==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 06-AUG-07 2QUK . COMPND 2 MOLECULE: TRYPTOPHANYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.SHEN,J.P.DING . 374 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17363.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 3.5 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 . 0 0.0 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 . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 146 39.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.1 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 3 0 3 1 3 2 1 0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 0 3 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 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 96 A K > 0 0 251 0, 0.0 2,-1.6 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 3.9 -34.7 291.7 -88.4 2 97 A G T 3 + 0 0 93 1,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.510 360.0 113.5 -88.8 69.5 -33.5 288.1 -88.2 3 98 A I T 3 + 0 0 114 -2,-1.6 -1,-0.2 5,-0.0 5,-0.1 0.678 30.0 140.7-107.9 -28.0 -36.6 286.6 -89.7 4 99 A D < + 0 0 72 -3,-0.5 -2,-0.0 1,-0.2 0, 0.0 0.162 18.2 171.8 -26.7 107.6 -35.4 285.2 -93.0 5 100 A Y S > S+ 0 0 52 2,-0.2 4,-1.4 3,-0.1 -1,-0.2 0.628 75.6 54.7 -97.6 -20.1 -37.0 281.9 -93.6 6 101 A D H > S+ 0 0 81 2,-0.2 4,-1.7 1,-0.2 -1,-0.1 0.805 107.0 50.1 -82.9 -30.9 -35.8 281.3 -97.1 7 102 A K H > S+ 0 0 148 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.666 110.6 55.3 -77.1 -14.2 -32.2 281.8 -96.1 8 103 A L H > S+ 0 0 34 2,-0.2 4,-1.1 1,-0.1 -2,-0.2 0.852 102.3 52.4 -83.3 -40.5 -33.2 279.2 -93.5 9 104 A I H >X>S+ 0 0 15 -4,-1.4 5,-1.4 1,-0.2 4,-1.0 0.940 107.6 55.6 -59.2 -47.2 -34.4 276.7 -96.0 10 105 A V H ><5S+ 0 0 113 -4,-1.7 3,-0.7 1,-0.2 -1,-0.2 0.908 105.5 47.4 -52.2 -54.0 -31.1 277.0 -97.8 11 106 A R H 3<5S+ 0 0 185 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.716 114.9 45.8 -67.2 -21.0 -28.8 276.2 -94.9 12 107 A F H <<5S- 0 0 33 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.554 104.5-129.6 -96.3 -10.1 -30.8 273.1 -93.8 13 108 A G T <<5 + 0 0 54 -4,-1.0 -3,-0.2 -3,-0.7 -4,-0.1 0.768 59.0 137.1 68.8 28.1 -31.1 271.8 -97.3 14 109 A S < - 0 0 14 -5,-1.4 2,-0.4 -6,-0.2 -1,-0.1 -0.216 53.5 -97.1 -92.4-170.7 -34.8 271.2 -97.2 15 110 A S E -A 45 0A 51 30,-1.8 30,-1.9 -2,-0.1 2,-0.1 -0.917 23.6-126.0-119.0 139.0 -37.4 272.1 -99.8 16 111 A K E -A 44 0A 113 -2,-0.4 2,-0.5 28,-0.2 