==== 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 24-JUN-04 1W1V . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR D.R.HOUSTON,B.SYNSTAD,V.G.H.EIJSINK,I.EGGLESTON, . 995 4 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37146.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 642 64.5 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 . 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 . 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 . 224 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.5 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 3 0 3 1 2 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 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 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 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.4 29.4 64.3 114.5 2 4 A R - 0 0 89 1,-0.1 2,-0.2 395,-0.0 419,-0.0 -0.306 360.0-115.2 -60.0 137.6 28.4 60.9 115.8 3 5 A K - 0 0 43 414,-0.1 394,-0.3 1,-0.1 2,-0.1 -0.563 29.9-113.7 -75.3 142.4 28.5 58.1 113.1 4 6 A A E -a 397 0A 2 392,-2.5 394,-2.6 -2,-0.2 2,-0.4 -0.450 24.4-165.4 -72.7 144.2 25.1 56.6 112.2 5 7 A V E -a 398 0A 0 392,-0.2 38,-2.8 -2,-0.1 39,-2.3 -0.909 13.0-174.9-133.3 103.8 24.7 53.0 113.2 6 8 A I E -ab 399 44A 1 392,-2.6 394,-2.8 -2,-0.4 2,-0.5 -0.896 2.9-176.1-112.2 110.7 21.6 51.7 111.3 7 9 A G E -ab 400 45A 0 37,-2.4 39,-2.2 -2,-0.6 2,-0.3 -0.872 20.7-130.9-111.6 131.9 20.4 48.2 111.9 8 10 A Y E - b 0 46A 0 392,-2.4 395,-2.6 -2,-0.5 2,-0.6 -0.563 11.2-162.2 -77.6 139.8 17.5 46.6 110.1 9 11 A Y E - b 0 47A 3 37,-2.8 39,-2.5 -2,-0.3 2,-0.5 -0.961 18.1-175.3-118.4 105.9 14.8 44.9 112.1 10 12 A F E + b 0 48A 72 -2,-0.6 39,-0.2 37,-0.2 394,-0.1 -0.884 9.2 172.8-106.6 135.9 13.1 42.5 109.7 11 13 A I - 0 0 5 37,-1.9 -2,-0.0 -2,-0.5 5,-0.0 -0.961 26.7-129.8-145.1 120.2 10.0 40.5 110.6 12 14 A P >> - 0 0 26 0, 0.0 4,-1.8 0, 0.0 3,-1.1 -0.321 29.2-110.0 -65.0 152.2 7.9 38.5 108.3 13 15 A T H 3> S+ 0 0 27 1,-0.3 4,-3.1 2,-0.2 52,-0.3 0.862 117.9 56.8 -51.8 -38.6 4.1 38.9 108.2 14 16 A N H 34 S+ 0 0 97 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.841 107.0 49.2 -64.9 -30.7 3.6 35.5 109.8 15 17 A Q H <4 S+ 0 0 35 -3,-1.1 3,-0.3 2,-0.2 -1,-0.2 0.843 112.4 46.3 -77.5 -33.6 5.8 36.4 112.7 16 18 A I H >< S+ 0 0 4 -4,-1.8 3,-2.3 1,-0.2 -2,-0.2 0.967 111.5 52.6 -68.2 -50.4 4.0 39.7 113.3 17 19 A N T 3< S+ 0 0 47 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.597 123.3 30.2 -60.6 -10.8 0.6 37.9 113.0 18 20 A N T 3 S+ 0 0 94 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.2 -0.009 90.4 173.1-135.7 25.9 1.8 35.4 115.6 