==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-JAN-05 1YL0 . COMPND 2 MOLECULE: LYSOZYME C; . SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; . AUTHOR A.DESHPANDE,S.NIMSADKAR,S.C.MANDE . 129 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6945.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 86 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.8 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 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.3 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 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 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 K 0 0 91 0, 0.0 39,-2.7 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 139.8 2.5 10.5 9.2 2 2 X V B -A 39 0A 98 37,-0.2 37,-0.2 38,-0.1 2,-0.1 -0.906 360.0-143.9-102.5 113.4 2.4 13.8 7.4 3 3 X F - 0 0 15 35,-2.9 2,-0.2 -2,-0.7 3,-0.0 -0.405 7.5-123.7 -77.7 150.8 -1.1 15.2 7.3 4 4 X G > - 0 0 34 -2,-0.1 4,-2.6 1,-0.1 5,-0.3 -0.585 31.1-111.2 -86.2 157.1 -2.8 17.1 4.6 5 5 X R H > S+ 0 0 94 1,-0.2 4,-2.1 -2,-0.2 -1,-0.1 0.970 117.5 32.8 -52.9 -62.9 -4.1 20.6 5.5 6 6 X a H > S+ 0 0 42 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.841 114.9 60.5 -65.7 -33.3 -7.8 19.7 5.2 7 7 X E H > S+ 0 0 95 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.930 109.6 41.9 -59.7 -46.1 -7.2 16.0 6.3 8 8 X L H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.3 0.906 110.9 56.8 -67.3 -42.4 -5.9 17.3 9.6 9 9 X A H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.941 109.7 45.6 -53.3 -49.1 -8.7 19.9 9.9 10 10 X A H X S+ 0 0 49 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.896 112.5 51.1 -61.8 -41.9 -11.2 17.1 9.5 11 11 X A H X S+ 0 0 20 -4,-2.0 4,-1.2 -5,-0.2 -2,-0.2 0.910 111.3 47.0 -63.5 -43.4 -9.4 14.9 12.1 12 12 X M H <>S+ 0 0 1 -4,-3.0 5,-2.2 1,-0.2 6,-0.3 0.899 110.0 52.9 -66.5 -40.2 -9.3 17.7 14.7 13 13 X K H ><5S+ 0 0 80 -4,-2.3 3,-1.4 -5,-0.3 -1,-0.2 0.889 107.9 51.3 -61.9 -39.7 -12.9 18.6 14.2 14 14 X R H 3<5S+ 0 0 215 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.813 106.9 55.1 -67.3 -29.6 -13.9 15.0 14.8 15 15 X H T 3<5S- 0 0 34 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.273 122.7-103.7 -88.3 11.6 -11.9 15.0 18.0 16 16 X G T < 5S+ 0 0 36 -3,-1.4 -3,-0.2 1,-0.0 -2,-0.1 0.624 83.3 124.0 80.4 17.3 -13.7 18.0 19.4 17 17 X L > < + 0 0 0 -5,-2.2 3,-2.0 2,-0.1 2,-0.5 0.710 37.0 106.1 -82.9 -20.7 -11.1 20.8 18.8 18 18 X D T 3 S- 0 0 61 -6,-0.3 6,-0.2 1,-0.3 3,-0.1 -0.482 105.8 -9.2 -66.1 115.4 -13.3 