USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 261 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 HIS : no HD1:sc= -0.566 K(o=-0.56,f=0) USER MOD Set 1.2: A 28 SER OG : rot 84:sc= 0.00236 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.299 X(o=-0.3,f=-0.34) USER MOD Single : A 20 ASN : amide:sc= -0.137 K(o=-0.14,f=-2!) USER MOD Single : A 22 THR OG1 : rot -28:sc= -1.01! USER MOD Single : A 24 ASN : amide:sc= -2.02! K(o=-2!,f=-0.96) USER MOD Single : A 26 CYS SG : rot 180:sc= -1.6! USER MOD Single : A 33 ASN : amide:sc= -0.236 X(o=-0.24,f=-0.21) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -1.29 K(o=-1.3,f=-0.62) USER MOD Single : A 42 LYS NZ :NH3+ -170:sc= -0.0118 (180deg=-0.172) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 113 N ALA A 7 39.110 3.071 10.277 1.00 0.00 N ATOM 114 CA ALA A 7 38.252 1.887 10.142 1.00 0.00 C ATOM 115 C ALA A 7 38.727 0.744 11.039 1.00 0.00 C ATOM 116 O ALA A 7 39.876 0.317 10.956 1.00 0.00 O ATOM 117 CB ALA A 7 38.177 1.421 8.694 1.00 0.00 C ATOM 0 HA ALA A 7 37.252 2.179 10.463 1.00 0.00 H new ATOM 0 HB1 ALA A 7 37.535 0.543 8.627 1.00 0.00 H new ATOM 0 HB2 ALA A 7 37.766 2.219 8.076 1.00 0.00 H new ATOM 0 HB3 ALA A 7 39.177 1.167 8.341 1.00 0.00 H new ATOM 123 N SER A 8 37.829 0.248 11.892 1.00 0.00 N ATOM 124 CA SER A 8 38.156 -0.854 12.797 1.00 0.00 C ATOM 125 C SER A 8 37.863 -2.203 12.145 1.00 0.00 C ATOM 126 O SER A 8 37.207 -2.273 11.108 1.00 0.00 O ATOM 127 CB SER A 8 37.384 -0.735 14.111 1.00 0.00 C ATOM 128 OG SER A 8 35.989 -0.879 13.900 1.00 0.00 O ATOM 0 H SER A 8 36.872 0.591 11.975 1.00 0.00 H new ATOM 0 HA SER A 8 39.223 -0.793 13.013 1.00 0.00 H new ATOM 0 HB2 SER A 8 37.730 -1.497 14.809 1.00 0.00 H new ATOM 0 HB3 SER A 8 37.587 0.233 14.569 1.00 0.00 H new ATOM 0 HG SER A 8 35.519 -0.801 14.756 1.00 0.00 H new ATOM 134 N CYS A 9 38.366 -3.269 12.762 1.00 0.00 N ATOM 135 CA CYS A 9 38.172 -4.621 12.249 1.00 0.00 C ATOM 136 C CYS A 9 38.102 -5.614 13.398 1.00 0.00 C ATOM 137 O CYS A 9 38.351 -5.251 14.547 1.00 0.00 O ATOM 138 CB CYS A 9 39.311 -4.945 11.291 1.00 0.00 C ATOM 139 SG CYS A 9 39.370 -6.634 10.622 1.00 0.00 S ATOM 0 H CYS A 9 38.913 -3.221 13.621 1.00 0.00 H new ATOM 0 HA CYS A 9 37.228 -4.690 11.708 1.00 0.00 H new ATOM 0 HB2 CYS A 9 39.257 -4.250 10.453 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.252 -4.751 11.806 1.00 0.00 H new ATOM 144 N GLU A 10 37.729 -6.855 13.108 1.00 0.00 N ATOM 145 CA GLU A 10 37.600 -7.845 14.162 1.00 0.00 C ATOM 146 C GLU A 10 38.832 -8.737 14.320 1.00 0.00 C ATOM 147 O GLU A 10 39.118 -9.205 15.422 1.00 0.00 O ATOM 148 CB GLU A 10 36.368 -8.720 13.924 1.00 0.00 C ATOM 149 CG GLU A 10 35.047 -8.002 14.144 1.00 0.00 C ATOM 150 CD GLU A 10 33.855 -8.918 13.946 1.00 0.00 C ATOM 151 OE1 GLU A 10 34.036 -10.007 13.359 1.00 0.00 O ATOM 152 OE2 GLU A 10 32.742 -8.547 14.373 1.00 0.00 O ATOM 0 H GLU A 10 37.515 -7.192 12.169 1.00 0.00 H new ATOM 0 HA GLU A 10 37.494 -7.281 15.089 1.00 0.00 H new ATOM 0 HB2 GLU A 10 36.397 -9.100 12.903 1.00 0.00 H new ATOM 0 HB3 GLU A 10 36.415 -9.584 14.587 1.00 0.00 H new ATOM 0 HG2 GLU A 10 35.023 -7.591 15.153 1.00 0.00 H new ATOM 0 HG3 GLU A 10 34.974 -7.160 13.455 1.00 0.00 H new ATOM 159 N ASN A 11 39.545 -8.992 13.234 1.00 0.00 N ATOM 160 CA ASN A 11 40.724 -9.853 13.300 1.00 0.00 C ATOM 161 C ASN A 11 42.018 -9.045 13.293 1.00 0.00 C ATOM 162 O ASN A 11 42.054 -7.911 12.817 1.00 0.00 O ATOM 163 CB ASN A 11 40.720 -10.852 12.143 1.00 0.00 C ATOM 164 CG ASN A 11 41.755 -11.946 12.320 1.00 0.00 C ATOM 165 OD1 ASN A 11 42.856 -11.872 11.775 1.00 0.00 O ATOM 166 ND2 ASN A 11 41.401 -12.975 13.084 1.00 0.00 N ATOM 0 H ASN A 11 39.335 -8.623 12.307 1.00 0.00 H new ATOM 0 HA ASN A 11 40.679 -10.397 14.243 1.00 0.00 H new ATOM 0 HB2 ASN A 11 39.731 -11.302 12.058 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.911 -10.323 11.209 1.00 0.00 H new ATOM 0 HD21 ASN A 11 42.053 -13.744 