==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-JUL-12 4G6C . COMPND 2 MOLECULE: BETA-HEXOSAMINIDASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA CENOCEPACIA; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 658 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22487.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 446 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 67 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.2 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 . 2 0.3 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 . 2 0.3 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 . 35 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 215 32.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 3.3 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 4 0 4 1 4 0 3 2 0 2 2 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 9 5 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 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 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 0 113 0, 0.0 23,-0.0 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 120.8 -4.4 -32.9 -19.5 2 4 A T - 0 0 82 24,-0.1 2,-0.1 1,-0.0 56,-0.1 -0.886 360.0 -91.1-114.7 151.9 -2.3 -29.8 -18.8 3 5 A P - 0 0 7 0, 0.0 26,-0.3 0, 0.0 300,-0.1 -0.352 38.5-146.8 -66.2 136.6 -2.6 -26.6 -20.7 4 6 A G - 0 0 6 24,-1.8 23,-0.2 21,-0.2 24,-0.1 -0.312 27.1-100.7 -90.0-176.9 -0.3 -26.2 -23.7 5 7 A P S S+ 0 0 21 0, 0.0 271,-2.9 0, 0.0 2,-0.5 0.517 87.5 91.4 -86.1 -4.8 1.3 -22.9 -25.0 6 8 A V E -ab 28 276A 0 21,-2.5 23,-3.0 269,-0.2 24,-1.8 -0.815 48.9-167.9-105.1 127.8 -1.0 -22.1 -27.9 7 9 A M E +ab 30 277A 0 269,-3.2 271,-2.7 -2,-0.5 24,-0.2 -0.954 26.9 155.8-103.6 126.8 -4.2 -19.9 -27.8 8 10 A L E -a 31 0A 2 22,-2.2 24,-2.4 -2,-0.5 2,-0.3 -0.594 32.1-112.3-135.3-170.0 -6.2 -20.3 -31.0 9 11 A D - 0 0 0 269,-0.3 2,-0.2 22,-0.2 24,-0.1 -0.832 20.4-114.5-132.7 170.4 -9.8 -19.8 -32.1 10 12 A V - 0 0 1 22,-0.3 270,-0.1 -2,-0.3 5,-0.1 -0.602 24.1-117.8-106.1 163.4 -12.7 -21.9 -33.4 11 13 A V S S- 0 0 77 -2,-0.2 2,-0.2 3,-0.1 4,-0.1 0.717 78.3 -20.2 -77.0 -22.2 -14.4 -21.9 -36.8 12 14 A G S S- 0 0 21 2,-0.2 -2,-0.1 25,-0.1 4,-0.1 -0.724 83.1 -60.8-159.0-156.2 -18.0 -20.9 -35.9 13 15 A T S S+ 0 0 33 -2,-0.2 2,-0.3 2,-0.1 34,-0.1 0.562 118.4 36.7 -91.6 -11.3 -20.8 -20.5 -33.3 14 16 A T S S- 0 0 107 33,-0.0 -2,-0.2 32,-0.0 2,-0.1 -0.956 100.2 -96.0-132.6 152.2 -20.9 -24.3 -32.6 15 17 A L - 0 0 41 -2,-0.3 2,-0.2 -4,-0.1 -2,-0.1 -0.416 33.3-153.2 -71.8 141.7 -17.9 -26.6 -32.4 16 18 A S > - 0 0 37 -2,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.648 31.7-106.3-100.6 167.0 -16.9 -28.7 -35.4 17 19 A R H > S+ 0 0 225 -2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.868 122.7 54.4 -59.2 -38.1 -15.0 -32.0 -35.3 18 20 A D H > S+ 0 0 77 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.912 106.6 50.7 -65.5 -41.7 -11.9 -30.2 -36.5 19 21 A D H > S+ 0 0 2 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.937 108.9 52.1 -56.5 -45.9 -12.2 -27.7 -33.7 20 22 A A H X S+ 0 0 31 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.885 106.9 52.9 -64.4 -34.9 -12.4 -30.6 -31.2 21 23 A R H X S+ 0 0 115 -4,-2.1 4,-0.6 2,-0.2 3,-0.4 0.943 112.4 44.6 -62.3 -44.4 -9.3 -32.2 -32.7 22 24 A R H >< S+ 0 0 4 -4,-2.1 3,-1.0 1,-0.2 -2,-0.2 0.911 110.0 54.9 -67.7 -38.4 -7.3 -29.0 -32.1 23 25 A L H 3< S+ 0 0 1 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.776 107.7 50.8 -63.1 -26.5 -8.8 -28.5 -28.6 24 26 A A H 3< S+ 0 0 61 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.550 82.9 113.2 -88.5 -11.5 -7.5 -32.0 -27.6 25 27 A H S X< S- 0 0 34 -3,-1.0 3,-2.2 -4,-0.6 -21,-0.2 -0.404 73.2-129.3 -64.5 136.3 -4.0 -31.4 -28.9 26 28 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -24,-0.1 0.796 106.3 58.5 -59.5 -27.8 -1.5 -31.3 -26.0 27 29 A N T 3 S+ 0 0 37 -23,-0.2 -21,-2.5 -22,-0.1 2,-0.4 0.517 84.4 98.6 -81.6 -2.6 -0.0 -28.0 -27.3 28 30 A T E < +a 6 0A 0 -3,-2.2 -24,-1.8 -6,-0.2 -21,-0.2 -0.738 34.1 156.5 -84.9 130.3 -3.4 -26.2 -27.0 29 31 A G E + 0 0 0 -23,-3.0 30,-1.7 -2,-0.4 2,-0.3 0.458 57.2 19.6-123.5 -14.0 -3.9 -24.1 -23.9 30 32 A G E -ac 7 59A 0 -24,-1.8 -22,-2.2 28,-0.2 2,-0.4 -0.994 48.3-142.8-158.3 160.9 -6.5 -21.5 -24.9 31 33 A V E -ac 8 60A 0 28,-2.5 30,-2.9 -2,-0.3 2,-0.4 -0.998 15.9-158.8-123.3 130.8 -9.3 -20.2 -27.0 32 34 A I E - c 0 61A 2 -24,-2.4 2,-0.3 -2,-0.4 -22,-0.3 -0.933 14.9-146.8-104.3 138.6 -9.8 -16.5 -27.9 33 35 A L E - c 0 62A 0 28,-2.2 30,-0.6 -2,-0.4 2,-0.2 -0.792 12.7-169.2-106.7 145.4 -13.2 -15.4 -29.0 34 36 A F > - 0 0 27 -2,-0.3 3,-1.9 28,-0.1 4,-0.1 -0.699 43.9 -90.6-121.5 176.8 -14.2 -12.7 -31.5 35 37 A A G > S+ 0 0 54 1,-0.3 3,-2.1 -2,-0.2 38,-0.1 0.857 122.3 64.9 -57.2 -34.7 -17.4 -11.0 -32.5 36 38 A R G 3 S+ 0 0 113 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.700 94.4 61.1 -63.7 -18.7 -18.0 -13.7 -35.1 37 39 A H G < S+ 0 0 0 -3,-1.9 2,-0.5 1,-0.1 -1,-0.3 0.405 93.3 81.4 -85.3 2.2 -18.3 -16.2 -32.3 38 40 A F < + 0 0 24 -3,-2.1 3,-0.1 1,-0.1 -1,-0.1 -0.952 30.5 145.4-122.0 117.4 -21.3 -14.4 -30.8 39 41 A Q S S- 0 0 120 1,-0.5 2,-0.3 -2,-0.5 -1,-0.1 0.701 80.4 -33.8-102.7 -51.0 -24.9 -14.7 -31.9 40 42 A N > - 0 0 63 1,-0.1 4,-2.5 36,-0.0 -1,-0.5 -0.961 67.8 -87.5-163.4 172.9 -26.6 -14.3 -28.5 41 43 A R H > S+ 0 0 58 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.901 121.3 52.0 -61.1 -42.5 -25.9 -15.3 -24.9 42 44 A A H > S+ 0 0 76 