==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-JUN-09 3A3R . COMPND 2 MOLECULE: LYSOZYME C; . SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; . AUTHOR T.OSE,K.KUROKI,M.MATSUSHIMA,K.MAENAKA,I.KUMAGAI . 129 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6847.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 87 67.4 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 . 4 3.1 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 94 0, 0.0 39,-2.4 0, 0.0 2,-0.8 0.000 360.0 360.0 360.0 137.0 2.4 10.6 9.3 2 2 X V B -A 39 0A 102 37,-0.2 37,-0.2 38,-0.1 2,-0.1 -0.879 360.0-148.8 -96.7 109.3 2.4 13.8 7.4 3 3 X F - 0 0 15 35,-2.5 2,-0.2 -2,-0.8 3,-0.0 -0.395 9.1-122.6 -74.1 148.7 -1.2 15.2 7.4 4 4 X G > - 0 0 34 -2,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.580 29.6-113.8 -78.0 155.6 -2.9 17.2 4.7 5 5 X R H > S+ 0 0 70 -2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.964 115.7 38.2 -53.0 -59.9 -4.2 20.6 5.8 6 6 X a H > S+ 0 0 42 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.807 114.9 55.6 -65.9 -31.7 -7.9 19.7 5.3 7 7 X E H > S+ 0 0 93 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.892 108.5 45.7 -69.9 -42.0 -7.5 16.1 6.5 8 8 X L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.859 110.5 55.4 -67.0 -36.0 -6.0 17.2 9.9 9 9 X A H X S+ 0 0 0 -4,-1.7 4,-2.2 -5,-0.2 -2,-0.2 0.924 107.9 49.1 -60.4 -45.7 -8.8 19.8 10.2 10 10 X A H X S+ 0 0 46 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.917 112.9 46.6 -58.6 -47.6 -11.3 17.0 9.8 11 11 X A H X S+ 0 0 21 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.885 111.1 51.2 -66.4 -38.1 -9.6 14.8 12.4 12 12 X M H <>S+ 0 0 0 -4,-2.8 5,-1.8 2,-0.2 6,-0.3 0.914 110.0 50.3 -64.7 -40.9 -9.3 17.7 14.9 13 13 X K H ><5S+ 0 0 85 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.944 107.4 53.9 -59.3 -48.9 -13.0 18.5 14.5 14 14 X R H 3<5S+ 0 0 201 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.790 107.7 50.7 -56.7 -33.1 -13.9 14.8 15.1 15 15 X H T 3<5S- 0 0 33 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.374 122.3-106.1 -91.0 3.1 -12.0 14.8 18.4 16 16 X G T < 5S+ 0 0 35 -3,-1.9 -3,-0.2 -4,-0.2 -2,-0.1 0.894 79.0 128.7 80.1 43.8 -13.8 18.0 19.5 17 17 X L > < + 0 0 0 -5,-1.8 3,-2.4 2,-0.1 2,-0.3 0.681 37.5 108.2 -97.0 -24.6 -11.2 20.8 19.2 18 18 X D T 3 S- 0 0 62 -6,-0.3 6,-0.2 1,-0.3 4,-0.1 -0.419 104.4 -7.4 -58.0 116.0 -13.4 23.1 17.2 19 19 X N T > S+ 0 0 107 4,-1.2 3,-2.2 -2,-0.3 2,-0.3 0.557 89.7 164.3 67.2 14.0 -14.3 25.9 19.7 20 