13.238 1.00 0.00 H new ATOM 0 HD22 ASN A 11 40.477 -12.995 13.517 1.00 0.00 H new ATOM 173 N GLU A 12 43.082 -9.645 13.818 1.00 0.00 N ATOM 174 CA GLU A 12 44.384 -9.004 13.869 1.00 0.00 C ATOM 175 C GLU A 12 45.115 -9.213 12.552 1.00 0.00 C ATOM 176 O GLU A 12 45.732 -10.254 12.320 1.00 0.00 O ATOM 177 CB GLU A 12 45.213 -9.565 15.029 1.00 0.00 C ATOM 178 CG GLU A 12 46.531 -8.840 15.239 1.00 0.00 C ATOM 179 CD GLU A 12 47.357 -9.430 16.368 1.00 0.00 C ATOM 180 OE1 GLU A 12 46.865 -10.358 17.045 1.00 0.00 O ATOM 181 OE2 GLU A 12 48.495 -8.958 16.579 1.00 0.00 O ATOM 0 H GLU A 12 43.063 -10.584 14.217 1.00 0.00 H new ATOM 0 HA GLU A 12 44.243 -7.936 14.032 1.00 0.00 H new ATOM 0 HB2 GLU A 12 44.626 -9.508 15.946 1.00 0.00 H new ATOM 0 HB3 GLU A 12 45.414 -10.620 14.845 1.00 0.00 H new ATOM 0 HG2 GLU A 12 47.110 -8.874 14.316 1.00 0.00 H new ATOM 0 HG3 GLU A 12 46.332 -7.790 15.452 1.00 0.00 H new ATOM 188 N GLY A 13 45.025 -8.216 11.693 1.00 0.00 N ATOM 189 CA GLY A 13 45.661 -8.283 10.391 1.00 0.00 C ATOM 190 C GLY A 13 44.858 -9.104 9.405 1.00 0.00 C ATOM 191 O GLY A 13 45.349 -10.097 8.871 1.00 0.00 O ATOM 0 H GLY A 13 44.518 -7.350 11.873 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.792 -7.274 10.000 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.656 -8.715 10.496 1.00 0.00 H new ATOM 195 N GLU A 14 43.613 -8.698 9.178 1.00 0.00 N ATOM 196 CA GLU A 14 42.731 -9.413 8.261 1.00 0.00 C ATOM 197 C GLU A 14 42.534 -8.642 6.968 1.00 0.00 C ATOM 198 O GLU A 14 42.155 -9.202 5.939 1.00 0.00 O ATOM 199 CB GLU A 14 41.384 -9.671 8.952 1.00 0.00 C ATOM 200 CG GLU A 14 40.166 -9.249 8.142 1.00 0.00 C ATOM 201 CD GLU A 14 38.866 -9.467 8.889 1.00 0.00 C ATOM 202 OE1 GLU A 14 38.904 -10.075 9.980 1.00 0.00 O ATOM 203 OE2 GLU A 14 37.812 -9.028 8.385 1.00 0.00 O ATOM 0 H GLU A 14 43.192 -7.879 9.616 1.00 0.00 H new ATOM 0 HA GLU A 14 43.193 -10.365 8.001 1.00 0.00 H new ATOM 0 HB2 GLU A 14 41.304 -10.734 9.177 1.00 0.00 H new ATOM 0 HB3 GLU A 14 41.372 -9.142 9.905 1.00 0.00 H new ATOM 0 HG2 GLU A 14 40.257 -8.195 7.878 1.00 0.00 H new ATOM 0 HG3 GLU A 14 40.143 -9.811 7.208 1.00 0.00 H new ATOM 210 N VAL A 15 42.775 -7.361 7.067 1.00 0.00 N ATOM 211 CA VAL A 15 42.621 -6.428 5.960 1.00 0.00 C ATOM 212 C VAL A 15 41.286 -5.683 6.100 1.00 0.00 C ATOM 213 O VAL A 15 40.278 -6.269 6.492 1.00 0.00 O ATOM 214 CB VAL A 15 42.742 -7.125 4.601 1.00 0.00 C ATOM 215 CG1 VAL A 15 41.397 -7.582 4.122 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.397 -6.200 3.585 1.00 0.00 C ATOM 0 H VAL A 15 43.090 -6.920 7.931 1.00 0.00 H new ATOM 0 HA VAL A 15 43.434 -5.703 6.002 1.00 0.00 H new ATOM 0 HB VAL A 15 43.375 -8.004 4.717 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.503 -8.075 3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.973 -8.282 4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.735 -6.722 4.020 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.475 -6.711 2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.792 -5.300 3.469 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.393 -5.925 3.932 1.00 0.00 H new ATOM 226 N LEU A 16 41.303 -4.384 5.819 1.00 0.00 N ATOM 227 CA LEU A 16 40.111 -3.541 5.957 1.00 0.00 C ATOM 228 C LEU A 16 40.199 -2.334 5.039 1.00 0.00 C ATOM 229 O LEU A 16 40.665 -1.271 5.438 1.00 0.00 O ATOM 230 CB LEU A 16 39.930 -3.040 7.411 1.00 0.00 C ATOM 231 CG LEU A 16 41.035 -3.433 8.403 1.00 0.00 C ATOM 232 CD1 LEU A 16 42.380 -3.337 7.760 1.00 0.00 C ATOM 233 CD2 LEU A 16 41.033 -2.572 9.647 1.00 0.00 C ATOM 0 H LEU A 16 42.131 -3.886 5.493 1.00 0.00 H new ATOM 0 HA LEU A 16 39.255 -4.158 5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 16 39.856 -1.953 7.393 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.980 -3.418 7.788 1.00 0.00 H new ATOM 0 HG LEU A 16 40.827 -4.462 8.697 1.00 0.00 H new ATOM 0 HD11 LEU A 16 43.148 -3.620 8.480 1.00 0.00 H new ATOM 0 HD12 LEU A 16 42.422 -4.008 6.902 