==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-JUN-05 2A3C . COMPND 2 MOLECULE: CHITINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS; . AUTHOR F.V.RAO,O.A.ANDERSEN,K.A.VORA,J.A.DEMARTINO,D.M.F.VAN AALTEN . 789 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30028.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 555 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 94 11.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 1 0.1 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 . 56 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.3 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 3 4 2 1 1 1 2 0 2 0 2 0 0 0 2 0 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 6 6 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 . 4 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 39 A A 0 0 125 0, 0.0 2,-0.3 0, 0.0 374,-0.2 0.000 360.0 360.0 360.0 -56.3 76.6 54.1 17.4 2 40 A S B -A 374 0A 67 372,-1.8 372,-2.7 370,-0.1 2,-0.0 -0.999 360.0-109.3-154.9 155.7 77.6 57.7 18.5 3 41 A S + 0 0 111 -2,-0.3 2,-0.3 370,-0.2 371,-0.0 -0.293 54.7 114.5 -75.8 165.2 78.4 61.2 17.4 4 42 A G - 0 0 30 248,-0.1 368,-0.3 369,-0.1 369,-0.1 -0.958 63.1 -32.7 159.5-171.1 81.9 62.6 17.6 5 43 A Y B -b 372 0B 40 366,-2.2 368,-3.1 -2,-0.3 2,-0.3 -0.375 48.7-136.7 -76.5 153.5 84.7 63.9 15.3 6 44 A R E -c 342 0C 23 335,-1.9 337,-2.4 366,-0.2 2,-0.5 -0.812 5.9-157.6-105.9 149.3 85.5 62.6 11.8 7 45 A S E +c 343 0C 2 -2,-0.3 25,-3.0 335,-0.2 26,-2.2 -0.939 24.0 179.7-129.4 104.9 89.0 61.9 10.5 8 46 A V E +cd 344 33C 0 335,-3.0 337,-1.9 -2,-0.5 2,-0.4 -0.866 9.1 176.6-115.5 137.0 88.9 62.0 6.8 9 47 A V E -cd 345 34C 0 24,-1.9 26,-2.9 -2,-0.4 2,-0.4 -0.998 26.4-127.4-143.3 144.4 91.7 61.5 4.2 10 48 A Y E - d 0 35C 2 335,-2.3 338,-3.0 -2,-0.4 2,-0.5 -0.715 16.6-166.9 -84.7 132.8 91.9 61.3 0.5 11 49 A F E - d 0 36C 0 24,-2.7 26,-2.3 -2,-0.4 2,-0.5 -0.992 14.3-153.6-115.4 117.9 93.7 58.3 -1.0 12 50 A V E > - d 0 37C 0 -2,-0.5 3,-2.4 24,-0.2 4,-0.2 -0.820 13.4-136.2 -97.9 131.7 94.4 59.1 -4.7 13 51 A N G > S+ 0 0 6 24,-2.9 3,-0.8 -2,-0.5 25,-0.1 0.703 101.8 61.7 -62.4 -17.4 94.6 56.1 -7.0 14 52 A W G > S+ 0 0 89 23,-0.2 3,-1.4 1,-0.2 5,-0.4 0.468 80.0 88.9 -84.1 1.0 97.7 57.4 -8.8 15 53 A A G < S+ 0 0 0 -3,-2.4 6,-2.9 1,-0.3 -1,-0.2 0.719 73.6 69.9 -69.1 -18.3 99.5 57.3 -5.5 16 54 A I G < S+ 0 0 9 -3,-0.8 -1,-0.3 4,-0.2 -2,-0.1 0.583 96.9 55.0 -75.9 -9.3 100.5 53.7 -6.2 17 55 A Y S X S- 0 0 97 -3,-1.4 3,-1.4 4,-0.1 -2,-0.1 0.697 124.1 -4.7 -89.7-108.2 102.9 54.8 -9.0 18 56 A G T 3 S+ 0 0 54 1,-0.3 -3,-0.1 -4,-0.3 -2,-0.1 0.889 135.0 53.4 -53.8 -46.2 105.7 57.3 -8.4 19 57 A R T 3 S- 0 0 54 -5,-0.4 -1,-0.3 2,-0.1 -3,-0.1 0.612 95.3-146.6 -66.2 -14.8 104.6 58.0 -4.8 20 58 A N < + 0 0 122 -3,-1.4 2,-0.5 1,-0.2 -4,-0.2 0.853 47.3 143.1 48.6 45.5 104.8 54.2 -4.1 21 59 A H - 0 0 16 -6,-2.9 -1,-0.2 -7,-0.1 -2,-0.1 -0.962 25.9-178.7-121.6 126.3 101.9 54.5 -1.7 22 60 A N > - 0 0 17 -2,-0.5 3,-2.9 -3,-0.1 4,-0.4 -0.818 43.1-100.3-124.0 162.2 99.2 51.9 -1.4 23 61 A P G > S+ 0 0 0 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.850 117.7 66.5 -48.2 -38.4 96.0 51.4 0.7 24 62 A Q G 3 S+ 0 0 77 1,-0.3 4,-0.1 3,-0.1 -3,-0.0 0.698 94.3 60.8 -57.6 -20.1 97.8 49.1 3.1 25 63 A D G < S+ 0 0 93 -3,-2.9 -1,-0.3 2,-0.1 -4,-0.0 0.580 78.2 115.9 -83.8 -10.8 99.9 52.2 4.1 26 64 A L S < S- 0 0 10 -3,-2.4 2,-2.5 -4,-0.4 3,-0.2 -0.306 74.7-124.9 -62.0 138.2 96.8 54.1 5.3 27 65 A P > + 0 0 25 0, 0.0 3,-2.6 0, 0.0 4,-0.2 -0.371 44.2 169.9 -80.1 63.7 96.7 54.8 9.1 28 66 A V G > + 0 0 23 -2,-2.5 3,-1.1 1,-0.3 -2,-0.0 0.729 65.9 59.7 -53.7 -28.7 93.3 53.1 9.3 29 67 A E G 3 S+ 0 0 107 1,-0.2 -1,-0.3 -3,-0.2 -3,-0.0 0.725 107.5 48.5 -76.2 -11.0 93.1 53.0 13.1 30 68 A R G < S+ 0 0 86 -3,-2.6 2,-0.3 338,-0.0 -1,-0.2 0.237 103.5 76.3-108.6 14.5 93.2 56.8 13.1 31 69 A L < - 0 0 0 -3,-1.1 -23,-0.2 -4,-0.2 3,-0.1 -0.896 45.6-174.2-126.0 154.1 90.6 57.4 10.4 32 70 A T S S+ 0 0 0 -25,-3.0 59,-2.8 1,-0.3 2,-0.3 0.612 80.8 26.0-112.0 -27.8 86.8 57.3 10.1 33 71 A H E -de 8 91C 0 -26,-2.2 -24,-1.9 57,-0.2 2,-0.4 -0.998 55.5-162.4-143.2 139.0 86.6 57.9 6.3 34 72 A V E -de 9 92C 0 57,-2.5 59,-3.0 -2,-0.3 2,-0.7 -0.969 13.1-152.3-116.4 131.3 88.7 57.4 3.2 35 73 A L E -de 10 93C 0 -26,-2.9 -24,-2.7 -2,-0.4 2,-0.8 -0.918 11.3-152.2-104.6 109.4 87.9 59.3 0.0 36 74 A Y E -de 11 94C 1 57,-2.8 59,-2.8 -2,-0.7 2,-0.3 -0.747 28.2-118.4 -87.4 108.9 89.0 57.2 -3.0 37 75 A A E +de 12 95C 0 -26,-2.3 -24,-2.9 -2,-0.8 -23,-0.2 -0.806 58.8 6.7-105.4 141.3 89.8 59.6 -5.8 38 76 A F E + 0 0 23 57,-0.6 13,-0.5 -2,-0.3 2,-0.3 0.554 35.6 163.5-140.6 147.8 88.7 60.0 -8.5 39 77 A A E -Fe 50 96C 0 56,-2.3 58,-2.3 -3,-0.2 11,-0.2 -0.663 35.2-139.6 -93.3 152.8 85.8 58.6 -10.7 40 78 A N E -F 49 0C 15 9,-2.8 9,-2.5 -2,-0.3 2,-0.4 -0.565 6.5-131.3-106.5 175.9 85.0 60.7 -13.8 41 79 A V E -F 48 0C 1 7,-0.2 7,-0.2 60,-0.2 6,-0.1 -0.998 13.5-126.7-135.0 131.1 81.6 61.7 -15.3 42 80 A R > - 0 0 105 5,-2.9 4,-3.1 -2,-0.4 5,-0.3 -0.666 19.4-150.3 -76.8 116.1 80.4 61.5 -18.9 43 81 A P T 4 S+ 0 0 38 0, 0.0 -1,-0.2 0, 0.0 71,-0.1 0.763 91.8 45.8 -59.2 -27.9 79.1 65.0 -19.7 44 82 A E T 4 S+ 0 0 169 