==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-NOV-00 1G66 . COMPND 2 MOLECULE: ACETYL XYLAN ESTERASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: PENICILLIUM PURPUROGENUM; . AUTHOR D.GHOSH,M.SAWICKI,P.LALA,M.ERMAN,W.PANGBORN,J.EYZAGUIRRE,R.G . 207 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8038.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 0 0.0 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 . 7 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 27.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 1 0 1 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 2 0 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 . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 S 0 0 172 0, 0.0 78,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 137.6 25.9 7.8 35.2 2 2 A a - 0 0 65 76,-0.1 2,-0.1 1,-0.1 4,-0.0 -0.477 360.0-135.4 -77.4 141.1 22.4 7.0 33.9 3 3 A P - 0 0 24 0, 0.0 3,-0.1 0, 0.0 33,-0.1 -0.353 19.4-117.8 -80.5 169.8 20.1 9.8 33.1 4 4 A A S S+ 0 0 80 1,-0.2 79,-2.6 78,-0.1 2,-0.4 0.851 101.5 25.1 -71.1 -33.1 16.5 9.9 34.1 5 5 A I E -a 83 0A 14 77,-0.2 32,-1.7 28,-0.1 2,-0.4 -0.995 66.4-174.3-136.8 137.0 15.5 9.9 30.4 6 6 A H E -ab 84 37A 10 77,-2.5 79,-2.3 -2,-0.4 2,-0.4 -0.999 9.5-155.0-136.0 138.5 17.3 8.7 27.3 7 7 A V E -ab 85 38A 0 30,-2.5 32,-2.4 -2,-0.4 2,-0.4 -0.885 3.2-160.6-115.7 141.2 16.2 9.1 23.7 8 8 A F E -ab 86 39A 0 77,-2.6 79,-2.5 -2,-0.4 2,-0.4 -0.987 12.6-167.4-116.6 133.6 17.0 7.1 20.6 9 9 A G E -ab 87 40A 0 30,-2.1 32,-2.9 -2,-0.4 2,-0.4 -0.963 6.6-163.8-124.0 138.2 16.6 8.6 17.2 10 10 A A E -a 88 0A 0 77,-2.4 79,-2.6 -2,-0.4 82,-0.2 -0.985 15.8-140.6-125.3 129.5 16.6 6.9 13.8 11 11 A R - 0 0 18 7,-0.5 9,-0.2 -2,-0.4 2,-0.1 -0.240 18.5-101.2 -84.4 169.0 17.0 8.8 10.5 12 12 A E > - 0 0 32 1,-0.2 3,-2.0 79,-0.2 -1,-0.1 -0.344 58.4 -60.0 -86.5 168.0 15.4 8.5 7.1 13 13 A T T 3 S+ 0 0 34 1,-0.3 33,-0.2 -2,-0.1 -1,-0.2 -0.214 119.7 2.0 -58.6 135.1 16.9 6.9 4.0 14 14 A T T 3 S+ 0 0 68 31,-3.2 -1,-0.3 1,-0.3 32,-0.1 0.229 90.9 142.8 70.9 -5.0 20.2 8.6 2.8 15 15 A A < - 0 0 18 -3,-2.0 -1,-0.3 30,-0.1 3,-0.1 -0.283 59.3-100.8 -60.5 148.5 20.3 11.0 5.6 16 16 A S - 0 0 95 1,-0.2 4,-0.3 -3,-0.1 -1,-0.1 -0.231 58.0 -67.2 -65.5 158.4 23.7 11.7 6.9 17 17 A P S S+ 0 0 116 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 -0.172 105.5 43.3 -51.0 140.6 24.9 10.0 10.1 18 18 A G S S- 0 0 20 23,-0.2 -7,-0.5 -3,-0.1 23,-0.2 -0.968 113.7 -33.8 122.5-146.2 