==== 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 2A3E . 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) . 30003.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 560 71.0 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 . 53 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 1.1 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 . 58 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 192 24.3 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 0 2 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 1 5 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 . 1 0 0 0 2 0 0 1 1 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 0 130 0, 0.0 2,-0.3 0, 0.0 374,-0.2 0.000 360.0 360.0 360.0 -52.7 76.5 54.4 17.7 2 40 A S B -A 374 0A 65 372,-2.0 372,-3.3 2,-0.0 2,-0.0 -0.968 360.0-115.6-163.9 147.3 77.6 57.9 18.6 3 41 A S + 0 0 111 -2,-0.3 2,-0.3 370,-0.2 372,-0.0 -0.264 51.7 118.3 -72.9 163.2 78.4 61.4 17.4 4 42 A G - 0 0 30 248,-0.1 368,-0.2 369,-0.1 2,-0.1 -0.974 61.3 -35.0 166.2-167.6 81.9 62.8 17.5 5 43 A Y B -b 372 0B 42 366,-2.5 368,-3.0 -2,-0.3 2,-0.3 -0.463 50.2-136.3 -79.6 149.5 84.8 64.2 15.4 6 44 A R E -c 342 0C 21 335,-1.9 337,-2.6 366,-0.2 2,-0.5 -0.802 6.1-157.1-103.6 150.0 85.5 62.8 11.9 7 45 A S E -c 343 0C 2 -2,-0.3 25,-3.0 335,-0.2 26,-2.3 -0.941 24.4-179.6-128.6 102.5 89.1 62.1 10.7 8 46 A V E +cd 344 33C 0 335,-2.7 337,-1.9 -2,-0.5 2,-0.4 -0.898 10.2 175.1-114.5 130.5 89.0 62.1 6.9 9 47 A V E -cd 345 34C 0 24,-2.4 26,-2.9 -2,-0.4 2,-0.5 -0.984 24.0-134.3-134.6 147.1 91.7 61.6 4.4 10 48 A Y E - d 0 35C 4 335,-1.9 338,-2.8 -2,-0.4 2,-0.5 -0.860 13.4-162.0 -97.9 130.4 91.8 61.4 0.7 11 49 A F E - d 0 36C 0 24,-2.4 26,-2.6 -2,-0.5 2,-0.4 -0.963 14.7-147.0-108.5 123.1 93.8 58.5 -0.9 12 50 A V E > - d 0 37C 0 -2,-0.5 3,-2.1 24,-0.2 4,-0.2 -0.760 10.9-136.8 -96.1 136.3 94.6 59.3 -4.6 13 51 A N G > S+ 0 0 5 24,-3.1 3,-0.6 -2,-0.4 25,-0.1 0.693 103.2 60.2 -68.0 -14.8 94.7 56.4 -7.1 14 52 A W G > S+ 0 0 82 23,-0.3 3,-1.4 1,-0.2 5,-0.5 0.505 82.0 89.0 -84.6 -2.1 97.9 57.8 -8.8 15 53 A A G < S+ 0 0 0 -3,-2.1 6,-2.7 1,-0.3 -1,-0.2 0.760 73.1 68.6 -65.2 -23.5 99.7 57.5 -5.4 16 54 A I G < S+ 0 0 9 -3,-0.6 -1,-0.3 -4,-0.2 -2,-0.1 0.602 97.3 56.8 -73.0 -9.0 100.7 53.9 -6.1 17 55 A Y S X S- 0 0 94 -3,-1.4 3,-1.8 4,-0.1 -2,-0.1 0.640 124.9 -9.4 -90.9-113.8 103.1 55.1 -8.9 18 56 A G T 3 S+ 0 0 56 1,-0.3 -3,-0.1 -4,-0.2 -2,-0.1 0.870 135.0 56.7 -54.9 -40.5 105.9 57.6 -8.3 19 57 A R T 3 S- 0 0 43 -5,-0.5 -1,-0.3 2,-0.1 -3,-0.1 0.677 93.9-150.0 -65.6 -16.6 104.6 