==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-JUN-04 1W1P . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR D.R.HOUSTON,B.SYNSTAD,V.G.H.EIJSINK,I.EGGLESTON, . 997 4 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37802.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 651 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 10.2 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 . 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 . 68 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 223 22.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.6 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 5 0 3 0 4 1 1 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 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 2 6 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 2 A S 0 0 173 0, 0.0 2,-0.4 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 4.6 33.3 64.9 116.3 2 3 A T - 0 0 124 1,-0.1 3,-0.1 3,-0.0 0, 0.0 -0.693 360.0-101.6 -77.2 135.1 29.7 64.4 115.1 3 4 A R - 0 0 88 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 -0.336 36.4-117.0 -60.5 137.7 28.6 61.0 116.3 4 5 A K - 0 0 43 414,-0.1 394,-0.3 1,-0.1 393,-0.1 -0.578 31.6-112.3 -75.1 138.3 28.8 58.4 113.6 5 6 A A E -a 398 0A 2 392,-2.6 394,-3.0 -2,-0.3 2,-0.4 -0.414 25.2-163.3 -70.1 146.4 25.4 56.9 112.8 6 7 A V E -a 399 0A 0 392,-0.2 38,-2.4 -2,-0.1 39,-2.0 -0.885 12.2-173.8-133.8 99.0 24.9 53.3 113.7 7 8 A I E -ab 400 45A 0 392,-3.1 394,-2.4 -2,-0.4 2,-0.5 -0.848 2.5-175.8-104.8 109.9 21.9 52.0 111.8 8 9 A G E -ab 401 46A 0 37,-2.5 39,-2.2 -2,-0.7 2,-0.3 -0.897 20.6-132.4-109.8 132.6 20.7 48.5 112.5 9 10 A Y E - b 0 47A 0 392,-2.3 395,-2.8 -2,-0.5 2,-0.6 -0.599 11.6-161.0 -79.1 135.7 17.8 46.8 110.7 10 11 A Y E - b 0 48A 3 37,-2.4 39,-2.4 -2,-0.3 2,-0.5 -0.949 17.6-174.2-113.7 106.0 15.2 45.1 112.8 11 12 A F E + b 0 49A 76 -2,-0.6 39,-0.2 37,-0.2 19,-0.1 -0.893 11.3 170.6-109.7 129.9 13.4 42.7 110.5 12 13 A I - 0 0 5 37,-1.7 5,-0.1 -2,-0.5 -2,-0.0 -0.954 28.2-130.6-139.5 118.3 10.4 40.7 111.5 13 14 A P >> - 0 0 31 0, 0.0 3,-1.9 0, 0.0 4,-1.3 -0.329 29.1-111.5 -63.4 145.9 8.3 38.6 109.2 14 15 A T H >> S+ 0 0 29 1,-0.3 4,-2.8 2,-0.2 3,-0.7 0.860 116.5 57.4 -44.3 -48.1 4.6 39.1 109.3 15 16 A N H 34 S+ 0 0 100 1,-0.3 -1,-0.3 2,-0.2 4,-0.2 0.772 106.1 51.4 -61.4 -22.9 3.9 35.6 110.8 16 17 A Q H <4 S+ 0 0 36 -3,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.787 109.5 49.2 -83.0 -27.4 6.2 36.5 113.6 17 18 A I H X< S+ 0 0 4 -4,-1.3 3,-2.5 -3,-0.7 -2,-0.2 0.973 108.4 52.3 -70.6 -54.6 4.3 39.7 114.3 18 19 A N T 3< S+ 0 0 45 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.595 123.9 30.7 -57.3 -10.3 1.0 38.0 114.3 19 20 A N T 3 S+ 0 0 95 -5,-0.3 -1,-0.3 -4,-0.2 -2,-0.2 0.124 88.7 165.1-134.5 19.4 2.4 35.6 116.8 20 21 A Y < + 0 0 16 -3,-2.5 2,-0.3 7,-0.1 -3,-0.1 0.040 2.8 152.5 -42.9 144.0 4.8 37.8 118.6 21 22 A T - 0 0 33 -5,-0.1 -2,-0.1 3,-0.0 -1,-0.0 -0.930 38.2-151.5-168.2 155.3 6.2 36.7 121.9 22 23 A E S S+ 0 0 59 -2,-0.3 3,-0.1 9,-0.1 -2,-0.1 0.160 90.5 61.5-121.8 16.5 9.4 37.4 123.8 23 24 A T S S+ 0 0 133 1,-0.2 2,-0.3 2,-0.0 -1,-0.1 0.375 94.5 58.6-122.9 0.8 9.5 34.1 125.7 24 25 A D >> - 0 0 80 4,-0.2 3,-2.8 1,-0.1 4,-1.7 -0.658 51.2-172.1-142.1 90.5 9.7 31.5 122.9 25 26 A T T 34 S+ 0 0 98 1,-0.3 -1,-0.1 -2,-0.3 5,-0.1 0.751 83.4 71.7 -42.1 -38.8 12.6 31.5 120.4 26 27 A S T 34 S+ 0 0 96 1,-0.2 -1,-0.3 2,-0.2 -2,-0.0 0.813 114.4 26.0 -53.5 -29.7 11.0 28.8 118.3 27 28 A V T <4 S+ 0 0 54 -3,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.848 136.9 22.8-101.4 -50.1 8.5 31.4 117.2 28 29 A V < - 0 0 1 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 -0.808 65.2-177.8-124.1 89.4 10.2 34.8 117.6 29 30 A P S S+ 0 0 28 0, 0.0 -1,-0.2 0, 0.0 -4,-0.1 0.866 80.9 31.0 -51.6 -44.5 13.9 34.2 117.4 30 31 A F S S- 0 0 23 -19,-0.1 375,-0.1 -5,-0.1 -8,-0.1 -0.683 77.9-179.1-124.5 81.7 14.8 37.9 117.9 31 32 A P > - 0 0 6 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.304 42.1-107.8 -72.9 162.1 12.2 39.7 120.1 32 33 A V G > S+ 0 0 4 1,-0.3 3,-2.2 2,-0.2 -10,-0.1 0.798 115.5 69.3 -60.2 -30.5 12.5 43.4 120.9 33 34 A S G 3 S+ 0 0 59 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.670 85.1 70.6 -62.7 -16.7 13.5 42.6 124.5 34 35 A N G < S+ 0 0 49 -3,-1.9 2,-1.6 1,-0.2 -1,-0.3 0.679 79.3 80.9 -74.2 -15.3 16.7 41.2 123.1 35 36 A I S < S- 0 0 4 -3,-2.2 -1,-0.2 -4,-0.3 5,-0.1 -0.655 79.7-166.4 -89.5 79.5 17.6 44.8 122.3 36 37 A T > - 0 0 54 -2,-1.6 4,-2.3 1,-0.1 3,-0.3 -0.070 36.5 -96.6 -62.0 167.1 18.7 45.5 125.9 37 38 A P H > S+ 0 0 60 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.881 126.3 58.4 -54.5 -39.6 19.3 49.1 127.2 38 39 A A H > S+ 0 0 54 1,-0.2 4,-0.7 2,-0.2 3,-0.1 0.933 109.2 43.4 -57.9 -44.6 23.0 48.6 126.5 39 40 A K H >> S+ 0 0 27 -3,-0.3 3,-0.8 1,-0.2 4,-0.6 0.877 107.9 57.3 -70.7 -37.0 22.3 47.9 122.8 40 41 A A H >< S+ 0 0 0 -4,-2.3 3,-0.6 1,-0.2 -1,-0.2 0.848 105.9 53.1 -63.6 -29.7 19.8 50.7 122.4 41 42 A K H 3< S+ 0 0 106 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.696 104.5 53.6 -77.5 -20.4 22.5 53.1 123.5 42 43 A Q H << S+ 0 0 36 -3,-0.8 2,-0.3 -4,-0.7 -1,-0.2 0.512 101.6 74.2 -91.3 -5.7 25.0 51.9 120.9 43 44 A L << - 0 0 0 -4,-0.6 -36,-0.2 -3,-0.6 43,-0.1 -0.730 50.9-175.5-103.4 154.1 22.5 52.5 118.1 44 45 A T S S+ 0 0 10 -38,-2.4 44,-2.0 1,-0.4 2,-0.3 0.553 79.5 21.4-114.5 -28.6 21.4 55.8 116.7 45 46 A H E -bc 7 88A 4 -39,-2.0 -37,-2.5 42,-0.2 2,-0.5 -0.999 55.6-164.1-143.5 143.5 18.8 54.3 114.3 46 47 A I E -bc 8 89A 0 42,-2.3 44,-2.2 -2,-0.3 2,-1.0 -0.996 17.2-149.6-124.6 119.1 16.8 51.1 114.1 47 48 A N E -bc 9 90A 0 -39,-2.2 -37,-2.4 -2,-0.5 2,-0.2 -0.781 12.1-152.4 -90.7 97.9 15.2 50.5 110.7 48 49 A F E -bc 10 91A 2 42,-2.7 44,-3.4 -2,-1.0 2,-0.3 -0.544 32.6-113.5 -67.9 134.4 12.0 48.5 111.4 49 50 A S E +bc 11 92A 1 -39,-2.4 -37,-1.7 -2,-0.2 44,-0.1 -0.982 54.2 4.2-143.6 153.7 11.3 46.5 108.3 50 51 A F E + 0 0 28 42,-0.5 12,-0.3 -2,-0.3 2,-0.3 0.615 43.5 151.6-125.9 156.1 9.6 45.9 106.0 51 52 A L E - c 0 93A 0 41,-2.3 43,-3.1 -3,-0.2 2,-0.2 -0.694 28.0-153.7-113.4 173.6 6.5 47.8 104.8 52 53 A D E -I 60 0B 18 8,-2.7 8,-2.2 -2,-0.3 2,-0.5 -0.660 20.9-106.6-135.2-172.4 5.4 47.9 101.2 53 54 A I E -I 59 0B 5 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.995 41.1-147.2-121.6 116.8 3.6 50.0 98.7 54 55 A N > - 0 0 48 4,-1.8 3,-1.9 -2,-0.5 8,-0.0 -0.035 33.8 -90.4 -77.7-176.0 0.2 48.4 97.9 55 56 A S T 3 S+ 0 0 106 1,-0.3 -1,-0.1 2,-0.1 50,-0.0 0.741 126.5 67.5 -66.7 -20.3 -1.8 48.4 94.6 56 57 A N T 3 S- 0 0 73 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.390 112.5-123.7 -78.3 2.2 -3.4 51.5 96.0 57 58 A L S < S+ 0 0 35 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.753 72.6 114.1 59.9 30.7 0.1 53.1 95.6 58 59 A E S S- 0 0 42 67,-0.1 -4,-1.8 66,-0.1 -1,-0.2 -0.885 77.3 -92.2-125.5 158.7 0.4 54.2 99.2 59 60 A C E +I 53 0B 0 63,-0.5 2,-0.3 -2,-0.3 -6,-0.2 -0.445 61.9 151.3 -66.2 144.0 2.7 53.1 101.9 60 61 A A E -I 52 0B 16 -8,-2.2 -8,-2.7 -2,-0.1 66,-0.0 -0.983 43.3 -98.8-170.5 159.7 1.2 50.2 103.9 61 62 A W - 0 0 31 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.233 59.4 -76.0 -77.8 171.6 1.7 47.1 106.0 62 63 A D > - 0 0 41 -12,-0.3 3,-2.7 1,-0.1 -1,-0.2 -0.559 46.0-125.5 -67.9 128.8 1.5 43.6 104.7 63 64 A P T 3 S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.856 108.1 56.6 -43.2 -47.5 -2.2 42.9 104.4 64 65 A A T 3 S+ 0 0 67 2,-0.1 2,-0.2 -3,-0.0 -2,-0.1 0.449 83.1 118.0 -69.9 1.4 -2.1 39.7 106.5 65 66 A T < - 0 0 22 -3,-2.7 2,-0.9 1,-0.1 3,-0.1 -0.509 67.1-131.9 -74.2 135.7 -0.6 41.7 109.4 66 67 A N > - 0 0 81 -52,-0.2 4,-2.2 -2,-0.2 3,-0.4 -0.783 19.0-152.1 -84.9 111.5 -2.6 41.9 112.6 67 68 A D H > S+ 0 0 64 -2,-0.9 4,-2.7 1,-0.2 5,-0.3 0.898 89.3 53.8 -53.8 -50.7 -2.5 45.6 113.3 68 69 A A H > S+ 0 0 73 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.888 111.6 48.5 -52.5 -41.1 -2.8 45.5 117.2 69 70 A K H > S+ 0 0 76 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.943 110.6 49.7 -63.4 -50.6 0.2 43.2 117.2 70 71 A A H X S+ 0 0 0 -4,-2.2 4,-3.2 1,-0.2 5,-0.2 0.951 109.7 50.2 -53.7 -56.4 2.3 45.4 114.8 71 72 A R H X S+ 0 0 74 -4,-2.7 4,-3.4 1,-0.2 -1,-0.2 