USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 368 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 11 CYS SG : rot 143:sc= -46.2! USER MOD Set 1.2: A 13 CYS SG : rot -85:sc= -37.4! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -25.7! C(o=-1.5e+02!,f=-2.1e+02!) USER MOD Set 1.4: A 37 CYS SG : rot -127:sc= -42.1! USER MOD Set 2.1: A 29 CYS SG : rot -158:sc= -54.1! USER MOD Set 2.2: A 31 ASN : amide:sc= -8.82! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 2.3: A 33 TYR OH : rot 41:sc= -4.17! USER MOD Set 2.4: A 53 CYS SG : rot -156:sc= -46.5! USER MOD Set 2.5: A 56 CYS SG : rot 26:sc= -46.7! USER MOD Single : A 10 TYR OH : rot 150:sc= -0.0956 USER MOD Single : A 14 LYS NZ :NH3+ -152:sc= -0.135 (180deg=-0.798) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.573 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.763 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= -10.2! C(o=-10!,f=-7.3!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -26:sc= -0.947 USER MOD Single : A 55 GLN : amide:sc=-0.000536 K(o=-0.00054,f=-1.3) USER MOD Single : B 3 THR OG1 : rot 120:sc= -1.17 USER MOD ----------------------------------------------------------------- ATOM 127 N TYR A 10 0.162 6.423 -19.038 1.00 25.00 N ATOM 128 CA TYR A 10 0.476 5.254 -18.242 1.00 25.00 C ATOM 129 C TYR A 10 0.986 4.133 -19.146 1.00 25.00 C ATOM 130 O TYR A 10 2.168 4.055 -19.484 1.00 25.00 O ATOM 131 CB TYR A 10 -0.812 4.806 -17.551 1.00 25.00 C ATOM 132 CG TYR A 10 -1.567 6.021 -17.066 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.931 6.989 -16.281 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.911 6.177 -17.399 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.632 8.104 -15.832 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.607 7.294 -16.950 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.973 8.260 -16.168 1.00 25.00 C ATOM 138 OH TYR A 10 -3.674 9.364 -15.726 1.00 25.00 O ATOM 0 HA TYR A 10 1.248 5.488 -17.509 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.429 4.233 -18.243 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.579 4.150 -16.712 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.111 6.870 -16.022 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.410 5.434 -18.003 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.136 8.846 -15.224 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.648 7.415 -17.209 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.375 9.587 -16.373 1.00 25.00 H new ATOM 148 N CYS A 11 0.052 3.287 -19.515 1.00 16.66 N ATOM 149 CA CYS A 11 0.276 2.147 -20.368 1.00 16.66 C ATOM 150 C CYS A 11 1.286 2.436 -21.451 1.00 16.66 C ATOM 151 O CYS A 11 1.140 3.366 -22.243 1.00 16.66 O ATOM 152 CB CYS A 11 -1.085 1.800 -20.985 1.00 16.66 C ATOM 153 SG CYS A 11 -0.964 0.527 -22.300 1.00 16.66 S ATOM 0 H CYS A 11 -0.919 3.379 -19.217 1.00 16.66 H new ATOM 0 HA CYS A 11 0.685 1.319 -19.789 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.754 1.444 -20.202 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.532 2.703 -21.400 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.994 -0.263 -22.235 1.00 16.66 H new ATOM 158 N ILE A 12 2.301 1.582 -21.491 1.00 16.66 N ATOM 159 CA ILE A 12 3.336 1.684 -22.490 1.00 16.66 C ATOM 160 C ILE A 12 2.651 1.706 -23.845 1.00 16.66 C ATOM 161 O ILE A 12 3.269 1.909 -24.889 1.00 16.66 O ATOM 162 CB ILE A 12 4.278 0.474 -22.349 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.573 -0.798 -22.845 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.634 0.291 -20.865 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.543 -1.982 -22.817 1.00 50.00 C ATOM 0 H ILE A 12 2.422 0.810 -20.836 1.00 16.66 H new ATOM 0 HA ILE A 12 3.934 2.588 -22.374 1.00 16.66 H new ATOM 0 HB ILE A 12 5.177 0.647 -22.940 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.708 -1.012 -22.217 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.202 -0.646 -23.859 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.301 -0.564 -20.754 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.130 1.189 -20.496 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.724 0.118 -20.291 1.00 50.00 H new ATOM 0 HD11 ILE A 12 4.033 -2.878 -23.170 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.395 -1.770 -23.464 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.893 -2.142 -21.797 1.00 50.00 H new ATOM 177 N CYS A 13 1.340 1.485 -23.780 1.00 16.66 N ATOM 178 CA CYS A 13 0.487 1.459 -24.947 1.00 16.66 C ATOM 179 C CYS A 13 -0.030 2.870 -25.284 1.00 16.66 C ATOM 180 O CYS A 13 -0.485 3.106 -26.401 1.00 16.66 O ATOM 181 CB CYS A 13 -0.683 0.490 -24.690 1.00 16.66 C ATOM 182 SG CYS A 13 -0.863 0.149 -22.880 1.00 16.66 S ATOM 0 H CYS A 13 0.844 1.318 -22.905 1.00 16.66 H new ATOM 0 HA CYS A 13 1.061 1.112 -25.806 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.608 0.917 -25.079 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.513 -0.444 -25.226 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.061 -0.815 -22.538 1.00 16.66 H new ATOM 187 N LYS A 14 0.073 3.806 -24.323 1.00 16.66 N ATOM 188 CA LYS A 14 -0.353 5.197 -24.542 1.00 16.66 C ATOM 189 C LYS A 14 -1.867 5.384 -24.393 1.00 16.66 C ATOM 190 O LYS A 14 -2.584 5.468 -25.390 1.00 16.66 O ATOM 191 CB LYS A 14 0.080 5.674 -25.933 1.00 25.00 C ATOM 192 CG LYS A 14 1.598 5.538 -26.072 1.00 25.00 C ATOM 193 CD LYS A 14 2.039 6.097 -27.426 1.00 25.00 C ATOM 194 CE LYS A 14 3.536 5.844 -27.617 1.00 25.00 C ATOM 195 NZ LYS A 14 4.276 6.313 -26.411 1.00 25.00 N ATOM 0 H LYS A 14 0.446 3.624 -23.391 1.00 16.66 H new ATOM 0 HA LYS A 14 0.132 5.795 -23.770 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.420 5.086 -26.702 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -0.218 6.712 -26.082 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.097 6.075 -25.265 1.00 25.00 H new ATOM 0 HG3 LYS A 14 1.889 4.491 -25.987 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.474 5.624 -28.229 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.830 7.166 -27.476 1.00 25.00 H new ATOM 0 HE2 LYS A 14 3.719 4.782 -27.779 1.00 25.00 H new ATOM 0 HE3 LYS A 14 3.894 6.368 -28.503 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.241 