==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CELL CYCLE 28-AUG-12 4B8L . COMPND 2 MOLECULE: AURORA KINASE B-A; . SOURCE 2 ORGANISM_SCIENTIFIC: XENOPUS LAEVIS; . AUTHOR F.SESSA,F.VILLA . 291 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15264.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 194 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 26 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 30.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 2 0 1 1 2 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 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 . 1 0 1 1 0 2 1 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 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 87 A K 0 0 141 0, 0.0 2,-0.1 0, 0.0 73,-0.1 0.000 360.0 360.0 360.0 154.2 16.5 37.0 25.0 2 88 A F - 0 0 29 71,-0.3 73,-0.4 2,-0.0 2,-0.3 -0.436 360.0-173.8 -90.9 158.2 17.1 34.0 27.2 3 89 A T > - 0 0 72 -2,-0.1 3,-1.2 71,-0.1 4,-0.1 -0.846 44.6 -99.0-133.3 176.2 19.6 33.2 29.9 4 90 A I G > S+ 0 0 61 -2,-0.3 3,-1.3 1,-0.2 5,-0.1 0.736 118.7 67.3 -68.8 -20.8 20.4 30.1 32.0 5 91 A D G 3 S+ 0 0 117 1,-0.3 -1,-0.2 3,-0.1 22,-0.1 0.673 86.0 68.8 -73.6 -16.2 18.4 31.6 34.8 6 92 A D G < S+ 0 0 50 -3,-1.2 21,-2.4 20,-0.1 22,-0.4 0.571 98.6 65.9 -75.4 -7.8 15.2 31.3 32.8 7 93 A F E < S-A 26 0A 7 -3,-1.3 2,-0.7 19,-0.3 19,-0.3 -0.849 71.9-137.5-123.8 149.7 15.5 27.5 33.2 8 94 A D E -A 25 0A 55 17,-1.9 17,-0.8 -2,-0.3 2,-0.5 -0.916 23.8-144.6-102.6 107.5 15.3 24.9 35.9 9 95 A I E +A 24 0A 73 -2,-0.7 15,-0.2 15,-0.2 248,-0.1 -0.617 25.5 171.1 -73.1 118.8 18.1 22.3 35.4 10 96 A G E - 0 0 6 13,-3.1 -1,-0.2 -2,-0.5 14,-0.2 0.886 55.7 -41.9 -94.7 -51.9 16.7 19.0 36.4 11 97 A R E -A 23 0A 88 12,-1.0 12,-4.4 242,-0.1 -1,-0.3 -0.959 59.8 -88.3-173.3 161.4 19.4 16.5 35.3 12 98 A P E -A 22 0A 77 0, 0.0 10,-0.3 0, 0.0 3,-0.1 -0.282 17.7-163.4 -76.9 165.0 21.8 15.6 32.5 13 99 A L E - 0 0 79 8,-3.0 9,-0.2 1,-0.3 2,-0.1 0.434 60.9 -60.9-125.8 -9.4 21.0 13.4 29.5 14 100 A G E -A 21 0A 37 7,-0.8 7,-1.3 2,-0.0 -1,-0.3 -0.348 51.6 -85.6 135.4 147.7 24.5 12.6 28.2 15 101 A K E -A 20 0A 175 5,-0.2 2,-0.2 -2,-0.1 5,-0.2 -0.199 39.7-178.3 -74.2 165.3 27.7 14.1 26.9 16 102 A G - 0 0 49 3,-0.6 -1,-0.1 -2,-0.0 4,-0.0 -0.746 46.5 -68.7-145.6-165.9 28.5 14.9 23.2 17 103 A K S S+ 0 0 149 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.846 127.8 15.6 -61.6 -35.9 31.2 16.3 20.9 18 104 A F S S- 0 0 31 1,-0.3 21,-1.5 24,-0.0 2,-0.3 0.452 126.2 -33.9-125.9 -4.4 31.0 19.9 22.3 19 105 A G S S- 0 0 8 19,-0.2 -3,-0.6 -5,-0.0 -1,-0.3 -0.975 70.0 -55.7 167.6-176.7 29.2 19.7 25.6 20 106 A N E -A 15 0A 47 17,-0.3 17,-2.8 -2,-0.3 2,-0.5 -0.578 32.8-139.6 -92.3 149.1 26.5 18.3 27.9 21 107 A V E -AB 14 36A 32 -7,-1.3 -8,-3.0 15,-0.2 -7,-0.8 -0.925 24.5-165.1-105.1 124.7 22.8 18.0 27.2 22 108 A Y E -AB 12 35A 