==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-AUG-00 1E6Z . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR D.KOMANDER,B.SYNSTAD,V.G.H.EIJSINK,D.M.F.VAN AALTEN . 995 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38158.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 648 65.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 99 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 8.4 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 . 71 7.1 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 . 226 22.7 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 4 3 4 1 2 1 2 1 3 0 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 2 6 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 0 171 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 142.8 33.1 65.4 116.0 2 3 A T - 0 0 124 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.555 360.0 -98.8 -76.4 138.4 29.5 64.6 115.1 3 4 A R - 0 0 86 -2,-0.2 2,-0.2 1,-0.1 -1,-0.1 -0.271 36.5-116.4 -57.4 138.4 28.5 61.1 116.2 4 5 A K - 0 0 44 1,-0.1 394,-0.3 414,-0.1 2,-0.1 -0.541 31.7-112.1 -75.5 141.6 28.5 58.5 113.4 5 6 A A E -a 398 0A 3 392,-2.8 394,-3.1 -2,-0.2 2,-0.5 -0.480 24.7-163.5 -74.4 144.9 25.2 57.0 112.7 6 7 A V E -a 399 0A 0 392,-0.2 38,-2.6 -2,-0.1 39,-2.1 -0.912 13.5-173.4-130.8 101.3 24.7 53.3 113.6 7 8 A I E -ab 400 45A 1 392,-2.8 394,-2.6 -2,-0.5 2,-0.5 -0.854 2.8-176.1-107.8 109.5 21.7 52.1 111.7 8 9 A G E -ab 401 46A 0 37,-2.8 39,-2.4 -2,-0.7 2,-0.3 -0.880 20.4-131.8-111.6 135.8 20.4 48.6 112.4 9 10 A Y E - b 0 47A 5 392,-2.2 395,-2.9 -2,-0.5 2,-0.6 -0.571 10.2-160.1 -78.6 138.1 17.6 46.8 110.7 10 11 A Y E - b 0 48A 3 37,-2.6 39,-2.1 -2,-0.3 2,-0.5 -0.976 19.3-173.7-115.1 111.2 15.0 45.1 112.8 11 12 A F E + b 0 49A 72 -2,-0.6 39,-0.2 37,-0.2 19,-0.1 -0.935 11.9 170.0-115.5 130.4 13.3 42.6 110.6 12 13 A I - 0 0 6 37,-1.6 -2,-0.0 -2,-0.5 16,-0.0 -0.988 29.3-127.4-139.8 125.2 10.3 40.5 111.5 13 14 A P >> - 0 0 37 0, 0.0 4,-1.9 0, 0.0 3,-1.1 -0.290 30.5-110.0 -64.6 153.6 8.2 38.3 109.1 14 15 A T H 3> S+ 0 0 31 1,-0.3 4,-2.8 2,-0.2 52,-0.3 0.923 118.1 53.9 -53.4 -48.0 4.5 38.8 109.1 15 16 A N H 34 S+ 0 0 103 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.763 106.3 53.0 -60.6 -24.4 3.8 35.5 110.8 16 17 A Q H X4 S+ 0 0 38 -3,-1.1 3,-0.5 2,-0.2 -1,-0.2 0.873 109.4 48.1 -78.3 -37.1 6.2 36.4 113.6 17 18 A I H >< S+ 0 0 5 -4,-1.9 3,-1.9 -3,-0.2 -2,-0.2 0.960 109.8 53.0 -64.3 -46.7 4.3 39.6 114.2 18 19 A N T 3< S+ 0 0 40 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.621 122.5 30.5 -64.0 -11.5 1.0 37.7 114.2 19 20 A N T < S+ 0 0 94 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.2 -0.004 88.0 168.6-133.2 26.8 2.4 35.3 116.8 20 21 A Y < + 0 0 26 -3,-1.9 2,-0.3 2,-0.1 -3,-0.1 -0.124 3.5 155.7 -49.2 133.9 4.7 37.7 118.6 21 22 A T - 0 0 34 3,-0.1 3,-0.2 -5,-0.1 6,-0.1 -0.967 36.9-155.6-157.2 145.7 6.1 36.4 121.9 22 23 A E S S+ 0 0 64 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.321 91.5 59.8-108.4 9.7 9.2 37.3 123.8 23 24 A T S S+ 0 0 136 1,-0.2 2,-0.3 2,-0.0 -1,-0.1 0.273 92.7 62.0-120.9 10.6 9.3 34.0 125.6 24 25 A D >> - 0 0 72 -3,-0.2 3,-2.8 4,-0.2 4,-2.5 -0.708 51.3-174.8-142.3 91.5 9.6 31.4 122.9 25 26 A T T 34 S+ 0 0 95 1,-0.3 -1,-0.1 -2,-0.3 5,-0.0 0.689 85.4 65.3 -53.8 -23.5 12.6 31.6 120.7 26 27 A S T 34 S+ 0 0 102 1,-0.1 -1,-0.3 2,-0.1 -2,-0.0 0.575 113.5 33.0 -79.1 -6.8 11.3 28.9 118.5 27 28 A V T <4 S+ 0 0 54 -3,-2.8 -2,-0.2 1,-0.3 -1,-0.1 0.734 136.5 18.9-112.3 -46.4 8.5 31.3 117.5 28 29 A V < - 0 0 1 -4,-2.5 -1,-0.3 1,-0.1 -4,-0.2 -0.890 66.4-173.4-129.3 98.5 10.2 34.7 117.6 29 30 A P S S+ 0 0 26 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.881 82.6 27.8 -57.9 -40.9 14.0 34.1 117.4 30 31 A F S S+ 0 0 23 -19,-0.1 375,-0.1 -5,-0.0 -8,-0.1 -0.644 76.4 179.8-130.8 82.0 14.7 37.8 118.0 31 32 A P > - 0 0 4 0, 0.0 3,-2.3 0, 0.0 4,-0.3 -0.307 44.7-104.3 -75.6 161.5 12.0 39.7 120.0 32 33 A V G > S+ 0 0 2 1,-0.3 3,-2.6 2,-0.2 -10,-0.0 0.831 116.3 70.6 -54.6 -35.1 12.3 43.4 120.8 33 34 A S G 3 S+ 0 0 57 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.721 84.3 70.0 -58.1 -19.7 13.2 42.6 124.4 34 35 A N G < S+ 0 0 48 -3,-2.3 2,-1.5 1,-0.2 -1,-0.3 0.668 78.6 84.5 -72.0 -13.6 16.6 41.3 123.1 35 36 A I S < S- 0 0 4 -3,-2.6 -1,-0.2 -4,-0.3 5,-0.0 -0.701 77.2-163.1 -89.3 87.4 17.5 44.9 122.4 36 37 A T > - 0 0 55 -2,-1.5 4,-2.6 1,-0.1 3,-0.4 -0.165 34.2-100.7 -66.5 164.3 18.8 45.7 125.9 37 38 A P H > S+ 0 0 57 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.900 125.7 56.6 -53.4 -40.9 19.2 49.3 127.1 38 39 A A H > S+ 0 0 55 1,-0.2 4,-0.8 2,-0.2 -3,-0.1 0.891 109.8 43.3 -58.2 -42.7 22.9 48.9 126.4 39 40 A K H > S+ 0 0 27 -3,-0.4 4,-0.8 1,-0.2 3,-0.4 0.853 109.5 57.2 -72.3 -35.5 22.2 47.9 122.8 40 41 A A H < S+ 0 0 0 -4,-2.6 3,-0.4 1,-0.2 -2,-0.2 0.846 106.1 51.2 -64.1 -32.8 19.7 50.7 122.4 41 42 A K H < S+ 0 0 113 