58.4 -4.8 20 58 A N < + 0 0 123 -3,-1.8 2,-0.5 1,-0.2 -4,-0.2 0.836 45.1 142.3 49.2 42.3 104.9 54.6 -4.0 21 59 A H - 0 0 17 -6,-2.7 -1,-0.2 -7,-0.1 -2,-0.1 -0.958 25.9-179.4-119.6 124.6 102.0 54.9 -1.5 22 60 A N > - 0 0 19 -2,-0.5 3,-2.3 -3,-0.1 4,-0.3 -0.773 43.1-100.0-121.4 166.3 99.4 52.1 -1.2 23 61 A P G > S+ 0 0 0 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 0.861 117.5 66.3 -53.2 -38.6 96.3 51.6 0.9 24 62 A Q G 3 S+ 0 0 82 1,-0.3 4,-0.1 3,-0.1 -3,-0.0 0.704 94.6 61.4 -56.0 -20.6 98.2 49.4 3.3 25 63 A D G < S+ 0 0 90 -3,-2.3 -1,-0.3 2,-0.1 -4,-0.0 0.592 77.9 114.5 -82.3 -13.6 100.1 52.5 4.3 26 64 A L S < S- 0 0 10 -3,-2.5 2,-2.3 -4,-0.3 3,-0.2 -0.309 74.6-125.0 -62.4 139.0 97.0 54.4 5.5 27 65 A P > + 0 0 27 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 -0.384 43.6 168.5 -80.5 64.6 96.9 55.1 9.2 28 66 A V G > + 0 0 21 -2,-2.3 3,-1.3 1,-0.3 -2,-0.0 0.758 66.1 61.1 -53.9 -30.9 93.5 53.4 9.5 29 67 A E G 3 S+ 0 0 156 1,-0.3 -1,-0.3 -3,-0.2 340,-0.0 0.682 108.5 46.9 -70.8 -14.1 93.4 53.3 13.3 30 68 A R G < S+ 0 0 83 -3,-2.4 2,-0.3 338,-0.0 -1,-0.3 0.236 104.0 75.0-111.6 17.1 93.4 57.1 13.3 31 69 A L < - 0 0 1 -3,-1.3 -23,-0.2 -4,-0.1 3,-0.1 -0.910 45.7-172.3-129.6 153.5 90.8 57.7 10.6 32 70 A T S S+ 0 0 0 -25,-3.0 59,-2.8 -2,-0.3 2,-0.4 0.616 82.6 27.0-110.1 -28.2 87.0 57.5 10.3 33 71 A H E -de 8 91C 0 -26,-2.3 -24,-2.4 57,-0.2 2,-0.5 -0.995 53.5-168.1-142.7 136.6 86.8 58.0 6.5 34 72 A V E -de 9 92C 0 57,-2.5 59,-2.4 -2,-0.4 2,-0.6 -0.988 15.9-157.4-118.9 123.5 89.1 57.4 3.5 35 73 A L E -de 10 93C 0 -26,-2.9 -24,-2.4 -2,-0.5 2,-0.6 -0.916 10.7-142.2-107.0 121.5 87.9 59.0 0.3 36 74 A Y E -de 11 94C 0 57,-3.1 59,-3.3 -2,-0.6 2,-0.4 -0.748 28.3-120.5 -87.2 114.1 89.2 57.4 -2.9 37 75 A A E +de 12 95C 0 -26,-2.6 -24,-3.1 -2,-0.6 -23,-0.3 -0.879 61.2 8.0-110.3 136.8 90.0 60.0 -5.5 38 76 A F E + 0 0 14 57,-0.6 13,-0.6 -2,-0.4 2,-0.3 0.626 36.8 163.7-137.9 152.9 88.9 60.3 -8.3 39 77 A A E -Fe 50 96C 0 56,-2.1 58,-2.5 -3,-0.2 11,-0.2 -0.722 37.2-138.7 -96.9 156.5 86.1 58.9 -10.5 40 78 A N E -F 49 0C 14 9,-2.8 9,-2.3 -2,-0.3 2,-0.4 -0.596 4.6-129.6-111.3 177.3 85.3 61.0 -13.5 41 79 A V E -F 48 0C 1 7,-0.2 7,-0.2 60,-0.2 6,-0.1 -0.995 12.7-130.3-132.1 130.6 82.0 62.0 -15.2 42 80 A R >> - 0 0 109 5,-2.7 4,-3.4 -2,-0.4 3,-0.6 -0.721 19.3-149.7 -80.3 114.8 81.0 61.8 -18.9 43 81 A P T 34 S+ 0 0 40 0, 0.0 -1,-0.2 0, 0.0 71,-0.1 0.780 91.3 48.9 -56.1 -30.9 79.7 65.3 -19.7 44 82 A E T 34 S+ 0 0 174 1,-0.1 70,-0.1 3,-0.1 -2,-0.0 0.772 128.1 19.1 -83.8 -24.9 77.2 64.0 -22.3 45 83 A T T <4 S- 0 0 65 -3,-0.6 72,-0.2 2,-0.1 -1,-0.1 0.571 91.6-124.9-120.0 -16.8 75.7 61.2 -20.3 46 84 A G < + 0 0 0 -4,-3.4 2,-0.2 1,-0.3 75,-0.1 0.519 53.3 158.9 80.9 3.9 76.4 61.9 -16.7 47 85 A E - 0 0 72 -5,-0.3 -5,-2.7 -6,-0.1 2,-0.5 -0.418 33.2-146.1 -65.2 130.7 78.0 58.5 -16.3 48 86 A V E +F 41 0C 3 69,-0.4 2,-0.3 70,-0.3 -7,-0.2 -0.839 27.6 174.8 -96.2 131.3 80.4 58.3 -13.4 49 87 A Y E -F 40 0C 55 -9,-2.3 -9,-2.8 -2,-0.5 2,-0.2 -0.984 35.1-104.1-143.0 154.7 83.4 56.0 -14.1 50 88 A M E -F 39 0C 39 -2,-0.3 3,-0.2 -11,-0.2 -11,-0.2 -0.541 27.9-150.8 -74.7 139.7 86.7 54.7 -12.6 51 89 A T S S+ 0 0 44 -13,-0.6 2,-0.2 -2,-0.2 -1,-0.1 0.514 76.5 31.6 -95.0 -8.1 89.7 56.3 -14.1 52 90 A D > - 0 0 40 1,-0.1 4,-3.1 2,-0.0 5,-0.3 -0.696 57.7-173.3-151.6 90.2 92.6 53.8 -13.9 53 91 A S H >>S+ 0 0 63 -2,-0.2 4,-2.4 1,-0.2 5,-1.4 0.844 85.5 54.4 -59.3 -32.9 91.6 50.2 -14.0 54 92 A W H >>S+ 0 0 108 3,-0.2 5,-2.9 4,-0.2 4,-1.0 0.978 116.2 36.5 -65.7 -51.7 95.1 48.9 -13.3 55 93 A A H 45S+ 0 0 0 3,-0.2 21,-2.9 1,-0.2 22,-0.2 0.916 123.1 44.6 -64.1 -44.2 95.4 50.9 -10.1 56 94 A D H <5S- 0 0 1 -4,-3.1 21,-2.5 19,-0.2 22,-0.3 0.947 137.4 -8.1 -69.8 -49.7 91.8 50.5 -9.1 57 95 A I H <5S+ 0 0 40 -4,-2.4 17,-2.4 -5,-0.3 18,-0.2 0.501 123.5 54.8-133.3 -1.1 91.1 46.9 -9.7 58 96 A E T << + 0 0 85 -5,-1.4 -4,-0.2 -4,-1.0 -3,-0.2 0.776 67.6 108.6-107.0 -31.4 93.9 45.0 -11.5 59 97 A K < - 0 0 34 -5,-2.9 16,-2.7 -6,-0.2 2,-0.6 -0.222 60.7-138.6 -53.5 131.5 97.2 45.5 -9.6 60 98 A H - 0 0 48 14,-0.2 -1,-0.1 4,-0.0 3,-0.1 -0.827 22.1-178.0 -97.4 118.3 98.3 42.3 -7.8 61 99 A Y > - 0 0 15 -2,-0.6 3,-2.2 1,-0.2 14,-0.0 -0.593 50.2 -66.7-101.6 170.0 99.7 42.8 -4.3 62 100 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.335 128.4 35.6 -58.0 137.8 101.0 39.9 -2.2 63 101 A G T 3 S+ 0 0 74 1,-0.3 2,-0.7 -3,-0.1 -3,-0.0 0.304 89.4 118.1 99.1 -10.2 98.1 37.6 -1.4 64 102 A D < - 0 0 10 -3,-2.2 -1,-0.3 2,-0.0 2,-0.1 -0.835 61.3-136.7 -96.5 113.7 96.5 38.3 -4.8 65 103 A S - 0 0 29 -2,-0.7 -4,-0.0 1,-0.1 -1,-0.0 -0.366 15.0-163.1 -70.1 141.7 96.2 35.1 -6.8 66 104 A W S S+ 0 0 212 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 0.653 92.4 43.9 -93.1 -20.9 97.1 35.0 -10.5 67 105 A S S S+ 0 0 101 2,-0.1 -1,-0.1 0, 0.0 2,-0.1 0.523 77.0 120.7-103.6 -9.0 95.2 31.7 -11.0 68 106 A D - 0 0 104 1,-0.1 4,-0.2 4,-0.0 2,-0.1 -0.350 57.6-133.1 -60.5 133.8 91.9 32.1 -9.0 69 107 A T + 0 0 134 2,-0.1 2,-0.1 -2,-0.1 -1,-0.1 -0.383 60.6 56.1 -83.7 166.1 88.9 31.7 -11.3 70 108 A G S S- 0 0 52 -2,-0.1 2,-1.1 2,-0.1 316,-0.1 -0.436 99.4 -56.4 104.5 175.2 85.9 34.0 -11.3 71 109 A N S S+ 0 0 74 314,-0.2 316,-1.7 -2,-0.1 317,-0.4 -0.805 70.5 179.6 -97.0 91.0 85.5 37.8 -11.8 72 110 A N - 0 0 29 -2,-1.1 2,-0.4 314,-0.2 -2,-0.1 -0.749 25.1-142.2-105.6 145.9 87.8 39.1 -9.1 73 111 A V + 0 0 0 -2,-0.3 -15,-0.1 1,-0.1 2,-0.1 -0.869 32.0 151.6-104.0 130.3 88.7 42.6 -8.0 74 112 A Y > + 0 0 18 -17,-2.4 4,-2.0 -2,-0.4 3,-0.3 -0.081 32.7 78.7-124.5-131.2 92.3 43.3 -6.9 75 113 A G H > S- 0 0 0 -16,-2.7 4,-1.4 -18,-0.2 -19,-0.2 -0.064 111.7 -34.1 53.8-158.0 94.1 46.7 -7.1 76 114 A C H > S+ 0 0 0 -21,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.845 134.6 65.3 -64.1 -34.9 93.5 49.4 -4.5 77 115 A I H > S+ 0 0 2 -21,-2.5 4,-2.1 -3,-0.3 -1,-0.2 0.916 102.7 45.9 -56.6 -46.5 89.8 48.4 -4.2 78 116 A K H X S+ 0 0 15 -4,-2.0 4,-2.2 -22,-0.3 -1,-0.2 0.922 112.0 51.7 -64.1 -42.5 90.6 45.0 -2.7 79 117 A Q H X S+ 0 0 18 -4,-1.4 4,-1.5 1,-0.2 -1,-0.2 0.880 110.2 48.9 -61.8 -38.3 93.1 46.5 -0.3 80 118 A L H X S+ 0 0 4 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.908 108.7 52.1 -69.2 -39.5 90.6 49.0 0.9 81 119 A Y H X S+ 0 0 2 -4,-2.1 4,-1.2 1,-0.2 -2,-0.2 0.914 108.1 53.2 -62.2 -40.8 87.9 46.5 1.5 82 120 A L H X S+ 0 0 37 -4,-2.2 4,-1.1 1,-0.2 3,-0.3 0.876 105.6 53.0 -62.9 -35.5 90.3 44.4 3.5 83 121 A L H X S+ 0 0 24 -4,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.855 102.0 60.3 -66.7 -33.7 91.1 47.5 5.7 84 122 A K H < S+ 0 0 0 -4,-1.7 6,-0.2 1,-0.2 -1,-0.2 0.826 102.0 52.5 -63.9 -29.5 87.3 47.8 6.3 85 123 A K H < S+ 0 0 11 -4,-1.2 3,-0.2 -3,-0.3 -1,-0.2 0.837 110.0 49.0 -75.7 -28.6 87.3 44.4 7.9 86 124 A Q H < S+ 0 0 137 -4,-1.1 2,-0.4 1,-0.3 -2,-0.2 0.730 121.9 30.9 -81.5 -25.0 90.2 45.4 10.2 87 125 A N >< - 0 0 37 -4,-1.6 3,-2.0 3,-0.1 -1,-0.3 -0.863 65.6-169.7-135.6 100.8 88.6 48.6 11.4 88 126 A R T 3 S+ 0 0 61 -2,-0.4 289,-2.8 1,-0.3 -1,-0.1 0.620 88.1 58.6 -65.8 -14.0 84.8 48.5 11.5 89 127 A N T 3 S+ 0 0 16 287,-0.2 2,-0.7 -58,-0.1 -1,-0.3 0.366 82.9 99.8 -97.0 6.0 84.6 52.2 12.1 90 128 A L < - 0 0 0 -3,-2.0 2,-0.4 -6,-0.2 -57,-0.2 -0.831 55.8-166.1 -95.8 113.1 86.5 53.0 8.8 91 129 A K E -e 33 0C 5 -59,-2.8 -57,-2.5 -2,-0.7 2,-0.5 -0.798 5.6-153.7 -98.2 140.1 84.2 54.0 6.0 92 130 A V E -e 34 0C 2 -2,-0.4 40,-3.5 38,-0.2 41,-0.6 -0.973 15.8-176.2-116.7 121.7 85.6 54.1 2.4 93 131 A L E -eg 35 133C 0 -59,-2.4 -57,-3.1 -2,-0.5 2,-0.5 -0.794 26.4-122.0-115.3 156.0 83.9 56.5 -0.0 94 132 A L E -eg 36 134C 0 39,-1.9 41,-2.9 -2,-0.3 2,-0.5 -0.855 24.6-147.3 -95.2 129.5 84.4 57.1 -3.8 95 133 A S E -eg 37 135C 0 -59,-3.3 -56,-2.1 -2,-0.5 -57,-0.6 -0.877 11.3-158.8-100.7 