1,-0.1 70,-0.1 3,-0.1 -2,-0.0 0.797 127.9 22.2 -88.8 -29.4 76.6 63.7 -22.2 45 83 A T T 4 S- 0 0 64 -3,-0.2 72,-0.2 2,-0.1 3,-0.1 0.594 92.0-124.4-113.2 -15.8 75.1 60.9 -20.3 46 84 A G < + 0 0 0 -4,-3.1 2,-0.2 1,-0.3 75,-0.1 0.488 54.5 158.8 82.7 0.7 75.8 61.6 -16.6 47 85 A E - 0 0 73 -5,-0.3 -5,-2.9 -6,-0.1 2,-0.4 -0.402 32.0-147.8 -64.9 128.0 77.5 58.2 -16.4 48 86 A V E +F 41 0C 3 69,-0.4 2,-0.3 70,-0.3 -7,-0.2 -0.797 26.3 172.8 -94.8 135.8 80.0 58.0 -13.4 49 87 A Y E -F 40 0C 51 -9,-2.5 -9,-2.8 -2,-0.4 2,-0.1 -0.997 36.4-105.6-148.8 152.5 83.0 55.7 -14.1 50 88 A M E -F 39 0C 40 -2,-0.3 3,-0.2 -11,-0.2 -11,-0.2 -0.480 27.3-155.0 -72.3 144.5 86.3 54.5 -12.6 51 89 A T S S+ 0 0 48 -13,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.538 75.0 38.2-103.8 -8.5 89.3 56.0 -14.4 52 90 A D > - 0 0 38 1,-0.1 4,-3.2 2,-0.1 5,-0.2 -0.716 56.7-177.9-146.5 88.7 92.3 53.6 -13.9 53 91 A S H >>S+ 0 0 63 -2,-0.3 4,-2.7 1,-0.2 5,-1.6 0.850 82.9 55.0 -58.7 -37.7 91.3 50.0 -14.1 54 92 A W H >>S+ 0 0 108 3,-0.2 5,-2.9 1,-0.2 4,-0.9 0.980 116.1 36.4 -61.2 -53.9 94.8 48.7 -13.4 55 93 A A H 45S+ 0 0 0 3,-0.2 21,-2.9 1,-0.2 22,-0.2 0.913 122.9 45.7 -63.7 -43.0 95.1 50.7 -10.2 56 94 A D H <5S- 0 0 1 -4,-3.2 21,-2.5 19,-0.2 22,-0.3 0.943 137.1 -9.8 -68.2 -50.6 91.5 50.3 -9.2 57 95 A I H <5S+ 0 0 41 -4,-2.7 17,-2.5 -5,-0.2 18,-0.2 0.524 123.5 55.7-133.0 -4.9 90.9 46.6 -9.8 58 96 A E T << + 0 0 85 -5,-1.6 -4,-0.2 -4,-0.9 -3,-0.2 0.773 68.2 106.3-104.6 -30.1 93.8 44.8 -11.6 59 97 A K < - 0 0 33 -5,-2.9 16,-2.7 -6,-0.3 2,-0.6 -0.251 60.8-141.9 -55.8 132.7 97.0 45.3 -9.7 60 98 A H - 0 0 45 14,-0.2 -1,-0.1 4,-0.1 3,-0.1 -0.862 20.9-179.0-100.3 124.5 98.0 42.2 -7.9 61 99 A Y > - 0 0 18 -2,-0.6 3,-2.0 1,-0.2 14,-0.0 -0.531 51.2 -59.8-105.2 178.6 99.6 42.6 -4.5 62 100 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.380 129.4 32.0 -61.5 137.7 100.8 39.7 -2.3 63 101 A G T 3 S+ 0 0 66 1,-0.3 2,-0.7 -3,-0.1 -3,-0.0 0.343 89.3 121.0 96.9 -7.4 98.0 37.3 -1.6 64 102 A D < - 0 0 11 -3,-2.0 -1,-0.3 2,-0.0 2,-0.1 -0.836 60.1-135.0 -95.3 115.5 96.3 38.1 -5.0 65 103 A S - 0 0 32 -2,-0.7 -4,-0.0 1,-0.1 -1,-0.0 -0.388 16.5-165.1 -71.0 141.6 96.0 34.9 -7.0 66 104 A W S S+ 0 0 214 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.603 91.7 42.7 -96.0 -17.5 96.9 34.9 -10.7 67 105 A S S S+ 0 0 103 2,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.486 78.0 122.3-110.1 -3.3 95.0 31.6 -11.2 68 106 A D - 0 0 104 1,-0.1 2,-0.2 4,-0.0 4,-0.2 -0.320 56.5-132.9 -60.5 139.5 91.8 31.9 -9.3 69 107 A T + 0 0 133 2,-0.1 2,-0.2 -2,-0.0 -1,-0.1 -0.513 61.2 56.4 -90.2 165.0 88.7 31.5 -11.5 70 108 A G S S- 0 0 52 -2,-0.2 2,-1.0 2,-0.1 316,-0.1 -0.465 98.7 -58.1 107.3 175.4 85.8 33.8 -11.4 71 109 A N S S+ 0 0 74 314,-0.2 316,-1.8 -2,-0.2 317,-0.4 -0.826 70.1 178.3 -97.9 93.0 85.2 37.5 -11.8 72 110 A N - 0 0 26 -2,-1.0 2,-0.4 314,-0.2 -2,-0.1 -0.791 25.8-142.1-109.7 144.6 87.5 38.9 -9.1 73 111 A V + 0 0 0 -2,-0.3 -15,-0.1 1,-0.1 2,-0.1 -0.841 30.9 154.0-101.4 132.9 88.5 42.4 -8.1 74 112 A Y > + 0 0 20 -17,-2.5 4,-2.2 -2,-0.4 3,-0.3 -0.036 33.6 76.5-123.8-129.4 92.1 43.1 -7.0 75 113 A G H > S- 0 0 0 -16,-2.7 4,-1.3 -18,-0.2 -19,-0.2 0.011 111.4 -33.1 51.7-157.0 93.9 46.4 -7.2 76 114 A C H > S+ 0 0 0 -21,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.838 134.1 64.8 -64.5 -34.7 93.3 49.2 -4.6 77 115 A I H > S+ 0 0 3 -21,-2.5 4,-2.1 -3,-0.3 -1,-0.2 0.914 101.9 46.9 -58.0 -46.6 89.6 48.2 -4.2 78 116 A K H X S+ 0 0 8 -4,-2.2 4,-2.4 -22,-0.3 -1,-0.2 0.924 112.7 50.1 -62.8 -42.5 90.4 44.8 -2.8 79 117 A Q H X S+ 0 0 16 -4,-1.3 4,-2.0 1,-0.2 -1,-0.2 0.889 109.7 50.8 -63.2 -38.9 92.9 46.2 -0.4 80 118 A L H X S+ 0 0 5 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.906 109.1 51.0 -65.5 -40.1 90.4 48.9 0.8 81 119 A Y H X S+ 0 0 2 -4,-2.1 4,-0.8 1,-0.2 3,-0.4 0.930 108.6 51.9 -63.8 -43.2 87.7 46.2 1.4 82 120 A L H >X S+ 0 0 36 -4,-2.4 4,-1.1 1,-0.2 3,-1.0 0.900 106.7 53.3 -60.0 -39.7 90.2 44.2 3.5 83 121 A L H 3X S+ 0 0 22 -4,-2.0 4,-2.0 1,-0.3 -1,-0.2 0.820 99.4 63.7 -64.1 -29.7 91.0 47.3 5.6 84 122 A K H 3< S+ 0 0 1 -4,-1.5 -1,-0.3 -3,-0.4 6,-0.2 0.777 102.4 49.3 -66.5 -23.2 87.2 47.6 6.2 85 123 A K H << S+ 0 0 14 -3,-1.0 3,-0.3 -4,-0.8 -1,-0.2 0.762 108.3 54.1 -84.1 -25.7 87.4 44.3 8.0 86 124 A Q H < S+ 0 0 125 -4,-1.1 2,-0.4 1,-0.3 -2,-0.2 0.863 122.6 25.1 -74.5 -36.3 90.4 45.5 10.1 87 125 A N >< - 0 0 17 -4,-2.0 3,-2.0 3,-0.1 -1,-0.3 -0.911 65.2-168.8-132.2 102.6 88.5 48.7 11.3 88 126 A R T 3 S+ 0 0 62 -2,-0.4 289,-2.6 1,-0.3 -1,-0.1 0.609 89.9 59.5 -67.1 -11.2 84.8 48.3 11.3 89 127 A N T 3 S+ 0 0 13 287,-0.2 2,-0.7 -58,-0.1 -1,-0.3 0.345 82.2 102.3 -98.2 7.0 84.5 52.0 11.9 90 128 A L < - 0 0 0 -3,-2.0 2,-0.4 -6,-0.2 -57,-0.2 -0.811 54.1-167.1 -94.0 114.4 86.4 52.8 8.6 91 129 A K E -e 33 0C 5 -59,-2.8 -57,-2.5 -2,-0.7 2,-0.5 -0.818 6.1-154.4-101.5 140.0 84.1 54.0 5.8 92 130 A V E -e 34 0C 2 -2,-0.4 40,-3.4 -59,-0.2 41,-0.7 -0.963 12.4-170.0-118.2 118.6 85.4 54.1 2.2 93 131 A L E -eg 35 133C 0 -59,-3.0 -57,-2.8 -2,-0.5 2,-0.6 -0.814 24.2-123.3-107.0 146.9 83.6 56.5 -0.1 94 132 A L E -eg 36 134C 0 39,-2.2 41,-3.1 -2,-0.3 2,-0.6 -0.785 26.9-144.4 -86.2 125.9 84.1 56.8 -3.9 