1.00 0.00 H new ATOM 0 HD13 LEU A 16 42.552 -2.313 7.428 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.834 -2.893 10.313 1.00 0.00 H new ATOM 0 HD22 LEU A 16 41.189 -1.530 9.368 1.00 0.00 H new ATOM 0 HD23 LEU A 16 40.075 -2.672 10.157 1.00 0.00 H new ATOM 245 N HIS A 17 39.747 -2.503 3.816 1.00 0.00 N ATOM 246 CA HIS A 17 39.773 -1.423 2.839 1.00 0.00 C ATOM 247 C HIS A 17 38.801 -0.315 3.228 1.00 0.00 C ATOM 248 O HIS A 17 37.687 -0.580 3.679 1.00 0.00 O ATOM 249 CB HIS A 17 39.427 -1.953 1.449 1.00 0.00 C ATOM 250 CG HIS A 17 40.455 -2.889 0.893 1.00 0.00 C ATOM 251 ND1 HIS A 17 40.274 -4.253 0.832 1.00 0.00 N ATOM 252 CD2 HIS A 17 41.678 -2.649 0.368 1.00 0.00 C ATOM 253 CE1 HIS A 17 41.344 -4.812 0.294 1.00 0.00 C ATOM 254 NE2 HIS A 17 42.211 -3.860 0.003 1.00 0.00 N ATOM 0 H HIS A 17 39.355 -3.378 3.468 1.00 0.00 H new ATOM 0 HA HIS A 17 40.781 -1.010 2.821 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.466 -2.466 1.493 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.307 -1.111 0.767 1.00 0.00 H new ATOM 0 HD2 HIS A 17 42.148 -1.683 0.257 1.00 0.00 H new ATOM 0 HE1 HIS A 17 41.485 -5.869 0.122 1.00 0.00 H new ATOM 0 HE2 HIS A 17 43.127 -4.001 -0.423 1.00 0.00 H new ATOM 262 N ILE A 18 39.231 0.929 3.044 1.00 0.00 N ATOM 263 CA ILE A 18 38.405 2.085 3.367 1.00 0.00 C ATOM 264 C ILE A 18 38.233 2.974 2.147 1.00 0.00 C ATOM 265 O ILE A 18 39.203 3.281 1.456 1.00 0.00 O ATOM 266 CB ILE A 18 39.023 2.927 4.504 1.00 0.00 C ATOM 267 CG1 ILE A 18 38.980 2.160 5.826 1.00 0.00 C ATOM 268 CG2 ILE A 18 38.297 4.256 4.639 1.00 0.00 C ATOM 269 CD1 ILE A 18 40.109 1.173 5.981 1.00 0.00 C ATOM 0 H ILE A 18 40.151 1.162 2.671 1.00 0.00 H new ATOM 0 HA ILE A 18 37.438 1.703 3.693 1.00 0.00 H new ATOM 0 HB ILE A 18 40.065 3.126 4.254 1.00 0.00 H new ATOM 0 HG12 ILE A 18 39.013 2.871 6.652 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.031 1.630 5.899 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.746 4.836 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.377 4.811 3.704 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.246 4.075 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 18 40.018 0.664 6.940 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.065 0.440 5.175 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.062 1.701 5.939 1.00 0.00 H new ATOM 281 N PRO A 19 37.000 3.423 1.870 1.00 0.00 N ATOM 282 CA PRO A 19 36.731 4.301 0.733 1.00 0.00 C ATOM 283 C PRO A 19 37.524 5.589 0.851 1.00 0.00 C ATOM 284 O PRO A 19 37.697 6.123 1.945 1.00 0.00 O ATOM 285 CB PRO A 19 35.230 4.575 0.825 1.00 0.00 C ATOM 286 CG PRO A 19 34.878 4.269 2.236 1.00 0.00 C ATOM 287 CD PRO A 19 35.786 3.143 2.644 1.00 0.00 C ATOM 0 HA PRO A 19 37.017 3.856 -0.220 1.00 0.00 H new ATOM 0 HB2 PRO A 19 35.000 5.611 0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 19 34.669 3.948 0.132 1.00 0.00 H new ATOM 0 HG2 PRO A 19 35.023 5.141 2.874 1.00 0.00 H new ATOM 0 HG3 PRO A 19 33.831 3.980 2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 19 35.979 3.144 3.717 1.00 0.00 H new ATOM 0 HD3 PRO A 19 35.362 2.169 2.398 1.00 0.00 H new ATOM 295 N ASN A 20 38.013 6.076 -0.272 1.00 0.00 N ATOM 296 CA ASN A 20 38.802 7.301 -0.283 1.00 0.00 C ATOM 297 C ASN A 20 40.258 7.032 0.121 1.00 0.00 C ATOM 298 O ASN A 20 41.182 7.623 -0.435 1.00 0.00 O ATOM 299 CB ASN A 20 38.177 8.321 0.664 1.00 0.00 C ATOM 300 CG ASN A 20 38.515 9.749 0.291 1.00 0.00 C ATOM 301 OD1 ASN A 20 38.949 10.024 -0.827 1.00 0.00 O ATOM 302 ND2 ASN A 20 38.312 10.667 1.230 1.00 0.00 N ATOM 0 H ASN A 20 37.881 5.647 -1.188 1.00 0.00 H new ATOM 0 HA ASN A 20 38.805 7.697 -1.299 1.00 0.00 H new ATOM 0 HB2 ASN A 20 37.094 8.196 0.663 1.00 0.00 H new ATOM 0 HB3 ASN A 20 38.519 8.125 1.680 1.00 0.00 H new ATOM 0 HD21 ASN A 20 38.518 11.647 1.038 1.00 0.00 H new ATOM 0 HD22 ASN A 20 37.950 10.391 2.143 1.00 0.00 H new ATOM 309 N ILE A 21 40.455 6.133 1.090 1.00 0.00 N ATOM 310 