==== 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 TRANSFERASE 24-JUN-09 3HZT . COMPND 2 MOLECULE: CALCIUM-DEPENDENT PROTEIN KINASE 3; . SOURCE 2 ORGANISM_SCIENTIFIC: TOXOPLASMA GONDII; . AUTHOR A.K.WERNIMONT,J.D.ARTZ,P.FINNERTY,G.WASNEY,A.ALLALI-HASSANI, . 421 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21740.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 300 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 0.5 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 . 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 . 19 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 182 43.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 2 0 1 1 1 2 0 0 2 0 1 1 0 0 0 1 0 0 0 0 0 0 1 0 0 1 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 1 3 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 1 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 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 73 A S 0 0 149 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 24.5 14.6 -13.2 48.3 2 74 A D - 0 0 93 2,-0.1 3,-0.0 1,-0.0 0, 0.0 -0.634 360.0 -86.4-153.2-157.1 11.3 -13.5 46.5 3 75 A R S S+ 0 0 84 -2,-0.2 21,-2.7 21,-0.1 22,-0.4 0.637 92.1 70.9-106.8 -22.3 8.9 -15.6 44.4 4 76 A Y E -A 23 0A 16 19,-0.2 2,-0.5 20,-0.1 19,-0.2 -0.795 57.9-153.9-111.9 144.8 10.1 -14.9 40.8 5 77 A Q E -A 22 0A 87 17,-2.8 17,-3.4 -2,-0.3 2,-0.1 -0.970 26.4-124.8-113.6 118.6 13.1 -15.9 38.9 6 78 A R E +A 21 0A 143 -2,-0.5 15,-0.3 15,-0.3 3,-0.1 -0.358 31.3 172.9 -59.8 131.7 14.1 -13.6 36.0 7 79 A V E - 0 0 66 13,-3.2 2,-0.3 1,-0.4 14,-0.2 0.786 58.2 -44.5-105.7 -54.0 14.4 -15.4 32.7 8 80 A K E -A 20 0A 130 12,-1.6 12,-3.2 0, 0.0 -1,-0.4 -0.971 61.0 -80.0-167.9 168.0 15.0 -12.5 30.2 9 81 A K E -A 19 0A 115 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.651 29.6-173.2 -76.1 131.2 13.9 -9.1 29.1 10 82 A L E - 0 0 84 8,-3.1 2,-0.3 -2,-0.4 9,-0.2 0.812 52.8 -91.1 -88.7 -37.5 10.8 -9.0 27.0 11 83 A G E -A 18 0A 25 7,-1.6 7,-2.9 2,-0.0 -1,-0.4 -0.978 51.8 -47.3 159.8-150.8 10.9 -5.3 26.2 12 84 A S E +A 17 0A 101 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.817 38.5 175.2-120.4 152.4 9.8 -2.0 27.5 13 85 A G E > -A 16 0A 20 3,-2.2 3,-1.2 -2,-0.3 135,-0.0 -0.883 51.8 -52.0-140.2 179.3 6.5 -0.5 28.7 14 86 A A T 3 S- 0 0 34 -2,-0.3 134,-0.0 1,-0.2 113,-0.0 -0.298 123.0 -1.2 -52.1 126.0 5.3 2.8 30.1 15 87 A Y T 3 S+ 0 0 36 24,-0.1 21,-0.3 20,-0.0 2,-0.3 0.198 129.3 7.3 80.4 -15.7 7.5 3.7 33.2 16 88 A G E < S-A 13 0A 20 -3,-1.2 -3,-2.2 19,-0.2 19,-0.2 -0.997 81.5 -64.2-176.0 179.2 9.8 0.6 33.1 17 89 A E E -AB 12 34A 57 17,-0.7 17,-2.3 -2,-0.3 2,-0.5 -0.416 36.9-137.9 -79.6 151.1 11.2 -2.6 31.7 18 90 A V E -AB 11 33A 23 -7,-2.9 -8,-3.1 15,-0.2 -7,-1.6 -0.957 21.1-166.0-113.9 120.0 9.2 -5.8 31.3 19 91 A L E -AB 9 32A 13 13,-3.3 13,-3.1 -2,-0.5 2,-0.6 -0.858 22.5-131.6-109.8 140.3 10.8 -9.1 32.2 20 92 A L E +AB 8 31A 10 -12,-3.2 -13,-3.2 -2,-0.4 -12,-1.6 -0.802 41.8 176.0 -79.6 123.0 9.9 -12.6 