28,-0.2 -0.384 26.9-120.6 -72.7 150.6 -39.7 275.1 -100.2 17 112 A I - 0 0 19 26,-2.7 2,-0.2 -2,-0.1 -1,-0.1 -0.849 39.0-175.0 -94.3 128.3 -43.4 274.5 -100.6 18 113 A D > - 0 0 75 -2,-0.5 4,-2.1 1,-0.1 5,-0.2 -0.588 42.3 -95.2-116.6-179.9 -44.6 275.9 -103.9 19 114 A K H > S+ 0 0 63 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.901 121.4 61.6 -60.4 -41.9 -48.0 276.3 -105.7 20 115 A E H > S+ 0 0 147 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.953 107.7 42.5 -45.0 -63.7 -47.3 273.1 -107.6 21 116 A L H > S+ 0 0 4 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.868 113.2 51.3 -53.0 -48.4 -47.3 271.1 -104.3 22 117 A I H X S+ 0 0 28 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.884 112.4 46.6 -61.6 -40.1 -50.3 272.9 -102.7 23 118 A N H X S+ 0 0 65 -4,-3.0 4,-2.5 2,-0.2 5,-0.2 0.878 110.5 53.1 -69.3 -37.1 -52.4 272.3 -105.8 24 119 A R H X S+ 0 0 42 -4,-2.4 4,-2.3 -5,-0.3 -2,-0.2 0.892 112.3 45.5 -63.1 -38.7 -51.3 268.7 -105.8 25 120 A I H X S+ 0 0 5 -4,-2.3 4,-1.4 2,-0.2 6,-0.3 0.865 113.6 48.9 -71.1 -37.8 -52.4 268.5 -102.2 26 121 A E H X>S+ 0 0 73 -4,-2.4 4,-2.0 2,-0.2 5,-0.7 0.820 114.1 45.6 -73.5 -29.6 -55.7 270.2 -103.0 27 122 A R H <5S+ 0 0 170 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.911 110.1 54.3 -76.4 -43.6 -56.3 267.9 -105.9 28 123 A A H <5S+ 0 0 24 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.810 121.8 31.0 -58.4 -31.0 -55.4 264.9 -103.9 29 124 A T H <5S- 0 0 25 -4,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.689 94.8-132.9-102.7 -23.1 -57.9 265.9 -101.3 30 125 A G T <5S+ 0 0 60 -4,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.678 73.4 112.0 74.5 17.7 -60.6 267.7 -103.3 31 126 A Q S > - 0 0 21 1,-0.1 4,-2.0 50,-0.1 3,-1.1 -0.366 28.1-115.4 -72.9 155.2 -55.3 275.3 -95.3 35 130 A H H 3> S+ 0 0 11 1,-0.3 4,-3.9 2,-0.2 6,-0.3 0.823 116.1 65.7 -61.5 -29.1 -54.5 279.0 -94.7 36 131 A F H 34>S+ 0 0 0 1,-0.2 6,-1.9 2,-0.2 5,-1.3 0.837 107.9 41.2 -60.9 -30.8 -51.2 277.8 -93.1 37 132 A L H <45S+ 0 0 7 -3,-1.1 -2,-0.2 4,-0.2 -1,-0.2 0.877 116.1 48.6 -81.9 -40.3 -50.3 276.6 -96.6 38 133 A R H <5S+ 0 0 72 -4,-2.0 2,-0.3 2,-0.1 -2,-0.2 0.954 114.3 47.3 -64.1 -53.0 -51.8 279.6 -98.4 39 134 A R T ><5S- 0 0 27 -4,-3.9 2,-2.2 270,-0.1 3,-0.6 -0.661 111.6-104.9 -82.7 148.3 -50.0 282.1 -96.1 40 135 A G T 3 5S+ 0 0 56 -2,-0.3 3,-0.3 1,-0.2 -3,-0.2 -0.132 84.6 120.9 -73.5 49.1 -46.3 280.9 -95.9 41 136 A I T 3 S+ 0 0 42 -2,-0.3 