CA ILE A 21 41.785 5.782 1.565 1.00 0.00 C ATOM 311 C ILE A 21 42.380 4.658 0.724 1.00 0.00 C ATOM 312 O ILE A 21 43.258 4.889 -0.107 1.00 0.00 O ATOM 313 CB ILE A 21 41.734 5.345 3.044 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.449 6.550 3.944 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.030 4.660 3.448 1.00 0.00 C ATOM 316 CD1 ILE A 21 41.049 6.173 5.353 1.00 0.00 C ATOM 0 H ILE A 21 39.699 5.635 1.560 1.00 0.00 H new ATOM 0 HA ILE A 21 42.416 6.666 1.474 1.00 0.00 H new ATOM 0 HB ILE A 21 40.923 4.626 3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 21 42.337 7.181 3.984 1.00 0.00 H new ATOM 0 HG13 ILE A 21 40.654 7.147 3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 21 42.972 4.360 4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.185 3.778 2.826 1.00 0.00 H new ATOM 0 HG23 ILE A 21 43.863 5.350 3.314 1.00 0.00 H new ATOM 0 HD11 ILE A 21 40.863 7.077 5.933 1.00 0.00 H new ATOM 0 HD12 ILE A 21 40.143 5.567 5.324 1.00 0.00 H new ATOM 0 HD13 ILE A 21 41.852 5.602 5.819 1.00 0.00 H new ATOM 328 N THR A 22 41.889 3.442 0.942 1.00 0.00 N ATOM 329 CA THR A 22 42.363 2.282 0.201 1.00 0.00 C ATOM 330 C THR A 22 41.787 2.262 -1.209 1.00 0.00 C ATOM 331 O THR A 22 42.045 1.335 -1.977 1.00 0.00 O ATOM 332 CB THR A 22 42.002 0.990 0.938 1.00 0.00 C ATOM 333 OG1 THR A 22 40.597 0.833 1.018 1.00 0.00 O ATOM 334 CG2 THR A 22 42.554 0.932 2.346 1.00 0.00 C ATOM 0 H THR A 22 41.162 3.236 1.627 1.00 0.00 H new ATOM 0 HA THR A 22 43.448 2.352 0.126 1.00 0.00 H new ATOM 0 HB THR A 22 42.454 0.188 0.355 1.00 0.00 H new ATOM 0 HG1 THR A 22 40.168 1.714 1.010 1.00 0.00 H new ATOM 0 HG21 THR A 22 42.262 -0.009 2.813 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.641 0.999 2.314 1.00 0.00 H new ATOM 0 HG23 THR A 22 42.156 1.764 2.927 1.00 0.00 H new ATOM 342 N ASP A 23 41.024 3.295 -1.555 1.00 0.00 N ATOM 343 CA ASP A 23 40.443 3.385 -2.885 1.00 0.00 C ATOM 344 C ASP A 23 41.538 3.225 -3.923 1.00 0.00 C ATOM 345 O ASP A 23 41.284 2.850 -5.068 1.00 0.00 O ATOM 346 CB ASP A 23 39.737 4.726 -3.079 1.00 0.00 C ATOM 347 CG ASP A 23 38.901 4.758 -4.342 1.00 0.00 C ATOM 348 OD1 ASP A 23 38.810 3.712 -5.021 1.00 0.00 O ATOM 349 OD2 ASP A 23 38.336 5.827 -4.653 1.00 0.00 O ATOM 0 H ASP A 23 40.797 4.074 -0.937 1.00 0.00 H new ATOM 0 HA ASP A 23 39.706 2.591 -3.001 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.099 4.926 -2.218 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.480 5.523 -3.117 1.00 0.00 H new ATOM 354 N ASN A 24 42.764 3.515 -3.505 1.00 0.00 N ATOM 355 CA ASN A 24 43.914 3.410 -4.381 1.00 0.00 C ATOM 356 C ASN A 24 44.667 2.109 -4.134 1.00 0.00 C ATOM 357 O ASN A 24 44.923 1.730 -2.992 1.00 0.00 O ATOM 358 CB ASN A 24 44.841 4.608 -4.176 1.00 0.00 C ATOM 359 CG ASN A 24 45.316 5.204 -5.487 1.00 0.00 C ATOM 360 OD1 ASN A 24 44.846 6.262 -5.905 1.00 0.00 O ATOM 361 ND2 ASN A 24 46.249 4.526 -6.143 1.00 0.00 N ATOM 0 H ASN A 24 42.983 3.826 -2.559 1.00 0.00 H new ATOM 0 HA ASN A 24 43.562 3.408 -5.413 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.320 5.373 -3.600 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.704 4.299 -3.587 1.00 0.00 H new ATOM 0 HD21 ASN A 24 46.605 4.878 -7.032 1.00 0.00 H new ATOM 0 HD22 ASN A 24 46.610 3.653 -5.759 1.00 0.00 H new ATOM 368 N PRO A 25 45.031 1.412 -5.217 1.00 0.00 N ATOM 369 CA PRO A 25 45.761 0.144 -5.148 1.00 0.00 C ATOM 370 C PRO A 25 47.013 0.262 -4.297 1.00 0.00 C ATOM 371 O PRO A 25 47.448 -0.701 -3.667 1.00 0.00 O ATOM 372 CB PRO A 25 46.145 -0.129 -6.608 1.00 0.00 C ATOM 373 CG PRO A 25 45.894 1.153 -7.330 1.00 0.00 C ATOM 374 CD PRO A 25 44.765 1.806 -6.603 1.00 0.00 C ATOM 0 HA PRO A 25 45.165 -0.648 -4.695 1.00 0.00 H new ATOM 0 HB2 PRO A 25 47.190 -0.428 -6.690 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.548 -0.939 -7.026 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.781 1.786 -7.326 1.00 0.00 H new ATOM 0 HG3 PRO A 25 45.636 