==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-AUG-11 3ZWQ . COMPND 2 MOLECULE: ALPHA/BETA HYDROLASE FOLD-3 DOMAIN PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROBACULUM CALIDIFONTIS; . AUTHOR G.J.PALM,X.BOGDANOVIC,W.HINRICHS . 618 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23038.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 456 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 43 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 208 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 2 2 0 0 0 2 0 4 0 2 0 5 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 3 3 2 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 . 0 0 1 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 1 A M 0 0 17 0, 0.0 280,-0.5 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 157.1 -23.2 -5.8 25.1 2 2 A P - 0 0 48 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.196 360.0 -67.9 -63.8 169.7 -19.9 -3.9 24.7 3 3 A L - 0 0 24 1,-0.1 279,-0.2 2,-0.1 5,-0.1 -0.432 66.8 -96.0 -62.8 130.8 -17.1 -5.4 22.6 4 4 A S >> - 0 0 2 277,-2.6 4,-1.4 -2,-0.1 3,-0.6 -0.190 30.3-122.5 -50.1 136.3 -15.8 -8.5 24.4 5 5 A P H 3> S+ 0 0 51 0, 0.0 4,-1.2 0, 0.0 3,-0.3 0.870 111.7 47.2 -47.7 -45.6 -12.7 -7.7 26.5 6 6 A I H 3> S+ 0 0 66 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.795 106.6 58.3 -70.9 -28.5 -10.5 -10.3 24.7 7 7 A L H <> S+ 0 0 0 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.783 98.0 59.7 -76.2 -27.8 -11.7 -9.1 21.2 8 8 A R H X S+ 0 0 145 -4,-1.4 4,-3.3 -3,-0.3 -1,-0.2 0.973 107.7 46.2 -58.4 -53.2 -10.4 -5.5 21.9 9 9 A Q H X S+ 0 0 128 -4,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.876 110.9 53.1 -55.0 -42.7 -6.9 -6.9 22.4 10 10 A I H X S+ 0 0 20 -4,-1.6 4,-1.4 2,-0.2 -1,-0.2 0.918 114.9 40.1 -62.2 -45.3 -7.4 -9.0 19.2 11 11 A L H < S+ 0 0 12 -4,-2.5 4,-0.3 2,-0.2 -2,-0.2 0.848 111.4 58.3 -70.2 -37.6 -8.3 -5.9 17.2 12 12 A Q H >X S+ 0 0 141 -4,-3.3 3,-0.8 1,-0.2 4,-0.6 0.880 107.7 47.7 -55.7 -41.5 -5.6 -3.9 19.0 13 13 A Q H 3< S+ 0 0 146 -4,-2.3 3,-0.4 1,-0.2 -1,-0.2 0.850 108.7 53.0 -71.2 -35.1 -3.1 -6.4 17.7 14 14 A L T >< S+ 0 0 50 -4,-1.4 3,-0.8 1,-0.2 -1,-0.2 0.462 91.3 82.3 -77.0 -0.7 -4.5 -6.2 14.2 15 15 A A T <4 S+ 0 0 60 -3,-0.8 2,-0.3 -4,-0.3 -1,-0.2 0.950 103.7 26.7 -67.6 -52.3 -4.1 -2.4 14.4 16 16 A A T 