==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-APR-03 1OGG . COMPND 2 MOLECULE: CHITINASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR G.VAAJE-KOLSTAD,D.R.HOUSTON,F.V.RAO,M.G.PETER,B.SYNSTAD, . 993 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37433.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 649 65.4 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 . 83 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 . 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 . 69 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 224 22.6 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 8 0 4 0 3 1 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 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 3 A T 0 0 186 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.0 29.8 65.6 115.3 2 4 A R - 0 0 95 1,-0.1 2,-0.3 395,-0.0 419,-0.0 -0.306 360.0-113.9 -61.0 141.5 28.9 62.1 116.6 3 5 A K - 0 0 44 414,-0.1 394,-0.3 1,-0.1 393,-0.1 -0.607 31.7-112.7 -77.7 136.3 28.9 59.5 113.9 4 6 A A E -a 397 0A 2 392,-2.5 394,-2.8 -2,-0.3 2,-0.4 -0.438 24.1-163.8 -69.5 143.1 25.5 57.9 113.1 5 7 A V E -a 398 0A 0 392,-0.2 38,-2.6 -2,-0.1 39,-1.9 -0.893 13.2-172.3-128.3 96.6 25.1 54.3 114.1 6 8 A I E -ab 399 44A 1 392,-2.7 394,-2.6 -2,-0.4 2,-0.7 -0.816 4.5-169.7-100.5 104.7 22.0 53.1 112.2 7 9 A G E -ab 400 45A 0 37,-2.8 39,-1.9 -2,-0.8 2,-0.2 -0.825 11.8-149.1 -99.4 112.5 20.8 49.7 113.1 8 10 A Y E - b 0 46A 4 392,-2.3 395,-3.1 -2,-0.7 2,-0.5 -0.519 12.3-156.9 -71.1 143.6 18.1 48.2 110.8 9 11 A Y E - b 0 47A 2 37,-2.7 39,-2.9 393,-0.2 2,-0.5 -0.956 6.3-164.4-128.1 109.8 15.8 45.9 112.9 10 12 A F E + b 0 48A 70 -2,-0.5 39,-0.2 37,-0.2 394,-0.1 -0.843 15.2 168.4-101.3 127.3 14.0 43.3 110.8 11 13 A I - 0 0 4 37,-1.8 5,-0.1 -2,-0.5 -2,-0.1 -0.952 28.5-137.5-137.7 107.9 11.1 41.5 112.3 12 14 A P >> - 0 0 31 0, 0.0 4,-1.5 0, 0.0 3,-1.1 -0.338 26.1-104.9 -67.6 154.5 9.0 39.4 109.8 13 15 A T H 3> S+ 0 0 25 1,-0.3 4,-2.6 2,-0.2 52,-0.3 0.821 117.8 57.7 -47.3 -42.9 5.2 39.5 110.0 14 16 A N H 3> S+ 0 0 86 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.889 107.7 49.4 -61.6 -34.6 4.9 36.0 111.5 15 17 A Q H <4 S+ 0 0 19 -3,-1.1 -1,-0.2 2,-0.2 -2,-0.2 0.826 109.4 50.2 -73.5 -31.5 7.1 37.1 114.4 16 18 A I H >< S+ 0 0 4 -4,-1.5 3,-1.8 2,-0.2 -2,-0.2 0.965 111.7 48.6 -67.9 -49.8 5.1 40.3 115.0 17 19 A N H 3< S+ 0 0 43 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.758 