0.972 -8.373 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.770 2.889 -6.728 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.795 1.450 -6.950 1.00 0.00 H new ATOM 382 N CYS A 26 47.578 1.457 -4.285 1.00 0.00 N ATOM 383 CA CYS A 26 48.780 1.726 -3.508 1.00 0.00 C ATOM 384 C CYS A 26 48.469 1.726 -2.014 1.00 0.00 C ATOM 385 O CYS A 26 49.352 1.504 -1.189 1.00 0.00 O ATOM 386 CB CYS A 26 49.399 3.066 -3.918 1.00 0.00 C ATOM 387 SG CYS A 26 50.341 2.999 -5.475 1.00 0.00 S ATOM 0 H CYS A 26 47.224 2.260 -4.805 1.00 0.00 H new ATOM 0 HA CYS A 26 49.499 0.933 -3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.605 3.806 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.058 3.410 -3.121 1.00 0.00 H new ATOM 0 HG CYS A 26 50.824 4.176 -5.741 1.00 0.00 H new ATOM 392 N ILE A 27 47.208 1.987 -1.675 1.00 0.00 N ATOM 393 CA ILE A 27 46.791 2.024 -0.281 1.00 0.00 C ATOM 394 C ILE A 27 45.906 0.842 0.092 1.00 0.00 C ATOM 395 O ILE A 27 44.919 0.545 -0.582 1.00 0.00 O ATOM 396 CB ILE A 27 46.018 3.311 0.051 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.781 4.538 -0.446 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.766 3.400 1.552 1.00 0.00 C ATOM 399 CD1 ILE A 27 46.197 5.846 0.039 1.00 0.00 C ATOM 0 H ILE A 27 46.463 2.175 -2.346 1.00 0.00 H new ATOM 0 HA ILE A 27 47.715 1.983 0.295 1.00 0.00 H new ATOM 0 HB ILE A 27 45.055 3.283 -0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.818 4.468 -0.119 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.789 4.534 -1.536 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.218 4.315 1.775 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.181 2.539 1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.719 3.410 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.787 6.675 -0.351 1.00 0.00 H new ATOM 0 HD12 ILE A 27 45.169 5.937 -0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 27 46.214 5.870 1.129 1.00 0.00 H new ATOM 411 N SER A 28 46.256 0.205 1.198 1.00 0.00 N ATOM 412 CA SER A 28 45.498 -0.922 1.733 1.00 0.00 C ATOM 413 C SER A 28 45.666 -0.933 3.239 1.00 0.00 C ATOM 414 O SER A 28 46.732 -0.576 3.728 1.00 0.00 O ATOM 415 CB SER A 28 45.970 -2.244 1.132 1.00 0.00 C ATOM 416 OG SER A 28 45.250 -3.338 1.673 1.00 0.00 O ATOM 0 H SER A 28 47.075 0.453 1.753 1.00 0.00 H new ATOM 0 HA SER A 28 44.446 -0.809 1.471 1.00 0.00 H new ATOM 0 HB2 SER A 28 45.843 -2.221 0.050 1.00 0.00 H new ATOM 0 HB3 SER A 28 47.035 -2.375 1.325 1.00 0.00 H new ATOM 0 HG SER A 28 44.409 -3.451 1.183 1.00 0.00 H new ATOM 422 N CYS A 29 44.635 -1.333 3.977 1.00 0.00 N ATOM 423 CA CYS A 29 44.721 -1.354 5.415 1.00 0.00 C ATOM 424 C CYS A 29 44.621 -2.765 5.908 1.00 0.00 C ATOM 425 O CYS A 29 43.951 -3.595 5.297 1.00 0.00 O ATOM 426 CB CYS A 29 43.572 -0.558 6.026 1.00 0.00 C ATOM 427 SG CYS A 29 43.277 1.065 5.262 1.00 0.00 S ATOM 0 H CYS A 29 43.741 -1.643 3.597 1.00 0.00 H new ATOM 0 HA CYS A 29 45.675 -0.914 5.706 1.00 0.00 H new ATOM 0 HB2 CYS A 29 42.659 -1.150 5.953 1.00 0.00 H new ATOM 0 HB3 CYS A 29 43.773 -0.413 7.087 1.00 0.00 H new ATOM 432 N VAL A 30 45.200 -3.025 7.052 1.00 0.00 N ATOM 433 CA VAL A 30 45.048 -4.319 7.622 1.00 0.00 C ATOM 434 C VAL A 30 44.729 -4.194 9.056 1.00 0.00 C ATOM 435 O VAL A 30 45.265 -3.358 9.775 1.00 0.00 O ATOM 436 CB VAL A 30 46.169 -5.304 7.384 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.255 -5.188 8.449 1.00 0.00 C ATOM 438 CG2 VAL A 30 45.554 -6.702 7.299 1.00 0.00 C ATOM 0 H VAL A 30 45.766 -2.369 7.589 1.00 0.00 H new ATOM 0 HA VAL A 30 44.218 -4.769 7.078 1.00 0.00 H new ATOM 0 HB VAL A 30 46.676 -5.085 6.444 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.044 -5.912 8.245 1.00 0.00 H new ATOM 0 HG12 VAL A 30 47.673 -4.182 8.434 1.00 0.00 H new ATOM 0 HG13 VAL A 30 46.825 -5.388 9.430 1.00 0.00 H new ATOM 0 HG21 VAL A 30 46.341 -7.436 7.127 1.00 0.00 H new ATOM 0 HG22 VAL A 30 45.042 -6.931 8.233 1.00 0.00 H new ATOM 0 HG23 VAL