3< S+ 0 0 95 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.1 -0.440 92.9 110.5-106.0 55.9 -0.4 -2.4 13.5 17 17 A Q S < S- 0 0 76 -3,-0.8 -1,-0.1 -2,-0.3 -3,-0.1 -0.300 104.9 -71.8-122.7 44.9 -0.6 -5.7 11.5 18 18 A L - 0 0 143 1,-0.1 -2,-0.1 -3,-0.0 2,-0.1 0.978 66.6-136.9 54.2 89.3 -0.0 -4.3 8.0 19 19 A Q - 0 0 127 -4,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.366 13.7-104.4 -81.0 153.0 -3.3 -2.5 7.4 20 20 A F - 0 0 37 187,-0.1 -1,-0.1 -2,-0.1 193,-0.1 -0.365 32.9-176.6 -74.8 147.0 -5.4 -2.6 4.2 21 21 A R > - 0 0 125 -2,-0.1 3,-2.3 191,-0.1 0, 0.0 -0.986 36.1-114.7-143.3 147.9 -5.6 0.3 1.7 22 22 A P T 3 S+ 0 0 59 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 0.704 111.4 55.5 -55.9 -24.6 -7.7 0.5 -1.5 23 23 A D T 3 S+ 0 0 114 2,-0.0 -3,-0.0 -3,-0.0 0, 0.0 0.519 79.7 118.6 -88.9 -2.8 -4.7 0.6 -3.9 24 24 A M < - 0 0 33 -3,-2.3 2,-0.2 1,-0.1 -4,-0.0 -0.260 69.9-112.5 -57.6 147.5 -3.2 -2.6 -2.5 25 25 A D > - 0 0 87 1,-0.1 4,-1.4 4,-0.0 3,-0.4 -0.506 20.5-117.7 -83.7 155.2 -2.9 -5.4 -5.1 26 26 A V H > S+ 0 0 24 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.897 109.1 60.6 -62.5 -40.4 -5.1 -8.5 -4.8 27 27 A K H > S+ 0 0 136 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.878 105.5 47.9 -56.1 -42.6 -2.1 -10.9 -4.4 28 28 A T H > S+ 0 0 64 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.880 112.9 46.2 -67.4 -41.4 -0.9 -9.2 -1.2 29 29 A V H X S+ 0 0 17 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.926 112.9 51.3 -68.3 -41.3 -4.3 -9.1 0.5 30 30 A R H X S+ 0 0 56 -4,-2.8 4,-2.4 1,-0.2 60,-0.2 0.916 110.7 48.6 -57.9 -47.5 -4.9 -12.7 -0.4 31 31 A E H X S+ 0 0 84 -4,-2.2 4,-2.6 -5,-0.2 -1,-0.2 0.899 112.6 47.0 -60.8 -47.8 -1.5 -13.7 1.0 32 32 A Q H X S+ 0 0 63 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.885 112.2 50.5 -61.5 -42.0 -2.1 -11.8 4.3 33 33 A F H X S+ 0 0 59 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.930 112.3 47.3 -61.5 -45.7 -5.6 -13.3 4.7 34 34 A E H X S+ 0 0 54 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.943 113.9 46.4 -62.6 -49.3 -4.3 -16.8 4.1 35 35 A K H X S+ 0 0 148 -4,-2.6 4,-1.1 2,-0.2 -2,-0.2 0.911 115.7 45.1 -60.6 -47.5 -1.4 -16.4 6.6 36 36 A S H X S+ 0 0 38 -4,-2.5 4,-1.2 2,-0.2 3,-0.5 0.922 113.6 50.9 -60.6 -47.7 -3.5 -14.8 9.3 37 37 A S H X S+ 0 0 11 -4,-2.6 4,-2.1 -5,-0.2 