==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-OCT-01 1GOI . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR G.KOLSTAD,B.SYNSTAD,V.G.H.EIJSINK,D.M.F.VAN AALTEN . 993 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37893.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 647 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 98 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 8.5 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 . 65 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 118 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 229 23.1 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 4 5 3 4 0 3 1 2 1 3 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 2 4 10 0 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 3 A T 0 0 183 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 125.6 29.7 64.7 115.0 2 4 A R - 0 0 93 1,-0.1 2,-0.3 395,-0.0 419,-0.1 -0.331 360.0-115.9 -61.3 137.7 28.6 61.4 116.3 3 5 A K - 0 0 40 414,-0.1 394,-0.3 1,-0.1 -1,-0.1 -0.530 30.0-112.6 -73.1 138.5 28.7 58.6 113.7 4 6 A A E -a 397 0A 3 392,-2.8 394,-2.6 -2,-0.3 2,-0.4 -0.444 24.5-165.1 -65.0 141.5 25.3 57.1 112.8 5 7 A V E -a 398 0A 0 392,-0.2 38,-2.8 -2,-0.1 39,-2.0 -0.919 13.5-175.2-129.9 101.3 24.9 53.4 113.8 6 8 A I E -ab 399 44A 0 392,-2.7 394,-2.4 -2,-0.4 2,-0.5 -0.887 2.0-174.7-112.2 107.1 21.8 52.2 111.9 7 9 A G E -ab 400 45A 0 37,-2.6 39,-2.7 -2,-0.7 2,-0.3 -0.851 20.0-132.2-108.8 133.1 20.6 48.7 112.6 8 10 A Y E - b 0 46A 2 392,-2.2 395,-3.0 -2,-0.5 2,-0.6 -0.603 11.0-159.8 -75.2 132.8 17.8 47.0 110.8 9 11 A Y E - b 0 47A 3 37,-2.4 39,-2.6 -2,-0.3 2,-0.5 -0.965 17.2-173.8-110.5 108.5 15.1 45.3 112.9 10 12 A F E + b 0 48A 71 -2,-0.6 39,-0.2 37,-0.2 394,-0.1 -0.897 9.7 171.2-110.7 125.1 13.5 42.8 110.6 11 13 A I - 0 0 5 37,-1.7 5,-0.1 -2,-0.5 -2,-0.0 -0.963 26.6-133.2-135.8 121.7 10.5 40.9 111.7 12 14 A P >> - 0 0 35 0, 0.0 4,-1.9 0, 0.0 3,-1.2 -0.335 29.0-110.1 -68.3 154.8 8.4 38.7 109.4 13 15 A T H 3> S+ 0 0 35 1,-0.3 4,-2.6 2,-0.2 52,-0.3 0.830 115.1 57.0 -51.9 -32.7 4.7 39.0 109.6 14 16 A N H 3> S+ 0 0 95 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.820 106.3 50.7 -75.0 -23.9 4.1 35.7 111.2 15 17 A Q H <4 S+ 0 0 34 -3,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.839 108.7 51.7 -77.9 -34.0 6.4 36.7 114.0 16 18 A I H >< S+ 0 0 5 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.949 110.9 49.1 -60.2 -45.4 4.5 39.9 114.5 17 19 A N H 3< S+ 0 0 44 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.705 122.2 32.1 -75.3 -14.0 1.3 37.9 114.6 18 20 A N T 3< S+ 