22.9 11.2 13.1 19 19 A Y > - 0 0 57 -2,-0.4 3,-2.3 1,-0.2 4,-0.2 0.611 62.1-172.7 -91.5 -19.2 19.3 11.8 13.6 20 20 A G G > S- 0 0 27 -4,-0.3 3,-1.9 1,-0.3 -1,-0.2 -0.276 75.1 -13.8 50.8-140.4 18.2 13.1 10.2 21 21 A S G > S+ 0 0 34 1,-0.3 3,-0.7 2,-0.2 4,-0.4 0.539 126.7 77.0 -74.4 -2.7 14.6 14.4 10.5 22 22 A S G <> S+ 0 0 0 -3,-2.3 4,-2.4 1,-0.2 3,-0.3 0.649 74.1 87.0 -70.9 -12.1 14.1 12.7 13.8 23 23 A S H <> S+ 0 0 39 -3,-1.9 4,-3.2 1,-0.2 5,-0.3 0.851 75.1 63.9 -58.2 -37.6 16.1 15.6 15.2 24 24 A T H <> S+ 0 0 69 -3,-0.7 4,-1.7 1,-0.2 -1,-0.2 0.949 112.8 32.3 -54.2 -52.4 13.1 17.8 15.7 25 25 A V H > S+ 0 0 3 -4,-0.4 4,-2.5 -3,-0.3 -1,-0.2 0.899 116.8 55.5 -75.1 -40.0 11.4 15.6 18.2 26 26 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.954 112.6 44.2 -53.4 -47.8 14.7 14.3 19.8 27 27 A N H X S+ 0 0 88 -4,-3.2 4,-2.2 1,-0.2 -1,-0.2 0.833 109.1 56.7 -66.8 -34.8 15.7 17.9 20.4 28 28 A G H X S+ 0 0 16 -4,-1.7 4,-1.4 -5,-0.3 -1,-0.2 0.908 110.2 44.9 -61.3 -42.7 12.3 18.8 21.7 29 29 A V H X S+ 0 0 0 -4,-2.5 4,-1.2 2,-0.2 3,-0.3 0.938 112.4 51.0 -67.9 -45.7 12.5 16.1 24.3 30 30 A L H < S+ 0 0 50 -4,-2.5 3,-0.4 1,-0.2 6,-0.3 0.885 111.6 47.3 -60.6 -37.9 16.1 17.0 25.3 31 31 A S H < S+ 0 0 91 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.797 109.9 53.3 -75.6 -23.1 15.2 20.6 25.7 32 32 A A H < S+ 0 0 32 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.640 116.7 39.7 -78.1 -20.3 12.1 19.7 27.8 33 33 A Y S >< S- 0 0 36 -4,-1.2 3,-2.6 -3,-0.4 -1,-0.2 -0.694 80.8-152.0-134.6 79.6 14.2 17.6 30.1 34 34 A P T 3 S+ 0 0 120 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.213 85.5 31.2 -51.8 139.0 17.6 19.0 31.0 35 35 A G T 3 S+ 0 0 67 1,-0.4 -30,-0.1 -5,-0.1 -4,-0.1 0.135 89.8 126.8 92.8 -18.3 20.1 16.3 31.8 36 36 A S < - 0 0 18 -3,-2.6 -1,-0.4 -6,-0.3 2,-0.3 -0.316 46.6-150.0 -65.5 156.8 18.4 13.9 29.4 37 37 A T E -b 6 0A 59 -32,-1.7 -30,-2.5 -3,-0.1 2,-0.3 -0.849 9.1-161.1-128.1 163.4 20.6 12.3 26.8 38 38 A A E -b 7 0A 29 -2,-0.3 2,-0.3 -32,-0.2 -30,-0.2 -0.980 4.9-167.8-142.1 151.9 20.2 11.0 23.3 39 39 A E E -b 8 0A 65 -32,-2.4 -30,-2.1 -2,-0.3 2,-0.3 -0.992 21.3-126.7-136.8 149.7 21.8 8.7 20.8 40 40 A A E -b 9 0A 14 -2,-0.3 2,-0.7 -32,-0.2 -30,-0.2 -0.684 23.8-122.1 -87.3 142.8 21.3 8.1 17.1 41 41 A I - 0 0 2 -32,-2.9 2,-1.2 -2,-0.3 -30,-0.4 -0.764 24.2-151.4 -79.4 115.1 20.7 4.6 15.9 42 42 A N + 0 0 129 -2,-0.7 -1,-0.1 25,-0.1 -32,-0.1 -0.133 41.1 142.8 -91.9 46.1 23.5 4.2 13.4 43 43 A Y - 0 0 7 -2,-1.2 -32,-0.1 1,-0.1 17,-0.1 -0.169 67.7 -92.4 -76.5 174.3 21.9 1.8 11.0 44 44 A P - 0 0 22 0, 0.0 -30,-0.2 0, 0.0 3,-0.1 0.827 38.7-165.0 -62.3 -34.3 22.4 2.0 7.2 45 45 A A + 0 0 0 15,-0.3 -31,-3.2 1,-0.2 2,-0.3 0.933 43.7 138.6 42.4 60.5 19.4 4.1 6.5 46 46 A b - 0 0 0 -33,-0.2 14,-0.2 10,-0.2 -1,-0.2 -0.861 51.9-168.5-134.9 160.8 19.8 3.1 2.9 47 47 A G S S- 0 0 32 -2,-0.3 9,-0.3 -3,-0.1 10,-0.2 -0.188 80.2 -64.1-142.4 40.1 17.9 2.1 -0.2 48 48 A G S S+ 0 0 45 7,-2.6 8,-0.2 1,-0.3 2,-0.2 0.242 93.3 135.9 96.9 -10.0 20.6 0.9 -2.5 49 49 A Q > > - 0 0 76 6,-0.3 5,-2.4 1,-0.1 3,-0.9 -0.446 56.8-135.1 -75.1 144.4 22.4 4.2 -2.9 50 50 A S G > 5S+ 0 0 115 1,-0.2 3,-2.0 3,-0.2 -1,-0.1 0.841 99.6 68.5 -66.0 -33.1 26.1 4.2 -2.7 51 51 A S G 3 5S+ 0 0 96 1,-0.3 -1,-0.2 2,-0.1 -5,-0.0 0.841 104.9 41.9 -55.8 -34.9 26.2 7.3 -0.4 52 52 A b G < 5S- 0 0 22 -3,-0.9 3,-0.3 3,-0.1 -1,-0.3 0.182 133.3 -85.3-102.6 18.0 24.7 5.3 2.4 53 53 A G T < 5 - 0 0 68 -3,-2.0 -3,-0.2 1,-0.2 -2,-0.1 0.380 59.4 -92.8 97.6 2.4 26.7 2.2 1.9 54 54 A G S - 0 0 53 -9,-0.3 4,-3.1 -8,-0.2 5,-0.2 -0.193 29.5-103.0 -61.5 164.1 19.1 -2.4 -0.2 57 57 A Y H > S+ 0 0 41 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.904 124.1 53.1 -58.0 -40.4 16.1 -1.1 1.7 58 58 A S H > S+ 0 0 50 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.914 112.7 42.0 -62.4 -44.8 15.4 -4.7 2.8 59 59 A S H > S+ 0 0 45 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.886 114.1 52.4 -68.5 -41.5 18.9 -5.1 4.2 60 60 A S H X S+ 0 0 0 -4,-3.1 4,-2.5 2,-0.2 -15,-0.3 0.925 111.1 47.4 -57.6 -47.8 18.9 -1.6 5.7 61 61 A V H X S+ 0 0 0 -4,-2.9 4,-2.7 -5,-0.2 5,-0.2 0.930 112.4 48.6 -61.0 -47.8 15.6 -2.3 7.4 62 62 A A H X S+ 0 0 35 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.932 114.1 45.7 -60.4 -44.4 16.8 -5.7 8.8 63 63 A Q H X S+ 0 0 97 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.876 112.2 53.1 -65.7 -35.9 20.0 -4.2 10.0 64 64 A G H X S+ 0 0 0 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.892 105.4 52.0 -65.6 -41.0 18.1 -1.3 11.5 65 65 A I H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.945 113.5 45.2 -59.6 -47.5 15.7 -3.5 13.4 66 66 A A H X S+ 0 0 47 -4,-2.0 4,-2.8 -5,-0.2 -2,-0.2 0.888 112.2 52.0 -63.5 -37.5 18.7 -5.3 14.9 67 67 A A H X S+ 0 0 32 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.883 110.2 48.1 -68.4 -38.5 20.5 -2.1 15.6 68 68 A V H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.4 0.958 114.2 46.6 -62.4 -51.8 17.5 -0.6 17.5 69 69 A A H X S+ 0 0 7 -4,-2.6 4,-2.9 -5,-0.2 5,-0.3 0.939 114.7 46.2 -57.5 -47.9 17.1 -3.8 19.5 70 70 A S H X S+ 0 0 79 -4,-2.8 4,-2.2 -5,-0.2 5,-0.3 0.931 116.1 44.4 -62.9 -46.5 20.7 -4.0 20.4 71 71 A A H X S+ 0 0 19 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.927 119.5 40.5 -64.3 -45.7 21.1 -0.4 21.3 72 72 A V H X S+ 0 0 0 -4,-3.0 4,-2.9 -5,-0.2 5,-0.2 0.920 116.4 48.9 -72.3 -42.2 17.9 -0.2 23.3 73 73 A N H X S+ 0 0 37 -4,-2.9 4,-2.0 -5,-0.4 -2,-0.2 0.911 114.8 44.8 -64.0 -44.4 18.3 -3.6 25.0 74 74 A S H X S+ 0 0 71 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.915 113.7 49.2 -68.1 -39.5 21.9 -2.9 26.0 75 75 A F H X S+ 0 0 26 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.924 110.0 52.0 -65.7 -42.6 21.1 0.6 27.2 76 76 A N H < S+ 0 0 6 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.894 109.3 49.5 -60.0 -39.6 18.2 -0.7 29.3 77 77 A S H < S+ 0 0 90 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.892 114.8 44.7 -67.5 -36.2 20.4 -3.3 30.9 78 78 A Q H < S+ 0 0 153 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.855 130.7 24.0 -66.6 -36.8 23.0 -0.6 31.7 79 79 A a S >< S+ 0 0 10 -4,-2.5 3,-1.9 -5,-0.2 -1,-0.3 -0.651 70.5 170.0-133.5 68.7 20.3 1.9 32.9 80 80 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.677 77.9 47.5 -68.6 -16.9 17.4 -0.2 34.0 81 81 A S T 3 S+ 0 0 101 2,-0.1 2,-0.4 -78,-0.1 -5,-0.1 0.336 85.9 110.5-103.9 9.2 15.5 2.7 35.6 82 82 A T < - 0 0 1 -3,-1.9 2,-0.3 -6,-0.2 -77,-0.2 -0.690 68.4-128.6 -85.5 129.6 15.9 5.2 32.8 83 83 A K E -a 5 0A 75 -79,-2.6 -77,-2.5 -2,-0.4 2,-0.4 -0.609 26.2-144.2 -76.1 137.7 12.8 6.0 30.8 84 84 A I E -ac 6 125A 0 40,-3.0 42,-2.8 -2,-0.3 43,-1.3 -0.854 15.1-168.0-111.3 138.2 13.3 5.6 27.1 85 85 A V E -ac 7 127A 0 -79,-2.3 -77,-2.6 -2,-0.4 2,-0.4 -0.979 8.5-158.2-119.5 134.4 11.9 7.6 24.2 86 86 A L E -ac 8 128A 0 41,-2.2 43,-3.0 -2,-0.4 2,-0.4 -0.932 9.4-178.0-108.7 139.9 12.1 6.3 20.6 87 87 A V E +ac 9 129A 1 -79,-2.5 -77,-2.4 -2,-0.4 2,-0.4 -0.978 5.8 174.9-137.2 121.8 11.9 8.7 17.6 88 88 A G E -ac 10 130A 1 41,-2.7 43,-2.1 -2,-0.4 2,-0.6 -0.992 15.5-156.0-134.5 129.1 12.0 7.3 14.1 89 89 A Y E > - c 0 131A 2 -79,-2.6 3,-2.4 -2,-0.4 2,-0.2 -0.919 60.4 -49.5-108.7 118.4 11.5 9.2 10.9 90 90 A S T >> S+ 0 0 11 41,-3.5 4,-2.3 -2,-0.6 3,-0.8 -0.384 139.6 12.5 62.0-116.5 10.4 7.3 7.7 91 91 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.869 131.3 58.1 -55.4 -32.4 12.6 4.3 7.4 92 92 A G H <> S+ 0 0 0 -3,-2.4 4,-1.4 