USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 20:sc= -1.29 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.137 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -120:sc= 0.035 (180deg=-2.46!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= 0.296 K(o=-4.8,f=-7.3) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -3.66 K(o=-4.8,f=-7.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.119) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.442 X(o=-0.44,f=-0.019) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.169 -5.608 -6.880 1.00 0.00 N ATOM 122 CA PRO A 12 -9.550 -5.114 -8.206 1.00 0.00 C ATOM 123 C PRO A 12 -8.449 -4.278 -8.852 1.00 0.00 C ATOM 124 O PRO A 12 -8.187 -4.398 -10.049 1.00 0.00 O ATOM 125 CB PRO A 12 -10.781 -4.249 -7.923 1.00 0.00 C ATOM 126 CG PRO A 12 -10.623 -3.819 -6.505 1.00 0.00 C ATOM 127 CD PRO A 12 -9.930 -4.954 -5.803 1.00 0.00 C ATOM 0 HA PRO A 12 -9.736 -5.929 -8.906 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.825 -3.391 -8.594 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.703 -4.813 -8.065 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.037 -2.903 -6.438 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.591 -3.612 -6.050 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.275 -4.595 -5.009 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.644 -5.638 -5.343 1.00 0.00 H new ATOM 135 N TYR A 13 -7.808 -3.433 -8.052 1.00 0.00 N ATOM 136 CA TYR A 13 -6.737 -2.577 -8.546 1.00 0.00 C ATOM 137 C TYR A 13 -5.412 -2.918 -7.872 1.00 0.00 C ATOM 138 O TYR A 13 -5.373 -3.271 -6.693 1.00 0.00 O ATOM 139 CB TYR A 13 -7.080 -1.106 -8.306 1.00 0.00 C ATOM 140 CG TYR A 13 -8.500 -0.746 -8.682 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.825 -0.390 -9.985 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.516 -0.760 -7.734 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.121 -0.060 -10.333 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.814 -0.432 -8.073 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.111 -0.083 -9.374 1.00 0.00 C ATOM 146 OH TYR A 13 -12.403 0.245 -9.716 1.00 0.00 O ATOM 0 H TYR A 13 -8.012 -3.323 -7.059 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.634 -2.749 -9.617 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.921 -0.872 -7.253 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.392 -0.483 -8.878 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.052 -0.371 -10.739 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.287 -1.032 -6.714 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.357 0.214 -11.351 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.592 -0.449 -7.324 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.978 0.178 -8.925 1.00 0.00 H new ATOM 156 N LYS A 14 -4.326 -2.810 -8.630 1.00 0.00 N ATOM 157 CA LYS A 14 -2.996 -3.104 -8.109 1.00 0.00 C ATOM 158 C LYS A 14 -1.980 -2.076 -8.596 1.00 0.00 C ATOM 159 O LYS A 14 -2.057 -1.602 -9.730 1.00 0.00 O ATOM 160 CB LYS A 14 -2.559 -4.509 -8.532 1.00 0.00 C ATOM 161 CG LYS A 14 -3.440 -5.613 -7.974 1.00 0.00 C ATOM 162 CD LYS A 14 -4.584 -5.945 -8.918 1.00 0.00 C ATOM 163 CE LYS A 14 -4.984 -7.409 -8.815 1.00 0.00 C ATOM 164 NZ LYS A 14 -5.253 -7.813 -7.407 1.00 0.00 N ATOM 0 H LYS A 14 -4.341 -2.521 -9.608 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.041 -3.056 -7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.561 -4.569 -9.620 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.532 -4.675 -8.206 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.840 -6.506 -7.800 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.841 -5.306 -7.008 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.443 -5.315 -8.687 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.289 -5.718 -9.943 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.873 -7.586 -9.420 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.190 -8.032 -9.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.714 -8.745 -7.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.356 -7.863 -6.