==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-JUN-04 1W1T . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR D.R.HOUSTON,B.SYNSTAD,V.G.H.EIJSINK,I.EGGLESTON, . 997 6 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36973.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 642 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 101 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 8.2 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 . 1 0.1 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 . 69 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 116 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 224 22.5 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 5 5 2 4 1 2 1 2 1 3 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 2 4 9 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 . 6 2 3 5 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 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 3 A T 0 0 184 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 128.0 29.5 64.6 114.8 2 4 A R - 0 0 92 1,-0.1 2,-0.3 395,-0.0 419,-0.0 -0.231 360.0-114.8 -57.3 139.1 28.5 61.2 116.0 3 5 A K - 0 0 44 414,-0.1 394,-0.3 1,-0.1 393,-0.1 -0.592 31.5-114.1 -75.9 140.0 28.6 58.4 113.3 4 6 A A E -a 397 0A 2 392,-2.7 394,-2.6 -2,-0.3 2,-0.4 -0.440 24.8-165.1 -70.5 145.8 25.2 56.9 112.5 5 7 A V E -a 398 0A 0 392,-0.2 38,-2.8 -2,-0.1 39,-2.2 -0.902 12.5-174.8-134.5 101.9 24.8 53.2 113.4 6 8 A I E -ab 399 44A 0 392,-2.6 394,-2.4 -2,-0.4 2,-0.5 -0.885 2.3-175.8-109.2 109.1 21.7 52.1 111.5 7 9 A G E -ab 400 45A 0 37,-2.6 39,-2.1 -2,-0.7 2,-0.2 -0.890 20.4-131.7-110.5 131.6 20.5 48.5 112.2 8 10 A Y E - b 0 46A 0 392,-2.2 395,-2.8 -2,-0.5 2,-0.6 -0.555 11.4-162.5 -76.4 138.3 17.6 46.8 110.4 9 11 A Y E - b 0 47A 3 37,-2.6 39,-2.3 -2,-0.2 2,-0.5 -0.966 17.7-174.3-119.1 107.4 15.0 45.1 112.5 10 12 A F E + b 0 48A 76 -2,-0.6 39,-0.2 37,-0.2 394,-0.1 -0.905 9.2 173.9-108.7 133.4 13.2 42.8 110.1 11 13 A I - 0 0 5 37,-2.0 5,-0.1 -2,-0.5 -2,-0.0 -0.956 26.3-130.3-141.9 117.9 10.1 40.8 111.1 12 14 A P >> - 0 0 28 0, 0.0 4,-1.9 0, 0.0 3,-1.0 -0.286 27.9-112.8 -63.2 152.1 8.0 38.7 108.8 13 15 A T H 3> S+ 0 0 28 1,-0.3 4,-3.0 2,-0.2 52,-0.3 0.893 116.5 57.2 -51.2 -45.1 4.2 39.2 108.9 14 16 A N H 34 S+ 0 0 100 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.821 108.0 48.1 -60.4 -29.6 3.7 35.7 110.3 15 17 A Q H <4 S+ 0 0 37 -3,-1.0 3,-0.3 2,-0.2 -1,-0.2 0.851 110.1 50.8 -78.9 -34.6 5.9 36.6 113.2 16 18 A I H >< S+ 0 0 5 -4,-1.9 3,-1.9 1,-0.2 -2,-0.2 0.969 109.9 50.4 -63.6 -49.9 4.2 39.9 113.8 17 19 A N T 3< S+ 0 0 42 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.658 122.1 33.7 -62.0 -15.5 0.8 38.1 113.9 18 20 A N T 3 S+ 0 0 97 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.2 0.084 89.2 168.2-126.3 20.6 2.2 35.6 116.4 19 21 A Y < + 0 0 15 -3,-1.9 2,-0.3 7,-0.1 -3,-0.1 -0.021 2.3 153.5 -45.7 129.2 4.5 37.9 118.2 20 22 A T - 0 0 35 3,-0.1 3,-0.1 -5,-0.1 -2,-0.1 -0.973 36.1-157.3-154.6 149.4 5.9 36.7 121.4 21 23 A E S S+ 0 0 63 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.280 90.3 61.0-110.6 6.0 9.1 37.5 123.4 22 24 A T S S+ 0 0 133 1,-0.2 2,-0.3 2,-0.0 -1,-0.1 0.299 97.3 54.7-117.2 9.9 9.2 34.2 125.3 23 25 A D >> - 0 0 77 4,-0.2 4,-2.2 -3,-0.1 3,-2.2 -0.710 51.1-174.7-147.9 95.1 9.5 31.7 122.5 24 26 A T T 34 S+ 0 0 96 1,-0.3 -1,-0.1 -2,-0.3 5,-0.1 0.677 82.8 73.8 -62.1 -16.9 12.3 31.9 120.0 25 27 A S T 34 S+ 0 0 96 2,-0.2 -1,-0.3 1,-0.1 -2,-0.0 0.743 113.1 26.3 -69.3 -19.1 10.8 29.0 118.0 26 28 A V T <4 S+ 0 0 58 -3,-2.2 -2,-0.2 1,-0.2 -1,-0.1 0.779 139.7 21.2-106.7 -50.3 8.1 31.5 116.9 27 29 A V < - 0 0 1 -4,-2.2 -1,-0.2 1,-0.1 -4,-0.2 -0.874 67.3-174.2-122.6 97.0 9.9 34.9 117.1 28 30 A P S S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.881 81.7 29.4 -56.9 -41.6 13.6 34.2 117.0 29 31 A F S S- 0 0 23 -5,-0.1 375,-0.1 3,-0.0 -8,-0.1 -0.665 78.0-178.5-127.1 81.1 14.5 37.9 117.6 30 32 A P > - 0 0 3 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.231 43.0-105.7 -71.2 163.4 11.9 39.8 119.7 31 33 A V G > S+ 0 0 3 1,-0.3 3,-2.4 2,-0.2 -10,-0.1 0.837 115.0 71.5 -62.0 -30.1 12.3 43.5 120.5 32 34 A S G 3 S+ 0 0 54 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.657 84.4 68.7 -60.7 -15.3 13.2 42.6 124.1 33 35 A N G < S+ 0 0 23 -3,-1.9 2,-1.7 1,-0.2 -1,-0.3 0.649 79.4 83.2 -77.6 -13.5 16.5 41.3 122.8 34 36 A I S < S- 0 0 4 -3,-2.4 -1,-0.2 -4,-0.3 -3,-0.0 -0.688 78.8-165.7 -89.2 85.0 17.4 44.9 122.0 35 37 A T > - 0 0 50 -2,-1.7 4,-2.8 1,-0.1 3,-0.4 -0.149 35.3 -99.2 -66.4 167.1 18.5 45.6 125.5 36 38 A P H > S+ 0 0 60 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.880 125.8 56.3 -56.3 -38.8 19.0 49.2 126.8 37 39 A A H > S+ 0 0 56 1,-0.2 4,-0.7 2,-0.2 -3,-0.1 0.895 110.0 44.1 -62.3 -39.2 22.7 48.8 126.2 38 40 A K H >> S+ 0 0 22 -3,-0.4 4,-0.8 1,-0.2 3,-0.7 0.891 109.1 56.4 -72.8 -38.7 22.1 47.9 122.5 39 41 A A H >< S+ 0 0 0 -4,-2.8 3,-0.5 1,-0.2 -1,-0.2 0.851 105.4 52.9 -61.8 -32.3 19.6 50.7 122.1 40 42 A K H 3< S+ 0 0 110 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.740 105.3 54.8 -73.5 -22.8 22.3 53.2 123.2 41 43 A Q H << S+ 0 0 36 -3,-0.7 2,-0.2 -4,-0.7 -1,-0.2 0.597 100.0 72.3 -86.6 -13.5 24.7 51.8 120.6 42 44 A L << - 0 0 0 -4,-0.8 -36,-0.2 -3,-0.5 43,-0.1 -0.678 52.0-173.1 -98.3 154.8 22.3 52.4 117.7 43 45 A T S S+ 0 0 10 -38,-2.8 44,-1.6 1,-0.4 2,-0.3 0.547 80.8 19.3-111.9 -28.6 21.3 55.8 116.3 44 46 A H E -bc 6 87A 3 -39,-2.2 -37,-2.6 42,-0.2 2,-0.5 -0.999 55.9-162.9-144.1 145.8 18.7 54.3 114.0 45 47 A I E -bc 7 88A 0 42,-2.2 44,-2.4 -2,-0.3 2,-1.0 -0.999 18.5-148.1-123.8 123.7 16.7 51.1 113.8 46 48 A N E -bc 8 89A 1 -39,-2.1 -37,-2.6 -2,-0.5 2,-0.3 -0.833 12.6-150.2 -96.5 101.5 15.1 50.5 110.4 47 49 A F E -bc 9 90A 2 42,-2.9 44,-3.1 -2,-1.0 2,-0.3 -0.548 32.1-117.4 -68.9 132.7 11.8 48.7 111.0 48 50 A S E +b 10 0A 0 -39,-2.3 -37,-2.0 -2,-0.3 44,-0.1 -0.992 54.5 9.1-149.3 152.8 11.1 46.5 108.0 49 51 A F E + 0 0 25 42,-0.5 12,-0.3 -2,-0.3 2,-0.2 0.493 46.7 147.6-123.5 147.9 9.4 45.9 105.7 50 52 A L E - c 0 92A 0 41,-2.7 43,-3.1 -3,-0.2 2,-0.2 -0.608 29.9-155.0-106.7 174.8 6.4 47.9 104.5 51 53 A D E -I 59 0B 18 8,-2.6 8,-2.5 41,-0.3 2,-0.5 -0.718 21.9-105.7-140.4-178.3 5.5 48.0 100.8 52 54 A I E -I 58 0B 3 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.995 43.3-150.3-115.1 123.1 3.7 50.1 98.2 53 55 A N > - 0 0 49 4,-2.5 3,-2.2 -2,-0.5 4,-0.1 -0.228 32.6 -89.7 -88.3-178.4 0.3 48.6 97.3 54 56 A S T 3 S+ 0 0 106 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.682 126.7 63.8 -65.0 -17.2 -1.8 48.5 94.1 55 57 A N T 3 S- 0 0 78 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.388 116.8-119.2 -84.9 3.3 -3.4 51.7 95.4 56 58 A L S < S+ 0 0 35 -3,-2.2 2,-0.3 1,-0.2 -2,-0.2 0.795 73.1 121.2 62.3 35.1 0.1 53.2 95.1 57 59 A E S S- 0 0 33 -4,-0.1 -4,-2.5 67,-0.1 2,-0.3 -0.868 72.7 -98.7-123.7 156.9 0.3 54.1 98.7 58 60 A C E +I 52 0B 3 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.562 60.7 152.2 -70.8 136.1 2.7 53.1 101.4 59 61 A A E -I 51 0B 18 -8,-2.5 -8,-2.6 -2,-0.3 66,-0.0 -0.994 44.7 -99.8-165.6 158.2 1.2 50.3 103.4 60 62 A W - 0 0 29 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.251 60.6 -77.3 -73.6 167.3 1.7 47.2 105.6 61 63 A D > - 0 0 43 -12,-0.3 3,-2.5 1,-0.1 -1,-0.2 -0.521 45.1-125.6 -63.7 129.6 1.4 43.7 104.2 62 64 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.831 