-0.4 -1,-0.2 -16,-0.2 -17,-0.1 -0.748 128.6 -51.5-103.0 79.7 -20.6 9.8 -16.8 30 30 X G T 4 S+ 0 0 11 -2,-0.9 2,-1.1 -19,-0.5 -2,-0.2 0.777 82.2 162.6 59.0 34.0 -23.7 10.7 -14.8 31 31 X H E < -B 27 0A 29 -4,-2.3 -4,-1.8 -20,-0.1 2,-0.3 -0.705 31.1-145.6 -86.8 100.4 -25.7 12.0 -17.8 32 32 X L E -B 26 0A 73 -2,-1.1 -6,-0.3 -6,-0.2 3,-0.1 -0.473 16.7-174.6 -64.3 124.0 -29.3 12.1 -16.6 33 33 X L - 0 0 12 -8,-2.6 2,-0.3 1,-0.4 -7,-0.2 0.900 58.6 -37.9 -87.8 -44.8 -31.5 11.3 -19.6 34 34 X T - 0 0 32 -9,-1.2 -9,-0.4 2,-0.1 -1,-0.4 -0.946 35.1-127.3-172.9 156.8 -34.9 11.8 -18.0 35 35 X K S S+ 0 0 138 -2,-0.3 -1,-0.0 -11,-0.1 7,-0.0 0.448 75.3 116.9 -92.8 -1.7 -36.9 11.3 -14.9 36 36 X S - 0 0 39 1,-0.1 -11,-0.4 2,-0.1 6,-0.1 -0.406 68.7-137.6 -63.9 135.6 -39.6 9.5 -17.0 37 37 X P S S+ 0 0 124 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.560 76.8 106.2 -70.0 -4.3 -40.2 5.8 -16.1 38 38 X S > - 0 0 50 1,-0.2 4,-1.8 2,-0.1 5,-0.1 -0.668 55.5-164.8 -82.6 112.2 -40.4 5.2 -19.9 39 39 X L H > S+ 0 0 71 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 0.899 94.5 55.0 -58.0 -41.1 -37.3 3.5 -21.3 40 40 X N H > S+ 0 0 125 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.895 105.3 51.8 -58.4 -40.2 -38.4 4.6 -24.8 41 41 X A H > S+ 0 0 35 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.866 111.2 48.6 -64.5 -35.4 -38.6 8.2 -23.6 42 42 X A H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.895 108.1 52.7 -71.7 -41.7 -35.0 7.8 -22.3 43 43 X K H X S+ 0 0 64 -4,-2.7 4,-2.5 2,-0.2 11,-0.3 0.891 109.3 51.1 -58.2 -40.3 -33.8 6.3 -25.6 44 44 X S H X S+ 0 0 71 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.924 109.6 48.8 -62.1 -47.4 -35.3 9.3 -27.5 45 45 X E H X S+ 0 0 68 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.886 111.0 52.0 -61.6 -39.0 -33.5 11.7 -25.2 46 46 X L H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 5,-0.3 0.968 110.2 46.3 -60.7 -53.5 -30.2 9.8 -25.7 47 47 X D H X>S+ 0 0 38 -4,-2.5 4,-2.6 1,-0.2 5,-0.9 0.880 112.8 50.9 -56.1 -42.5 -30.5 9.9 -29.5 48 48 X K H <5S+ 0 0 143 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.881 112.4 47.4 -61.9 -41.7 -31.4 13.7 -29.4 49 49 X A H <5S+ 0 0 40 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.848 120.1 36.3 -70.6 -35.8 -28.3 14.3 -27.1 50 50 X I H <5S- 0 0 37 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.735 103.0-126.7 -90.5 -27.9 -25.9 12.3 -29.3 51 51 X G T <5S+ 0 0 69 -4,-2.6 2,-0.3 1,-0.3 -3,-0.2 0.686 77.4 69.7 86.8 21.5 -27.4 13.3 -32.7 52 52 X R S - 0 0 6 -2,-1.0 3,-1.2 -11,-0.3 -1,-0.2 0.701 32.8-142.3 -92.4 -22.4 -27.9 5.0 -30.7 55 55 X N T 3 S- 0 0 124 1,-0.2 3,-0.1 -12,-0.1 -2,-0.1 0.777 