0 0 93 -4,-0.7 -1,-0.3 -3,-0.2 -2,-0.2 -0.028 88.6 169.7-124.5 30.0 2.6 35.5 117.2 19 21 A Y < + 0 0 16 -3,-1.6 2,-0.3 2,-0.1 -3,-0.1 -0.161 3.4 153.9 -56.5 127.9 4.9 37.9 118.9 20 22 A T - 0 0 37 3,-0.1 3,-0.2 -5,-0.1 -2,-0.1 -0.978 37.3-155.9-146.5 153.9 6.4 36.8 122.2 21 23 A E S S+ 0 0 58 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.225 92.2 59.9-105.8 9.2 9.5 37.6 124.1 22 24 A T S S+ 0 0 131 1,-0.2 2,-0.2 2,-0.0 -1,-0.1 0.369 94.4 57.8-125.1 14.4 9.6 34.4 125.8 23 25 A D >> - 0 0 76 4,-0.2 4,-2.6 -3,-0.2 3,-2.6 -0.768 49.4-174.4-150.5 93.3 9.9 31.7 123.1 24 26 A T T 34 S+ 0 0 108 1,-0.3 -1,-0.1 2,-0.2 5,-0.0 0.699 83.8 71.4 -65.1 -15.5 12.8 31.9 120.7 25 27 A S T 34 S+ 0 0 95 2,-0.1 -1,-0.3 1,-0.1 -2,-0.0 0.809 113.1 26.5 -68.0 -24.2 11.2 29.1 118.8 26 28 A V T <4 S+ 0 0 57 -3,-2.6 -2,-0.2 1,-0.3 -8,-0.1 0.766 137.8 22.5-110.5 -40.6 8.6 31.5 117.6 27 29 A V < - 0 0 1 -4,-2.6 -1,-0.3 1,-0.1 -4,-0.2 -0.824 66.5-172.6-122.6 99.3 10.2 34.9 117.7 28 30 A P S S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.836 81.5 27.9 -60.1 -32.9 14.0 34.4 117.5 29 31 A F S S+ 0 0 22 -5,-0.0 375,-0.1 3,-0.0 -8,-0.1 -0.685 75.9 179.1-136.2 79.2 14.7 38.1 118.2 30 32 A P > - 0 0 4 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.291 44.7-103.4 -74.7 165.1 12.1 39.9 120.2 31 33 A V G > S+ 0 0 3 1,-0.3 3,-2.4 2,-0.2 -10,-0.1 0.808 115.3 71.1 -64.0 -28.6 12.5 43.6 121.1 32 34 A S G 3 S+ 0 0 57 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.636 84.5 70.1 -60.6 -15.9 13.5 42.8 124.7 33 35 A N G < S+ 0 0 49 -3,-1.9 2,-1.4 1,-0.2 -1,-0.3 0.667 80.5 81.4 -76.8 -13.7 16.8 41.5 123.3 34 36 A I S < S- 0 0 4 -3,-2.4 -1,-0.2 -4,-0.3 -3,-0.0 -0.693 78.2-167.4 -92.7 89.0 17.6 45.1 122.6 35 37 A T > - 0 0 53 -2,-1.4 4,-2.9 1,-0.1 3,-0.2 -0.158 36.9 -96.3 -69.8 163.8 18.7 45.9 126.1 36 38 A P H > S+ 0 0 64 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.906 126.9 52.3 -47.8 -43.5 19.3 49.4 127.3 37 39 A A H > S+ 0 0 55 2,-0.2 4,-0.9 1,-0.2 -3,-0.1 0.911 110.5 46.3 -62.7 -40.4 23.0 49.1 126.6 38 40 A K H >> S+ 0 0 29 -3,-0.2 4,-0.9 1,-0.2 3,-0.8 0.912 110.0 55.7 -66.2 -42.0 22.3 48.0 122.9 39 41 A A H >< S+ 0 0 0 -4,-2.9 3,-0.6 1,-0.3 -1,-0.2 0.884 105.4 51.0 -60.0 -36.0 19.8 50.8 122.6 40 42 A K H 3< S+ 0 0 127 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.726 105.5 56.9 -73.7 -21.9 22.4 53.4 123.6 41 43 A Q H << S+ 0 0 35 -4,-0.9 2,-0.3 -3,-0.8 -1,-0.2 0.577 99.4 74.4 -84.3 -11.4 24.8 52.0 121.0 42 44 A L << - 0 0 0 -4,-0.9 -36,-0.2 -3,-0.6 43,-0.1 -0.747 50.5-176.2 -95.4 146.8 22.3 52.6 118.2 43 45 A T S S+ 0 0 