6.591 -26.682 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 3.783 7.130 -25.998 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 4.321 5.545 -25.711 1.00 25.00 H new ATOM 208 N THR A 15 -2.349 5.468 -23.148 1.00 25.00 N ATOM 209 CA THR A 15 -3.783 5.668 -22.911 1.00 25.00 C ATOM 210 C THR A 15 -4.039 6.425 -21.597 1.00 25.00 C ATOM 211 O THR A 15 -3.319 6.239 -20.616 1.00 25.00 O ATOM 212 CB THR A 15 -4.504 4.308 -22.892 1.00 50.00 C ATOM 213 OG1 THR A 15 -5.756 4.433 -23.550 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.731 3.842 -21.449 1.00 50.00 C ATOM 0 H THR A 15 -1.780 5.402 -22.304 1.00 25.00 H new ATOM 0 HA THR A 15 -4.178 6.277 -23.724 1.00 25.00 H new ATOM 0 HB THR A 15 -3.885 3.572 -23.405 1.00 50.00 H new ATOM 0 HG1 THR A 15 -6.218 3.569 -23.542 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.242 2.879 -21.454 1.00 50.00 H new ATOM 0 HG22 THR A 15 -3.770 3.741 -20.944 1.00 50.00 H new ATOM 0 HG23 THR A 15 -5.342 4.574 -20.922 1.00 50.00 H new ATOM 222 N PRO A 16 -5.066 7.251 -21.563 1.00 50.00 N ATOM 223 CA PRO A 16 -5.449 8.032 -20.345 1.00 50.00 C ATOM 224 C PRO A 16 -6.100 7.143 -19.287 1.00 50.00 C ATOM 225 O PRO A 16 -6.390 5.975 -19.546 1.00 50.00 O ATOM 226 CB PRO A 16 -6.443 9.066 -20.878 1.00 50.00 C ATOM 227 CG PRO A 16 -7.058 8.422 -22.076 1.00 50.00 C ATOM 228 CD PRO A 16 -5.973 7.533 -22.688 1.00 50.00 C ATOM 0 HA PRO A 16 -4.587 8.482 -19.852 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.197 9.312 -20.130 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.942 9.997 -21.143 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.931 7.833 -21.796 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.395 9.172 -22.791 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.394 6.616 -23.100 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.454 8.040 -23.502 1.00 50.00 H new ATOM 236 N TYR A 17 -6.311 7.680 -18.087 1.00 25.00 N ATOM 237 CA TYR A 17 -6.900 6.887 -17.021 1.00 25.00 C ATOM 238 C TYR A 17 -8.374 6.676 -17.245 1.00 25.00 C ATOM 239 O TYR A 17 -9.137 7.619 -17.461 1.00 25.00 O ATOM 240 CB TYR A 17 -6.724 7.560 -15.661 1.00 25.00 C ATOM 241 CG TYR A 17 -6.924 6.567 -14.518 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.180 5.200 -14.754 1.00 25.00 C ATOM 243 CD2 TYR A 17 -6.840 7.026 -13.200 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.351 4.319 -13.680 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.015 6.137 -12.134 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.270 4.789 -12.371 1.00 50.00 C ATOM 247 OH TYR A 17 -7.440 3.920 -11.313 1.00 50.00 O ATOM 0 H TYR A 17 -6.087 8.643 -17.835 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.381 5.929 -17.030 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.727 7.996 -15.596 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.437 8.378 -15.563 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.244 4.832 -15.767 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.640 8.069 -13.004 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.546 3.273 -13.866 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -6.952 6.499 -11.119 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.351 4.411 -10.469 1.00 50.00 H new ATOM 257 N ASP A 18 -8.760 5.431 -17.157 1.00 25.00 N ATOM 258 CA ASP A 18 -10.143 5.053 -17.310 1.00 25.00 C ATOM 259 C ASP A 18 -10.473 3.961 -16.307 1.00 25.00 C ATOM 260 O ASP A 18 -9.870 2.888 -16.325 1.00 25.00 O ATOM 261 CB ASP A 18 -10.376 4.564 -18.733 1.00 50.00 C ATOM 262 CG ASP A 18 -10.511 5.748 -19.687 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.601 5.513 -20.881 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.526 6.871 -19.211 1.00 50.00 O ATOM 0 H ASP A 18 -8.128 4.651 -16.978 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.791 5.909 -17.125 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.547 3.929 -19.046 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.278 3.953 -18.771 1.00 50.00 H new ATOM 270 N GLU A 19 -11.429 4.235 -15.426 1.00 25.00 N ATOM 271 CA GLU A 19 -11.817 3.255 -14.422 1.00 25.00 C ATOM 272 C GLU A 19 -12.215 1.954 -15.107 1.00 25.00 C ATOM 273 O GLU A 19 -12.618 0.989 -14.460 1.00 25.00 O ATOM 274 CB GLU A 19 -12.981 3.788 -13.586 1.00 50.00 C ATOM 275 CG GLU A 19 -12.557 5.081 -12.887 1.00 50.00 C ATOM 276 CD GLU A 19 -13.689 5.586 -11.999 1.00 50.00 C ATOM 277 OE1 GLU A 19 -13.596 5.408 -10.795 1.00 50.00 O ATOM 278 OE2 GLU A 19 -14.632 6.144 -12.535 1.00 50.00 O ATOM 0 H GLU A 19 -11.943 5.115 -15.387 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.972 3.068 -13.760 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.846 3.973 -14.223 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.283 3.045 -12.848 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.664 4.905 -12.288 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.299 5.838 -13.628 1.00 50.00 H new ATOM 286 N SER A 20 -12.064 1.940 -16.428 1.00 50.00 N ATOM 287 CA SER A 20 -12.370 0.759 -17.226 1.00 50.00 C ATOM 288 C SER A 20 -11.082 -0.013 -17.433 1.00 50.00 C ATOM 289 O SER A 20 -11.073 -1.237 -17.568 1.00 50.00 O ATOM 290 CB SER A 20 -12.959 1.165 -18.576 1.00 50.00 C ATOM 291 OG SER A 20 -14.159 1.897 -18.362 1.00 50.00 O ATOM 0 H SER A 20 -11.730 2.737 -16.970 1.00 50.00 H new ATOM 0 HA SER A 20 -13.105 0.141 -16.710 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.243 1.771 -19.131 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.162 0.280 -19.179 1.00 50.00 H new ATOM 0 HG SER A 20 -14.540 2.161 -19.226 1.00 50.00 H new ATOM 297 N LYS A 21 -9.991 0.739 -17.416 1.00 16.66 N ATOM 298 CA LYS A 21 -8.666 0.187 -17.557 1.00 16.66 C ATOM 299 C LYS A 21 -8.155 -0.142 -16.181 1.00 16.66 C ATOM 300 O LYS A 21 -8.223 0.685 -15.272 1.00 16.66 O ATOM 301 CB LYS A 21 -7.751 1.240 -18.181 1.00 16.66 C ATOM 302 CG LYS A 21 -7.115 0.712 -19.465 1.00 16.66 C ATOM 303 CD LYS A 21 -7.982 1.107 -20.677 1.00 25.00 C ATOM 304 CE LYS A 21 -9.093 0.073 -20.884 1.00 50.00 C ATOM 305 NZ LYS A 21 -9.902 0.447 -22.077 1.00 50.00 N ATOM 0 H LYS A 21 -10.008 1.753 -17.303 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.687 -0.702 -18.187 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.322 2.143 -18.397 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -6.972 1.518 -17.471 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.110 1.118 -19.577 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -7.017 -0.372 -19.414 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.417 2.094 -20.518 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -7.363 1.172 -21.572 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -8.661 -0.918 -21.020 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -9.729 0.025 -20.000 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -10.657 -0.254 -22.218 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -10.325 1.386 -21.929 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.290 0.471 -22.918 1.00 50.00 H new ATOM 318 N PHE A 22 -7.634 -1.331 -16.024 1.00 16.66 N ATOM 319 CA PHE A 22 -7.106 -1.720 -14.745 1.00 16.66 C ATOM 320 C PHE A 22 -5.610 -1.715 -14.815 1.00 16.66 C ATOM 321 O PHE A 22 -5.020 -2.064 -15.837 1.00 16.66 O ATOM 322 CB PHE A 22 -7.631 -3.051 -14.347 1.00 16.66 C ATOM 323 CG PHE A 22 -7.092 -4.055 -15.295 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.593 -4.110 -16.590 1.00 16.66 C ATOM 325 CD2 PHE A 22 -6.062 -4.892 -14.895 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.063 -5.013 -17.495 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.518 -5.794 -15.793 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.018 -5.860 -17.105 1.00 16.66 C ATOM 0 H PHE A 22 -7.565 -2.038 -16.756 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.423 -1.010 -13.982 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.331 -3.290 -13.327 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.721 -3.053 -14.368 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.394 -3.450 -16.889 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.685 -4.840 -13.884 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.455 -5.064 -18.500 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.712 -6.445 -15.487 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.598 -6.562 -17.810 1.00 16.66 H new ATOM 338 N TYR A 23 -5.009 -1.209 -13.768 1.00 16.66 N ATOM 339 CA TYR A 23 -3.587 -1.029 -13.763 1.00 16.66 C ATOM 340 C TYR A 23 -2.805 -1.806 -12.754 1.00 16.66 C ATOM 341 O TYR A 23 -3.302 -2.376 -11.780 1.00 16.66 O ATOM 342 CB TYR A 23 -3.336 0.421 -13.489 1.00 16.66 C ATOM 343 CG TYR A 23 -3.978 1.190 -14.574 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.307 1.570 -14.460 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.252 1.503 -15.708 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.907 2.275 -15.486 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.844 2.209 -16.730 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.175 2.602 -16.632 1.00 50.00 C ATOM 349 OH TYR A 23 -5.764 3.317 -17.655 1.00 50.00 O ATOM 0 H TYR A 23 -5.483 -0.917 -12.914 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.246 -1.395 -14.731 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.747 0.706 -12.521 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.266 0.626 -13.454 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.870 1.316 -13.574 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.221 1.194 -15.792 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.942 2.574 -15.403 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.273 2.459 -17.612 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.112 3.458 -18.373 1.00 50.00 H new ATOM 359 N ILE A 24 -1.535 -1.702 -13.022 1.00 16.66 N ATOM 360 CA ILE A 24 -0.479 -2.263 -12.205 1.00 16.66 C ATOM 361 C ILE A 24 0.670 -1.264 -12.244 1.00 16.66 C ATOM 362 O ILE A 24 1.060 -0.821 -13.332 1.00 16.66 O ATOM 363 CB ILE A 24 0.006 -3.632 -12.717 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.492 -3.511 -14.164 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.096 -4.703 -12.617 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.555 -2.819 -15.041 1.00 16.66 C ATOM 0 H ILE A 24 -1.186 -1.208 -13.843 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.852 -2.432 -11.195 1.00 16.66 H new ATOM 0 HB ILE A 24 0.833 -3.948 -12.082 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.424 -2.947 -14.192 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.707 -4.502 -14.563 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.714 -5.654 -12.988 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.401 -4.815 -11.577 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.955 -4.399 -13.216 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.183 -2.747 -16.063 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.478 -3.398 -15.031 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.750 -1.819 -14.654 1.00 16.66 H new ATOM 378 N GLY A 25 1.176 -0.864 -11.080 1.00 16.66 N ATOM 379 CA GLY A 25 2.240 0.129 -11.038 1.00 16.66 C ATOM 380 C GLY A 25 3.637 -0.485 -10.932 1.00 16.66 C ATOM 381 O GLY A 25 3.934 -1.249 -10.013 1.00 16.66 O ATOM 0 H GLY A 25 0.871 -1.207 -10.169 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.189 0.745 -11.936 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.076 0.791 -10.188 1.00 16.66 H new ATOM 385 N CYS A 26 4.489 -0.095 -11.873 1.00 16.66 N ATOM 386 CA CYS A 26 5.868 -0.525 -11.928 1.00 16.66 C ATOM 387 C CYS A 26 6.508 -0.382 -10.545 1.00 16.66 C ATOM 388 O CYS A 26 6.565 0.718 -9.995 1.00 16.66 O ATOM 389 CB CYS A 26 6.567 0.411 -12.926 1.00 16.66 C ATOM 390 SG CYS A 26 7.916 -0.438 -13.855 1.00 16.66 S ATOM 0 H CYS A 26 4.230 0.539 -12.628 1.00 16.66 H new ATOM 0 HA CYS A 26 5.952 -1.568 -12.233 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.833 0.800 -13.631 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.980 1.266 -12.391 1.00 16.66 H new ATOM 395 N ASP A 27 6.977 -1.488 -9.979 1.00 16.66 N ATOM 396 CA ASP A 27 7.587 -1.437 -8.657 1.00 16.66 C ATOM 397 C ASP A 27 8.696 -0.392 -8.619 1.00 16.66 C ATOM 398 O ASP A 27 8.808 0.360 -7.654 1.00 16.66 O ATOM 399 CB ASP A 27 8.155 -2.802 -8.277 1.00 25.00 C ATOM 400 CG ASP A 27 8.620 -2.788 -6.826 1.00 25.00 C ATOM 401 OD1 ASP A 27 8.391 -1.791 -6.161 1.00 25.00 