95 133 A S E -eg 37 135C 0 -59,-2.8 -56,-2.3 -2,-0.6 -57,-0.6 -0.831 14.7-164.3 -97.5 122.4 85.1 60.4 -4.7 96 134 A I E +eg 39 136C 0 39,-3.4 41,-3.5 -2,-0.6 2,-0.5 -0.903 53.7 6.6-109.7 126.1 83.6 61.7 -7.9 97 135 A G E + g 0 137C 1 -58,-2.3 4,-0.4 -2,-0.5 41,-0.2 -0.931 56.2 175.0 116.1-128.2 85.0 64.8 -9.6 98 136 A G > - 0 0 0 39,-2.6 4,-1.5 -2,-0.5 41,-0.4 -0.281 58.8 -60.5 98.8 170.4 88.1 66.7 -8.6 99 137 A W T 4 S+ 0 0 144 1,-0.2 3,-0.5 2,-0.2 -1,-0.2 0.942 132.3 46.5 -55.2 -54.6 89.7 69.7 -10.5 100 138 A T T 4 S+ 0 0 126 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.897 119.8 37.7 -57.9 -44.6 90.5 67.9 -13.7 101 139 A Y T >4 S+ 0 0 59 -4,-0.4 3,-2.1 1,-0.2 4,-0.2 0.584 88.7 95.7 -86.6 -9.1 87.1 66.2 -14.1 102 140 A S G >X + 0 0 5 -4,-1.5 3,-1.5 -3,-0.5 4,-0.6 0.720 68.4 71.6 -57.2 -24.2 84.9 69.1 -12.8 103 141 A P G 34 S+ 0 0 94 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 0.764 91.2 63.6 -64.3 -17.4 84.1 70.5 -16.2 104 142 A N G <> S+ 0 0 39 -3,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.637 86.7 72.4 -80.2 -13.2 81.9 67.5 -16.8 105 143 A F H <> S+ 0 0 1 -3,-1.5 4,-3.2 -4,-0.2 5,-0.3 0.946 87.2 57.3 -67.8 -52.7 79.5 68.3 -14.0 106 144 A A H X S+ 0 0 22 -4,-0.6 4,-0.9 1,-0.2 -1,-0.1 0.938 115.3 36.7 -47.0 -58.2 77.5 71.2 -15.4 107 145 A P H >4 S+ 0 0 49 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.947 116.8 52.5 -63.4 -46.4 76.4 69.3 -18.5 108 146 A A H >< S+ 0 0 3 -4,-1.7 3,-0.6 1,-0.2 -2,-0.2 0.899 115.4 40.4 -54.8 -43.5 75.9 66.0 -16.8 109 147 A A H 3< S+ 0 0 1 -4,-3.2 -1,-0.2 1,-0.2 -3,-0.1 0.559 92.1 89.6 -84.6 -7.2 73.7 67.5 -14.1 110 148 A S T << S+ 0 0 62 -4,-0.9 2,-0.3 -3,-0.9 -1,-0.2 0.627 86.7 48.4 -66.3 -17.2 71.8 69.8 -16.5 111 149 A T S <> S- 0 0 71 -3,-0.6 4,-2.7 -4,-0.4 5,-0.2 -0.937 78.0-124.7-129.7 154.7 69.1 67.3 -17.3 112 150 A D H > S+ 0 0 78 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.908 112.7 49.7 -55.5 -49.3 66.8 64.9 -15.4 113 151 A A H > S+ 0 0 69 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.899 111.8 48.5 -59.5 -44.5 68.0 61.9 -17.3 114 152 A G H > S+ 0 0 4 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.924 111.9 48.6 -62.9 -45.9 71.6 62.7 -16.7 115 153 A R H X S+ 0 0 28 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.943 114.1 46.9 -60.0 -45.9 71.1 63.3 -13.0 116 154 A K H X S+ 0 0 102 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.861 112.7 48.2 -65.6 -35.4 69.3 60.0 -12.7 117 155 A N H X S+ 0 0 51 -4,-2.3 4,-2.6 2,-0.2 -69,-0.4 0.825 108.1 56.1 -73.7 -32.0 71.9 58.1 -14.7 118 156 A F H X S+ 0 0 1 -4,-2.4 