==== 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 1W1Y . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR D.R.HOUSTON,B.SYNSTAD,V.G.H.EIJSINK,I.EGGLESTON, . 1000 9 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35349.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 656 65.6 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 . 73 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 229 22.9 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 1 3 0 2 0 4 0 0 0 0 2 0 0 1 0 1 0 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 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 3 A T 0 0 181 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 125.8 28.9 64.7 113.5 2 4 A R - 0 0 86 1,-0.1 2,-0.2 41,-0.0 419,-0.1 -0.375 360.0-114.6 -62.9 136.5 27.9 61.3 114.9 3 5 A K - 0 0 42 414,-0.1 394,-0.3 1,-0.1 2,-0.1 -0.483 31.1-112.6 -72.5 143.0 28.1 58.6 112.3 4 6 A A E -a 397 0A 1 392,-3.1 394,-2.8 -2,-0.2 2,-0.4 -0.490 24.7-165.1 -74.1 148.4 24.8 57.1 111.4 5 7 A V E -a 398 0A 0 392,-0.2 38,-2.8 -2,-0.1 39,-2.1 -0.905 12.7-174.2-135.7 98.2 24.3 53.4 112.4 6 8 A I E -ab 399 44A 0 392,-3.2 394,-2.7 -2,-0.4 2,-0.5 -0.863 1.6-175.2-104.6 108.9 21.3 52.2 110.4 7 9 A G E -ab 400 45A 0 37,-2.7 39,-2.2 -2,-0.7 2,-0.2 -0.890 21.2-130.7-110.4 130.1 20.0 48.8 111.2 8 10 A Y E - b 0 46A 0 392,-2.8 395,-3.0 -2,-0.5 2,-0.6 -0.537 11.5-160.8 -73.7 137.1 17.2 47.1 109.4 9 11 A Y E - b 0 47A 2 37,-2.5 39,-2.5 -2,-0.2 2,-0.5 -0.976 19.2-171.5-114.9 109.2 14.5 45.5 111.5 10 12 A F E + b 0 48A 46 -2,-0.6 39,-0.2 37,-0.2 19,-0.1 -0.905 13.2 169.4-109.5 128.3 12.9 43.1 109.2 11 13 A I - 0 0 4 37,-2.1 -2,-0.1 -2,-0.5 16,-0.0 -0.960 26.5-135.5-139.9 117.2 9.7 41.3 110.1 12 14 A P >> - 0 0 30 0, 0.0 4,-1.9 0, 0.0 3,-0.9 -0.311 30.5-106.6 -66.2 158.4 7.7 39.2 107.6 13 15 A T H 3> S+ 0 0 25 1,-0.3 4,-3.2 2,-0.2 52,-0.3 0.877 117.9 56.2 -53.0 -45.1 4.0 39.6 107.5 14 16 A N H 3> S+ 0 0 98 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.815 108.3 49.2 -62.0 -27.6 3.3 36.2 109.2 15 17 A Q H <4 S+ 0 0 34 -3,-0.9 -1,-0.2 2,-0.2 -2,-0.2 0.856 110.6 48.9 -79.2 -35.9 5.5 37.2 112.1 16 18 A I H >< S+ 0 0 4 -4,-1.9 3,-2.0 1,-0.2 -2,-0.2 0.978 111.4 51.2 -63.0 -48.9 3.7 40.5 112.5 17 19 A N H 3< S+ 0 0 40 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.706 122.6 31.2 -61.1 -18.6 0.4 38.6 112.3 18 20 A N T 3< S+ 0 0 95 -4,-0.7 -1,-0.3 -5,-0.2 -2,-0.2 0.012 88.9 171.2-126.8 25.9 1.6 36.2 115.1 19 21 A Y < + 0 0 23 -3,-2.0 2,-0.3 7,-0.1 -3,-0.1 -0.050 3.8 155.8 -48.3 131.6 3.8 38.6 116.9 20 22 A T - 0 0 35 3,-0.1 3,-0.2 -5,-0.1 7,-0.1 -0.972 35.0-156.0-154.7 144.8 5.2 37.4 120.2 21 23 A E S S+ 0 0 55 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.263 90.8 56.3-104.4 7.3 8.3 38.5 122.2 22 24 A T S S+ 0 0 136 1,-0.2 2,-0.2 2,-0.0 -1,-0.1 0.233 93.8 64.1-127.4 17.1 8.6 35.2 124.1 23 25 A D >> - 0 0 72 4,-0.2 3,-2.8 -3,-0.2 4,-2.1 -0.678 50.0-171.9-146.1 93.1 8.8 32.5 121.4 24 26 A T T 34 S+ 0 0 94 1,-0.3 -1,-0.1 -2,-0.2 5,-0.1 0.687 86.8 67.6 -50.4 -24.4 11.8 32.5 119.1 25 27 A S T 34 S+ 0 0 96 2,-0.2 -1,-0.3 1,-0.1 -2,-0.0 0.762 112.3 31.1 -71.6 -23.1 10.1 29.7 117.1 26 28 A V T <4 S+ 0 0 51 -3,-2.8 -2,-0.2 1,-0.3 -1,-0.1 0.858 139.7 14.1 -97.9 -53.6 7.4 32.3 116.0 27 29 A V < - 0 0 0 -4,-2.1 -1,-0.3 1,-0.1 -4,-0.2 -0.902 66.2-169.2-128.2 100.9 9.4 35.5 115.9 28 30 A P S S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.862 85.7 28.5 -56.2 -40.8 13.1 34.9 116.0 29 31 A F S S+ 0 0 18 -19,-0.1 375,-0.1 -5,-0.1 2,-0.1 -0.703 78.0 179.6-128.6 82.1 13.9 38.5 116.6 30 32 A P > - 0 0 4 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.388 45.0-102.6 -77.4 162.1 11.1 40.3 118.4 31 33 A V G > S+ 0 0 3 1,-0.3 3,-2.2 2,-0.2 -10,-0.1 0.765 116.3 69.8 -55.7 -29.2 11.6 44.0 119.2 32 34 A S G 3 S+ 0 0 52 1,-0.3 -1,-0.3 3,-0.0 -11,-0.1 0.723 85.0 70.0 -64.7 -19.5 12.4 43.3 122.9 33 35 A N G < S+ 0 0 35 -3,-2.1 2,-1.5 1,-0.2 -1,-0.3 0.687 79.9 83.3 -70.5 -14.2 15.7 41.8 121.7 34 36 A I S < S- 0 0 3 -3,-2.2 -1,-0.2 -4,-0.3 -3,-0.0 -0.676 78.8-164.8 -90.5 88.1 16.6 45.4 120.9 35 37 A T > - 0 0 49 -2,-1.5 4,-3.5 1,-0.1 5,-0.3 -0.093 36.7 -98.0 -68.4 165.8 17.7 46.3 124.4 36 38 A P H > S+ 0 0 60 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.909 127.0 54.5 -52.2 -39.9 18.3 49.8 125.7 37 39 A A H > S+ 0 0 54 2,-0.2 4,-1.1 1,-0.2 -3,-0.1 0.932 111.5 41.8 -60.0 -49.2 22.0 49.2 125.0 38 40 A K H >> S+ 0 0 13 1,-0.2 4,-1.2 2,-0.2 3,-0.7 0.929 110.6 57.4 -65.6 -43.1 21.4 48.3 121.3 39 41 A A H 3< S+ 0 0 0 -4,-3.5 3,-0.4 1,-0.3 -1,-0.2 0.874 107.7 48.3 -55.0 -36.1 18.8 51.1 120.9 40 42 A K H 3< S+ 0 0 112 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.753 107.0 55.9 -76.0 -24.2 21.6 53.6 122.0 41 43 A Q H << S+ 0 0 35 -4,-1.1 2,-0.3 -3,-0.7 -1,-0.2 