==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/INHIBITOR 25-JAN-12 4DG9 . COMPND 2 MOLECULE: PA1221; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR C.A.MITCHELL,C.SHI,C.C.ALDRICH,A.M.GULICK . 575 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23606.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 381 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 12.7 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 . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 0.2 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 . 42 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 139 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.9 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 1 2 2 4 2 2 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 1 4 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 PARALLEL BRIDGES PER LADDER . 4 2 0 4 3 1 0 1 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 1 0 0 2 0 1 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 16 A N 0 0 72 0, 0.0 324,-0.0 0, 0.0 325,-0.0 0.000 360.0 360.0 360.0 109.5 -2.9 -50.7 15.5 2 17 A S + 0 0 82 322,-0.1 6,-0.1 0, 0.0 348,-0.0 0.090 360.0 72.3 86.9 -14.1 -0.8 -53.6 14.3 3 18 A L S S+ 0 0 85 1,-0.1 348,-0.5 322,-0.1 5,-0.1 0.468 83.3 71.2 -90.7 -9.6 -2.2 -52.7 10.9 4 19 A L S S+ 0 0 18 346,-0.2 2,-0.6 347,-0.1 346,-0.2 0.559 80.9 94.3 -74.3 -8.1 0.2 -49.8 11.4 5 20 A D S > S- 0 0 76 1,-0.1 3,-1.7 345,-0.1 4,-0.2 -0.769 73.7-145.9 -94.4 121.5 2.8 -52.4 10.9 6 21 A L G > S+ 0 0 37 -2,-0.6 3,-1.6 1,-0.3 -1,-0.1 0.835 94.6 62.8 -52.8 -37.8 4.0 -52.6 7.3 7 22 A Y G 3 S+ 0 0 138 1,-0.3 -1,-0.3 138,-0.0 139,-0.1 0.534 87.4 70.8 -77.2 -3.9 4.6 -56.3 7.4 8 23 A A G < S+ 0 0 52 -3,-1.7 -1,-0.3 -6,-0.1 -2,-0.2 0.482 91.2 75.9 -81.8 -3.4 0.9 -57.1 8.0 9 24 A H S < S- 0 0 24 -3,-1.6 137,-0.2 -4,-0.2 161,-0.1 -0.821 80.5-121.5-115.8 147.9 0.2 -56.1 4.5 10 25 A P - 0 0 50 0, 0.0 163,-0.3 0, 0.0 2,-0.1 -0.259 31.1 -94.8 -83.0 173.8 0.8 -58.0 1.3 11 26 A T > - 0 0 19 1,-0.1 4,-2.0 133,-0.1 5,-0.2 -0.490 32.2-117.8 -76.8 155.5 2.9 -57.1 -1.7 12 27 A V H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.917 117.0 49.0 -56.7 -41.2 1.1 -55.5 -4.7 13 28 A V H > S+ 0 0 20 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.869 107.7 51.2 -72.8 -36.9 2.2 -58.5 -6.7 14 29 A A H > S+ 0 0 51 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.945 115.0 44.1 -60.8 -46.0 1.0 -61.2 -4.3 15 30 A R H X S+ 0 0 46 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.897 113.8 49.3 -69.4 -42.1 -2.4 -59.6 -4.1 16 31 A F H X S+ 0 0 2 -4,-2.5 4,-2.9 -5,-0.2 5,-0.3 0.945 109.1 52.5 -62.4 -43.7 -2.7 -59.0 -7.8 17 32 A S H X S+ 0 0 48 -4,-2.5 4,-2.2 