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.734 105.5 54.7 -76.9 -21.4 22.3 53.2 123.4 42 43 A Q H < S+ 0 0 38 -4,-0.8 2,-0.2 -3,-0.4 -1,-0.2 0.604 101.4 72.1 -87.5 -9.9 24.8 51.8 120.8 43 44 A L < - 0 0 0 -4,-0.8 -36,-0.2 -3,-0.4 43,-0.1 -0.686 51.9-175.8-100.0 153.4 22.3 52.4 118.0 44 45 A T S S+ 0 0 9 -38,-2.6 44,-1.4 1,-0.4 2,-0.4 0.533 79.2 22.3-114.3 -27.5 21.2 55.8 116.6 45 46 A H E -bc 7 88A 4 -39,-2.1 -37,-2.8 42,-0.2 2,-0.5 -0.999 56.3-164.7-142.4 143.2 18.6 54.3 114.3 46 47 A I E -bc 8 89A 0 42,-2.3 44,-2.2 -2,-0.4 2,-0.9 -0.998 17.1-149.5-122.5 123.0 16.6 51.1 114.0 47 48 A N E -bc 9 90A 1 -39,-2.4 -37,-2.6 -2,-0.5 2,-0.3 -0.833 11.0-150.3 -95.9 103.7 15.0 50.5 110.6 48 49 A F E -bc 10 91A 2 42,-3.1 44,-3.4 -2,-0.9 2,-0.3 -0.564 33.1-116.8 -70.4 133.6 11.8 48.5 111.2 49 50 A S E +b 11 0A 1 -39,-2.1 -37,-1.6 -2,-0.3 44,-0.1 -0.989 54.3 4.3-145.4 154.5 11.2 46.4 108.2 50 51 A F E + 0 0 43 42,-0.5 12,-0.3 -2,-0.3 43,-0.2 0.551 47.5 151.3-122.2 144.0 9.5 45.8 105.9 51 52 A L E - c 0 93A 0 41,-3.2 43,-2.9 -3,-0.2 2,-0.2 -0.520 29.0-152.6-101.0-180.0 6.4 47.7 104.9 52 53 A D E -I 60 0B 16 8,-2.6 8,-2.2 41,-0.2 2,-0.5 -0.682 20.3-106.9-140.8-173.0 5.2 47.8 101.2 53 54 A I E -I 59 0B 5 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.996 42.8-150.7-123.9 117.1 3.3 49.9 98.7 54 55 A N > - 0 0 51 4,-2.3 3,-1.9 -2,-0.5 4,-0.0 -0.094 33.3 -86.2 -83.2-174.6 -0.1 48.3 97.9 55 56 A S T 3 S+ 0 0 106 1,-0.3 -1,-0.1 2,-0.1 50,-0.0 0.626 127.4 62.2 -67.0 -15.5 -2.3 48.3 94.8 56 57 A N T 3 S- 0 0 75 2,-0.2 -1,-0.3 56,-0.0 3,-0.1 0.338 117.2-118.4 -89.7 4.5 -3.9 51.5 96.0 57 58 A L S < S+ 0 0 42 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.822 73.1 120.0 61.0 40.3 -0.3 53.0 95.6 58 59 A E S S- 0 0 38 67,-0.1 -4,-2.3 66,-0.1 -1,-0.2 -0.916 74.8 -94.0-129.1 154.5 0.1 53.9 99.3 59 60 A C E +I 53 0B 4 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.474 61.9 156.3 -63.0 137.1 2.5 52.9 101.9 60 61 A A E -I 52 0B 18 -8,-2.2 -8,-2.6 -2,-0.1 2,-0.1 -0.984 43.2-104.5-162.5 156.5 0.9 50.0 103.8 61 62 A W - 0 0 30 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.406 61.5 -74.8 -78.3 163.3 1.6 46.9 106.0 62 63 A D > - 0 0 40 -12,-0.3 3,-2.5 1,-0.2 -1,-0.2 -0.400 48.6-124.3 -55.1 129.7 1.4 43.4 104.5 63 64 A P T 3 S+ 0 0 129 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.774 109.2 60.5 -51.8 -29.9 -2.5 42.9 104.3 64 65 A A T 3 S+ 0 0 64 2,-0.1 2,-0.3 3,-0.0 -2,-0.1 0.425 79.6 120.6 -80.6 2.1 -2.1 39.7 106.3 65 66 A T < - 0 0 22 -3,-2.5 2,-0.9 1,-0.1 3,-0.1 -0.493 67.6-130.6 -73.3 130.6 -0.7 41.7 109.3 66 67 A N > - 0 0 69 -2,-0.3 4,-1.9 -52,-0.3 5,-0.1 -0.720 24.4-153.8 -74.9 111.2 -2.6 41.5 112.6 67 68 A D H > S+ 0 0 66 -2,-0.9 4,-2.9 1,-0.2 5,-0.2 0.894 86.1 52.7 -57.5 -48.1 -2.6 45.3 113.2 68 69 A A H > S+ 0 0 68 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.911 111.6 46.3 -57.6 -44.0 -2.9 45.3 117.0 69 70 A K H > S+ 0 0 76 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.873 111.3 53.5 -67.4 -34.1 0.1 43.0 117.3 70 71 A A H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.958 108.2 48.5 -63.9 -50.2 2.0 45.1 114.9 71 72 A R H X S+ 0 0 71 -4,-2.9 4,-3.0 1,-0.2 -1,-0.2 0.885 110.1 53.9 -57.8 -37.9 1.4 48.3 116.9 72 73 A D H X S+ 0 0 60 -4,-1.9 4,-2.0 -5,-0.2 -1,-0.2 0.895 108.8 47.3 -65.1 -40.4 2.5 46.4 120.0 73 74 A V H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.943 114.8 46.5 -65.4 -46.1 5.8 45.4 118.4 74 75 A V H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.913 109.7 54.3 -62.4 -41.0 6.4 48.9 117.2 75 76 A N H X S+ 0 0 90 -4,-3.0 4,-2.0 -5,-0.2 -1,-0.2 0.901 105.4 53.6 -61.1 -39.3 5.5 50.4 120.6 76 77 A R H X S+ 0 0 88 -4,-2.0 4,-0.7 2,-0.2 -1,-0.2 0.913 111.0 46.7 -61.0 -41.5 8.1 48.1 122.2 77 78 A L H >< S+ 0 0 0 -4,-1.8 3,-1.6 1,-0.2 4,-0.4 0.959 111.1 50.3 -64.9 -51.0 10.7 49.5 119.8 78 79 A T H >< S+ 0 0 25 -4,-3.1 3,-1.6 1,-0.3 -1,-0.2 0.830 101.9 63.5 -57.3 -30.1 9.6 53.1 120.4 79 80 A A H >< S+ 0 0 65 -4,-2.0 3,-2.1 1,-0.3 -1,-0.3 0.793 86.6 72.2 -66.6 -24.8 9.9 52.5 124.2 80 81 A L G X< S+ 0 0 16 -3,-1.6 3,-2.1 -4,-0.7 4,-0.5 0.728 76.8 80.2 -63.6 -18.5 13.6 51.9 123.8 81 82 A K G X S+ 0 0 56 -3,-1.6 3,-1.1 -4,-0.4 -1,-0.3 0.774 74.7 76.0 -59.1 -21.7 13.9 55.6 123.2 82 83 A A G < S+ 0 0 89 -3,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.833 98.5 44.0 -59.7 -29.0 13.7 55.9 127.0 83 84 A H G < S+ 0 0 74 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.574 122.1 34.3 -92.1 -8.9 17.3 54.7 127.1 84 85 A N X - 0 0 9 -3,-1.1 3,-1.7 -4,-0.5 -1,-0.2 -0.779 58.2-163.1-150.6 100.8 18.7 56.9 124.2 85 86 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.667 94.7 51.5 -60.0 -13.7 17.5 60.4 123.5 86 87 A S T 3 S+ 0 0 55 -43,-0.1 -5,-0.1 -45,-0.1 -45,-0.0 0.600 82.8 118.5 -96.9 -11.8 19.0 60.2 120.0 87 88 A L < - 0 0 0 -3,-1.7 2,-0.4 -6,-0.2 -42,-0.2 -0.231 43.6-167.8 -58.4 138.1 