108.2 60.1 -48.4 -37.5 -2.4 43.1 104.0 63 65 A A T 3 S+ 0 0 67 2,-0.1 2,-0.1 -3,-0.0 -2,-0.1 0.538 81.6 120.0 -71.1 -6.3 -2.1 39.9 106.1 64 66 A T < - 0 0 22 -3,-2.5 2,-0.9 1,-0.1 3,-0.1 -0.390 66.9-131.8 -67.5 133.9 -0.8 41.9 109.0 65 67 A N > - 0 0 78 -52,-0.3 4,-2.8 1,-0.2 3,-0.2 -0.763 21.2-154.4 -81.4 108.8 -2.6 42.0 112.3 66 68 A D H > S+ 0 0 64 -2,-0.9 4,-3.2 1,-0.2 5,-0.2 0.861 88.9 51.2 -57.7 -42.3 -2.6 45.8 113.0 67 69 A A H > S+ 0 0 71 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.888 113.8 46.8 -64.0 -37.0 -2.9 45.6 116.8 68 70 A K H > S+ 0 0 76 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.948 112.6 49.1 -67.2 -49.1 0.0 43.3 116.8 69 71 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.947 111.7 48.6 -55.4 -51.8 2.0 45.4 114.4 70 72 A R H X S+ 0 0 70 -4,-3.2 4,-2.9 1,-0.2 -1,-0.2 0.886 110.5 52.2 -58.0 -38.4 1.4 48.6 116.4 71 73 A D H X S+ 0 0 57 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.881 110.0 47.7 -67.2 -36.5 2.4 46.7 119.6 72 74 A V H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 3,-0.3 0.965 114.0 46.9 -66.4 -51.2 5.7 45.6 118.0 73 75 A V H X S+ 0 0 0 -4,-2.8 4,-3.1 1,-0.2 5,-0.3 0.914 109.7 54.3 -56.6 -44.6 6.4 49.2 116.7 74 76 A N H X S+ 0 0 86 -4,-2.9 4,-1.7 -5,-0.2 -1,-0.2 0.858 105.1 53.4 -60.0 -34.8 5.5 50.6 120.2 75 77 A R H X S+ 0 0 86 -4,-1.6 4,-0.7 -3,-0.3 -1,-0.2 0.908 110.9 47.7 -66.0 -38.3 8.0 48.3 121.8 76 78 A L H >< S+ 0 0 0 -4,-1.8 3,-1.3 1,-0.2 4,-0.3 0.952 112.1 47.5 -68.3 -46.8 10.7 49.6 119.4 77 79 A T H >< S+ 0 0 30 -4,-3.1 3,-1.5 1,-0.3 -1,-0.2 0.816 101.9 65.6 -67.0 -22.9 9.7 53.3 120.0 78 80 A A H >< S+ 0 0 62 -4,-1.7 3,-1.9 1,-0.3 -1,-0.3 0.785 86.9 71.2 -66.4 -25.0 9.8 52.6 123.8 79 81 A L G X< S+ 0 0 16 -3,-1.3 3,-2.5 -4,-0.7 4,-0.4 0.722 77.1 79.0 -64.0 -21.6 13.5 52.0 123.4 80 82 A K G X S+ 0 0 57 -3,-1.5 3,-1.0 -4,-0.3 -1,-0.3 0.741 75.7 75.1 -58.2 -20.8 14.0 55.7 122.8 81 83 A A G < S+ 0 0 90 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.775 98.2 47.0 -62.0 -23.6 13.6 56.0 126.6 82 84 A H G < S+ 0 0 69 -3,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.581 122.8 28.5 -93.3 -10.9 17.2 54.7 126.7 83 85 A N X - 0 0 9 -3,-1.0 3,-1.9 -4,-0.4 -1,-0.3 -0.761 58.9-161.3-156.4 101.4 18.7 56.9 124.0 84 86 A P T 3 S+ 0 0 116 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.601 95.8 52.6 -61.0 -11.6 17.4 60.4 123.2 85 87 A S T 3 S+ 0 0 58 -43,-0.1 2,-0.1 -45,-0.0 -5,-0.1 0.559 83.5 116.6 -99.7 -8.9 