0.883 110.4 51.4 -52.3 -41.3 1.6 48.6 116.9 72 73 A D H X S+ 0 0 58 -4,-1.7 4,-1.9 -5,-0.3 -1,-0.2 0.913 110.9 46.8 -64.8 -42.5 2.7 46.7 120.0 73 74 A V H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 3,-0.4 0.976 115.5 46.6 -60.5 -54.2 5.9 45.5 118.4 74 75 A V H X S+ 0 0 0 -4,-3.2 4,-3.0 1,-0.3 5,-0.3 0.916 110.7 51.9 -54.1 -46.8 6.6 49.0 117.2 75 76 A N H X S+ 0 0 82 -4,-3.4 4,-1.8 1,-0.3 -1,-0.3 0.827 106.0 54.7 -62.1 -32.1 5.7 50.5 120.6 76 77 A R H X S+ 0 0 89 -4,-1.9 4,-0.5 -3,-0.4 -1,-0.3 0.923 111.3 47.1 -66.1 -38.9 8.2 48.1 122.2 77 78 A L H >< S+ 0 0 0 -4,-2.0 3,-2.2 1,-0.2 4,-0.3 0.986 113.7 43.6 -65.2 -58.2 10.8 49.5 119.7 78 79 A T H >< S+ 0 0 30 -4,-3.0 3,-2.0 1,-0.3 4,-0.2 0.813 102.8 69.3 -58.3 -27.9 10.0 53.2 120.3 79 80 A A H >< S+ 0 0 60 -4,-1.8 3,-1.6 -5,-0.3 -1,-0.3 0.769 85.9 70.6 -59.9 -24.9 9.9 52.5 124.0 80 81 A L G XX S+ 0 0 16 -3,-2.2 3,-2.5 -4,-0.5 4,-0.6 0.718 75.2 80.4 -66.9 -20.4 13.6 52.0 123.7 81 82 A K G X4 S+ 0 0 55 -3,-2.0 3,-0.6 -4,-0.3 -1,-0.3 0.753 74.8 76.7 -58.9 -18.9 14.1 55.7 123.2 82 83 A A G <4 S+ 0 0 90 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.772 97.6 45.5 -62.5 -22.3 13.8 55.9 127.0 83 84 A H G <4 S+ 0 0 72 -3,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.671 124.8 25.4 -93.3 -19.0 17.4 54.6 127.1 84 85 A N X< - 0 0 9 -4,-0.6 3,-1.4 -3,-0.6 -1,-0.3 -0.868 61.1-159.9-151.9 108.4 18.9 56.8 124.4 85 86 A P T 3 S+ 0 0 114 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.470 93.9 54.7 -70.1 -3.2 17.5 60.2 123.5 86 87 A S T 3 S+ 0 0 61 -43,-0.1 2,-0.1 -5,-0.1 -5,-0.1 0.524 81.5 116.6-105.2 -6.0 19.2 60.2 120.1 87 88 A L < - 0 0 1 -3,-1.4 2,-0.4 -6,-0.2 -42,-0.2 -0.363 46.8-165.9 -65.8 132.6 17.7 56.9 119.1 88 89 A R E -c 45 0A 24 -44,-2.0 -42,-2.3 -2,-0.1 2,-0.9 -0.974 14.0-148.7-120.6 131.5 15.4 57.0 116.1 89 90 A I E -c 46 0A 0 -2,-0.4 47,-3.2 -44,-0.2 48,-0.6 -0.842 25.9-176.5-100.2 103.0 13.0 54.2 115.1 90 91 A M E -cd 47 137A 0 -44,-2.2 -42,-2.7 -2,-0.9 2,-0.4 -0.424 17.8-138.6 -88.7 167.9 12.8 54.4 111.3 91 92 A F E -cd 48 138A 0 46,-1.4 48,-2.6 -44,-0.2 2,-0.4 -0.999 14.1-142.4-129.6 135.0 10.5 52.3 109.2 92 93 A S E -cd 49 139A 0 -44,-3.4 -41,-2.3 -2,-0.4 2,-0.5 -0.834 5.9-155.3-102.0 136.0 11.8 50.8 105.9 93 94 A I E -cd 51 140A 0 46,-2.7 48,-3.1 -2,-0.4 2,-0.6 -0.927 63.2 -1.1-108.9 122.8 9.6 50.5 102.8 94 95 A G E - d 0 141A 1 -43,-3.1 4,-0.5 -2,-0.5 48,-0.2 -0.894 57.3-175.5 114.1-121.4 10.6 47.8 100.3 95 96 A G > - 0 0 1 46,-2.9 4,-2.3 -2,-0.6 48,-0.4 -0.231 55.3 -68.2 97.0 166.3 13.5 45.5 100.4 96 97 A W H > S+ 0 0 96 1,-0.2 4,-2.1 3,-0.2 -1,-0.2 0.906 128.2 57.3 -59.9 -45.3 14.6 43.0 97.8 97 98 A Y H 4 S+ 0 0 149 2,-0.2 7,-0.9 1,-0.2 8,-0.2 0.932 118.0 29.5 -53.6 -52.4 11.6 40.7 98.2 98 99 A Y H 4 S+ 0 0 33 -4,-0.5 7,-1.3 5,-0.2 8,-0.6 0.945 129.3 33.6 -75.8 -47.9 8.9 43.4 97.5 99 100 A S H < S+ 0 0 0 -4,-2.3 -3,-0.2 42,-0.3 -2,-0.2 0.497 78.0 115.3 -93.2 -8.6 10.8 45.8 95.2 100 101 A N S >< S- 0 0 16 -4,-2.1 3,-3.5 -5,-0.3 6,-0.3 -0.232 83.8 -98.4 -60.5 157.0 13.2 43.9 92.9 101 102 A D T 3 S+ 0 0 19 42,-0.4 -1,-0.1 1,-0.3 43,-0.1 0.816 128.9 35.9 -42.4 -39.4 12.4 44.0 89.1 102 103 A L T 3 S+ 0 0 92 4,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.134 97.1 122.5-103.2 18.1 10.8 40.6 89.4 103 104 A G S X S- 0 0 14 -3,-3.5 3,-0.9 1,-0.1 4,-0.3 -0.361 74.1-107.8 -80.4 161.6 9.4 41.2 92.9 104 105 A V T 3 S+ 0 0 96 -7,-0.9 3,-0.3 1,-0.2 -6,-0.1 0.871 115.0 30.0 -56.6 -42.6 5.7 41.0 94.0 105 106 A S T >> S+ 0 0 11 -7,-1.3 3,-1.5 -8,-0.2 4,-1.1 0.369 80.8 118.5-104.2 10.9 5.0 44.6 94.4 106 107 A H H <> S+ 0 0 31 -3,-0.9 4,-1.9 -8,-0.6 3,-0.4 0.801 73.2 56.6 -43.3 -42.1 7.5 46.0 91.9 107 108 A A H 3> S+ 0 0 54 -3,-0.3 4,-2.8 -4,-0.3 -1,-0.3 0.871 100.2 58.5 -61.2 -38.5 4.7 47.6 89.8 108 109 A N H <> S+ 0 0 25 -3,-1.5 4,-2.8 2,-0.2 -1,-0.2 0.872 106.5 48.1 -59.4 -37.8 3.5 49.6 92.8 109 110 A Y H X S+ 0 0 3 -4,-1.1 4,-1.3 -3,-0.4 -1,-0.2 0.935 112.2 48.9 -68.9 -45.7 6.9 51.3 93.2 110 111 A V H < S+ 0 0 32 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.912 119.7 37.6 -58.9 -45.5 7.0 52.1 89.5 111 112 A N H >< S+ 0 0 70 -4,-2.8 3,-1.5 1,-0.2 4,-0.5 0.847 103.9 68.6 -76.9 -35.8 3.5 53.6 89.5 112 113 A A H 3< S+ 0 0 0 -4,-2.8 10,-0.3 -5,-0.3 3,-0.3 0.863 110.0 35.9 -52.9 -38.4 3.7 55.2 92.9 113 114 A V T 3< S+ 0 0 8 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.380 89.2 102.5 -96.9 2.9 6.2 57.8 91.6 114 115 A K S < S+ 0 0 150 -3,-1.5 -1,-0.2 -4,-0.2 -2,-0.1 0.841 86.9 9.3 -54.8 -42.3 4.7 58.1 88.1 115 116 A T S > S- 0 0 63 -4,-0.5 4,-3.7 -3,-0.3 5,-0.2 -0.927 76.6-101.1-141.4 166.3 3.0 61.5 88.6 116 117 A P H > S+ 0 0 95 0, 0.0 4,-3.2 0, 0.0 5,-0.3 0.892 122.2 49.3 -51.4 -42.0 2.5 64.5 90.9 117 118 A A H > S+ 0 0 74 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.962 114.0 42.5 -65.1 -51.7 -0.8 63.0 92.1 118 119 A S H > S+ 0 0 15 2,-0.2 4,-3.5 1,-0.2 -1,-0.2 0.928 117.0 50.6 -60.5 -42.4 0.6 59.5 92.8 119 120 A R H X S+ 0 0 47 -4,-3.7 4,-3.8 2,-0.2 5,-0.3 0.960 112.0 43.8 -60.3 -54.7 3.7 61.1 94.3 120 121 A A H X S+ 0 0 42 -4,-3.2 4,-2.8 -5,-0.2 5,-0.2 0.916 116.4 49.9 -57.1 -41.9 1.8 63.5 96.6 121 122 A K H X S+ 0 0 101 -4,-2.8 4,-1.7 -5,-0.3 -2,-0.2 0.941 115.2 42.7 -63.1 -45.3 -0.5 60.5 97.5 122 123 A F H X S+ 0 0 5 -4,-3.5 4,-2.0 -10,-0.3 3,-0.5 0.984 115.6 47.7 -63.0 -56.9 2.4 58.3 98.2 123 124 A A H >X S+ 0 0 0 -4,-3.8 4,-2.1 1,-0.3 3,-0.6 0.930 110.8 51.6 -48.4 -55.5 4.4 60.9 100.1 124 125 A Q