0.654 101.0 71.7 -81.1 -15.8 24.1 52.1 119.6 42 44 A L < - 0 0 0 -4,-1.2 -36,-0.2 -3,-0.4 43,-0.1 -0.697 52.7-173.4 -98.8 149.5 21.7 52.7 116.6 43 45 A T S S+ 0 0 10 -38,-2.8 44,-1.9 1,-0.4 2,-0.3 0.612 80.1 19.1-108.9 -24.1 20.8 56.0 115.1 44 46 A H E -bc 6 87A 3 -39,-2.1 -37,-2.7 42,-0.2 2,-0.5 -1.000 56.5-160.3-146.6 142.8 18.2 54.5 112.9 45 47 A I E -bc 7 88A 0 42,-2.8 44,-2.7 -2,-0.3 2,-1.0 -0.993 16.3-150.6-119.5 124.7 16.1 51.4 112.7 46 48 A N E -bc 8 89A 0 -39,-2.2 -37,-2.5 -2,-0.5 2,-0.3 -0.832 11.3-151.7 -96.8 98.8 14.7 50.8 109.2 47 49 A F E -bc 9 90A 2 42,-2.9 44,-3.3 -2,-1.0 2,-0.3 -0.554 30.2-120.8 -66.9 133.1 11.5 48.9 109.8 48 50 A S E +bc 10 91A 0 -39,-2.5 -37,-2.1 -2,-0.3 44,-0.1 -0.989 56.0 14.6-143.3 148.4 10.9 46.7 106.7 49 51 A F E + 0 0 18 42,-0.5 12,-0.4 -2,-0.3 2,-0.2 0.512 44.6 145.1-127.1 148.3 9.1 46.2 104.6 50 52 A L E - c 0 92A 0 41,-3.0 43,-3.1 -3,-0.2 2,-0.2 -0.592 32.8-156.3-103.6 178.0 6.1 48.2 103.3 51 53 A D E -I 59 0B 15 8,-3.2 8,-2.9 41,-0.3 2,-0.5 -0.737 22.3-103.3-144.1-179.0 5.4 48.2 99.6 52 54 A I E -I 58 0B 2 6,-0.3 6,-0.2 -2,-0.2 55,-0.2 -0.993 42.9-152.2-114.5 121.7 3.7 50.2 96.8 53 55 A N > - 0 0 49 4,-2.5 3,-2.1 -2,-0.5 4,-0.1 -0.193 33.4 -89.9 -87.6-176.4 0.4 48.6 96.0 54 56 A S T 3 S+ 0 0 107 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.732 126.4 64.9 -67.3 -19.3 -1.6 48.6 92.7 55 57 A N T 3 S- 0 0 80 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.386 116.1-121.0 -81.2 6.3 -3.3 51.8 93.9 56 58 A L S < S+ 0 0 41 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.837 72.4 120.2 57.2 40.0 0.2 53.2 93.6 57 59 A E S S- 0 0 43 -4,-0.1 -4,-2.5 67,-0.1 -1,-0.2 -0.923 74.8 -97.4-127.9 154.4 0.4 54.2 97.2 58 60 A C E +I 52 0B 1 63,-0.5 2,-0.3 -2,-0.3 -6,-0.3 -0.488 62.1 155.7 -63.5 138.7 2.8 53.2 99.9 59 61 A A E -I 51 0B 15 -8,-2.9 -8,-3.2 -2,-0.2 2,-0.1 -0.993 44.5-100.0-164.8 159.2 1.1 50.5 101.9 60 62 A W - 0 0 27 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.373 62.0 -77.3 -76.5 164.3 1.5 47.5 104.1 61 63 A D > - 0 0 43 -12,-0.4 3,-2.6 1,-0.2 -1,-0.1 -0.469 47.6-123.8 -57.3 129.2 1.3 44.0 102.7 62 64 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.728 109.9 60.7 -53.3 -24.5 -2.6 43.6 102.3 63 65 A A T 3 S+ 0 0 63 2,-0.1 2,-0.2 3,-0.0 -2,-0.1 0.471 80.1 117.8 -82.1 -4.0 -2.4 40.4 104.5 64 66 A T < - 0 0 21 -3,-2.6 2,-1.0 1,-0.1 3,-0.1 -0.458 69.1-130.0 -71.2 135.2 -1.0 42.4 107.4 65 67 A N > - 0 0 67 -52,-0.3 4,-2.6 -2,-0.2 3,-0.4 -0.758 21.5-154.5 -81.3 105.8 -3.0 42.5 110.6 66 68 A D H > S+ 0 0 63 -2,-1.0 4,-2.7 1,-0.2 5,-0.2 0.823 87.0 56.2 -55.8 -36.4 -3.0 46.3 111.1 67 69 A A H > S+ 0 0 68 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.922 112.1 41.8 -64.0 -43.4 -3.5 46.1 114.9 68 70 A K H > S+ 0 0 81 -3,-0.4 4,-2.6 2,-0.2 5,-0.2 0.894 112.0 55.5 -71.2 -36.6 -0.5 43.9 115.4 69 71 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.943 108.0 49.3 -60.4 -43.9 1.6 46.0 112.8 70 72 A R H X S+ 0 0 73 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.896 110.6 51.4 -61.4 -37.5 0.8 49.1 114.9 71 73 A D H X S+ 0 0 56 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.909 109.2 48.2 -66.9 -43.3 1.9 47.3 118.0 72 74 A V H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.943 114.4 46.9 -62.9 -45.7 5.2 46.1 116.5 73 75 A V H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.926 109.6 53.8 -63.2 -41.3 5.9 49.6 115.3 74 76 A N H X S+ 0 0 86 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.890 105.5 53.9 -60.6 -37.7 4.9 51.1 118.7 75 77 A R H X S+ 0 0 85 -4,-2.1 4,-0.6 2,-0.2 -1,-0.2 0.912 110.9 47.2 -62.3 -40.0 7.4 48.8 120.4 76 78 A L H >< S+ 0 0 0 -4,-1.8 3,-1.6 1,-0.2 4,-0.3 0.961 112.3 46.6 -66.6 -49.9 10.1 50.1 118.1 77 79 A T H >< S+ 0 0 29 -4,-2.8 3,-1.7 1,-0.3 -1,-0.2 0.816 102.4 65.4 -64.9 -25.3 9.3 53.8 118.5 78 80 A A H >< S+ 0 0 61 -4,-2.0 3,-1.9 1,-0.3 -1,-0.3 0.789 87.6 72.5 -65.3 -22.7 9.1 53.2 122.3 79 81 A L G XX S+ 0 0 14 -3,-1.6 3,-2.1 -4,-0.6 4,-0.7 0.753 76.4 77.5 -63.0 -22.4 12.8 52.5 121.9 80 82 A K G <4 S+ 0 0 53 -3,-1.7 -1,-0.3 -4,-0.3 6,-0.2 0.728 77.4 73.7 -60.3 -18.4 13.4 56.2 121.4 81 83 A A G <4 S+ 0 0 89 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.822 100.2 45.0 -62.4 -29.3 13.0 56.6 125.2 82 84 A H T <4 S+ 0 0 65 -3,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.695 125.2 29.2 -86.7 -21.8 16.4 55.0 125.4 83 85 A N >< - 0 0 9 -4,-0.7 3,-1.8 -3,-0.2 -1,-0.3 -0.842 59.1-163.9-146.6 104.0 18.0 57.1 122.6 84 86 A P T 3 S+ 0 0 117 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.574 95.8 51.8 -62.5 -10.4 16.8 60.7 121.8 85 87 A S T 3 S+ 0 0 53 -43,-0.1 2,-0.1 2,-0.0 -5,-0.1 0.530 84.2 115.6-101.5 -9.9 18.6 60.5 118.5 86 88 A L < - 0 0 0 -3,-1.8 2,-0.4 -6,-0.2 -42,-0.2 -0.387 45.8-166.4 -67.6 131.5 17.0 57.3 117.4 