4,-2.7 2,-0.2 -70,-0.3 0.978 111.7 43.4 -59.6 -54.9 74.6 59.7 -12.6 119 157 A A H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.925 115.3 48.6 -56.6 -49.9 72.9 58.3 -9.5 120 158 A K H X S+ 0 0 159 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.916 115.1 42.1 -60.6 -46.4 72.2 54.9 -11.0 121 159 A T H X S+ 0 0 24 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.879 113.8 52.1 -72.0 -35.1 75.8 54.3 -12.4 122 160 A A H X S+ 0 0 0 -4,-2.7 4,-2.1 -5,-0.3 -2,-0.2 0.908 110.5 48.2 -66.7 -40.5 77.5 55.7 -9.2 123 161 A V H X S+ 0 0 9 -4,-2.3 4,-2.8 -5,-0.3 -1,-0.2 0.838 106.7 57.0 -69.1 -29.3 75.4 53.3 -7.0 124 162 A K H X S+ 0 0 93 -4,-1.5 4,-1.5 -5,-0.2 -1,-0.2 0.902 106.6 49.7 -66.9 -38.9 76.2 50.4 -9.4 125 163 A L H X S+ 0 0 28 -4,-1.8 4,-3.1 2,-0.2 5,-0.3 0.944 111.4 50.0 -62.2 -45.3 79.9 51.2 -8.7 126 164 A L H X>S+ 0 0 0 -4,-2.1 4,-1.4 1,-0.2 5,-1.1 0.926 109.7 49.2 -58.8 -45.6 79.1 51.2 -4.9 127 165 A Q H <5S+ 0 0 40 -4,-2.8 -1,-0.2 1,-0.2 256,-0.2 0.775 119.8 37.9 -68.1 -25.9 77.3 47.9 -5.0 128 166 A D H <5S+ 0 0 6 -4,-1.5 258,-0.3 -3,-0.3 -2,-0.2 0.875 120.8 39.8 -90.3 -44.1 80.1 46.2 -6.9 129 167 A L H <5S- 0 0 7 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.487 106.8-113.4 -88.4 -6.7 83.3 47.7 -5.4 130 168 A G T <5 + 0 0 3 -4,-1.4 -38,-0.2 -5,-0.3 2,-0.2 0.869 53.0 162.6 80.5 39.2 82.2 47.8 -1.8 131 169 A F < - 0 0 4 -5,-1.1 -38,-0.2 -6,-0.2 -1,-0.2 -0.519 38.3-146.2 -89.7 160.1 81.9 51.5 -0.9 132 170 A D S S- 0 0 2 -40,-3.4 43,-2.4 1,-0.2 2,-0.3 0.406 74.4 -35.0 -99.9 -3.1 80.1 53.0 2.1 133 171 A G E -gh 93 175C 0 -41,-0.7 -39,-2.2 41,-0.3 2,-0.4 -0.986 63.5 -87.2 170.0-172.2 79.1 56.1 0.2 134 172 A L E -gh 94 176C 0 41,-2.4 43,-2.2 -2,-0.3 2,-0.5 -0.975 19.2-159.2-133.0 140.3 79.9 58.7 -2.4 135 173 A D E -gh 95 177C 0 -41,-3.1 -39,-3.4 -2,-0.4 2,-0.6 -0.972 12.2-153.0-119.2 128.3 81.7 62.0 -2.2 136 174 A I E -gh 96 178C 0 41,-2.6 43,-1.5 -2,-0.5 2,-0.7 -0.907 9.1-172.5-109.5 121.0 81.0 64.6 -4.9 137 175 A D E +g 97 0C 2 -41,-3.5 -39,-2.6 -2,-0.6 2,-0.7 -0.773 11.7 168.3-115.5 88.1 83.8 67.1 -5.7 138 176 A W - 0 0 8 -2,-0.7 2,-0.6 41,-0.4 -39,-0.1 -0.876 24.9-147.9-104.1 108.1 82.5 69.7 -8.1 139 177 A E S S- 0 0 26 -2,-0.7 -37,-0.1 -41,-0.4 -34,-0.0 -0.861 72.5 -12.6-113.7 94.1 84.9 72.6 -8.4 140 178 A Y - 0 0 75 -2,-0.6 -1,-0.3 1,-0.1 6,-0.0 0.650 43.9-149.1-153.3 155.8 82.8 74.6 -8.9 141 179 A P - 0 0 6 0, 0.0 48,-0.1 0, 0.0 49,-0.1 -0.392 28.8-164.4 -58.9 134.0 79.2 75.4 -9.7 142 180 A E + 0 0 150 1,-0.1 2,-0.3 47,-0.1 3,-0.0 0.556 57.2 9.8-101.8 -10.8 79.5 78.7 -11.6 143 181 