H 3X S+ 0 0 107 -4,-2.8 4,-2.1 -5,-0.3 -1,-0.3 0.847 108.2 52.6 -54.7 -35.9 1.4 61.8 102.2 125 126 A S H 3X S+ 0 0 0 -4,-1.7 4,-2.4 -3,-0.5 -1,-0.3 0.878 105.8 54.8 -69.7 -33.7 0.9 58.1 103.0 126 127 A C H S+ 0 0 0 -4,-2.3 5,-1.8 -5,-0.2 4,-1.1 0.971 116.0 38.5 -52.2 -59.9 5.2 57.5 110.3 131 132 A K H <5S+ 0 0 83 -4,-2.7 3,-0.4 1,-0.2 -2,-0.2 0.917 115.1 54.3 -59.7 -46.1 3.0 59.7 112.6 132 133 A D H <5S+ 0 0 84 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.896 117.5 32.4 -58.9 -45.5 0.3 57.0 113.1 133 134 A Y H <5S- 0 0 22 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.500 113.8-111.7 -92.3 -3.3 2.6 54.2 114.3 134 135 A G T <5 + 0 0 34 -4,-1.1 -3,-0.2 -3,-0.4 -45,-0.2 0.673 58.6 157.3 85.3 18.7 5.0 56.6 116.0 135 136 A F < - 0 0 3 -5,-1.8 -45,-0.2 -6,-0.4 -1,-0.2 -0.231 40.0-140.0 -71.3 166.5 8.1 56.1 113.8 136 137 A D S S- 0 0 1 -47,-3.2 43,-1.4 1,-0.2 2,-0.3 0.400 72.2 -5.8-109.6 0.1 10.9 58.8 113.6 137 138 A G E -de 90 179A 0 -48,-0.6 -46,-1.4 41,-0.2 2,-0.5 -0.975 65.2-101.8-179.6 169.9 11.6 58.7 109.9 138 139 A V E -de 91 180A 0 41,-2.9 43,-2.3 -2,-0.3 2,-0.5 -0.920 25.4-173.6-113.1 125.8 11.1 57.2 106.5 139 140 A D E -de 92 181A 0 -48,-2.6 -46,-2.7 -2,-0.5 2,-0.6 -0.981 8.7-159.7-118.5 125.9 13.6 54.8 104.9 140 141 A I E -de 93 182A 6 41,-2.8 43,-1.2 -2,-0.5 2,-0.5 -0.926 10.3-177.3-112.5 120.3 13.0 53.7 101.4 141 142 A D E +d 94 0A 0 -48,-3.1 -46,-2.9 -2,-0.6 2,-0.8 -0.573 14.0 162.9-112.4 67.4 14.6 50.5 100.1 142 143 A W - 0 0 7 -2,-0.5 2,-0.7 -48,-0.2 -46,-0.1 -0.764 35.0-138.6 -87.6 114.8 13.6 50.2 96.4 143 144 A E S S- 0 0 10 -2,-0.8 -42,-0.4 -48,-0.4 41,-0.1 -0.721 77.4 -22.9-109.7 83.3 16.0 47.7 94.8 144 145 A Y - 0 0 14 -2,-0.7 -1,-0.3 -44,-0.2 2,-0.2 0.687 48.5-154.1-151.3 161.4 16.1 49.5 92.5 145 146 A P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.494 38.2-132.7 -71.9 141.8 14.5 52.3 90.3 146 147 A Q >> - 0 0 18 -2,-0.2 3,-3.7 48,-0.1 4,-1.0 -0.660 31.8 -86.8 -97.4 153.5 15.7 52.2 86.7 147 148 A A H >> S+ 0 0 37 1,-0.3 3,-0.7 -2,-0.3 4,-0.5 0.653 126.4 45.0 -18.9 -57.8 16.9 55.1 84.6 148 149 A A H 34 S+ 0 0 88 837,-0.4 4,-0.3 1,-0.2 -1,-0.3 0.723 113.6 50.0 -71.1 -20.5 13.4 56.2 83.4 149 150 A E H <> S+ 0 0 33 -3,-3.7 4,-2.5 1,-0.1 -1,-0.2 0.560 89.4 86.8 -92.4 -9.6 11.9 55.9 86.9 150 151 A V H S+ 0 0 10 -4,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.929 112.5 50.0 -69.4 -45.7 9.9 60.2 89.6 153 154 A F H X S+ 0 0 9 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.964 113.2 48.0 -54.3 -54.1 11.8 58.6 92.4 154 155 A I H X S+ 0 0 4 -4,-3.6 4,-2.1 1,-0.2 -1,-0.2 0.904 111.3 48.5 -54.4 -46.9 13.7 61.8 92.9 155 156 A A H X S+ 0 0 19 -4,-2.4 4,-1.7 -5,-0.3 -1,-0.2 0.839 109.6 54.6 -65.6 -30.4 10.6 63.9 