73.5 -56.7 56.3 31.4 -30.2 2.1 -29.6 56 56 X G T 3 S+ 0 0 8 -13,-0.2 -39,-1.8 1,-0.2 2,-0.4 0.549 117.6 99.9 83.7 8.3 -29.2 2.8 -26.0 57 57 X V B < +C 16 0B 67 -3,-1.2 2,-0.3 -41,-0.2 -41,-0.2 -0.989 44.2 178.5-129.0 137.1 -25.5 2.4 -26.4 58 58 X I - 0 0 7 -43,-2.6 2,-0.2 -2,-0.4 -30,-0.1 -0.840 26.6-108.8-127.3 168.4 -22.7 5.1 -26.8 59 59 X T > - 0 0 71 -2,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.491 32.2-109.4 -91.1 166.4 -18.9 5.2 -27.2 60 60 X K H > S+ 0 0 102 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.918 121.2 52.5 -60.6 -44.3 -16.4 6.4 -24.6 61 61 X D H > S+ 0 0 125 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.917 110.4 48.2 -57.0 -44.1 -15.7 9.5 -26.7 62 62 X E H > S+ 0 0 42 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.924 110.2 51.6 -64.4 -44.4 -19.5 10.2 -26.8 63 63 X A H X S+ 0 0 1 -4,-2.8 4,-2.3 1,-0.2 -34,-0.4 0.929 111.7 47.3 -53.0 -47.4 -19.8 9.7 -23.0 64 64 X E H X S+ 0 0 78 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.853 108.1 55.1 -66.9 -34.9 -16.9 12.2 -22.4 65 65 X K H X S+ 0 0 139 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.949 110.5 44.9 -63.5 -48.5 -18.4 14.7 -24.8 66 66 X L H X S+ 0 0 5 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.902 112.1 54.3 -58.4 -42.6 -21.7 14.7 -22.9 67 67 X F H X S+ 0 0 11 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.927 107.2 49.0 -59.0 -48.7 -19.8 14.9 -19.6 68 68 X N H X S+ 0 0 90 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.904 112.9 47.9 -59.7 -41.6 -17.8 18.0 -20.7 69 69 X Q H X S+ 0 0 96 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.899 112.0 50.0 -62.5 -40.5 -21.1 19.7 -21.8 70 70 X D H X S+ 0 0 36 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.900 111.9 46.6 -69.6 -41.4 -22.7 18.8 -18.4 71 71 X V H X S+ 0 0 5 -4,-2.8 4,-2.3 2,-0.2 5,-0.2 0.951 113.6 49.0 -64.2 -48.0 -19.8 20.1 -16.4 72 72 X D H X S+ 0 0 93 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.941 112.4 48.9 -57.2 -48.3 -19.8 23.3 -18.5 73 73 X A H X S+ 0 0 65 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.853 108.6 53.3 -61.2 -37.6 -23.6 23.7 -18.0 74 74 X A H X S+ 0 0 10 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.936 113.4 42.7 -62.5 -48.8 -23.3 23.2 -14.2 75 75 X V H X S+ 0 0 31 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.948 113.6 50.4 -63.3 -50.8 -20.7 25.9 -13.9 76 76 X R H X S+ 0 0 118 -4,-2.9 4,-1.4 1,-0.2 -2,-0.2 0.904 109.4 53.4 -56.9 -40.4 -22.5 28.3 -16.2 77 77 X G H < S+ 0 0 11 -4,-2.4 4,-0.5 -5,-0.2 -1,-0.2 0.888 106.2 51.8 -58.4 -44.0 -25.7 27.7 -14.3 78 78 X I H >< S+ 0 0 3 -4,-1.9 3,-1.5 1,-0.2 7,-0.6 0.947 109.3 50.5 -57.4 -47.8 -24.0 28.6 -11.0 79 79 X L H 3< S+ 0 0 60 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.765 110.2 49.7 -65.4 -26.7 -22.7 31.9 -12.5 80 80 X R T 3< S+ 0 0 180 -4,-1.4 2,-0.6 -5,-0.2 -1,-0.3 0.454 92.8 91.6 -89.0 -3.9 -26.2 32.8 -13.7 81 81 X N <> - 0 0 38 -3,-1.5 4,-3.2 -4,-0.5 3,-0.1 -0.849 65.8-154.0 -99.1 118.1 -27.8 32.1 -10.3 82 82 X A T 4 S+ 0 0 89 -2,-0.6 -1,-0.1 1,-0.2 -4,-0.0 0.729 95.1 46.2 -66.8 -23.4 -27.9 35.2 -8.1 83 83 X K T > S+ 0 0 111 2,-0.1 4,-0.6 3,-0.1 -1,-0.2 0.838 120.0 37.2 -82.4 -38.2 -27.9 33.1 -4.9 84 84 X L H > S+ 0 0 14 -6,-0.2 4,-3.0 -7,-0.1 3,-0.3 0.877 102.7 69.1 -84.8 -39.2 -25.1 30.8 -5.9 85 85 X K H X S+ 0 0 84 -4,-3.2 4,-3.0 -7,-0.6 5,-0.2 0.880 99.2 47.4 -51.0 -51.3 -22.7 33.1 -7.8 86 86 X P H > S+ 0 0 57 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.898 115.4 46.2 -63.5 -34.4 -21.6 35.3 -4.8 87 87 X V H X S+ 0 0 9 -4,-0.6 4,-0.7 -3,-0.3 3,-0.3 0.961 113.7 48.6 -68.9 -47.4 -20.9 32.2 -2.7 88 88 X Y H >< S+ 0 0 31 -4,-3.0 3,-1.3 1,-0.2 -1,-0.2 0.920 110.9 50.4 -55.4 -47.4 -19.1 30.4 -5.6 89 89 X D H 3< S+ 0 0 69 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.819 105.0 58.4 -65.5 -28.2 -16.9 33.5 -6.3 90 90 X S H 3< S+ 0 0 36 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.674 95.4 85.9 -71.8 -20.2 -16.0 33.7 -2.6 91 91 X L S << S- 0 0 9 -3,-1.3 2,-0.1 -4,-0.7 31,-0.0 -0.471 79.0-116.3 -83.9 154.5 -14.5 30.2 -2.7 92 92 X D > - 0 0 57 -2,-0.1 4,-2.3 1,-0.1 -1,-0.1 -0.337 44.0 -95.5 -70.5 167.8 -11.0 28.9 -3.6 93 93 X A H > S+ 0 0 77 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.803 121.8 53.5 -63.2 -32.3 -10.7 26.6 -6.7 94 94 X V H >> S+ 0 0 29 2,-0.2 4,-1.4 1,-0.2 3,-0.6 0.970 112.1 43.8 -69.2 -50.4 -10.8 23.3 -4.7 95 95 X R H 3> S+ 0 0 25 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.851 106.5 62.2 -63.6 -33.5 -14.0 24.3 -2.9 96 96 X R H 3X S+ 0 0 78 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.884 100.6 54.2 -54.0 -39.9 -15.5 25.5 -6.2 97 97 X A H S+ 0 0 73 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.877 137.4 56.9 -58.8 -38.2 -29.9 24.3 -8.9 109 109 X T H >4 S+ 0 0 133 1,-0.2 3,-0.7 2,-0.2 4,-0.4 0.919 106.9 48.8 -55.0 -49.6 -33.3 23.2 -7.5 110 110 X G H >< S+ 0 0 26 -4,-1.2 3,-1.1 1,-0.2 -2,-0.2 0.892 110.7 48.8 -58.4 -44.1 -31.6 20.6 -5.3 111 111 X V H >< S+ 0 0 9 -4,-2.0 3,-1.7 1,-0.2 -1,-0.2 0.570 90.3 83.2 -78.6 -6.6 -29.1 23.1 -3.9 112 112 X A G X< S+ 0 0 62 -4,-0.7 3,-0.7 -3,-0.7 -1,-0.2 0.794 83.0 62.1 -61.8 -29.9 -31.9 25.6 -3.2 113 113 X G G < S+ 0 0 71 -3,-1.1 3,-0.3 -4,-0.4 -1,-0.3 0.524 88.9 75.2 -73.0 -4.6 -32.5 23.7 0.0 114 114 X F G <> + 0 0 24 -3,-1.7 4,-3.0 1,-0.2 