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.877 -7.113 -6.958 1.00 0.00 H new ATOM 178 N CYS A 15 -1.028 -1.737 -7.734 1.00 0.00 N ATOM 179 CA CYS A 15 0.004 -0.766 -8.077 1.00 0.00 C ATOM 180 C CYS A 15 0.933 -1.317 -9.155 1.00 0.00 C ATOM 181 O CYS A 15 1.055 -2.530 -9.324 1.00 0.00 O ATOM 182 CB CYS A 15 0.814 -0.391 -6.834 1.00 0.00 C ATOM 183 SG CYS A 15 1.929 1.029 -7.074 1.00 0.00 S ATOM 0 H CYS A 15 -0.950 -2.121 -6.792 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.487 0.126 -8.466 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.126 -0.165 -6.019 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.403 -1.254 -6.524 1.00 0.00 H new ATOM 0 HG CYS A 15 1.536 1.721 -8.102 1.00 0.00 H new ATOM 188 N VAL A 16 1.587 -0.417 -9.882 1.00 0.00 N ATOM 189 CA VAL A 16 2.506 -0.812 -10.943 1.00 0.00 C ATOM 190 C VAL A 16 3.956 -0.667 -10.495 1.00 0.00 C ATOM 191 O VAL A 16 4.858 -1.269 -11.077 1.00 0.00 O ATOM 192 CB VAL A 16 2.286 0.027 -12.216 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.532 1.501 -11.934 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.185 -0.467 -13.339 1.00 0.00 C ATOM 0 H VAL A 16 1.497 0.591 -9.756 1.00 0.00 H new ATOM 0 HA VAL A 16 2.301 -1.859 -11.167 1.00 0.00 H new ATOM 0 HB VAL A 16 1.249 -0.089 -12.533 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.372 2.077 -12.845 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.843 1.844 -11.162 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.558 1.640 -11.593 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.017 0.136 -14.231 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.228 -0.382 -13.034 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.955 -1.510 -13.557 1.00 0.00 H new ATOM 204 N GLU A 17 4.172 0.135 -9.458 1.00 0.00 N ATOM 205 CA GLU A 17 5.514 0.359 -8.933 1.00 0.00 C ATOM 206 C GLU A 17 5.949 -0.799 -8.039 1.00 0.00 C ATOM 207 O GLU A 17 7.022 -1.373 -8.226 1.00 0.00 O ATOM 208 CB GLU A 17 5.566 1.671 -8.147 1.00 0.00 C ATOM 209 CG GLU A 17 5.281 2.900 -8.994 1.00 0.00 C ATOM 210 CD GLU A 17 3.803 3.229 -9.065 1.00 0.00 C ATOM 211 OE1 GLU A 17 3.173 3.360 -7.994 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.275 3.356 -10.190 1.00 0.00 O ATOM 0 H GLU A 17 3.436 0.640 -8.965 1.00 0.00 H new ATOM 0 HA GLU A 17 6.201 0.422 -9.777 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.843 1.626 -7.333 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.552 1.774 -7.693 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.820 3.753 -8.582 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.662 2.738 -10.002 1.00 0.00 H new ATOM 219 N CYS A 18 5.108 -1.137 -7.068 1.00 0.00 N ATOM 220 CA CYS A 18 5.403 -2.225 -6.143 1.00 0.00 C ATOM 221 C CYS A 18 4.569 -3.460 -6.472 1.00 0.00 C ATOM 222 O CYS A 18 5.063 -4.586 -6.429 1.00 0.00 O ATOM 223 CB CYS A 18 5.137 -1.785 -4.703 1.00 0.00 C ATOM 224 SG CYS A 18 3.464 -1.120 -4.425 1.00 0.00 S ATOM 0 H CYS A 18 4.215 -0.673 -6.901 1.00 0.00 H new ATOM 0 HA CYS A 18 6.457 -2.482 -6.248 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.293 -2.636 -4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.869 -1.026 -4.425 1.00 0.00 H new ATOM 0 HG CYS A 18 3.182 -0.254 -5.352 1.00 0.00 H new ATOM 229 N GLY A 19 3.300 -3.239 -6.801 1.00 0.00 N ATOM 230 CA GLY A 19 2.417 -4.342 -7.132 1.00 0.00 C ATOM 231 C GLY A 19 1.390 -4.609 -6.049 1.00 0.00 C ATOM 232 O GLY A 19 0.852 -5.712 -5.951 1.00 0.00 O ATOM 0 H GLY A 19 2.868 -2.316 -6.844 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.904 -4.124 -8.069 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.010 -5.242 -7.295 1.00 0.00 H new ATOM 236 N LYS A 20 1.119 -3.597 -5.232 1.00 0.00 N ATOM 237 CA LYS A 20 0.151 -3.726 -4.149 1.00 0.00 C ATOM 238 C LYS A 20 -1.256 -3.935 -4.699 1.00 0.00 C ATOM 239 O LYS A 20 -1.447 -4.071 -5.907 1.00 0.00 O ATOM 240 CB LYS A 20 0.183 -2.483 -3.258 1.00 0.00 C ATOM 241 CG LYS A 20 -0.011 -2.787 -1.782 1.00 0.00 C ATOM 242 CD LYS A 20 1.320 -2.957 -1.068 1.00 0.00 C ATOM 243 CE LYS A 20 1.980 -4.280 -1.427 1.00 0.00 C ATOM 244 NZ LYS A 20 2.877 -4.150 -2.609 1.00 0.00 N ATOM 0 H LYS A 20 1.556 -2.678 -5.299 1.00 0.00 H new ATOM 0 HA LYS A 20 0.423 -4.598 -3.554 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.137 -1.974 -3.393 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.595 -1.793 -3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.575 -1.980 -1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.603 -3.696 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.984 -2.134 -1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.165 -2.907 0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.554 -4.643 -0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.212 -5.025 -1.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.546 -4.781 -3.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.865 -3.167 -2.