19 21 A Y < + 0 0 10 -3,-2.3 2,-0.3 7,-0.1 -3,-0.1 -0.041 5.0 154.7 -49.0 130.1 4.1 37.8 117.6 20 22 A T - 0 0 36 -5,-0.1 3,-0.2 3,-0.1 7,-0.2 -0.978 35.5-159.5-156.4 142.1 5.6 36.5 120.8 21 23 A E S S+ 0 0 62 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.301 90.0 59.5-104.2 7.0 8.7 37.3 122.8 22 24 A T S S+ 0 0 130 1,-0.2 2,-0.2 2,-0.0 -1,-0.1 0.300 96.5 58.4-118.4 7.6 8.8 34.0 124.7 23 25 A D >> - 0 0 79 -3,-0.2 3,-3.2 4,-0.2 4,-1.6 -0.583 50.4-174.1-145.1 85.9 9.1 31.5 121.9 24 26 A T T 34 S+ 0 0 79 1,-0.3 -1,-0.1 2,-0.2 5,-0.0 0.641 84.4 72.1 -47.6 -18.2 12.0 31.6 119.5 25 27 A S T 34 S+ 0 0 94 2,-0.1 -1,-0.3 1,-0.1 -2,-0.0 0.818 110.2 29.3 -70.6 -28.4 10.4 28.8 117.6 26 28 A V T <4 S+ 0 0 56 -3,-3.2 -2,-0.2 1,-0.3 -1,-0.1 0.872 139.1 17.9 -94.7 -50.8 7.7 31.3 116.4 27 29 A V < - 0 0 1 -4,-1.6 -1,-0.3 -7,-0.2 -4,-0.2 -0.900 67.6-166.5-124.4 98.1 9.6 34.6 116.4 28 30 A P S S+ 0 0 26 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.867 82.9 27.5 -54.3 -38.1 13.4 34.0 116.4 29 31 A F S S- 0 0 20 -5,-0.0 375,-0.1 3,-0.0 -8,-0.1 -0.702 76.8-176.7-130.7 82.9 14.3 37.6 117.3 30 32 A P > - 0 0 7 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.298 42.6-103.9 -73.8 164.3 11.6 39.5 119.2 31 33 A V G > S+ 0 0 3 1,-0.3 3,-2.8 2,-0.2 -10,-0.0 0.843 115.5 72.1 -58.3 -33.4 12.0 43.2 120.1 32 34 A S G 3 S+ 0 0 54 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.746 84.5 68.7 -54.9 -22.3 12.8 42.3 123.7 33 35 A N G < S+ 0 0 39 -3,-1.9 2,-1.4 1,-0.2 -1,-0.3 0.679 79.6 84.1 -72.3 -14.2 16.2 41.0 122.5 34 36 A I S < S- 0 0 4 -3,-2.8 -1,-0.2 -4,-0.3 -3,-0.0 -0.711 77.1-163.8 -90.1 91.3 17.1 44.6 121.8 35 37 A T > - 0 0 52 -2,-1.4 4,-3.2 1,-0.1 5,-0.2 -0.160 34.3-100.2 -71.9 166.8 18.3 45.5 125.2 36 38 A P H > S+ 0 0 59 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.914 125.5 54.3 -54.0 -43.5 18.8 49.0 126.6 37 39 A A H > S+ 0 0 56 1,-0.2 4,-0.8 2,-0.2 -3,-0.1 0.904 111.4 43.1 -59.4 -41.9 22.5 48.5 126.0 38 40 A K H >> S+ 0 0 28 1,-0.2 4,-0.8 2,-0.2 3,-0.8 0.887 109.5 57.6 -71.8 -38.1 21.9 47.6 122.3 39 41 A A H >< S+ 0 0 0 -4,-3.2 3,-0.6 1,-0.3 -1,-0.2 0.868 105.4 52.2 -60.0 -33.2 19.4 50.4 121.9 40 42 A K H 3< S+ 0 0 112 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.740 104.4 55.9 -73.5 -22.5 22.1 52.8 123.0 41 43 A Q H << S+ 0 0 37 -3,-0.8 2,-0.3 -4,-0.8 -1,-0.2 0.577 99.7 72.5 -86.5 -10.6 24.5 51.5 120.4 42 44 A L << - 0 0 0 -4,-0.8 -36,-0.2 -3,-0.6 43,-0.1 -0.757 52.0-172.9-100.5 147.5 22.1 52.1 117.5 43 45 A T S S+ 0 0 11 -38,-2.8 44,-1.5 1,-0.4 2,-0.3 0.597 80.5 17.9-105.5 -26.8 21.2 55.5 116.0 44 46 A H E -bc 6 87A 