1,-0.2 -1,-0.3 0.851 105.1 49.0 -66.0 -33.4 13.7 5.1 10.9 93 93 A G H <> S+ 0 0 0 -3,-0.8 4,-2.6 38,-0.3 -2,-0.2 0.916 108.1 55.0 -66.7 -42.1 10.1 4.8 12.1 94 94 A E H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.922 107.8 47.6 -56.6 -46.8 9.7 1.5 10.3 95 95 A I H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.898 114.6 46.0 -68.6 -34.8 12.7 -0.1 12.0 96 96 A M H X S+ 0 0 0 -4,-1.4 4,-2.5 -5,-0.2 5,-0.3 0.865 109.0 56.8 -71.0 -36.9 11.5 1.1 15.4 97 97 A D H X S+ 0 0 3 -4,-2.6 4,-2.9 2,-0.2 5,-0.4 0.943 111.4 42.0 -57.8 -52.0 8.0 -0.1 14.7 98 98 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 18,-0.5 0.930 114.8 50.7 -62.0 -45.8 9.1 -3.6 14.0 99 99 A A H < S+ 0 0 0 -4,-2.1 18,-1.9 -5,-0.2 17,-1.8 0.903 121.6 31.8 -60.3 -43.0 11.5 -3.7 16.9 100 100 A L H < S+ 0 0 1 -4,-2.5 -2,-0.2 16,-0.2 -3,-0.2 0.875 131.5 29.9 -82.1 -41.6 8.9 -2.4 19.4 101 101 A c H < S- 0 0 5 -4,-2.9 -3,-0.2 -5,-0.3 14,-0.2 0.591 88.9-156.1 -97.9 -13.4 5.7 -3.9 18.0 102 102 A G < + 0 0 0 -4,-2.1 -1,-0.2 -5,-0.4 12,-0.2 -0.338 47.7 129.9 65.6-152.0 7.0 -7.1 16.4 103 103 A G S S- 0 0 29 10,-2.8 10,-0.2 -4,-0.1 11,-0.1 0.382 71.3-115.6 86.2 -7.1 4.9 -8.5 13.6 104 104 A G - 0 0 1 8,-0.3 7,-0.2 -6,-0.3 9,-0.1 -0.098 22.2 -97.5 68.7-171.4 7.9 -8.7 11.2 105 105 A D B > > -F 110 0B 1 5,-2.6 5,-2.0 1,-0.1 3,-1.5 -0.690 40.4-177.2-143.5 79.7 8.2 -6.7 8.0 106 106 A P G > 5S+ 0 0 99 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.854 77.5 56.0 -61.4 -37.6 7.1 -9.2 5.4 107 107 A N G 3 5S+ 0 0 117 1,-0.3 -49,-0.1 2,-0.1 46,-0.0 0.764 111.2 47.1 -65.2 -22.1 7.6 -7.0 2.3 108 108 A Q G < 5S- 0 0 30 -3,-1.5 -1,-0.3 2,-0.1 -46,-0.2 0.331 117.1-111.0 -97.9 6.5 11.2 -6.6 3.5 109 109 A G T < 5 + 0 0 55 -3,-1.7 2,-1.1 -4,-0.3 -2,-0.1 0.731 69.3 144.4 73.2 16.3 11.8 -10.2 4.1 110 110 A Y B < +F 105 0B 35 -5,-2.0 -5,-2.6 1,-0.2 -1,-0.2 -0.816 21.9 174.2 -92.3 97.2 12.1 -9.7 7.9 111 111 A T + 0 0 123 -2,-1.1 2,-0.4 -7,-0.2 -1,-0.2 0.668 41.0 96.5 -86.4 -27.3 10.4 -12.9 8.9 112 112 A N - 0 0 78 1,-0.1 -8,-0.3 -7,-0.1 -7,-0.1 -0.605 50.9-168.3 -68.1 123.2 10.7 -13.0 12.7 113 113 A T + 0 0 97 -2,-0.4 -10,-2.8 -10,-0.2 -1,-0.1 0.399 48.8 112.9 -92.0 1.4 7.4 -11.7 14.1 114 114 A A S S- 0 0 46 -12,-0.2 -10,-0.2 -11,-0.1 -12,-0.2 -0.404 79.9-102.2 -72.0 149.5 8.7 -11.4 17.7 115 115 A V - 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0 0 103 -9,-2.4 3,-1.7 1,-0.2 4,-0.5 -0.821 45.2-172.2-113.4 97.0 3.0 14.6 -2.8 184 184 A A T >> S+ 0 0 38 -2,-0.8 3,-1.3 1,-0.3 4,-0.8 0.774 79.9 74.9 -54.8 -27.9 6.4 13.5 -1.4 185 185 A A H >> S+ 0 0 80 1,-0.3 3,-1.1 2,-0.2 4,-0.5 0.869 86.5 62.4 -56.4 -34.6 6.8 16.9 0.2 186 186 A T H X4 S+ 0 0 29 -3,-1.7 3,-1.2 1,-0.3 -1,-0.3 0.869 95.7 61.7 -57.5 -32.7 4.4 15.9 2.8 187 187 A H H <4 S+ 0 0 7 -3,-1.3 3,-0.5 -4,-0.5 -1,-0.3 0.805 103.5 48.5 -60.6 -30.7 6.8 13.1 3.8 188 188 A Q H << S+ 0 0 93 -3,-1.1 3,-0.3 -4,-0.8 -1,-0.3 0.614 101.4 64.2 -90.5 -8.0 9.4 15.6 4.7 189 189 A G S+ 0 0 0 -3,-0.5 4,-3.0 1,-0.2 5,-0.5 0.770 73.2 64.9 -72.0 -23.8 6.2 16.0 10.0 191 191 A G H > S+ 0 0 8 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.962 112.7 32.8 -59.0 -51.2 8.7 17.6 12.3 192 192 A S H 4 S+ 0 0 116 -3,-0.2 4,-0.3 2,-0.2 -2,-0.2 0.904 123.6 48.0 -71.2 -38.7 7.2 21.0 12.0 193 193 A E H < S+ 0 0 82 -4,-2.2 -2,-0.2 1,-0.2 4,-0.2 0.929 132.1 11.3 -67.2 -48.5 3.7 19.7 11.5 194 194 A Y H X S+ 0 0 18 -4,-3.0 4,-2.9 -5,-0.2 5,-0.2 0.355 93.9 103.1-116.9 2.6 3.5 17.2 14.4 195 195 A G H X S+ 0 0 10 -4,-1.4 4,-2.6 -5,-0.5 5,-0.2 0.873 85.7 48.2 -60.2 -40.0 6.5 17.9 16.5 196 196 A S H > S+ 0 0 92 -4,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.917 112.4 48.3 -68.4 -42.8 4.5 19.8 19.1 197 197 A Q H > S+ 0 0 93 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.916 112.8 49.8 -56.2 -45.6 1.9 17.0 19.3 198 198 A A H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.928 111.0 47.7 -62.9 -44.9 4.6 14.5 19.6 199 199 A L H X S+ 0 0 37 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.906 109.8 53.6 -63.2 -40.0 6.4 16.4 22.4 200 200 A A H X S+ 0 0 59 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.909 109.9 48.2 -59.5 -41.7 3.1 16.8 24.2 201 201 A F H X S+ 0 0 24 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.954 111.0 49.7 -63.9 -47.5 2.6 13.0 24.0 202 202 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 3,-0.3 0.928 111.5 49.3 -55.1 -50.3 6.1 12.3 25.3 203 203 A K H X S+ 0 0 97 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.882 108.4 53.6 -59.1 -39.3 5.6 14.7 28.2 204 204 A S H < S+ 0 0 75 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.853 114.2 42.3 -60.9 -34.2 2.3 13.1 29.1 205 205 A K H < S+ 0 0 89 -4,-1.8 -2,-0.2 -3,-0.3 -1,-0.2 0.801 119.1 41.6 -85.3 -31.2 4.0 9.7 29.2 206 206 A L H < 0 0 10 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.844 360.0 360.0 -81.1 -39.1 7.1 10.7 31.0 207 207 A G < 0 0 97 -4,-2.4 -3,-0.1 -5,-0.3 -4,-0.1 0.646 360.0 360.0 87.3 360.0 5.7 13.0 33.6