==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-MAY-11 3RT5 . COMPND 2 MOLECULE: LYSOZYME C; . SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; . AUTHOR P.SHARMA,A.K.SOLANKI,ASHISH . 129 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6566.0 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 . 28 21.7 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 92 0, 0.0 39,-3.0 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 132.7 9.9 -1.6 -18.9 2 2 X V B -A 39 0A 99 37,-0.2 37,-0.2 38,-0.1 2,-0.1 -0.920 360.0-148.0-100.5 112.8 13.2 -1.6 -20.7 3 3 X F - 0 0 14 35,-2.6 2,-0.2 -2,-0.7 3,-0.0 -0.470 11.7-119.8 -75.7 149.5 14.6 2.0 -20.8 4 4 X G > - 0 0 35 -2,-0.1 4,-2.8 1,-0.1 5,-0.3 -0.553 33.7-109.3 -75.3 154.5 16.7 3.4 -23.5 5 5 X R H > S+ 0 0 89 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.955 119.3 36.4 -51.7 -57.4 20.1 4.6 -22.3 6 6 X a H > S+ 0 0 39 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.809 113.9 58.9 -69.7 -28.9 19.3 8.4 -22.7 7 7 X E H > S+ 0 0 89 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.916 109.6 43.6 -61.3 -45.4 15.7 7.8 -21.5 8 8 X L H X S+ 0 0 0 -4,-2.8 4,-2.9 2,-0.2 5,-0.2 0.894 110.6 54.5 -68.5 -41.3 17.0 6.4 -18.3 9 9 X A H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.921 110.5 47.3 -57.1 -43.8 19.6 9.1 -17.8 10 10 X A H X S+ 0 0 42 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.918 112.1 49.2 -64.9 -43.3 16.9 11.7 -18.2 11 11 X A H X S+ 0 0 13 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.911 112.9 47.4 -63.2 -41.6 14.6 9.9 -15.7 12 12 X M H <>S+ 0 0 1 -4,-2.9 5,-2.2 2,-0.2 6,-0.3 0.919 111.1 50.8 -66.4 -42.8 17.4 9.6 -13.2 13 13 X K H ><5S+ 0 0 79 -4,-2.5 3,-1.6 -5,-0.2 -2,-0.2 0.915 108.3 52.3 -60.6 -41.8 18.4 13.3 -13.6 14 14 X R H 3<5S+ 0 0 185 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.861 106.8 54.1 -62.9 -34.2 14.8 14.4 -13.1 15 15 X H T 3<5S- 0 0 27 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.309 123.7-103.4 -86.5 7.0 14.7 12.4 -9.9 16 16 X G T < 5S+ 0 0 34 -3,-1.6 -3,-0.2 -4,-0.1 -2,-0.1 0.631 83.5 124.3 89.0 17.1 17.8 14.1 -8.5 17 17 X L > < + 0 0 0 -5,-2.2 3,-2.4 2,-0.1 2,-0.3 0.740 37.2 107.6 -82.0 -24.5 20.5 11.4 -9.0 18 18 X D T 3 S- 0 0 58 -6,-0.3 6,-0.2 1,-0.3 3,-0.1 -0.409 106.0 -9.7 -60.0 116.2 22.9 13.6 -11.1 19 19 X N T > S+ 0 0 98 4,-1.5 3,-2.0 -2,-0.3 2,-0.3 0.647 90.7 164.7 64.6 20.1 25.7 14.3 -8.6 20 20 X Y B X S-B 23 0B 49 -3,-2.4 3,-1.8 3,-0.7 -1,-0.2 -0.536 79.3 -5.1 -67.8 