A N S > S- 0 0 71 1,-0.1 4,-2.4 46,-0.0 3,-0.2 -0.956 85.3 -84.5-157.6 175.6 75.9 80.1 -11.5 144 182 A D H > S+ 0 0 97 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.840 121.3 55.1 -56.2 -40.6 72.4 79.7 -10.1 145 183 A Q H > S+ 0 0 111 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.935 111.2 44.5 -60.0 -47.5 71.4 77.1 -12.6 146 184 A Q H > S+ 0 0 19 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.892 111.3 54.1 -64.0 -39.3 74.3 74.9 -11.8 147 185 A A H X S+ 0 0 1 -4,-2.4 4,-1.8 1,-0.2 44,-0.2 0.934 111.9 45.5 -60.2 -44.3 73.7 75.5 -8.0 148 186 A N H X S+ 0 0 57 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.927 112.8 49.2 -62.9 -48.3 70.2 74.3 -8.6 149 187 A D H X S+ 0 0 10 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.876 105.8 57.7 -60.7 -38.6 71.2 71.3 -10.6 150 188 A F H X S+ 0 0 5 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.951 108.1 47.3 -58.3 -46.2 73.8 70.3 -8.0 151 189 A V H X S+ 0 0 20 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.924 112.0 49.5 -60.8 -43.4 71.0 70.1 -5.4 152 190 A L H X S+ 0 0 70 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.888 110.7 50.8 -63.3 -37.9 68.9 68.1 -7.8 153 191 A L H X S+ 0 0 1 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.938 108.8 50.4 -64.0 -48.9 71.8 65.7 -8.4 154 192 A L H X S+ 0 0 0 -4,-2.7 4,-3.4 1,-0.2 5,-0.2 0.912 109.9 51.3 -56.5 -43.3 72.4 65.2 -4.7 155 193 A K H X S+ 0 0 107 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.914 109.1 50.4 -62.3 -42.4 68.8 64.4 -4.2 156 194 A E H X S+ 0 0 45 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.919 113.5 45.1 -63.2 -42.3 68.9 61.9 -7.0 157 195 A V H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.947 111.0 52.7 -66.3 -47.5 72.0 60.2 -5.5 158 196 A R H X S+ 0 0 20 -4,-3.4 4,-1.9 1,-0.2 -2,-0.2 0.918 111.5 48.4 -53.4 -44.1 70.5 60.3 -2.0 159 197 A T H X S+ 0 0 61 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.913 111.1 47.9 -64.9 -44.1 67.4 58.6 -3.3 160 198 A A H X S+ 0 0 24 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.893 110.0 53.2 -66.6 -37.1 69.3 55.9 -5.2 161 199 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.922 109.7 48.6 -63.4 -42.0 71.5 55.1 -2.2 162 200 A D H X S+ 0 0 74 -4,-1.9 4,-2.6 -5,-0.3 -1,-0.2 0.895 112.1 48.0 -67.0 -38.1 68.4 54.6 -0.0 163 201 A S H X S+ 0 0 75 -4,-2.1 4,-2.0 2,-0.2 5,-0.2 0.935 111.7 49.1 -67.0 -46.0 66.7 52.3 -2.5 164 202 A Y H X S+ 0 0 14 -4,-2.6 4,-3.3 1,-0.2 5,-0.3 0.947 114.4 47.6 -57.5 -44.9 69.8 50.2 -3.0 165 203 A S H X S+ 0 0 3 -4,-2.4 4,-2.5 -5,-0.2 6,-1.9 0.911 107.8 