19.1 60.3 119.8 86 88 A L < - 0 0 1 -3,-1.9 2,-0.4 -6,-0.2 -42,-0.2 -0.334 45.2-167.1 -63.9 135.5 17.5 57.0 118.8 87 89 A R E -c 44 0A 22 -44,-1.6 -42,-2.2 -2,-0.1 2,-0.9 -0.985 15.0-150.1-123.4 133.6 15.2 57.0 115.8 88 90 A I E -c 45 0A 0 -2,-0.4 47,-3.1 -44,-0.2 48,-0.6 -0.877 26.0-176.3-102.1 102.1 12.9 54.2 114.8 89 91 A M E -cd 46 136A 0 -44,-2.4 -42,-2.9 -2,-0.9 2,-0.4 -0.444 17.2-139.6 -86.9 165.5 12.6 54.5 111.0 90 92 A F E -cd 47 137A 0 46,-1.3 48,-2.3 -44,-0.2 2,-0.4 -0.984 14.7-143.3-126.0 142.3 10.4 52.3 108.9 91 93 A S E - d 0 138A 0 -44,-3.1 -41,-2.7 -2,-0.4 2,-0.5 -0.890 4.3-152.7-109.5 139.2 11.6 51.0 105.5 92 94 A I E -cd 50 139A 0 46,-2.5 48,-3.3 -2,-0.4 2,-0.6 -0.923 63.2 -2.6-110.2 125.2 9.5 50.5 102.4 93 95 A G E - d 0 140A 1 -43,-3.1 4,-0.5 -2,-0.5 48,-0.2 -0.867 57.4-175.8 112.4-120.5 10.5 47.8 99.9 94 96 A G > - 0 0 0 46,-2.8 4,-2.4 -2,-0.6 48,-0.4 -0.199 55.5 -64.5 95.6 166.5 13.5 45.6 100.1 95 97 A W H > S+ 0 0 39 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.896 128.8 55.1 -55.1 -48.8 14.6 43.1 97.5 96 98 A Y H 4 S+ 0 0 150 1,-0.2 7,-0.7 2,-0.2 8,-0.3 0.937 118.0 31.5 -53.6 -53.7 11.6 40.8 97.7 97 99 A Y H 4 S+ 0 0 34 -4,-0.5 7,-1.5 5,-0.2 8,-0.4 0.891 129.4 32.2 -72.9 -40.5 8.9 43.4 97.1 98 100 A S H < S+ 0 0 0 -4,-2.4 -3,-0.2 42,-0.2 -2,-0.2 0.474 78.0 113.1-105.6 -3.9 10.8 45.8 94.8 99 101 A N S >< S- 0 0 21 -4,-2.1 3,-3.0 -5,-0.2 6,-0.3 -0.253 85.7 -95.7 -64.3 159.7 13.3 44.0 92.5 100 102 A D T 3 S+ 0 0 19 42,-0.3 -1,-0.1 1,-0.3 43,-0.1 0.844 129.1 35.9 -44.3 -40.9 12.4 44.0 88.8 101 103 A L T 3 S+ 0 0 89 4,-0.1 -1,-0.3 3,-0.0 2,-0.1 0.192 95.0 124.1-101.0 16.7 10.8 40.6 89.1 102 104 A G S X S- 0 0 12 -3,-3.0 3,-1.5 1,-0.1 4,-0.3 -0.433 74.6-109.3 -79.0 153.9 9.4 41.2 92.6 103 105 A V T 3 S+ 0 0 101 -7,-0.7 3,-0.2 1,-0.3 -6,-0.1 0.752 115.3 32.5 -51.3 -31.2 5.7 40.9 93.5 104 106 A S T >> S+ 0 0 10 -7,-1.5 3,-1.5 -8,-0.3 4,-0.9 0.361 79.8 115.8-111.4 7.3 5.1 44.6 94.0 105 107 A H H X> S+ 0 0 29 -3,-1.5 4,-2.0 -8,-0.4 3,-0.7 0.816 71.8 59.3 -43.8 -45.7 7.5 46.1 91.5 106 108 A A H 3> S+ 0 0 55 -4,-0.3 4,-2.9 1,-0.2 -1,-0.3 0.847 99.9 57.7 -54.6 -38.4 4.8 47.6 89.3 107 109 A N H <> S+ 0 0 27 -3,-1.5 4,-2.8 2,-0.2 -1,-0.2 0.848 105.1 49.3 -63.9 -35.8 3.6 49.7 92.3 108 110 A Y H < S+ 0 0 63 -4,-2.9 3,-1.6 1,-0.2 4,-0.4 0.878 105.5 63.8 -72.8 -39.2 3.6 53.6 89.0 111 113 A A H 3< S+ 0 0 0 -4,-2.8 10,-0.3 1,-0.3 3,-0.3 0.813 108.1 41.6 -56.4 -32.1 3.6 55.4 92.3 112 