11 -38,-2.8 44,-1.7 1,-0.4 2,-0.3 0.601 78.5 18.2-105.3 -25.2 21.4 55.9 116.7 44 46 A H E -bc 6 87A 3 -39,-2.0 -37,-2.6 42,-0.2 2,-0.5 -0.997 56.3-159.4-143.9 143.7 18.7 54.4 114.4 45 47 A I E -bc 7 88A 0 42,-2.6 44,-2.8 -2,-0.3 2,-1.0 -0.994 14.8-151.3-118.5 123.7 16.6 51.3 114.1 46 48 A N E -bc 8 89A 1 -39,-2.7 -37,-2.4 -2,-0.5 2,-0.4 -0.794 10.7-151.1 -97.4 102.7 15.2 50.6 110.7 47 49 A F E -bc 9 90A 3 42,-3.0 44,-3.1 -2,-1.0 2,-0.3 -0.584 30.9-121.5 -73.6 126.4 11.9 48.7 111.3 48 50 A S E +b 10 0A 0 -39,-2.6 -37,-1.7 -2,-0.4 44,-0.1 -0.976 55.6 10.3-135.7 141.4 11.5 46.6 108.3 49 51 A F E + 0 0 42 42,-0.4 12,-0.4 -2,-0.3 2,-0.2 0.466 45.5 148.7-125.2 138.4 9.5 46.0 106.0 50 52 A L E - c 0 92A 0 41,-3.3 43,-2.7 -3,-0.3 2,-0.2 -0.535 31.8-153.1 -96.9 176.9 6.4 48.0 105.0 51 53 A D E -I 59 0B 15 8,-2.8 8,-2.3 41,-0.2 2,-0.5 -0.728 20.5-104.4-133.0-179.9 5.4 48.1 101.3 52 54 A I E -I 58 0B 5 6,-0.2 6,-0.2 -2,-0.2 55,-0.2 -0.997 42.7-150.5-110.6 129.0 3.6 50.1 98.8 53 55 A N > - 0 0 59 4,-2.3 3,-2.4 -2,-0.5 8,-0.0 -0.142 33.9 -87.2 -90.1-177.0 0.2 48.7 98.0 54 56 A S T 3 S+ 0 0 101 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.712 125.6 63.5 -65.2 -15.4 -2.0 48.7 95.0 55 57 A N T 3 S- 0 0 80 2,-0.2 -1,-0.3 56,-0.0 3,-0.1 0.474 115.5-118.5 -80.1 -4.4 -3.5 52.0 96.1 56 58 A L S < S+ 0 0 37 -3,-2.4 2,-0.3 1,-0.3 68,-0.1 0.836 75.0 121.1 66.8 38.2 0.0 53.4 95.7 57 59 A E S S- 0 0 36 67,-0.1 -4,-2.3 66,-0.1 -1,-0.3 -0.884 74.2 -94.1-121.5 154.0 0.3 54.3 99.3 58 60 A C E +I 52 0B 5 63,-0.4 2,-0.3 -2,-0.3 -6,-0.2 -0.483 61.7 156.1 -64.4 139.7 2.7 53.2 102.0 59 61 A A E -I 51 0B 15 -8,-2.3 -8,-2.8 -2,-0.2 2,-0.1 -0.995 44.1-102.0-166.3 150.0 1.2 50.2 103.9 60 62 A W - 0 0 32 -2,-0.3 -10,-0.1 -10,-0.2 6,-0.0 -0.483 57.9 -86.1 -68.4 152.4 1.8 47.2 106.0 61 63 A D > - 0 0 39 -12,-0.4 3,-1.8 1,-0.1 -1,-0.1 -0.428 45.6-120.7 -49.8 134.5 1.5 43.8 104.4 62 64 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.685 106.0 63.4 -60.6 -23.3 -2.2 43.1 104.6 63 65 A A T 3 S+ 0 0 66 2,-0.1 2,-0.3 3,-0.0 -2,-0.1 0.430 78.1 116.5 -84.5 7.2 -1.9 39.8 106.7 64 66 A T < - 0 0 22 -3,-1.8 2,-0.7 1,-0.1 -50,-0.1 -0.525 69.0-132.2 -76.5 132.9 -0.5 41.8 109.5 65 67 A N > - 0 0 82 -2,-0.3 4,-2.2 -52,-0.3 5,-0.2 -0.746 20.8-151.2 -77.1 119.1 -2.5 41.9 112.7 66 68 A D H > S+ 0 0 65 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.827 88.6 55.1 -70.6 -32.3 -2.4 45.6 113.4 67 69 A A H > S+ 0 0 50 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.886 110.3 46.7 -68.1 -39.6 -2.7 45.5 117.2 68 70 A K H > S+ 0 0 56 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.921 