17.4 57.0 119.0 88 89 A R E -c 45 0A 24 -44,-1.4 -42,-2.3 90,-0.0 2,-1.0 -0.997 15.7-148.9-127.5 131.0 15.0 57.0 116.0 89 90 A I E -c 46 0A 0 -2,-0.4 47,-2.7 -44,-0.2 48,-0.6 -0.821 27.5-177.9 -99.5 98.2 12.7 54.1 115.1 90 91 A M E -cd 47 137A 0 -44,-2.2 -42,-3.1 -2,-1.0 2,-0.4 -0.410 17.5-139.5 -84.4 166.0 12.5 54.3 111.3 91 92 A F E -cd 48 138A 0 46,-1.2 48,-2.4 -44,-0.2 2,-0.5 -0.986 12.7-139.6-127.6 141.7 10.3 52.1 109.1 92 93 A S E - d 0 139A 0 -44,-3.4 -41,-3.2 -2,-0.4 2,-0.6 -0.876 6.3-155.2-105.6 133.4 11.5 50.7 105.8 93 94 A I E -cd 51 140A 0 46,-2.7 48,-3.3 -2,-0.5 2,-0.6 -0.902 64.6 -2.0-106.2 121.9 9.3 50.4 102.7 94 95 A G E - d 0 141A 1 -43,-2.9 4,-0.5 -2,-0.6 48,-0.2 -0.891 56.4-178.1 115.4-123.5 10.3 47.8 100.2 95 96 A G > - 0 0 1 46,-3.2 4,-2.4 -2,-0.6 48,-0.4 -0.172 57.1 -66.0 94.0 164.4 13.3 45.5 100.3 96 97 A W H > S+ 0 0 105 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.894 128.0 55.7 -53.7 -51.5 14.2 43.0 97.6 97 98 A Y H 4 S+ 0 0 151 1,-0.2 7,-0.8 2,-0.2 8,-0.3 0.941 117.4 32.0 -50.8 -57.8 11.2 40.6 98.0 98 99 A Y H 4 S+ 0 0 32 -4,-0.5 7,-1.9 5,-0.2 8,-0.3 0.914 130.4 29.6 -68.4 -44.9 8.6 43.3 97.4 99 100 A S H < S+ 0 0 0 -4,-2.4 -2,-0.2 42,-0.2 -3,-0.2 0.417 77.1 115.2-106.6 1.7 10.3 45.6 95.1 100 101 A N S >< S- 0 0 17 -4,-2.3 3,-2.6 -5,-0.2 6,-0.2 -0.248 84.7 -94.0 -65.7 165.2 12.9 44.0 92.8 101 102 A D T 3 S+ 0 0 17 42,-0.4 -1,-0.1 1,-0.3 43,-0.1 0.826 130.2 33.9 -47.6 -32.9 12.1 44.0 89.0 102 103 A L T 3 S+ 0 0 80 4,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.244 95.6 120.5-108.4 13.4 10.5 40.6 89.4 103 104 A G S X S- 0 0 17 -3,-2.6 3,-0.9 -7,-0.1 4,-0.3 -0.248 75.8-104.3 -75.3 167.4 9.1 41.0 92.9 104 105 A V T 3 S+ 0 0 98 -7,-0.8 -6,-0.2 1,-0.2 3,-0.1 0.739 115.3 31.2 -65.7 -25.3 5.4 40.8 93.9 105 106 A S T >> S+ 0 0 13 -7,-1.9 3,-1.2 -8,-0.3 4,-1.1 0.265 79.4 119.4-117.4 14.7 4.7 44.5 94.3 106 107 A H H X> S+ 0 0 31 -3,-0.9 4,-1.9 -8,-0.3 3,-0.7 0.851 71.7 57.2 -45.7 -47.8 7.1 46.0 91.8 107 108 A A H 3> S+ 0 0 55 -4,-0.3 4,-3.0 1,-0.2 -1,-0.3 0.844 100.6 58.6 -54.8 -37.9 4.3 47.6 89.7 108 109 A N H <> S+ 0 0 27 -3,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.864 105.3 48.9 -61.7 -37.4 3.1 49.5 92.7 109 110 A Y H < S+ 0 0 61 -4,-3.0 3,-0.9 1,-0.2 4,-0.4 0.823 104.2 61.6 -72.6 -32.8 3.0 53.4 89.5 112 113 A A H 3< S+ 0 0 0 -4,-2.4 10,-0.3 1,-0.2 3,-0.2 0.834 109.1 41.7 -65.3 -31.8 3.2 55.4 92.8 113 114 A V T 3< S+ 0 0 8 