A 30 44.840 -6.736 6.476 1.00 0.00 H new ATOM 448 N CYS A 31 43.772 -4.976 9.411 1.00 0.00 N ATOM 449 CA CYS A 31 43.222 -4.954 10.733 1.00 0.00 C ATOM 450 C CYS A 31 44.308 -4.962 11.822 1.00 0.00 C ATOM 451 O CYS A 31 44.514 -5.982 12.477 1.00 0.00 O ATOM 452 CB CYS A 31 42.312 -6.162 10.965 1.00 0.00 C ATOM 453 SG CYS A 31 41.148 -6.617 9.641 1.00 0.00 S ATOM 0 H CYS A 31 43.339 -5.659 8.790 1.00 0.00 H new ATOM 0 HA CYS A 31 42.655 -4.026 10.806 1.00 0.00 H new ATOM 0 HB2 CYS A 31 42.947 -7.026 11.164 1.00 0.00 H new ATOM 0 HB3 CYS A 31 41.733 -5.976 11.870 1.00 0.00 H new ATOM 458 N LEU A 32 44.988 -3.840 12.038 1.00 0.00 N ATOM 459 CA LEU A 32 46.020 -3.774 13.070 1.00 0.00 C ATOM 460 C LEU A 32 45.451 -3.240 14.369 1.00 0.00 C ATOM 461 O LEU A 32 44.913 -2.133 14.411 1.00 0.00 O ATOM 462 CB LEU A 32 47.170 -2.877 12.634 1.00 0.00 C ATOM 463 CG LEU A 32 48.117 -2.465 13.758 1.00 0.00 C ATOM 464 CD1 LEU A 32 49.001 -3.633 14.168 1.00 0.00 C ATOM 465 CD2 LEU A 32 48.959 -1.270 13.337 1.00 0.00 C ATOM 0 H LEU A 32 44.846 -2.973 11.520 1.00 0.00 H new ATOM 0 HA LEU A 32 46.389 -4.788 13.223 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.744 -3.393 11.864 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.758 -1.978 12.176 1.00 0.00 H new ATOM 0 HG LEU A 32 47.520 -2.172 14.622 1.00 0.00 H new ATOM 0 HD11 LEU A 32 49.669 -3.320 14.970 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.378 -4.457 14.516 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.591 -3.961 13.312 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.628 -0.991 14.151 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.548 -1.531 12.458 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.306 -0.430 13.100 1.00 0.00 H new ATOM 477 N ASN A 33 45.579 -4.020 15.432 1.00 0.00 N ATOM 478 CA ASN A 33 45.078 -3.593 16.721 1.00 0.00 C ATOM 479 C ASN A 33 43.646 -3.099 16.575 1.00 0.00 C ATOM 480 O ASN A 33 43.255 -2.099 17.177 1.00 0.00 O ATOM 481 CB ASN A 33 45.975 -2.487 17.277 1.00 0.00 C ATOM 482 CG ASN A 33 47.418 -2.934 17.427 1.00 0.00 C ATOM 483 OD1 ASN A 33 47.691 -4.046 17.876 1.00 0.00 O ATOM 484 ND2 ASN A 33 48.348 -2.067 17.045 1.00 0.00 N ATOM 0 H ASN A 33 46.020 -4.940 15.425 1.00 0.00 H new ATOM 0 HA ASN A 33 45.087 -4.433 17.416 1.00 0.00 H new ATOM 0 HB2 ASN A 33 45.932 -1.621 16.616 1.00 0.00 H new ATOM 0 HB3 ASN A 33 45.594 -2.167 18.247 1.00 0.00 H new ATOM 0 HD21 ASN A 33 49.335 -2.313 17.118 1.00 0.00 H new ATOM 0 HD22 ASN A 33 48.075 -1.155 16.678 1.00 0.00 H new ATOM 491 N GLN A 34 42.876 -3.799 15.748 1.00 0.00 N ATOM 492 CA GLN A 34 41.490 -3.432 15.489 1.00 0.00 C ATOM 493 C GLN A 34 41.413 -2.102 14.767 1.00 0.00 C ATOM 494 O GLN A 34 40.474 -1.329 14.952 1.00 0.00 O ATOM 495 CB GLN A 34 40.713 -3.308 16.778 1.00 0.00 C ATOM 496 CG GLN A 34 40.588 -4.601 17.556 1.00 0.00 C ATOM 497 CD GLN A 34 39.873 -4.413 18.879 1.00 0.00 C ATOM 498 OE1 GLN A 34 39.719 -3.290 19.359 1.00 0.00 O ATOM 499 NE2 GLN A 34 39.435 -5.512 19.480 1.00 0.00 N ATOM 0 H GLN A 34 43.191 -4.628 15.244 1.00 0.00 H new ATOM 0 HA GLN A 34 41.060 -4.220 14.871 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.196 -2.563 17.410 1.00 0.00 H new ATOM 0 HB3 GLN A 34 39.714 -2.935 16.552 1.00 0.00 H new ATOM 0 HG2 GLN A 34 40.048 -5.333 16.955 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.582 -5.010 17.738 1.00 0.00 H new ATOM 0 HE21 GLN A 34 39.584 -6.424 19.047 1.00 0.00 H new ATOM 0 HE22 GLN A 34 38.950 -5.445 20.375 1.00 0.00 H new ATOM 508 N LYS A 35 42.405 -1.850 13.948 1.00 0.00 N ATOM 509 CA LYS A 35 42.474 -0.618 13.185 1.00 0.00 C ATOM 510 C LYS A 35 42.970 -0.910 11.787 1.00 0.00 C ATOM 511 O LYS A 35 43.623 -1.924 11.549 1.00 0.00 O ATOM 512 CB LYS A 35 43.394 0.392 13.870 1.00 0.00 C ATOM 513 CG LYS A 35 42.918 0.809 15.252 1.00 0.00 C ATOM 514 CD LYS A 35 43.818 1.877 15.851 1.00 0.00 C ATOM 515 CE LYS A 35 43.501 2.116 17.318 1.00 0.00 C ATOM 516 