31.5 21 93 A C E -AB 6 30A 4 9,-2.5 9,-2.5 -2,-0.6 2,-0.5 -0.921 29.8-125.9-131.8 154.6 10.1 -14.3 34.9 22 94 A K E -AB 5 29A 82 -17,-3.4 -17,-2.8 -2,-0.3 2,-0.9 -0.876 20.9-131.8-100.3 132.5 9.4 -17.8 36.3 23 95 A D E > -A 4 0A 1 5,-3.0 4,-2.9 -2,-0.5 5,-0.3 -0.780 14.2-153.9 -80.8 108.7 7.0 -18.1 39.2 24 96 A K T 4 S+ 0 0 112 -21,-2.7 -1,-0.2 -2,-0.9 -20,-0.1 0.762 87.6 59.9 -55.0 -28.5 9.0 -20.4 41.6 25 97 A L T 4 S+ 0 0 129 -22,-0.4 -1,-0.2 1,-0.1 -21,-0.0 0.998 126.5 6.7 -65.4 -64.3 5.7 -21.6 43.2 26 98 A T T 4 S- 0 0 105 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.551 94.5-118.5 -98.1 -11.6 3.9 -23.1 40.2 27 99 A G < + 0 0 28 -4,-2.9 -3,-0.1 1,-0.3 2,-0.1 0.420 65.3 144.1 84.1 -0.3 6.6 -22.9 37.5 28 100 A A - 0 0 29 -5,-0.3 -5,-3.0 -6,-0.1 2,-0.3 -0.394 49.9-121.1 -75.7 145.6 4.4 -20.5 35.4 29 101 A E E -B 22 0A 59 -7,-0.2 54,-0.4 -2,-0.1 2,-0.3 -0.660 31.6-176.8 -86.9 143.4 5.9 -17.7 33.3 30 102 A R E -B 21 0A 47 -9,-2.5 -9,-2.5 -2,-0.3 2,-0.6 -0.957 28.4-125.7-133.8 153.4 4.8 -14.1 34.0 31 103 A A E -BC 20 81A 9 50,-3.2 50,-3.6 -2,-0.3 2,-0.5 -0.913 33.2-167.7 -98.5 121.1 5.5 -10.7 32.4 32 104 A I E -BC 19 80A 6 -13,-3.1 -13,-3.3 -2,-0.6 2,-0.5 -0.965 10.1-156.4-119.0 119.4 6.7 -8.5 35.2 33 105 A K E -BC 18 79A 15 46,-2.4 46,-2.5 -2,-0.5 2,-0.6 -0.820 7.8-158.8 -90.4 131.9 7.1 -4.7 34.8 34 106 A I E -BC 17 78A 10 -17,-2.3 2,-0.7 -2,-0.5 -17,-0.7 -0.963 4.2-167.0-111.3 117.2 9.5 -3.0 37.2 35 107 A I E - C 0 77A 0 42,-2.2 42,-2.3 -2,-0.6 2,-0.3 -0.912 17.2-142.7-101.5 105.6 9.0 0.7 37.8 36 108 A K E > - C 0 76A 96 -2,-0.7 3,-1.4 -21,-0.3 4,-0.2 -0.549 10.8-139.9 -65.1 122.3 12.2 2.0 39.6 37 109 A K G > S+ 0 0 55 38,-2.9 3,-1.1 -2,-0.3 -1,-0.2 0.785 99.8 60.8 -60.6 -28.2 10.8 4.7 42.0 38 110 A S G 3 S+ 0 0 116 37,-0.4 -1,-0.3 1,-0.2 38,-0.1 0.778 97.5 60.1 -68.0 -26.7 13.7 7.0 41.2 39 111 A S G < S+ 0 0 50 -3,-1.4 2,-0.3 -24,-0.1 -1,-0.2 0.429 103.1 59.4 -83.7 -1.3 12.7 7.1 37.5 40 112 A V < - 0 0 15 -3,-1.1 2,-0.5 -4,-0.2 117,-0.2 -0.956 65.8-143.3-130.3 149.8 9.2 8.6 38.2 41 113 A T E -E 156 0B 91 115,-2.9 115,-1.5 -2,-0.3 2,-0.6 -0.938 28.8-129.0-100.9 130.3 7.7 11.6 39.9 42 114 A T E -E 155 0B 82 -2,-0.5 113,-0.2 113,-0.2 112,-0.1 -0.726 24.0-177.3 -83.6 121.1 4.5 10.8 41.8 43 115 A T S S+ 0 0 73 111,-1.3 112,-0.1 -2,-0.6 -1,-0.1 0.412 72.9 24.5-100.7 -1.4 1.7 13.2 40.6 44 116 A S S S- 0 0 39 110,-0.6 2,-0.3 1,-0.0 110,-0.1 -0.198 94.9 -90.1-128.7-135.4 -0.9 11.9 43.1 45 117 A N > - 0 0 105 -2,-0.1 4,-2.5 1,-0.0 5,-0.2 -0.900 37.2 -92.9-143.8 172.6 -0.5 10.1 46.4 46 118 A S H > S+ 0 0 88 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.824 121.3 50.7 -61.9 -34.3 -0.2 6.5 47.6 47 119 A G H > S+ 0 0 42 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.918 111.8 46.2 -70.3 -45.3 -3.9 6.1 48.2 48 120 A A H > S+ 0 0 35 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.910 115.0 48.6 -58.6 -45.9 -4.9 7.3 44.8 49 121 A L H X S+ 0 0 8 -4,-2.5 4,-2.3 1,-0.2 3,-0.3 0.972 112.5 46.7 -59.3 -53.9 -2.2 5.1 43.2 50 122 A L H X S+ 0 0 75 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.780 106.8 60.1 -64.4 -25.2 -3.3 2.0 45.1 51 123 A D H X S+ 0 0 111 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.932 107.2 44.4 -64.7 -47.4 -6.9 2.8 44.2 52 124 A E H X S+ 0 0 26 -4,-1.9 4,-3.2 -3,-0.3 -2,-0.2 0.923 109.4 57.3 -61.7 -41.2 -6.2 2.5 40.5 53 125 A V H X S+ 0 0 6 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.890 104.9 51.6 -56.5 -40.8 -4.1 -0.7 41.2 54 126 A A H X S+ 0 0 50 -4,-1.8 4,-0.7 2,-0.2 -1,-0.2 0.859 111.3 46.8 -65.8 -39.0 -7.2 -2.3 42.8 55 127 A V H >X S+ 0 0 35 -4,-1.6 3,-0.9 2,-0.2 4,-0.6 0.933 110.8 52.4 -63.8 -45.5 -9.3 -1.4 39.7 56 128 A L H >< S+ 0 0 7 -4,-3.2 3,-1.1 1,-0.3 11,-0.5 0.885 106.5 53.9 -58.9 -39.7 -6.5 -2.8 37.4 57 129 A K H 3< S+ 0 0 103 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.736 107.5 52.5 -66.3 -24.2 -6.5 -6.1 39.4 58 130 A Q H << S+ 0 0 143 -3,-0.9 2,-0.4 -4,-0.7 -1,-0.2 0.496 77.0 118.2 -91.0 -7.0 -10.2 -6.4 38.8 59 131 A L << + 0 0 5 -3,-1.1 2,-0.3 -4,-0.6 8,-0.3 -0.477 32.3 166.8 -66.7 118.7 -10.2 -6.0 35.0 60 132 A D + 0 0 116 -2,-0.4 5,-0.1 6,-0.1 6,-0.1 -0.785 17.9 130.6-137.8 90.8 -11.5 -9.2 33.5 61 133 A H > - 0 0 21 3,-0.4 3,-1.9 -2,-0.3 53,-0.0 -0.992 62.2-119.6-142.9 141.8 -12.3 -8.8 29.8 62 134 A P T 3 S+ 0 0 68 0, 0.0 81,-0.1 0, 0.0 -1,-0.1 0.749 115.2 42.5 -55.8 -25.5 -11.3 -11.1 26.9 63 135 A N T 3 S+ 0 0 10 82,-0.1 83,-2.8 47,-0.1 2,-0.4 0.195 100.9 87.9-106.4 14.7 -9.4 -8.2 25.2 64 136 A I B < S-f 146 0C 0 -3,-1.9 -3,-0.4 81,-0.2 83,-0.1 -0.955 80.4-111.5-124.7 128.3 -7.8 -6.8 28.3 65 137 A M - 0 0 14 81,-2.3 2,-0.4 -2,-0.4 -6,-0.1 -0.217 33.5-129.9 -45.4 134.2 -4.4 -7.7 29.9 66 138 A K - 0 0 48 -6,-0.1 16,-1.5 -8,-0.0 2,-0.5 -0.804 12.5-152.0 -94.5 137.4 -4.8 -9.4 33.3 67 139 A L E +D 81 0A 11 -11,-0.5 14,-0.2 -2,-0.4 3,-0.1 -0.939 14.5 178.8-107.8 122.1 -2.9 -8.2 36.2 68 140 A Y E + 0 0 88 12,-3.3 2,-0.3 -2,-0.5 13,-0.2 0.912 62.2 7.7 -89.2 -46.3 -2.1 -10.8 38.8 69 141 A E E -D 80 0A 69 11,-1.3 11,-2.9 2,-0.0 2,-0.4 -0.976 47.4-166.9-142.0 146.3 -0.0 -9.0 41.5 70 142 A F E +D 79 0A 22 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.978 28.8 149.8-129.9 121.9 1.1 -5.5 42.5 71 143 A F E -D 78 0A 69 7,-2.0 7,-3.1 -2,-0.4 2,-0.3 -0.923 18.7-167.1-144.1 173.5 3.8 -5.1 45.1 72 144 A E E -D 77 0A 83 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.975 9.4-173.6-155.8 162.6 6.6 -2.9 46.1 73 145 A D - 0 0 68 3,-2.0 5,-0.0 -2,-0.3 -2,-0.0 -0.699 57.8 -68.1-141.4-164.1 9.7 -2.3 48.2 74 146 A K S S+ 0 0 100 -2,-0.2 3,-0.0 1,-0.2 -37,-0.0 0.884 130.0 31.0 -62.8 -38.4 12.0 0.6 48.8 75 147 A R S S+ 0 0 170 1,-0.1 -38,-2.9 -38,-0.1 -37,-0.4 0.865 118.7 24.9 -88.8 -39.8 13.4 0.7 45.3 76 148 A N E -C 36 0A 15 -40,-0.2 -3,-2.0 -39,-0.1 2,-0.4 -0.841 50.8-136.3-132.3 156.9 10.6 -0.5 42.9 77 149 A Y E -CD 35 72A 21 -42,-2.3 -42,-2.2 -2,-0.3 2,-0.4 -0.890 30.9-155.8 -98.7 146.5 7.0 -1.1 42.0 78 150 A Y E -CD 34 71A 23 -7,-3.1 -7,-2.0 -2,-0.4 2,-0.5 -0.993 10.9-168.6-128.9 129.7 6.3 -4.5 40.5 79 151 A L E -CD 33 70A 10 -46,-2.5 -46,-2.4 -2,-0.4 2,-0.7 -0.980 9.7-156.8-118.6 118.0 3.4 -5.4 38.2 80 152 A V E +CD 32 69A 0 -11,-2.9 -12,-3.3 -2,-0.5 -11,-1.3 -0.872 25.7 167.1-101.8 115.5 2.9 -9.2 37.6 81 153 A M E -CD 31 67A 16 -50,-3.6 -50,-3.2 -2,-0.7 -14,-0.2 -0.764 37.7 -85.6-128.6 165.0 1.0 -9.8 34.4 82 154 A E - 0 0 33 -16,-1.5 2,-0.4 -2,-0.3 -52,-0.1 -0.393 39.2-124.1 -67.3 145.2 0.1 -12.5 31.9 83 155 A V - 0 0 21 -54,-0.4 2,-0.4 -2,-0.1 -1,-0.1 -0.811 20.8-160.4 -89.8 130.5 2.5 -13.4 29.1 84 156 A Y - 0 0 24 -2,-0.4 53,-0.2 1,-0.1 3,-0.2 -0.963 10.5-178.8-112.8 131.3 1.1 -13.3 25.5 85 157 A R + 0 0 138 51,-1.9 52,-0.2 -2,-0.4 51,-0.2 0.298 59.3 89.9-117.1 8.2 3.0 -15.2 22.9 86 158 A G S S- 0 0 4 49,-2.2 50,-0.2 1,-0.2 -1,-0.1 0.556 87.0-131.7 -81.3 -7.8 1.0 -14.5 19.7 87 159 A G - 0 0 32 48,-0.5 48,-3.2 -3,-0.2 -1,-0.2 -0.141 44.4 -31.5 80.2 177.8 3.2 -11.4 18.9 88 160 A E B >> -G 134 0C 46 46,-0.2 4,-1.2 1,-0.1 3,-0.6 -0.458 58.3-121.7 -70.1 137.6 2.1 -7.9 17.9 89 161 A L H >> S+ 0 0 2 44,-3.2 4,-2.2 41,-0.5 3,-0.7 0.869 109.7 49.5 -41.8 -54.1 -1.1 -7.7 15.9 90 162 A F H 3> S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.804 104.1 59.7 -66.3 -31.0 0.4 -5.9 12.8 91 163 A D H <4 S+ 0 0 56 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.823 110.7 43.3 -64.5 -29.8 3.3 -8.5 12.6 92 164 A E H X< S+ 0 0 65 -4,-1.2 3,-1.5 -3,-0.7 4,-0.5 0.866 109.2 55.9 -81.8 -39.8 0.6 -11.1 12.1 93 165 A I H >< S+ 0 0 0 -4,-2.2 3,-1.7 1,-0.3 -2,-0.2 0.915 101.9 58.1 -56.2 -42.6 -1.5 -9.1 9.7 94 166 A I T 3< S+ 0 0 32 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.1 0.464 95.5 64.5 -74.2 -0.1 1.5 -8.6 7.4 95 167 A L T < S+ 0 0 129 -3,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.629 85.9 97.8 -89.0 -17.6 1.9 -12.4 7.0 96 168 A R < - 0 0 66 -3,-1.7 3,-0.1 -4,-0.5 -3,-0.0 -0.254 61.6-154.9 -70.0 156.0 -1.5 -12.6 5.3 97 169 A Q S S+ 0 0 145 1,-0.2 2,-0.3 -2,-0.0 -1,-0.1 0.629 82.8 35.2 -99.7 -20.0 -2.1 -12.8 1.5 98 170 A K + 0 0 158 173,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.948 59.2 174.6-133.7 153.7 -5.6 -11.3 1.8 99 171 A F + 0 0 3 -2,-0.3 168,-3.6 163,-0.1 2,-0.3 -0.952 7.7 179.6-157.3 134.5 -7.3 -8.7 4.0 100 172 A S B > -I 266 0D 3 -2,-0.3 4,-2.0 166,-0.3 166,-0.2 -0.828 46.5 -98.1-131.4 174.1 -10.9 -7.3 3.8 101 173 A E H > S+ 0 0 0 164,-2.9 4,-2.4 -2,-0.3 5,-0.2 0.809 122.8 59.7 -63.5 -29.9 -13.1 -4.8 5.6 102 174 A V H > S+ 0 0 19 163,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.939 106.4 46.2 -58.8 -48.9 -14.6 -7.8 7.4 103 175 A D H > S+ 0 0 46 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.885 111.7 52.5 -60.1 -41.4 -11.2 -8.7 8.8 104 176 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.899 111.1 46.2 -62.9 -44.0 -10.7 -5.0 9.7 105 177 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.809 108.0 55.5 -67.9 -35.9 -14.0 -4.9 11.6 106 178 A V H X S+ 0 0 66 -4,-2.1 4,-0.9 2,-0.2 -1,-0.2 0.898 112.7 44.0 -64.9 -40.5 -13.4 -8.2 13.4 107 179 A I H >X S+ 0 0 8 -4,-1.9 4,-2.1 2,-0.2 3,-0.6 0.950 115.0 47.6 -62.1 -52.3 -10.1 -6.7 14.7 108 180 A M H 3X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.3 5,-0.2 0.815 103.5 60.7 -68.8 -30.2 -11.6 -3.3 15.6 109 181 A K H 3X S+ 0 0 109 -4,-2.4 4,-1.9 2,-0.2 -1,-0.3 0.880 108.7 45.8 -61.6 -37.1 -14.6 -4.8 17.4 110 182 A Q H <>S+ 0 0 1 -4,-2.6 5,-2.9 2,-0.2 3,-0.8 0.948 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18.7-131.2-142.6 148.9 41.4 -14.0 38.0 320 402 A D E > -J 357 0E 66 -2,-0.3 4,-2.7 37,-0.2 3,-0.4 -0.451 43.8 -88.2 -92.4 174.6 40.1 -17.4 39.1 321 403 A R H > S+ 0 0 130 35,-0.7 4,-2.2 1,-0.2 5,-0.2 0.870 126.4 48.1 -49.4 -49.3 36.5 -18.6 38.8 322 404 A K H > S+ 0 0 69 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.861 113.2 47.8 -64.1 -39.2 35.4 -17.3 42.2 323 405 A E H > S+ 0 0 51 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.915 109.4 53.5 -65.0 -45.1 37.0 -13.9 41.5 324 406 A L H X S+ 0 0 9 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.891 109.2 49.2 -56.5 -43.6 35.3 -13.7 38.0 325 407 A I H X S+ 0 0 43 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.907 108.7 52.4 -62.0 -45.2 31.9 -14.4 39.6 326 408 A E H X S+ 0 0 19 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.884 112.0 47.0 -58.5 -39.7 32.5 -11.7 42.2 327 409 A G H X S+ 0 0 0 -4,-2.3 4,-1.2 2,-0.2 -2,-0.2 0.858 110.8 50.6 -70.1 -38.3 33.3 -9.3 39.3 328 410 A Y H X S+ 0 0 45 -4,-2.2 4,-1.3 2,-0.2 3,-0.4 0.906 108.7 53.0 -64.7 -43.7 30.3 -10.4 37.4 329 411 A R H X S+ 0 0 147 -4,-2.8 4,-1.6 1,-0.2 3,-0.4 0.907 107.3 52.0 -54.6 -46.1 28.1 -9.8 40.5 330 412 A K H X S+ 0 0 86 -4,-1.7 4,-0.9 1,-0.2 -1,-0.2 0.755 103.7 57.1 -67.6 -26.7 29.5 -6.2 40.8 331 413 A L H < S+ 0 0 7 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.833 105.4 51.4 -70.5 -33.7 28.7 -5.4 37.1 332 414 A M H < S+ 0 0 103 -4,-1.3 -2,-0.2 -3,-0.4 -1,-0.2 0.903 105.0 55.7 -67.7 -41.5 25.0 -6.3 37.8 333 415 A Q H < 0 0 89 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.786 360.0 360.0 -60.4 -29.9 25.0 -3.9 40.9 334 416 A W < 0 0 152 -4,-0.9 -3,-0.1 -31,-0.0 0, 0.0 0.247 360.0 360.0 -89.6 360.0 26.2 -1.2 38.5 335 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 336 426 A S > 0 0 131 0, 0.0 4,-1.0 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 -49.5 20.3 -14.6 42.4 337 427 A S H > + 0 0 81 1,-0.2 4,-1.3 2,-0.2 -8,-0.0 0.764 360.0 65.0 -69.6 -27.7 23.8 -16.0 42.7 338 428 A Q H > S+ 0 0 87 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.849 101.9 47.4 -65.1 -38.1 22.7 -19.4 41.2 339 429 A I H > S+ 0 0 64 -3,-0.4 4,-1.3 1,-0.2 3,-0.4 0.853 107.2 56.3 -72.3 -37.3 21.9 -17.8 37.8 340 430 A E H X S+ 0 0 20 -4,-1.0 4,-1.9 1,-0.2 -1,-0.2 0.818 99.9 58.5 -66.3 -34.5 25.2 -15.8 37.5 341 431 A A H X S+ 0 0 26 -4,-1.3 4,-2.1 1,-0.2 -1,-0.2 0.802 102.7 55.4 -66.1 -30.8 27.4 -18.9 37.9 342 432 A E H X S+ 0 0 62 -4,-0.6 4,-2.8 -3,-0.4 5,-0.2 0.940 108.5 45.2 -65.7 -50.6 25.8 -20.5 34.8 343 433 A V H X S+ 0 0 39 -4,-1.3 4,-0.9 1,-0.2 -2,-0.2 0.860 115.3 48.2 -63.1 -38.9 26.6 -17.5 32.5 344 434 A D H X S+ 0 0 5 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.906 114.1 45.3 -68.4 -44.6 30.1 -17.3 33.8 345 435 A H H X S+ 0 0 41 -4,-2.1 4,-0.6 2,-0.2 3,-0.3 0.935 112.5 50.4 -63.8 -48.2 30.8 -21.0 33.5 346 436 A I H < S+ 0 0 56 -4,-2.8 4,-0.4 1,-0.3 -1,-0.2 0.739 113.2 48.3 -61.1 -24.1 29.2 -21.1 30.0 347 437 A L H X S+ 0 0 10 -4,-0.9 4,-1.2 -5,-0.2 3,-0.3 0.726 102.2 61.6 -86.6 -27.1 31.5 -18.2 29.2 348 438 A Q H X S+ 0 0 35 -4,-1.5 4,-3.3 -3,-0.3 -2,-0.2 0.542 87.7 77.1 -75.8 -8.3 34.5 -20.0 30.6 349 439 A S H < S+ 0 0 95 -4,-0.6 -1,-0.2 2,-0.2 -2,-0.2 0.956 104.5 31.8 -63.3 -53.7 34.0 -22.6 27.9 350 440 A V H 4 S+ 0 0 78 -4,-0.4 -2,-0.2 -3,-0.3 -1,-0.2 0.805 124.7 49.4 -71.4 -31.0 35.5 -20.5 25.2 351 441 A D H < 0 0 17 -4,-1.2 -2,-0.2 1,-0.1 -3,-0.2 0.899 360.0 360.0 -76.1 -45.1 37.8 -18.9 27.8 352 442 A F < 0 0 53 -4,-3.3 3,-1.4 6,-0.1 4,-0.8 0.138 360.0 360.0 51.9 360.0 39.2 -22.1 29.4 353 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 354 444 A R 0 0 128 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -56.5 41.5 -26.5 32.4 355 445 A N - 0 0 140 -3,-1.4 -3,-0.0 0, 0.0 3,-0.0 0.738 360.0-153.6-104.8 -39.5 43.9 -23.9 33.8 356 446 A G S S+ 0 0 48 -4,-0.8 -35,-0.7 -36,-0.0 2,-0.4 0.221 71.7 76.4 88.2 -12.7 41.6 -22.2 36.3 357 447 A Y E +J 320 0E 87 -37,-0.2 2,-0.2 -5,-0.1 -37,-0.2 -0.859 65.2 174.6-136.4 96.3 43.4 -18.9 36.3 358 448 A I E -J 319 0E 26 -39,-1.8 -39,-2.6 -2,-0.4 2,-0.6 -0.696 41.0 -97.8-114.3 155.3 42.7 -16.7 33.3 359 449 A E E >> -J 318 0E 99 -2,-0.2 4,-1.2 -41,-0.2 3,-1.0 -0.565 32.4-148.9 -66.3 114.2 43.5 -13.3 31.9 360 450 A Y H 3> S+ 0 0 12 -43,-0.9 4,-2.1 -2,-0.6 -1,-0.2 0.729 92.1 66.5 -63.4 -23.4 40.3 -11.3 32.7 361 451 A S H 3> S+ 0 0 63 -44,-0.5 4,-2.3 2,-0.2 -1,-0.3 0.878 100.7 50.6 -64.1 -38.6 40.7 -9.1 29.6 362 452 A E H <> S+ 0 0 96 -3,-1.0 4,-2.5 2,-0.2 5,-0.3 0.912 108.3 51.6 -62.2 -44.7 40.0 -12.2 27.5 363 453 A F H X S+ 0 0 1 -4,-1.2 4,-2.0 1,-0.2 -2,-0.2 0.891 109.3 52.7 -55.6 -42.2 36.9 -12.9 29.6 364 454 A V H X S+ 0 0 4 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.951 111.9 42.6 -59.8 -52.6 35.8 -9.4 28.9 365 455 A T H X S+ 0 0 71 -4,-2.3 4,-3.1 1,-0.2 5,-0.3 0.940 116.0 46.8 -62.7 -51.2 36.2 -9.6 25.1 366 456 A V H X S+ 0 0 36 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.850 112.6 52.8 -59.6 -36.3 34.6 -13.0 24.7 367 457 A C H < S+ 0 0 11 -4,-2.0 4,-0.5 -5,-0.3 -1,-0.2 0.886 116.7 36.4 -65.4 -41.8 31.8 -11.9 27.0 368 458 A M H X S+ 0 0 7 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.767 109.6 60.8 -88.2 -29.3 31.0 -8.8 25.0 369 459 A D H X S+ 0 0 97 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.832 103.6 53.4 -62.8 -33.9 31.7 -10.3 21.5 370 460 A K H X S+ 0 0 106 -4,-1.2 4,-1.1 -5,-0.3 -1,-0.2 0.787 107.8 51.1 -70.2 -27.6 28.9 -12.7 22.4 371 461 A Q H > S+ 0 0 78 -4,-0.5 