128.6 85.2 60.7 -4.5 96 134 A I E +eg 39 136C 0 39,-3.1 41,-3.2 -2,-0.5 2,-0.5 -0.918 54.6 4.2-109.8 124.1 83.9 62.0 -7.8 97 135 A G E - g 0 137C 0 -58,-2.5 4,-0.3 -2,-0.5 41,-0.2 -0.924 55.7-178.9 118.6-123.2 85.5 65.0 -9.6 98 136 A G > - 0 0 0 39,-2.7 4,-1.4 -2,-0.5 41,-0.4 -0.221 55.6 -61.9 97.2 167.6 88.5 67.0 -8.5 99 137 A W T 4 S+ 0 0 175 1,-0.2 3,-0.4 2,-0.2 -1,-0.2 0.919 131.5 44.9 -56.9 -50.2 90.0 70.1 -10.1 100 138 A T T 4 S+ 0 0 103 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.808 118.6 41.6 -70.4 -25.8 91.0 68.5 -13.4 101 139 A Y T >4 S+ 0 0 61 -4,-0.3 3,-2.0 -3,-0.2 -1,-0.2 0.568 87.0 96.2 -96.1 -6.4 87.7 66.7 -14.0 102 140 A S G >X + 0 0 7 -4,-1.4 3,-1.8 -3,-0.4 4,-0.5 0.720 65.1 73.7 -58.1 -26.7 85.4 69.4 -12.8 103 141 A P G 34 S+ 0 0 99 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.728 91.3 63.7 -60.4 -16.6 84.6 70.9 -16.3 104 142 A N G <> S+ 0 0 37 -3,-2.0 4,-1.6 1,-0.1 -2,-0.2 0.653 86.8 71.2 -81.9 -14.5 82.4 67.8 -16.8 105 143 A F H <> S+ 0 0 1 -3,-1.8 4,-3.2 -4,-0.2 5,-0.3 0.950 88.8 54.8 -68.1 -54.4 79.9 68.5 -14.0 106 144 A A H X S+ 0 0 21 -4,-0.5 4,-0.8 1,-0.2 -1,-0.1 0.938 115.5 39.3 -48.7 -56.2 77.9 71.5 -15.4 107 145 A P H >4 S+ 0 0 49 0, 0.0 3,-0.8 0, 0.0 4,-0.4 0.938 116.9 50.9 -63.2 -42.4 77.0 69.7 -18.6 108 146 A A H >< S+ 0 0 3 -4,-1.6 3,-0.6 1,-0.2 -2,-0.2 0.910 115.4 41.3 -59.6 -42.8 76.4 66.3 -16.8 109 147 A A H 3< S+ 0 0 1 -4,-3.2 -1,-0.2 1,-0.2 -3,-0.1 0.481 92.5 88.3 -84.1 -3.0 74.1 67.8 -14.1 110 148 A S T << S+ 0 0 64 -3,-0.8 2,-0.3 -4,-0.8 -1,-0.2 0.681 86.5 51.3 -70.9 -17.8 72.2 70.1 -16.6 111 149 A T S <> S- 0 0 72 -3,-0.6 4,-3.1 -4,-0.4 5,-0.2 -0.917 76.5-128.0-126.9 151.4 69.6 67.4 -17.5 112 150 A D H > S+ 0 0 74 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.890 113.5 49.0 -55.9 -45.6 67.3 65.1 -15.6 113 151 A A H > S+ 0 0 70 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.894 112.5 48.2 -62.0 -44.5 68.6 62.1 -17.5 114 152 A G H > S+ 0 0 4 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.931 111.5 49.5 -62.0 -47.1 72.2 63.1 -16.8 115 153 A R H X S+ 0 0 29 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.885 114.7 44.8 -61.0 -40.4 71.5 63.6 -13.1 116 154 A K H X S+ 0 0 97 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.839 112.8 49.6 -73.7 -35.0 69.8 60.3 -12.8 117 155 A N H X S+ 0 0 52 -4,-2.2 4,-2.8 2,-0.2 -69,-0.4 0.852 108.5 54.2 -72.3 -33.6 72.4 58.4 -14.8 118 156 A F H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 -70,-0.3 0.971 113.1 43.7 -59.2 -53.9 75.1 60.0 -12.7 119 157 A A H X S+ 