20 X Y B X S-B 23 0B 63 -3,-2.4 3,-1.2 3,-0.6 -1,-0.2 -0.491 79.7 -8.7 -64.6 122.8 -12.7 24.1 22.6 21 21 X R T 3 S- 0 0 148 -2,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.704 135.4 -56.8 55.1 23.7 -12.2 26.6 25.4 22 22 X G T < S+ 0 0 63 -3,-2.2 2,-0.7 1,-0.2 -1,-0.2 0.615 103.9 130.9 90.4 15.2 -13.2 29.2 22.8 23 23 X Y B < -B 20 0B 45 -3,-1.2 -4,-1.2 -6,-0.2 -3,-0.6 -0.884 51.8-134.7-108.7 107.7 -10.5 28.5 20.2 24 24 X S >> - 0 0 43 -2,-0.7 3,-1.9 -5,-0.2 4,-0.9 -0.117 26.9-105.2 -53.3 153.1 -11.8 28.0 16.6 25 25 X L H 3> S+ 0 0 3 1,-0.3 4,-2.2 2,-0.2 3,-0.4 0.844 118.4 65.3 -46.8 -44.5 -10.6 25.1 14.4 26 26 X G H 3> S+ 0 0 1 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.804 97.7 55.8 -51.2 -32.4 -8.4 27.5 12.4 27 27 X N H <> S+ 0 0 23 -3,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.915 107.9 45.8 -69.4 -44.0 -6.3 28.2 15.6 28 28 X W H X S+ 0 0 0 -4,-0.9 4,-2.0 -3,-0.4 -2,-0.2 0.905 113.3 49.3 -66.2 -42.0 -5.5 24.5 16.1 29 29 X V H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.892 112.4 47.9 -64.7 -41.8 -4.6 23.9 12.5 30 30 X b H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.2 5,-0.2 0.924 110.6 52.5 -62.1 -45.0 -2.3 27.0 12.4 31 31 X A H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.860 111.2 46.2 -58.5 -40.6 -0.7 25.9 15.7 32 32 X A H X>S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 6,-1.1 0.882 108.1 56.9 -71.3 -41.6 0.1 22.4 14.2 33 33 X K H X5S+ 0 0 63 -4,-2.1 4,-1.7 4,-0.2 -2,-0.2 0.941 116.5 33.7 -53.2 -52.3 1.4 23.8 10.9 34 34 X F H <5S+ 0 0 58 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.706 119.0 51.5 -85.1 -19.7 4.1 26.0 12.6 35 35 X E H <5S- 0 0 27 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.890 139.1 -7.6 -77.4 -39.7 4.8 23.6 15.5 36 36 X S H ><5S- 0 0 12 -4,-2.4 3,-1.4 19,-0.3 -3,-0.2 0.363 85.6-114.7-141.6 0.9 5.5 20.5 13.5 37 37 X N T 3< - 0 0 45 4,-3.1 3,-2.0 -2,-0.3 -1,-0.0 -0.672 22.6-116.9 -96.5 155.3 14.9 22.2 24.6 47 47 X T T 3 S+ 0 0 159 1,-0.3 -1,-0.1 -2,-0.2 4,-0.0 0.780 114.5 61.3 -61.5 -30.0 17.9 23.9 26.2 48 48 X D T 3 S- 0 0 85 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.469 123.1-105.1 -75.6 -0.9 16.7 22.9 29.7 49 49 X G S < S+ 0 0 23 -3,-2.0 -2,-0.1 1,-0.4 2,-0.1 0.312 83.9 120.8 95.0 -7.0 17.0 19.2 28.6 50 50 X S - 0 0 0 19,-0.1 -4,-3.1 -5,-0.1 -1,-0.4 -0.331 53.6-135.6 -78.3 169.5 13.3 18.5 28.1 51 51 X T E -C 45 0C 4 -6,-0.2 9,-1.9 -3,-0.1 2,-0.4 -0.961 2.2-134.3-132.5 147.4 11.9 17.5 24.7 52 52 X D E -CD 44 59C 26 -8,-2.9 -8,-1.6 -2,-0.3 2,-0.4 -0.868 26.7-154.8-103.5 136.5 8.9 18.5 22.6 53 53 X Y E > -CD 43 58C 25 5,-2.0 5,-2.0 -2,-0.4 3,-0.4 -0.939 30.9 -33.4-126.9 127.5 6.8 15.7 21.1 54 54 X G T > 5S- 0 0 0 -12,-2.0 3,-0.9 -2,-0.4 30,-0.2 -0.174 97.6 -17.8 83.8-160.4 4.5 15.3 18.1 55 55 X I T 3 5S+ 0 0 3 28,-0.6 -19,-0.3 1,-0.3 -17,-0.3 0.806 141.5 28.4 -61.2 -35.9 2.0 17.4 16.1 56 56 X L T 3 5S- 0 0 0 -3,-0.4 -1,-0.3 27,-0.2 -2,-0.2 0.228 106.4-121.7-113.6 11.3 1.5 20.1 18.9 57 57 X Q T < 5 - 0 0 10 -3,-0.9 -3,-0.2 -15,-0.2 2,-0.2 0.898 32.6-160.7 54.5 55.7 5.0 19.7 20.4 58 58 X I E < -D 53 0C 2 -5,-2.0 -5,-2.0 -6,-0.1 2,-0.2 -0.493 17.8-119.0 -73.0 136.7 4.0 18.8 24.0 59 59 X D E >>> -D 52 0C 38 -7,-0.2 4,-1.8 -2,-0.2 5,-0.7 -0.535 7.1-147.6 -88.7 137.4 6.8 19.4 26.5 60 60 X S T 345S+ 0 0 0 -9,-1.9 6,-0.2 -2,-0.2 -1,-0.1 0.543 89.7 75.5 -78.7 -8.2 8.2 16.6 28.6 61 61 X R T 345S+ 0 0 63 -10,-0.2 12,-2.2 11,-0.1 -1,-0.2 0.852 120.2 1.8 -69.9 -34.9 8.9 19.0 31.6 62 62 X W T <45S+ 0 0 129 -3,-0.6 13,-2.4 10,-0.2 -2,-0.2 0.664 132.5 41.5-119.9 -31.4 5.2 19.1 32.6 63 63 X W T <5S+ 0 0 27 -4,-1.8 13,-2.1 11,-0.3 15,-0.4 0.808 105.4 21.5-109.4 -33.3 3.1 16.9 30.4 64 64 X c < - 0 0 0 -5,-0.7 2,-0.6 9,-0.3 -1,-0.2 -0.928 65.7-114.6-138.6 160.3 4.5 13.5 29.5 65 65 X N B +e 79 0D 81 13,-2.0 15,-2.4 -2,-0.3 16,-0.3 -0.856 34.4 157.8 -97.7 122.6 7.1 11.0 30.7 66 66 X D - 0 0 36 -2,-0.6 -1,-0.1 -6,-0.2 -6,-0.0 0.291 53.6-122.3-119.9 4.6 10.2 10.3 28.5 67 67 X G S S+ 0 0 66 2,-0.1 -2,-0.1 1,-0.1 0, 0.0 0.555 96.5 74.5 69.3 11.4 12.4 8.9 31.3 68 68 X R + 0 0 123 1,-0.1 -1,-0.1 -8,-0.1 -3,-0.0 0.109 66.2 89.9-140.1 22.4 15.2 11.5 30.8 69 69 X T S > S- 0 0 9 -9,-0.1 3,-1.9 -19,-0.0 -2,-0.1 -0.772 71.3-144.4-120.2 84.6 13.8 14.8 32.2 70 70 X P T 3 S+ 0 0 115 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.176 79.6 9.6 -54.7 134.7 14.8 14.8 35.9 71 71 X G T 3 S+ 0 0 80 1,-0.2 -10,-0.0 0, 0.0 0, 0.0 0.457 97.1 141.8 79.2 2.9 12.3 16.3 38.3 72 72 X S < - 0 0 34 -3,-1.9 2,-0.2 1,-0.1 -1,-0.2 -0.175 44.0-132.3 -74.6 167.0 9.6 16.5 35.6 73 73 X R - 0 0 147 -12,-2.2 -9,-0.3 -3,-0.1 2,-0.1 -0.677 1.6-147.9-113.3 171.2 6.0 15.9 36.0 74 74 X N > + 0 0 52 -2,-0.2 3,-1.2 -11,-0.1 -11,-0.3 -0.618 29.1 161.4-140.9 68.8 3.6 13.8 33.9 75 75 X L T 3 S+ 0 0 49 -13,-2.4 -12,-0.2 1,-0.3 -11,-0.1 0.776 75.8 51.5 -71.2 -29.9 0.3 15.7 34.1 76 76 X d T 3 S- 0 0 17 -13,-2.1 -1,-0.3 2,-0.1 -12,-0.1 0.436 102.5-135.1 -84.0 -2.5 -1.2 14.0 31.0 77 77 X N < + 0 0 130 -3,-1.2 -13,-0.1 -14,-0.2 -2,-0.1 