O ATOM 402 OD2 ASP A 27 9.201 -3.772 -6.400 1.00 25.00 O ATOM 0 H ASP A 27 6.948 -2.414 -10.405 1.00 16.66 H new ATOM 0 HA ASP A 27 6.815 -1.161 -7.939 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.397 -3.572 -8.417 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.989 -3.053 -8.932 1.00 25.00 H new ATOM 408 N ARG A 28 9.505 -0.337 -9.678 1.00 16.66 N ATOM 409 CA ARG A 28 10.583 0.647 -9.736 1.00 16.66 C ATOM 410 C ARG A 28 10.344 1.652 -10.855 1.00 16.66 C ATOM 411 O ARG A 28 10.941 2.728 -10.852 1.00 16.66 O ATOM 412 CB ARG A 28 11.944 -0.026 -9.930 1.00 16.66 C ATOM 413 CG ARG A 28 11.904 -0.980 -11.128 1.00 16.66 C ATOM 414 CD ARG A 28 11.752 -2.428 -10.646 1.00 50.00 C ATOM 415 NE ARG A 28 12.682 -2.709 -9.557 1.00 50.00 N ATOM 416 CZ ARG A 28 12.769 -3.922 -9.022 1.00 50.00 C ATOM 417 NH1 ARG A 28 12.015 -4.890 -9.473 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.608 -4.149 -8.049 1.00 50.00 N ATOM 0 H ARG A 28 9.436 -0.949 -10.491 1.00 16.66 H new ATOM 0 HA ARG A 28 10.590 1.174 -8.782 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.712 0.731 -10.086 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.217 -0.575 -9.029 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.073 -0.718 -11.783 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.817 -0.878 -11.714 1.00 16.66 H new ATOM 0 HD2 ARG A 28 10.729 -2.600 -10.311 1.00 50.00 H new ATOM 0 HD3 ARG A 28 11.935 -3.113 -11.474 1.00 50.00 H new ATOM 0 HE ARG A 28 13.276 -1.961 -9.200 1.00 50.00 H new ATOM 0 HH11 ARG A 28 11.360 -4.714 -10.235 1.00 50.00 H new ATOM 0 HH12 ARG A 28 12.081 -5.822 -9.063 1.00 50.00 H new ATOM 0 HH21 ARG A 28 14.198 -3.395 -7.698 1.00 50.00 H new ATOM 0 HH22 ARG A 28 13.674 -5.081 -7.639 1.00 50.00 H new ATOM 431 N CYS A 29 9.463 1.327 -11.806 1.00 16.66 N ATOM 432 CA CYS A 29 9.188 2.256 -12.875 1.00 16.66 C ATOM 433 C CYS A 29 8.027 3.155 -12.452 1.00 16.66 C ATOM 434 O CYS A 29 7.584 4.031 -13.193 1.00 16.66 O ATOM 435 CB CYS A 29 8.864 1.507 -14.169 1.00 16.66 C ATOM 436 SG CYS A 29 8.575 -0.319 -13.888 1.00 16.66 S ATOM 0 H CYS A 29 8.946 0.448 -11.848 1.00 16.66 H new ATOM 0 HA CYS A 29 10.068 2.870 -13.069 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.977 1.946 -14.626 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.684 1.637 -14.875 1.00 16.66 H new ATOM 0 HG CYS A 29 8.766 -0.965 -15.000 1.00 16.66 H new ATOM 441 N GLN A 30 7.563 2.899 -11.233 1.00 16.66 N ATOM 442 CA GLN A 30 6.466 3.635 -10.612 1.00 16.66 C ATOM 443 C GLN A 30 5.417 4.142 -11.604 1.00 16.66 C ATOM 444 O GLN A 30 4.851 5.215 -11.398 1.00 16.66 O ATOM 445 CB GLN A 30 7.038 4.809 -9.809 1.00 16.66 C ATOM 446 CG GLN A 30 7.445 5.960 -10.740 1.00 16.66 C ATOM 447 CD GLN A 30 8.527 6.806 -10.078 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.229 7.637 -9.220 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.774 6.640 -10.426 1.00 16.66 N ATOM 0 H GLN A 30 7.944 2.163 -10.639 1.00 16.66 H new ATOM 0 HA GLN A 30 5.946 2.933 -9.961 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.296 5.160 -9.092 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.903 4.476 -9.236 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.811 5.562 -11.686 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.577 6.578 -10.969 1.00 16.66 H new ATOM 0 HE21 GLN A 30 10.018 5.951 -11.137 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.505 7.200 -9.987 1.00 16.66 H new ATOM 458 N ASN A 31 5.114 3.372 -12.653 1.00 16.66 N ATOM 459 CA ASN A 31 4.091 3.794 -13.590 1.00 16.66 C ATOM 460 C ASN A 31 3.161 2.656 -13.936 1.00 16.66 C ATOM 461 O ASN A 31 3.348 1.531 -13.478 1.00 16.66 O ATOM 462 CB ASN A 31 4.661 4.450 -14.813 1.00 16.66 C ATOM 463 CG ASN A 31 5.673 3.550 -15.503 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.305 2.522 -16.060 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.935 3.882 -15.508 1.00 50.00 N ATOM 0 H ASN A 31 5.554 2.477 -12.865 1.00 16.66 H new ATOM 0 HA ASN A 31 3.499 4.560 -13.088 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.856 4.693 -15.506 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.137 5.390 -14.535 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.617 3.286 -15.976 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.239 4.738 -15.044 1.00 50.00 H new ATOM 472 N TRP A 32 2.091 2.986 -14.640 1.00 16.66 N ATOM 473 CA TRP A 32 1.050 2.008 -14.906 1.00 16.66 C ATOM 474 C TRP A 32 0.751 1.684 -16.358 1.00 16.66 C ATOM 475 O TRP A 32 0.869 2.519 -17.250 1.00 16.66 O ATOM 476 CB TRP A 32 -0.203 2.621 -14.377 1.00 16.66 C ATOM 477 CG TRP A 32 0.229 3.867 -13.773 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.411 5.041 -14.380 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.656 4.012 -12.458 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.870 5.945 -13.450 1.00 16.66 N ATOM 481 CE2 TRP A 32 1.051 5.333 -12.234 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.702 3.105 -11.439 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.497 5.731 -11.000 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.141 3.483 -10.220 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.545 4.791 -9.980 1.00 16.66 C ATOM 0 H TRP A 32 1.921 3.912 -15.033 1.00 16.66 H new ATOM 0 HA TRP A 32 1.393 1.076 -14.457 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.926 2.796 -15.174 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.685 1.972 -13.646 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.229 5.247 -15.424 1.00 16.66 H new ATOM 0 HE1 TRP A 32 1.051 6.931 -13.637 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.387 2.086 -11.608 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.804 6.752 -10.826 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.179 2.759 -9.420 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.896 5.076 -8.999 1.00 16.66 H new ATOM 496 N TYR A 33 0.261 0.470 -16.537 1.00 16.66 N ATOM 497 CA TYR A 33 -0.200 0.001 -17.847 1.00 16.66 C ATOM 498 C TYR A 33 -1.447 -0.867 -17.689 1.00 16.66 C ATOM 499 O TYR A 33 -1.663 -1.434 -16.610 1.00 16.66 O ATOM 500 CB TYR A 33 0.893 -0.829 -18.526 1.00 16.66 C ATOM 501 CG TYR A 33 2.205 -0.501 -17.889 