0 0 2 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.906 115.6 47.5 -58.2 -46.7 73.3 58.7 -9.6 120 158 A K H X S+ 0 0 157 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.918 115.2 43.2 -65.1 -45.8 72.6 55.2 -11.1 121 159 A T H X S+ 0 0 25 -4,-2.8 4,-1.7 2,-0.2 -1,-0.2 0.865 113.1 52.4 -71.0 -34.2 76.2 54.7 -12.4 122 160 A A H X S+ 0 0 0 -4,-2.5 4,-1.9 -5,-0.3 -2,-0.2 0.908 110.6 48.0 -67.2 -40.5 77.8 56.0 -9.2 123 161 A V H X S+ 0 0 9 -4,-2.0 4,-2.6 -5,-0.3 -1,-0.2 0.819 106.1 57.1 -70.0 -28.8 75.7 53.6 -7.1 124 162 A K H X S+ 0 0 93 -4,-1.4 4,-1.7 2,-0.2 -1,-0.2 0.905 107.1 49.8 -67.3 -38.8 76.6 50.7 -9.3 125 163 A L H X S+ 0 0 27 -4,-1.7 4,-3.2 2,-0.2 5,-0.2 0.938 110.8 50.5 -62.5 -44.1 80.2 51.4 -8.6 126 164 A L H X>S+ 0 0 0 -4,-1.9 4,-1.3 1,-0.2 5,-1.2 0.928 110.6 47.7 -60.3 -45.3 79.4 51.5 -4.9 127 165 A Q H <5S+ 0 0 38 -4,-2.6 -1,-0.2 1,-0.2 256,-0.2 0.788 119.8 39.4 -69.2 -27.2 77.6 48.1 -4.9 128 166 A D H <5S+ 0 0 5 -4,-1.7 258,-0.3 -5,-0.2 -2,-0.2 0.883 120.9 39.3 -87.1 -42.9 80.4 46.5 -6.9 129 167 A L H <5S- 0 0 7 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.430 107.4-111.5 -91.9 -2.5 83.5 48.0 -5.3 130 168 A G T <5 + 0 0 3 -4,-1.3 -38,-0.2 -5,-0.2 -3,-0.2 0.816 54.1 162.9 81.3 32.6 82.4 48.0 -1.6 131 169 A F < - 0 0 2 -5,-1.2 -38,-0.2 -6,-0.2 -1,-0.2 -0.457 37.8-148.4 -86.2 159.2 82.0 51.7 -0.8 132 170 A D S S- 0 0 2 -40,-3.5 43,-2.5 1,-0.2 2,-0.3 0.381 73.8 -37.1-100.7 -1.1 80.2 53.2 2.1 133 171 A G E -gh 93 175C 0 -41,-0.6 -39,-1.9 41,-0.3 2,-0.3 -0.983 63.0 -87.7 168.0-169.9 79.2 56.3 0.3 134 172 A L E -gh 94 176C 0 41,-2.4 43,-2.5 -2,-0.3 2,-0.4 -0.983 18.1-158.5-137.7 142.8 80.1 59.0 -2.3 135 173 A D E -gh 95 177C 0 -41,-2.9 -39,-3.1 -2,-0.3 2,-0.5 -0.966 12.6-150.6-120.4 132.3 81.9 62.3 -2.1 136 174 A I E -gh 96 178C 0 41,-2.2 43,-2.2 -2,-0.4 2,-0.6 -0.935 10.8-174.5-110.4 125.1 81.3 65.0 -4.8 137 175 A D E +g 97 0C 5 -41,-3.2 -39,-2.7 -2,-0.5 2,-0.7 -0.766 13.2 166.9-120.9 82.5 84.1 67.4 -5.6 138 176 A W - 0 0 7 -2,-0.6 2,-0.6 41,-0.4 -39,-0.1 -0.884 27.7-144.0-101.4 112.6 82.8 69.9 -8.1 139 177 A E S S- 0 0 30 -2,-0.7 -37,-0.1 -41,-0.4 41,-0.0 -0.832 71.0 -14.4-118.8 92.3 85.1 72.9 -8.5 140 178 A Y - 0 0 57 -2,-0.6 -1,-0.3 46,-0.1 -34,-0.1 0.648 43.4-144.3-151.4 160.0 83.0 74.9 -8.9 141 179 A P - 0 0 4 0, 0.0 48,-0.1 0, 0.0 49,-0.1 -0.360 29.9-164.5 -55.8 126.5 79.3 75.7 -9.6 142 180 A E + 0 0 151 1,-0.1 2,-0.3 47,-0.1 48,-0.0 0.679 58.5 7.3 -91.4 -20.2 79.8 78.9 -11.6 143 181 A N S > S- 0 0 72 1,-0.0 4,-2.4 46,-0.0 3,-0.3 -0.927 85.3 -84.8-152.0 177.5 