75 13,-3.0 13,-3.1 -2,-0.5 2,-0.6 -0.863 25.8-119.6-114.5 145.4 20.6 18.8 30.3 23 109 A L E +AB 11 34A 2 -12,-4.4 -13,-3.1 -2,-0.4 -12,-1.0 -0.725 49.4 178.1 -74.9 119.0 16.9 18.1 31.0 24 110 A A E -AB 9 33A 0 9,-2.6 9,-2.5 -2,-0.6 2,-0.3 -0.830 29.0-158.1-127.8 161.7 15.6 21.6 31.6 25 111 A R E -AB 8 32A 51 -17,-0.8 -17,-1.9 -2,-0.3 7,-0.2 -0.860 20.3-136.6-143.2 106.7 12.3 23.4 32.3 26 112 A E E >> -AB 7 31A 2 5,-1.6 4,-1.5 -2,-0.3 5,-1.1 -0.437 18.2-139.2 -60.5 129.2 11.8 27.1 31.4 27 113 A K T 45S+ 0 0 99 -21,-2.4 -1,-0.1 3,-0.2 -20,-0.1 0.746 90.0 67.6 -69.9 -27.2 10.1 28.6 34.5 28 114 A Q T 45S+ 0 0 149 -22,-0.4 -1,-0.2 1,-0.2 -21,-0.1 0.964 122.9 12.0 -59.3 -58.7 7.6 30.8 32.6 29 115 A N T 45S- 0 0 50 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.581 97.4-124.4 -90.9 -11.7 5.5 28.0 31.1 30 116 A K T <5 + 0 0 136 -4,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.871 56.9 166.4 59.4 40.0 7.0 25.3 33.3 31 117 A F E < -B 26 0A 14 -5,-1.1 -5,-1.6 1,-0.0 -1,-0.2 -0.756 32.1-132.2 -96.3 126.6 7.7 23.8 29.9 32 118 A I E +B 25 0A 2 -2,-0.5 54,-0.4 -7,-0.2 2,-0.3 -0.519 39.7 139.6 -81.2 142.6 10.1 20.9 29.6 33 119 A M E -B 24 0A 0 -9,-2.5 -9,-2.6 -2,-0.2 2,-0.5 -0.905 48.6 -90.8-159.2-174.6 12.9 20.8 27.0 34 120 A A E -BC 23 84A 7 50,-3.2 50,-3.0 -2,-0.3 2,-0.7 -0.962 26.4-151.3-116.2 126.4 16.5 19.8 26.4 35 121 A L E -BC 22 83A 0 -13,-3.1 -13,-3.0 -2,-0.5 2,-0.7 -0.853 5.8-161.5 -96.5 110.0 19.4 22.2 26.9 36 122 A K E -BC 21 82A 50 46,-2.4 46,-3.2 -2,-0.7 2,-0.7 -0.826 10.6-159.4 -89.1 115.6 22.4 21.5 24.7 37 123 A V E - C 0 81A 13 -17,-2.8 -17,-0.3 -2,-0.7 2,-0.3 -0.859 10.0-173.6-104.2 110.1 25.3 23.3 26.3 38 124 A L E - C 0 80A 2 42,-2.9 42,-1.6 -2,-0.7 2,-0.5 -0.729 19.3-130.9-102.9 151.2 28.2 24.0 23.9 39 125 A F E > - C 0 79A 69 -21,-1.5 4,-2.4 -2,-0.3 40,-0.2 -0.899 3.0-152.5-105.9 124.2 31.6 25.4 24.8 40 126 A K H > S+ 0 0 23 38,-2.1 4,-2.3 -2,-0.5 5,-0.3 0.876 92.5 62.9 -58.1 -42.1 33.0 28.3 22.7 41 127 A S H > S+ 0 0 81 37,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.936 112.7 32.6 -48.9 -58.8 36.6 27.3 23.5 42 128 A Q H > S+ 0 0 73 2,-0.2 4,-0.6 1,-0.2 6,-0.3 0.877 112.2 62.6 -70.1 -39.1 36.4 23.9 21.8 43 129 A L H <>S+ 0 0 0 -4,-2.4 5,-0.6 1,-0.2 6,-0.4 0.878 114.2 37.0 -50.6 -38.8 34.0 25.1 19.2 44 130 A E H ><5S+ 0 0 117 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.905 108.9 60.9 -79.8 -45.0 36.8 27.4 18.1 45 131 A K H 3<5S+ 0 0 161 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.432 112.8 40.5 -68.6 4.2 39.7 25.1 18.7 46 132 A E T 3<5S- 0 0 127 -4,-0.6 -1,-0.3 -3,-0.3 -2,-0.2 0.274 103.8-123.7-133.9 8.3 38.2 22.6 16.2 47 133 A G T X 5S+ 0 0 46 -3,-1.9 3,-1.1 1,-0.2 4,-0.3 0.494 72.8 129.1 65.2 3.2 37.0 25.0 13.5 48 134 A V T 3>< + 0 0 22 -5,-0.6 4,-1.6 -6,-0.3 -1,-0.2 0.290 40.9 102.1 -73.3 14.5 33.5 23.6 13.8 49 135 A E H 