87 89 A R E -c 44 0A 24 -44,-1.9 -42,-2.8 -2,-0.1 2,-0.9 -0.967 14.9-149.0-118.6 135.3 14.7 57.3 114.4 88 90 A I E -c 45 0A 0 -2,-0.4 47,-3.1 -44,-0.2 48,-0.6 -0.878 27.0-176.5-102.4 99.8 12.4 54.5 113.4 89 91 A M E -cd 46 136A 0 -44,-2.7 -42,-2.9 -2,-0.9 2,-0.4 -0.422 17.6-138.2 -84.9 164.4 12.3 54.7 109.6 90 92 A F E -cd 47 137A 0 46,-1.3 48,-3.0 -44,-0.2 2,-0.5 -0.994 13.9-142.5-125.6 141.3 10.1 52.5 107.5 91 93 A S E -cd 48 138A 0 -44,-3.3 -41,-3.0 -2,-0.4 2,-0.6 -0.865 5.5-152.6-105.1 134.1 11.5 51.0 104.3 92 94 A I E -cd 50 139A 0 46,-3.1 48,-3.5 -2,-0.5 2,-0.6 -0.893 63.7 -6.0-105.8 124.5 9.4 50.6 101.2 93 95 A G E - d 0 140A 0 -43,-3.1 4,-0.4 -2,-0.6 48,-0.2 -0.852 60.0-172.2 110.4-120.2 10.3 47.9 98.8 94 96 A G > - 0 0 0 46,-3.0 4,-2.7 -2,-0.6 48,-0.4 -0.209 53.4 -61.3 98.1 164.5 13.3 45.7 99.1 95 97 A W H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.912 130.2 47.4 -49.4 -54.5 14.7 43.2 96.6 96 98 A Y H 4 S+ 0 0 53 1,-0.2 7,-0.8 2,-0.2 8,-0.3 0.908 118.7 37.5 -63.5 -41.2 11.7 40.9 96.5 97 99 A Y H 4 S+ 0 0 46 -4,-0.4 7,-1.2 5,-0.2 8,-0.3 0.913 129.3 28.8 -73.0 -41.3 9.0 43.5 96.1 98 100 A S H < S+ 0 0 0 -4,-2.7 -3,-0.2 42,-0.2 -2,-0.2 0.554 81.6 111.4-104.7 -10.0 10.8 45.8 93.8 99 101 A N S >< S- 0 0 11 -4,-2.5 3,-2.9 -5,-0.3 6,-0.3 -0.208 86.4 -94.8 -61.8 160.4 13.4 44.0 91.7 100 102 A D T 3 S+ 0 0 17 42,-0.3 -1,-0.1 1,-0.3 6,-0.1 0.801 128.2 35.1 -45.4 -38.7 12.5 44.0 87.9 101 103 A L T 3 S+ 0 0 82 4,-0.1 -1,-0.3 3,-0.0 2,-0.1 0.214 95.4 122.1-103.6 13.6 10.9 40.6 88.2 102 104 A G S X S- 0 0 14 -3,-2.9 3,-1.5 -7,-0.1 4,-0.3 -0.375 76.2-106.5 -77.9 157.6 9.5 41.2 91.7 103 105 A V T 3 S+ 0 0 124 -7,-0.8 3,-0.2 1,-0.3 -6,-0.2 0.839 116.1 31.8 -51.9 -41.0 5.8 40.9 92.6 104 106 A S T >> S+ 0 0 11 -7,-1.2 3,-1.3 -8,-0.3 4,-1.0 0.326 80.8 117.0-104.7 10.9 5.3 44.7 92.9 105 107 A H H X> S+ 0 0 28 -3,-1.5 4,-1.9 -8,-0.3 3,-1.0 0.861 72.5 55.9 -44.1 -51.0 7.7 46.0 90.4 106 108 A A H 3> S+ 0 0 54 -4,-0.3 4,-3.0 1,-0.3 -1,-0.3 0.836 100.9 59.4 -54.5 -35.0 5.1 47.6 88.1 107 109 A N H <> S+ 0 0 26 -3,-1.3 4,-2.3 2,-0.2 -1,-0.3 0.840 105.8 48.6 -64.7 -33.1 3.7 49.7 91.0 108 110 A Y H < S+ 0 0 57 -4,-3.0 3,-0.8 -5,-0.2 4,-0.4 0.830 105.6 61.0 -71.9 -33.9 3.9 53.4 87.7 111 113 A A H 3< S+ 0 0 0 -4,-2.3 10,-0.3 1,-0.2 3,-0.3 0.832 108.3 43.0 -64.8 -30.6 3.9 55.3 91.0 112 114 A V T 3< S+ 0 0 5 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.494 