NZ LYS A 35 42.607 3.289 17.512 1.00 0.00 N ATOM 0 H LYS A 35 43.186 -2.487 13.789 1.00 0.00 H new ATOM 0 HA LYS A 35 41.475 -0.186 13.129 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.393 -0.037 13.953 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.479 1.278 13.241 1.00 0.00 H new ATOM 0 HG2 LYS A 35 41.897 1.186 15.188 1.00 0.00 H new ATOM 0 HG3 LYS A 35 42.897 -0.061 15.909 1.00 0.00 H new ATOM 0 HD2 LYS A 35 44.860 1.575 15.748 1.00 0.00 H new ATOM 0 HD3 LYS A 35 43.699 2.807 15.296 1.00 0.00 H new ATOM 0 HE2 LYS A 35 43.028 1.227 17.736 1.00 0.00 H new ATOM 0 HE3 LYS A 35 44.429 2.273 17.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 42.416 3.416 18.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 43.068 4.142 17.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 41.711 3.130 17.009 1.00 0.00 H new ATOM 530 N ALA A 36 42.662 -0.029 10.858 1.00 0.00 N ATOM 531 CA ALA A 36 43.090 -0.223 9.490 1.00 0.00 C ATOM 532 C ALA A 36 44.559 0.099 9.326 1.00 0.00 C ATOM 533 O ALA A 36 44.934 1.256 9.130 1.00 0.00 O ATOM 534 CB ALA A 36 42.275 0.639 8.559 1.00 0.00 C ATOM 0 H ALA A 36 42.122 0.820 11.023 1.00 0.00 H new ATOM 0 HA ALA A 36 42.936 -1.272 9.239 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.608 0.483 7.533 1.00 0.00 H new ATOM 0 HB2 ALA A 36 41.222 0.371 8.643 1.00 0.00 H new ATOM 0 HB3 ALA A 36 42.405 1.688 8.827 1.00 0.00 H new ATOM 540 N GLU A 37 45.389 -0.923 9.408 1.00 0.00 N ATOM 541 CA GLU A 37 46.813 -0.732 9.266 1.00 0.00 C ATOM 542 C GLU A 37 47.149 -0.352 7.834 1.00 0.00 C ATOM 543 O GLU A 37 47.805 -1.109 7.120 1.00 0.00 O ATOM 544 CB GLU A 37 47.556 -2.004 9.628 1.00 0.00 C ATOM 545 CG GLU A 37 49.000 -1.789 10.042 1.00 0.00 C ATOM 546 CD GLU A 37 49.742 -3.095 10.232 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.144 -4.161 9.973 1.00 0.00 O ATOM 548 OE2 GLU A 37 50.921 -3.052 10.642 1.00 0.00 O ATOM 0 H GLU A 37 45.101 -1.888 9.571 1.00 0.00 H new ATOM 0 HA GLU A 37 47.119 0.069 9.939 1.00 0.00 H new ATOM 0 HB2 GLU A 37 47.027 -2.500 10.442 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.532 -2.680 8.773 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.508 -1.192 9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 37 49.029 -1.219 10.970 1.00 0.00 H new ATOM 555 N CYS A 38 46.666 0.799 7.415 1.00 0.00 N ATOM 556 CA CYS A 38 46.887 1.260 6.045 1.00 0.00 C ATOM 557 C CYS A 38 48.313 1.679 5.774 1.00 0.00 C ATOM 558 O CYS A 38 49.010 2.244 6.621 1.00 0.00 O ATOM 559 CB CYS A 38 45.944 2.396 5.671 1.00 0.00 C ATOM 560 SG CYS A 38 44.312 2.327 6.462 1.00 0.00 S ATOM 0 H CYS A 38 46.119 1.436 7.994 1.00 0.00 H new ATOM 0 HA CYS A 38 46.675 0.394 5.419 1.00 0.00 H new ATOM 0 HB2 CYS A 38 46.418 3.343 5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.808 2.394 4.590 1.00 0.00 H new ATOM 565 N LYS A 39 48.715 1.385 4.550 1.00 0.00 N ATOM 566 CA LYS A 39 50.034 1.695 4.052 1.00 0.00 C ATOM 567 C LYS A 39 49.900 2.194 2.623 1.00 0.00 C ATOM 568 O LYS A 39 49.112 1.649 1.846 1.00 0.00 O ATOM 569 CB LYS A 39 50.889 0.437 4.105 1.00 20.00 C ATOM 570 CG LYS A 39 50.912 -0.196 5.484 1.00 20.00 C ATOM 571 CD LYS A 39 51.581 -1.554 5.462 1.00 20.00 C ATOM 572 CE LYS A 39 51.580 -2.191 6.841 1.00 20.00 C ATOM 573 NZ LYS A 39 52.764 -1.779 7.642 1.00 20.00 N ATOM 0 H LYS A 39 48.120 0.916 3.867 1.00 0.00 H new ATOM 0 HA LYS A 39 50.510 2.466 4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.509 -0.286 3.384 1.00 20.00 H new ATOM 0 HB3 LYS A 39 51.908 0.682 3.805 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.440 0.459 6.177 1.00 20.00 H new ATOM 0 HG3 LYS A 39 49.892 -0.298 5.855 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.064 -2.205 4.758 1.00 20.00 H new ATOM 0 HD3 LYS A 39 52.606 -1.451 5.107 1.00 20.00 H new ATOM 0 HE2 LYS A 39 50.669 -1.911 7.370 1.00 20.00 H new ATOM 0 HE3 LYS A 39 51.570 -3.276 6.740 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 52.727 -2.235 8.576 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 53.634 -2.068 7.150 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 52.761 -0.746 7.760 1.00 20.00 H new ATOM 587 N GLN A 40 50.643 3.229 2.271 1.00 0.00 N ATOM 588 CA GLN A 40 50.556 3.771 0.927 1.00 0.00 C ATOM 589 C GLN A 40 51.872 3.629 0.176 1.00 0.00 C ATOM 590 O GLN A 40 52.954 3.704 0.759 1.00 0.00 O ATOM 591 CB GLN A 40 50.111 5.235 0.959 1.00 0.00 C ATOM 592 CG GLN A 40 49.993 5.863 -0.420 1.00 0.00 C ATOM 593 CD GLN A 40 49.683 7.346 -0.364 1.00 0.00 C ATOM 594 OE1 GLN A 40 50.324 8.099 0.367 1.00 0.00 O ATOM 595 NE2 GLN A 40 48.696 7.775 -1.141 1.00 0.00 N ATOM 0 H GLN A 40 51.303 3.704 2.886 1.00 0.00 H new ATOM 0 HA GLN A 40 49.805 3.191 0.390 1.00 0.00 H new ATOM 0 HB2 GLN A 40 49.147 5.303 1.464 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.823 5.810 1.552 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.925 5.711 -0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 40 49.210 5.353 -0.981 1.00 0.00 H new ATOM 0 HE21 GLN A 40 48.190 7.116 -1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 40 48.444 8.763 -1.147 1.00 0.00 H new ATOM 604 N GLU A 41 51.757 3.427 -1.127 1.00 0.00 N ATOM 605 CA GLU A 41 52.892 3.275 -1.995 1.00 0.00 C ATOM 606 C GLU A 41 53.170 4.563 -2.738 1.00 0.00 C ATOM 607 O GLU A 41 52.257 5.263 -3.177 1.00 0.00 O ATOM 608 CB GLU A 41 52.651 2.158 -3.007 1.00 0.00 C ATOM 609 CG GLU A 41 53.718 2.098 -4.086 1.00 0.00 C ATOM 610 CD GLU A 41 55.036 1.557 -3.571 1.00 0.00 C ATOM 611 OE1 GLU A 41 55.036 0.901 -2.507 1.00 0.00 O ATOM 612 OE2 GLU A 41 56.071 1.795 -4.227 1.00 0.00 O ATOM 0 H GLU A 41 50.859 3.365 -1.607 1.00 0.00 H new ATOM 0 HA GLU A 41 53.752 3.021 -1.376 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.616 1.202 -2.484 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.677 2.302 -3.474 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.367 1.470 -4.905 1.00 0.00 H new ATOM 0 HG3 GLU A 41 53.874 3.097 -4.494 1.00 0.00 H new ATOM 619 N LYS A 42 54.437 4.849 -2.878 1.00 0.00 N ATOM 620 CA LYS A 42 54.885 6.039 -3.582 1.00 0.00 C ATOM 621 C LYS A 42 55.899 5.685 -4.650 1.00 0.00 C ATOM 622 O LYS A 42 56.871 4.968 -4.404 1.00 0.00 O ATOM 623 CB LYS A 42 55.478 7.055 -2.619 1.00 0.00 C ATOM 624 CG LYS A 42 55.831 8.381 -3.271 1.00 0.00 C ATOM 625 CD LYS A 42 56.434 9.351 -2.268 1.00 0.00 C ATOM 626 CE LYS A 42 56.668 10.719 -2.890 1.00 0.00 C ATOM 627 NZ LYS A 42 57.555 10.641 -4.082 1.00 0.00 N ATOM 0 H LYS A 42 55.193 4.270 -2.511 1.00 0.00 H new ATOM 0 HA LYS A 42 54.013 6.485 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.768 7.235 -1.812 1.00 0.00 H new ATOM 0 HB3 LYS A 42 56.375 6.633 -2.166 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.537 8.211 -4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.936 8.821 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 42 55.769 9.449 -1.410 1.00 0.00 H new ATOM 0 HD3 LYS A 42 57.378 8.952 -1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 42 55.712 11.156 -3.177 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.113 11.384 -2.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.827 11.601 -4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 58.409 10.096 -3.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 57.050 10.171 -4.860 1.00 0.00 H new ATOM 641 N CYS A 43 55.648 6.189 -5.838 1.00 0.00 N ATOM 642 CA CYS A 43 56.515 5.938 -6.980 1.00 0.00 C ATOM 643 C CYS A 43 56.952 7.242 -7.643 1.00 0.00 C ATOM 644 O CYS A 43 56.242 8.246 -7.601 1.00 0.00 O ATOM 645 CB CYS A 43 55.786 5.057 -7.995 1.00 0.00 C ATOM 646 SG CYS A 43 55.008 3.572 -7.277 1.00 0.00 S ATOM 0 H CYS A 43 54.844 6.781 -6.045 1.00 0.00 H new ATOM 0 HA CYS A 43 57.409 5.426 -6.624 1.00 0.00 H new ATOM 0 HB2 CYS A 43 55.018 5.652 -8.490 1.00 0.00 H new ATOM 0 HB3 CYS A 43 56.494 4.747 -8.764 1.00 0.00 H new ATOM 0 HG CYS A 43 54.416 2.895 -8.216 1.00 0.00 H new