3> S+ 0 0 49 -6,-0.4 4,-1.1 1,-0.2 -1,-0.3 0.839 73.4 56.5 -66.0 -35.3 32.4 27.2 14.1 50 136 A H H <> S+ 0 0 118 -3,-1.1 4,-1.0 2,-0.2 3,-0.2 0.918 106.9 46.4 -64.2 -48.2 31.2 27.3 10.5 51 137 A Q H >> S+ 0 0 104 -4,-0.3 4,-2.5 1,-0.2 3,-1.1 0.929 104.9 59.2 -62.4 -48.8 28.7 24.4 10.8 52 138 A L H 3X S+ 0 0 12 -4,-1.6 4,-0.8 1,-0.3 -1,-0.2 0.842 101.5 57.9 -50.1 -37.3 27.1 25.6 14.0 53 139 A R H 3X S+ 0 0 102 -4,-1.1 4,-1.5 -3,-0.2 -1,-0.3 0.883 110.9 41.7 -58.5 -40.9 26.2 28.8 12.2 54 140 A R H < S+ 0 0 106 -4,-1.5 3,-0.7 1,-0.2 4,-0.3 0.869 109.6 56.7 -59.7 -36.9 19.8 29.1 10.6 58 144 A I H >X S+ 0 0 22 -4,-2.6 4,-2.9 1,-0.2 3,-2.1 0.962 106.9 45.2 -56.9 -56.3 18.3 25.9 9.4 59 145 A Q T 3< S+ 0 0 11 -4,-0.9 11,-0.3 1,-0.3 -1,-0.2 0.390 100.8 68.7 -77.5 5.3 16.1 25.4 12.5 60 146 A S T <4 S+ 0 0 16 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.521 118.5 23.7 -86.2 -11.1 15.1 29.0 12.3 61 147 A H T <4 S+ 0 0 133 -3,-2.1 2,-0.5 -4,-0.3 -2,-0.2 0.658 105.1 87.3-121.8 -35.1 13.3 27.8 9.2 62 148 A L < + 0 0 5 -4,-2.9 2,-0.4 -5,-0.1 -1,-0.1 -0.623 42.1 165.7 -83.7 122.1 12.7 24.1 9.6 63 149 A R + 0 0 97 -2,-0.5 5,-0.1 6,-0.1 6,-0.0 -0.940 14.5 141.6-135.7 111.3 9.5 22.9 11.4 64 150 A H > - 0 0 24 3,-0.4 3,-2.4 -2,-0.4 -2,-0.0 -0.977 54.1-128.0-153.9 135.3 8.5 19.3 11.1 65 151 A P T 3 S+ 0 0 93 0, 0.0 4,-0.1 0, 0.0 -1,-0.0 0.635 114.1 46.7 -58.2 -15.0 7.0 16.8 13.5 66 152 A N T 3 S+ 0 0 6 79,-0.1 80,-2.5 2,-0.1 2,-0.4 0.244 98.9 78.3-113.9 9.0 9.8 14.4 12.6 67 153 A I B < S-e 146 0B 3 -3,-2.4 -3,-0.4 78,-0.3 80,-0.2 -0.983 92.0-107.9-116.7 129.5 12.7 16.8 12.8 68 154 A L - 0 0 10 78,-2.4 2,-0.4 -2,-0.4 -2,-0.1 -0.326 40.4-128.4 -57.8 131.7 14.0 17.7 16.3 69 155 A R - 0 0 24 -4,-0.1 16,-3.6 17,-0.1 2,-0.8 -0.670 14.0-156.2 -93.3 132.3 12.9 21.2 17.1 70 156 A M E -D 84 0A 9 -2,-0.4 14,-0.3 -11,-0.3 3,-0.1 -0.899 8.0-172.6-102.8 104.9 15.2 24.0 18.2 71 157 A Y E - 0 0 18 12,-1.5 2,-0.3 -2,-0.8 -1,-0.2 0.882 59.3 -58.8 -63.6 -40.8 13.0 26.5 20.1 72 158 A N E -D 83 0A 6 11,-1.1 11,-2.3 -3,-0.1 2,-0.3 -0.903 50.0-131.5-174.9-156.7 15.7 29.0 20.5 73 159 A Y E -D 82 0A 8 -2,-0.3 -71,-0.3 9,-0.2 2,-0.2 -0.952 12.4-177.0-175.5 155.6 19.2 29.7 21.8 74 160 A F E -D 81 0A 3 7,-1.8 7,-2.9 -2,-0.3 2,-0.2 -0.805 13.0-140.7-147.5-170.4 21.4 32.0 23.9 75 161 A H - 0 0 38 -73,-0.4 5,-0.2 5,-0.3 -2,-0.0 -0.781 8.5-172.2-168.9 118.2 25.0 32.5 25.0 76 162 A D - 0 0 58 3,-0.4 5,-0.0 -2,-0.2 -73,-0.0 0.042 60.1 -67.5 -86.0-157.7 26.9 33.7 28.1 77 163 A R S S+ 0 0 196 1,-0.2 -37,-0.0 216,-0.0 3,-0.0 0.919 130.8 22.3 -59.9 -45.2 30.7 34.3 28.3 78 164 A K S S+ 0 0 113 -38,-0.1 -38,-2.1 -39,-0.1 -37,-0.4 0.654 117.5 43.5-104.6 -19.3 31.6 30.6 27.9 79 165 A R E -C 39 0A 85 -40,-0.2 2,-0.4 -39,-0.1 -3,-0.4 -0.813 54.0-139.1-130.1 163.8 28.8 28.8 26.2 80 166 A I E -C 38 0A 0 -42,-1.6 -42,-2.9 -2,-0.3 