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.963 0.577 -18.351 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.656 -1.271 -16.821 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.177 0.883 -17.745 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.866 -0.970 -16.213 1.00 16.66 C ATOM 506 CZ TYR A 33 4.634 0.111 -16.673 1.00 50.00 C ATOM 507 OH TYR A 33 5.835 0.418 -16.074 1.00 50.00 O ATOM 0 H TYR A 33 0.169 -0.219 -15.790 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.434 0.873 -18.458 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.678 -1.893 -18.424 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.926 -0.611 -19.593 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.607 1.173 -19.178 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.065 -2.102 -16.466 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.765 1.715 -18.102 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.217 -1.568 -15.385 1.00 16.66 H new ATOM 0 HH TYR A 33 5.918 1.391 -15.987 1.00 50.00 H new ATOM 517 N HIS A 34 -2.246 -1.043 -18.767 1.00 16.66 N ATOM 518 CA HIS A 34 -3.361 -1.954 -18.643 1.00 16.66 C ATOM 519 C HIS A 34 -2.711 -3.310 -18.492 1.00 16.66 C ATOM 520 O HIS A 34 -1.650 -3.557 -19.078 1.00 16.66 O ATOM 521 CB HIS A 34 -4.307 -2.065 -19.869 1.00 16.66 C ATOM 522 CG HIS A 34 -4.345 -0.863 -20.785 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.242 -0.076 -21.137 1.00 16.66 N ATOM 524 CD2 HIS A 34 -5.399 -0.360 -21.494 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.695 0.850 -22.018 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.993 0.713 -22.265 1.00 16.66 N ATOM 0 H HIS A 34 -2.136 -0.588 -19.673 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.986 -1.597 -17.825 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.010 -2.935 -20.455 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.318 -2.254 -19.508 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -2.286 -0.179 -20.798 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -6.407 -0.746 -21.457 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.073 1.610 -22.467 1.00 16.66 H new ATOM 534 N GLY A 35 -3.309 -4.189 -17.737 1.00 16.66 N ATOM 535 CA GLY A 35 -2.705 -5.498 -17.576 1.00 16.66 C ATOM 536 C GLY A 35 -2.260 -6.053 -18.917 1.00 16.66 C ATOM 537 O GLY A 35 -1.113 -6.467 -19.079 1.00 16.66 O ATOM 0 H GLY A 35 -4.185 -4.040 -17.235 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.850 -5.429 -16.904 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.420 -6.179 -17.114 1.00 16.66 H new ATOM 541 N ARG A 36 -3.166 -6.050 -19.872 1.00 16.66 N ATOM 542 CA ARG A 36 -2.849 -6.548 -21.197 1.00 16.66 C ATOM 543 C ARG A 36 -2.001 -5.544 -21.942 1.00 16.66 C ATOM 544 O ARG A 36 -1.339 -5.884 -22.923 1.00 16.66 O ATOM 545 CB ARG A 36 -4.125 -6.868 -21.990 1.00 16.66 C ATOM 546 CG ARG A 36 -5.149 -5.728 -21.851 1.00 16.66 C ATOM 547 CD ARG A 36 -4.999 -4.748 -23.016 1.00 50.00 C ATOM 548 NE ARG A 36 -5.329 -5.406 -24.275 1.00 50.00 N ATOM 549 CZ ARG A 36 -6.592 -5.594 -24.642 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.563 -5.188 -23.871 1.00 50.00 N ATOM 551 NH2 ARG A 36 -6.860 -6.186 -25.775 1.00 50.00 N ATOM 0 H ARG A 36 -4.121 -5.711 -19.759 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.284 -7.474 -21.086 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -3.879 -7.017 -23.041 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.559 -7.800 -21.630 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.160 -6.135 -21.835 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.000 -5.207 -20.905 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.653 -3.889 -22.864 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -3.978 -4.369 -23.052 1.00 50.00 H new ATOM 0 HE ARG A 36 -4.577 -5.728 -24.884 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.353 -4.726 -22.986 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.533 -5.332 -24.153 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -6.100 -6.503 -26.377 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -7.829 -6.331 -26.058 1.00 50.00 H new ATOM 564 N CYS A 37 -2.015 -4.303 -21.479 1.00 16.66 N ATOM 565 CA CYS A 37 -1.228 -3.281 -22.134 1.00 16.66 C ATOM 566 C CYS A 37 0.184 -3.804 -22.310 1.00 16.66 C ATOM 567 O CYS A 37 0.890 -3.444 -23.253 1.00 16.66 O ATOM 568 CB CYS A 37 -1.204 -2.007 -21.294 1.00 16.66 C ATOM 569 SG CYS A 37 -0.945 -0.537 -22.359 1.00 16.66 S ATOM 0 H CYS A 37 -2.551 -3.988 -20.670 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.668 -3.044 -23.103 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.142 -1.907 -20.748 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.409 -2.069 -20.551 1.00 16.66 H new ATOM 0 HG CYS A 37 0.057 0.156 -21.905 1.00 16.66 H new ATOM 574 N VAL A 38 0.576 -4.671 -21.384 1.00 16.66 N ATOM 575 CA VAL A 38 1.901 -5.273 -21.414 1.00 16.66 C ATOM 576 C VAL A 38 1.801 -6.781 -21.617 1.00 16.66 C ATOM 577 O VAL A 38 2.772 -7.513 -21.423 1.00 16.66 O ATOM 578 CB VAL A 38 2.642 -4.938 -20.126 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.619 -3.429 -19.946 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.954 -5.576 -18.922 1.00 16.66 C ATOM 0 H VAL A 38 -0.006 -4.972 -20.603 1.00 16.66 H new ATOM 0 HA VAL A 38 2.462 -4.865 -22.255 1.00 16.66 H new ATOM 0 HB VAL A 38 3.661 -5.318 -20.192 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.144 -3.164 -19.029 1.00 16.66 H new ATOM 0 HG12 VAL A 38 3.110 -2.954 -20.795 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.586 -3.086 -19.885 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.501 -5.323 -18.014 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.933 -5.203 -18.846 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.936 -6.659 -19.045 1.00 16.66 H new ATOM 590 N GLY A 39 0.623 -7.229 -22.040 1.00 16.66 N ATOM 591 CA GLY A 39 0.398 -8.649 -22.308 1.00 16.66 C ATOM 592 C GLY A 39 0.320 -9.473 -21.033 1.00 16.66 C ATOM 593 O GLY A 39 0.946 -10.527 -20.932 1.00 16.66 O ATOM 0 H GLY A 39 -0.189 -6.634 -22.205 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.528 -8.768 -22.871 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.204 -9.030 -22.935 1.00 16.66 H new ATOM 597 N ILE A 40 -0.437 -8.990 -20.059 1.00 16.66 N ATOM 598 CA ILE A 40 -0.567 -9.699 -18.794 1.00 16.66 C ATOM 599 C ILE A 40 -2.016 -10.071 -18.510 1.00 16.66 C ATOM 600 O ILE A 40 -2.938 -9.583 -19.165 1.00 16.66 O ATOM 601 CB ILE A 40 -0.027 -8.823 -17.658 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.909 -9.660 -16.780 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.180 -8.267 -16.818 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.140 -8.946 -15.455 1.00 16.66 C ATOM 0 H ILE A 40 -0.966 -8.120 -20.118 1.00 16.66 H new ATOM 0 HA ILE A 40 0.011 -10.621 -18.861 1.00 16.66 H new ATOM 0 HB ILE A 40 0.523 -7.983 -18.082 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.475 -10.644 -16.604 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.859 -9.817 -17.290 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.780 -7.647 -16.016 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.833 -7.665 -17.450 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.749 -9.092 -16.390 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.806 -9.543 -14.831 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.592 -7.972 -15.641 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.187 -8.812 -14.943 1.00 16.66 H new ATOM 616 N LEU A 41 -2.204 -10.927 -17.512 1.00 16.66 N ATOM 617 CA LEU A 41 -3.539 -11.343 -17.125 1.00 16.66 C ATOM 618 C LEU A 41 -4.353 -10.151 -16.676 1.00 16.66 C ATOM 619 O LEU A 41 -3.821 -9.067 -16.438 1.00 16.66 O ATOM 620 CB LEU A 41 -3.526 -12.373 -16.009 1.00 25.00 C ATOM 621 CG LEU A 41 -2.675 -13.584 -16.406 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.743 -14.639 -15.299 1.00 50.00 C ATOM 623 CD2 LEU A 41 -3.207 -14.190 -17.712 1.00 50.00 C ATOM 0 H LEU A 41 -1.452 -11.342 -16.962 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.988 -11.800 -18.006 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -3.129 -11.925 -15.098 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.545 -12.693 -15.790 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.643 -13.264 -16.549 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -2.138 -15.501 -15.580 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -2.362 -14.216 -14.369 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.777 -14.952 -15.158 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.598 -15.050 -17.989 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -4.240 -14.507 -17.571 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.161 -13.443 -18.505 1.00 50.00 H new ATOM 635 N GLN A 42 -5.648 -10.356 -16.580 1.00 16.66 N ATOM 636 CA GLN A 42 -6.534 -9.288 -16.171 1.00 16.66 C ATOM 637 C GLN A 42 -6.507 -9.107 -14.668 1.00 16.66 C ATOM 638 O GLN A 42 -6.228 -8.022 -14.161 1.00 16.66 O ATOM 639 CB GLN A 42 -7.959 -9.594 -16.601 1.00 16.66 C ATOM 640 CG GLN A 42 -8.778 -8.322 -16.454 1.00 16.66 C ATOM 641 CD GLN A 42 -8.593 -7.457 -17.694 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.387 -6.552 -17.952 1.00 25.00 O ATOM 643 NE2 GLN A 42 -7.583 -7.693 -18.487 1.00 25.00 N ATOM 0 H GLN A 42 -6.108 -11.244 -16.778 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.190 -8.371 -16.649 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.979 -9.943 -17.634 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.379 -10.391 -15.987 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.832 -8.568 -16.322 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.464 -7.775 -15.565 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -6.928 -8.444 -18.269 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -7.449 -7.126 -19.325 1.00 25.00 H new ATOM 652 N SER A 43 -6.794 -10.189 -13.964 1.00 16.66 N ATOM 653 CA SER A 43 -6.797 -10.157 -12.518 1.00 16.66 C ATOM 654 C SER A 43 -5.381 -9.952 -12.026 1.00 16.66 C ATOM 655 O SER A 43 -5.156 -9.618 -10.865 1.00 16.66 O ATOM 656 CB SER A 43 -7.371 -11.457 -11.954 1.00 50.00 C ATOM 657 OG SER A 43 -8.748 -11.549 -12.295 1.00 50.00 O ATOM 0 H SER A 43 -7.026 -11.095 -14.371 1.00 16.66 H new ATOM 0 HA SER A 43 -7.425 -9.334 -12.177 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.827 -12.312 -12.355 1.00 50.00 H new ATOM 0 HB3 SER A 43 -7.250 -11.482 -10.871 1.00 50.00 H new ATOM 0 HG SER A 43 -9.119 -12.382 -11.936 1.00 50.00 H new ATOM 663 N GLU A 44 -4.427 -10.162 -12.933 1.00 16.66 N ATOM 664 CA GLU A 44 -3.020 -10.018 -12.600 1.00 16.66 C ATOM 665 C GLU A 44 -2.808 -8.796 -11.745 1.00 16.66 C ATOM 666 O GLU A 44 -1.801 -8.676 -11.070 1.00 16.66 O ATOM 667 CB GLU A 44 -2.172 -9.906 -13.865 1.00 16.66 C ATOM 668 CG GLU A 44 -1.081 -10.987 -13.862 1.00 16.66 C ATOM 669 CD GLU A 44 0.044 -10.596 -12.910 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.784 -11.478 -12.505 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.153 -9.421 -12.603 1.00 50.00 O ATOM 0 H GLU A 44 -4.608 -10.431 -13.900 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.712 -10.905 -12.047 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.803 -10.017 -14.747 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.716 -8.917 -13.921 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.507 -11.944 -13.560 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.686 -11.118 -14.869 1.00 16.66 H new ATOM 679 N ALA A 45 -3.760 -7.893 -11.789 1.00 16.66 N ATOM 680 CA ALA A 45 -3.675 -6.686 -11.009 1.00 16.66 C ATOM 681 C ALA A 45 -3.953 -6.979 -9.526 1.00 16.66 C ATOM 682 O ALA A 45 -3.250 -6.487 -8.646 1.00 16.66 O ATOM 683 CB ALA A 45 -4.684 -5.682 -11.569 1.00 25.00 C ATOM 0 H ALA A 45 -4.602 -7.974 -12.358 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.670 -6.270 -11.073 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.637 -4.758 -10.992 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.447 -5.471 -12.612 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.688 -6.100 -11.503 1.00 25.00 H new ATOM 689 N GLU A 46 -4.993 -7.768 -9.252 1.00 16.66 N ATOM 690 CA GLU A 46 -5.356 -8.084 -7.865 1.00 16.66 C ATOM 691 C GLU A 46 -4.613 -9.294 -7.291 1.00 16.66 C ATOM 692 O GLU A 46 -4.149 -9.257 -6.150 1.00 16.66 O ATOM 693 CB GLU A 46 -6.866 -8.325 -7.772 1.00 25.00 C ATOM 694 