123.5 33.0 -61.2 -24.0 1.8 38.3 115.0 18 20 A N T 3< S+ 0 0 91 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.043 89.0 167.0-119.8 25.0 3.4 35.8 117.4 19 21 A Y < + 0 0 10 -3,-1.8 2,-0.3 7,-0.1 -3,-0.1 -0.030 2.0 154.4 -46.8 135.1 5.6 38.2 119.3 20 22 A T - 0 0 32 -5,-0.1 7,-0.1 3,-0.1 6,-0.1 -0.961 36.4-158.8-160.3 146.6 7.1 37.0 122.6 21 23 A E S S+ 0 0 58 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 0.286 91.8 60.2-111.3 8.5 10.1 38.0 124.5 22 24 A T S S+ 0 0 133 1,-0.2 2,-0.3 2,-0.0 -1,-0.1 0.373 93.7 62.8-116.2 1.8 10.3 34.7 126.4 23 25 A D >> - 0 0 68 4,-0.1 3,-3.1 1,-0.1 4,-2.0 -0.721 51.0-174.0-137.5 90.5 10.6 32.2 123.5 24 26 A T T 34 S+ 0 0 88 -2,-0.3 -1,-0.1 1,-0.3 -4,-0.0 0.687 87.1 64.1 -49.4 -24.6 13.8 32.3 121.4 25 27 A S T 34 S+ 0 0 80 2,-0.1 -1,-0.3 1,-0.1 -2,-0.0 0.611 112.8 33.0 -79.2 -12.2 12.3 29.7 119.1 26 28 A V T <4 S+ 0 0 43 -3,-3.1 -2,-0.2 1,-0.3 -1,-0.1 0.797 137.3 17.0-105.4 -54.8 9.4 32.0 118.1 27 29 A V < - 0 0 0 -4,-2.0 -1,-0.3 1,-0.1 -4,-0.1 -0.906 68.8-170.0-121.6 98.2 11.1 35.4 118.2 28 30 A P S S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.807 83.2 25.2 -58.1 -33.4 14.9 34.9 118.1 29 31 A F S S+ 0 0 9 5,-0.0 -8,-0.1 -5,-0.0 375,-0.1 -0.625 78.3 179.8-135.7 77.6 15.6 38.5 118.8 30 32 A P > - 0 0 5 0, 0.0 3,-2.3 0, 0.0 4,-0.3 -0.296 45.8 -99.7 -74.3 165.1 12.8 40.4 120.7 31 33 A V G > S+ 0 0 5 1,-0.3 3,-2.5 2,-0.2 -10,-0.1 0.800 116.6 72.5 -54.3 -31.7 13.1 44.1 121.6 32 34 A S G 3 S+ 0 0 59 1,-0.3 -1,-0.3 3,-0.0 -11,-0.0 0.716 82.9 71.0 -58.2 -20.4 14.0 43.2 125.2 33 35 A N G < S+ 0 0 29 -3,-2.3 2,-1.5 1,-0.2 -1,-0.3 0.756 81.6 81.2 -67.2 -21.9 17.5 42.1 123.8 34 36 A I S < S- 0 0 6 -3,-2.5 -1,-0.2 -4,-0.3 5,-0.0 -0.647 74.5-170.8 -86.7 85.2 18.1 45.8 123.3 35 37 A T > - 0 0 58 -2,-1.5 4,-2.5 1,-0.1 3,-0.3 -0.193 39.3 -99.1 -70.5 166.1 19.1 46.7 126.8 36 38 A P H > S+ 0 0 59 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.890 126.4 54.5 -55.2 -39.7 19.5 50.4 127.9 37 39 A A H > S+ 0 0 61 1,-0.2 4,-0.5 2,-0.2 -3,-0.1 0.903 110.9 45.0 -61.9 -39.9 23.3 50.0 127.4 38 40 A K H >4 S+ 0 0 25 -3,-0.3 3,-0.8 1,-0.2 4,-0.5 0.860 108.3 57.5 -71.5 -35.4 22.7 48.8 123.8 39 41 A A H >< S+ 0 0 0 -4,-2.5 3,-0.8 1,-0.2 -1,-0.2 0.835 102.5 55.0 -63.8 -31.7 20.1 51.6 123.2 40 42 A K H 3< S+ 0 0 107 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.700 100.6 60.4 -76.1 -16.2 22.8 54.2 124.0 