==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-DEC-00 1HP5 . COMPND 2 MOLECULE: BETA-N-ACETYLHEXOSAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES PLICATUS; . AUTHOR B.L.MARK . 499 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17969.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 329 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 4.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 35 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 123 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 1 1 1 1 1 1 1 0 2 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 3 1 3 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 PARALLEL BRIDGES PER LADDER . 1 0 1 1 2 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 . 1 0 0 0 0 1 0 1 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 8 A D 0 0 131 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 38.0 34.7 53.2 4.9 2 9 A R + 0 0 65 1,-0.2 497,-0.0 2,-0.1 0, 0.0 0.888 360.0 44.9 -62.9 -41.0 31.0 53.6 5.4 3 10 A K S S+ 0 0 107 1,-0.3 117,-1.5 116,-0.1 -1,-0.2 0.759 125.0 34.3 -75.0 -26.4 30.4 54.8 1.9 4 11 A A S S- 0 0 44 115,-0.2 -1,-0.3 114,-0.1 -2,-0.1 -0.641 84.2-159.6-130.9 75.1 32.7 52.1 0.5 5 12 A P - 0 0 37 0, 0.0 -3,-0.1 0, 0.0 4,-0.1 -0.211 23.3-127.1 -54.5 141.0 32.2 48.9 2.6 6 13 A V S S+ 0 0 118 -5,-0.1 -4,-0.0 2,-0.1 0, 0.0 0.846 93.4 28.0 -59.4 -33.4 35.1 46.5 2.4 7 14 A R S S- 0 0 199 1,-0.1 -1,-0.1 125,-0.0 125,-0.0 -0.906 97.0 -83.2-130.9 158.9 32.5 43.8 1.6 8 15 A P - 0 0 43 0, 0.0 109,-0.1 0, 0.0 125,-0.1 -0.089 47.8-101.1 -57.2 152.5 29.0 43.5 -0.0 9 16 A T - 0 0 18 107,-0.8 125,-0.5 123,-0.3 106,-0.0 -0.523 49.7 -89.9 -76.9 140.8 25.8 44.2 1.9 10 17 A P > - 0 0 45 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 -0.170 30.1-125.5 -51.2 139.8 23.9 41.1 3.0 11 18 A L T 3 S+ 0 0 3 1,-0.3 11,-0.1 124,-0.2 -2,-0.1 0.767 111.8 47.8 -58.9 -27.9 21.3 39.8 0.5 12 19 A D T 3 S+ 0 0 83 1,-0.1 2,-2.2 9,-0.1 -1,-0.3 0.566 84.9 98.4 -90.6 -10.5 18.6 40.0 3.1 13 20 A R < + 0 0 88 -3,-1.2 2,-0.3 4,-0.1 -1,-0.1 -0.446 59.4 109.6 -79.9 69.2 19.5 43.5 4.2 14 21 A V - 0 0 0 -2,-2.2 462,-0.1 4,-0.0 461,-0.1 -0.966 65.9-102.4-140.5 156.6 16.9 45.4 2.2 15 22 A I S S+ 0 0 0 -2,-0.3 2,-0.2 2,-0.1 440,-0.1 -0.995 106.7 40.6-128.0 125.7 13.8 47.4 3.0 16 23 A P S S- 0 0 0 0, 0.0 439,-0.1 0, 0.0 442,-0.1 0.510 106.7-116.2 -63.2 157.5 11.1 46.3 2.5 17 24 A A - 0 0 7 -2,-0.2 -2,-0.1 1,-0.1 449,-0.1 -0.509 36.9-114.3 -65.3 128.2 12.2 42.9 3.9 18 25 A P - 0 0 7 0, 0.0 3,-0.2 0, 0.0 122,-0.1 -0.336 14.3-121.8 -65.9 151.4 11.9 