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.919 112.4 46.2 -62.1 -41.6 -27.5 -18.8 -25.0 43 45 A Q H > S+ 0 0 21 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.918 113.5 49.0 -64.6 -41.8 -25.4 -19.7 -28.1 44 46 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.924 110.5 50.2 -66.3 -44.9 -22.2 -18.3 -26.5 45 47 A T H X S+ 0 0 21 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.904 111.5 48.8 -58.9 -43.4 -22.8 -20.2 -23.2 46 48 A A H X S+ 0 0 59 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.899 110.9 52.0 -63.8 -38.3 -23.4 -23.4 -25.1 47 49 A L H X S+ 0 0 3 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.950 111.8 43.0 -63.4 -49.9 -20.2 -22.8 -27.1 48 50 A T H X S+ 0 0 0 -4,-2.7 4,-2.3 67,-0.3 5,-0.2 0.895 112.8 53.8 -68.0 -37.3 -17.9 -22.3 -24.2 49 51 A D H X S+ 0 0 82 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.929 109.2 49.3 -57.8 -42.4 -19.5 -25.2 -22.3 50 52 A S H X S+ 0 0 36 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.837 108.2 53.4 -69.1 -33.3 -18.8 -27.4 -25.3 51 53 A I H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 3,-0.3 0.943 111.0 45.6 -63.8 -48.4 -15.1 -26.2 -25.5 52 54 A R H < S+ 0 0 47 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.837 105.7 61.4 -64.2 -33.1 -14.6 -27.1 -21.8 53 55 A A H < S+ 0 0 88 -4,-2.0 3,-0.3 -5,-0.2 -1,-0.2 0.880 110.4 40.8 -62.3 -35.8 -16.3 -30.5 -22.4 54 56 A V H < S+ 0 0 59 -4,-1.3 2,-0.4 -3,-0.3 -2,-0.2 0.915 133.7 18.4 -73.8 -45.4 -13.5 -31.3 -24.9 55 57 A R >< - 0 0 12 -4,-2.3 3,-1.8 1,-0.1 -1,-0.3 -0.868 66.5-169.2-135.4 96.5 -10.6 -29.8 -22.9 56 58 A E T 3 S+ 0 0 77 -2,-0.4 -1,-0.1 1,-0.3 -4,-0.1 0.774 86.7 50.2 -61.3 -29.6 -11.3 -29.4 -19.2 57 59 A D T 3 S+ 0 0 24 2,-0.1 -1,-0.3 -55,-0.0 -5,-0.1 0.260 82.4 129.3 -93.5 8.2 -8.2 -27.3 -18.5 58 60 A I < - 0 0 0 -3,-1.8 2,-0.5 -6,-0.1 -28,-0.2 -0.319 53.0-136.8 -67.7 148.3 -8.6 -24.8 -21.4 59 61 A L E -c 30 0A 1 -30,-1.7 -28,-2.5 248,-0.1 2,-0.5 -0.925 15.5-157.3-103.0 128.5 -8.4 -21.1 -20.8 60 62 A I E +c 31 0A 0 -2,-0.5 58,-1.9 -30,-0.2 59,-1.6 -0.954 19.9 171.0-114.9 122.3 -11.1 -19.0 -22.6 61 63 A A E -cd 32 119A 0 -30,-2.9 -28,-2.2 -2,-0.5 2,-0.3 -0.804 14.3-175.7-127.7 163.4 -10.4 -15.3 -23.3 62 64 A V E -cd 33 120A 0 57,-1.2 59,-2.4 -2,-0.3 2,-1.2 -0.981 36.7-107.1-153.0 155.2 -11.8 -12.3 -25.2 63 65 A D + 0 0 22 -30,-0.6 8,-1.1 -2,-0.3 2,-0.6 -0.750 50.3 157.3 -85.8 88.5 -10.8 -8.7 -25.9 64 66 A H E +F 70 0B 3 -2,-1.2 6,-0.2 6,-0.2 56,-0.1 -0.830 13.8 134.2-113.6 91.3 -13.3 -6.8 -23.7 65 67 A E E - 0 0 2 4,-2.5 5,-0.2 -2,-0.6 2,-0.2 0.793 60.3-119.2 -96.8 -38.1 -11.8 -3.4 -23.0 66 68 A G E > S+F 69 0B 3 3,-2.5 3,-1.8 -3,-0.2 17,-0.3 -0.406 77.8 39.4 109.1 164.1 -14.8 -1.2 -23.6 67 69 A G T 3 S+ 0 0 18 13,-2.7 -1,-0.2 