4,-1.3 191,-0.2 191,-0.1 0.802 79.4 145.9 66.0 35.5 -40.6 264.1 -99.3 48 143 A M H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.809 72.1 57.1 -72.0 -27.2 -44.2 265.4 -99.2 49 144 A N H > S+ 0 0 66 2,-0.2 4,-3.5 1,-0.2 -1,-0.2 0.900 100.9 55.7 -68.1 -40.7 -44.6 264.3 -102.8 50 145 A Q H > S+ 0 0 88 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.916 107.6 51.0 -55.1 -43.8 -43.7 260.7 -101.9 51 146 A V H X S+ 0 0 0 -4,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.903 112.3 45.3 -60.3 -43.6 -46.5 260.9 -99.3 52 147 A L H X S+ 0 0 0 -4,-1.8 4,-3.1 2,-0.2 5,-0.3 0.902 106.8 58.7 -68.9 -41.3 -49.0 262.2 -102.0 53 148 A D H X S+ 0 0 69 -4,-3.5 4,-1.9 1,-0.2 6,-0.3 0.975 109.4 45.9 -47.1 -61.3 -47.8 259.5 -104.5 54 149 A A H <>S+ 0 0 6 -4,-2.3 5,-2.9 1,-0.2 3,-0.3 0.900 113.0 48.3 -47.9 -54.1 -48.8 256.9 -102.0 55 150 A Y H ><5S+ 0 0 48 -4,-2.2 3,-1.5 1,-0.2 -1,-0.2 0.871 108.4 53.8 -59.7 -40.3 -52.2 258.5 -101.2 56 151 A E H 3<5S+ 0 0 88 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.871 108.1 49.8 -62.5 -37.2 -53.1 259.0 -104.9 57 152 A N T 3<5S- 0 0 109 -4,-1.9 -1,-0.3 -3,-0.3 -2,-0.2 0.299 123.5-108.0 -83.3 8.3 -52.5 255.2 -105.5 58 153 A K T < 5S+ 0 0 56 -3,-1.5 -3,-0.2 1,-0.3 -2,-0.1 0.599 75.9 141.0 73.0 14.3 -54.7 254.5 -102.5 59 154 A K < - 0 0 117 -5,-2.9 -1,-0.3 -6,-0.3 -2,-0.2 -0.798 48.7-129.8 -88.7 115.3 -51.6 253.5 -100.5 60 155 A P - 0 0 29 0, 0.0 149,-0.6 0, 0.0 2,-0.3 0.030 26.4-178.3 -61.8 168.6 -52.1 254.8 -96.9 61 156 A F E -c 209 0A 1 147,-0.2 2,-0.3 -7,-0.0 313,-0.2 -0.872 14.4-137.8-152.7 174.2 -49.7 256.8 -94.7 62 157 A Y E -c 210 0A 0 147,-2.7 149,-2.3 -2,-0.3 2,-0.3 -0.941 6.7-126.9-142.0 165.7 -50.0 258.2 -91.2 63 158 A L E -cd 211 96A 0 32,-3.3 34,-3.2 -2,-0.3 2,-0.4 -0.886 18.3-168.5-115.7 148.7 -49.2 261.3 -89.1 64 159 A Y E + d 0 97A 7 147,-2.1 2,-0.3 -2,-0.3 34,-0.2 -0.975 14.2 155.5-142.2 126.0 -47.2 261.6 -85.9 65 160 A T E - d 0 98A 14 32,-2.0 34,-2.3 -2,-0.4 2,-0.2 -0.927 17.3-159.0-138.7 164.3 -46.7 264.5 -83.5 66 161 A G E - d 0 99A 26 -2,-0.3 2,-0.3 32,-0.2 34,-0.2 -0.787 8.2-150.8-137.4-178.5 -45.8 264.7 -79.8 67 162 A R E - d 0 100A 32 32,-2.1 34,-1.1 -2,-0.2 56,-0.0 -0.961 21.2-129.9-156.8 132.6 -46.0 267.0 -76.8 68 163 A G - 0 0 24 -2,-0.3 32,-0.1 32,-0.2 34,-0.1 -0.725 40.4-125.1 -90.0 94.7 -43.7 267.3 -73.8 69 164 A P + 0 0 1 0, 0.0 2,-0.3 0, 0.0 51,-0.1 0.190 40.0 166.2 -35.6 146.7 -46.2 267.0 -70.8 70 165 A S - 