==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-APR-03 1OGB . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR G.VAAJE-KOLSTAD,D.R.HOUSTON,F.V.RAO,M.G.PETER,B.SYNSTAD, . 995 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38058.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 640 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 100 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 68 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 115 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 225 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.4 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 4 6 2 4 0 4 0 3 1 2 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 2 4 8 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 PARALLEL BRIDGES PER LADDER . 6 2 3 5 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 4 0 0 0 2 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 2 A S 0 0 174 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 12.7 33.5 65.3 116.0 2 3 A T - 0 0 130 1,-0.1 2,-0.0 0, 0.0 0, 0.0 -0.418 360.0-101.3 -59.0 135.1 29.9 64.8 114.9 3 4 A R - 0 0 88 1,-0.1 2,-0.2 -2,-0.1 -1,-0.1 -0.354 37.2-116.1 -62.2 138.1 28.8 61.4 116.3 4 5 A K - 0 0 43 414,-0.1 394,-0.3 1,-0.1 2,-0.1 -0.536 30.0-112.7 -75.0 139.1 28.9 58.7 113.6 5 6 A A E -a 398 0A 2 392,-2.9 394,-2.7 -2,-0.2 2,-0.5 -0.465 24.2-164.2 -69.5 142.5 25.5 57.2 112.8 6 7 A V E -a 399 0A 0 392,-0.2 38,-2.8 -2,-0.1 39,-2.1 -0.928 14.3-175.4-128.4 102.3 25.1 53.5 113.8 7 8 A I E -ab 400 45A 1 392,-2.6 394,-2.6 -2,-0.5 2,-0.5 -0.881 3.3-175.8-110.2 105.8 22.1 52.3 111.9 8 9 A G E -ab 401 46A 0 37,-2.5 39,-2.4 -2,-0.7 2,-0.2 -0.878 19.9-136.4-105.9 129.8 20.8 48.8 112.5 9 10 A Y E - b 0 47A 2 392,-2.5 395,-3.2 -2,-0.5 2,-0.5 -0.571 10.6-158.0 -74.3 144.4 18.0 47.2 110.7 10 11 A Y E - b 0 48A 4 37,-2.4 39,-2.5 -2,-0.2 2,-0.5 -0.980 16.6-170.7-121.0 107.7 15.6 45.2 112.9 11 12 A F E + b 0 49A 71 -2,-0.5 39,-0.2 37,-0.2 394,-0.1 -0.900 12.6 169.5-108.0 130.5 13.8 42.7 110.6 12 13 A I - 0 0 4 37,-1.8 5,-0.1 -2,-0.5 -2,-0.1 -0.972 27.6-132.0-139.6 120.5 10.9 40.7 111.8 13 14 A P >> - 0 0 36 0, 0.0 4,-1.9 0, 0.0 3,-1.2 -0.352 27.4-108.5 -71.4 155.0 8.8 38.6 109.4 14 15 A T H 3> S+ 0 0 27 1,-0.3 4,-2.7 2,-0.2 52,-0.3 0.864 117.2 55.6 -48.7 -44.8 5.0 38.9 109.5 15 16 A N H 3> S+ 0 0 93 1,-0.2 4,-0.8 2,-0.2 -1,-0.3 0.810 108.5 49.9 -62.9 -28.8 4.5 35.4 111.0 16 17 A Q H <4 S+ 0 0 22 -3,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.866 109.3 49.6 -77.7 -34.9 6.8 36.4 113.9 17 18 A I H >< S+ 0 0 5 -4,-1.9 3,-1.3 1,-0.2 -2,-0.2 0.918 110.8 52.6 -66.5 -41.0 4.9 39.7 114.5 18 19 A N H 3< S+ 0 0 46 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.744 120.6 31.3 -68.3 -19.8 1.7 37.6 114.5 19 20 A N T 3< S+ 0 0 98 -4,-0.8 -1,-0.3 -3,-0.2 -2,-0.2 -0.039 89.2 169.9-124.2 29.2 3.0 35.2 117.1 20 21 A Y < + 0 0 16 -3,-1.3 2,-0.3 2,-0.1 -3,-0.1 -0.105 3.4 153.5 -53.6 131.8 5.2 37.6 118.9 21 22 A T - 0 0 35 -5,-0.1 3,-0.2 3,-0.1 -2,-0.1 -0.978 38.2-153.4-153.2 150.8 6.7 36.5 122.2 22 23 A E S S+ 0 0 60 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.233 91.4 60.3-109.3 12.9 9.8 37.4 124.1 23 24 A T S S+ 0 0 137 1,-0.2 2,-0.2 2,-0.0 -1,-0.1 0.203 93.8 57.9-127.7 20.7 10.1 34.0 125.8 24 25 A D >> - 0 0 72 4,-0.3 4,-2.5 -3,-0.2 3,-2.3 -0.664 49.0-174.9-153.8 91.0 10.5 31.5 123.1 25 26 A T T 34 S+ 0 0 85 1,-0.3 -1,-0.1 2,-0.2 5,-0.0 0.612 85.7 69.2 -62.0 -12.2 13.4 31.8 120.6 26 27 A S T 34 S+ 0 0 80 2,-0.1 -1,-0.3 1,-0.1 -2,-0.0 0.766 113.9 29.6 -76.0 -19.7 12.0 28.9 118.7 27 28 A V T <4 S+ 0 0 47 -3,-2.3 -2,-0.2 1,-0.3 -8,-0.1 0.843 139.3 16.9-101.4 -50.4 9.1 31.2 117.7 28 29 A V < - 0 0 1 -4,-2.5 -1,-0.3 1,-0.1 -4,-0.3 -0.909 67.8-170.4-127.1 100.2 10.8 34.7 117.7 29 30 A P S S+ 0 0 24 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.823 81.7 26.5 -58.1 -35.6 14.6 34.3 117.6 30 31 A F S S+ 0 0 20 -5,-0.0 375,-0.1 5,-0.0 -8,-0.1 -0.621 76.5 179.6-136.1 76.3 15.3 37.9 118.3 31 32 A P > - 0 0 2 0, 0.0 3,-2.0 0, 0.0 4,-0.2 -0.275 45.3-101.1 -72.0 168.5 12.6 39.8 120.2 32 33 A V G > S+ 0 0 5 1,-0.3 3,-2.7 2,-0.2 -10,-0.1 0.820 115.8 72.0 -59.8 -32.7 12.9 43.4 121.1 33 34 A S G 3 S+ 0 0 58 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.663 83.5 71.4 -59.7 -14.5 13.9 42.6 124.7 34 35 A N G < S+ 0 0 34 -3,-2.0 2,-1.5 1,-0.2 -1,-0.3 0.713 80.1 80.1 -72.7 -17.6 17.3 41.4 123.3 35 36 A I S < S- 0 0 4 -3,-2.7 -1,-0.2 -4,-0.2 -3,-0.0 -0.705 77.1-169.7 -91.3 85.0 18.0 45.1 122.7 36 37 A T > - 0 0 57 -2,-1.5 4,-2.6 1,-0.1 3,-0.2 -0.169 38.8 -96.9 -69.1 167.1 19.1 45.9 126.2 37 38 A P H > S+ 0 0 58 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.888 126.7 55.2 -57.5 -37.1 19.6 49.5 127.4 38 39 A A H > S+ 0 0 60 1,-0.2 4,-0.6 2,-0.2 -3,-0.1 0.913 111.0 43.8 -65.0 -37.6 23.3 49.1 126.8 39 40 A K H >> S+ 0 0 27 -3,-0.2 3,-0.8 1,-0.2 4,-0.7 0.884 109.7 56.5 -71.8 -36.6 22.7 48.1 123.2 40 41 A A H >< S+ 0 0 0 -4,-2.6 