3,-0.4 0.923 105.1 56.0 -55.6 -46.5 -6.3 -17.4 8.8 38 38 A L H X S+ 0 0 48 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.782 98.4 61.8 -66.8 -24.1 -3.8 -20.3 9.1 39 39 A I H X S+ 0 0 112 -4,-1.1 4,-2.4 -3,-0.5 -1,-0.2 0.949 108.7 43.4 -58.9 -48.6 -2.7 -19.0 12.5 40 40 A L H X S+ 0 0 20 -4,-1.2 4,-2.1 -3,-0.4 -2,-0.2 0.900 112.7 52.5 -64.7 -42.0 -6.3 -19.6 13.8 41 41 A V H X S+ 0 0 19 -4,-2.1 4,-1.9 2,-0.2 5,-0.4 0.926 111.6 45.2 -58.5 -47.0 -6.5 -22.9 12.0 42 42 A K H < S+ 0 0 166 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.910 110.1 55.6 -67.8 -40.4 -3.3 -24.2 13.6 43 43 A M H < S+ 0 0 85 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.902 108.1 48.9 -53.0 -46.2 -4.4 -22.9 17.0 44 44 A A H < S- 0 0 18 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.889 82.7-171.3 -63.8 -42.1 -7.7 -24.9 16.7 45 45 A N < - 0 0 136 -4,-1.9 -3,-0.1 1,-0.2 -4,-0.1 0.902 15.0-168.7 48.1 53.0 -5.8 -28.1 15.7 46 46 A E - 0 0 26 -5,-0.4 -1,-0.2 1,-0.1 2,-0.1 -0.473 12.2-139.9 -74.7 138.9 -9.0 -30.0 14.9 47 47 A P - 0 0 87 0, 0.0 2,-0.3 0, 0.0 57,-0.2 -0.457 16.9-171.8 -82.4 166.3 -9.1 -33.7 14.3 48 48 A I - 0 0 28 -2,-0.1 3,-0.2 1,-0.1 23,-0.1 -0.911 25.9-137.2-156.4 141.3 -11.2 -35.4 11.6 49 49 A H S S+ 0 0 69 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.969 89.2 1.2 -60.9 -55.3 -11.8 -39.1 11.0 50 50 A R E +A 69 0A 153 19,-2.2 19,-2.8 21,-0.1 2,-0.3 -1.000 66.5 172.7-141.1 137.8 -11.4 -38.9 7.2 51 51 A V E +A 68 0A 62 -2,-0.3 2,-0.3 17,-0.2 17,-0.2 -0.999 6.9 155.2-146.6 139.2 -10.5 -36.1 4.8 52 52 A E E -A 67 0A 132 15,-1.4 15,-3.2 -2,-0.3 2,-0.4 -0.977 33.9-119.4-157.3 163.1 -9.7 -35.8 1.1 53 53 A D E -A 66 0A 69 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.887 31.1-177.3-110.1 139.7 -9.8 -33.4 -1.8 54 54 A I E -A 65 0A 33 11,-3.1 11,-2.1 -2,-0.4 2,-0.4 -0.776 24.3-120.0-129.7 171.1 -11.8 -34.0 -4.9 55 55 A T E -A 64 0A 99 -2,-0.3 9,-0.2 9,-0.2 11,-0.0 -0.970 20.3-166.6-116.2 129.1 -12.5 -32.4 -8.3 56 56 A I E -A 63 0A 0 7,-3.6 7,-2.6 -2,-0.4 2,-0.6 -0.968 24.6-125.4-114.3 123.8 -16.1 -31.3 -9.3 57 57 A P E -A 62 0A 91 0, 0.0 2,-0.2 0, 0.0 79,-0.0 -0.596 36.4-176.4 -73.1 118.5 -16.7 -30.5 -13.0 58 58 A G E > -A 61 0A 16 3,-1.2 3,-1.4 -2,-0.6 71,-0.1 -0.686 42.3-105.5-105.1 165.5 -18.2 -27.0 -13.1 59 59 A R T 3 S+ 0 0 126 1,-0.2 -1,-0.1 -2,-0.2 