76.2 80.4 -11.6 144 182 A D H > S+ 0 0 108 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.813 121.6 55.6 -59.7 -34.7 72.8 79.9 -10.1 145 183 A Q H > S+ 0 0 116 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.912 111.0 45.0 -64.9 -42.7 71.7 77.4 -12.6 146 184 A Q H > S+ 0 0 19 -3,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.895 112.1 51.5 -68.0 -40.2 74.6 75.2 -11.8 147 185 A A H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 44,-0.2 0.933 112.7 47.1 -61.3 -43.2 74.1 75.7 -8.1 148 186 A N H X S+ 0 0 58 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.904 112.0 48.9 -63.9 -43.8 70.4 74.6 -8.6 149 187 A D H X S+ 0 0 8 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.845 106.0 58.6 -65.9 -32.3 71.5 71.6 -10.7 150 188 A F H X S+ 0 0 7 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.955 106.1 48.0 -63.1 -46.2 74.0 70.6 -8.0 151 189 A V H X S+ 0 0 7 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.938 112.4 49.1 -59.3 -43.9 71.2 70.4 -5.5 152 190 A L H X S+ 0 0 55 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.880 110.9 50.7 -63.4 -37.2 69.1 68.3 -7.9 153 191 A L H X S+ 0 0 2 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.943 109.3 50.4 -64.6 -47.9 72.1 66.0 -8.6 154 192 A L H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 5,-0.2 0.925 109.5 51.5 -57.3 -43.0 72.6 65.5 -4.8 155 193 A K H X S+ 0 0 92 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.931 108.1 52.1 -59.5 -44.5 68.9 64.6 -4.4 156 194 A E H X S+ 0 0 51 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.886 112.5 44.6 -59.8 -41.7 69.2 62.1 -7.2 157 195 A V H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.939 110.9 53.0 -68.9 -46.5 72.2 60.4 -5.6 158 196 A R H X S+ 0 0 22 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.939 111.2 48.7 -53.5 -47.6 70.7 60.4 -2.1 159 197 A T H X S+ 0 0 83 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.914 111.5 47.2 -60.2 -45.7 67.6 58.7 -3.5 160 198 A A H X S+ 0 0 23 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.873 111.3 51.9 -66.4 -36.2 69.5 56.0 -5.4 161 199 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.913 111.5 47.1 -65.9 -41.0 71.7 55.3 -2.3 162 200 A D H X S+ 0 0 78 -4,-2.3 4,-2.3 -5,-0.3 -2,-0.2 0.901 113.0 48.5 -67.4 -38.1 68.6 54.9 -0.2 163 201 A S H X S+ 0 0 77 -4,-2.4 4,-1.8 2,-0.2 5,-0.2 0.922 111.2 49.5 -67.4 -45.6 66.9 52.6 -2.8 164 202 A Y H X S+ 0 0 11 -4,-2.6 4,-3.0 1,-0.2 5,-0.4 0.939 113.3 48.1 -58.9 -46.2 70.0 50.5 -3.2 165 203 A S H X S+ 0 0 3 -4,-2.4 4,-2.5 1,-0.2 6,-1.9 0.895 