3,-0.7 1,-0.3 -1,-0.2 0.866 104.6 53.5 -62.3 -34.7 20.1 50.8 122.7 41 42 A K H 3< S+ 0 0 115 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.723 103.0 57.6 -72.6 -20.6 22.7 53.4 123.7 42 43 A Q H << S+ 0 0 35 -3,-0.8 2,-0.3 -4,-0.6 -1,-0.2 0.596 98.6 72.5 -85.1 -10.9 25.1 52.0 121.0 43 44 A L << - 0 0 0 -3,-0.7 -36,-0.2 -4,-0.7 43,-0.1 -0.728 51.5-172.9-101.1 150.2 22.6 52.6 118.2 44 45 A T S S+ 0 0 10 -38,-2.8 44,-1.9 1,-0.4 2,-0.3 0.618 80.7 16.1-107.5 -25.2 21.7 56.0 116.7 45 46 A H E -bc 7 88A 4 -39,-2.1 -37,-2.5 42,-0.2 2,-0.4 -0.998 55.9-160.7-146.8 146.6 18.9 54.5 114.5 46 47 A I E -bc 8 89A 0 42,-2.3 44,-2.3 -2,-0.3 2,-1.0 -0.999 16.6-150.0-123.7 121.8 17.0 51.2 114.2 47 48 A N E -bc 9 90A 1 -39,-2.4 -37,-2.4 -2,-0.4 2,-0.3 -0.803 11.8-149.5 -95.7 99.8 15.3 50.6 110.8 48 49 A F E -bc 10 91A 2 42,-2.8 44,-3.2 -2,-1.0 2,-0.3 -0.491 31.7-117.0 -66.0 130.9 12.2 48.6 111.5 49 50 A S E +bc 11 92A 0 -39,-2.5 -37,-1.8 -2,-0.3 44,-0.1 -0.985 56.3 6.2-142.9 146.8 11.6 46.4 108.4 50 51 A F E + 0 0 37 42,-0.5 12,-0.4 -2,-0.3 -1,-0.2 0.533 45.5 149.9-129.2 145.6 9.7 45.9 106.2 51 52 A L E - c 0 93A 0 41,-2.7 43,-3.0 -3,-0.3 10,-0.2 -0.530 31.1-153.2-100.5 177.5 6.6 47.8 105.3 52 53 A D E -I 60 0B 14 8,-3.0 8,-2.2 41,-0.2 2,-0.5 -0.661 21.1-102.1-139.8-175.3 5.5 47.9 101.6 53 54 A I E -I 59 0B 4 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.998 43.4-153.1-117.5 121.2 3.6 50.0 99.0 54 55 A N > - 0 0 48 4,-2.5 3,-2.0 -2,-0.5 4,-0.1 -0.155 34.9 -84.9 -86.5-176.9 0.1 48.4 98.4 55 56 A S T 3 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.702 126.7 63.0 -63.1 -20.3 -2.3 48.5 95.5 56 57 A N T 3 S- 0 0 96 2,-0.2 -1,-0.3 66,-0.0 3,-0.1 0.424 116.6-117.8 -82.5 3.5 -3.7 51.9 96.7 57 58 A L S < S+ 0 0 39 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.866 75.0 123.2 59.5 41.4 -0.1 53.2 96.1 58 59 A E S S- 0 0 44 -4,-0.1 -4,-2.5 67,-0.1 -1,-0.3 -0.934 73.3 -95.6-128.0 152.1 0.3 54.0 99.7 59 60 A C E +I 53 0B 2 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.421 60.9 155.7 -61.3 138.3 2.8 52.9 102.4 60 61 A A E -I 52 0B 20 -8,-2.2 -8,-3.0 -2,-0.1 2,-0.1 -0.981 44.4-100.4-166.6 155.1 1.3 50.0 104.3 61 62 A W - 0 0 31 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.376 61.0 -80.3 -73.5 156.6 2.0 46.9 106.4 62 63 A D > - 0 0 38 -12,-0.4 3,-2.2 1,-0.2 -1,-0.2 -0.403 47.8-124.8 -53.5 132.2 1.9 43.5 104.8 63 64 A P T 3 S+ 0 0 131 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.707 107.3 