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.847 -4.411 -2.339 1.00 0.00 H new ATOM 258 N GLY A 21 -2.239 -3.957 -3.805 1.00 0.00 N ATOM 259 CA GLY A 21 -3.617 -4.147 -4.221 1.00 0.00 C ATOM 260 C GLY A 21 -4.595 -3.372 -3.360 1.00 0.00 C ATOM 261 O GLY A 21 -4.522 -3.417 -2.132 1.00 0.00 O ATOM 0 H GLY A 21 -2.106 -3.847 -2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.726 -3.835 -5.260 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.863 -5.208 -4.179 1.00 0.00 H new ATOM 265 N TYR A 22 -5.510 -2.658 -4.005 1.00 0.00 N ATOM 266 CA TYR A 22 -6.505 -1.866 -3.291 1.00 0.00 C ATOM 267 C TYR A 22 -7.911 -2.175 -3.794 1.00 0.00 C ATOM 268 O TYR A 22 -8.120 -2.416 -4.983 1.00 0.00 O ATOM 269 CB TYR A 22 -6.210 -0.374 -3.452 1.00 0.00 C ATOM 270 CG TYR A 22 -5.051 0.109 -2.609 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.738 -0.145 -2.986 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.269 0.820 -1.435 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.677 0.293 -2.219 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.214 1.263 -0.662 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.919 0.997 -1.058 1.00 0.00 C ATOM 276 OH TYR A 22 -1.865 1.437 -0.291 1.00 0.00 O ATOM 0 H TYR A 22 -5.584 -2.611 -5.021 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.451 -2.129 -2.234 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.997 -0.165 -4.501 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.102 0.195 -3.188 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.544 -0.695 -3.895 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.281 1.030 -1.122 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.663 0.085 -2.527 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.401 1.815 0.247 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.208 1.917 0.492 1.00 0.00 H new ATOM 286 N LYS A 23 -8.875 -2.167 -2.879 1.00 0.00 N ATOM 287 CA LYS A 23 -10.264 -2.444 -3.227 1.00 0.00 C ATOM 288 C LYS A 23 -10.860 -1.298 -4.038 1.00 0.00 C ATOM 289 O LYS A 23 -11.670 -1.519 -4.939 1.00 0.00 O ATOM 290 CB LYS A 23 -11.092 -2.672 -1.961 1.00 0.00 C ATOM 291 CG LYS A 23 -12.555 -2.975 -2.238 1.00 0.00 C ATOM 292 CD LYS A 23 -13.300 -3.339 -0.964 1.00 0.00 C ATOM 293 CE LYS A 23 -13.524 -2.120 -0.082 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.766 -2.245 0.730 1.00 0.00 N ATOM 0 H LYS A 23 -8.720 -1.972 -1.890 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.287 -3.347 -3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.659 -3.498 -1.397 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.026 -1.786 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.026 -2.108 -2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.629 -3.796 -2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.261 -3.787 -1.218 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.734 -4.090 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.668 -1.989 0.580 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.585 -1.227 -0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.884 -1.395 1.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.586 -2.345 0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.697 -3.083 1.343 1.00 0.00 H new ATOM 308 N ARG A 24 -10.454 -0.075 -3.714 1.00 0.00 N ATOM 309 CA ARG A 24 -10.949 1.105 -4.412 1.00 0.00 C ATOM 310 C ARG A 24 -9.822 1.800 -5.170 1.00 0.00 C ATOM 311 O ARG A 24 -8.785 2.131 -4.595 1.00 0.00 O ATOM 312 CB ARG A 24 -11.589 2.080 -3.422 1.00 0.00 C ATOM 313 CG ARG A 24 -12.228 3.289 -4.085 1.00 0.00 C ATOM 314 CD ARG A 24 -13.198 3.990 -3.147 1.00 0.00 C ATOM 315 NE ARG A 24 -14.539 3.415 -3.216 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.411 3.699 -4.177 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.085 4.544 -5.145 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.612 3.135 -4.172 1.00 0.00 N ATOM 0 H ARG A 24 -9.783 0.125 -2.972 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.702 0.782 -5.130 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.346 1.552 -2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.830 2.421 -2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.451 3.988 -4.396 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.754 2.975 -4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.827 3.922 -2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.244 5.049 -3.399 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.821 2.760 -2.487 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.162 4.978 -5.153 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.757 