1,-0.3 -2,-0.2 0.883 108.0 52.9 -62.0 -36.4 -1.7 -62.6 -8.5 18 33 A E H X S+ 0 0 95 -4,-2.0 4,-2.3 2,-0.2 -1,-0.3 0.929 110.9 46.1 -59.0 -45.8 -4.4 -63.6 -6.1 19 34 A M H X S+ 0 0 7 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.923 111.5 50.9 -63.9 -42.7 -6.9 -61.5 -8.0 20 35 A A H < S+ 0 0 3 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.877 111.0 49.8 -66.5 -37.0 -5.8 -62.8 -11.4 21 36 A A H < S+ 0 0 79 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.898 117.1 39.9 -65.1 -43.4 -6.2 -66.4 -10.1 22 37 A L H < S+ 0 0 107 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.848 128.4 29.2 -72.2 -35.4 -9.7 -65.7 -8.8 23 38 A H >< + 0 0 45 -4,-3.0 3,-1.5 -5,-0.2 15,-0.5 -0.370 63.3 154.3-128.5 57.6 -10.9 -63.6 -11.7 24 39 A P T 3 S+ 0 0 23 0, 0.0 15,-2.0 0, 0.0 16,-0.4 0.825 80.3 41.0 -59.3 -33.8 -9.1 -64.6 -14.9 25 40 A H T 3 S+ 0 0 139 12,-0.2 2,-0.2 13,-0.2 -2,-0.1 0.358 86.8 108.5 -98.6 2.5 -12.0 -63.4 -17.1 26 41 A R S < S- 0 0 95 -3,-1.5 12,-1.6 -6,-0.1 2,-0.4 -0.555 82.9 -98.1 -76.4 146.7 -13.0 -60.2 -15.4 27 42 A E E +A 37 0A 61 10,-0.2 10,-0.3 -2,-0.2 3,-0.1 -0.526 41.3 175.4 -63.3 120.5 -12.0 -57.0 -17.2 28 43 A A E S+ 0 0 0 8,-2.6 187,-3.1 -2,-0.4 2,-0.3 0.758 70.8 18.9 -86.7 -37.8 -8.8 -55.6 -15.7 29 44 A I E -Ab 36 215A 0 7,-2.0 7,-2.0 185,-0.2 2,-0.4 -0.996 57.6-169.0-139.7 139.9 -8.5 -52.8 -18.2 30 45 A R E +Ab 35 216A 57 185,-2.8 187,-1.8 -2,-0.3 5,-0.2 -0.968 23.4 154.5-131.1 117.0 -10.9 -51.0 -20.6 31 46 A D E > -A 34 0A 0 3,-2.6 3,-1.3 -2,-0.4 187,-0.1 -0.660 61.7 -77.4-126.4-175.1 -9.4 -48.6 -23.2 32 47 A R T 3 S+ 0 0 164 1,-0.2 3,-0.1 -2,-0.2 38,-0.0 0.742 127.5 50.9 -59.5 -22.5 -10.4 -47.3 -26.6 33 48 A F T 3 S- 0 0 139 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.582 121.6 -85.3 -90.4 -12.3 -9.4 -50.6 -28.3 34 49 A G E < -A 31 0A 24 -3,-1.3 -3,-2.6 2,-0.0 2,-0.3 -0.999 57.6 -52.5 146.9-154.1 -11.3 -53.0 -26.0 35 50 A S E -A 30 0A 54 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.837 29.5-148.9-120.6 165.2 -10.6 -54.7 -22.7 36 51 A V E -A 29 0A 10 -7,-2.0 -8,-2.6 -2,-0.3 -7,-2.0 -0.998 22.4-140.7-125.2 131.1 -7.8 -56.8 -21.3 37 52 A D E > -A 27 0A 32 -2,-0.4 4,-3.1 -10,-0.3 -10,-0.2 -0.420 27.3 -99.7 -89.4 174.9 -8.8 -59.4 -18.8 38 53 A Y H > S+ 0 0 0 -12,-1.6 4,-3.0 -15,-0.5 5,-0.2 0.916 121.5 49.8 -58.7 -49.9 -6.9 -60.4 -15.6 39 54 A R H > S+ 0 0 120 -15,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.912 114.8 45.9 -53.5 -45.9 -5.2 -63.5 -17.1 40 55 A Q H > S+ 0 0 99 -16,-0.4 4,-2.8 2,-0.2 5,-0.3 0.922 111.7 50.3 -65.1 -45.9 -4.1 -61.5 -20.1 41 56 A L H X S+ 0 0 0 -4,-3.1 4,-2.9 1,-0.2 5,-0.3 0.979 111.7 49.7 -56.6 -51.1 -2.8 -58.6 -18.1 42 57 A L H X S+ 0 0 29 