65.4 -60.3 -18.1 -1.9 42.9 104.8 64 65 A A T 3 S+ 0 0 63 2,-0.1 2,-0.3 3,-0.0 -2,-0.1 0.498 79.0 118.5 -80.1 -1.2 -1.5 39.6 106.7 65 66 A T < - 0 0 21 -3,-2.2 2,-1.0 1,-0.1 3,-0.1 -0.459 69.5-131.3 -73.2 132.1 -0.2 41.6 109.7 66 67 A N > - 0 0 72 -52,-0.3 4,-2.2 -2,-0.3 3,-0.2 -0.698 24.7-156.4 -74.6 107.8 -2.0 41.4 113.0 67 68 A D H > S+ 0 0 62 -2,-1.0 4,-2.8 1,-0.2 5,-0.2 0.868 86.7 54.2 -57.8 -43.7 -2.1 45.2 113.6 68 69 A A H > S+ 0 0 72 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.916 112.1 46.3 -58.7 -41.5 -2.5 45.1 117.3 69 70 A K H > S+ 0 0 56 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.896 110.3 53.2 -66.9 -40.8 0.6 42.9 117.5 70 71 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.937 108.7 49.0 -60.9 -44.7 2.5 45.1 115.1 71 72 A R H X S+ 0 0 75 -4,-2.8 4,-3.0 1,-0.2 -1,-0.2 0.893 108.9 53.9 -64.7 -36.9 1.9 48.2 117.2 72 73 A D H X S+ 0 0 57 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.925 110.0 46.6 -62.1 -42.8 3.0 46.3 120.3 73 74 A V H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.934 114.4 46.7 -64.4 -46.2 6.3 45.4 118.7 74 75 A V H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.914 109.5 54.8 -64.1 -39.2 6.9 49.0 117.4 75 76 A N H X S+ 0 0 90 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.840 105.5 53.4 -62.3 -33.0 5.9 50.4 120.9 76 77 A R H X S+ 0 0 90 -4,-1.6 4,-0.6 -5,-0.2 -1,-0.2 0.885 110.2 47.2 -68.7 -40.6 8.6 48.2 122.4 77 78 A L H >< S+ 0 0 0 -4,-1.7 3,-1.3 1,-0.2 4,-0.3 0.943 113.1 47.5 -65.8 -47.0 11.2 49.6 120.0 78 79 A T H >< S+ 0 0 29 -4,-3.1 3,-1.5 1,-0.3 4,-0.2 0.809 101.0 65.6 -67.2 -23.0 10.2 53.2 120.6 79 80 A A H >< S+ 0 0 62 -4,-1.5 3,-1.9 1,-0.3 -1,-0.3 0.783 87.2 72.3 -65.5 -25.8 10.2 52.6 124.4 80 81 A L G X< S+ 0 0 15 -3,-1.3 3,-2.2 -4,-0.6 4,-0.4 0.724 76.6 78.4 -62.9 -22.5 14.0 52.1 124.0 81 82 A K G X S+ 0 0 55 -3,-1.5 3,-0.9 -4,-0.3 -1,-0.3 0.745 75.9 75.1 -58.8 -19.9 14.3 55.9 123.4 82 83 A A G < S+ 0 0 89 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.767 99.7 44.8 -61.2 -24.2 14.0 56.2 127.2 83 84 A H G < S+ 0 0 77 -3,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.556 123.0 29.3 -96.3 -10.4 17.6 54.9 127.2 84 85 A N X - 0 0 8 -3,-0.9 3,-1.6 -4,-0.4 -1,-0.3 -0.792 60.0-162.8-154.3 102.6 19.1 57.0 124.4 85 86 A P T 3 S+ 0 0 116 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.472 93.3 54.3 -67.3 -2.4 17.7 60.5 123.6 86 87 A S T 3 S+ 0 0 57 -43,-0.1 2,-0.1 -5,-0.0 -5,-0.1 0.557 83.8 115.5-103.6 -10.5 