4.760 -5.881 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.866 2.483 -3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.281 3.354 -4.910 1.00 0.00 H new ATOM 332 N ARG A 25 -10.032 2.019 -6.464 1.00 0.00 N ATOM 333 CA ARG A 25 -9.034 2.673 -7.301 1.00 0.00 C ATOM 334 C ARG A 25 -8.564 3.979 -6.667 1.00 0.00 C ATOM 335 O ARG A 25 -7.364 4.237 -6.566 1.00 0.00 O ATOM 336 CB ARG A 25 -9.604 2.946 -8.694 1.00 0.00 C ATOM 337 CG ARG A 25 -8.583 3.503 -9.672 1.00 0.00 C ATOM 338 CD ARG A 25 -8.950 3.171 -11.110 1.00 0.00 C ATOM 339 NE ARG A 25 -10.154 3.875 -11.544 1.00 0.00 N ATOM 340 CZ ARG A 25 -10.478 4.060 -12.819 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.692 3.595 -13.780 1.00 0.00 N ATOM 342 NH2 ARG A 25 -11.590 4.711 -13.134 1.00 0.00 N ATOM 0 H ARG A 25 -10.885 1.753 -6.956 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.178 2.004 -7.391 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.013 2.020 -9.098 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.432 3.649 -8.607 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.516 4.584 -9.553 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.598 3.095 -9.443 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.120 3.434 -11.766 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.104 2.096 -11.206 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.780 4.245 -10.829 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.836 3.094 -13.541 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.943 3.738 -14.758 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.197 5.070 -12.397 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.838 4.853 -14.113 1.00 0.00 H new ATOM 356 N LEU A 26 -9.518 4.801 -6.242 1.00 0.00 N ATOM 357 CA LEU A 26 -9.203 6.081 -5.618 1.00 0.00 C ATOM 358 C LEU A 26 -8.116 5.918 -4.560 1.00 0.00 C ATOM 359 O LEU A 26 -7.166 6.699 -4.507 1.00 0.00 O ATOM 360 CB LEU A 26 -10.458 6.686 -4.987 1.00 0.00 C ATOM 361 CG LEU A 26 -10.518 8.213 -4.943 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.346 8.771 -4.151 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.532 8.787 -6.353 1.00 0.00 C ATOM 0 H LEU A 26 -10.516 4.603 -6.318 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.833 6.753 -6.392 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.327 6.324 -5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.546 6.309 -3.968 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.441 8.507 -4.443 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.406 9.859 -4.131 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.380 8.387 -3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.411 8.468 -4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.575 9.875 -6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.626 8.484 -6.878 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.405 8.414 -6.889 1.00 0.00 H new ATOM 375 N ASP A 27 -8.263 4.899 -3.721 1.00 0.00 N ATOM 376 CA ASP A 27 -7.292 4.631 -2.666 1.00 0.00 C ATOM 377 C ASP A 27 -5.891 4.461 -3.246 1.00 0.00 C ATOM 378 O ASP A 27 -4.967 5.192 -2.889 1.00 0.00 O ATOM 379 CB ASP A 27 -7.689 3.378 -1.885 1.00 0.00 C ATOM 380 CG ASP A 27 -8.677 3.676 -0.774 1.00 0.00 C ATOM 381 OD1 ASP A 27 -8.353 4.506 0.101 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.775 3.080 -0.780 1.00 0.00 O ATOM 0 H ASP A 27 -9.045 4.245 -3.751 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.284 5.485 -1.989 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.125 2.650 -2.569 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.796 2.920 -1.460 1.00 0.00 H new ATOM 387 N LEU A 28 -5.742 3.492 -4.143 1.00 0.00 N ATOM 388 CA LEU A 28 -4.453 3.225 -4.773 1.00 0.00 C ATOM 389 C LEU A 28 -3.909 4.478 -5.452 1.00 0.00 C ATOM 390 O LEU A 28 -2.747 4.841 -5.268 1.00 0.00 O ATOM 391 CB LEU A 28 -4.587 2.095 -5.794 1.00 0.00 C ATOM 392 CG LEU A 28 -3.422 1.931 -6.771 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.378 0.983 -6.202 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.922 1.431 -8.118 1.00 0.00 C ATOM 0 H LEU A 28 -6.497 2.879 -4.450 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.752 2.922 -3.995 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.716 1.157 -5.253 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.498 2.259 -6.370 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.956 2.905 -6.918 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.557 0.878 -6.911 