126.2 23.8 12.8 -5.7 21 21 X R T 3 S- 0 0 148 -2,-0.3 -1,-0.3 1,-0.3 3,-0.1 0.788 136.4 -59.5 51.5 29.1 26.3 12.2 -2.9 22 22 X G T < S+ 0 0 63 -3,-2.0 2,-0.8 1,-0.2 -1,-0.3 0.492 102.9 133.5 86.1 5.1 28.9 13.3 -5.5 23 23 X Y B < -B 20 0B 44 -3,-1.8 -4,-1.5 -6,-0.1 -3,-0.7 -0.801 51.4-135.3 -95.7 111.1 28.1 10.6 -8.1 24 24 X S >> - 0 0 43 -2,-0.8 3,-1.7 -5,-0.2 4,-0.9 -0.165 27.9-103.7 -58.3 154.3 27.8 12.0 -11.6 25 25 X L H 3> S+ 0 0 2 1,-0.3 4,-2.2 2,-0.2 3,-0.4 0.797 117.6 64.3 -50.7 -38.1 24.9 10.7 -13.7 26 26 X G H 3> S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.808 97.3 57.2 -59.8 -32.4 27.1 8.4 -15.8 27 27 X N H <> S+ 0 0 19 -3,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.896 108.5 45.7 -61.9 -41.3 27.9 6.4 -12.7 28 28 X W H X S+ 0 0 0 -4,-0.9 4,-2.3 -3,-0.4 -2,-0.2 0.885 114.0 47.6 -71.6 -39.8 24.2 5.7 -12.1 29 29 X V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.927 112.7 49.2 -67.7 -43.1 23.5 4.9 -15.8 30 30 X b H X S+ 0 0 1 -4,-2.6 4,-2.1 2,-0.2 5,-0.3 0.934 110.7 50.4 -61.0 -47.1 26.6 2.6 -15.8 31 31 X A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.938 111.5 49.1 -54.2 -47.5 25.4 0.8 -12.6 32 32 X A H X>S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 6,-1.2 0.873 107.2 55.3 -63.3 -39.0 22.0 0.4 -14.1 33 33 X K H X5S+ 0 0 67 -4,-2.4 4,-1.7 4,-0.2 -1,-0.2 0.957 116.1 35.6 -58.2 -50.9 23.4 -1.1 -17.4 34 34 X F H <5S+ 0 0 63 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.748 120.0 48.4 -82.1 -22.5 25.3 -3.8 -15.6 35 35 X E H <5S- 0 0 36 -4,-2.3 -2,-0.2 -5,-0.3 -3,-0.2 0.926 138.5 -5.6 -77.0 -45.7 22.8 -4.5 -12.8 36 36 X S H ><5S- 0 0 10 -4,-2.4 3,-1.5 19,-0.4 -3,-0.2 0.415 82.0-117.0-133.6 -2.1 19.7 -4.8 -15.0 37 37 X N T 3< - 0 0 44 4,-3.0 3,-1.9 -2,-0.4 -1,-0.0 -0.541 26.9-108.7 -91.9 162.1 21.6 -14.1 -4.2 47 47 X T T 3 S+ 0 0 158 1,-0.3 -1,-0.1 -2,-0.2 4,-0.0 0.809 116.8 60.2 -59.3 -30.3 23.4 -17.1 -2.6 48 48 X D T 3 S- 0 0 83 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.440 122.4-102.0 -83.0 2.3 22.1 -16.2 0.8 49 49 X G S < S+ 0 0 24 -3,-1.9 -2,-0.1 1,-0.4 -1,-0.1 0.310 85.1 121.6 97.1 -9.4 18.5 -16.5 -0.3 50 50 X S - 0 0 0 19,-0.1 -4,-3.0 -5,-0.1 -1,-0.4 -0.298 52.9-136.1 -77.7 170.8 17.8 -12.8 -0.7 51 51 X T E -C 45 0C 4 -6,-0.2 9,-2.4 -3,-0.1 2,-0.4 -0.981 0.6-138.1-134.0 144.9 16.7 -11.3 -4.0 52 52 X D E -CD 44 59C 25 -8,-3.1 -8,-1.7 -2,-0.4 2,-0.4 -0.866 25.6-161.1-101.4 136.2 17.7 -8.2 -6.0 53 53 X Y E > -CD 43 58C 25 5,-2.1 5,-1.9 -2,-0.4 3,-0.4 -0.954 32.3 -15.4-126.4 134.2 15.0 -6.2 -7.7 54 54 X G T > 5S- 0 0 0 -12,-2.6 3,-1.9 -2,-0.4 30,-0.2 -0.120 99.0 -27.2 87.8-172.0 14.7 -3.6 -10.4 55 55 X I T 3 5S+ 0 0 2 28,-0.5 -19,-0.4 1,-0.3 -17,-0.3 0.760 141.1 32.4 -57.1 -30.4 16.9 -1.3 -12.5 56 56 X L T 3 5S- 0 0 1 -3,-0.4 -1,-0.3 27,-0.2 -2,-0.2 0.143 106.1-122.1-116.5 19.5 19.5 -1.0 -9.7 57 57 X Q T < 5 - 0 0 11 -3,-1.9 2,-0.3 1,-0.2 -3,-0.2 0.868 34.4-164.1 47.3 53.6 19.1 -4.5 -8.3 58 58 X I E < -D 53 0C 3 -5,-1.9 -5,-2.1 -6,-0.1 2,-0.2 -0.549 17.2-121.8 -76.0 133.4 18.2 -3.4 -4.7 59 59 X N E >>> -D 52 0C 37 -2,-0.3 4,-2.2 -7,-0.2 3,-0.9 -0.543 8.6-147.1 -92.1 137.8 18.6 -6.3 -2.3 60 60 X S T 345S+ 0 0 0 -9,-2.4 13,-0.2 -2,-0.2 6,-0.2 0.585 90.4 81.0 -74.6 -11.7 15.8 -7.7 0.0 61 61 X R T 345S- 0 0 51 -10,-0.2 12,-2.0 11,-0.2 -1,-0.2 0.865 120.4 -5.5 -60.4 -36.3 18.5 -8.5 2.6 62 62 X W T <45S+ 0 0 136 -3,-0.9 13,-2.9 10,-0.2 -2,-0.2 0.680 132.3 44.1-125.5 -33.2 18.4 -4.8 3.8 63 63 X W T <5S+ 0 0 29 -4,-2.2 13,-1.9 11,-0.3 15,-0.4 0.706 103.9 23.2-108.9 -26.0 16.2 -2.5 1.7 64 64 X c < - 0 0 0 -5,-0.6 2,-0.5 9,-0.4 11,-0.1 -0.963 67.7-115.3-142.7 159.8 12.8 -3.9 0.8 65 65 X N B +e 79 0D 82 13,-2.4 15,-2.6 -2,-0.3 16,-0.4 -0.855 34.3 158.2-101.3 126.9 10.4 -6.5 2.0 66 66 X D - 0 0 35 -2,-0.5 -1,-0.1 13,-0.2 8,-0.0 0.313 52.8-122.8-120.5 4.0 9.6 -9.5 -0.2 67 67 X G S S+ 0 0 67 2,-0.1 -2,-0.1 1,-0.1 0, 0.0 0.478 97.3 75.0 71.7 2.2 8.3 -11.8 2.6 68 68 X R + 0 0 114 1,-0.1 -1,-0.1 2,-0.0 -3,-0.0 0.104 65.0 90.6-134.2 23.7 10.8 -14.5 1.8 69 69 X T S > S- 0 0 7 -9,-0.1 3,-1.8 -19,-0.0 -2,-0.1 -0.732 70.4-142.3-122.4 84.1 14.1 -13.2 3.2 70 70 X P T 3 S+ 0 0 110 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.101 79.4 6.0 -53.1 133.5 14.5 -14.4 6.8 71 71 X G T 3 S+ 0 0 83 1,-0.2 2,-0.0 0, 0.0 -10,-0.0 0.564 99.8 136.2 77.0 9.3 16.1 -12.1 9.2 72 72 X S < - 0 0 31 -3,-1.8 2,-0.2 1,-0.1 -10,-0.2 -0.241 47.0-129.7 -83.9 172.6 16.2 -9.3 6.7 73 73 X R - 0 0 144 -12,-2.0 -9,-0.4 -13,-0.2 2,-0.1 -0.727 4.3-147.4-115.3 169.2 15.4 -5.6 7.0 74 74 X N > + 0 0 53 -2,-0.2 3,-1.5 -11,-0.2 -11,-0.3 -0.582 31.1 161.3-132.3 65.9 13.2 -3.3 5.0 75 75 X L T 3 S+ 0 0 70 -13,-2.9 -12,-0.2 1,-0.3 -11,-0.1 0.704 73.7 52.1 -71.2 -20.1 15.1 -0.0 5.4 76 76 X d T 3 S- 0 0 20 -13,-1.9 -1,-0.3 2,-0.2 -12,-0.1 0.520 104.2-131.6 -87.8 -5.0 13.5 1.7 2.4 77 77 X N < + 0 0 137 -3,-1.5 -13,-0.1 1,-0.2 -2,-0.1 0.914 65.1 115.2 58.4 48.5 10.0 0.8 3.8 78 78 X I S S- 0 0 30 -15,-0.4 -13,-2.4 12,-0.0 2,-0.2 -0.987 73.3-105.3-144.1 147.9 8.7 -0.6 0.5 79 79 X P B > -e 65 0D 69 0, 0.0 3,-1.7 0, 0.0 4,-0.4 -0.590 35.6-124.7 -67.6 139.5 7.5 -3.9 -0.9 80 80 X c G > S+ 0 0 1 -15,-2.6 3,-1.8 1,-0.3 -14,-0.1 0.818 108.4 68.7 -57.9 -30.3 10.3 -5.2 -3.2 81 81 X S G > S+ 0 0 82 -16,-0.4 3,-2.1 1,-0.3 -1,-0.3 0.800 86.4 66.8 -58.5 -28.6 7.7 -5.4 -6.0 82 82 X A G X S+ 0 0 31 -3,-1.7 3,-1.0 1,-0.3 9,-0.3 0.730 90.6 65.6 -64.4 -19.2 7.5 -1.6 -6.1 83 83 X L G < S+ 0 0 2 -3,-1.8 -28,-0.5 -4,-0.4 -1,-0.3 0.427 93.9 59.5 -82.2 -0.7 11.1 -1.7 -7.3 84 84 X L G < S+ 0 0 44 -3,-2.1 -1,-0.2 -30,-0.2 -2,-0.2 0.375 79.5 122.8-106.5 1.8 9.9 -3.4 -10.5 85 85 X S S < S- 0 0 55 -3,-1.0 6,-0.1 2,-0.2 -3,-0.0 -0.246 71.4-126.5 -67.3 150.2 7.6 -0.6 -11.6 86 86 X S S S+ 0 0 74 1,-0.1 2,-0.7 2,-0.1 -1,-0.1 0.732 102.2 76.2 -65.4 -22.1 7.9 1.2 -14.9 87 87 X D S > S- 0 0 89 1,-0.1 3,-0.6 -5,-0.1 4,-0.3 -0.841 74.7-158.7 -91.1 113.7 8.0 4.4 -12.8 88 88 X I T 3> + 0 0 5 -2,-0.7 4,-2.8 1,-0.2 5,-0.2 0.380 62.1 106.0 -80.9 7.4 11.5 4.5 -11.2 89 89 X T H 3> S+ 0 0 48 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.914 80.6 46.6 -52.0 -50.8 10.6 6.7 -8.3 90 90 X A H <> S+ 0 0 25 -3,-0.6 4,-2.1 -8,-0.3 -1,-0.2 0.916 113.6 48.9 -61.6 -42.3 10.7 4.0 -5.7 91 91 X S H > S+ 0 0 5 -4,-0.3 4,-2.8 -9,-0.3 -1,-0.2 0.910 113.7 46.3 -64.5 -42.5 14.1 2.6 -7.0 92 92 X V H X S+ 0 0 1 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.948 111.2 50.3 -66.0 -47.7 15.6 6.1 -7.0 93 93 X N H X S+ 0 0 89 -4,-2.9 4,-1.2 -5,-0.2 -1,-0.2 0.906 114.8 45.1 -57.9 -41.2 14.4 7.1 -3.6 94 94 X d H X S+ 0 0 4 -4,-2.1 4,-2.3 -5,-0.2 3,-0.4 0.923 108.7 55.7 -70.5 -42.8 15.8 3.8 -2.2 95 95 X A H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.847 102.4 58.3 -55.1 -36.0 19.1 4.2 -4.0 96 96 X K H X S+ 0 0 47 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.886 108.4 44.9 -62.4 -39.6 19.5 7.6 -2.4 97 97 X K H < S+ 0 0 99 -4,-1.2 3,-0.4 -3,-0.4 -2,-0.2 0.905 113.8 49.9 -68.8 -41.7 19.3 5.9 1.0 98 98 X I H >< S+ 0 0 6 -4,-2.3 3,-1.7 1,-0.2 5,-0.3 0.941 110.6 48.1 -61.8 -47.9 21.7 3.1 0.0 99 99 X V H 3< S+ 0 0 5 -4,-2.7 5,-0.4 1,-0.3 3,-0.3 0.651 109.2 55.5 -73.1 -13.7 24.3 5.4 -1.4 100 100 X S T 3< S+ 0 0 49 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.366 82.2 92.5 -92.8 2.6 24.2 7.6 1.7 101 101 X D S < S- 0 0 75 -3,-1.7 -1,-0.2 3,-0.2 -2,-0.1 0.466 108.4 -86.6 -85.7 0.7 24.9 4.6 4.1 102 102 X G S S+ 0 0 64 -3,-0.3 -3,-0.1 -4,-0.1 -1,-0.1 -0.042 115.9 66.3 129.0 -34.6 28.7 5.0 