0 0 47 49,-0.2 53,-0.1 2,-0.1 52,-0.0 -0.987 44.2-127.6-161.7 171.4 -46.2 269.7 -68.2 71 166 A S S S+ 0 0 66 -2,-0.3 -1,-0.1 51,-0.0 45,-0.0 0.763 79.8 85.3 -93.7 -36.0 -47.9 271.4 -65.3 72 167 A E S S- 0 0 113 1,-0.1 -2,-0.1 0, 0.0 186,-0.1 0.167 97.1 -81.9 -58.0-170.7 -48.1 275.0 -66.4 73 168 A A - 0 0 30 184,-0.3 -3,-0.1 185,-0.0 -1,-0.1 0.896 45.7-126.9 -67.2 -50.8 -51.0 276.1 -68.6 74 169 A M - 0 0 5 183,-0.2 192,-2.4 191,-0.1 193,-0.1 0.682 30.3-147.1 95.0 100.7 -50.4 275.3 -72.4 75 170 A H B -G 265 0B 23 190,-0.3 190,-0.2 191,-0.1 3,-0.1 -0.051 27.0 -86.7 -93.3-169.1 -50.8 278.3 -74.8 76 171 A V S >> S+ 0 0 1 188,-1.9 3,-1.8 1,-0.2 4,-0.6 0.819 117.9 61.3 -70.9 -33.8 -51.9 279.2 -78.3 77 172 A G T >4 S+ 0 0 12 1,-0.3 3,-1.4 187,-0.2 -1,-0.2 0.897 92.6 67.1 -60.1 -38.3 -48.6 278.5 -80.0 78 173 A H T 3> S+ 0 0 47 1,-0.3 4,-0.6 -3,-0.1 -1,-0.3 0.551 97.8 59.0 -58.6 -4.2 -48.9 274.9 -78.9 79 174 A L H <> S+ 0 0 10 -3,-1.8 4,-3.4 2,-0.1 5,-0.3 0.751 77.6 80.9 -99.4 -28.4 -51.8 274.8 -81.3 80 175 A I H S+ 0 0 35 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.928 117.7 49.5 -52.9 -54.2 -49.0 272.0 -85.0 82 177 A F H X S+ 0 0 9 -4,-0.6 4,-1.1 1,-0.2 -2,-0.2 0.825 112.2 49.8 -58.6 -29.6 -52.1 270.4 -83.5 83 178 A I H >X S+ 0 0 45 -4,-3.4 4,-1.9 -3,-0.5 3,-0.6 0.973 111.7 45.7 -73.5 -51.4 -54.3 272.5 -85.8 84 179 A F H 3X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.3 -2,-0.2 0.866 113.1 51.7 -56.9 -39.4 -52.5 271.7 -89.0 85 180 A T H 3X S+ 0 0 0 -4,-2.7 4,-2.0 -5,-0.2 -1,-0.3 0.779 106.1 53.6 -70.1 -28.5 -52.4 268.0 -88.0 86 181 A K H S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.9 0.975 117.1 36.6 -54.7 -62.6 -56.0 264.1 -90.7 90 185 A D H <5S+ 0 0 74 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.900 116.3 54.5 -56.1 -47.9 -59.6 265.1 -91.6 91 186 A V H <5S+ 0 0 21 -4,-3.7 -1,-0.2 -5,-0.2 -2,-0.2 0.817 123.4 25.5 -57.1 -38.1 -58.6 266.2 -95.1 92 187 A F H <5S- 0 0 1 -4,-2.2 -2,-0.2 -3,-0.4 -1,-0.2 0.575 100.1-128.0-102.6 -15.2 -56.9 262.8 -96.0 93 188 A N T <5 + 0 0 62 -4,-2.6 -3,-0.2 -5,-0.3 281,-0.2 0.987 58.3 149.9 57.2 78.4 -58.9 260.6 -93.6 94 189 A V < - 0 0 0 -5,-0.9 2,-0.2 279,-0.2 -1,-0.2 -0.939 49.7 -91.0-141.9 158.4 -55.7 259.2 -92.2 95 190 A P - 0 0 2 0, 0.0 -32,-3.3 0, 0.0 2,-0.4 -0.508 32.7-157.7 -77.5 138.9 -54.3 257.8 -88.9 96 191 A L E -de 63 137A 1 40,-2.8 42,-3.2 -2,-0.2 2,-0.5 -0.964 3.5-164.0-120.3 130.6 -52.6 260.1 -86.3 97 192 