19.4 60.5 120.2 87 88 A L < - 0 0 1 -3,-1.6 2,-0.4 -6,-0.2 -42,-0.2 -0.335 45.5-165.9 -66.9 136.5 17.9 57.2 119.1 88 89 A R E -c 45 0A 24 -44,-1.9 -42,-2.3 -2,-0.1 2,-0.9 -0.967 14.6-149.9-118.8 134.0 15.4 57.1 116.2 89 90 A I E -c 46 0A 0 -2,-0.4 47,-3.0 -44,-0.2 48,-0.5 -0.866 27.5-176.1-102.0 101.4 13.1 54.2 115.3 90 91 A M E -cd 47 137A 0 -44,-2.3 -42,-2.8 -2,-0.9 2,-0.4 -0.439 17.6-138.6 -85.6 161.9 12.8 54.5 111.5 91 92 A F E -cd 48 138A 0 46,-1.4 48,-2.6 -44,-0.2 2,-0.5 -0.992 13.4-143.4-122.1 142.6 10.6 52.3 109.4 92 93 A S E -cd 49 139A 0 -44,-3.2 -41,-2.7 -2,-0.4 2,-0.5 -0.879 5.5-154.1-108.2 131.9 11.8 50.9 106.0 93 94 A I E +cd 51 140A 0 46,-2.6 48,-3.1 -2,-0.5 2,-0.6 -0.915 63.5 0.8-105.7 121.6 9.6 50.5 103.0 94 95 A G E - d 0 141A 1 -43,-3.0 4,-0.4 -2,-0.5 48,-0.2 -0.918 56.3-176.6 119.0-120.0 10.5 47.9 100.4 95 96 A G > - 0 0 1 46,-2.9 4,-2.3 -2,-0.6 48,-0.4 -0.218 55.9 -68.3 93.7 167.6 13.5 45.5 100.6 96 97 A W H > S+ 0 0 112 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.935 127.7 56.2 -60.7 -49.9 14.4 43.1 97.8 97 98 A Y H 4 S+ 0 0 154 1,-0.2 7,-0.8 2,-0.2 8,-0.3 0.901 117.9 31.3 -51.6 -50.4 11.5 40.7 98.2 98 99 A Y H 4 S+ 0 0 32 -4,-0.4 7,-1.5 5,-0.2 8,-0.2 0.895 129.5 31.5 -76.4 -39.6 8.8 43.4 97.7 99 100 A S H < S+ 0 0 0 -4,-2.3 -2,-0.2 42,-0.2 -3,-0.2 0.473 78.6 114.0-107.1 -1.8 10.5 45.8 95.4 100 101 A N S >< S- 0 0 18 -4,-2.3 3,-2.9 -5,-0.2 6,-0.3 -0.234 84.2 -95.4 -66.9 163.7 12.9 44.1 93.0 101 102 A D T 3 S+ 0 0 17 42,-0.3 -1,-0.1 1,-0.3 43,-0.1 0.797 128.8 34.2 -48.2 -35.8 12.0 44.2 89.3 102 103 A L T 3 S+ 0 0 91 4,-0.1 -1,-0.3 3,-0.0 2,-0.1 0.149 96.6 124.2-106.6 18.8 10.4 40.7 89.6 103 104 A G S X S- 0 0 15 -3,-2.9 3,-1.5 1,-0.1 4,-0.3 -0.401 74.6-107.1 -83.7 158.5 9.2 41.2 93.1 104 105 A V T 3 S+ 0 0 96 -7,-0.8 3,-0.2 1,-0.3 -6,-0.2 0.789 115.8 30.7 -53.9 -32.6 5.6 40.8 94.3 105 106 A S T >> S+ 0 0 13 -7,-1.5 3,-1.3 -8,-0.3 4,-0.9 0.303 80.7 117.0-113.0 13.9 4.9 44.5 94.7 106 107 A H H X> S+ 0 0 28 -3,-1.5 4,-2.1 -6,-0.3 3,-0.7 0.837 71.7 57.4 -50.4 -44.4 7.2 46.1 92.1 107 108 A A H 3> S+ 0 0 56 -4,-0.3 4,-3.0 1,-0.2 -1,-0.3 0.845 101.0 60.2 -59.2 -31.4 4.4 47.7 90.1 108 109 A N H <> S+ 0 0 32 -3,-1.3 4,-2.1 2,-0.2 -1,-0.2 0.856 105.7 45.8 -65.2 -35.7 3.3 49.6 93.2 109 110 A Y H < S+ 0 0 56 -4,-3.0 3,-1.0 1,-0.2 4,-0.4 0.833 105.2 63.8 -73.4 -32.9 3.2 53.5 89.9 112 113 A A H 3< S+ 0 0 0 -4,-2.1 10,-0.3 1,-0.2 -1,-0.2 0.845 108.4 41.0 -62.0 -31.6 3.4 55.4 93.3 113 114 A V T 