4.3 103 103 X N S > S- 0 0 112 -5,-0.3 3,-1.8 1,-0.3 4,-0.1 0.294 81.8-149.9-106.9 11.3 30.2 3.1 1.4 104 104 X G G > - 0 0 10 -5,-0.4 3,-1.1 1,-0.3 -1,-0.3 -0.252 68.8 -18.5 57.9-139.0 28.8 5.2 -1.5 105 105 X M G > S+ 0 0 0 1,-0.3 3,-2.2 2,-0.1 7,-0.3 0.520 115.6 92.3 -81.0 -2.9 28.2 3.3 -4.7 106 106 X N G < + 0 0 53 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.688 68.1 79.9 -61.0 -17.6 30.4 0.5 -3.6 107 107 X A G < S+ 0 0 47 -3,-1.1 2,-0.9 1,-0.1 -1,-0.3 0.824 83.2 68.4 -54.1 -33.4 27.2 -0.9 -2.3 108 108 X W S X> S- 0 0 11 -3,-2.2 4,-2.2 1,-0.2 3,-0.5 -0.804 73.5-163.6 -92.4 105.1 26.6 -2.0 -5.9 109 109 X V H 3> S+ 0 0 78 -2,-0.9 4,-3.0 1,-0.3 5,-0.2 0.885 89.5 53.9 -57.3 -39.7 29.2 -4.7 -6.5 110 110 X A H 3> S+ 0 0 18 1,-0.2 4,-1.9 2,-0.2 5,-0.4 0.839 106.9 51.9 -66.9 -33.4 28.8 -4.3 -10.3 111 111 X W H <>>S+ 0 0 12 -3,-0.5 5,-3.0 -6,-0.2 4,-2.3 0.946 112.2 45.6 -63.6 -47.9 29.4 -0.6 -10.1 112 112 X R H <5S+ 0 0 111 -4,-2.2 -2,-0.2 -7,-0.3 -1,-0.2 0.942 120.7 39.7 -60.3 -44.6 32.7 -1.2 -8.1 113 113 X N H <5S+ 0 0 102 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.730 133.1 17.7 -78.2 -23.1 33.7 -4.0 -10.5 114 114 X R H <5S+ 0 0 139 -4,-1.9 -3,-0.2 -5,-0.2 -2,-0.2 0.622 131.3 28.0-127.6 -17.2 32.7 -2.5 -13.8 115 115 X b T ><5S+ 0 0 0 -4,-2.3 3,-2.4 -5,-0.4 5,-0.2 0.736 84.6 102.1-116.8 -42.3 32.1 1.3 -13.5 116 116 X K T 3 + 0 0 99 1,-0.2 3,-1.7 -2,-0.1 4,-0.2 -0.503 55.0 167.4 -78.0 74.3 35.0 6.9 -18.3 120 120 X V G > + 0 0 14 -2,-2.2 3,-1.9 1,-0.3 4,-0.3 0.697 61.0 79.5 -70.3 -19.1 31.4 6.8 -17.0 121 121 X Q G > S+ 0 0 90 1,-0.3 3,-1.8 -3,-0.2 4,-0.4 0.796 79.2 71.4 -51.8 -30.6 30.7 10.0 -18.9 122 122 X A G X S+ 0 0 39 -3,-1.7 3,-0.8 1,-0.3 -1,-0.3 0.771 84.9 68.1 -60.8 -25.5 30.4 7.9 -22.0 123 123 X W G < S+ 0 0 57 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.697 108.5 34.5 -70.4 -17.5 27.1 6.5 -20.6 124 124 X I G X S+ 0 0 29 -3,-1.8 3,-1.8 -4,-0.3 -1,-0.2 0.274 86.7 134.2-117.1 9.4 25.4 9.9 -21.0 125 125 X R T < S+ 0 0 125 -3,-0.8 3,-0.1 -4,-0.4 -119,-0.1 -0.377 76.7 10.1 -62.5 130.4 27.2 10.9 -24.2 126 126 X G T 3 S+ 0 0 80 1,-0.3 2,-0.3 -2,-0.1 -1,-0.3 0.393 95.5 134.9 83.1 -3.2 24.8 12.3 -26.8 127 127 X a < - 0 0 19 -3,-1.8 2,-0.9 1,-0.1 -1,-0.3 -0.613 59.9-127.0 -83.1 136.4 21.9 12.4 -24.4 128 128 X R 0 0 238 -2,-0.3 -1,-0.1 -3,-0.1 -118,-0.0 -0.749 360.0 360.0 -75.7 108.1 19.6 15.5 -24.3 129 129 X L 0 0 94 -2,-0.9 -119,-0.1 -5,-0.0 -123,-0.0 -0.730 360.0 360.0-126.0 360.0 19.8 16.2 -20.6