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.887 112.3 46.6 -54.6 -47.4 -0.9 -61.1 -15.9 43 58 A D H X S+ 0 0 87 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.952 113.7 47.0 -59.2 -50.9 0.7 -62.9 -19.0 44 59 A S H X S+ 0 0 57 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.920 114.5 48.2 -57.8 -45.4 1.7 -59.6 -20.7 45 60 A A H X S+ 0 0 0 -4,-2.9 4,-2.0 -5,-0.3 -1,-0.2 0.876 110.3 51.0 -63.7 -40.7 3.1 -58.3 -17.5 46 61 A E H X S+ 0 0 61 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.893 109.7 50.7 -65.8 -39.3 5.0 -61.5 -16.8 47 62 A Q H X S+ 0 0 100 -4,-2.4 4,-1.9 2,-0.2 88,-0.2 0.931 111.3 46.1 -63.3 -48.0 6.5 -61.4 -20.3 48 63 A L H X S+ 0 0 18 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.859 110.6 55.5 -64.7 -32.5 7.7 -57.8 -20.0 49 64 A S H X S+ 0 0 0 -4,-2.0 4,-3.0 2,-0.2 5,-0.3 0.920 100.1 58.6 -65.8 -42.7 9.0 -58.8 -16.6 50 65 A D H X S+ 0 0 16 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.929 108.5 47.0 -50.6 -45.7 11.1 -61.6 -18.2 51 66 A Y H X S+ 0 0 40 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.941 112.8 47.9 -59.3 -48.7 12.7 -58.8 -20.3 52 67 A L H X S+ 0 0 1 -4,-2.3 4,-3.2 1,-0.2 -2,-0.2 0.921 110.8 50.4 -59.6 -46.6 13.3 -56.5 -17.3 53 68 A L H < S+ 0 0 9 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.847 105.7 58.3 -63.9 -35.9 14.8 -59.3 -15.1 54 69 A E H < S+ 0 0 99 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.973 118.0 30.2 -57.1 -51.7 17.1 -60.1 -18.0 55 70 A H H < S+ 0 0 92 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.759 136.3 27.2 -82.7 -21.0 18.5 -56.6 -18.0 56 71 A Y < + 0 0 49 -4,-3.2 -1,-0.3 -5,-0.2 -2,-0.2 -0.613 65.8 162.3-140.1 74.9 18.1 -55.9 -14.3 57 72 A P + 0 0 94 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.636 55.3 84.0 -72.0 -18.9 18.2 -59.2 -12.4 58 73 A Q S S- 0 0 162 1,-0.1 3,-0.3 -5,-0.0 25,-0.0 -0.796 85.4-120.2 -91.4 122.9 18.9 -57.6 -9.0 59 74 A P S S+ 0 0 65 0, 0.0 26,-0.2 0, 0.0 25,-0.2 -0.114 82.8 48.1 -55.2 151.3 15.8 -56.4 -7.2 60 75 A G + 0 0 37 24,-1.5 2,-0.3 1,-0.3 25,-0.2 0.694 66.3 136.0 96.4 24.0 15.3 -52.8 -6.3 61 76 A V - 0 0 8 -3,-0.3 25,-2.1 -5,-0.2 2,-0.6 -0.684 53.2-115.4-102.2 153.8 16.2 -50.5 -9.2 62 77 A C E -ij 86 108B 1 45,-0.5 47,-2.3 44,-0.3 48,-0.5 -0.802 31.6-172.5 -87.4 124.4 14.2 -47.5 -10.5 63 78 A L E -i 87 0B 0 23,-2.5 25,-1.6 -2,-0.6 48,-0.2 -0.956 14.2-135.0-117.4 137.2 12.6 -47.9 -13.9 64 79 A G E -ij 88 111B 0 46,-2.8 48,-3.5 -2,-0.4 2,-0.4 -0.482 12.4-161.3 -87.8 156.2 10.9 -45.1 -15.8 65 80 A V E -ij 89 112B 1 23,-2.0 25,-2.2 46,-0.2 2,-0.3 -1.000 7.3-173.3-134.8 134.9 7.7 -45.1 -17.7 66 81 A Y E + j 0 113B 23 46,-2.2 48,-3.0 -2,-0.4 49,-0.3 -0.981 35.2 59.6-130.1 