A V E -de 64 138A 2 -34,-3.2 -32,-2.0 -2,-0.4 2,-0.5 -0.957 8.3-162.6-116.0 125.8 -50.2 258.9 -83.6 98 193 A I E -de 65 139A 0 40,-3.6 42,-3.1 -2,-0.5 2,-0.5 -0.933 5.4-150.5-118.9 118.4 -49.5 261.2 -80.7 99 194 A Q E -de 66 140A 0 -34,-2.3 -32,-2.1 -2,-0.5 2,-0.9 -0.711 5.4-165.3 -91.0 122.5 -46.5 260.8 -78.4 100 195 A M E -de 67 141A 1 40,-2.7 2,-3.0 -2,-0.5 42,-2.0 -0.816 11.5-158.1-104.2 91.4 -46.7 262.0 -74.8 101 196 A T > + 0 0 1 -34,-1.1 4,-1.9 -2,-0.9 5,-0.2 -0.259 36.5 147.4 -70.1 60.7 -43.1 262.0 -73.7 102 197 A D H > S+ 0 0 0 -2,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.896 72.4 56.0 -61.2 -38.5 -43.7 261.8 -70.0 103 198 A D H > S+ 0 0 19 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.880 104.2 53.0 -61.4 -38.9 -40.4 259.8 -69.7 104 199 A E H > S+ 0 0 34 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.958 111.5 45.4 -59.6 -50.6 -38.5 262.6 -71.3 105 200 A K H X S+ 0 0 50 -4,-1.9 4,-2.2 1,-0.2 6,-0.5 0.863 111.8 52.4 -60.3 -39.3 -39.9 265.1 -68.8 106 201 A Y H < S+ 0 0 95 -4,-2.5 -1,-0.2 -5,-0.2 5,-0.2 0.841 114.4 43.7 -65.0 -34.9 -39.2 262.7 -66.0 107 202 A L H < S+ 0 0 50 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.934 125.8 29.5 -74.8 -50.7 -35.6 262.5 -67.2 108 203 A W H < S+ 0 0 87 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.914 117.7 47.3 -78.4 -52.3 -35.0 266.2 -67.9 109 204 A K S < S- 0 0 136 -4,-2.2 2,-0.1 -5,-0.3 0, 0.0 0.107 95.1 -94.5 -79.8-160.9 -37.2 268.0 -65.4 110 205 A D S S+ 0 0 157 2,-0.0 2,-0.1 0, 0.0 -4,-0.1 -0.394 72.6 132.2-115.3 52.5 -37.7 267.5 -61.7 111 206 A L - 0 0 36 -6,-0.5 2,-0.4 -5,-0.2 3,-0.0 -0.468 59.4-115.0-100.6 173.5 -40.8 265.3 -61.6 112 207 A T >> - 0 0 78 -2,-0.1 3,-2.0 1,-0.1 4,-1.9 -0.835 36.3-116.1-100.3 141.9 -41.7 262.0 -59.9 113 208 A L H 3> S+ 0 0 65 -2,-0.4 4,-1.3 1,-0.3 5,-0.1 0.881 121.0 50.2 -48.8 -38.1 -42.2 259.3 -62.5 114 209 A D H 3> S+ 0 0 124 2,-0.2 4,-0.9 1,-0.2 -1,-0.3 0.709 108.6 54.0 -74.0 -19.1 -45.8 259.2 -61.4 115 210 A Q H X> S+ 0 0 76 -3,-2.0 4,-1.8 2,-0.2 3,-1.0 0.974 104.2 50.5 -74.4 -62.7 -46.1 263.0 -61.8 116 211 A A H 3X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.3 -2,-0.2 0.830 110.5 52.6 -45.5 -38.8 -44.8 263.2 -65.4 117 212 A Y H 3X S+ 0 0 62 -4,-1.3 4,-1.7 -5,-0.3 -1,-0.3 0.892 102.6 58.8 -67.3 -37.5 -47.4 260.5 -66.3 118 213 A S H XX S+ 0 0 66 -3,-1.0 4,-2.1 -4,-0.9 3,-0.6 0.952 107.0 46.9 -52.9 -53.9 -50.1 262.6 -64.6 119 214 A Y H 3X S+ 0 0 