3 -39,-2.3 -37,-2.4 42,-0.2 2,-0.4 -1.000 55.7-162.0-145.3 147.9 18.6 54.0 113.8 45 47 A I E -bc 7 88A 0 42,-2.3 44,-2.4 -2,-0.3 2,-1.0 -0.998 17.2-149.7-123.4 123.6 16.5 50.8 113.5 46 48 A N E -bc 8 89A 1 -39,-2.2 -37,-2.8 -2,-0.4 2,-0.3 -0.834 11.0-150.4 -97.0 103.2 14.9 50.3 110.1 47 49 A F E -bc 9 90A 2 42,-2.9 44,-3.2 -2,-1.0 2,-0.3 -0.584 32.0-118.5 -69.5 131.5 11.7 48.4 110.6 48 50 A S E +bc 10 91A 0 -39,-2.5 -37,-1.9 -2,-0.3 44,-0.1 -0.988 55.3 10.5-142.2 147.7 11.1 46.3 107.5 49 51 A F E + 0 0 28 42,-0.5 12,-0.3 -2,-0.3 43,-0.2 0.523 44.1 148.7-129.9 149.9 9.3 45.8 105.3 50 52 A L E - c 0 92A 0 41,-3.0 43,-2.9 -3,-0.2 2,-0.2 -0.543 30.4-152.7-103.7 176.0 6.3 47.8 104.1 51 53 A D E -I 59 0B 13 8,-2.9 8,-2.8 41,-0.2 2,-0.5 -0.698 19.2-107.9-138.6-176.8 5.3 47.9 100.4 52 54 A I E -I 58 0B 4 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.998 40.8-149.1-118.9 126.1 3.6 50.0 97.8 53 55 A N > - 0 0 46 4,-2.4 3,-2.7 -2,-0.5 4,-0.2 -0.283 32.6 -91.5 -92.9 178.5 0.2 48.6 96.7 54 56 A S T 3 S+ 0 0 108 1,-0.3 -1,-0.1 2,-0.2 50,-0.0 0.718 126.0 64.9 -62.2 -17.9 -1.8 48.7 93.5 55 57 A N T 3 S- 0 0 82 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.407 115.8-121.2 -83.1 4.6 -3.5 51.8 94.9 56 58 A L S < S+ 0 0 38 -3,-2.7 2,-0.3 1,-0.2 -2,-0.2 0.845 72.1 119.6 58.8 40.3 0.0 53.3 94.6 57 59 A E S S- 0 0 35 -4,-0.2 -4,-2.4 67,-0.1 -1,-0.2 -0.922 74.2 -96.2-129.4 155.4 0.3 54.1 98.3 58 60 A C E +I 52 0B 3 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.510 61.4 154.5 -66.8 137.5 2.7 53.0 101.0 59 61 A A E -I 51 0B 19 -8,-2.8 -8,-2.9 -2,-0.2 2,-0.1 -0.996 43.7 -99.9-165.3 158.0 1.1 50.2 102.9 60 62 A W - 0 0 27 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.348 63.2 -72.4 -76.7 164.0 1.6 47.1 105.0 61 63 A D > - 0 0 36 -12,-0.3 3,-2.6 1,-0.2 -1,-0.2 -0.350 48.5-122.3 -52.5 131.0 1.4 43.5 103.5 62 64 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.722 111.8 54.3 -54.1 -19.8 -2.3 43.0 102.8 63 65 A A T 3 S+ 0 0 65 2,-0.1 2,-0.1 3,-0.0 -2,-0.1 0.420 81.2 118.9 -94.7 -1.3 -2.2 40.0 105.1 64 66 A T < - 0 0 24 -3,-2.6 2,-1.0 1,-0.1 3,-0.1 -0.409 67.4-128.2 -69.3 141.4 -0.8 41.8 108.1 65 67 A N >> - 0 0 78 -52,-0.3 4,-2.2 1,-0.2 3,-0.9 -0.809 22.0-154.6 -88.0 101.1 -2.8 41.8 111.3 66 68 A D H 3> S+ 0 0 62 -2,-1.0 4,-2.5 1,-0.3 5,-0.2 0.814 88.0 53.1 -49.0 -42.0 -2.7 45.6 112.0 67 69 A A H 3> S+ 0 0 73 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.869 111.7 46.3 -65.9 -34.2 -3.2 45.4 115.7 68 70 A K H <> S+ 0 0 72 -3,-0.9 4,-1.8 2,-0.2 -2,-0.2 0.897 111.8 52.5 -72.2 -37.5 -0.3 43.0 116.0 69 71 