154.5 6.5 -42.7 -20.4 67 82 A G S S- 0 0 3 -2,-0.3 3,-0.2 23,-0.3 48,-0.1 -0.128 77.5 -71.4 112.3 150.5 3.2 -42.1 -22.2 68 83 A E S S- 0 0 103 1,-0.2 5,-0.3 -2,-0.1 151,-0.1 -0.206 78.7 -61.0 -65.4 160.4 -0.4 -41.3 -21.6 69 84 A Y S S+ 0 0 23 149,-0.3 2,-0.3 124,-0.1 -1,-0.2 -0.141 75.2 144.8 -51.3 129.7 -2.5 -44.1 -20.1 70 85 A S > - 0 0 11 -3,-0.2 4,-1.9 1,-0.1 5,-0.2 -0.933 65.9 -95.8-150.9 174.8 -2.7 -47.2 -22.2 71 86 A R H > S+ 0 0 63 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.903 125.7 55.7 -64.4 -35.2 -2.8 -50.9 -21.7 72 87 A E H > S+ 0 0 55 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.939 104.7 49.7 -61.0 -47.2 0.9 -50.8 -22.2 73 88 A S H > S+ 0 0 2 -5,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.935 113.2 46.2 -64.0 -40.8 1.6 -48.3 -19.5 74 89 A I H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.971 111.9 51.9 -59.7 -50.3 -0.5 -50.2 -16.9 75 90 A T H X S+ 0 0 17 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.902 108.0 52.7 -52.4 -45.5 1.2 -53.4 -18.0 76 91 A C H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.874 106.4 52.6 -57.3 -44.9 4.6 -51.7 -17.5 77 92 A L H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.962 112.4 45.6 -57.4 -47.8 3.7 -50.7 -14.0 78 93 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.915 112.8 49.4 -61.7 -43.1 2.8 -54.3 -13.2 79 94 A A H X S+ 0 0 0 -4,-2.7 4,-1.4 2,-0.2 6,-0.2 0.902 109.8 52.2 -65.5 -42.1 6.0 -55.7 -14.9 80 95 A I H ><>S+ 0 0 0 -4,-2.8 5,-2.0 2,-0.2 3,-0.8 0.973 112.8 44.2 -55.6 -54.8 8.2 -53.3 -13.0 81 96 A L H ><5S+ 0 0 0 -4,-2.6 3,-2.2 1,-0.2 -2,-0.2 0.923 109.7 56.7 -56.5 -44.8 6.6 -54.4 -9.7 82 97 A L H 3<5S+ 0 0 9 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.757 104.7 53.4 -57.0 -28.6 6.8 -58.0 -10.7 83 98 A S T <<5S- 0 0 0 -4,-1.4 -1,-0.3 -3,-0.8 -2,-0.2 0.347 120.0-107.7 -91.0 5.7 10.5 -57.7 -11.1 84 99 A G T < 5S+ 0 0 0 -3,-2.2 -24,-1.5 1,-0.3 -3,-0.2 0.593 83.9 118.3 78.7 10.8 11.0 -56.2 -7.7 85 100 A H < - 0 0 0 -5,-2.0 2,-0.3 -6,-0.2 -1,-0.3 -0.441 58.1-126.4-101.3 177.2 11.7 -52.8 -9.1 86 101 A H E -i 62 0B 8 -25,-2.1 -23,-2.5 -2,-0.1 65,-0.3 -0.952 19.7-121.2-129.5 150.9 9.8 -49.5 -8.6 87 102 A Y E -ik 63 151B 4 63,-2.2 65,-2.2 -2,-0.3 2,-0.4 -0.546 16.7-171.3 -99.4 150.9 8.4 -47.1 -11.1 88 103 A L E -i 64 0B 5 -25,-1.6 -23,-2.0 -2,-0.2 2,-0.7 -0.976 21.6-136.0-133.7 121.1 8.9 -43.4 -11.9 89 104 A Y E -i 65 0B 19 63,-0.5 2,-0.7 107,-0.4 -23,-0.2 -0.690 14.9-160.8 -79.6 119.1 6.7 -41.5 -14.3 90 105 A I - 0 0 0 -25,-2.2 2,-0.6 -2,-0.7 -23,-0.3 -0.903 8.5-152.3 -97.2 113.8 8.8 -39.3 -16.5 91 106 A D > - 0 0 26 -2,-0.7 3,-1.3 1,-0.1 8,-0.1 -0.768 6.5-162.2 -89.2 117.6 6.5 -36.7 -18.0 92 107 A L T 3 S+ 0 