4,-1.5 2,-0.2 -2,-0.2 0.899 113.0 44.2 -70.9 -43.6 26.7 -9.7 23.1 372 462 A L H X S+ 0 0 45 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.878 113.2 50.4 -68.8 -41.3 27.6 -8.1 19.7 373 463 A L H X S+ 0 0 53 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.804 111.0 49.9 -66.4 -31.5 27.1 -11.4 17.8 374 464 A L H < S+ 0 0 79 -4,-1.1 4,-0.5 2,-0.2 -1,-0.2 0.826 107.3 55.3 -73.4 -34.4 23.7 -11.8 19.5 375 465 A S H >X S+ 0 0 8 -4,-1.5 4,-1.7 1,-0.2 3,-0.8 0.892 104.6 52.7 -64.7 -43.3 22.8 -8.2 18.5 376 466 A R H 3X S+ 0 0 109 -4,-1.8 4,-3.1 1,-0.2 3,-0.2 0.926 103.4 56.0 -58.2 -49.2 23.4 -8.8 14.8 377 467 A E H 3X S+ 0 0 127 -4,-1.2 4,-0.7 1,-0.2 -1,-0.2 0.615 108.8 48.7 -65.6 -12.5 21.2 -11.9 14.6 378 468 A R H <> S+ 0 0 132 -3,-0.8 4,-1.1 -4,-0.5 -1,-0.2 0.803 112.5 45.9 -92.3 -37.7 18.3 -9.9 15.9 379 469 A L H X S+ 0 0 2 -4,-1.7 4,-2.1 -3,-0.2 -2,-0.2 0.869 109.3 58.0 -66.7 -40.2 18.9 -7.0 13.4 380 470 A L H X S+ 0 0 61 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.898 100.3 56.1 -55.1 -46.7 19.2 -9.6 10.7 381 471 A A H X S+ 0 0 41 -4,-0.7 4,-1.6 1,-0.2 -1,-0.2 0.893 111.2 43.5 -55.0 -43.2 15.7 -11.0 11.4 382 472 A A H X S+ 0 0 16 -4,-1.1 4,-1.5 2,-0.2 -1,-0.2 0.841 110.8 55.1 -71.1 -35.7 14.2 -7.6 10.9 383 473 A F H X S+ 0 0 8 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.892 107.5 50.8 -62.9 -40.5 16.4 -7.0 7.8 384 474 A Q H < S+ 0 0 113 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.888 109.6 48.4 -67.2 -40.7 15.1 -10.2 6.2 385 475 A Q H < S+ 0 0 130 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.790 114.4 48.7 -67.9 -28.4 11.4 -9.3 6.8 386 476 A F H < S+ 0 0 22 -4,-1.5 2,-2.7 1,-0.2 3,-0.3 0.815 88.8 85.2 -78.2 -33.1 12.2 -5.9 5.3 387 477 A D < + 0 0 43 -4,-1.9 -1,-0.2 1,-0.2 -4,-0.1 -0.348 47.3 151.5 -74.9 66.4 14.0 -7.3 2.2 388 478 A S + 0 0 79 -2,-2.7 -1,-0.2 -3,-0.1 2,-0.1 0.834 60.4 61.7 -70.6 -34.2 10.8 -7.8 0.2 389 479 A D S S- 0 0 75 -3,-0.3 3,-0.5 4,-0.1 4,-0.1 -0.412 100.9-111.4 -79.6 169.2 12.6 -7.4 -3.1 390 480 A G S S+ 0 0 87 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.1 0.374 91.5 98.8 -87.7 11.6 15.3 -10.0 -3.8 391 481 A S - 0 0 56 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.804 69.6-148.0 -71.1 -37.1 18.2 -7.5 -3.5 392 482 A G + 0 0 25 -3,-0.5 21,-0.7 1,-0.3 2,-0.3 0.790 66.2 107.8 66.4 26.7 19.4 -8.1 0.1 393 483 A K E -K 412 0F 12 19,-0.2 2,-0.4 20,-0.1 -1,-0.3 -0.934 63.8-140.3-134.1 153.4 20.2 -4.4 0.0 394 484 A I E -K 411 0F 1 17,-3.4 17,-1.6 -2,-0.3 2,-0.1 -0.977 24.4-135.0-115.5 130.1 18.9 -1.2 1.6 395 485 A T E > -K 410 0F 40 -2,-0.4 4,-2.5 15,-0.2 15,-0.2 -0.311 23.3-109.6 -79.8 164.8 18.8 2.0 -0.5 396 486 A N H > S+ 0 0 97 13,-1.3 4,-0.8 2,-0.2 14,-0.1 0.782 120.2 51.1 -62.2 -30.9 19.9 5.5 0.6 397 487 A E H > S+ 0 0 141 12,-0.2 4,-2.0 2,-0.2 3,-0.4 0.947 112.1 43.6 -72.0 -52.6 16.3 6.6 0.6 398 488 A E H > S+ 0 0 57 1,-0.2 4,-1.2 2,-0.2 -2,-0.2 0.869 114.6 52.3 -56.4 -38.9 15.1 3.7 2.7 399 489 A L H X S+ 0 0 15 