0.826 63.5 107.5 51.8 42.3 -0.3 10.5 32.5 78 78 X I S S- 0 0 43 -15,-0.4 -13,-2.0 12,-0.0 2,-0.2 -0.971 76.0 -97.8-140.2 158.3 1.2 9.0 29.2 79 79 X P B > -e 65 0D 72 0, 0.0 3,-1.7 0, 0.0 4,-0.4 -0.559 35.8-124.0 -71.5 141.5 4.6 8.1 27.7 80 80 X c G > S+ 0 0 2 -15,-2.4 3,-1.7 1,-0.3 -14,-0.1 0.827 109.5 64.8 -58.5 -30.4 5.9 10.9 25.4 81 81 X S G > S+ 0 0 85 -16,-0.3 3,-1.7 1,-0.3 -1,-0.3 0.763 87.5 70.0 -65.8 -25.3 6.2 8.4 22.5 82 82 X A G X S+ 0 0 34 -3,-1.7 3,-0.8 1,-0.3 -1,-0.3 0.756 90.7 62.5 -57.6 -27.3 2.4 8.0 22.6 83 83 X L G < S+ 0 0 3 -3,-1.7 -28,-0.6 -4,-0.4 -1,-0.3 0.443 93.9 62.0 -78.9 -2.6 2.3 11.6 21.2 84 84 X L G < S+ 0 0 43 -3,-1.7 -1,-0.2 -30,-0.2 -2,-0.2 0.412 77.5 118.7-104.7 -0.5 4.1 10.6 18.0 85 85 X S S < S- 0 0 52 -3,-0.8 6,-0.1 -4,-0.2 -3,-0.0 -0.090 73.7-122.7 -59.5 160.9 1.4 8.1 16.7 86 86 X S S S+ 0 0 76 -45,-0.0 2,-0.5 2,-0.0 -1,-0.1 0.767 101.8 77.7 -74.7 -25.4 -0.5 8.5 13.5 87 87 X D S S- 0 0 93 1,-0.1 3,-0.4 -47,-0.0 4,-0.3 -0.757 74.0-158.9 -79.8 122.6 -3.7 8.4 15.6 88 88 X I > + 0 0 7 -2,-0.5 4,-2.7 1,-0.2 3,-0.4 0.476 60.1 106.1 -89.0 0.6 -3.9 11.9 17.1 89 89 X T H > S+ 0 0 46 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.866 80.0 46.0 -48.0 -54.1 -6.1 11.0 20.1 90 90 X A H > S+ 0 0 29 -3,-0.4 4,-2.2 -8,-0.2 -1,-0.2 0.863 114.3 50.0 -63.3 -36.4 -3.5 11.2 22.9 91 91 X S H > S+ 0 0 4 -3,-0.4 4,-2.8 -4,-0.3 -2,-0.2 0.959 112.3 46.0 -63.0 -51.9 -2.2 14.5 21.5 92 92 X V H X S+ 0 0 2 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.926 113.1 50.5 -57.6 -46.8 -5.6 16.0 21.3 93 93 X N H X S+ 0 0 82 -4,-3.0 4,-1.1 -5,-0.2 -1,-0.2 0.909 113.1 45.1 -59.7 -43.5 -6.5 14.8 24.9 94 94 X d H X S+ 0 0 4 -4,-2.2 4,-2.1 -5,-0.2 3,-0.2 0.894 109.1 56.5 -67.8 -38.5 -3.2 16.2 26.3 95 95 X A H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.855 101.8 57.6 -57.9 -38.5 -3.7 19.5 24.4 96 96 X K H X S+ 0 0 44 -4,-1.9 4,-0.7 2,-0.2 -1,-0.2 0.887 107.6 46.0 -61.1 -42.0 -7.1 19.9 26.1 97 97 X K H < S+ 0 0 110 -4,-1.1 3,-0.5 -3,-0.2 -2,-0.2 0.910 113.1 50.3 -68.6 -43.4 -5.6 19.8 29.6 98 98 X I H >< S+ 0 0 10 -4,-2.1 3,-1.6 1,-0.2 5,-0.3 0.910 109.1 50.4 -57.8 -47.3 -2.8 22.2 28.6 99 99 X V H 3< S+ 0 0 6 -4,-2.7 5,-0.4 1,-0.3 3,-0.4 0.675 107.9 55.0 -70.4 -14.8 -5.2 24.8 27.2 100 100 X S T 3< S+ 0 0 44 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.343 80.8 95.6 -94.7 4.6 -7.3 24.6 30.4 101 101 X D S < S- 0 0 110 -3,-1.6 -1,-0.2 3,-0.2 -2,-0.1 0.399 107.3 -91.2 -82.8 1.8 -4.3 25.4 32.6 102 102 X G S S+ 0 0 66 -3,-0.4 -3,-0.1 -4,-0.1 -1,-0.1 0.015 114.6 70.2 117.0 -28.6 -5.0 29.2 32.8 103 103 X N S > S- 0 0 123 -5,-0.3 3,-1.4 1,-0.3 4,-0.1 0.359 79.8-152.8-106.9 6.9 -3.0 30.7 29.9 104 104 X G G > - 0 0 12 -5,-0.4 3,-1.1 1,-0.2 -1,-0.3 -0.268 66.8 -19.1 58.5-141.8 -5.1 29.4 27.0 105 105 X M G > S+ 0 0 0 1,-0.2 3,-2.0 2,-0.1 7,-0.3 0.522 115.3 91.8 -78.6 -4.5 -3.2 28.8 23.7 106 106 X N G < + 0 0 47 -3,-1.4 -1,-0.2 1,-0.3 6,-0.2 0.741 68.2 79.0 -57.5 -23.2 -0.3 31.1 24.8 107 107 X A G < S+ 0 0 62 -3,-1.1 2,-0.7 1,-0.1 -1,-0.3 0.720 83.2 70.6 -57.1 -25.7 1.3 27.9 26.1 108 108 X W S X> S- 0 0 10 -3,-2.0 4,-2.2 1,-0.1 3,-0.7 -0.881 72.5-161.0 -96.8 110.5 2.3 27.2 22.4 109 109 X V H 3> S+ 0 0 76 -2,-0.7 4,-2.3 1,-0.3 5,-0.2 0.850 89.0 53.1 -60.2 -41.7 5.0 29.7 21.5 110 110 X A H 3> S+ 0 0 13 2,-0.2 4,-1.6 1,-0.2 5,-0.3 0.761 109.4 50.1 -66.7 -27.3 4.5 29.3 17.7 111 111 X W H <>>S+ 0 0 11 -3,-0.7 5,-3.4 -6,-0.2 4,-1.9 0.922 111.2 48.4 -73.5 -46.8 0.8 30.0 18.1 112 112 X R H <5S+ 0 0 114 -4,-2.2 -2,-0.2 -7,-0.3 -3,-0.1 0.897 122.0 35.1 -54.7 -43.2 1.5 33.2 20.1 113 113 X N H <5S+ 0 0 118 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.736 133.3 19.5 -89.2 -24.3 4.1 34.4 17.5 114 114 X R H <5S+ 0 0 141 -4,-1.6 -3,-0.2 -5,-0.2 -2,-0.2 0.535 130.5 29.2-128.1 -14.2 2.6 33.2 14.2 115 115 X b T ><5S+ 0 0 0 -4,-1.9 3,-2.5 -5,-0.3 -3,-0.2 0.754 85.6 100.9-116.6 -47.4 -1.1 32.6 14.6 116 116 X K T 3 + 0 0 124 1,-0.2 3,-1.4 -2,-0.1 4,-0.2 -0.528 53.9 169.5 -80.6 79.5 -6.7 35.4 9.8 120 120 X V G > + 0 0 18 -2,-2.0 3,-1.7 1,-0.3 4,-0.2 0.666 62.5 77.0 -69.7 -18.4 -6.7 31.8 11.1 121 121 X Q G > S+ 0 0 141 1,-0.3 3,-1.7 2,-0.2 4,-0.4 0.750 78.5 75.4 -64.4 -22.3 -9.9 30.9 9.1 122 122 X A G X S+ 0 0 34 -3,-1.4 3,-0.7 1,-0.3 -1,-0.3 0.759 84.3 66.8 -54.9 -27.9 -7.7 30.8 6.0 123 123 X W G < S+ 0 0 54 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.631 105.9 38.1 -75.3 -15.2 -6.4 27.4 7.4 124 124 X I G X S+ 0 0 34 -3,-1.7 3,-1.5 -4,-0.2 -1,-0.2 0.312 86.6 130.8-114.2 8.0 -9.7 25.7 6.9 125 125 X R T < S+ 0 0 157 -3,-0.7 3,-0.1 -4,-0.4 -119,-0.1 -0.338 75.6 11.0 -67.4 138.9 -10.7 27.3 3.6 126 126 X G T 3 S+ 0 0 86 1,-0.3 -1,-0.3 -2,-0.1 2,-0.2 0.285 97.6 133.6 80.1 -11.0 -11.9 25.1 0.8 127 127 X a < - 0 0 21 -3,-1.5 2,-1.0 1,-0.1 -1,-0.3 -0.471 60.6-126.7 -79.1 143.5 -12.1 22.1 3.3 128 128 X R 0 0 239 -2,-0.2 -1,-0.1 -3,-0.1 -3,-0.0 -0.776 360.0 360.0 -88.0 100.4 -15.1 19.8 3.4 129 129 X L 0 0 95 -2,-1.0 -119,-0.1 -5,-0.1 -123,-0.0 -0.784 360.0 360.0-124.5 360.0 -16.0 19.9 7.1