70,-0.0 0.879 124.8 44.7 -50.6 -40.6 -19.5 -24.9 -16.1 60 60 A G T 3 S- 0 0 42 1,-0.3 -1,-0.2 65,-0.1 69,-0.0 0.408 128.6 -80.7 -88.5 1.9 -16.3 -22.8 -15.7 61 61 A G E < S-A 58 0A 25 -3,-1.4 -3,-1.2 2,-0.0 -1,-0.3 -0.669 80.3 -12.0 123.5 178.6 -13.9 -25.8 -15.3 62 62 A P E -A 57 0A 113 0, 0.0 2,-0.5 0, 0.0 -7,-0.0 -0.187 58.8-156.1 -53.0 137.5 -12.7 -28.1 -12.6 63 63 A I E -A 56 0A 5 -7,-2.6 -7,-3.6 66,-0.0 2,-0.3 -0.984 8.6-138.5-120.0 127.3 -13.8 -27.1 -9.1 64 64 A R E +AB 55 114A 74 50,-0.5 50,-2.9 -2,-0.5 2,-0.3 -0.628 25.1 175.5 -84.3 139.2 -11.8 -28.2 -6.1 65 65 A A E -AB 54 113A 0 -11,-2.1 -11,-3.1 -2,-0.3 2,-0.5 -0.984 23.9-138.5-140.9 151.3 -13.6 -29.3 -2.9 66 66 A R E -AB 53 112A 33 46,-2.4 46,-2.8 -2,-0.3 2,-0.6 -0.952 15.4-151.0-110.6 128.8 -12.6 -30.8 0.4 67 67 A V E -AB 52 111A 9 -15,-3.2 -15,-1.4 -2,-0.5 2,-0.7 -0.891 7.6-166.8-105.6 116.9 -14.7 -33.6 1.9 68 68 A Y E -AB 51 110A 0 42,-3.4 42,-2.5 -2,-0.6 -17,-0.2 -0.908 5.1-175.2-105.3 110.9 -14.7 -33.9 5.7 69 69 A R E -A 50 0A 41 -19,-2.8 -19,-2.2 -2,-0.7 40,-0.1 -0.933 6.6-175.1-110.4 113.6 -16.2 -37.2 6.9 70 70 A P + 0 0 21 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.571 66.4 5.7 -87.0 -11.2 -16.5 -37.3 10.7 71 71 A R S S- 0 0 113 36,-0.1 2,-0.1 2,-0.1 5,-0.1 -0.948 82.0 -87.8-159.0 169.5 -17.7 -40.9 11.0 72 72 A D + 0 0 118 -2,-0.3 2,-0.1 -3,-0.0 73,-0.0 -0.477 63.8 102.8 -84.1 160.2 -18.3 -44.1 9.0 73 73 A G - 0 0 40 -2,-0.1 3,-0.4 1,-0.1 -2,-0.1 -0.304 60.9-120.2 134.5 148.7 -21.7 -44.9 7.3 74 74 A E S S+ 0 0 163 1,-0.2 71,-0.1 -2,-0.1 -1,-0.1 0.518 101.4 40.2 -96.2 -9.1 -23.1 -44.9 3.8 75 75 A R S S+ 0 0 148 72,-0.1 71,-0.3 69,-0.1 -1,-0.2 -0.321 75.8 156.0-135.7 53.9 -26.1 -42.4 4.1 76 76 A L E -c 146 0A 7 69,-2.2 71,-2.7 -3,-0.4 74,-0.2 -0.407 48.3-100.4 -78.8 154.2 -24.8 -39.6 6.2 77 77 A P E - 0 0 26 0, 0.0 32,-2.5 0, 0.0 2,-0.3 -0.367 42.5-145.6 -63.4 154.6 -26.3 -36.0 6.2 78 78 A A E -cd 151 109A 1 72,-2.1 74,-2.3 69,-0.3 2,-0.4 -0.928 16.2-161.9-127.3 152.6 -24.2 -33.5 4.2 79 79 A V E -cd 152 110A 0 30,-2.5 32,-3.2 -2,-0.3 2,-0.7 -0.990 10.6-152.9-128.7 121.6 -23.4 -29.8 4.3 80 80 A V E -cd 153 111A 0 72,-2.8 74,-2.2 -2,-0.4 2,-0.4 -0.883 25.9-160.9 -90.4 118.6 -22.0 -28.0 1.3 81 81 A Y E -cd 154 112A 2 30,-3.0 32,-2.5 -2,-0.7 2,-0.5 -0.864 13.9-160.4-113.1 136.6 -20.0 -25.1 