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.741 106.1 54.7 -70.2 -25.4 18.1 4.3 4.9 400 490 A G H X S+ 0 0 30 -4,-0.8 4,-2.0 -3,-0.4 -2,-0.2 0.866 105.4 50.8 -73.0 -41.0 17.1 8.0 5.1 401 491 A R H < S+ 0 0 126 -4,-2.0 4,-0.4 2,-0.2 -2,-0.2 0.806 113.7 49.2 -61.2 -31.8 13.6 7.0 6.4 402 492 A L H >< S+ 0 0 7 -4,-1.2 3,-0.6 -5,-0.2 -2,-0.2 0.954 117.7 34.3 -75.3 -55.7 15.5 4.9 9.0 403 493 A F H >X S+ 0 0 47 -4,-2.3 4,-2.1 1,-0.2 3,-0.7 0.728 112.6 62.7 -73.9 -23.4 18.0 7.4 10.3 404 494 A G T 3< S+ 0 0 31 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.616 111.6 37.3 -76.8 -16.1 15.5 10.3 9.9 405 495 A V T <4 S+ 0 0 52 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.2 0.182 120.9 51.3-111.0 12.1 13.3 8.6 12.4 406 496 A T T <4 0 0 25 -3,-0.7 -2,-0.2 1,-0.3 -3,-0.2 0.809 360.0 360.0-114.0 -55.9 16.2 7.4 14.5 407 497 A E < 0 0 126 -4,-2.1 -1,-0.3 -5,-0.0 -2,-0.0 -0.984 360.0 360.0-145.0 360.0 18.7 10.3 15.3 408 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 409 516 A G 0 0 94 0, 0.0 -13,-1.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 15.7 23.5 4.3 -3.9 410 517 A E E -K 395 0F 113 -15,-0.2 2,-0.3 -14,-0.1 -15,-0.2 -0.978 360.0-160.1-151.0 155.9 22.9 1.0 -2.2 411 518 A V E -K 394 0F 35 -17,-1.6 -17,-3.4 -2,-0.3 2,-0.1 -0.998 10.4-142.0-146.0 133.0 24.2 -1.0 0.8 412 519 A D E > -K 393 0F 88 -2,-0.3 4,-2.4 -19,-0.3 -19,-0.2 -0.262 40.7 -92.2 -84.3 177.9 24.1 -4.7 1.9 413 520 A F H > S+ 0 0 26 -21,-0.7 4,-2.4 1,-0.2 5,-0.2 0.886 124.6 52.2 -59.6 -43.1 23.6 -6.0 5.4 414 521 A E H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.921 113.5 43.1 -59.8 -47.2 27.4 -6.2 6.1 415 522 A E H > S+ 0 0 29 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.858 111.3 57.2 -66.0 -36.2 27.9 -2.6 5.1 416 523 A F H X S+ 0 0 0 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.913 107.0 46.7 -60.6 -47.5 24.7 -1.6 7.0 417 524 A V H X S+ 0 0 6 -4,-2.4 4,-2.5 1,-0.2 3,-0.4 0.909 113.1 49.7 -60.9 -45.1 26.1 -3.1 10.3 418 525 A E H X S+ 0 0 123 -4,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.826 106.6 56.4 -63.3 -34.4 29.4 -1.3 9.8 419 526 A M H < S+ 0 0 92 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.815 113.7 39.8 -66.7 -32.1 27.6 2.0 9.1 420 527 A M H X S+ 0 0 0 -4,-1.3 4,-1.0 -3,-0.4 -2,-0.2 0.827 112.5 52.5 -87.2 -36.8 25.9 1.7 12.5 421 528 A Q H < S+ 0 0 47 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.795 111.7 47.4 -70.5 -29.9 28.8 0.4 14.6 422 529 A K T >X S+ 0 0 125 -4,-1.5 4,-2.2 -5,-0.2 3,-0.6 0.705 105.4 59.5 -82.5 -22.4 31.0 3.3 13.4 423 530 A I T 34 S+ 0 0 56 -4,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.772 99.3 58.0 -71.7 -28.2 28.2 5.8 14.1 424 531 A C T 3< S+ 0 0 32 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.518 111.5 43.2 -75.5 -8.1 28.4 4.6 17.7 425 532 A D T <4 0 0 118 -3,-0.6 -2,-0.2 -5,-0.1 -1,-0.2 0.769 360.0 360.0-100.7 -41.7 32.1 5.7 17.5 426 533 A V < 0 0 126 -4,-2.2 -3,-0.1 0, 0.0 -2,-0.1 0.997 360.0 360.0 -64.7 360.0 31.7 9.0 15.7