41 43 A Q T << S+ 0 0 34 -3,-0.8 2,-0.3 -4,-0.5 -1,-0.2 0.585 97.7 71.1 -83.8 -12.0 25.1 52.7 121.4 42 44 A L < - 0 0 0 -3,-0.8 -36,-0.2 -4,-0.5 43,-0.1 -0.778 51.9-172.0-104.7 147.5 22.6 53.4 118.5 43 45 A T S S+ 0 0 12 -38,-2.6 44,-1.9 1,-0.4 2,-0.3 0.642 82.4 15.7-103.3 -28.2 21.7 56.7 117.0 44 46 A H E -bc 6 87A 3 -39,-1.9 -37,-2.8 42,-0.2 2,-0.5 -0.999 54.8-161.8-145.0 145.9 18.8 55.1 114.9 45 47 A I E -bc 7 88A 0 42,-2.2 44,-2.2 -2,-0.3 2,-0.9 -0.995 17.8-154.4-124.5 118.0 16.9 51.9 114.8 46 48 A N E -bc 8 89A 1 -39,-1.9 -37,-2.7 -2,-0.5 44,-0.3 -0.819 11.5-142.4 -98.5 101.4 15.2 51.4 111.4 47 49 A F E -bc 9 90A 1 42,-3.1 44,-3.1 -2,-0.9 2,-0.4 -0.450 30.6-118.0 -62.7 126.5 12.1 49.2 111.9 48 50 A S E +bc 10 91A 0 -39,-2.9 -37,-1.8 -2,-0.2 44,-0.1 -0.972 62.1 8.1-126.5 138.6 11.9 46.9 108.8 49 51 A F E + 0 0 33 42,-0.5 12,-0.4 -2,-0.4 2,-0.2 0.611 45.7 151.4-130.8 153.1 9.8 46.6 106.7 50 52 A L E - c 0 92A 0 41,-2.7 43,-2.7 -3,-0.2 2,-0.2 -0.580 31.9-157.3-105.5 177.5 6.6 48.5 105.8 51 53 A D E -I 59 0B 13 8,-2.5 8,-2.5 41,-0.2 2,-0.5 -0.692 21.6 -99.8-142.7-170.7 5.5 48.4 102.2 52 54 A I E -I 58 0B 4 6,-0.3 6,-0.2 -2,-0.2 55,-0.2 -0.991 41.7-151.9-122.6 117.8 3.4 50.3 99.6 53 55 A N > - 0 0 40 4,-2.4 3,-1.6 -2,-0.5 8,-0.0 -0.063 34.4 -89.0 -81.3-175.1 -0.1 48.8 99.1 54 56 A S T 3 S+ 0 0 96 1,-0.3 -1,-0.1 2,-0.1 50,-0.0 0.770 125.6 64.8 -66.2 -25.5 -2.4 48.7 96.1 55 57 A N T 3 S- 0 0 99 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.404 116.4-119.9 -76.5 6.0 -4.0 52.0 97.4 56 58 A L S < S+ 0 0 38 -3,-1.6 2,-0.3 1,-0.2 -2,-0.1 0.799 74.9 116.9 58.3 35.0 -0.5 53.4 96.6 57 59 A E S S- 0 0 44 67,-0.1 -4,-2.4 66,-0.1 -1,-0.2 -0.879 76.3 -89.5-126.1 159.2 0.1 54.4 100.2 58 60 A C E +I 52 0B 2 63,-0.5 2,-0.3 -2,-0.3 -6,-0.3 -0.446 61.2 156.9 -65.3 138.7 2.6 53.4 102.8 59 61 A A E -I 51 0B 19 -8,-2.5 -8,-2.5 -2,-0.1 2,-0.0 -0.985 44.4-102.2-166.1 152.3 1.2 50.4 104.9 60 62 A W - 0 0 25 -2,-0.3 -10,-0.1 -10,-0.2 4,-0.1 -0.337 62.8 -79.2 -69.4 156.6 2.0 47.5 107.0 61 63 A D > - 0 0 40 -12,-0.4 3,-2.3 1,-0.1 -1,-0.2 -0.398 44.3-122.9 -57.5 135.2 1.8 44.0 105.4 62 64 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.804 110.8 61.2 -47.5 -41.0 -1.9 43.1 105.2 63 65 A A T 3 S+ 0 0 63 2,-0.1 2,-0.4 3,-0.0 -2,-0.1 0.430 82.5 119.5 -70.3 1.0 -1.3 39.9 107.2 64 66 A T < - 0 0 21 -3,-2.3 2,-1.2 1,-0.1 3,-0.1 -0.566 66.8-135.3 -78.6 129.1 -0.1 42.1 110.1 65 67 