2,-0.6 -0.992 29.1-151.2-111.9 130.7 26.1 28.6 23.5 81 167 A Y E -CD 37 74A 9 -7,-2.9 -7,-1.8 -2,-0.4 2,-0.6 -0.920 4.0-156.9-108.1 120.3 22.9 27.2 24.9 82 168 A L E -CD 36 73A 14 -46,-3.2 -46,-2.4 -2,-0.6 2,-1.0 -0.845 8.0-148.0 -98.0 119.7 20.6 25.4 22.4 83 169 A M E +CD 35 72A 0 -11,-2.3 -12,-1.5 -2,-0.6 -11,-1.1 -0.753 32.0 178.5 -84.9 102.1 17.0 25.2 23.4 84 170 A L E -CD 34 70A 22 -50,-3.0 -50,-3.2 -2,-1.0 -14,-0.2 -0.813 35.3-100.0-113.2 147.4 16.0 21.8 21.9 85 171 A E - 0 0 35 -16,-3.6 2,-0.4 -2,-0.3 -52,-0.1 -0.374 46.6-112.0 -57.9 134.3 12.8 19.8 21.8 86 172 A F - 0 0 33 -54,-0.4 -1,-0.1 -2,-0.1 -17,-0.1 -0.589 20.8-152.7 -75.8 127.4 12.9 17.1 24.4 87 173 A A > - 0 0 12 -2,-0.4 3,-1.6 1,-0.2 52,-0.2 -0.856 9.2-167.3-101.1 99.1 13.0 13.5 23.0 88 174 A P T 3 S+ 0 0 44 0, 0.0 51,-0.2 0, 0.0 -1,-0.2 0.759 80.6 52.8 -62.8 -31.6 11.4 11.4 25.7 89 175 A R T 3 S- 0 0 138 49,-1.9 50,-0.1 1,-0.3 51,-0.0 0.072 102.2-133.7 -98.3 25.3 12.5 8.0 24.4 90 176 A G < - 0 0 36 -3,-1.6 48,-1.9 48,-0.2 -1,-0.3 -0.082 49.5 -24.8 61.2-158.1 16.2 8.8 24.1 91 177 A E B > -F 137 0B 54 46,-0.2 4,-0.7 1,-0.1 46,-0.3 -0.558 48.6-132.2 -95.5 158.1 18.2 8.0 21.0 92 178 A L H > S+ 0 0 0 44,-3.1 4,-2.3 41,-0.5 3,-0.4 0.818 97.5 67.6 -78.9 -34.5 17.5 5.3 18.5 93 179 A Y H > S+ 0 0 79 40,-0.7 4,-1.8 43,-0.4 -1,-0.2 0.875 101.6 49.4 -54.9 -40.1 21.0 3.8 18.3 94 180 A K H > S+ 0 0 142 2,-0.2 4,-2.8 -3,-0.2 -1,-0.2 0.809 108.1 53.3 -71.1 -30.4 20.7 2.5 21.9 95 181 A E H X S+ 0 0 37 -4,-0.7 4,-2.5 -3,-0.4 -2,-0.2 0.883 110.1 48.3 -67.7 -39.3 17.3 1.0 21.1 96 182 A L H X S+ 0 0 7 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.825 111.1 50.9 -69.1 -33.9 19.0 -0.8 18.2 97 183 A Q H < S+ 0 0 134 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.943 113.1 46.0 -66.3 -49.0 21.7 -1.9 20.6 98 184 A K H < S+ 0 0 155 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.991 122.2 33.0 -52.1 -70.6 19.2 -3.2 23.1 99 185 A H H < S- 0 0 94 -4,-2.5 2,-2.3 1,-0.2 -1,-0.2 0.554 94.0-140.5 -70.4 -7.9 16.9 -5.1 20.6 100 186 A G S < S+ 0 0 40 -4,-0.9 2,-0.3 -5,-0.2 -1,-0.2 -0.221 80.0 4.1 74.1 -50.4 19.9 -6.0 18.4 101 187 A R S S- 0 0 117 -2,-2.3 2,-0.2 -6,-0.1 81,-0.2 -0.976 79.0-114.3-156.8 160.7 17.5 -5.3 15.5 102 188 A F - 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0 0 60 -2,-0.3 3,-1.6 0, 0.0 4,-0.2 -0.425 54.5 -64.3-115.6-165.9 23.1 16.0 -4.9 167 268 A E T > S+ 0 0 79 1,-0.3 3,-1.5 -2,-0.2 4,-0.4 0.656 115.3 83.7 -53.7 -18.6 20.1 15.4 -2.6 168 269 A K T 3> + 0 0 44 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.540 67.7 78.0 -74.4 -5.6 20.2 11.7 -3.6 169 270 A V H <> S+ 0 0 0 -3,-1.6 4,-2.9 1,-0.2 -1,-0.3 0.843 90.7 57.4 -66.3 -31.3 22.9 10.8 -1.1 170 271 A D H <> S+ 0 0 0 -3,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.802 102.3 53.9 -69.4 -29.8 20.1 10.8 1.4 171 272 A L H > S+ 0 