3,-0.2 0.095 49.6 127.8-103.9 25.2 -29.0 24.6 1.2 115 115 X T H <> S+ 0 0 78 -3,-0.7 4,-1.9 1,-0.2 -1,-0.2 0.845 77.6 46.6 -43.6 -46.5 -29.4 28.3 2.1 116 116 X N H > S+ 0 0 86 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.904 113.3 48.1 -72.3 -38.0 -27.9 27.9 5.6 117 117 X S H > S+ 0 0 1 -3,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.922 109.4 54.7 -62.4 -45.4 -24.9 25.9 4.4 118 118 X L H X S+ 0 0 34 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.916 107.7 49.4 -55.5 -45.1 -24.3 28.5 1.6 119 119 X R H X S+ 0 0 128 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.935 111.3 48.1 -61.0 -47.3 -24.2 31.3 4.2 120 120 X M H <>S+ 0 0 43 -4,-2.0 5,-2.5 1,-0.2 4,-0.3 0.871 111.5 51.0 -63.4 -36.3 -21.7 29.3 6.4 121 121 X L H ><5S+ 0 0 6 -4,-2.6 3,-1.2 2,-0.2 -2,-0.2 0.922 109.2 49.8 -65.3 -44.4 -19.6 28.6 3.3 122 122 X Q H 3<5S+ 0 0 100 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.870 111.6 50.0 -62.5 -33.2 -19.5 32.3 2.4 123 123 X Q T 3<5S- 0 0 79 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.527 111.0-126.6 -76.6 -9.8 -18.5 33.1 6.0 124 124 X K T < 5 + 0 0 96 -3,-1.2 2,-1.2 -4,-0.3 -3,-0.2 0.834 59.9 147.3 60.0 37.4 -15.7 30.5 5.7 125 125 X R >< + 0 0 134 -5,-2.5 4,-2.8 1,-0.2 -1,-0.2 -0.722 22.8 175.3 -94.9 76.7 -17.0 28.7 8.9 126 126 X W H > + 0 0 48 -2,-1.2 4,-2.5 1,-0.2 -1,-0.2 0.863 67.9 45.8 -66.3 -41.3 -15.9 25.4 7.4 127 127 X D H > S+ 0 0 97 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.921 115.7 47.9 -68.8 -40.9 -16.6 22.9 10.2 128 128 X E H > S+ 0 0 108 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.918 111.3 50.5 -62.6 -46.1 -20.0 24.5 10.8 129 129 X A H X S+ 0 0 0 -4,-2.8 4,-2.9 -9,-0.2 -2,-0.2 0.932 109.6 52.2 -53.6 -48.7 -20.8 24.3 7.1 130 130 X A H X S+ 0 0 10 -4,-2.5 4,-1.3 1,-0.2 -2,-0.2 0.921 110.0 47.0 -58.3 -48.6 -19.7 20.7 7.1 131 131 X V H X S+ 0 0 87 -4,-2.5 4,-0.5 1,-0.2 3,-0.3 0.928 114.1 47.9 -58.0 -45.1 -22.1 19.8 10.0 132 132 X N H >< S+ 0 0 38 -4,-2.6 3,-1.3 1,-0.2 -2,-0.2 0.902 105.7 57.8 -66.3 -38.7 -24.9 21.6 8.3 133 133 X L H 3< S+ 0 0 3 -4,-2.9 6,-0.4 1,-0.3 -1,-0.2 0.832 101.8 56.3 -59.8 -33.9 -24.4 20.0 4.9 134 134 X A H 3< S+ 0 0 30 -4,-1.3 2,-1.7 -3,-0.3 -1,-0.3 0.613 85.4 82.6 -77.8 -13.5 -24.8 16.5 6.5 135 135 X K S << S+ 0 0 158 -3,-1.3 2,-0.3 -4,-0.5 -1,-0.2 -0.498 81.5 98.6 -85.5 64.4 -28.3 17.4 7.8 136 136 X S S > S- 0 0 18 -2,-1.7 4,-2.1 1,-0.1 5,-0.2 -0.991 85.4-117.9-152.9 151.1 -29.8 16.6 4.5 137 137 X R H > S+ 0 0 143 -2,-0.3 4,-2.6 1,-0.2 5,-0.3 0.930 116.0 61.1 -52.8 -44.5 -31.7 14.1 2.4 138 138 X W H > S+ 0 0 17 1,-0.2 4,-2.3 2,-0.2 8,-0.2 0.917 105.1 44.5 -49.5 -53.4 -28.6 14.2 0.1 139 139 