45 -4,-1.8 4,-3.5 1,-0.3 5,-0.4 0.875 103.8 61.4 -57.2 -43.0 -49.3 265.5 -67.0 120 215 A A H 3X S+ 0 0 1 -4,-1.8 4,-0.5 -5,-0.2 -1,-0.3 0.897 109.0 43.8 -53.8 -39.2 -49.3 263.2 -70.0 121 216 A V H X S+ 0 0 81 -4,-2.1 3,-1.4 1,-0.2 4,-1.2 0.959 112.8 51.4 -63.8 -52.1 -54.1 265.9 -68.5 123 218 A N H 3X S+ 0 0 8 -4,-3.5 4,-1.5 1,-0.3 -1,-0.2 0.751 102.4 64.6 -57.2 -20.7 -52.3 267.3 -71.5 124 219 A A H 3X S+ 0 0 0 -4,-0.5 4,-2.0 -5,-0.4 -1,-0.3 0.872 95.9 55.8 -70.5 -34.8 -54.0 264.6 -73.5 125 220 A K H < S+ 0 0 15 -4,-2.0 3,-2.0 1,-0.2 -1,-0.2 0.870 97.4 70.2 -69.7 -35.5 -58.5 265.9 -77.6 129 224 A A H 3< S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.828 84.1 70.7 -49.0 -36.5 -60.2 269.2 -77.3 130 225 A C T 3< S- 0 0 16 -4,-0.7 2,-1.0 -3,-0.5 -1,-0.3 0.336 115.2-112.3 -66.4 9.5 -59.0 270.1 -80.8 131 226 A G < + 0 0 28 -3,-2.0 -1,-0.1 1,-0.2 3,-0.1 -0.744 48.3 172.9 100.6 -91.5 -61.4 267.6 -82.2 132 227 A F - 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0 0 25 -4,-3.4 6,-0.1 -5,-0.3 27,-0.0 -0.802 54.9-169.5 -88.4 111.0 -58.1 284.7 -89.0 313 408 A E + 0 0 137 -2,-0.9 2,-0.6 4,-0.0 -1,-0.2 0.815 58.2 89.3 -72.8 -30.1 -59.4 282.2 -91.6 314 409 A D > - 0 0 62 1,-0.2 4,-1.5 2,-0.1 5,-0.1 -0.576 58.7-162.4 -74.8 116.6 -60.7 284.8 -94.2 315 410 A D H > S+ 0 0 46 -2,-0.6 4,-1.2 1,-0.2 -1,-0.2 0.776 88.2 50.4 -67.7 -29.1 -57.9 285.7 -96.6 316 411 A D H > S+ 0 0 131 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.937 107.4 50.0 -76.6 -48.1 -59.7 288.8 -97.8 317 412 A K H > S+ 0 0 128 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.855 110.3 53.6 -58.4 -36.0 -60.4 290.3 -94.4 318 413 A L H X S+ 0 0 20 -4,-1.5 4,-2.6 1,-0.2 -1,-0.2 0.883 107.3 49.3 -66.7 -39.7 -56.8 289.8 -93.5 319 414 A E H X S+ 0 0 91 -4,-1.2 4,-2.8 2,-0.2 -1,-0.2 0.847 109.0 53.1 -68.6 -33.1 -55.5 291.7 -96.5 320 415 A Q H X S+ 0 0 122 -4,-2.0 4,-3.1 2,-0.2 5,-0.2 0.963 112.0 45.3 -62.8 -51.1 -57.9 294.6 -95.8 321 416 A I H X S+ 0 0 20 -4,-2.1 4,-2.3 2,-0.2 5,-0.3 0.896 112.4 51.1 -57.4 -47.0 -56.4 294.7 -92.2 322 417 A R H X S+ 0 0 98 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.960 113.0 46.3 -58.2 -50.8 -52.9 294.5 -93.6 323 418 A K H X S+ 0 0 36 -4,-2.8 4,-2.0 1,-0.2 5,-0.2 0.942 114.9 44.5 -58.2 -52.8 -53.6 297.3 -96.0 324 419 A D H X>S+ 0 0 55 -4,-3.1 4,-1.9 1,-0.2 6,-1.6 0.808 112.2 49.6 -67.2 -31.2 -55.3 299.7 -93.6 325 420 A Y H <5S+ 0 0 0 -4,-2.3 -28,-4.5 -5,-0.2 -1,-0.2 0.869 