A N >> - 0 0 75 -2,-0.4 4,-2.1 -52,-0.3 3,-0.6 -0.707 21.4-155.6 -78.2 98.8 -1.8 41.9 113.4 66 68 A D H 3> S+ 0 0 65 -2,-1.2 4,-2.8 1,-0.2 5,-0.2 0.814 86.2 53.6 -47.9 -45.0 -1.9 45.7 114.0 67 69 A A H 3> S+ 0 0 70 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.890 111.0 46.7 -61.2 -41.8 -2.2 45.5 117.9 68 70 A K H <> S+ 0 0 64 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.880 111.8 53.4 -66.2 -37.8 0.9 43.3 118.0 69 71 A A H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.936 108.5 46.7 -63.0 -49.1 2.6 45.7 115.6 70 72 A R H X S+ 0 0 81 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.863 111.9 54.4 -61.8 -33.5 1.9 48.8 117.7 71 73 A D H X S+ 0 0 57 -4,-1.7 4,-1.6 -5,-0.2 -2,-0.2 0.922 109.9 44.3 -66.2 -45.8 3.1 46.8 120.8 72 74 A V H X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.936 115.7 48.2 -64.2 -46.6 6.5 45.9 119.2 73 75 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.885 107.6 55.4 -62.1 -38.4 6.9 49.4 117.9 74 76 A N H X S+ 0 0 87 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.858 103.9 53.7 -65.2 -35.6 6.1 50.9 121.3 75 77 A R H X S+ 0 0 91 -4,-1.6 4,-0.7 2,-0.2 -1,-0.2 0.896 110.2 49.8 -64.2 -36.9 8.7 48.9 123.0 76 78 A L H >< S+ 0 0 0 -4,-1.5 3,-1.5 1,-0.2 4,-0.4 0.970 112.3 43.9 -66.1 -52.8 11.2 50.3 120.5 77 79 A T H >< S+ 0 0 29 -4,-2.7 3,-1.4 1,-0.3 -1,-0.2 0.797 104.3 66.1 -63.8 -24.0 10.1 54.0 121.0 78 80 A A H >< S+ 0 0 58 -4,-1.9 3,-1.8 1,-0.3 -1,-0.3 0.787 88.0 69.9 -65.7 -25.0 10.2 53.3 124.8 79 81 A L G XX S+ 0 0 15 -3,-1.5 3,-2.3 -4,-0.7 4,-0.7 0.776 79.1 76.4 -64.1 -25.4 13.9 52.8 124.4 80 82 A K G <4 S+ 0 0 52 -3,-1.4 -1,-0.3 -4,-0.4 3,-0.2 0.701 77.4 74.7 -60.4 -16.9 14.2 56.6 123.7 81 83 A A G <4 S+ 0 0 86 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.841 101.4 42.4 -62.2 -30.3 13.8 57.0 127.5 82 84 A H T <4 S+ 0 0 72 -3,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.609 123.1 34.7 -91.3 -16.7 17.4 55.7 127.7 83 85 A N >< - 0 0 11 -4,-0.7 3,-1.4 -3,-0.2 -1,-0.3 -0.853 60.0-167.0-146.0 102.7 18.9 57.7 124.8 84 86 A P T 3 S+ 0 0 112 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.514 93.0 52.3 -66.6 -6.8 17.5 61.2 124.1 85 87 A S T 3 S+ 0 0 61 -43,-0.1 2,-0.2 2,-0.0 -5,-0.1 0.498 84.6 113.9-105.3 -6.4 19.3 61.2 120.7 86 88 A L < - 0 0 1 -3,-1.4 2,-0.4 -6,-0.2 -42,-0.2 -0.432 46.9-164.9 -71.2 134.3 17.8 57.9 119.6 87 89 A R E -c 44 0A 26 -44,-1.9 -42,-2.2 -2,-0.2 2,-0.8 -0.961 12.0-150.9-118.3 136.9 15.4 57.9 116.6 88 90 A I E +c 45 0A 0 -2,-0.4 47,-3.0 -44,-0.2 48,-0.6 -0.897 27.0 177.9-105.0 103.5 13.1 55.0 115.7 89 91 A M E -cd 46 136A 1 -44,-2.2 -42,-3.1 -2,-0.8 2,-0.4 -0.474 20.6-137.8 -96.4 171.7 12.6 55.1 112.0 90 92 A F E -cd 47 137A 0 46,-1.2 48,-2.1 -44,-0.3 2,-0.4 -0.972 12.7-141.3-127.7 147.6 10.7 52.8 109.8 91 93 A S E -cd 48 138A 0 -44,-3.1 -41,-2.7 -2,-0.4 2,-0.5 -0.918 5.7-150.9-112.9 135.0 11.9 51.5 106.4 92 94 A I E +cd 50 139A 0 46,-2.6 48,-2.9 -2,-0.4 2,-0.5 -0.898 64.4 8.9-105.3 120.8 9.6 51.0 103.4 93 95 A G E - d 0 140A 0 -43,-2.7 4,-0.4 -2,-0.5 48,-0.2 -0.945 55.3-175.9 127.3-124.3 10.6 48.3 100.9 94 96 A G > - 0 0 1 46,-2.6 4,-2.3 -2,-0.5 48,-0.4 -0.163 53.9 -72.4 98.4 162.2 13.3 45.7 101.1 95 97 A W H > S+ 0 0 122 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.942 127.8 51.9 -59.2 -50.3 14.3 43.2 98.5 96 98 A Y H 4 S+ 0 0 156 1,-0.2 7,-0.8 2,-0.2 8,-0.3 0.905 118.6 34.5 -54.3 -48.3 11.2 41.0 98.8 97 99 A Y H 4 S+ 0 0 32 -4,-0.4 7,-1.8 5,-0.2 8,-0.3 0.920 129.0 29.0 -75.0 -44.1 8.6 43.8 98.4 98 100 A S H < S+ 0 0 0 -4,-2.3 -3,-0.2 42,-0.2 -2,-0.2 0.468 80.5 116.9-102.2 -5.1 10.4 46.1 96.0 99 101 A N S >< S- 0 0 17 -4,-2.1 3,-3.7 -5,-0.3 6,-0.3 -0.280 82.3 -96.4 -64.7 156.3 12.7 44.2 93.7 100 102 A D T 3 S+ 0 0 20 42,-0.4 -1,-0.1 1,-0.3 43,-0.1 0.722 127.5 32.1 -41.4 -34.7 11.9 44.3 89.9 101 103 A L T 3 S+ 0 0 94 4,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.125 97.6 127.5-112.7 18.3 10.1 41.0 90.1 102 104 A G S X S- 0 0 15 -3,-3.7 3,-1.3 1,-0.1 4,-0.3 -0.365 72.3-107.3 -79.4 158.2 8.9 41.5 93.6 103 105 A V T 3 S+ 0 0 91 -7,-0.8 -6,-0.1 1,-0.3 -5,-0.1 0.656 116.6 30.1 -55.6 -25.9 5.3 41.2 94.9 104 106 A S T >> S+ 0 0 11 -7,-1.8 3,-1.3 -8,-0.3 4,-1.1 0.308 82.6 116.9-118.0 7.4 4.7 44.9 95.4 105 107 A H H X> S+ 0 0 31 -3,-1.3 4,-2.0 -6,-0.3 3,-0.9 0.853 73.4 54.3 -43.0 -51.2 7.0 46.3 92.7 106 108 A A H 3> S+ 0 0 56 -4,-0.3 4,-2.6 1,-0.3 -1,-0.3 0.828 101.7 59.0 -55.3 -36.8 4.2 47.9 90.7 107 109 A N H <> S+ 0 0 30 -3,-1.3 4,-2.2 2,-0.2 -1,-0.3 0.853 106.4 48.0 -62.3 -35.7 2.9 49.8 93.8 108 110 A Y H < S+ 0 0 59 -4,-2.6 3,-1.2 -5,-0.2 4,-0.5 0.859 104.5 63.0 -79.1 -33.7 2.9 53.8 90.5 111 113 A A H 3< S+ 0 0 0 -4,-2.2 10,-0.3 1,-0.3 -1,-0.2 0.835 110.2 40.9 -61.2 -31.3 3.1 55.7 93.8 112 114 A V T 3< S+ 0 0 9 -4,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.404 91.4 93.1 -97.7 4.3 