114.2 48.4 -60.1 -49.9 0.3 43.2 117.4 69 71 A A H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.914 109.5 49.8 -61.2 -41.8 2.3 45.4 115.1 70 72 A R H X S+ 0 0 75 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.905 111.6 52.4 -65.0 -35.8 1.5 48.5 116.9 71 73 A D H X S+ 0 0 55 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.907 108.6 48.3 -64.4 -43.6 2.6 46.7 120.0 72 74 A V H X S+ 0 0 0 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.935 113.2 47.5 -63.1 -45.1 5.9 45.7 118.5 73 75 A V H X S+ 0 0 0 -4,-2.7 4,-3.1 1,-0.2 5,-0.2 0.915 108.8 54.8 -62.8 -40.0 6.6 49.2 117.3 74 76 A N H X S+ 0 0 88 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.875 105.1 53.4 -63.0 -35.8 5.6 50.6 120.7 75 77 A R H X S+ 0 0 88 -4,-2.0 4,-0.7 2,-0.2 -1,-0.2 0.922 111.5 47.2 -62.2 -39.4 8.2 48.3 122.3 76 78 A L H >< S+ 0 0 0 -4,-1.9 3,-1.0 1,-0.2 4,-0.3 0.933 112.1 47.3 -69.5 -44.3 10.8 49.8 119.9 77 79 A T H >< S+ 0 0 29 -4,-3.1 3,-1.5 1,-0.3 -1,-0.2 0.838 101.5 65.6 -69.9 -22.8 9.9 53.4 120.5 78 80 A A H >< S+ 0 0 61 -4,-1.9 3,-2.1 1,-0.3 -1,-0.3 0.762 87.1 73.1 -63.9 -24.4 9.9 52.8 124.3 79 81 A L G X< S+ 0 0 14 -3,-1.0 3,-2.2 -4,-0.7 4,-0.5 0.717 76.0 77.1 -63.8 -18.4 13.6 52.2 123.8 80 82 A K G X S+ 0 0 56 -3,-1.5 3,-0.5 -4,-0.3 -1,-0.3 0.706 77.0 75.2 -66.5 -14.6 14.0 55.9 123.3 81 83 A A G < S+ 0 0 89 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.699 100.2 44.5 -62.8 -22.1 13.7 56.1 127.1 82 84 A H G < S+ 0 0 74 -3,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.560 124.6 27.4-100.2 -11.1 17.2 54.8 127.2 83 85 A N X - 0 0 8 -3,-0.5 3,-1.9 -4,-0.5 -1,-0.3 -0.781 60.0-161.7-157.0 101.9 18.8 57.0 124.4 84 86 A P T 3 S+ 0 0 118 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.580 93.7 54.0 -71.2 -4.0 17.4 60.4 123.6 85 87 A S T 3 S+ 0 0 56 -43,-0.1 2,-0.1 2,-0.0 -5,-0.1 0.605 82.4 117.4 -97.1 -11.3 19.1 60.5 120.2 86 88 A L < - 0 0 1 -3,-1.9 2,-0.4 -6,-0.2 -42,-0.2 -0.299 45.3-164.9 -65.6 133.0 17.5 57.1 119.1 87 89 A R E -c 44 0A 24 -44,-1.7 -42,-2.6 -2,-0.1 2,-0.8 -0.977 13.5-150.4-115.7 134.5 15.2 57.1 116.1 88 90 A I E -c 45 0A 0 -2,-0.4 47,-3.1 -44,-0.2 48,-0.6 -0.898 26.2-175.4-102.3 104.6 12.9 54.3 115.1 89 91 A M E -cd 46 136A 0 -44,-2.8 -42,-3.0 -2,-0.8 2,-0.4 -0.567 16.4-137.5 -91.2 160.4 12.6 54.6 111.3 90 92 A F E -cd 47 137A 0 46,-1.6 48,-2.8 -44,-0.2 2,-0.4 -0.983 13.6-140.4-122.0 144.0 10.4 52.4 109.2 91 93 A S E - d 0 138A 0 -44,-3.1 -41,-3.3 -2,-0.4 2,-0.5 -0.820 6.7-158.6-102.9 136.5 11.5 50.9 105.9 92 94 A I E -cd 50 139A 0 46,-2.4 48,-3.3 -2,-0.4 