2.8 82 82 A Y E -cd 155 113A 0 72,-1.9 74,-1.3 -2,-0.4 81,-0.1 -0.967 18.7-134.5-118.9 115.1 -18.8 -21.9 1.2 83 83 A H - 0 0 1 30,-0.6 79,-0.1 -2,-0.5 9,-0.1 -0.263 17.5-125.3 -64.7 149.8 -15.9 -20.0 2.7 84 84 A G + 0 0 1 74,-0.2 73,-0.1 75,-0.1 7,-0.1 -0.214 52.2 127.7 -80.4-178.6 -16.0 -16.2 3.3 85 85 A G S >> S- 0 0 9 5,-0.1 4,-3.2 71,-0.1 3,-1.8 0.510 86.3 -81.9 132.1 24.7 -13.4 -13.7 2.0 86 86 A G T 34 S- 0 0 10 1,-0.3 135,-0.2 2,-0.2 -2,-0.1 0.592 77.9 -73.2 70.5 14.1 -15.4 -10.9 0.1 87 87 A F T 34 S+ 0 0 10 2,-0.3 31,-3.1 133,-0.1 -1,-0.3 0.406 136.9 65.3 74.8 1.8 -15.6 -13.0 -3.1 88 88 A V T <4 S+ 0 0 0 -3,-1.8 2,-0.2 29,-0.2 -2,-0.2 0.623 96.1 45.4-122.5 -31.3 -11.9 -12.3 -3.5 89 89 A L S < S+ 0 0 7 -4,-3.2 -2,-0.3 -60,-0.0 -59,-0.1 -0.673 78.0 42.0-117.8 168.1 -10.0 -14.0 -0.6 90 90 A G - 0 0 6 -60,-0.2 2,-0.3 -2,-0.2 -5,-0.1 -0.057 45.0-155.5 90.7 176.4 -9.9 -17.3 1.2 91 91 A S > - 0 0 13 -7,-0.1 4,-0.8 1,-0.1 3,-0.2 -0.935 48.8 -74.0-170.4 179.5 -10.0 -21.0 0.3 92 92 A V T >4 S+ 0 0 0 -2,-0.3 3,-0.6 1,-0.2 7,-0.2 0.887 129.3 60.1 -58.4 -31.9 -10.9 -24.3 1.8 93 93 A E G >4 S+ 0 0 64 1,-0.2 3,-1.2 2,-0.2 4,-0.3 0.876 97.5 54.0 -62.0 -45.8 -7.6 -23.9 3.8 94 94 A T G 34 S+ 0 0 0 1,-0.3 -1,-0.2 -3,-0.2 -2,-0.2 0.754 119.0 35.2 -65.1 -22.9 -8.6 -20.6 5.6 95 95 A H G S+ 0 0 13 -3,-1.2 4,-2.2 1,-0.2 5,-0.2 0.863 75.8 51.6 -60.3 -43.2 -10.5 -25.8 7.5 97 97 A H H > S+ 0 0 2 -4,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.927 109.1 49.8 -58.6 -46.3 -10.9 -25.7 11.3 98 98 A V H > S+ 0 0 6 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.895 111.9 49.6 -62.2 -38.7 -14.5 -24.5 11.1 99 99 A C H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.911 110.1 48.6 -71.5 -42.5 -15.4 -27.2 8.7 100 100 A R H X S+ 0 0 52 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.930 114.6 45.9 -58.6 -46.9 -13.8 -30.1 10.7 101 101 A R H X S+ 0 0 59 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.910 111.7 51.6 -66.7 -42.5 -15.5 -28.9 13.9 102 102 A L H X S+ 0 0 4 -4,-2.4 4,-2.7 -5,-0.2 6,-0.4 0.931 112.2 46.6 -54.8 -53.1 -18.8 -28.5 12.1 103 103 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.950 113.6 48.7 -54.1 -51.2 -18.5 -32.1 10.7 104 104 A N H < S+ 0 0 62 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.903 118.0 38.3 -61.3 -44.0 -17.5 -33.5 14.1 