112.4 50.2 -73.7 -34.6 -52.8 299.3 -90.7 326 421 A T H <5S+ 0 0 54 -4,-1.8 -2,-0.2 -5,-0.3 -1,-0.2 0.869 115.1 42.0 -68.7 -39.6 -50.0 299.9 -93.2 327 422 A S H <5S- 0 0 66 -4,-2.0 -2,-0.2 -31,-0.2 -1,-0.2 0.789 115.6-115.7 -78.7 -29.6 -51.6 303.0 -94.6 328 423 A G T <5S+ 0 0 1 -4,-1.9 -3,-0.2 -5,-0.2 -4,-0.1 0.254 84.7 117.5 112.2 -12.5 -52.6 304.1 -91.1 329 424 A A S > - 0 0 37 -2,-0.3 4,-1.8 1,-0.1 3,-1.6 -0.774 26.3-108.6-107.2 155.6 -55.1 301.9 -85.5 332 427 A T H 3> S+ 0 0 32 -2,-0.3 4,-3.0 1,-0.3 5,-0.1 0.812 119.1 57.6 -55.1 -31.0 -53.4 299.4 -83.3 333 428 A G H 3> S+ 0 0 43 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.865 107.4 48.5 -65.9 -32.2 -56.4 299.4 -80.9 334 429 A E H <> S+ 0 0 97 -3,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.861 111.2 49.4 -73.0 -36.4 -58.6 298.4 -83.8 335 430 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.929 110.8 51.3 -65.5 -48.3 -56.2 295.7 -84.8 336 431 A K H X S+ 0 0 14 -4,-3.0 4,-3.1 1,-0.2 5,-0.2 0.939 107.7 50.8 -54.6 -52.3 -56.1 294.5 -81.2 337 432 A K H X S+ 0 0 139 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.852 109.0 53.7 -56.5 -35.0 -60.0 294.3 -81.0 338 433 A A H X S+ 0 0 23 -4,-1.6 4,-0.7 2,-0.2 -1,-0.2 0.960 112.1 42.5 -62.8 -51.0 -59.9 292.3 -84.2 339 434 A L H >X S+ 0 0 1 -4,-2.3 4,-2.3 1,-0.2 3,-1.0 0.885 111.9 54.8 -62.3 -43.6 -57.5 289.7 -82.8 340 435 A I H 3X S+ 0 0 8 -4,-3.1 4,-2.0 1,-0.3 -1,-0.2 0.838 104.9 54.0 -61.8 -32.7 -59.3 289.7 -79.5 341 436 A E H 3< S+ 0 0 124 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.670 111.9 44.7 -77.2 -15.2 -62.6 288.8 -81.3 342 437 A V H S+ 0 0 72 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.917 117.0 51.5 -68.0 -38.7 -64.2 282.4 -79.3 346 441 A L H X S+ 0 0 50 -4,-1.2 4,-1.7 1,-0.2 -2,-0.2 0.959 115.8 39.0 -59.9 -55.3 -61.4 280.1 -80.2 347 442 A I H X S+ 0 0 1 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.840 117.2 50.3 -66.4 -34.1 -60.0 279.7 -76.7 348 443 A A H X S+ 0 0 52 -4,-2.1 4,-2.1 -5,-0.3 -1,-0.2 0.866 107.6 53.6 -73.0 -35.1 -63.4 279.5 -75.2 349 444 A E H X S+ 0 0 100 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.884 107.5 51.6 -64.6 -38.3 -64.5 276.9 -77.6 350 445 A H H X S+ 0 0 13 -4,-1.7 4,-2.9 1,-0.2 -2,-0.2 0.946 107.9 51.9 -62.6 -46.5 -61.5 274.9 -76.6 351 446 A Q H X S+ 0 0 70 -4,-1.9 4,-0.6 1,-0.2 -2,-0.2 0.875 107.9 53.4 -55.8 -40.9 -62.5 275.3 -73.0 352 447 A A H >X S+ 0 0 51 -4,-2.1 4,-1.0 1,-0.2 