40.5 0.9 19 26 A A S S+ 0 0 35 1,-0.2 2,-0.3 122,-0.1 121,-0.2 0.843 97.7 13.1 -60.6 -33.8 9.4 37.8 1.1 20 27 A S E -A 139 0A 59 119,-1.1 119,-1.9 2,-0.0 2,-0.4 -0.958 65.3-175.4-150.0 126.6 12.1 35.2 0.6 21 28 A V E +A 138 0A 44 -2,-0.3 117,-0.2 117,-0.2 -9,-0.1 -0.986 4.9 175.3-126.4 125.2 15.9 35.5 0.8 22 29 A D E -A 137 0A 104 115,-3.0 115,-2.4 -2,-0.4 -2,-0.0 -0.750 14.7-167.5-131.0 84.7 18.3 32.6 -0.1 23 30 A P E +A 136 0A 85 0, 0.0 113,-0.3 0, 0.0 2,-0.2 -0.259 24.1 127.5 -69.4 157.9 21.9 33.7 -0.0 24 31 A G + 0 0 41 111,-1.9 67,-0.1 1,-0.2 -2,-0.1 -0.855 39.0 26.2 164.5 161.1 24.7 31.6 -1.4 25 32 A G S S- 0 0 82 -2,-0.2 110,-0.4 110,-0.1 -1,-0.2 0.040 94.3 -39.5 60.7-173.2 27.7 31.4 -3.7 26 33 A A - 0 0 51 1,-0.1 110,-0.2 108,-0.1 -2,-0.0 -0.421 64.9-107.9 -83.2 160.8 29.9 34.4 -4.8 27 34 A P - 0 0 41 0, 0.0 2,-0.3 0, 0.0 107,-0.2 -0.245 28.4-108.5 -81.4 172.5 28.4 37.8 -5.6 28 35 A Y E -G 133 0B 17 105,-2.1 105,-2.2 66,-0.1 2,-0.5 -0.750 28.1-151.4 -97.9 151.8 28.2 39.4 -9.0 29 36 A R E -G 132 0B 131 -2,-0.3 2,-0.4 103,-0.2 103,-0.2 -0.980 7.9-139.7-129.0 119.7 30.5 42.3 -9.8 30 37 A I E -G 131 0B 2 101,-2.6 101,-0.5 -2,-0.5 2,-0.3 -0.649 29.1-176.3 -77.8 127.3 29.5 45.0 -12.2 31 38 A T > - 0 0 70 -2,-0.4 3,-2.7 99,-0.1 41,-0.1 -0.774 43.4 -88.0-120.8 168.2 32.5 46.0 -14.3 32 39 A R T 3 S+ 0 0 193 1,-0.3 30,-0.6 -2,-0.3 31,-0.5 0.748 124.7 50.1 -44.9 -32.4 33.1 48.6 -17.0 33 40 A G T 3 S+ 0 0 41 28,-0.1 -1,-0.3 29,-0.1 39,-0.1 0.445 77.5 132.1 -92.0 2.0 31.8 46.3 -19.8 34 41 A T < - 0 0 7 -3,-2.7 2,-0.3 37,-0.1 29,-0.3 -0.302 40.4-156.9 -60.2 128.4 28.6 45.2 -18.1 35 42 A H - 0 0 75 28,-0.2 38,-2.0 35,-0.1 2,-0.7 -0.760 13.7-133.0-103.8 151.3 25.5 45.3 -20.4 36 43 A I E -bc 65 73A 0 28,-3.1 30,-2.0 -2,-0.3 2,-0.5 -0.914 24.5-160.1-106.8 107.7 21.9 45.6 -19.3 37 44 A R E +bc 66 74A 45 36,-2.8 38,-3.1 -2,-0.7 2,-0.3 -0.793 16.8 169.2 -94.1 125.0 19.9 43.1 -21.3 38 45 A V - 0 0 0 28,-2.4 38,-0.1 -2,-0.5 7,-0.1 -0.779 39.4 -88.7-126.3 169.9 16.2 43.6 -21.6 39 46 A D - 0 0 33 36,-0.5 2,-1.9 -2,-0.3 6,-0.1 -0.312 50.7 -96.8 -72.9 165.2 13.4 42.1 -23.6 40 47 A D S S+ 0 0 126 27,-0.2 2,-0.3 4,-0.1 -1,-0.1 -0.453 89.4 102.7 -84.8 66.6 12.6 43.6 -27.0 41 48 A S S > S- 0 0 31 -2,-1.9 4,-2.6 1,-0.1 5,-0.2 -0.991 77.7-120.8-146.1 148.9 9.7 45.8 -25.7 42 49 A R H > S+ 0 0 191 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.897 114.7 49.5 -55.4 -44.1 9.3 49.5 -24.9 43 50 A E H > S+ 0 0 79 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.903 110.8 49.6 -64.4 -41.6 8.3 48.7 -21.3 44 51 A A