2,-0.5 -0.978 63.5 -2.6-112.2 122.5 9.5 50.6 102.7 93 95 A G E - d 0 140A 1 -43,-2.7 4,-0.4 -2,-0.5 48,-0.2 -0.913 55.0-178.2 116.3-122.8 10.5 48.1 100.3 94 96 A G > - 0 0 2 46,-3.1 4,-2.5 -2,-0.5 48,-0.4 -0.137 56.7 -67.8 88.4 168.9 13.5 45.7 100.3 95 97 A W H > S+ 0 0 112 1,-0.2 4,-2.4 2,-0.2 -1,-0.1 0.929 127.0 57.1 -58.8 -48.4 14.4 43.2 97.7 96 98 A Y H 4 S+ 0 0 153 1,-0.2 7,-1.0 2,-0.2 8,-0.3 0.921 119.2 29.9 -53.5 -50.0 11.4 40.8 98.0 97 99 A Y H 4 S+ 0 0 34 -4,-0.4 7,-1.8 5,-0.2 -1,-0.2 0.899 129.6 32.3 -77.4 -40.0 8.8 43.5 97.4 98 100 A S H < S+ 0 0 0 -4,-2.5 -3,-0.2 42,-0.2 -2,-0.2 0.504 79.4 114.3-108.7 -2.5 10.6 46.0 95.1 99 101 A N S >< S- 0 0 20 -4,-2.4 3,-2.7 -5,-0.3 6,-0.3 -0.214 83.8 -97.6 -67.0 165.6 13.0 44.2 92.8 100 102 A D T 3 S+ 0 0 17 42,-0.4 -1,-0.1 1,-0.3 43,-0.1 0.791 128.3 36.5 -54.0 -34.6 12.2 44.3 89.2 101 103 A L T 3 S+ 0 0 84 4,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.117 97.3 128.4-101.8 18.1 10.6 40.8 89.3 102 104 A G S X S- 0 0 14 -3,-2.7 3,-1.3 1,-0.1 4,-0.3 -0.342 71.8-113.0 -80.8 155.8 9.2 41.5 92.8 103 105 A V T 3 S+ 0 0 99 -7,-1.0 -6,-0.2 1,-0.3 3,-0.2 0.740 115.7 29.3 -63.5 -27.6 5.6 41.1 93.9 104 106 A S T >> S+ 0 0 14 -7,-1.8 3,-1.4 -8,-0.3 4,-0.8 0.222 82.9 116.1-112.7 15.0 5.0 44.8 94.4 105 107 A H H X> S+ 0 0 28 -3,-1.3 4,-1.9 1,-0.3 3,-0.8 0.810 72.1 59.6 -54.5 -40.6 7.4 46.2 91.8 106 108 A A H 3> S+ 0 0 55 -4,-0.3 4,-3.0 1,-0.3 -1,-0.3 0.807 100.6 54.5 -58.2 -32.4 4.6 47.8 89.8 107 109 A N H <> S+ 0 0 28 -3,-1.4 4,-3.7 2,-0.2 -1,-0.3 0.889 104.9 53.0 -74.4 -28.6 3.4 49.9 92.7 108 110 A Y H < S+ 0 0 57 -4,-3.0 3,-1.6 1,-0.2 4,-0.4 0.884 104.6 62.2 -74.9 -36.2 3.4 53.7 89.7 111 113 A A H 3< S+ 0 0 0 -4,-3.7 10,-0.3 1,-0.2 3,-0.2 0.806 110.6 40.7 -56.7 -30.6 3.6 55.5 93.0 112 114 A V T 3< S+ 0 0 7 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.375 91.4 90.7-101.1 8.1 6.2 57.9 91.7 113 115 A K S < S+ 0 0 129 -3,-1.6 -1,-0.2 -4,-0.2 -2,-0.1 0.838 85.6 29.1 -80.0 -34.9 4.9 58.5 88.2 114 116 A T S > S- 0 0 65 -4,-0.4 4,-2.7 -3,-0.2 5,-0.3 -0.809 76.5-114.6-123.4 159.3 2.7 61.6 88.6 115 117 A P H > S+ 0 0 99 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.919 119.8 50.9 -58.0 -37.8 2.5 64.7 90.8 116 118 A A H > S+ 0 0 73 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.938 111.5 43.6 -68.1 -45.5 -0.7 63.4 92.1 117 119 A S H > S+ 0 0 18 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.869 113.9 52.8 -68.2 -31.5 0.6 59.9 92.8 118 120 A R H X S+ 0 0 43 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.829 110.0 47.6 -68.5 -37.3 3.7 61.3 94.4 119 121 