0 6 -4,-0.4 4,-1.5 2,-0.2 -1,-0.2 0.921 110.7 46.0 -68.4 -46.1 18.2 8.2 -0.6 172 273 A W H >X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 3,-0.7 0.976 113.1 49.2 -55.7 -57.4 21.3 6.0 -0.5 173 274 A C H 3X S+ 0 0 0 -4,-2.9 4,-3.1 1,-0.3 -2,-0.2 0.868 105.0 58.9 -52.4 -41.9 21.8 6.6 3.2 174 275 A A H 3X S+ 0 0 5 -4,-2.1 4,-2.7 1,-0.2 -1,-0.3 0.889 106.6 48.2 -55.1 -42.6 18.1 5.8 3.8 175 276 A G H - 0 0 14 0, 0.0 3,-1.3 0, 0.0 -9,-0.1 -0.466 38.2-114.2 -68.4 148.5 25.4 -2.0 8.1 187 288 A P T 3 S+ 0 0 2 0, 0.0 19,-0.4 0, 0.0 -10,-0.0 0.645 108.8 39.6 -63.0 -22.5 25.2 -3.6 4.6 188 289 A F T 3 S+ 0 0 0 -35,-0.2 11,-0.2 17,-0.1 12,-0.2 -0.052 77.9 157.5-123.2 32.6 28.8 -3.2 3.6 189 290 A D < + 0 0 77 -3,-1.3 -4,-0.0 10,-0.1 0, 0.0 -0.309 11.6 162.6 -59.6 133.6 30.7 -3.9 6.9 190 291 A S - 0 0 25 -2,-0.0 -37,-0.1 9,-0.0 -2,-0.1 -0.947 49.4-118.4-147.0 165.5 34.3 -5.0 6.5 191 292 A P S S+ 0 0 137 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.256 99.1 47.7 -90.2 11.6 37.5 -5.3 8.6 192 293 A S S > S- 0 0 53 1,-0.1 4,-2.2 0, 0.0 3,-0.3 -0.977 75.2-132.9-150.6 140.8 39.3 -2.8 6.4 193 294 A H H > S+ 0 0 137 -2,-0.3 4,-1.9 1,-0.2 -1,-0.1 0.791 110.2 55.2 -60.7 -26.4 38.5 0.7 5.0 194 295 A T H > S+ 0 0 83 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.899 106.5 48.4 -72.4 -41.6 39.7 -0.5 1.6 195 296 A E H > S+ 0 0 75 -3,-0.3 4,-1.5 2,-0.2 -2,-0.2 0.900 111.9 49.5 -66.5 -41.5 37.4 -3.5 1.5 196 297 A T H X S+ 0 0 2 -4,-2.2 4,-2.6 2,-0.2 3,-0.4 0.939 108.8 53.9 -59.6 -47.6 34.4 -1.4 2.5 197 298 A H H X S+ 0 0 82 -4,-1.9 4,-1.6 1,-0.3 -2,-0.2 0.910 110.4 46.3 -51.6 -47.5 35.4 1.1 -0.2 198 299 A R H X S+ 0 0 98 -4,-2.2 4,-0.8 1,-0.2 -1,-0.3 0.756 112.9 51.4 -68.7 -25.7 35.3 -1.8 -2.8 199 300 A R H <>S+ 0 0 28 -4,-1.5 5,-2.5 -3,-0.4 -2,-0.2 0.867 107.3 50.3 -80.8 -38.8 32.0 -3.0 -1.4 200 301 A I H ><5S+ 0 0 0 -4,-2.6 3,-1.5 3,-0.2 -2,-0.2 0.963 112.0 46.1 -61.2 -53.5 30.1 0.3 -1.6 201 302 A V H 3<5S+ 0 0 22 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.742 116.5 44.2 -69.1 -25.5 31.0 1.1 -5.2 202 303 A N T 3<5S- 0 0 99 -4,-0.8 -1,-0.3 -5,-0.2 3,-0.3 0.381 105.8-130.6 -93.3 2.5 30.2 -2.4 -6.4 203 304 A V T < 5 - 0 0 33 -3,-1.5 2,-2.2 1,-0.2 -3,-0.2 0.925 27.6-165.6 43.2 54.1 27.0 -2.4 -4.3 204 305 A D < - 0 0 34 -5,-2.5 2,-0.7 -6,-0.1 -1,-0.2 -0.453 11.4-175.3 -69.3 79.3 28.0 -5.8 -3.0 205 306 A L + 0 0 41 -2,-2.2 2,-0.6 -3,-0.3 -17,-0.1 -0.716 12.6 177.8 -93.0 112.6 24.6 -6.5 -1.5 206 307 A K - 0 0 138 -2,-0.7 -2,-0.0 -19,-0.4 -1,-0.0 -0.890 12.7-159.7-116.2 100.8 24.3 -9.7 0.5 207 308 A F - 0 0 53 -2,-0.6 -2,-0.0 1,-0.1 9,-0.0 -0.703 16.4-126.6 -88.1 120.4 20.9 -10.2 2.0 208 309 A P > - 0 0 27 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 -0.084 25.5-107.3 -56.6 159.9 20.5 -12.6 5.0 209 310 A P T 3 S+ 0 0 128 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.774 