H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.933 112.6 46.7 -63.6 -46.2 11.3 46.4 -20.8 45 52 A R H X S+ 0 0 82 -4,-2.6 4,-3.2 1,-0.2 5,-0.3 0.848 105.3 62.1 -64.2 -34.0 13.7 48.9 -22.2 46 53 A R H X S+ 0 0 154 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.939 106.8 43.1 -57.2 -48.6 12.1 51.6 -20.1 47 54 A V H X S+ 0 0 5 -4,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.900 113.4 53.7 -64.7 -39.6 13.1 49.8 -16.9 48 55 A G H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.924 110.2 45.4 -60.8 -45.6 16.5 49.1 -18.3 49 56 A D H X S+ 0 0 71 -4,-3.2 4,-2.9 2,-0.2 -1,-0.2 0.895 110.8 54.5 -64.4 -40.4 17.1 52.8 -19.1 50 57 A Y H X S+ 0 0 19 -4,-2.3 4,-1.4 -5,-0.3 -2,-0.2 0.943 112.2 43.5 -57.4 -49.5 15.8 53.7 -15.6 51 58 A L H >X S+ 0 0 2 -4,-2.6 4,-1.8 1,-0.2 3,-0.5 0.938 111.6 53.7 -61.9 -47.8 18.3 51.3 -14.0 52 59 A A H 3X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 3,-0.3 0.918 107.1 52.6 -53.3 -45.2 21.1 52.5 -16.4 53 60 A D H 3< S+ 0 0 100 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.817 107.3 51.8 -62.2 -32.5 20.4 56.1 -15.2 54 61 A L H << S+ 0 0 44 -4,-1.4 4,-0.4 -3,-0.5 -1,-0.2 0.833 118.6 35.7 -73.3 -32.2 20.7 55.1 -11.6 55 62 A L H X S+ 0 0 2 -4,-1.8 4,-2.4 -3,-0.3 5,-0.5 0.793 97.9 74.9 -94.0 -31.4 24.1 53.4 -12.0 56 63 A R H X S+ 0 0 79 -4,-2.7 4,-2.7 -5,-0.2 5,-0.2 0.886 93.2 53.6 -51.8 -47.1 26.0 55.5 -14.7 57 64 A P H 4 S+ 0 0 56 0, 0.0 -1,-0.2 0, 0.0 67,-0.1 0.958 117.9 32.3 -54.7 -57.0 26.8 58.4 -12.4 58 65 A A H 4 S+ 0 0 0 63,-0.4 69,-3.2 -4,-0.4 -2,-0.2 0.799 126.5 40.9 -73.7 -30.9 28.5 56.5 -9.6 59 66 A T H < S- 0 0 8 -4,-2.4 -3,-0.2 67,-0.2 -1,-0.2 0.849 88.1-145.8 -85.3 -35.5 30.0 53.7 -11.7 60 67 A G < + 0 0 53 -4,-2.7 2,-0.2 -5,-0.5 -4,-0.1 0.686 52.9 139.4 76.0 17.3 31.1 55.9 -14.6 61 68 A Y - 0 0 53 -6,-0.3 -1,-0.3 -5,-0.2 -2,-0.1 -0.625 62.9-129.3 -94.7 155.7 30.2 52.9 -16.8 62 69 A R - 0 0 179 -30,-0.6 -1,-0.1 -2,-0.2 -6,-0.1 0.930 32.4-174.7 -65.9 -47.1 28.5 53.0 -20.2 63 70 A L - 0 0 0 -31,-0.5 -28,-0.2 -29,-0.3 -7,-0.1 0.940 13.2-157.3 48.4 60.5 25.9 50.4 -19.2 64 71 A P - 0 0 14 0, 0.0 -28,-3.1 0, 0.0 2,-0.6 -0.341 6.5-138.9 -66.8 148.3 24.2 50.1 -22.6 65 72 A V E +b 36 0A 22 -30,-0.2 2,-0.3 -28,-0.1 -28,-0.2 -0.946 35.2 158.5-111.7 116.1 20.7 48.8 -22.6 66 73 A T E -b 37 0A 30 -30,-2.0 -28,-2.4 -2,-0.6 5,-0.1 -0.919 47.5-132.8-137.0 164.0 20.0 46.3 -25.4 67 74 A A S S+ 0 0 18 -2,-0.3 2,-0.3 -30,-0.2 -27,-0.2 -0.019 86.1 61.8-102.7 26.6 17.6 43.5 -26.4 68 75 A H S S+ 0 0 130 -29,-0.1 3,-0.2 -28,-0.0 -2,-0.1 -0.993 78.9 31.7-150.1 155.7 20.3 41.1 -27.6 69 76 A G S