A A H X S+ 0 0 45 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.903 113.5 47.8 -72.3 -38.3 1.7 63.6 96.7 120 122 A K H X S+ 0 0 88 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.947 115.4 45.5 -62.4 -46.1 -0.5 60.7 97.7 121 123 A F H X S+ 0 0 5 -4,-2.6 4,-1.9 -10,-0.3 -63,-0.4 0.967 113.0 48.7 -62.4 -49.1 2.5 58.5 98.3 122 124 A A H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.3 -1,-0.2 0.893 111.8 49.5 -60.5 -42.1 4.4 61.1 100.2 123 125 A Q H X S+ 0 0 101 -4,-2.3 4,-2.5 1,-0.2 -1,-0.3 0.891 108.2 53.9 -63.5 -37.2 1.4 61.9 102.4 124 126 A S H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.818 105.4 54.6 -69.8 -31.1 0.9 58.3 103.1 125 127 A C H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.899 112.3 42.0 -64.4 -44.5 4.5 58.0 104.3 126 128 A V H X S+ 0 0 9 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.861 112.7 54.7 -71.6 -35.5 4.1 60.8 106.8 127 129 A R H X S+ 0 0 121 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.930 109.9 45.3 -62.8 -47.6 0.7 59.5 107.9 128 130 A I H X S+ 0 0 17 -4,-2.4 4,-2.3 2,-0.2 6,-0.3 0.919 111.8 54.3 -58.6 -44.4 2.1 56.1 108.6 129 131 A M H X>S+ 0 0 0 -4,-2.1 5,-2.1 1,-0.2 4,-1.3 0.952 114.3 39.8 -54.7 -51.8 5.0 57.7 110.4 130 132 A K H <5S+ 0 0 87 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.855 114.2 51.9 -69.2 -37.6 2.8 59.7 112.6 131 133 A D H <5S+ 0 0 84 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.873 118.2 35.4 -68.8 -37.3 0.2 57.1 113.3 132 134 A Y H <5S- 0 0 21 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.588 112.4-113.5 -94.7 -10.2 2.6 54.4 114.4 133 135 A G T <5 + 0 0 34 -4,-1.3 -3,-0.2 -5,-0.2 -45,-0.2 0.724 57.8 155.8 85.8 27.5 5.0 56.8 116.2 134 136 A F < - 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0 0 2 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.407 37.6-133.9 -60.8 144.4 14.5 52.6 90.3 145 147 A Q >> - 0 0 28 48,-0.1 3,-1.4 1,-0.0 4,-0.9 -0.473 32.2 -90.5-100.1 170.8 15.6 52.3 86.6 146 148 A A H >> S+ 0 0 42 1,-0.3 4,-0.5 2,-0.2 3,-0.5 0.785 126.7 53.9 -56.2 -32.2 16.7 55.3 84.6 147 149 A A H 34 S+ 0 0 96 1,-0.2 -1,-0.3 2,-0.1 4,-0.3 0.790 112.8 43.5 -63.1 -37.1 13.1 56.1 83.4 148 150 A E H <> S+ 0 0 33 -3,-1.4 4,-2.5 1,-0.2 -1,-0.2 0.485 89.8 89.4 -86.9 -13.7 11.8 56.1 87.0 149 151 A V H S+ 0 0 9 -4,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.890 111.0 50.4 -73.4 -38.8 9.9 60.5 89.6 152 154 A F H X S+ 0 0 10 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.938 110.1 51.0 -61.0 -44.1 11.7 58.9 92.5 153 155 A I H X S+ 0 0 4 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.930 