3< S+ 0 0 7 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.420 90.6 94.6 -97.4 2.7 6.1 57.8 91.9 114 115 A K S < S+ 0 0 132 -3,-1.0 -1,-0.1 -4,-0.3 -2,-0.1 0.871 85.0 23.7 -62.2 -45.3 4.6 58.4 88.4 115 116 A T S > S- 0 0 61 -4,-0.4 4,-3.2 -3,-0.2 5,-0.3 -0.802 75.8-110.7-126.5 164.8 2.5 61.6 88.9 116 117 A P H > S+ 0 0 99 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.918 121.8 48.6 -58.5 -38.8 2.2 64.7 91.1 117 118 A A H > S+ 0 0 74 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.924 113.1 44.2 -67.2 -47.6 -1.0 63.2 92.4 118 119 A S H > S+ 0 0 17 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.884 114.8 50.6 -66.2 -38.5 0.4 59.7 93.1 119 120 A R H X S+ 0 0 46 -4,-3.2 4,-2.9 2,-0.2 5,-0.2 0.912 111.2 47.5 -65.3 -41.0 3.6 61.2 94.7 120 121 A A H X S+ 0 0 39 -4,-2.3 4,-2.6 -5,-0.3 5,-0.2 0.932 114.1 47.8 -64.7 -41.9 1.5 63.5 96.9 121 122 A K H X S+ 0 0 102 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.931 115.1 44.7 -64.9 -43.6 -0.7 60.6 98.0 122 123 A F H X S+ 0 0 6 -4,-2.7 4,-1.8 -10,-0.3 -63,-0.4 0.959 113.3 49.6 -65.6 -48.4 2.3 58.3 98.6 123 124 A A H X S+ 0 0 0 -4,-2.9 4,-2.0 1,-0.2 3,-0.4 0.926 110.3 51.2 -56.2 -49.3 4.3 60.9 100.5 124 125 A Q H X S+ 0 0 108 -4,-2.6 4,-2.5 -5,-0.2 -1,-0.2 0.911 108.3 52.6 -55.9 -42.6 1.2 61.7 102.7 125 126 A S H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.833 105.2 54.6 -65.0 -32.4 0.8 58.0 103.5 126 127 A C H X S+ 0 0 0 -4,-1.8 4,-2.5 -3,-0.4 -1,-0.2 0.940 112.3 43.1 -65.6 -46.6 4.5 57.7 104.6 127 128 A V H X S+ 0 0 7 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.897 113.4 52.8 -67.1 -36.8 4.1 60.6 107.1 128 129 A R H X S+ 0 0 115 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.943 111.2 44.7 -63.9 -46.9 0.7 59.2 108.3 129 130 A I H X S+ 0 0 6 -4,-2.5 4,-2.4 2,-0.2 6,-0.4 0.923 112.5 54.2 -60.5 -44.0 2.1 55.8 109.0 130 131 A M H X>S+ 0 0 0 -4,-2.5 5,-1.9 -5,-0.2 4,-1.2 0.955 115.0 38.3 -55.7 -51.4 5.1 57.4 110.7 131 132 A K H <5S+ 0 0 87 -4,-2.8 -1,-0.2 3,-0.2 -2,-0.2 0.874 115.2 52.8 -68.2 -38.3 2.9 59.4 113.0 132 133 A D H <5S+ 0 0 75 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.899 118.5 34.0 -66.9 -40.3 0.3 56.7 113.6 133 134 A Y H <5S- 0 0 22 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.592 113.0-113.3 -93.2 -9.6 2.8 54.0 114.7 134 135 A G T <5 + 0 0 33 -4,-1.2 -3,-0.2 -5,-0.3 -45,-0.2 0.727 58.1 156.5 87.0 23.8 5.2 56.4 116.4 135 136 A F < - 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