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.883 107.3 51.9 -63.6 -41.8 1.8 45.2 113.8 70 72 A R H X S+ 0 0 75 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.888 108.5 51.1 -63.2 -39.5 1.1 48.3 115.9 71 73 A D H X S+ 0 0 52 -4,-1.4 4,-1.7 2,-0.2 -1,-0.2 0.873 109.8 48.5 -67.8 -37.0 2.2 46.5 119.0 72 74 A V H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.951 113.8 47.3 -66.6 -47.6 5.5 45.3 117.5 73 75 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.3 0.932 109.4 53.8 -60.7 -44.5 6.2 48.9 116.3 74 76 A N H X S+ 0 0 87 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.877 105.4 54.0 -58.5 -35.3 5.2 50.3 119.7 75 77 A R H X S+ 0 0 86 -4,-1.7 4,-0.7 2,-0.2 -1,-0.2 0.903 109.9 48.1 -64.8 -38.0 7.7 48.0 121.3 76 78 A L H >< S+ 0 0 0 -4,-1.7 3,-1.4 1,-0.2 4,-0.3 0.959 111.5 47.7 -67.6 -49.2 10.4 49.3 119.0 77 79 A T H >< S+ 0 0 29 -4,-2.8 3,-1.4 1,-0.3 -1,-0.2 0.780 100.8 67.4 -65.1 -21.8 9.6 53.0 119.6 78 80 A A H >< S+ 0 0 61 -4,-1.6 3,-2.0 -5,-0.3 -1,-0.3 0.800 86.5 70.7 -65.9 -26.7 9.6 52.3 123.4 79 81 A L G X< S+ 0 0 16 -3,-1.4 3,-2.2 -4,-0.7 4,-0.5 0.732 77.2 78.5 -63.5 -20.2 13.3 51.7 123.1 80 82 A K G < S+ 0 0 56 -3,-1.4 3,-0.4 -4,-0.3 -1,-0.3 0.678 76.0 75.8 -62.4 -16.2 13.8 55.4 122.5 81 83 A A G < S+ 0 0 86 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.828 98.9 44.6 -63.0 -28.9 13.4 55.7 126.3 82 84 A H S < S+ 0 0 74 -3,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.596 123.4 30.8 -91.6 -12.6 16.9 54.4 126.5 83 85 A N > - 0 0 9 -4,-0.5 3,-1.5 -3,-0.4 -1,-0.3 -0.803 58.6-163.8-152.9 104.4 18.5 56.5 123.8 84 86 A P T 3 S+ 0 0 115 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.515 94.6 54.1 -66.1 -5.2 17.2 60.0 122.9 85 87 A S T 3 S+ 0 0 58 -43,-0.1 2,-0.1 2,-0.0 -5,-0.1 0.570 84.0 114.7-104.1 -10.5 19.1 59.9 119.6 86 88 A L < - 0 0 1 -3,-1.5 2,-0.4 -6,-0.2 -42,-0.2 -0.324 44.9-169.1 -65.8 136.6 17.4 56.7 118.5 87 89 A R E -c 44 0A 24 -44,-1.5 -42,-2.3 -2,-0.1 2,-0.9 -0.986 16.1-149.7-125.7 133.5 15.0 56.7 115.5 88 90 A I E -c 45 0A 0 -2,-0.4 47,-3.2 45,-0.2 48,-0.6 -0.875 26.4-176.4-102.6 104.1 12.8 53.9 114.4 89 91 A M E -cd 46 136A 0 -44,-2.4 -42,-2.9 -2,-0.9 2,-0.4 -0.456 17.5-136.7 -89.2 165.3 12.5 54.3 110.6 90 92 A F E -cd 47 137A 0 46,-1.3 48,-2.5 -44,-0.2 2,-0.4 -0.987 14.1-140.5-125.0 141.4 10.3 52.1 108.5 91 93 A S E -cd 48 138A 0 -44,-3.2 -41,-3.0 -2,-0.4 -42,-0.5 -0.878 6.8-156.7-105.0 132.5 11.5 50.6 105.1 92 94 A I E +cd 50 139A 0 46,-2.6 48,-3.5 -2,-0.4 2,-0.5 -0.918 63.8 4.6-106.3 126.4 9.5 50.3 102.0 93 95 A G E - d 0 140A 0 -43,-2.9 4,-0.4 -2,-0.5 48,-0.2 -0.908 56.3-177.2 114.9-124.6 10.5 47.8 