23.2 16.8 19 19 X N T > S+ 0 0 97 4,-1.8 3,-2.2 -2,-0.5 2,-0.3 0.589 89.6 165.3 73.0 13.5 -14.1 26.0 19.2 20 20 X Y B X S-B 23 0B 52 -3,-2.0 3,-1.6 3,-0.7 -1,-0.3 -0.477 78.8 -7.8 -63.5 121.3 -12.7 24.1 22.1 21 21 X R T 3 S- 0 0 147 -2,-0.3 -1,-0.3 1,-0.3 3,-0.1 0.817 135.4 -56.1 57.9 31.9 -12.3 26.8 24.9 22 22 X G T < S+ 0 0 69 -3,-2.2 2,-0.7 1,-0.2 -1,-0.3 0.494 104.9 130.3 82.4 4.0 -13.2 29.4 22.3 23 23 X Y B < -B 20 0B 48 -3,-1.6 -4,-1.8 -6,-0.1 -3,-0.7 -0.829 52.9-135.6 -97.7 112.6 -10.5 28.5 19.8 24 24 X S >> - 0 0 42 -2,-0.7 3,-2.3 -5,-0.2 4,-0.9 -0.262 26.1-106.6 -64.8 149.3 -11.8 28.1 16.2 25 25 X L H 3> S+ 0 0 2 1,-0.3 4,-2.0 2,-0.2 3,-0.4 0.826 117.6 65.8 -43.2 -42.4 -10.5 25.1 14.2 26 26 X G H 3> S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.835 96.3 56.6 -52.8 -35.3 -8.4 27.5 12.1 27 27 X N H <> S+ 0 0 21 -3,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.919 107.7 46.7 -63.3 -45.1 -6.3 28.2 15.2 28 28 X W H X S+ 0 0 0 -4,-0.9 4,-2.0 -3,-0.4 -2,-0.2 0.849 112.5 48.2 -67.1 -37.7 -5.4 24.6 15.8 29 29 X V H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.880 111.2 51.7 -70.6 -37.3 -4.5 23.9 12.2 30 30 X b H X S+ 0 0 0 -4,-2.0 4,-1.9 -5,-0.3 5,-0.2 0.922 110.5 48.3 -63.4 -45.7 -2.3 27.0 12.1 31 31 X A H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 5,-0.3 0.910 111.2 50.1 -61.9 -43.3 -0.5 25.9 15.2 32 32 X A H X>S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 6,-1.2 0.904 108.0 54.1 -62.4 -42.3 0.1 22.4 13.9 33 33 X K H X5S+ 0 0 64 -4,-2.2 4,-0.8 4,-0.2 -1,-0.2 0.902 117.1 35.0 -59.1 -44.5 1.5 23.8 10.6 34 34 X F H <5S+ 0 0 56 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.688 118.8 50.1 -87.0 -19.3 4.1 25.9 12.3 35 35 X E H <5S- 0 0 30 -4,-2.0 -2,-0.2 20,-0.2 -3,-0.2 0.892 138.6 -5.5 -83.9 -41.3 4.9 23.6 15.2 36 36 X S H ><5S- 0 0 11 -4,-2.4 3,-1.2 19,-0.4 -3,-0.2 0.407 85.5-116.0-134.8 -1.1 5.5 20.4 13.2 37 37 X N T 3< - 0 0 47 4,-3.2 3,-1.7 -2,-0.3 -1,-0.0 -0.635 24.7-110.5-101.5 161.7 15.1 22.2 24.1 47 47 X T T 3 S+ 0 0 158 1,-0.3 -1,-0.1 -2,-0.2 4,-0.0 0.863 115.1 57.2 -56.5 -40.9 17.9 24.0 25.9 48 48 X D T 3 S- 0 0 76 1,-0.1 -1,-0.3 21,-0.0 3,-0.1 0.410 123.2-100.5 -74.4 2.6 16.8 22.8 29.4 49 49 X G S < S+ 0 0 24 -3,-1.7 -2,-0.1 1,-0.4 -1,-0.1 0.266 85.6 121.7 98.0 -13.4 17.0 19.1 28.3 50 50 X S - 0 0 0 -5,-0.1 -4,-3.2 19,-0.1 -1,-0.4 -0.333 50.6-142.1 -78.5 166.5 13.3 18.7 27.7 51 51 X T E -C 45 0C 3 -6,-0.2 9,-2.1 -3,-0.1 2,-0.4 -0.976 4.1-134.3-133.1 146.4 11.9 17.6 24.3 52 52 X D E -CD 44 59C 25 -8,-3.0 -8,-1.6 -2,-0.3 2,-0.4 -0.843 26.5-155.8-100.7 137.3 8.8 18.6 22.3 53 53 X Y E > -CD 43 58C 24 5,-2.6 5,-2.2 -2,-0.4 3,-0.4 -0.917 30.8 -24.6-124.9 139.0 6.8 15.8 20.6 54 54 X G T > 5S- 0 0 0 -12,-1.9 3,-1.8 -2,-0.4 30,-0.2 -0.050 97.5 -23.7 76.9-171.1 4.4 15.4 17.7 55 55 X I T 3 5S+ 0 0 3 28,-0.5 -19,-0.4 1,-0.3 -17,-0.3 0.763 141.5 31.8 -51.1 -34.5 2.0 17.4 15.7 56 56 X L T 3 5S- 0 0 1 -3,-0.4 -1,-0.3 27,-0.2 -2,-0.2 0.208 106.6-122.6-113.2 14.4 1.5 20.0 18.4 57 57 X Q T < 5 - 0 0 13 -3,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.894 33.3-163.4 45.8 58.8 5.0 19.8 19.9 58 58 X I E < -D 53 0C 3 -5,-2.2 -5,-2.6 -6,-0.1 2,-0.2 -0.548 17.3-120.6 -76.0 131.8 4.0 18.9 23.4 59 59 X N E >>> -D 52 0C 36 -2,-0.3 4,-2.0 -7,-0.2 3,-0.7 -0.499 6.5-148.3 -78.5 136.3 6.8 19.4 26.0 60 60 X S T 345S+ 0 0 0 -9,-2.1 6,-0.2 -2,-0.2 -1,-0.1 0.534 89.0 79.4 -78.3 -7.8 8.2 16.6 28.1 61 61 X R T 345S- 0 0 82 -10,-0.2 12,-1.3 11,-0.1 -1,-0.2 0.835 119.4 -1.3 -69.9 -30.9 9.0 19.1 30.9 62 62 X W T <45S+ 0 0 141 -3,-0.7 13,-2.8 10,-0.2 12,-0.2 0.595 132.1 42.3-133.8 -17.3 5.3 19.1 32.0 63 63 X W T <5S+ 0 0 27 -4,-2.0 13,-1.9 11,-0.3 2,-0.3 0.775 105.7 20.9-111.8 -28.5 3.1 16.9 29.9 64 64 X c < - 0 0 0 -5,-0.6 2,-0.5 11,-0.1 10,-0.2 -0.924 68.2-116.4-138.3 163.8 4.5 13.5 28.9 65 65 X N B +e 79 0D 78 13,-2.2 15,-1.9 -2,-0.3 16,-0.4 -0.907 32.4 161.9-108.0 123.4 7.2 11.2 30.2 66 66 X D - 0 0 36 -2,-0.5 -1,-0.1 -6,-0.2 -6,-0.0 0.238 52.9-120.6-117.3 8.7 10.2 10.4 28.0 67 67 X G S S+ 0 0 65 2,-0.1 -2,-0.1 1,-0.1 0, 0.0 0.505 98.4 74.8 66.9 5.7 12.4 9.0 30.7 68 68 X R + 0 0 120 1,-0.1 -1,-0.1 -8,-0.0 -3,-0.0 0.077 65.7 90.0-136.2 26.4 15.1 11.6 30.1 69 69 X T S > S- 0 0 6 -9,-0.1 3,-1.4 3,-0.0 -2,-0.1 -0.766 70.7-142.8-126.5 84.3 13.7 14.9 31.6 70 70 X P T 3 S+ 0 0 107 0, 0.0 -2,-0.0 0, 0.0 -20,-0.0 -0.151 80.7 10.6 -48.5 128.8 14.8 15.0 35.3 71 71 X G T 3 S+ 0 0 83 1,-0.2 2,-0.2 2,-0.1 -10,-0.0 0.692 93.9 145.2 74.2 19.6 12.3 16.6 37.6 72 72 X S < - 0 0 31 -3,-1.4 -1,-0.2 1,-0.1 -10,-0.2 -0.491 40.5-148.3 -89.0 161.7 9.5 16.5 35.0 73 73 X R - 0 0 183 -12,-1.3 -11,-0.2 -2,-0.2 -10,-0.1 0.949 8.6-146.2 -93.5 -63.7 5.8 15.9 35.8 74 74 X N > + 0 0 35 -12,-0.2 3,-1.5 -10,-0.2 -11,-0.3 0.913 20.9 177.9 86.3 57.6 3.7 14.2 33.0 75 75 X L T 3 S+ 0 0 63 -13,-2.8 -12,-0.2 1,-0.3 -11,-0.1 0.700 78.7 54.3 -64.0 -21.2 0.4 15.9 33.5 76 76 X d T 3 S- 0 0 21 -13,-1.9 -1,-0.3 2,-0.2 -12,-0.1 0.498 103.1-133.7 -92.1 -3.8 -1.1 14.1 30.6 77 77 X N < + 0 0 127 -3,-1.5 -13,-0.1 1,-0.2 -2,-0.1 0.948 63.6 109.3 50.4 64.1 -0.2 10.7 32.0 78 78 X I S S- 0 0 39 -15,-0.3 -13,-2.2 16,-0.0 -1,-0.2 -0.991 75.1 -97.5-162.7 150.1 1.3 9.2 28.8 79 79 X P B > -e 65 0D 74 0, 0.0 3,-1.4 0, 0.0 4,-0.4 -0.530 33.7-128.6 -70.8 142.3 4.6 8.2 27.2 80 80 X c G > S+ 0 0 1 -15,-1.9 3,-1.8 1,-0.3 -14,-0.1 0.825 107.1 68.3 -60.2 -28.4 5.8 11.0 24.9 81 81 X S G > S+ 0 0 84 -16,-0.4 3,-1.9 1,-0.3 -1,-0.3 0.812 87.3 65.9 -60.1 -30.0 6.2 8.4 22.2 82 82 X A G X S+ 0 0 31 -3,-1.4 3,-0.8 1,-0.3 -1,-0.3 0.694 91.8 63.7 -65.6 -18.6 2.4 8.0 22.1 83 83 X L G < S+ 0 0 2 -3,-1.8 -28,-0.5 -4,-0.4 -1,-0.3 0.449 93.4 62.9 -84.5 -0.3 2.3 11.6 20.8 84 84 X L G < S+ 0 0 43 -3,-1.9 -1,-0.2 -30,-0.2 -2,-0.2 0.419 79.3 119.1-103.5 0.9 4.2 10.5 17.6 85 85 X S S < S- 0 0 51 -3,-0.8 6,-0.1 2,-0.2 -3,-0.0 -0.133 75.5-120.1 -66.1 160.0 1.5 8.1 16.4 86 86 X S S S+ 0 0 76 2,-0.0 2,-0.6 -45,-0.0 -1,-0.1 0.782 103.9 74.4 -68.5 -27.0 -0.4 8.4 13.1 87 87 X D S S- 0 0 90 1,-0.1 3,-0.4 -47,-0.0 4,-0.3 -0.788 71.9-160.2 -88.8 122.6 -3.5 8.6 15.2 88 88 X I > + 0 0 5 -2,-0.6 4,-2.8 1,-0.2 5,-0.3 0.448 61.3 107.3 -85.0 1.4 -3.7 12.1 16.9 89 89 X T H > S+ 0 0 52 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.881 80.7 46.5 -45.0 -52.2 -6.1 11.1 19.6 90 90 X A H > S+ 0 0 22 -3,-0.4 4,-2.0 -8,-0.3 -1,-0.2 0.895 113.7 48.5 -60.3 -43.4 -3.4 11.2 22.4 91 91 X S H > S+ 0 0 4 -4,-0.3 4,-2.4 -3,-0.3 -1,-0.2 0.920 112.8 47.6 -63.3 -45.6 -2.1 14.6 21.1 92 92 X V H X S+ 0 0 1 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.955 111.2 50.0 -60.9 -51.5 -5.6 16.1 21.0 93 93 X N H X S+ 0 0 87 -4,-2.7 4,-1.0 -5,-0.3 -1,-0.2 0.878 114.2 45.1 -55.6 -41.2 -6.5 14.9 24.4 94 94 X d H X S+ 0 0 5 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.864 109.7 55.2 -71.8 -35.8 -3.3 16.3 25.9 95 95 X A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.800 102.4 57.3 -67.4 -28.7 -3.7 19.6 24.1 96 96 X K H X S+ 0 0 43 -4,-1.9 4,-0.7 2,-0.2 -1,-0.2 0.882 107.9 47.7 -68.6 -35.5 -7.2 20.0 25.6 97 97 X K H < S+ 0 0 111 -4,-1.0 3,-0.3 -5,-0.2 -2,-0.2 0.911 113.7 47.7 -68.8 -43.5 -5.6 19.8 29.0 98 98 X I H >< S+ 0 0 6 -4,-2.1 3,-2.0 1,-0.2 5,-0.3 0.937 109.1 50.5 -64.1 -49.8 -2.9 22.3 28.1 99 99 X V H 3< S+ 0 0 6 -4,-2.7 3,-0.4 1,-0.3 5,-0.4 0.674 109.7 53.8 -65.1 -16.0 -5.2 24.9 26.5 100 100 X S T 3< S+ 0 0 46 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.417 81.7 95.2 -95.7 -0.4 -7.3 24.7 29.7 101 101 X D S < S- 0 0 101 -3,-2.0 -1,-0.2 -4,-0.2 -2,-0.1 0.660 106.6 -95.4 -66.2 -19.0 -4.3 25.4 31.9 102 102 X G S S+ 0 0 67 -3,-0.4 -1,-0.1 -4,-0.2 -3,-0.1 -0.059 