5.8 58.0 92.4 113 115 A K S < S+ 0 0 119 -3,-1.2 -1,-0.1 -4,-0.2 -2,-0.1 0.900 86.7 23.3 -67.2 -44.9 4.3 58.5 88.9 114 116 A T S > S- 0 0 62 -4,-0.5 4,-3.3 -3,-0.2 5,-0.3 -0.792 76.0-110.6-124.5 165.0 2.2 61.7 89.3 115 117 A P H > S+ 0 0 95 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.905 121.7 47.9 -56.9 -40.0 2.0 64.8 91.5 116 118 A A H > S+ 0 0 74 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.923 114.1 43.6 -66.9 -47.6 -1.3 63.4 92.9 117 119 A S H > S+ 0 0 16 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.883 115.5 50.9 -65.9 -36.7 0.1 59.9 93.6 118 120 A R H X S+ 0 0 44 -4,-3.3 4,-2.3 2,-0.2 -2,-0.2 0.846 112.1 45.7 -68.3 -36.1 3.3 61.5 95.0 119 121 A A H X S+ 0 0 27 -4,-2.1 4,-2.6 -5,-0.3 5,-0.2 0.924 114.5 48.2 -72.1 -44.8 1.3 63.8 97.3 120 122 A K H X S+ 0 0 91 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.920 115.3 44.7 -61.7 -44.4 -1.0 60.9 98.4 121 123 A F H X S+ 0 0 8 -4,-2.7 4,-1.9 -10,-0.3 -63,-0.5 0.957 114.2 48.2 -63.9 -51.1 2.0 58.6 99.0 122 124 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 5,-0.2 0.920 111.4 50.8 -53.9 -48.8 4.1 61.3 100.9 123 125 A Q H X S+ 0 0 116 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.895 108.9 52.1 -59.2 -39.0 1.1 62.2 103.0 124 126 A S H X S+ 0 0 1 -4,-1.8 4,-2.4 -5,-0.2 -1,-0.2 0.849 105.6 55.2 -68.9 -30.8 0.7 58.5 103.9 125 127 A C H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.958 111.7 42.7 -63.6 -48.8 4.3 58.2 104.9 126 128 A V H X S+ 0 0 11 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.894 112.7 53.8 -64.4 -40.2 4.0 61.1 107.4 127 129 A R H X S+ 0 0 106 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.953 111.3 44.7 -61.4 -48.1 0.6 59.7 108.7 128 130 A I H X S+ 0 0 7 -4,-2.4 4,-2.3 2,-0.2 6,-0.4 0.899 112.2 54.1 -61.7 -40.3 2.0 56.3 109.4 129 131 A M H X>S+ 0 0 0 -4,-2.3 5,-2.1 -5,-0.2 4,-1.2 0.976 115.9 36.8 -56.5 -57.4 5.1 58.0 111.0 130 132 A K H <5S+ 0 0 89 -4,-2.9 -2,-0.2 3,-0.2 -1,-0.2 0.823 116.0 55.9 -65.5 -34.3 2.9 60.1 113.4 131 133 A D H <5S+ 0 0 88 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.886 117.2 30.8 -68.0 -42.8 0.4 57.3 113.9 132 134 A Y H <5S- 0 0 23 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.545 114.5-109.8 -94.1 -8.4 2.8 54.6 115.1 133 135 A G T <5 + 0 0 32 -4,-1.2 -3,-0.2 -5,-0.3 -45,-0.2 0.708 59.2 157.4 89.6 21.7 5.2 57.0 116.7 134 136 A F < - 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