CG GLU A 46 -7.281 -8.452 -6.302 1.00 25.00 C ATOM 695 CD GLU A 46 -7.132 -7.106 -5.601 1.00 25.00 C ATOM 696 OE1 GLU A 46 -6.950 -7.105 -4.395 1.00 50.00 O ATOM 697 OE2 GLU A 46 -7.206 -6.096 -6.280 1.00 50.00 O ATOM 0 H GLU A 46 -5.592 -8.195 -9.958 1.00 16.66 H new ATOM 0 HA GLU A 46 -5.058 -7.223 -7.266 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.405 -7.502 -8.242 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.133 -9.232 -8.315 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -8.314 -8.794 -6.235 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.664 -9.201 -5.805 1.00 25.00 H new ATOM 705 N LEU A 47 -4.539 -10.367 -8.058 1.00 16.66 N ATOM 706 CA LEU A 47 -3.893 -11.597 -7.591 1.00 16.66 C ATOM 707 C LEU A 47 -2.459 -11.363 -7.139 1.00 16.66 C ATOM 708 O LEU A 47 -1.933 -12.118 -6.320 1.00 16.66 O ATOM 709 CB LEU A 47 -3.919 -12.640 -8.707 1.00 16.66 C ATOM 710 CG LEU A 47 -3.481 -11.977 -10.017 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.960 -11.756 -10.017 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.902 -12.843 -11.216 1.00 16.66 C ATOM 0 H LEU A 47 -4.915 -10.419 -9.005 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.451 -11.954 -6.725 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.254 -13.469 -8.464 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.921 -13.055 -8.812 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.971 -11.007 -10.103 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.661 -11.284 -10.953 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.686 -11.111 -9.182 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.453 -12.716 -9.916 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.585 -12.362 -12.141 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.434 -13.824 -11.139 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.986 -12.958 -11.219 1.00 16.66 H new ATOM 724 N ILE A 48 -1.825 -10.331 -7.663 1.00 16.66 N ATOM 725 CA ILE A 48 -0.449 -10.042 -7.283 1.00 16.66 C ATOM 726 C ILE A 48 -0.415 -9.194 -6.036 1.00 16.66 C ATOM 727 O ILE A 48 -1.443 -8.734 -5.538 1.00 16.66 O ATOM 728 CB ILE A 48 0.303 -9.297 -8.387 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.606 -8.229 -8.979 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.757 -10.258 -9.489 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.650 -7.015 -8.076 1.00 25.00 C ATOM 0 H ILE A 48 -2.230 -9.686 -8.342 1.00 16.66 H new ATOM 0 HA ILE A 48 0.037 -11.002 -7.107 1.00 16.66 H new ATOM 0 HB ILE A 48 1.190 -8.834 -7.954 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.246 -7.943 -9.967 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.611 -8.630 -9.110 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.289 -9.701 -10.261 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.419 -11.012 -9.064 1.00 25.00 H new ATOM 0 HG23 ILE A 48 -0.113 -10.745 -9.928 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.304 -6.260 -8.513 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -1.032 -7.304 -7.097 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.354 -6.606 -7.967 1.00 25.00 H new ATOM 743 N ASP A 49 0.784 -9.014 -5.539 1.00 25.00 N ATOM 744 CA ASP A 49 1.005 -8.247 -4.338 1.00 25.00 C ATOM 745 C ASP A 49 2.467 -7.843 -4.265 1.00 25.00 C ATOM 746 O ASP A 49 3.023 -7.606 -3.191 1.00 25.00 O ATOM 747 CB ASP A 49 0.613 -9.114 -3.164 1.00 25.00 C ATOM 748 CG ASP A 49 0.865 -8.384 -1.848 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.899 -8.628 -1.248 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.021 -7.592 -1.462 1.00 50.00 O ATOM 0 H ASP A 49 1.634 -9.395 -5.955 1.00 25.00 H new ATOM 0 HA ASP A 49 0.408 -7.335 -4.329 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.440 -9.384 -3.240 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.182 -10.043 -3.185 1.00 25.00 H new ATOM 756 N GLU A 50 3.067 -7.770 -5.443 1.00 16.66 N ATOM 757 CA GLU A 50 4.451 -7.401 -5.607 1.00 16.66 C ATOM 758 C GLU A 50 4.672 -7.202 -7.092 1.00 16.66 C ATOM 759 O GLU A 50 5.696 -7.598 -7.651 1.00 16.66 O ATOM 760 CB GLU A 50 5.367 -8.506 -5.074 1.00 50.00 C ATOM 761 CG GLU A 50 5.073 -9.816 -5.811 1.00 50.00 C ATOM 762 CD GLU A 50 5.865 -10.957 -5.184 1.00 50.00 C ATOM 763 OE1 GLU A 50 5.668 -12.088 -5.599 1.00 50.00 O ATOM 764 OE2 GLU A 50 6.656 -10.686 -4.296 1.00 50.00 O ATOM 0 H GLU A 50 2.591 -7.970 -6.323 1.00 16.66 H new ATOM 0 HA GLU A 50 4.683 -6.493 -5.050 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.411 -8.225 -5.213 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.211 -8.636 -4.003 1.00 50.00 H new ATOM 0 HG2 GLU A 50 4.006 -10.036 -5.767 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.335 -9.717 -6.864 1.00 50.00 H new ATOM 772 N TYR A 51 3.667 -6.604 -7.732 1.00 16.66 N ATOM 773 CA TYR A 51 3.711 -6.377 -9.154 1.00 16.66 C ATOM 774 C TYR A 51 4.790 -5.399 -9.523 1.00 16.66 C ATOM 775 O TYR A 51 5.088 -4.451 -8.795 1.00 16.66 O ATOM 776 CB TYR A 51 2.389 -5.824 -9.672 1.00 16.66 C ATOM 777 CG TYR A 51 2.618 -5.384 -11.094 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.108 -4.095 -11.349 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.378 -6.263 -12.153 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.353 -3.687 -12.663 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.621 -5.854 -13.467 1.00 16.66 C ATOM 782 CZ TYR A 51 3.108 -4.568 -13.724 1.00 16.66 C ATOM 783 OH TYR A 51 3.344 -4.168 -15.022 1.00 16.66 O ATOM 0 H TYR A 51 2.817 -6.272 -7.277 1.00 16.66 H new ATOM 0 HA TYR A 51 3.915 -7.347 -9.609 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.609 -6.584 -9.625 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.055 -4.987 -9.059 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.296 -3.417 -10.529 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.005 -7.257 -11.956 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.730 -2.694 -12.860 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.432 -6.532 -14.286 1.00 16.66 H new ATOM 0 HH TYR A 51 3.269 -3.193 -15.082 1.00 16.66 H new ATOM 793 N VAL A 52 5.337 -5.637 -10.690 1.00 16.66 N ATOM 794 CA VAL A 52 6.366 -4.786 -11.237 1.00 16.66 C ATOM 795 C VAL A 52 