52.8 -64.2 -42.8 70.1 49.9 0.7 166 204 A A H < S+ 0 0 79 -4,-2.6 -1,-0.2 4,-0.2 -2,-0.2 0.865 119.8 37.4 -62.0 -30.9 66.5 49.1 1.4 167 205 A A H < S+ 0 0 73 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.841 135.1 14.2 -89.3 -36.4 66.9 46.3 -1.2 168 206 A N H < S+ 0 0 48 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.365 124.4 43.8-125.7 6.9 70.4 45.0 -0.5 169 207 A A S >< S- 0 0 14 -4,-2.5 3,-2.7 -5,-0.3 -3,-0.1 0.115 98.0-110.1-141.3 28.6 71.8 46.3 2.8 170 208 A G T 3 S- 0 0 84 1,-0.3 -4,-0.2 -4,-0.2 -5,-0.1 0.785 83.1 -53.0 49.6 30.1 69.0 46.0 5.4 171 209 A G T 3 S+ 0 0 49 -6,-1.9 -1,-0.3 1,-0.2 -5,-0.2 0.524 83.1 172.6 86.9 1.9 68.6 49.7 5.4 172 210 A Q < - 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0 0 2 -289,-3.1 2,-0.5 -293,-0.2 -286,-0.1 -0.201 26.8 -98.3 -81.4-179.2 85.5 14.4 20.1 774 416 B E + 0 0 24 1,-0.1 -1,-0.1 -248,-0.1 -294,-0.0 -0.901 37.8 169.7-105.6 128.9 88.3 16.7 19.0 775 417 B L + 0 0 40 -2,-0.5 2,-0.6 1,-0.1 13,-0.2 0.553 55.7 85.3-111.0 -13.5 87.8 20.5 19.0 776 418 B D + 0 0 85 11,-0.1 10,-0.1 -211,-0.1 11,-0.1 -0.814 38.9 165.6 -99.8 122.8 91.3 21.7 18.3 777 419 B Y > + 0 0 0 -2,-0.6 3,-1.3 8,-0.3 11,-0.1 -0.749 8.1 175.0-132.2 78.9 92.6 21.9 14.8 778 420 B P T 3 S+ 0 0 47 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.687 76.4 43.7 -59.6 -28.5 95.8 24.0 15.2 779 421 B V T 3 S+ 0 0 61 -256,-0.1 2,-0.2 -215,-0.1 -256,-0.1 0.123 78.8 135.4-110.0 24.2 97.0 23.7 11.6 780 422 B S < - 0 0 2 -3,-1.3 -256,-0.2 1,-0.1 6,-0.1 -0.515 55.0-139.8 -71.5 134.8 93.7 24.4 9.8 781 423 B Q S S+ 0 0 86 -2,-0.2 2,-0.7 4,-0.1 -314,-0.3 0.657 83.4 87.8 -68.3 -14.9 93.9 26.8 6.9 782 424 B Y > - 0 0 27 -258,-0.3 4,-2.9 1,-0.2 5,-0.3 -0.791 66.7-156.6 -93.8 117.1 90.6 28.3 8.1 783 425 B D H > S+ 0 0 39 -316,-2.4 4,-1.6 -2,-0.7 6,-0.2 0.889 90.3 50.9 -55.6 -49.0 91.0 31.0 10.7 784 426 B N H 4>S+ 0 0 15 -317,-0.4 5,-2.9 1,-0.2 6,-0.3 0.883 116.7 40.0 -62.5 -36.4 87.6 30.8 12.2 785 427 B L H >45S+ 0 0 1 3,-0.2 3,-2.1 1,-0.2 -8,-0.3 0.897 110.6 56.2 -79.1 -40.5 87.8 27.0 12.7 786 428 B R H 3<5S+ 0 0 75 -4,-2.9 -9,-0.3 1,-0.3 -1,-0.2 0.832 108.6 52.0 -58.9 -29.5 91.4 27.0 13.8 787 429 B N T 3<5S- 0 0 101 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.127 126.8 -98.0 -95.9 20.3 90.3 29.4 16.5 788 430 B G T < 5 - 0 0 16 -3,-2.1 -3,-0.2 -13,-0.2 -2,-0.1 0.619 58.9 -82.8 78.0 14.1 87.4 27.3 17.8 789 431 B M < 0 0 5 -5,-2.9 -1,-0.2 -6,-0.2 -4,-0.1 0.968 360.0 360.0 54.3 65.9 84.6 29.0 15.9 790 432 B Q 0 0 186 -6,-0.3 -1,-0.1 -3,-0.2 -3,-0.1 -0.358 360.0 360.0 -78.3 360.0 84.0 32.0 18.2