106.6 55.0 -62.8 -41.3 70.2 50.1 0.6 166 204 A A H < S+ 0 0 79 -4,-2.3 4,-0.2 4,-0.2 -1,-0.2 0.896 119.3 34.5 -59.4 -39.5 66.5 49.3 1.1 167 205 A A H < S+ 0 0 77 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.817 136.3 16.5 -85.4 -34.5 67.0 46.4 -1.4 168 206 A N H < S+ 0 0 48 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.526 125.1 40.5-122.6 -5.8 70.5 45.2 -0.7 169 207 A A S >< S- 0 0 16 -4,-2.5 3,-2.2 -5,-0.4 -3,-0.2 0.141 96.8-112.3-132.1 23.5 71.8 46.5 2.7 170 208 A G T 3 S- 0 0 81 -5,-0.3 -4,-0.2 1,-0.3 -5,-0.1 0.813 82.4 -51.1 52.6 32.4 68.9 46.3 5.1 171 209 A G T 3 S+ 0 0 53 -6,-1.9 -1,-0.3 1,-0.2 -5,-0.2 0.518 84.2 169.8 86.5 2.2 68.7 50.0 5.3 172 210 A Q < - 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0 0 4 -289,-3.0 2,-0.5 -293,-0.2 -286,-0.1 0.011 27.7 -98.9 -73.6-169.6 85.0 14.6 20.4 774 416 B E + 0 0 29 -248,-0.1 -1,-0.1 1,-0.1 -294,-0.1 -0.976 35.7 173.0-119.1 125.8 87.8 17.0 19.4 775 417 B L + 0 0 35 -2,-0.5 2,-0.6 -295,-0.1 13,-0.2 0.588 57.4 83.9-104.8 -13.7 87.2 20.8 19.3 776 418 B D + 0 0 84 11,-0.1 10,-0.1 -211,-0.1 3,-0.1 -0.821 37.3 163.7-101.7 121.1 90.7 22.0 18.7 777 419 B Y > + 0 0 0 -2,-0.6 3,-1.7 8,-0.3 11,-0.1 -0.719 10.5 178.0-131.2 75.9 92.2 22.1 15.1 778 420 B P T 3 S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.622 77.3 45.0 -54.5 -23.2 95.2 24.4 15.6 779 421 B V T 3 S+ 0 0 57 -256,-0.2 2,-0.3 -215,-0.1 -256,-0.1 0.104 77.0 135.1-114.6 23.9 96.4 24.1 12.0 780 422 B S < - 0 0 1 -3,-1.7 -256,-0.2 2,-0.2 6,-0.2 -0.556 56.7-137.2 -73.2 133.3 93.1 24.6 10.1 781 423 B Q S S+ 0 0 86 -2,-0.3 2,-0.7 4,-0.1 -314,-0.2 0.639 86.3 88.3 -63.9 -12.7 93.4 27.0 7.2 782 424 B Y > - 0 0 28 -258,-0.3 4,-2.9 1,-0.2 -314,-0.2 -0.811 64.7-161.3 -96.2 118.1 90.1 28.4 8.4 783 425 B D H > S+ 0 0 35 -316,-2.6 4,-1.8 -2,-0.7 6,-0.2 0.908 88.4 51.6 -61.5 -50.0 90.4 31.1 11.0 784 426 B N H 4>S+ 0 0 17 -317,-0.5 5,-3.0 1,-0.2 6,-0.4 0.899 116.9 40.8 -59.1 -38.2 86.9 31.0 12.4 785 427 B L H >45S+ 0 0 1 3,-0.2 3,-2.4 1,-0.2 -8,-0.3 0.933 110.7 55.2 -74.9 -46.1 87.2 27.2 13.0 786 428 B R H 3<5S+ 0 0 78 -4,-2.9 -9,-0.2 1,-0.3 -1,-0.2 0.809 108.6 52.5 -56.1 -28.1 90.8 27.3 14.2 787 429 B N T 3<5S- 0 0 100 -4,-1.8 -1,-0.3 -5,-0.2 3,-0.2 0.104 126.7 -98.4 -96.2 20.2 89.6 29.8 16.8 788 430 B G T < 5 - 0 0 15 -3,-2.4 -3,-0.2 1,-0.2 -2,-0.1 0.651 60.1 -81.5 76.4 13.8 86.7 27.6 18.1 789 431 B M < 0 0 10 -5,-3.0 -1,-0.2 -6,-0.2 -4,-0.1 0.943 360.0 360.0 56.6 60.0 84.0 29.3 16.0 790 432 B Q 0 0 194 -6,-0.4 -1,-0.1 -3,-0.2 -2,-0.1 0.743 360.0 360.0 -68.8 360.0 83.2 32.3 18.2