6.084 -4.532 -12.698 1.00 16.66 C ATOM 796 O VAL A 52 5.363 -5.296 -13.336 1.00 16.66 O ATOM 797 CB VAL A 52 7.747 -5.397 -11.101 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.762 -4.334 -11.548 1.00 50.00 C ATOM 799 CG2 VAL A 52 7.995 -5.834 -9.639 1.00 50.00 C ATOM 0 H VAL A 52 5.082 -6.424 -11.287 1.00 16.66 H new ATOM 0 HA VAL A 52 6.354 -3.854 -10.673 1.00 16.66 H new ATOM 0 HB VAL A 52 7.845 -6.288 -11.721 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.771 -4.737 -11.464 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.566 -4.057 -12.584 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.669 -3.453 -10.913 1.00 50.00 H new ATOM 0 HG21 VAL A 52 8.990 -6.271 -9.554 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.922 -4.967 -8.983 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.248 -6.573 -9.348 1.00 50.00 H new ATOM 809 N CYS A 53 6.661 -3.474 -13.234 1.00 16.66 N ATOM 810 CA CYS A 53 6.464 -3.155 -14.601 1.00 16.66 C ATOM 811 C CYS A 53 7.362 -4.006 -15.443 1.00 16.66 C ATOM 812 O CYS A 53 8.318 -4.603 -14.951 1.00 16.66 O ATOM 813 CB CYS A 53 6.704 -1.672 -14.861 1.00 16.66 C ATOM 814 SG CYS A 53 8.211 -1.008 -13.980 1.00 16.66 S ATOM 0 H CYS A 53 7.268 -2.830 -12.727 1.00 16.66 H new ATOM 0 HA CYS A 53 5.428 -3.362 -14.868 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.817 -1.511 -15.933 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.827 -1.107 -14.544 1.00 16.66 H new ATOM 0 HG CYS A 53 8.083 0.274 -13.807 1.00 16.66 H new ATOM 819 N PRO A 54 7.053 -4.111 -16.678 1.00 16.66 N ATOM 820 CA PRO A 54 7.826 -4.951 -17.605 1.00 16.66 C ATOM 821 C PRO A 54 9.072 -4.245 -18.127 1.00 16.66 C ATOM 822 O PRO A 54 10.091 -4.882 -18.396 1.00 16.66 O ATOM 823 CB PRO A 54 6.790 -5.203 -18.665 1.00 16.66 C ATOM 824 CG PRO A 54 6.082 -3.912 -18.794 1.00 16.66 C ATOM 825 CD PRO A 54 5.926 -3.438 -17.363 1.00 16.66 C ATOM 0 HA PRO A 54 8.242 -5.859 -17.168 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.249 -5.501 -19.608 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.109 -6.003 -18.374 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.653 -3.201 -19.391 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.115 -4.033 -19.282 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.994 -2.353 -17.285 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.963 -3.728 -16.942 1.00 16.66 H new ATOM 833 N GLN A 55 8.999 -2.924 -18.222 1.00 16.66 N ATOM 834 CA GLN A 55 10.145 -2.137 -18.660 1.00 16.66 C ATOM 835 C GLN A 55 11.044 -1.908 -17.458 1.00 16.66 C ATOM 836 O GLN A 55 12.223 -1.576 -17.584 1.00 16.66 O ATOM 837 CB GLN A 55 9.690 -0.792 -19.236 1.00 16.66 C ATOM 838 CG GLN A 55 8.904 -1.024 -20.529 1.00 16.66 C ATOM 839 CD GLN A 55 8.417 0.309 -21.088 1.00 50.00 C ATOM 840 OE1 GLN A 55 8.349 1.299 -20.361 1.00 50.00 O ATOM 841 NE2 GLN A 55 8.073 0.394 -22.345 1.00 50.00 N ATOM 0 H GLN A 55 8.166 -2.378 -18.004 1.00 16.66 H new ATOM 0 HA GLN A 55 10.682 -2.672 -19.443 1.00 16.66 H new ATOM 0 HB2 GLN A 55 9.069 -0.266 -18.511 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.555 -0.159 -19.433 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.534 -1.527 -21.262 1.00 16.66 H new ATOM 0 HG3 GLN A 55 8.055 -1.679 -20.336 1.00 16.66 H new ATOM 0 HE21 GLN A 55 8.130 -0.428 -22.946 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.747 1.282 -22.726 1.00 50.00 H new ATOM 850 N CYS A 56 10.449 -2.101 -16.291 1.00 16.66 N ATOM 851 CA CYS A 56 11.139 -1.936 -15.023 1.00 16.66 C ATOM 852 C CYS A 56 12.327 -2.884 -14.916 1.00 16.66 C ATOM 853 O CYS A 56 13.412 -2.494 -14.485 1.00 16.66 O ATOM 854 CB CYS A 56 10.170 -2.274 -13.901 1.00 16.66 C ATOM 855 SG CYS A 56 8.808 -1.039 -13.835 1.00 16.66 S ATOM 0 H CYS A 56 9.472 -2.377 -16.197 1.00 16.66 H new ATOM 0 HA CYS A 56 11.496 -0.908 -14.954 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.758 -3.271 -14.056 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.699 -2.292 -12.948 1.00 16.66 H new ATOM 0 HG CYS A 56 8.644 -0.510 -15.011 1.00 16.66 H new ATOM 954 N ARG B 2 2.860 -1.648 -5.878 1.00 0.00 N ATOM 955 CA ARG B 2 2.279 -0.369 -6.264 1.00 0.00 C ATOM 956 C ARG B 2 1.192 -0.566 -7.317 1.00 0.00 C ATOM 957 O ARG B 2 0.991 0.285 -8.182 1.00 0.00 O ATOM 958 CB ARG B 2 3.364 0.565 -6.815 1.00 0.00 C ATOM 959 CG ARG B 2 2.990 2.022 -6.517 1.00 0.00 C ATOM 960 CD ARG B 2 3.724 2.956 -7.484 1.00 0.00 C ATOM 961 NE ARG B 2 4.965 2.338 -7.941 1.00 0.00 N ATOM 962 CZ ARG B 2 6.131 2.605 -7.362 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.190 3.408 -6.335 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.220 2.056 -7.823 1.00 0.00 N ATOM 0 HA ARG B 2 1.833 0.081 -5.377 1.00 0.00 H new ATOM 0 HB2 ARG B 2 4.327 0.327 -6.363 1.00 0.00 H new ATOM 0 HB3 ARG B 2 3.472 0.419 -7.890 1.00 0.00 H new ATOM 0 HG2 ARG B 2 1.913 2.157 -6.614 1.00 0.00 H new ATOM 0 HG3 ARG B 2 3.251 2.271 -5.488 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.086 3.181 -8.338 1.00 0.00 H new ATOM 0 HD3 ARG B 2 3.942 3.903 -6.991 1.00 0.00 H new ATOM 0 HE ARG B 2 4.937 1.685 -8.724 1.00 0.00 H new ATOM 0 HH11 ARG B 2 5.338 3.835 -5.972 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.088 3.609 -5.895 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.174 1.426 -8.624 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.118 2.257 -7.383 1.00 0.00 H new ATOM 977 N THR B 3 0.492 -1.692 -7.241 1.00 0.00 N ATOM 978 CA THR B 3 -0.569 -1.969 -8.197 1.00 0.00 C ATOM 979 C THR B 3 -1.663 -0.917 -8.059 1.00 0.00 C ATOM 980 O THR B 3 -1.924 -0.428 -6.960 1.00 0.00 O ATOM 981 CB THR B 3 -1.161 -3.357 -7.954 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.107 -4.282 -7.725 1.00 0.00 O ATOM 983 CG2 THR B 3 -1.968 -3.792 -9.183 1.00 0.00 C ATOM 0 H THR B 3 0.638 -2.417 -6.538 1.00 0.00 H new ATOM 0 HA THR B 3 -0.152 -1.939 -9.204 1.00 0.00 H new ATOM 0 HB THR B 3 -1.817 -3.328 -7.084 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.209 -4.680 -6.835 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.390 -4.782 -9.009 1.00 0.00 H new ATOM 0 HG22 THR B 3 -2.774 -3.080 -9.360 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.314 -3.824 -10.055 1.00 0.00 H new