0 40 -2,-0.6 -1,-0.1 1,-0.3 4,-0.1 0.488 84.3 77.3 -84.7 0.2 7.8 -35.6 -21.4 93 108 A K T 3 S+ 0 0 123 2,-0.1 -1,-0.3 370,-0.0 371,-0.2 0.435 87.7 84.5 -71.7 -2.4 5.7 -32.5 -21.2 94 109 A Q S < S- 0 0 17 -3,-1.3 368,-0.1 1,-0.1 367,-0.0 -0.660 92.9 -88.6-110.7 156.4 8.4 -31.3 -18.8 95 110 A P >> - 0 0 21 0, 0.0 4,-1.9 0, 0.0 3,-0.7 -0.333 35.4-119.2 -68.0 148.2 11.8 -29.7 -19.5 96 111 A A H 3> S+ 0 0 77 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.894 110.8 51.7 -51.0 -55.0 14.8 -31.9 -20.0 97 112 A A H 3> S+ 0 0 57 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.859 108.6 54.2 -54.6 -34.6 16.9 -30.7 -17.1 98 113 A W H <> S+ 0 0 23 -3,-0.7 4,-2.2 2,-0.2 -1,-0.2 0.966 112.4 41.1 -66.2 -50.7 13.9 -31.3 -14.8 99 114 A N H X S+ 0 0 3 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.895 113.5 53.7 -62.6 -41.0 13.5 -34.9 -15.9 100 115 A A H X S+ 0 0 32 -4,-3.0 4,-2.2 -5,-0.2 -1,-0.2 0.869 107.5 52.6 -61.7 -36.9 17.2 -35.5 -15.9 101 116 A E H X S+ 0 0 29 -4,-2.0 4,-2.5 -5,-0.3 -2,-0.2 0.930 108.7 48.9 -64.7 -45.9 17.3 -34.2 -12.3 102 117 A L H X S+ 0 0 9 -4,-2.2 4,-2.2 1,-0.2 5,-0.3 0.966 111.7 49.6 -55.4 -53.2 14.6 -36.7 -11.3 103 118 A C H X>S+ 0 0 16 -4,-2.8 5,-2.4 1,-0.2 4,-0.9 0.855 111.4 48.7 -55.2 -40.8 16.4 -39.5 -12.9 104 119 A R H <5S+ 0 0 164 -4,-2.2 3,-0.3 3,-0.2 -1,-0.2 0.902 107.9 55.9 -64.3 -43.9 19.7 -38.6 -11.2 105 120 A Q H <5S+ 0 0 27 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.890 122.8 24.3 -59.6 -45.1 18.0 -38.3 -7.9 106 121 A V H <5S- 0 0 4 -4,-2.2 -44,-0.3 -5,-0.1 -1,-0.2 0.383 106.8-118.6-100.5 4.0 16.6 -41.9 -8.0 107 122 A D T <5 - 0 0 95 -4,-0.9 -45,-0.5 -3,-0.3 2,-0.5 0.970 34.1-157.5 57.9 61.4 19.2 -43.3 -10.4 108 123 A C E < -j 62 0B 15 -5,-2.4 -45,-0.2 1,-0.2 -1,-0.2 -0.560 9.0-167.4 -78.6 120.0 16.7 -44.2 -13.0 109 124 A R E - 0 0 106 -47,-2.3 2,-0.3 -2,-0.5 -1,-0.2 0.932 61.0 -6.6 -76.9 -47.5 18.3 -46.9 -15.2 110 125 A L E - 0 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1,-0.2 -1,-0.1 -0.798 27.6-178.0 -92.5 106.7 -0.5 -5.7 0.4 487 502 A R H > S+ 0 0 45 -2,-0.9 4,-2.8 2,-0.2 5,-0.3 0.918 78.3 49.0 -77.9 -45.1 -2.2 -8.5 -1.4 488 503 A A H > S+ 0 0 51 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.911 111.8 52.3 -58.9 -44.6 -5.6 -6.9 -2.1 489 504 A A H > S+ 0 0 15 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.940 110.3 48.6 -52.2 -53.2 -3.7 -4.0 -3.5 490 505 A L H X S+ 0 0 1 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.936 111.5 46.1 -57.0 -54.2 -1.7 -6.3 -5.7 491 506 A L H X S+ 0 0 50 -4,-2.8 4,-0.7 1,-0.2 -1,-0.2 0.901 111.7 55.6 -55.1 -41.4 -4.6 -8.2 -7.1 492 507 A R H >< S+ 0 0 157 -4,-2.4 3,-1.2 -5,-0.3 -1,-0.2 0.929 106.3 48.9 -56.0 -48.9 -6.3 -4.9 -7.6 493 508 A R H 3< S+ 0 0 138 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.892 102.6 64.6 -58.1 -39.2 -3.3 -3.7 -9.7 494 509 A L H 3< 0 0 15 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.646 360.0 360.0 -65.8 -16.4 -3.5 -6.9 -11.7 495 510 A E << 0 0 98 -3,-1.2 20,-0.2 -4,-0.7 19,-0.2 -0.429 360.0 360.0 -62.1 360.0 -6.9 -6.0 -13.2 496 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 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533 558 A Q H X S+ 0 0 19 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.892 113.1 50.5 -52.8 -43.7 -14.7 -23.1 -18.9 534 559 A L H X S+ 0 0 1 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.934 110.9 48.0 -64.3 -47.0 -14.0 -20.6 -21.7 535 560 A V H X S+ 0 0 9 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.866 110.1 53.1 -59.9 -37.6 -14.3 -23.3 -24.4 536 561 A A H X S+ 0 0 21 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.916 108.2 49.9 -68.3 -41.1 -17.5 -24.5 -22.8 537 562 A L H X S+ 0 0 40 -4,-2.4 4,-1.2 1,-0.2 3,-0.3 0.971 109.7 51.0 -54.2 -55.1 -18.9 -21.0 -23.0 538 563 A C H < S+ 0 0 6 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.784 110.4 50.0 -57.2 -28.6 -17.9 -20.7 -26.6 539 564 A Q H >X S+ 0 0 80 -4,-1.6 3,-1.3 1,-0.2 4,-1.2 0.835 103.2 58.2 -78.9 -35.1 -19.7 -24.0 -27.2 540 565 A S H 3< S+ 0 0 92 -4,-2.3 -2,-0.2 -3,-0.3 -1,-0.2 0.766 102.0 62.4 -52.4 -28.0 -22.9 -22.8 -25.5 541 566 A A T 3< S- 0 0 53 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.232 135.7 -68.8 -90.9 11.5 -22.8 -20.1 -28.1 542 567 A G T <4 S+ 0 0 66 -3,-1.3 2,-0.2 1,-0.2 -2,-0.2 0.789 103.7 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2,-0.3 -3,-0.3 -2,-0.2 0.890 130.9 -2.3 -82.1 -41.9 -18.4 -18.5 -36.2 569 594 A G S < S- 0 0 32 -4,-2.5 2,-0.2 -5,-0.2 -1,-0.1 -0.894 75.1 -74.1-152.8 175.9 -20.0 -16.0 -33.9 570 595 A L >> - 0 0 44 -2,-0.3 3,-0.9 -29,-0.1 4,-0.6 -0.526 26.8-136.4 -89.1 140.5 -20.0 -12.6 -32.1 571 596 A A T 34 S+ 0 0 4 1,-0.2 3,-0.4 -2,-0.2 4,-0.3 0.811 100.4 55.1 -59.0 -40.2 -17.9 -11.7 -29.0 572 597 A P T >4 S+ 0 0 84 0, 0.0 3,-0.8 0, 0.0 4,-0.3 0.727 94.5 70.3 -69.4 -21.8 -20.7 -9.9 -27.0 573 598 A E G X4 S+ 0 0 135 -3,-0.9 3,-1.2 1,-0.2 4,-0.5 0.896 86.9 62.6 -64.0 -42.0 -23.0 -12.9 -27.1 574 599 A R G >< S+ 0 0 3 -4,-0.6 3,-1.0 -3,-0.4 -1,-0.2 0.719 82.6 82.6 -58.7 -23.8 -21.0 -15.1 -24.8 575 600 A L G < S+ 0 0 78 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.1 0.859 100.7 33.0 -51.1 -43.1 -21.5 -12.7 -21.9 576 601 A L G < 0 0 128 -3,-1.2 -1,-0.3 -4,-0.3 -2,-0.2 0.480 360.0 360.0 -95.9 -2.8 -24.9 -14.0 -21.0 577 602 A E < 0 0 66 -3,-1.0 -40,-0.1 -4,-0.5 -39,-0.1 -0.164 360.0 360.0 -79.3 360.0 -24.3 -17.7 -21.9