99.4 94 96 A G > - 0 0 1 46,-2.8 4,-2.3 -2,-0.5 48,-0.4 -0.236 54.9 -72.4 96.7 162.4 13.2 45.2 99.7 95 97 A W H > S+ 0 0 104 1,-0.2 4,-2.4 2,-0.2 -1,-0.1 0.940 127.4 57.2 -58.8 -50.8 14.3 42.7 97.0 96 98 A Y H 4 S+ 0 0 150 1,-0.2 7,-0.8 2,-0.2 8,-0.3 0.913 117.7 30.6 -49.0 -53.5 11.2 40.5 97.3 97 99 A Y H 4 S+ 0 0 32 -4,-0.4 7,-1.7 5,-0.2 8,-0.3 0.900 130.1 30.8 -74.1 -42.8 8.7 43.3 96.7 98 100 A S H < S+ 0 0 0 -4,-2.3 -3,-0.2 42,-0.2 -2,-0.2 0.462 78.0 114.8-103.0 -6.2 10.6 45.6 94.4 99 101 A N S >< S- 0 0 19 -4,-2.4 3,-2.8 -5,-0.2 6,-0.3 -0.237 85.3 -95.3 -61.9 160.0 13.1 43.8 92.2 100 102 A D T 3 S+ 0 0 17 42,-0.4 -1,-0.1 1,-0.3 43,-0.1 0.810 128.7 34.2 -45.0 -37.1 12.3 43.9 88.4 101 103 A L T 3 S+ 0 0 83 4,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.217 95.4 125.4-106.8 15.9 10.5 40.6 88.7 102 104 A G S X S- 0 0 15 -3,-2.8 3,-1.4 -7,-0.1 4,-0.3 -0.339 74.4-106.4 -76.7 157.5 9.2 41.0 92.2 103 105 A V T 3 S+ 0 0 96 -7,-0.8 -6,-0.2 1,-0.3 3,-0.1 0.735 116.7 30.7 -53.0 -30.6 5.5 40.7 93.2 104 106 A S T >> S+ 0 0 14 -7,-1.7 3,-1.4 -8,-0.3 4,-0.9 0.325 81.2 117.7-115.3 11.9 5.0 44.5 93.6 105 107 A H H X> S+ 0 0 30 -3,-1.4 4,-1.8 -8,-0.3 3,-0.9 0.823 71.7 55.3 -47.5 -47.5 7.4 46.0 91.1 106 108 A A H 3> S+ 0 0 55 -4,-0.3 4,-3.0 1,-0.3 -1,-0.3 0.803 100.1 62.3 -60.3 -29.3 4.9 47.7 88.8 107 109 A N H <> S+ 0 0 30 -3,-1.4 4,-2.2 2,-0.2 -1,-0.3 0.842 104.6 47.7 -64.0 -33.5 3.5 49.6 91.8 108 110 A Y H < S+ 0 0 57 -4,-3.0 3,-0.8 1,-0.2 4,-0.4 0.825 105.0 62.0 -75.0 -31.9 3.6 53.5 88.6 111 113 A A H 3< S+ 0 0 0 -4,-2.2 10,-0.3 1,-0.2 3,-0.2 0.820 108.6 42.0 -66.2 -28.7 3.7 55.4 91.9 112 114 A V T 3< S+ 0 0 8 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.428 90.2 96.5 -97.0 1.9 6.5 57.8 90.8 113 115 A K S < S+ 0 0 120 -3,-0.8 -1,-0.2 -4,-0.3 -2,-0.1 0.873 84.7 22.6 -58.2 -48.2 5.0 58.3 87.3 114 116 A T S > S- 0 0 66 -4,-0.4 4,-3.3 -3,-0.2 5,-0.3 -0.865 75.3-110.3-129.1 161.4 3.1 61.6 87.7 115 117 A P H > S+ 0 0 96 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.888 122.6 46.1 -51.1 -38.0 2.9 64.7 89.9 116 118 A A H > S+ 0 0 71 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.881 111.9 47.5 -74.0 -38.9 -0.4 63.3 91.2 117 119 A S H > S+ 0 0 16 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.887 114.0 49.7 -70.0 -36.0 0.8 59.7 91.8 118 120 A R H X S+ 0 0 45 -4,-3.3 4,-3.8 2,-0.2 5,-0.3 0.941 109.7 49.7 -67.4 -44.7 3.9 61.1 93.5 119 121 A A H X S+ 0 0 35 -4,-2.1 4,-2.5 -5,-0.3 5,-0.2 0.930 113.7 46.2 -59.8 -45.3 1.8 63.4 95.8 120 122 A K H X S+ 0 0 91 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.913 115.6 46.8 -64.5 -40.1 -0.5 60.6 96.7 121 123 A F H X S+ 0 0 4 -4,-2.4 4,-1.8 -10,-0.3 -63,-0.4 0.970 112.5 47.9 -68.2 -48.8 2.4 58.3 97.3 122 124 A A H X S+ 0 0 0 -4,-3.8 4,-2.0 1,-0.2 3,-0.3 0.922 111.1 52.1 -57.0 -44.0 4.4 60.8 99.4 123 125 A Q H X S+ 0 0 93 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.901 106.8 53.1 -60.3 -40.2 1.4 61.7 101.5 124 126 A S H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.851 105.8 54.2 -65.8 -31.7 0.8 58.0 102.2 125 127 A C H X S+ 0 0 0 -4,-1.8 4,-2.3 -3,-0.3 -1,-0.2 0.932 112.0 43.2 -68.1 -44.0 4.4 57.6 103.4 126 128 A V H X S+ 0 0 6 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.890 112.5 52.9 -69.0 -34.5 4.0 60.5 105.9 127 129 A R H X S+ 0 0 123 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.930 111.3 46.3 -65.1 -45.1 0.6 59.3 107.0 128 130 A I H X S+ 0 0 16 -4,-2.2 4,-2.2 2,-0.2 6,-0.4 0.926 111.2 53.4 -62.7 -44.5 2.0 55.8 107.7 129 131 A M H X>S+ 0 0 0 -4,-2.3 5,-1.9 -5,-0.2 4,-1.2 0.962 115.1 39.6 -55.1 -52.4 4.9 57.3 109.5 130 132 A K H <5S+ 0 0 86 -4,-2.7 -2,-0.2 3,-0.2 -1,-0.2 0.897 113.8 52.4 -65.7 -43.4 2.7 59.4 111.8 131 133 A D H <5S+ 0 0 87 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.882 118.3 35.6 -64.4 -39.0 -0.0 56.8 112.4 132 134 A Y H <5S- 0 0 21 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.610 112.2-111.9 -93.9 -8.6 2.4 54.1 113.5 133 135 A G T <5 + 0 0 33 -4,-1.2 -45,-0.2 -5,-0.3 -3,-0.2 0.689 58.2 157.3 91.1 18.9 4.9 56.3 115.4 134 136 A F < - 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0 0 55 -2,-0.3 2,-1.2 22,-0.2 21,-0.1 -0.501 42.9-125.1 -69.8 132.4 44.7 59.2 69.1 736 241 B N > - 0 0 0 18,-0.2 3,-1.7 -2,-0.2 4,-0.1 -0.714 25.9-170.7 -86.1 99.1 41.1 59.2 67.7 737 242 B A G > S+ 0 0 0 -2,-1.2 3,-2.4 1,-0.3 4,-0.2 0.689 74.1 78.3 -63.6 -20.4 39.8 62.6 68.8 738 243 B L G > S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.773 79.7 73.7 -62.8 -19.0 36.3 61.9 67.7 739 244 B R G < S+ 0 0 18 -3,-1.7 -489,-1.9 1,-0.3 -1,-0.3 0.658 97.0 49.9 -63.4 -17.3 36.1 59.8 71.0 740 245 B E G < S+ 0 0 7 -3,-2.4 -1,-0.3 -491,-0.2 -2,-0.2 0.354 83.3 112.9-104.2 1.1 36.0 63.2 72.7 741 246 B A S < S- 0 0 7 -3,-1.6 2,-2.0 -4,-0.2 3,-0.3 -0.399 83.2-101.7 -71.9 153.5 33.2 64.9 70.7 742 247 B N S S+ 0 0 130 -54,-0.3 -1,-0.1 1,-0.2 -2,-0.1 -0.518 73.5 133.4 -80.0 81.2 29.9 65.6 72.6 743 248 B L - 0 0 29 -2,-2.0 -1,-0.2 -4,-0.1 -495,-0.1 0.734 61.4-131.6-102.1 -29.5 28.0 62.7 71.2 744 249 B G + 0 0 52 -3,-0.3 2,-0.3 1,-0.3 -2,-0.1 0.814 56.0 144.5 77.6 29.8 26.3 61.2 74.3 745 250 B W - 0 0 41 -497,-0.2 -1,-0.3 1,-0.1 -498,-0.1 -0.703 50.9-108.8 -98.6 155.4 27.4 