92.8 156 157 A A H X S+ 0 0 4 -4,-2.4 4,-2.3 -3,-0.2 -1,-0.2 0.919 107.3 48.9 -68.3 -42.7 9.0 61.6 95.4 157 158 A L H X S+ 0 0 1 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.905 109.3 52.0 -63.0 -42.8 11.9 62.0 97.8 158 159 A Q H X S+ 0 0 93 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.883 110.2 50.4 -60.8 -38.7 11.8 65.8 97.5 159 160 A E H X S+ 0 0 74 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.912 110.7 48.0 -65.4 -44.7 8.1 65.6 98.3 160 161 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.900 110.3 52.5 -64.6 -38.3 8.7 63.4 101.3 161 162 A R H X S+ 0 0 39 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.947 108.5 51.1 -62.3 -47.0 11.4 65.8 102.5 162 163 A T H X S+ 0 0 62 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.945 113.3 43.7 -54.2 -54.4 9.1 68.8 102.2 163 164 A L H X S+ 0 0 20 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.918 114.0 50.0 -60.2 -45.7 6.3 67.1 104.3 164 165 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 14,-0.3 0.943 109.4 50.6 -59.4 -49.4 8.7 65.7 106.9 165 166 A N H X S+ 0 0 78 -4,-2.9 4,-1.5 1,-0.3 -1,-0.2 0.897 112.0 48.4 -57.8 -39.1 10.4 69.1 107.4 166 167 A Q H X S+ 0 0 114 -4,-2.0 4,-2.4 -5,-0.3 -1,-0.3 0.888 111.3 50.7 -66.8 -37.8 7.0 70.6 107.8 167 168 A Q H X S+ 0 0 44 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.855 103.7 57.5 -68.8 -35.3 6.1 67.9 110.3 168 169 A T H <>S+ 0 0 7 -4,-2.7 5,-3.0 2,-0.2 6,-0.3 0.906 110.4 45.5 -59.4 -42.7 9.2 68.4 112.4 169 170 A I H ><5S+ 0 0 110 -4,-1.5 3,-2.0 -5,-0.2 -2,-0.2 0.975 112.3 49.6 -64.7 -54.3 8.1 72.0 112.9 170 171 A T H 3<5S+ 0 0 106 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.790 117.3 42.3 -55.5 -30.3 4.5 71.1 113.7 171 172 A D T 3<5S- 0 0 53 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.359 108.2-122.7-101.9 7.0 5.7 68.5 116.2 172 173 A G T < 5 + 0 0 48 -3,-2.0 3,-0.3 -4,-0.2 -3,-0.2 0.867 62.5 144.4 54.8 40.8 8.5 70.7 117.7 173 174 A R > < + 0 0 50 -5,-3.0 3,-1.7 1,-0.2 -4,-0.1 -0.026 13.8 129.8 -99.5 29.3 11.1 68.1 116.8 174 175 A Q T 3 S+ 0 0 121 -6,-0.3 -1,-0.2 1,-0.3 -5,-0.1 0.863 74.6 52.4 -49.9 -40.2 13.9 70.5 116.0 175 176 A A T 3 S+ 0 0 105 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.669 128.1 19.7 -72.3 -17.6 16.3 68.6 118.3 176 177 A L S < S- 0 0 26 -3,-1.7 -1,-0.3 -8,-0.1 -2,-0.2 -0.438 89.5-163.0-150.5 65.2 15.5 65.2 116.6 177 178 A P - 0 0 42 0, 0.0 -3,-0.1 0, 0.0 -12,-0.1 -0.029 31.2 -96.9 -50.0 149.9 14.0 66.1 113.1 178 179 A Y - 0 0 8 -14,-0.3 2,-0.3 -13,-0.1 -41,-0.2 -0.456 51.1-146.0 -67.6 146.3 12.1 63.5 111.2 179 180 A Q E -e 137 0A 11 -43,-1.4 -41,-2.9 -3,-0.1 2,-0.4 -0.819 18.3-154.4-122.1 164.5 14.5 61.9 108.7 180 181 A L E +e 138 0A 0 -2,-0.3 26,-3.0 -43,-0.2 27,-0.9 -1.000 24.5 157.6-134.8 129.6 14.5 60.4 105.3 181 182 A T E -ef 139 207A 1 -43,-2.3 -41,-2.8 -2,-0.4 2,-0.3 -0.929 20.8-153.1-143.3 165.8 17.0 57.8 104.1 182 183 A I E -ef 140 208A 5 25,-1.1 27,-2.8 -2,-0.3 2,-0.6 -0.977 25.1-118.2-141.0 154.4 17.3 55.1 101.4 183 184 A A E - f 0 209A 3 -43,-1.2 2,-0.3 -2,-0.3 27,-0.2 -0.853 42.6-156.5 -87.6 123.5 19.2 51.8 101.1 184 185 A G E - f 0 210A 0 25,-3.2 27,-3.2 -2,-0.6 7,-0.1 -0.727 23.5 -90.5-106.0 156.9 21.5 52.4 98.1 185 186 A A E - f 0 211A 0 -2,-0.3 27,-0.1 25,-0.2 -1,-0.1 -0.341 29.5-161.3 -58.8 141.0 23.1 50.0 95.7 186 187 A G + 0 0 5 25,-0.6 2,-0.3 27,-0.2 83,-0.2 0.200 69.0 61.0-111.2 14.5 26.6 49.0 97.0 187 188 A G S > S- 0 0 14 82,-0.1 4,-2.5 1,-0.1 3,-0.5 -0.998 84.2-118.8-144.4 138.9 27.9 47.7 93.7 188 189 A A H > S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.2 7,-0.1 0.797 105.1 63.7 -44.0 -42.3 28.4 49.4 90.3 189 190 A F H 4 S+ 0 0 47 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.947 115.2 27.3 -54.1 -59.7 26.0 47.1 88.4 190 191 A F H >4 S+ 0 0 78 -3,-0.5 3,-1.8 1,-0.2 4,-0.3 0.852 118.2 62.4 -70.5 -32.7 22.8 48.1 90.2 191 192 A L H >X S+ 0 0 0 -4,-2.5 3,-1.8 1,-0.3 4,-1.7 0.894 89.2 69.5 -59.4 -38.5 24.3 51.6 91.0 192 193 A S T 3< S+ 0 0 8 -4,-3.0 795,-0.4 1,-0.3 4,-0.3 0.614 83.0 75.2 -57.3 -11.3 24.5 52.3 87.2 193 194 A R T <4 S+ 0 0 16 -3,-1.8 -1,-0.3 -4,-0.2 -43,-0.2 0.831 120.9 3.8 -71.0 -30.7 20.7 52.5 87.2 194 195 A Y T X4 S+ 0 0 7 -3,-1.8 3,-2.4 -4,-0.3 -2,-0.2 0.333 94.1 115.6-135.1 3.7 20.6 56.0 88.8 195 196 A Y G >< S+ 0 0 0 -4,-1.7 3,-1.7 1,-0.3 4,-0.2 0.820 71.3 61.4 -47.1 -42.3 24.3 56.9 89.2 196 197 A S G 3 S+ 0 0 40 -4,-0.3 -1,-0.3 1,-0.3 3,-0.2 0.740 110.4 41.8 -61.9 -21.0 24.1 59.9 86.9 197 198 A K G <> S+ 0 0 54 -3,-2.4 4,-2.2 1,-0.1 -1,-0.3 0.031 73.7 122.6-115.8 28.1 21.5 61.5 89.2 198 199 A L H <> S+ 0 0 0 -3,-1.7 4,-3.2 1,-0.2 5,-0.3 0.921 71.6 58.1 -50.7 -51.2 23.1 60.7 92.6 199 200 A A H > S+ 0 0 38 -4,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.933 109.8 42.8 -47.8 -53.9 23.3 64.4 93.6 200 201 A Q H 4 S+ 0 0 91 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.855 114.9 50.7 -63.4 -36.4 19.5 64.8 93.2 201 202 A I H < S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.902 115.0 41.9 -68.1 -40.7 18.8 61.5 94.9 202 203 A V H >< S+ 0 0 1 -4,-3.2 3,-1.3 -5,-0.2 -2,-0.2 0.708 95.5 81.4 -79.5 -20.9 21.0 62.3 97.9 203 204 A A T 3< S+ 0 0 62 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.1 0.925 95.7 40.8 -54.8 -50.5 19.9 66.0 98.2 204 205 A P T 3 S+ 0 0 9 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 0.540 103.4 92.3 -77.5 -0.4 16.7 65.3 100.1 205 206 A L < - 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