114 A V T 3< S+ 0 0 7 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.392 89.2 99.3 -97.0 3.1 6.3 57.8 91.2 113 115 A K S < S+ 0 0 120 -3,-1.6 -1,-0.2 -4,-0.2 -2,-0.1 0.859 84.2 16.9 -56.8 -47.1 4.8 58.3 87.7 114 116 A T S > S- 0 0 62 -4,-0.4 4,-3.4 -3,-0.3 5,-0.3 -0.871 76.6-104.4-133.4 165.7 3.0 61.7 88.1 115 117 A P H > S+ 0 0 97 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.865 123.6 45.4 -53.9 -34.5 2.7 64.8 90.3 116 118 A A H > S+ 0 0 71 2,-0.2 4,-2.7 3,-0.2 5,-0.2 0.909 112.8 46.6 -76.9 -44.2 -0.6 63.2 91.6 117 119 A S H > S+ 0 0 16 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.931 116.0 48.2 -63.8 -40.7 0.7 59.7 92.2 118 120 A R H X S+ 0 0 46 -4,-3.4 4,-3.6 2,-0.2 5,-0.3 0.938 111.1 49.0 -64.0 -46.7 3.8 61.2 93.9 119 121 A A H X S+ 0 0 44 -4,-2.1 4,-2.5 -5,-0.3 -2,-0.2 0.934 114.4 46.2 -58.0 -46.5 1.7 63.5 96.1 120 122 A K H X S+ 0 0 85 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.922 115.9 45.6 -63.0 -45.1 -0.5 60.6 97.1 121 123 A F H X S+ 0 0 5 -4,-2.9 4,-1.9 -10,-0.3 -63,-0.4 0.967 112.6 48.7 -62.0 -54.1 2.4 58.4 97.7 122 124 A A H X S+ 0 0 0 -4,-3.6 4,-2.1 1,-0.2 5,-0.2 0.917 110.6 52.8 -53.7 -44.8 4.4 61.0 99.7 123 125 A Q H X S+ 0 0 97 -4,-2.5 4,-2.8 -5,-0.3 -1,-0.2 0.908 106.4 52.0 -58.9 -42.7 1.4 61.7 101.8 124 126 A S H X S+ 0 0 0 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.875 106.4 55.1 -63.2 -35.1 0.9 58.1 102.7 125 127 A C H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.952 112.6 41.3 -62.6 -49.3 4.5 57.8 103.8 126 128 A V H X S+ 0 0 8 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.910 114.2 52.8 -66.1 -38.1 4.1 60.7 106.2 127 129 A R H X S+ 0 0 116 -4,-2.8 4,-2.7 -5,-0.2 5,-0.2 0.947 111.2 46.1 -62.3 -46.3 0.7 59.4 107.3 128 130 A I H X S+ 0 0 14 -4,-3.0 4,-2.3 2,-0.2 6,-0.4 0.929 111.5 53.4 -61.3 -44.2 2.1 56.0 108.1 129 131 A M H X>S+ 0 0 0 -4,-2.5 5,-1.9 -5,-0.3 4,-1.4 0.962 114.4 40.1 -55.4 -53.2 5.0 57.6 109.9 130 132 A K H <5S+ 0 0 82 -4,-2.7 -2,-0.2 3,-0.2 -1,-0.2 0.909 114.3 52.2 -63.6 -44.9 2.8 59.7 112.2 131 133 A D H <5S+ 0 0 86 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.896 118.2 34.7 -63.5 -41.8 0.1 57.1 112.8 132 134 A Y H <5S- 0 0 23 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.628 112.1-113.0 -92.0 -9.9 2.5 54.4 114.0 133 135 A G T <5 + 0 0 34 -4,-1.4 -3,-0.2 -5,-0.3 -45,-0.2 0.723 57.3 158.0 89.7 22.2 5.0 56.6 115.7 134 136 A F < - 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