105 105 A L H < S+ 0 0 64 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.852 123.1 40.5 -77.7 -35.8 -20.4 -31.8 16.0 106 106 A S H < S- 0 0 1 -4,-2.7 -2,-0.2 -5,-0.3 -3,-0.2 0.780 94.6-135.2 -82.1 -27.8 -23.1 -32.3 13.3 107 107 A G < + 0 0 8 -4,-2.7 2,-0.3 1,-0.3 -3,-0.1 0.526 64.2 127.9 78.1 8.9 -22.1 -35.8 12.3 108 108 A A - 0 0 1 -6,-0.4 2,-0.4 -5,-0.3 -1,-0.3 -0.652 69.1-112.3 -97.5 150.4 -22.5 -34.6 8.7 109 109 A V E - d 0 78A 0 -32,-2.5 -30,-2.5 -2,-0.3 2,-0.5 -0.685 35.2-148.4 -72.6 127.4 -20.1 -34.9 5.8 110 110 A V E -Bd 68 79A 0 -42,-2.5 -42,-3.4 -2,-0.4 2,-0.6 -0.914 10.6-164.6-104.1 127.2 -19.0 -31.4 5.1 111 111 A V E -Bd 67 80A 0 -32,-3.2 -30,-3.0 -2,-0.5 2,-0.5 -0.952 9.0-162.3-109.0 106.1 -18.1 -30.5 1.4 112 112 A S E -Bd 66 81A 0 -46,-2.8 -46,-2.4 -2,-0.6 2,-0.4 -0.832 12.2-143.0 -96.4 126.9 -16.1 -27.2 1.4 113 113 A V E -Bd 65 82A 0 -32,-2.5 2,-1.3 -2,-0.5 -30,-0.6 -0.749 11.0-150.7-103.5 131.0 -16.1 -25.7 -2.0 114 114 A D E -B 64 0A 47 -50,-2.9 -50,-0.5 -2,-0.4 3,-0.1 -0.669 32.9-172.1 -95.7 73.5 -13.1 -23.8 -3.5 115 115 A Y - 0 0 5 -2,-1.3 11,-0.1 1,-0.1 12,-0.1 -0.294 32.2 -84.1 -69.8 155.0 -15.2 -21.5 -5.7 116 116 A R - 0 0 56 9,-0.2 2,-0.3 1,-0.1 10,-0.2 -0.323 48.3-136.5 -62.5 140.4 -13.7 -19.2 -8.3 117 117 A L > - 0 0 31 -29,-0.1 4,-1.8 -3,-0.1 -29,-0.2 -0.718 21.6 -89.0-104.4 148.5 -12.5 -15.8 -7.0 118 118 A A T 4 S+ 0 0 1 -31,-3.1 103,-0.2 -2,-0.3 102,-0.1 -0.546 95.7 31.0 -83.8 158.8 -12.8 -12.2 -8.2 119 119 A P T 4 S+ 0 0 38 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 -1.000 125.6 47.6 -79.5 -9.2 -11.4 -10.2 -10.0 120 120 A E T 4 S+ 0 0 107 1,-0.3 2,-0.5 -3,-0.1 -2,-0.2 0.902 127.1 30.6 -57.8 -38.6 -10.1 -13.0 -12.1 121 121 A H S < S- 0 0 79 -4,-1.8 5,-0.4 3,-0.0 -1,-0.3 -0.867 88.5-157.5-126.2 93.8 -13.6 -14.5 -12.2 122 122 A K > - 0 0 61 -2,-0.5 3,-2.4 -3,-0.4 100,-0.2 -0.257 39.6 -42.0 -68.3 155.9 -16.2 -11.8 -11.9 123 123 A F T 3 S+ 0 0 19 98,-3.0 100,-0.3 1,-0.3 -1,-0.2 -0.296 124.5 32.8 -43.2 133.2 -19.8 -12.3 -10.7 124 124 A P T 3> S+ 0 0 55 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 -0.790 96.9 88.5-100.8 35.3 -21.6 -14.7 -11.5 125 125 A A H <> S+ 0 0 8 -3,-2.4 4,-2.2 1,-0.2 -9,-0.2 0.961 94.3 42.3 -55.1 -56.3 -18.6 -17.1 -11.6 126 126 A A H > S+ 0 0 2 -5,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.823 