57.7 73.4 746 251 B S > - 0 0 17 -2,-0.3 4,-2.9 1,-0.1 5,-0.3 -0.240 35.2 -99.9 -76.9 170.7 28.4 55.0 75.9 747 252 B W H > S+ 0 0 34 -505,-1.6 4,-2.5 1,-0.2 5,-0.2 0.915 125.5 49.2 -57.0 -43.2 32.0 53.9 76.4 748 253 B E H > S+ 0 0 38 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.893 111.6 48.7 -63.7 -42.6 31.3 50.8 74.2 749 254 B E H > S+ 0 0 30 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.907 112.7 47.3 -64.7 -43.3 29.7 52.8 71.5 750 255 B L H X S+ 0 0 3 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.916 113.5 48.1 -63.6 -42.9 32.6 55.3 71.4 751 256 B T H < S+ 0 0 36 -4,-2.5 -2,-0.2 -5,-0.3 -1,-0.2 0.892 113.4 47.3 -65.2 -41.9 35.2 52.5 71.4 752 257 B R H < S+ 0 0 83 -4,-2.4 186,-1.5 -5,-0.2 -1,-0.2 0.880 117.9 41.8 -66.6 -40.6 33.4 50.6 68.6 753 258 B A H < S+ 0 0 0 -4,-2.2 -2,-0.2 184,-0.3 184,-0.2 0.854 121.9 38.7 -75.5 -35.8 33.0 53.8 66.5 754 259 B F S < S- 0 0 0 -4,-2.5 -1,-0.2 -5,-0.2 -18,-0.2 -0.640 72.2-163.6-122.9 74.9 36.5 55.2 67.1 755 260 B P - 0 0 43 0, 0.0 -16,-0.1 0, 0.0 182,-0.1 -0.264 30.2-123.4 -52.3 142.2 39.2 52.6 67.2 756 261 B S S S+ 0 0 39 1,-0.2 2,-0.2 -21,-0.1 -21,-0.1 -0.974 83.1 25.3-154.9 135.2 42.3 54.2 68.8 757 262 B P S S+ 0 0 85 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 0.603 90.8 168.5 -70.1 161.9 45.1 54.6 68.1 758 263 B F B -E 734 0K 12 -24,-2.4 -24,-2.8 -2,-0.2 2,-0.6 -0.883 40.8 -91.4-139.6 170.9 44.3 54.6 64.4 759 264 B S - 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0 0 11 -3,-1.4 2,-0.2 -5,-0.2 -1,-0.2 -0.919 55.7-147.7-106.6 106.6 25.3 62.1 55.9 776 281 B P >> - 0 0 55 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.509 13.1-134.8 -77.3 140.9 24.9 60.8 52.3 777 282 B S G >4 S+ 0 0 33 1,-0.3 3,-1.8 -2,-0.2 116,-0.9 0.878 101.6 68.2 -59.5 -36.7 27.9 59.5 50.5 778 283 B A G 34 S+ 0 0 60 1,-0.3 -1,-0.3 114,-0.3 114,-0.1 0.677 99.0 49.2 -57.0 -21.9 26.9 61.4 47.4 779 284 B K G <4 S+ 0 0 50 -3,-1.6 -75,-2.6 -76,-0.1 2,-0.5 0.594 89.5 99.5 -93.9 -9.8 27.6 64.8 49.1 780 285 B I E << -a 704 0H 0 -3,-1.8 113,-2.6 -4,-0.5 114,-0.8 -0.636 54.5-168.2 -83.1 124.7 31.1 63.7 50.3 781 286 B V E -ab 705 894H 0 -77,-2.7 -75,-2.9 -2,-0.5 2,-0.6 -0.950 15.6-136.2-115.7 127.9 33.9 64.9 48.2 782 287 B M E -ab 706 895H 0 112,-2.3 114,-2.4 -2,-0.5 2,-0.2 -0.719 17.5-147.5 -84.2 119.7 37.4 63.6 48.6 783 288 B G E - b 0 896H 0 -77,-1.4 114,-0.2 -2,-0.6 -76,-0.0 -0.547 15.3-172.5 -82.9 147.9 40.1 66.3 48.6 784 289 B V E - b 0 897H 0 112,-2.1 114,-1.5 -2,-0.2 2,-0.3 -0.981 21.2-118.9-135.9 151.9 43.6 65.5 47.1 785 290 B P E - 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