112.7 59.2 -61.8 -33.7 18.0 -15.5 4.9 210 311 A F T 3 S+ 0 0 97 2,-0.1 2,-0.2 -27,-0.0 -3,-0.0 0.603 79.8 109.0 -78.2 -11.2 15.6 -14.0 7.4 211 312 A L S < S- 0 0 12 -3,-1.1 2,-0.1 1,-0.1 -4,-0.0 -0.475 71.2-121.1 -74.6 131.4 14.9 -10.8 5.4 212 313 A S > - 0 0 39 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.412 15.3-126.2 -66.3 141.8 11.5 -10.5 3.8 213 314 A D H > S+ 0 0 127 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.817 110.5 61.6 -57.3 -32.0 11.4 -10.1 -0.0 214 315 A G H > S+ 0 0 26 2,-0.2 4,-1.6 1,-0.2 27,-0.3 0.958 109.6 38.1 -58.3 -53.0 9.4 -6.9 0.5 215 316 A S H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.935 110.9 59.0 -65.8 -48.7 12.1 -5.2 2.5 216 317 A K H X S+ 0 0 48 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.886 106.3 51.5 -45.8 -44.1 14.9 -6.6 0.3 217 318 A D H X S+ 0 0 60 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.950 108.6 46.9 -62.0 -55.1 13.3 -4.9 -2.7 218 319 A L H X S+ 0 0 0 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.924 115.2 48.0 -52.6 -48.7 12.9 -1.4 -1.1 219 320 A I H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.912 110.5 51.7 -58.7 -44.9 16.6 -1.6 0.1 220 321 A S H < S+ 0 0 49 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.871 110.8 47.1 -62.6 -39.5 17.7 -2.7 -3.4 221 322 A K H < S+ 0 0 73 -4,-2.4 10,-1.1 1,-0.2 3,-0.3 0.840 115.0 46.4 -72.5 -33.4 16.0 0.1 -5.2 222 323 A L H < S+ 0 0 0 -4,-2.0 2,-1.3 -5,-0.2 -2,-0.2 0.868 106.8 59.7 -74.0 -38.6 17.3 2.7 -2.7 223 324 A L S < S+ 0 0 3 -4,-2.7 2,-0.4 -5,-0.2 -1,-0.2 -0.488 74.6 138.7 -94.0 64.7 20.9 1.3 -2.8 224 325 A R - 0 0 76 -2,-1.3 6,-0.2 -3,-0.3 5,-0.1 -0.881 54.3-131.3-109.1 143.4 21.6 1.8 -6.5 225 326 A Y S S+ 0 0 86 -2,-0.4 -67,-0.3 4,-0.1 -1,-0.1 0.968 92.1 65.7 -53.7 -67.8 24.9 3.0 -7.9 226 327 A H S >> S- 0 0 94 1,-0.1 3,-1.9 2,-0.1 4,-0.6 -0.461 80.4-144.4 -62.9 114.7 23.7 5.7 -10.3 227 328 A P G >4 S+ 0 0 25 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.879 93.7 60.0 -49.5 -51.1 22.1 8.4 -8.1 228 329 A P G 34 S+ 0 0 81 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.515 102.7 56.6 -61.2 -2.9 19.2 9.3 -10.5 229 330 A Q G <4 S+ 0 0 108 -3,-1.9 -4,-0.1 -5,-0.1 -3,-0.1 0.648 77.6 110.4 -99.5 -20.4 18.0 5.7 -10.3 230 331 A R S << S- 0 0 5 -3,-2.0 -8,-0.2 -4,-0.6 -9,-0.1 -0.347 86.5 -95.1 -59.2 131.3 17.6 5.6 -6.5 231 332 A L - 0 0 30 -10,-1.1 -1,-0.1 -13,-0.2 -2,-0.1 -0.239 43.9-119.0 -52.3 123.3 13.9 5.4 -5.6 232 333 A P > - 0 0 79 0, 0.0 4,-1.1 0, 0.0 3,-0.4 -0.154 26.0-104.4 -60.1 160.5 12.6 8.9 -4.8 233 334 A L H >> S+ 0 0 11 1,-0.2 4,-1.9 2,-0.2 3,-0.6 0.870 122.1 57.2 -55.8 -40.4 11.2 9.6 -1.3 234 335 A K H 3> S+ 0 0 128 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.905 103.9 52.4 -55.9 -44.9 7.7 9.5 -2.7 235 336 A G H 34 S+ 0 0 21 -3,-0.4 4,-0.3 1,-0.2 -1,-0.2 0.739 105.9 56.5 -65.2 -23.8 8.3 5.9 -4.0 236 337 A V H X< S+ 0 0 2 -4,-1.1 3,-1.5 -3,-0.6 6,-0.3 0.968 106.8 45.2 -70.6 -55.1 9.5 5.0 -0.5 237 338 A M H 3< S+ 0 0 34 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.756 118.8 45.3 -61.4 -24.8 6.3 6.0 1.3 238 339 A E T 3< S+ 0 0 140 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.457 83.1 125.3 -97.0 -3.8 4.3 4.2 -1.4 239 340 A H X> - 0 0 8 -3,-1.5 4,-2.9 -4,-0.3 3,-0.6 -0.353 69.2-124.2 -60.6 133.8 6.4 1.1 -1.5 240 341 A P H 3> S+ 0 0 99 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.828 111.2 48.4 -45.1 -44.3 4.3 -2.0 -0.9 241 342 A W H 3> S+ 0 0 9 -27,-0.3 4,-0.6 2,-0.2 5,-0.1 0.836 112.9 47.7 -70.8 -34.8 6.4 -3.2 2.0 242 343 A V H X> S+ 0 0 0 -3,-0.6 4,-3.3 -6,-0.3 3,-1.1 0.959 114.4 45.7 -68.5 -52.3 6.2 0.3 3.7 243 344 A K H 3< S+ 0 0 133 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.883 114.1 50.5 -54.9 -42.2 2.5 0.6 3.1 244 345 A A H 3< S+ 0 0 59 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.621 125.3 24.0 -75.4 -13.2 2.0 -3.0 4.4 245 346 A N H << S+ 0 0 20 -3,-1.1 -136,-0.3 -4,-0.6 -2,-0.2 0.638 86.9 111.0-127.5 -22.6 4.1 -2.4 7.6 246 347 A S < + 0 0 14 -4,-3.3 -140,-0.1 -138,-0.3 -137,-0.1 -0.335 32.6 176.9 -64.1 137.2 4.2 1.3 8.6 247 348 A R + 0 0 156 -142,-0.4 2,-0.2 -141,-0.1 -1,-0.1 -0.367 14.9 169.7-136.6 54.9 2.3 2.1 11.8 248 349 A R - 0 0 46 1,-0.1 2,-0.7 -139,-0.1 -138,-0.0 -0.437 33.7-125.2 -80.8 143.8 2.9 5.9 12.3 249 350 A V 0 0 81 -2,-0.2 -1,-0.1 -108,-0.1 -108,-0.1 -0.761 360.0 360.0 -88.7 111.9 1.0 8.0 14.9 250 351 A L 0 0 171 -2,-0.7 -1,-0.1 0, 0.0 0, 0.0 -0.239 360.0 360.0-154.9 360.0 -0.6 11.0 13.3 251 !* 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 0.0 252 797 D P 0 0 174 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 169.7 20.3 16.5 43.8 253 798 D I - 0 0 98 1,-0.1 -242,-0.1 2,-0.0 -243,-0.1 -0.549 360.0-121.2 -73.2 127.6 17.7 15.8 41.1 254 799 D P - 0 0 40 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.108 18.4-117.6 -58.6 165.1 14.4 17.9 41.4 255 800 D A S > S+ 0 0 64 1,-0.2 3,-2.0 2,-0.2 6,-0.3 0.850 112.1 59.9 -78.1 -36.5 11.1 16.1 41.8 256 801 D W T 3 S+ 0 0 33 1,-0.3 -1,-0.2 6,-0.1 9,-0.1 0.714 105.7 52.3 -62.9 -19.6 9.6 17.4 38.6 257 802 D A T 3 S+ 0 0 0 -3,-0.2 2,-0.4 -247,-0.1 -1,-0.3 0.371 88.6 105.8 -95.8 1.7 12.5 15.7 36.9 258 803 D S S <> S- 0 0 44 -3,-2.0 4,-1.5 1,-0.1 5,-0.3 -0.701 84.8-106.4 -89.2 135.4 11.8 12.4 38.6 259 804 D G H >> S+ 0 0 40 -2,-0.4 4,-2.7 1,-0.2 3,-0.6 0.676 107.9 46.8 -19.1 -71.1 10.2 9.6 36.5 260 805 D N H 3> S+ 0 0 124 1,-0.3 4,-1.5 2,-0.2 3,-0.5 0.916 121.3 30.5 -52.5 -68.3 6.7 9.5 37.8 261 806 D L H 34 S+ 0 0 79 -6,-0.3 4,-0.4 1,-0.2 -1,-0.3 0.533 118.7 60.9 -72.7 -5.0 5.6 13.2 37.8 262 807 D L H S+ 0 0 25 -4,-0.4 4,-1.2 2,-0.2 -1,-0.2 0.777 107.7 49.7 -78.8 -29.4 4.3 16.2 32.5 266 811 D I H X S+ 0 0 15 -4,-1.3 4,-1.6 