90.5 95.7 -96.2 2.3 6.7 57.7 89.8 113 115 A K S < S+ 0 0 131 -3,-0.8 -1,-0.2 -4,-0.3 -2,-0.1 0.834 84.1 22.4 -60.4 -44.6 5.3 58.2 86.3 114 116 A T S > S- 0 0 62 -4,-0.4 4,-3.0 -3,-0.3 5,-0.3 -0.812 75.9-109.9-128.4 166.4 3.3 61.4 86.6 115 117 A P H > S+ 0 0 98 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.937 122.4 47.6 -58.7 -40.0 3.0 64.5 88.7 116 118 A A H > S+ 0 0 74 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.910 113.3 45.1 -67.3 -42.4 -0.3 63.2 89.9 117 119 A S H > S+ 0 0 15 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.905 115.4 48.1 -69.9 -38.1 1.0 59.7 90.7 118 120 A R H X S+ 0 0 46 -4,-3.0 4,-3.7 2,-0.2 5,-0.3 0.922 112.2 49.4 -65.9 -44.1 4.1 61.1 92.4 119 121 A A H X S+ 0 0 41 -4,-2.6 4,-2.7 -5,-0.3 -2,-0.2 0.939 114.4 44.8 -59.5 -47.2 2.0 63.5 94.4 120 122 A K H X S+ 0 0 86 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.917 116.6 45.5 -63.9 -44.6 -0.3 60.7 95.5 121 123 A F H X S+ 0 0 3 -4,-2.7 4,-1.7 -10,-0.3 -63,-0.5 0.954 113.0 49.6 -64.6 -49.8 2.5 58.3 96.2 122 124 A A H X S+ 0 0 0 -4,-3.7 4,-1.9 1,-0.2 3,-0.3 0.915 110.4 51.6 -54.3 -46.8 4.5 61.0 98.1 123 125 A Q H X S+ 0 0 108 -4,-2.7 4,-2.7 -5,-0.3 -1,-0.2 0.914 106.9 53.4 -57.3 -43.7 1.4 61.9 100.1 124 126 A S H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.825 105.2 54.4 -63.0 -33.1 0.9 58.2 101.1 125 127 A C H X S+ 0 0 0 -4,-1.7 4,-2.7 -3,-0.3 -1,-0.2 0.930 112.7 42.1 -67.4 -43.1 4.4 57.9 102.4 126 128 A V H X S+ 0 0 6 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.924 113.9 51.9 -70.6 -38.6 4.0 60.8 104.7 127 129 A R H X S+ 0 0 121 -4,-2.7 4,-3.1 2,-0.2 5,-0.2 0.924 112.9 45.2 -61.4 -46.3 0.5 59.7 105.7 128 130 A I H X S+ 0 0 3 -4,-2.5 4,-2.5 2,-0.2 6,-0.3 0.939 111.7 53.9 -63.4 -43.9 1.8 56.2 106.6 129 131 A M H X>S+ 0 0 0 -4,-2.7 5,-2.1 1,-0.2 4,-1.2 0.934 116.2 37.3 -55.9 -49.4 4.8 57.8 108.3 130 132 A K H <5S+ 0 0 82 -4,-2.9 -1,-0.2 3,-0.2 -2,-0.2 0.891 113.6 55.5 -71.9 -40.0 2.5 59.9 110.6 131 133 A D H <5S+ 0 0 74 -4,-3.1 -2,-0.2 -5,-0.2 -1,-0.2 0.889 119.0 32.2 -63.1 -37.6 -0.2 57.3 111.0 132 134 A Y H <5S- 0 0 18 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.600 111.9-112.3 -97.8 -9.5 2.2 54.7 112.4 133 135 A G T <5 + 0 0 31 -4,-1.2 -3,-0.2 -5,-0.3 -45,-0.2 0.750 57.0 158.5 89.8 23.3 4.7 57.0 114.1 134 136 A F < - 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