112.2 54.6 -63.5 -35.9 -18.6 -18.1 -8.0 127 127 A V H > S+ 0 0 2 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.887 108.9 49.1 -63.4 -43.0 -22.5 -18.3 -7.9 128 128 A E H X S+ 0 0 58 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.926 112.7 47.1 -60.2 -46.5 -22.4 -20.8 -10.8 129 129 A D H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.888 109.9 54.1 -62.6 -38.1 -19.7 -22.9 -9.0 130 130 A A H X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.880 113.5 40.2 -68.8 -40.0 -21.6 -22.8 -5.8 131 131 A Y H X S+ 0 0 5 -4,-1.9 4,-2.9 2,-0.2 5,-0.3 0.946 114.9 52.9 -68.8 -50.0 -24.8 -24.2 -7.4 132 132 A D H X S+ 0 0 25 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.853 111.2 46.7 -54.2 -38.9 -22.8 -26.7 -9.6 133 133 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.879 113.0 47.3 -74.7 -42.3 -21.0 -28.1 -6.6 134 134 A A H X S+ 0 0 0 -4,-1.5 4,-1.9 -5,-0.2 -2,-0.2 0.906 113.9 48.2 -63.7 -43.2 -24.1 -28.4 -4.4 135 135 A K H X S+ 0 0 51 -4,-2.9 4,-3.1 2,-0.2 -2,-0.2 0.890 109.5 53.4 -64.1 -39.2 -26.0 -30.1 -7.3 136 136 A W H X S+ 0 0 49 -4,-1.9 4,-2.6 -5,-0.3 -1,-0.2 0.914 105.3 53.8 -64.9 -40.3 -23.0 -32.4 -7.9 137 137 A V H < S+ 0 0 0 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.936 111.6 46.0 -57.9 -44.5 -23.1 -33.5 -4.2 138 138 A A H >< S+ 0 0 9 -4,-1.9 3,-1.1 1,-0.2 -2,-0.2 0.939 115.2 45.8 -61.4 -48.8 -26.8 -34.3 -4.7 139 139 A D H 3< S+ 0 0 96 -4,-3.1 3,-0.3 1,-0.2 -1,-0.2 0.800 118.4 42.4 -66.9 -29.2 -26.2 -36.2 -7.9 140 140 A N T 3X S+ 0 0 22 -4,-2.6 4,-1.6 -5,-0.2 -1,-0.2 -0.055 70.7 128.2-111.3 30.9 -23.1 -38.1 -6.5 141 141 A Y H <>>S+ 0 0 82 -3,-1.1 5,-2.5 1,-0.2 4,-1.1 0.834 72.1 55.2 -49.9 -40.4 -24.5 -39.0 -3.1 142 142 A D H >45S+ 0 0 127 -3,-0.3 3,-0.7 2,-0.2 -1,-0.2 0.933 106.3 48.4 -65.5 -49.5 -23.6 -42.7 -3.6 143 143 A K H 345S+ 0 0 148 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.844 117.1 44.8 -57.0 -36.1 -19.9 -42.0 -4.3 144 144 A L H 3<5S- 0 0 23 -4,-1.6 -1,-0.2 -7,-0.2 -2,-0.2 0.604 107.5-122.5 -85.1 -17.1 -19.8 -39.8 -1.2 145 145 A G T <<5 + 0 0 12 -4,-1.1 -69,-2.2 -3,-0.7 2,-0.3 0.832 68.4 129.6 72.8 33.1 -21.7 -42.0 1.2 146 146 A V E < -c 76 0A 1 -5,-2.5 2,-0.6 -71,-0.3 -1,-0.3 -0.788 65.7-106.0-116.1 161.6 -24.3 -39.3 1.8 147 147 A D E > - 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