113.4 69.7 131.4 -37.7 -4.9 29.1 32.1 103 103 X N S > S- 0 0 118 -5,-0.3 3,-1.7 1,-0.3 4,-0.2 0.271 83.9-151.3 -96.4 11.2 -2.8 30.7 29.4 104 104 X G G > - 0 0 10 -5,-0.4 3,-1.1 1,-0.2 -1,-0.3 -0.199 63.4 -20.1 56.6-142.9 -4.8 29.3 26.5 105 105 X M G > S+ 0 0 0 1,-0.3 3,-1.6 2,-0.1 7,-0.3 0.405 114.9 92.0 -81.0 3.8 -3.0 28.7 23.3 106 106 X N G < + 0 0 54 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.672 69.1 78.8 -68.9 -14.5 -0.2 31.1 24.2 107 107 X A G < S+ 0 0 61 -3,-1.1 2,-0.8 -4,-0.2 -1,-0.3 0.784 82.6 71.6 -62.1 -27.3 1.4 28.0 25.6 108 108 X W S <> S- 0 0 10 -3,-1.6 4,-2.0 1,-0.2 3,-0.3 -0.829 73.3-160.4 -95.1 108.2 2.3 27.3 22.0 109 109 X V H > S+ 0 0 80 -2,-0.8 4,-2.4 1,-0.2 5,-0.2 0.864 89.3 52.1 -55.2 -43.2 5.1 29.7 21.0 110 110 X A H > S+ 0 0 13 1,-0.2 4,-2.4 2,-0.2 5,-0.5 0.871 107.9 52.1 -64.9 -36.5 4.5 29.3 17.2 111 111 X W H >>S+ 0 0 11 -3,-0.3 5,-3.3 3,-0.2 4,-2.2 0.938 110.9 47.9 -64.4 -44.3 0.8 30.0 17.6 112 112 X R H <5S+ 0 0 129 -4,-2.0 -2,-0.2 -7,-0.3 -1,-0.2 0.916 120.7 36.1 -62.1 -44.9 1.5 33.2 19.6 113 113 X N H <5S+ 0 0 115 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.707 134.1 19.7 -84.7 -20.3 4.1 34.5 17.1 114 114 X R H <5S+ 0 0 145 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.545 130.7 29.6-128.5 -8.2 2.6 33.3 13.8 115 115 X b T ><5S+ 0 0 0 -4,-2.2 3,-2.3 -5,-0.5 5,-0.2 0.718 86.3 97.7-118.8 -43.3 -1.1 32.6 14.3 116 116 X K T 3 + 0 0 114 1,-0.2 3,-1.9 -2,-0.1 4,-0.2 -0.549 51.5 171.1 -85.9 75.6 -6.9 35.4 9.7 120 120 X V G > + 0 0 16 -2,-1.9 3,-1.6 1,-0.3 -1,-0.2 0.630 64.2 77.7 -60.8 -17.8 -6.7 31.8 10.9 121 121 X Q G > S+ 0 0 134 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.771 78.6 73.9 -65.1 -22.8 -9.9 30.8 9.0 122 122 X A G X S+ 0 0 48 -3,-1.9 3,-0.7 1,-0.3 -1,-0.3 0.764 84.5 67.3 -60.6 -25.0 -7.8 30.7 5.9 123 123 X W G < S+ 0 0 57 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.604 107.3 35.9 -73.6 -12.6 -6.3 27.5 7.2 124 124 X I G X S+ 0 0 33 -3,-1.8 3,-1.4 -4,-0.2 -1,-0.2 0.245 87.3 130.1-121.3 10.1 -9.6 25.6 6.8 125 125 X R T < S+ 0 0 194 -3,-0.7 3,-0.1 -4,-0.3 -119,-0.1 -0.417 75.7 13.7 -68.3 136.0 -10.8 27.3 3.6 126 126 X G T 3 S+ 0 0 78 1,-0.3 2,-0.3 -2,-0.1 -1,-0.2 0.354 94.7 137.0 81.7 -6.9 -11.9 25.0 0.8 127 127 X a < - 0 0 16 -3,-1.4 2,-1.6 1,-0.1 -1,-0.3 -0.572 58.6-130.0 -79.7 132.7 -12.0 22.1 3.2 128 128 X R 0 0 247 -2,-0.3 -1,-0.1 -3,-0.1 -3,-0.1 -0.606 360.0 360.0 -80.8 86.2 -15.0 19.7 3.0 129 129 X L 0 0 112 -2,-1.6 -119,-0.0 -5,-0.1 -3,-0.0 -0.823 360.0 360.0-123.9 360.0 -15.9 19.7 6.7