3,-0.9 0.947 112.9 40.8 -60.7 -52.4 -66.0 274.0 -73.8 353 448 A R H >X S+ 0 0 101 -4,-2.2 4,-0.9 1,-0.2 3,-0.6 0.890 106.6 62.5 -65.1 -40.6 -64.8 270.8 -75.5 354 449 A R H 3< S+ 0 0 58 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.684 103.5 52.5 -59.7 -15.9 -62.1 270.2 -72.9 355 450 A K H << S+ 0 0 176 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.797 103.1 56.5 -87.5 -33.1 -65.0 269.9 -70.4 356 451 A E H << S+ 0 0 138 -4,-1.0 2,-0.9 -3,-0.6 -2,-0.2 0.598 84.2 96.8 -73.9 -12.1 -66.8 267.4 -72.6 357 452 A V < - 0 0 13 -4,-0.9 -228,-0.1 1,-0.1 -232,-0.0 -0.722 58.8-176.0 -85.9 107.9 -63.7 265.1 -72.5 358 453 A T > - 0 0 66 -2,-0.9 4,-0.6 1,-0.1 -1,-0.1 0.234 38.9-101.1 -81.2-155.2 -64.4 262.5 -69.8 359 454 A D H > S+ 0 0 121 2,-0.2 4,-2.8 3,-0.1 5,-0.2 0.739 121.0 57.0-102.5 -35.3 -62.1 259.8 -68.5 360 455 A E H 4 S+ 0 0 77 1,-0.2 4,-0.4 2,-0.2 -1,-0.1 0.528 108.9 53.1 -71.6 -4.7 -63.8 256.9 -70.4 361 456 A I H > S+ 0 0 59 2,-0.1 4,-1.1 3,-0.1 -1,-0.2 0.838 109.8 42.1 -95.7 -45.8 -62.9 259.1 -73.4 362 457 A V H >X S+ 0 0 6 -4,-0.6 4,-2.6 2,-0.2 3,-0.7 0.929 109.5 59.7 -66.7 -46.6 -59.2 259.6 -72.7 363 458 A K H 3X S+ 0 0 147 -4,-2.8 4,-1.5 1,-0.3 -1,-0.2 0.911 105.6 49.9 -46.0 -46.9 -58.9 255.9 -71.8 364 459 A E H 34 S+ 0 0 87 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.2 0.816 109.8 48.9 -65.3 -33.0 -60.1 255.1 -75.3 365 460 A F H << S+ 0 0 5 -4,-1.1 -226,-1.7 -3,-0.7 -1,-0.2 0.862 115.6 44.8 -72.1 -37.4 -57.6 257.4 -77.0 366 461 A M H < S+ 0 0 35 -4,-2.6 -2,-0.2 -228,-0.2 -225,-0.2 0.644 91.0 96.8 -80.7 -19.4 -54.8 256.0 -75.0 367 462 A T S < S- 0 0 53 -4,-1.5 2,-0.2 -5,-0.3 -228,-0.1 -0.623 82.3-125.6 -75.4 110.4 -55.9 252.4 -75.5 368 463 A P + 0 0 27 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.414 57.2 137.4 -58.6 122.9 -53.9 250.9 -78.3 369 464 A R - 0 0 42 -2,-0.2 2,-0.2 -4,-0.1 -5,-0.0 -0.888 53.8 -63.6-154.1-178.2 -56.6 249.7 -80.7 370 465 A K - 0 0 176 -2,-0.3 -169,-0.1 1,-0.1 2,-0.1 -0.479 49.2-174.1 -81.2 148.7 -57.7 249.5 -84.4 371 466 A L - 0 0 12 -170,-0.2 2,-0.4 -2,-0.2 -235,-0.2 -0.363 19.0 -98.8-124.3-159.5 -58.5 252.6 -86.5 372 467 A S + 0 0 64 -237,-1.4 2,-0.2 -2,-0.1 -171,-0.0 -0.989 51.3 98.7-137.6 132.8 -59.8 253.9 -89.9 373 468 A F 0 0 62 -2,-0.4 -279,-0.2 -279,-0.1 -280,-0.1 -0.656 360.0 360.0-167.0-138.1 -58.2 255.2 -93.2 374 469 A D 0 0 78 -313,-0.2 -280,-0.1 -2,-0.2 -281,-0.0 0.128 360.0 360.0 -82.8 360.0 -57.2 254.3 -96.8