S- 0 0 43 -2,-0.3 2,-0.4 1,-0.1 -3,-0.0 -0.299 91.5 -70.4 90.5-179.8 23.3 39.3 -26.2 70 77 A H - 0 0 191 -2,-0.1 -1,-0.1 4,-0.0 -35,-0.1 -0.532 56.7-162.8-112.9 65.3 23.8 37.9 -22.6 71 78 A G - 0 0 17 -2,-0.4 -35,-0.1 -3,-0.2 -37,-0.1 0.020 27.9-121.0 -46.5 150.0 24.2 41.1 -20.6 72 79 A G S S+ 0 0 17 -37,-0.3 24,-3.1 1,-0.2 2,-0.5 0.709 108.7 46.1 -66.2 -21.7 25.7 40.9 -17.1 73 80 A I E S-cd 36 96A 1 -38,-2.0 -36,-2.8 22,-0.2 2,-0.5 -0.976 80.3-170.7-124.3 114.2 22.5 42.4 -15.8 74 81 A R E -cd 37 97A 53 22,-3.3 24,-3.3 -2,-0.5 2,-0.6 -0.920 13.0-171.9-113.2 129.2 19.4 40.8 -17.3 75 82 A L E + d 0 98A 0 -38,-3.1 -36,-0.5 -2,-0.5 2,-0.4 -0.971 20.6 176.5-116.7 113.7 15.8 42.0 -16.9 76 83 A R E - d 0 99A 86 22,-2.7 24,-1.8 -2,-0.6 2,-0.5 -0.969 27.6-145.4-130.3 136.2 13.3 39.6 -18.2 77 84 A L E + d 0 100A 39 -2,-0.4 2,-0.3 22,-0.2 24,-0.2 -0.809 42.2 139.2 -92.5 128.7 9.5 39.3 -18.4 78 85 A A - 0 0 31 22,-2.2 -2,-0.0 -2,-0.5 24,-0.0 -0.978 55.0 -78.1-162.3 162.7 8.3 35.8 -18.1 79 86 A G + 0 0 61 -2,-0.3 21,-0.0 2,-0.1 0, 0.0 -0.220 65.8 122.0 -63.0 159.5 5.6 33.7 -16.5 80 87 A G S > S- 0 0 24 7,-0.0 2,-1.5 21,-0.0 3,-0.5 -0.886 72.4 -74.0 161.3 169.4 6.0 32.9 -12.8 81 88 A P T 3 S+ 0 0 104 0, 0.0 6,-0.1 0, 0.0 -2,-0.1 -0.409 93.0 101.8 -86.5 59.8 4.4 33.1 -9.3 82 89 A Y T >> - 0 0 9 -2,-1.5 4,-2.8 1,-0.2 3,-0.6 0.412 66.2-151.1-123.2 0.5 5.2 36.8 -8.9 83 90 A G T <4 - 0 0 43 -3,-0.5 18,-0.5 1,-0.2 19,-0.3 -0.069 54.1 -45.3 58.2-163.6 1.9 38.5 -9.6 84 91 A D T 34 S+ 0 0 96 1,-0.2 21,-0.3 17,-0.1 -1,-0.2 0.606 141.3 25.7 -77.2 -11.9 1.8 42.0 -11.1 85 92 A E T <4 S+ 0 0 30 -3,-0.6 -2,-0.2 19,-0.1 -1,-0.2 0.538 98.4 93.0-129.2 -12.0 4.4 43.4 -8.7 86 93 A G < + 0 0 0 -4,-2.8 15,-0.4 56,-0.1 16,-0.4 -0.205 43.9 173.4 -80.8 176.3 6.7 40.6 -7.6 87 94 A Y E -E 140 0A 0 53,-2.1 53,-2.8 13,-0.2 2,-0.4 -0.968 27.9-121.2-168.5 170.9 10.0 39.4 -9.1 88 95 A R E -EF 139 99A 58 11,-2.6 11,-2.7 -2,-0.3 2,-0.5 -0.979 19.5-160.5-125.9 138.6 12.9 37.1 -8.6 89 96 A L E -EF 138 98A 0 49,-2.6 49,-1.8 -2,-0.4 2,-0.5 -0.968 6.1-171.1-124.9 116.3 16.5 38.4 -8.3 90 97 A D E -EF 137 97A 44 7,-2.9 7,-2.5 -2,-0.5 2,-0.4 -0.914 6.1-173.4-108.2 129.3 19.3 35.9 -8.9 91 98 A S E +EF 136 96A 11 45,-3.0 45,-2.8 -2,-0.5 5,-0.2 -0.983 22.5 116.1-129.6 132.3 22.9 37.0 -8.2 92 99 A G E > S- F 0 95A 14 3,-1.3 3,-3.1 -2,-0.4 -63,-0.2 -0.967 76.4 -73.0-173.3 173.8 26.2 35.3 -8.9 93 100 A P T 3 S+ 0 0 95 0, 0.0 -64,-0.2 0, 0.0 3,-0.1 0.767 125.3 65.3 -52.8 -24.9 29.4 35.5 -10.9 94 101 A A T 3 S- 0 0 108 1,-0.3 2,-0.2 -66,-0.1 -66,-0.1 0.557 119.8 -96.2 -75.7 -7.7 27.4 34.6 -14.0 95 102 A G E < - F 0 92A 9 -3,-3.1 -3,-1.3 -68,-0.1 2,-0.5 -0.682 40.7 -66.4 123.4-177.9 25.5 37.9 -13.6 96 103 A V E -dF 73 91A 1 -24,-3.1 -22,-3.3 -2,-0.2 2,-0.4 -0.961 41.3-172.1-117.1 129.1 22.4 39.3 -12.1 97 104 A T E -dF 74 90A 41 -7,-2.5 -7,-2.9 -2,-0.5 2,-0.6 -0.980 7.7-166.6-124.4 129.6 18.9 38.4 -13.4 98 105 A I E -dF 75 89A 0 -24,-3.3 -22,-2.7 -2,-0.4 2,-0.4 -0.967 13.1-172.8-114.8 119.4 15.7 40.0 -12.4 99 106 A T E +dF 76 88A 2 -11,-2.7 -11,-2.6 -2,-0.6 2,-0.3 -0.920 14.7 147.9-115.9 139.8 12.6 38.1 -13.5 100 107 A A E -d 77 0A 0 -24,-1.8 -22,-2.2 -2,-0.4 -13,-0.2 -0.969 51.1-119.6-159.9 165.0 9.0 39.2 -13.2 101 108 A R S S+ 0 0 120 -18,-0.5 2,-0.3 -15,-0.4 -17,-0.1 0.758 96.1 22.0 -82.3 -27.6 5.7 38.9 -15.0 102 109 A K S >> S- 0 0 106 -16,-0.4 4,-1.6 -19,-0.3 3,-1.3 -0.942 83.7-103.7-140.4 161.5 5.4 42.7 -15.6 103 110 A A H 3> S+ 0 0 7 -2,-0.3 4,-3.2 1,-0.3 5,-0.2 0.873 117.7 60.9 -49.6 -44.0 7.5 45.8 -15.8 104 111 A A H 3> S+ 0 0 18 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.862 104.3 51.4 -53.7 -36.4 6.4 46.9 -12.3 105 112 A G H <> S+ 0 0 0 -3,-1.3 4,-2.4 -21,-0.3 -1,-0.2 0.928 109.9 46.6 -67.4 -45.7 8.0 43.7 -11.0 106 113 A L H X S+ 0 0 0 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.930 111.5 53.8 -61.1 -42.8 11.2 44.4 -12.8 107 114 A F H X S+ 0 0 4 -4,-3.2 4,-1.7 1,-0.2 -2,-0.2 0.916 109.0 47.5 -57.8 -45.7 11.1 48.0 -11.4 108 115 A H H X S+ 0 0 2 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.894 108.4 55.4 -64.3 -38.0 10.7 46.7 -7.9 109 116 A G H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 3,-0.2 0.895 105.1 53.7 -61.0 -38.3 13.5 44.3 -8.5 110 117 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.898 102.4 56.8 -62.4 -40.1 15.7 47.3 -9.4 111 118 A Q H X S+ 0 0 0 -4,-1.7 4,-0.5 1,-0.2 -1,-0.2 0.836 109.6 46.7 -61.6 -31.5 14.8 49.0 -6.1 112 119 A T H >X S+ 0 0 0 -4,-1.4 4,-1.5 -3,-0.2 3,-1.1 0.923 108.9 55.1 -74.2 -43.5 16.2 46.0 -4.3 113 120 A L H 3X S+ 0 0 2 -4,-2.5 4,-1.7 1,-0.3 3,-0.3 0.886 101.6 56.7 -56.7 -42.5 19.3 45.9 -6.5 114 121 A R H 3< S+ 0 0 22 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.752 108.9 47.8 -64.6 -21.0 20.2 49.5 -5.7 115 122 A Q H << S+ 0 0 11 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.746 106.0 57.2 -88.3 -25.2 20.2 48.6 -2.0 116 123 A L H < S+ 0 0 0 -4,-1.5 -107,-0.8 -3,-0.3 18,-0.3 0.822 97.9 76.9 -72.0 -30.4 22.3 45.5 -2.7 117 124 A L S < S- 0 0 0 -4,-1.7 14,-0.1 -5,-0.2 16,-0.1 -0.336 98.5 -90.1 -74.8 161.9 24.9 47.8 -4.2 118 125 A P > - 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