X Y H 4 S+ 0 0 70 -6,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.931 114.4 49.4 -60.1 -47.7 -26.3 12.9 2.9 140 140 X N H < S+ 0 0 111 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.868 115.6 41.5 -61.7 -36.0 -28.7 10.2 4.0 141 141 X Q H < S+ 0 0 112 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.796 133.1 20.2 -86.2 -30.8 -29.3 8.8 0.4 142 142 X T S X S+ 0 0 19 -4,-2.3 4,-2.8 -5,-0.3 -1,-0.2 -0.532 73.8 159.2-134.4 67.7 -25.7 9.0 -0.8 143 143 X P H > S+ 0 0 51 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.863 71.1 51.5 -65.0 -38.5 -23.6 9.2 2.4 144 144 X N H > S+ 0 0 115 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.957 116.0 40.4 -68.0 -44.9 -20.3 8.0 1.0 145 145 X R H > S+ 0 0 20 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.931 115.3 52.6 -64.3 -45.7 -20.3 10.5 -1.9 146 146 X A H X S+ 0 0 0 -4,-2.8 4,-3.3 1,-0.2 5,-0.2 0.903 106.1 53.7 -58.4 -42.8 -21.7 13.3 0.4 147 147 X K H X S+ 0 0 62 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.880 109.6 49.0 -58.7 -39.5 -18.8 12.6 2.9 148 148 X R H X S+ 0 0 69 -4,-1.5 4,-1.8 2,-0.2 12,-0.2 0.944 114.3 43.9 -65.7 -46.8 -16.3 13.1 0.1 149 149 X V H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.924 114.3 50.1 -66.1 -43.7 -17.8 16.3 -1.1 150 150 X I H X S+ 0 0 14 -4,-3.3 4,-2.8 2,-0.2 -1,-0.2 0.911 108.1 52.6 -59.6 -45.0 -18.3 17.6 2.5 151 151 X T H X S+ 0 0 38 -4,-2.4 4,-2.6 -5,-0.2 6,-0.4 0.885 108.1 52.8 -57.5 -39.8 -14.6 16.8 3.4 152 152 X T H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 5,-0.3 0.930 112.3 43.6 -62.6 -46.9 -13.6 18.9 0.3 153 153 X F H < S+ 0 0 7 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.858 115.5 50.2 -62.6 -40.1 -15.7 21.9 1.5 154 154 X R H < S+ 0 0 105 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.906 126.1 21.0 -64.7 -42.9 -14.4 21.4 5.0 155 155 X T H < S- 0 0 39 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.611 84.6-133.3-104.1 -23.1 -10.7 21.3 4.1 156 156 X G S < S+ 0 0 18 -4,-2.4 2,-0.3 -5,-0.3 -62,-0.2 0.770 74.8 108.9 64.3 24.0 -10.2 22.9 0.7 157 157 X T S S- 0 0 46 -6,-0.4 3,-0.3 -5,-0.3 -1,-0.3 -0.816 79.1-124.6-121.5 169.4 -8.0 19.8 -0.1 158 158 X W S > S+ 0 0 61 -2,-0.3 3,-2.1 1,-0.2 4,-0.2 0.116 70.1 122.8 -96.2 19.8 -8.5 16.7 -2.3 159 159 X D G > + 0 0 126 1,-0.3 3,-1.2 2,-0.2 -1,-0.2 0.822 68.0 56.4 -55.3 -37.0 -7.8 14.3 0.6 160 160 X A G 3 S+ 0 0 31 -3,-0.3 -1,-0.3 -12,-0.2 -2,-0.1 0.620 107.3 50.0 -73.5 -10.4 -11.2 12.5 0.2 161 161 X Y G < 0 0 12 -3,-2.1 -1,-0.2 -13,-0.1 -2,-0.2 0.242 360.0 360.0-110.0 13.1 -10.4 11.6 -3.4 162 162 X K < 0 0 217 -3,-1.2 -3,-0.1 -4,-0.2 -2,-0.1 0.887 360.0 360.0 31.8 360.0 -6.9 10.2 -2.8