1,-0.3 13,-0.1 -0.401 129.7 3.2 66.1-124.1 -15.3 1.6 -26.1 68 70 A R T 3 S+ 0 0 118 1,-0.2 2,-0.6 -2,-0.2 -1,-0.3 0.628 131.1 56.9 -72.8 -16.0 -13.7 0.6 -29.4 69 71 A V E < +F 66 0B 17 -3,-1.8 -4,-2.5 69,-0.0 -3,-2.5 -0.866 66.2 116.0-124.1 94.1 -12.6 -2.9 -28.3 70 72 A Q E -F 64 0B 5 -2,-0.6 -6,-0.2 -6,-0.2 -3,-0.0 -0.730 39.6-165.5-157.7 106.4 -15.6 -5.0 -27.1 71 73 A R S S+ 0 0 79 -8,-1.1 2,-0.6 -2,-0.2 -33,-0.1 0.867 79.3 49.7 -67.4 -40.1 -16.5 -8.1 -29.0 72 74 A F + 0 0 0 1,-0.1 -1,-0.2 6,-0.1 -37,-0.0 -0.910 56.2 146.7-108.5 113.7 -19.9 -8.7 -27.5 73 75 A R + 0 0 99 -2,-0.6 2,-0.2 6,-0.1 3,-0.2 0.207 54.2 62.9-128.4 9.7 -22.2 -5.6 -27.5 74 76 A T S > S+ 0 0 85 1,-0.2 3,-1.6 4,-0.1 -35,-0.0 -0.714 76.4 43.5-133.4 178.5 -25.7 -7.1 -27.9 75 77 A D T 3 S- 0 0 67 1,-0.3 -34,-0.2 -2,-0.2 -1,-0.2 0.902 133.5 -37.8 42.8 53.9 -28.2 -9.3 -26.2 76 78 A G T 3 S+ 0 0 40 1,-0.3 -1,-0.3 -3,-0.2 2,-0.2 0.237 98.0 134.1 95.1 -17.2 -27.7 -7.9 -22.8 77 79 A F < - 0 0 10 -3,-1.6 2,-0.4 1,-0.1 -1,-0.3 -0.499 60.8-119.5 -63.0 131.2 -23.9 -7.3 -22.8 78 80 A T - 0 0 23 -2,-0.2 2,-0.6 29,-0.1 -4,-0.1 -0.653 18.0-127.0 -75.6 128.8 -23.4 -3.8 -21.3 79 81 A V - 0 0 89 -2,-0.4 -6,-0.1 -6,-0.1 -1,-0.1 -0.659 33.7-149.5 -76.7 116.7 -21.7 -1.5 -23.8 80 82 A L - 0 0 5 -2,-0.6 -13,-2.7 -13,-0.1 3,-0.1 -0.609 13.0-104.0 -95.2 153.5 -18.8 -0.2 -21.7 81 83 A P - 0 0 20 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.236 39.7 -96.2 -66.1 156.7 -17.1 3.2 -21.9 82 84 A A >> - 0 0 6 -16,-0.2 3,-1.5 1,-0.1 4,-0.6 -0.501 38.2-117.1 -59.4 144.4 -13.7 3.8 -23.6 83 85 A M H >> S+ 0 0 3 1,-0.3 4,-1.4 -17,-0.3 3,-1.1 0.832 113.0 69.8 -61.5 -27.6 -11.1 3.8 -20.8 84 86 A R H 3> S+ 0 0 70 53,-2.2 4,-2.1 1,-0.3 -1,-0.3 0.855 89.7 63.2 -55.8 -33.7 -10.3 7.4 -21.6 85 87 A R H <> S+ 0 0 89 -3,-1.5 4,-2.0 52,-0.3 -1,-0.3 0.849 99.6 53.1 -60.4 -34.9 -13.8 8.3 -20.2 86 88 A L H X S+ 0 0 18 -4,-2.0 4,-2.8 1,-0.2 3,-1.5 0.923 107.8 54.6 -66.3 -43.3 -13.9 11.4 -14.8 90 92 A W H 3< S+ 0 0 34 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.881 99.5 61.0 -53.4 -43.0 -10.8 11.2 -12.6 91 93 A D T 3< S+ 0 0 110 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.689 115.3 34.8 -62.9 -17.8 -9.9 14.7 -13.7 92 94 A R T <4 S+ 0 0 221 -3,-1.5 2,-0.3 -4,-0.5 -2,-0.2 0.752 139.6 4.3 -99.9 -37.0 -13.2 15.9 -12.2 93 95 A D X - 0 0 63 -4,-2.8 4,-2.2 1,-0.1 -1,-0.2 -0.775 59.4-169.2-157.4 99.1 -13.5 13.6 -9.2 94 96 A V H > S+ 0 0 52 -2,-0.3 4,-1.9 2,-0.2 5,-0.2 0.917 88.4 46.6 -60.4 -49.9 -10.7 11.1 -8.3 95 97 A L H > S+ 0 0 11 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.932 112.7 49.2 -66.8 -41.9 -12.6 9.1 -5.7 96 98 A L H > S+ 0 0 43 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.909 108.2 55.4 -61.3 -41.7 -15.7 8.7 -7.8 97 99 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.898 106.7 49.6 -59.2 -40.5 -13.6 7.6 -10.8 98 100 A T H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.893 111.5 49.2 -64.7 -38.2 -12.1 4.8 -8.7 99 101 A K H X S+ 0 0 26 -4,-1.9 4,-2.0 2,-0.2 437,-0.3 0.917 113.2 46.5 -64.8 -44.6 -15.5 3.7 -7.6 100 102 A V H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.908 107.9 56.6 -67.0 -40.3 -16.8 3.8 -11.3 101 103 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.925 108.5 47.5 -57.8 -43.3 -13.7 1.9 -12.5 102 104 A T H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.904 110.6 51.1 -64.4 -43.1 -14.5 -0.9 -10.1 103 105 A A H X S+ 0 0 3 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.925 110.5 49.9 -58.9 -42.6 -18.2 -1.0 -11.2 104 106 A V H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.930 111.6 48.2 -58.7 -47.5 -17.0 -1.2 -14.8 105 107 A G H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.899 111.6 49.8 -64.2 -39.3 -14.7 -4.1 -14.0 106 108 A Y H X S+ 0 0 15 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.943 113.7 44.3 -64.6 -46.9 -17.3 -6.0 -12.0 107 109 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.3 0.946 113.7 51.3 -58.6 -48.3 -19.9 -5.6 -14.8 108 110 A L H X S+ 0 0 1 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.926 117.2 38.3 -56.0 -52.2 -17.4 -6.6 -17.5 109 111 A A H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 -1,-0.2 0.898 114.1 52.9 -70.3 -42.2 -16.3 -9.7 -15.6 110 112 A A H X S+ 0 0 8 -4,-2.9 4,-2.1 -5,-0.2 -2,-0.2 0.911 110.2 48.2 -63.8 -39.6 -19.7 -10.8 -14.3 111 113 A E H X S+ 0 0 3 -4,-2.6 4,-0.8 -5,-0.2 -1,-0.2 0.931 113.4 47.4 -67.3 -42.1 -21.2 -10.7 -17.8 112 114 A L H ><>S+ 0 0 0 -4,-1.7 5,-2.0 -5,-0.3 3,-0.9 0.921 111.4 50.6 -64.1 -42.3 -18.4 -12.7 -19.3 113 115 A R H ><5S+ 0 0 39 -4,-2.9 3,-2.1 1,-0.3 -1,-0.2 0.869 101.0 63.0 -63.6 -34.1 -18.5 -15.3 -16.5 114 116 A A H 3<5S+ 0 0 2 -4,-2.1 201,-0.5 1,-0.3 -1,-0.3 0.772 106.9 44.9 -62.1 -23.2 -22.2 -15.7 -17.1 115 117 A C T <<5S- 0 0 0 -3,-0.9 -1,-0.3 -4,-0.8 -67,-0.3 0.190 125.6-101.5-103.1 12.3 -21.3 -16.9 -20.6 116 118 A G T < 5S+ 0 0 19 -3,-2.1 2,-0.3 1,-0.2 -3,-0.2 0.777 71.9 144.3 81.1 27.9 -18.5 -19.2 -19.4 117 119 A I < - 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0 0 21 -137,-0.1 2,-0.4 1,-0.1 -137,-0.2 -0.307 42.7-129.4 -60.5 148.8 -14.4 -17.4 1.1 636 315 B R - 0 0 51 -139,-2.7 -326,-0.1 -183,-0.1 -1,-0.1 -0.818 54.2 -8.7-110.3 141.7 -14.3 -18.0 -2.7 637 316 B G S S- 0 0 35 -2,-0.4 2,-0.1 -328,-0.1 -328,-0.1 -0.075 97.1 -36.0 74.3-174.1 -12.5 -20.6 -4.7 638 317 B K - 0 0 103 -328,-0.0 2,-0.4 1,-0.0 -2,-0.1 -0.456 53.6-149.8 -83.1 150.8 -9.7 -23.0 -3.7 639 318 B A - 0 0 48 -2,-0.1 2,-0.2 -191,-0.1 -2,-0.0 -0.963 17.6-115.0-120.6 148.6 -7.1 -22.0 -1.1 640 319 B L - 0 0 73 -2,-0.4 2,-0.1 1,-0.1 0, 0.0 -0.548 29.4-120.6 -74.5 138.9 -3.5 -23.3 -0.9 641 320 B K >> - 0 0 67 -2,-0.2 4,-2.8 1,-0.1 3,-0.7 -0.377 37.0 -97.5 -70.5 162.0 -2.5 -25.3 2.1 642 321 B W H 3> S+ 0 0 26 -193,-0.4 4,-2.3 1,-0.3 5,-0.2 0.866 121.1 51.6 -51.9 -49.2 0.3 -23.8 4.2 643 322 B D H 34 S+ 0 0 80 1,-0.2 4,-0.3 2,-0.2 -1,-0.3 0.822 115.5 42.7 -64.1 -30.8 3.2 -25.8 2.8 644 323 B K H X4 S+ 0 0 50 -3,-0.7 3,-1.0 2,-0.1 4,-0.3 0.899 111.8 55.3 -78.2 -40.8 2.2 -24.8 -0.8 645 324 B L H >< S+ 0 0 2 -4,-2.8 3,-1.9 1,-0.2 6,-0.2 0.905 101.6 55.3 -58.2 -45.5 1.5 -21.2 0.1 646 325 B I T 3< S+ 0 0 75 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.670 111.4 45.5 -71.3 -11.9 4.9 -20.5 1.6 647 326 B A T < S+ 0 0 69 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.318 86.0 117.4-105.0 3.4 6.6 -21.6 -1.6 648 327 B Q <> - 0 0 18 -3,-1.9 4,-2.7 -4,-0.3 5,-0.2 -0.577 65.4-136.3 -77.3 129.8 4.2 -19.7 -3.9 649 328 B P H > S+ 0 0 46 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.880 102.8 49.5 -53.3 -40.7 6.0 -17.0 -6.0 650 329 B E H > S+ 0 0 6 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.916 112.0 47.3 -67.5 -43.4 3.3 -14.3 -5.3 651 330 B Y H > S+ 0 0 12 -6,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 112.8 50.1 -58.7 -44.8 3.3 -14.9 -1.6 652 331 B L H X S+ 0 0 90 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.894 110.1 50.4 -62.8 -40.8 7.1 -14.8 -1.6 653 332 B Q H X S+ 0 0 40 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.914 110.3 49.6 -61.7 -43.7 7.0 -11.5 -3.6 654 333 B A H X S+ 0 0 2 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.920 111.2 49.4 -62.3 -43.8 4.5 -10.0 -1.1 655 334 B Q H X S+ 0 0 38 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.922 110.4 50.2 -59.6 -46.4 6.7 -11.0 1.9 656 335 B A H X S+ 0 0 63 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.890 111.4 49.1 -62.0 -38.8 9.8 -9.5 0.2 657 336 B L H X S+ 0 0 34 -4,-2.3 4,-3.1 2,-0.2 5,-0.4 0.913 110.9 48.3 -67.9 -44.2 7.9 -6.2 -0.4 658 337 B L H X S+ 0 0 19 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.932 111.6 51.8 -58.5 -44.9 6.6 -6.0 3.2 659 338 B S H < S+ 0 0 89 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.828 119.8 33.8 -63.1 -33.8 10.2 -6.7 4.5 660 339 B S H < S+ 0 0 95 -4,-1.6 3,-0.3 -5,-0.2 -2,-0.2 0.869 119.8 44.7 -90.7 -44.4 11.7 -3.9 2.3 661 340 B A H < S+ 0 0 20 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.778 118.9 39.9 -76.8 -28.4 9.1 -1.2 2.1 662 341 B L < 0 0 49 -4,-1.7 -1,-0.2 -5,-0.4 -3,-0.1 0.391 360.0 360.0-102.8 3.5 8.1 -1.2 5.8 663 342 B A 0 0 142 -3,-0.3 -3,-0.0 -5,-0.1 -4,-0.0 -0.331 360.0 360.0 -60.8 360.0 11.6 -1.6 7.3