2,-0.2 -2,-0.2 0.907 103.7 59.2 -74.3 -43.8 5.4 14.8 29.1 267 812 D R H X S+ 0 0 113 -4,-2.0 4,-2.7 1,-0.2 5,-0.4 0.869 106.0 50.6 -49.5 -40.9 1.9 13.4 28.4 268 813 D Q H X S+ 0 0 138 -4,-0.9 4,-1.8 1,-0.2 -1,-0.2 0.891 109.2 47.5 -69.3 -41.6 0.5 17.0 28.7 269 814 D Q H < S+ 0 0 46 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.677 118.2 45.4 -74.3 -17.4 3.0 18.6 26.3 270 815 D Y H < S+ 0 0 65 -4,-1.6 -2,-0.2 2,-0.1 -3,-0.2 0.938 121.3 30.9 -85.2 -63.1 2.3 15.8 23.9 271 816 D Y H < S+ 0 0 140 -4,-2.7 -3,-0.2 1,-0.3 -2,-0.2 0.863 135.3 28.5 -69.2 -40.2 -1.5 15.5 23.9 272 817 D K S < S- 0 0 174 -4,-1.8 -1,-0.3 -5,-0.4 2,-0.2 -0.651 89.0-162.9-120.9 76.1 -2.2 19.1 24.6 273 818 D P - 0 0 90 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.379 14.7-127.6 -71.6 126.3 0.9 20.9 23.1 274 819 D I - 0 0 88 -2,-0.2 2,-1.0 1,-0.1 -245,-0.0 -0.316 39.5 -89.7 -65.6 151.1 1.6 24.5 24.1 275 820 D D > - 0 0 96 1,-0.2 4,-1.8 2,-0.1 3,-0.5 -0.524 48.9-175.1 -68.6 101.8 2.0 27.0 21.3 276 821 D V H > S+ 0 0 27 -2,-1.0 4,-2.6 1,-0.2 -1,-0.2 0.982 75.7 41.5 -64.2 -64.9 5.8 26.8 20.7 277 822 D D H 4 S+ 0 0 65 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.364 113.7 57.4 -74.9 6.9 6.5 29.5 18.2 278 823 D R H >4 S+ 0 0 195 -3,-0.5 3,-0.7 3,-0.1 -1,-0.2 0.838 112.8 34.6 -95.2 -55.1 4.2 31.9 19.9 279 824 D M H 3< S+ 0 0 62 -4,-1.8 2,-0.7 1,-0.3 -2,-0.2 0.928 129.9 37.2 -63.8 -46.5 5.8 31.9 23.4 280 825 D Y T 3< S+ 0 0 4 -4,-2.6 -1,-0.3 -5,-0.3 -2,-0.1 -0.561 87.5 148.7-104.2 66.7 9.3 31.5 21.9 281 826 D G < + 0 0 27 -2,-0.7 -1,-0.2 -3,-0.7 -2,-0.1 0.981 38.1 72.4 -67.6 -90.5 8.6 33.8 18.9 282 827 D T > - 0 0 97 -4,-0.1 3,-0.5 1,-0.1 -1,-0.1 -0.011 62.3-171.1 -37.7 96.4 11.6 35.8 17.6 283 828 D I T 3 S+ 0 0 63 1,-0.3 2,-2.0 -223,-0.1 -210,-0.2 0.990 77.2 35.1 -60.6 -75.7 13.6 32.9 16.0 284 829 D D T 3 S+ 0 0 80 1,-0.2 -1,-0.3 -224,-0.1 3,-0.2 -0.531 82.9 129.7 -79.5 74.2 16.9 34.5 15.0 285 830 D S < + 0 0 35 -2,-2.0 2,-2.8 -3,-0.5 -1,-0.2 0.884 45.8 75.4 -94.1 -48.7 16.9 36.8 18.0 286 831 D P S S- 0 0 0 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.340 105.1 -95.7 -71.6 67.1 20.4 36.3 19.6 287 832 D K - 0 0 106 -2,-2.8 4,-0.1 -3,-0.2 -2,-0.0 0.404 44.0 -72.7 50.1 179.0 22.4 38.3 17.0 288 833 D L S S- 0 0 128 2,-0.1 -3,-0.0 -3,-0.1 0, 0.0 0.746 87.3 -43.1 -77.8-119.0 24.3 37.4 13.8 289 834 D E S > S+ 0 0 97 1,-0.1 2,-2.1 2,-0.1 3,-0.7 0.366 108.5 102.2 -99.6 2.1 27.6 35.6 13.9 290 835 D E T 3 + 0 0 95 1,-0.2 -1,-0.1 2,-0.1 -2,-0.1 -0.447 51.2 103.6 -79.0 63.4 28.9 37.9 16.7 291 836 D L T 3 + 0 0 9 -2,-2.1 -1,-0.2 2,-0.1 -2,-0.1 0.410 60.6 68.5-124.8 -8.0 28.3 35.0 19.1 292 837 D F < 0 0 31 -3,-0.7 -2,-0.1 1,-0.1 -1,-0.0 0.222 360.0 360.0-101.3 12.9 31.8 33.8 19.6 293 838 D N 0 0 154 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.298 360.0 360.0-171.3 360.0 32.9 36.9 21.5