109.8 49.3 -57.0 -45.8 13.7 62.1 93.1 154 156 A A H X S+ 0 0 17 -4,-1.8 4,-2.1 -5,-0.2 -1,-0.2 0.879 110.2 52.3 -64.6 -36.7 10.5 64.1 93.0 155 157 A A H X S+ 0 0 2 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.923 108.9 48.8 -63.7 -44.2 8.9 61.7 95.5 156 158 A L H X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.921 110.2 52.4 -61.2 -40.7 11.9 62.1 97.9 157 159 A Q H X S+ 0 0 84 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.908 109.8 48.8 -62.8 -41.2 11.7 65.9 97.6 158 160 A E H X S+ 0 0 81 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.911 110.5 49.7 -67.2 -41.0 8.0 65.8 98.5 159 161 A I H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.932 110.3 51.7 -61.3 -44.0 8.6 63.6 101.5 160 162 A R H X S+ 0 0 41 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.919 108.5 51.3 -58.1 -45.2 11.3 66.0 102.6 161 163 A T H X S+ 0 0 68 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.947 113.6 43.8 -57.2 -48.5 9.0 68.9 102.3 162 164 A L H X S+ 0 0 24 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.868 112.3 51.9 -64.3 -40.4 6.4 67.2 104.4 163 165 A L H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 14,-0.3 0.919 108.1 51.4 -66.5 -39.7 8.8 65.9 107.0 164 166 A N H X S+ 0 0 74 -4,-2.7 4,-1.5 -5,-0.2 -1,-0.2 0.905 111.1 48.3 -64.8 -38.2 10.3 69.3 107.5 165 167 A Q H X S+ 0 0 112 -4,-1.9 4,-2.6 -5,-0.2 -1,-0.2 0.909 111.1 50.5 -61.1 -44.6 6.8 70.8 108.0 166 168 A Q H X S+ 0 0 41 -4,-2.5 4,-2.1 1,-0.2 6,-0.2 0.898 105.4 57.1 -65.4 -38.1 6.0 68.0 110.4 167 169 A T H <>S+ 0 0 7 -4,-2.7 5,-2.9 1,-0.2 6,-0.3 0.918 110.8 43.4 -55.6 -42.8 9.2 68.6 112.5 168 170 A I H ><5S+ 0 0 111 -4,-1.5 3,-1.3 3,-0.2 -2,-0.2 0.938 113.4 51.0 -74.1 -44.1 8.2 72.2 113.0 169 171 A T H 3<5S+ 0 0 108 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.785 116.1 42.9 -57.8 -28.9 4.5 71.2 113.8 170 172 A D T 3<5S- 0 0 50 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.324 109.7-119.4-102.6 5.2 5.7 68.7 116.3 171 173 A G T < 5 + 0 0 49 -3,-1.3 3,-0.4 -4,-0.3 -3,-0.2 0.809 64.4 143.7 65.6 31.3 8.4 70.8 117.9 172 174 A R > < + 0 0 50 -5,-2.9 3,-1.5 -6,-0.2 -4,-0.1 -0.072 15.2 125.8-100.7 30.3 11.1 68.3 116.9 173 175 A Q T 3 S+ 0 0 119 -6,-0.3 -1,-0.2 1,-0.3 -5,-0.1 0.843 75.3 55.1 -53.8 -34.3 13.9 70.8 116.1 174 176 A A T 3 S+ 0 0 105 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.691 128.6 14.8 -73.8 -19.0 16.2 68.8 118.6 175 177 A L S < S- 0 0 28 -3,-1.5 -1,-0.3 -8,-0.1 -2,-0.1 -0.532 88.4-161.1-153.8 71.3 15.5 65.5 116.7 176 178 A P - 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