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.391 90.4 97.3 -95.2 3.8 5.9 57.8 91.6 114 115 A K S < S+ 0 0 129 -3,-0.9 -1,-0.2 -4,-0.2 -2,-0.1 0.865 84.7 19.7 -60.9 -47.8 4.3 58.2 88.1 115 116 A T S > S- 0 0 63 -4,-0.4 4,-3.4 -3,-0.2 5,-0.3 -0.882 77.0-108.1-128.8 162.0 2.4 61.5 88.4 116 117 A P H > S+ 0 0 97 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.876 123.5 48.4 -52.8 -34.8 2.2 64.6 90.7 117 118 A A H > S+ 0 0 73 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.915 112.0 45.1 -73.0 -43.3 -1.1 63.1 92.0 118 119 A S H > S+ 0 0 16 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.924 115.2 49.6 -66.9 -42.6 0.3 59.6 92.6 119 120 A R H X S+ 0 0 46 -4,-3.4 4,-3.4 2,-0.2 5,-0.3 0.944 110.7 48.9 -61.2 -48.5 3.4 61.1 94.2 120 121 A A H X S+ 0 0 38 -4,-2.3 4,-2.4 -5,-0.3 -2,-0.2 0.939 114.0 46.4 -56.3 -48.6 1.3 63.4 96.5 121 122 A K H X S+ 0 0 92 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.890 115.3 46.7 -62.3 -39.3 -0.9 60.5 97.5 122 123 A F H X S+ 0 0 5 -4,-2.6 4,-1.9 -10,-0.3 -63,-0.4 0.969 111.7 49.1 -68.4 -51.1 2.1 58.2 98.2 123 124 A A H X S+ 0 0 0 -4,-3.4 4,-1.9 1,-0.2 -2,-0.2 0.881 110.8 52.2 -56.0 -39.5 4.1 60.8 100.1 124 125 A Q H X S+ 0 0 104 -4,-2.4 4,-2.7 -5,-0.3 -1,-0.2 0.930 106.8 52.5 -64.0 -43.8 1.0 61.5 102.3 125 126 A S H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 5,-0.2 0.857 106.8 53.5 -61.8 -33.7 0.6 57.8 103.0 126 127 A C H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.951 112.9 42.3 -65.0 -47.8 4.2 57.6 104.2 127 128 A V H X S+ 0 0 7 -4,-1.9 4,-2.8 2,-0.2 5,-0.2 0.910 114.9 50.6 -66.3 -39.7 3.8 60.5 106.7 128 129 A R H X S+ 0 0 116 -4,-2.7 4,-3.2 2,-0.2 5,-0.2 0.934 111.7 46.8 -63.0 -47.6 0.4 59.2 107.8 129 130 A I H X S+ 0 0 9 -4,-2.6 4,-2.4 -5,-0.2 6,-0.3 0.941 112.3 53.0 -59.8 -43.5 1.8 55.7 108.4 130 131 A M H X>S+ 0 0 0 -4,-2.5 5,-1.8 -5,-0.2 4,-0.8 0.918 115.4 38.1 -57.0 -48.3 4.8 57.4 110.2 131 132 A K H <5S+ 0 0 85 -4,-2.8 -1,-0.2 3,-0.2 -2,-0.2 0.887 114.1 55.7 -71.8 -39.3 2.6 59.4 112.6 132 133 A D H <5S+ 0 0 79 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.926 117.0 32.6 -62.9 -44.5 -0.0 56.7 113.1 133 134 A Y H <5S- 0 0 23 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.554 113.0-111.9 -91.3 -5.5 2.4 54.0 114.3 134 135 A G T <5 + 0 0 33 -4,-0.8 -3,-0.2 -5,-0.3 -45,-0.2 0.732 58.0 159.0 85.6 20.9 4.8 56.4 116.0 135 136 A F < - 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