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.997 1.383 -5.262 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.831 0.007 -6.025 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.079 1.320 -8.801 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.413 0.467 -7.989 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.632 2.147 -8.531 1.00 0.00 H new ATOM 406 N ASP A 29 -4.757 5.135 -6.235 1.00 0.00 N ATOM 407 CA ASP A 29 -4.362 6.350 -6.940 1.00 0.00 C ATOM 408 C ASP A 29 -3.578 7.281 -6.020 1.00 0.00 C ATOM 409 O ASP A 29 -2.647 7.960 -6.455 1.00 0.00 O ATOM 410 CB ASP A 29 -5.596 7.072 -7.485 1.00 0.00 C ATOM 411 CG ASP A 29 -5.244 8.099 -8.543 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.340 8.924 -8.293 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.872 8.078 -9.622 1.00 0.00 O ATOM 0 H ASP A 29 -5.722 4.847 -6.398 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.719 6.065 -7.773 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.285 6.340 -7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.118 7.564 -6.664 1.00 0.00 H new ATOM 418 N PHE A 30 -3.960 7.308 -4.748 1.00 0.00 N ATOM 419 CA PHE A 30 -3.294 8.157 -3.767 1.00 0.00 C ATOM 420 C PHE A 30 -2.012 7.502 -3.263 1.00 0.00 C ATOM 421 O PHE A 30 -1.084 8.183 -2.825 1.00 0.00 O ATOM 422 CB PHE A 30 -4.230 8.446 -2.592 1.00 0.00 C ATOM 423 CG PHE A 30 -3.916 9.729 -1.877 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.807 9.824 -1.052 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.730 10.839 -2.030 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.515 11.004 -0.393 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.443 12.021 -1.374 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.335 12.103 -0.553 1.00 0.00 C ATOM 0 H PHE A 30 -4.728 6.752 -4.372 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.033 9.097 -4.254 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.257 8.484 -2.957 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.174 7.621 -1.882 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.163 8.967 -0.922 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.599 10.780 -2.669 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.647 11.066 0.246 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.085 12.880 -1.503 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.111 13.025 -0.037 1.00 0.00 H new ATOM 438 N HIS A 31 -1.968 6.175 -3.326 1.00 0.00 N ATOM 439 CA HIS A 31 -0.800 5.426 -2.875 1.00 0.00 C ATOM 440 C HIS A 31 0.397 5.688 -3.785 1.00 0.00 C ATOM 441 O HIS A 31 1.497 5.973 -3.311 1.00 0.00 O ATOM 442 CB HIS A 31 -1.110 3.929 -2.839 1.00 0.00 C ATOM 443 CG HIS A 31 0.107 3.063 -2.947 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.987 2.869 -1.903 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.587 2.335 -3.982 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.957 2.061 -2.293 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.737 1.722 -3.551 1.00 0.00 N ATOM 0 H HIS A 31 -2.727 5.596 -3.685 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.550 5.761 -1.868 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.630 3.696 -1.910 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.791 3.688 -3.655 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.147 2.252 -4.965 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.788 1.733 -1.687 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.326 1.105 -4.111 1.00 0.00 H new ATOM 455 N GLN A 32 0.174 5.588 -5.091 1.00 0.00 N ATOM 456 CA GLN A 32 1.236 5.812 -6.066 1.00 0.00 C ATOM 457 C GLN A 32 2.056 7.046 -5.703 1.00 0.00 C ATOM 458 O GLN A 32 3.213 7.173 -6.102 1.00 0.00 O ATOM 459 CB GLN A 32 0.644 5.973 -7.467 1.00 0.00 C ATOM 460 CG GLN A 32 0.189 4.662 -8.089 1.00 0.00 C ATOM 461 CD GLN A 32 -0.787 4.866 -9.231 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.584 5.725 -10.091 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.854 4.076 -9.247 1.00 0.00 N ATOM 0 H GLN A 32 -0.731 5.354 -5.499 1.00 0.00 H new ATOM 0 HA GLN A 32 1.895 4.944 -6.055 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.204 6.656 -7.418 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.388 6.435 -8.116 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.059 4.116 -8.453 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.278 4.043 -7.323 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.983 3.378 -8.515 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.545 4.167 -9.992 1.00 0.00 H new ATOM 472 N ARG A 33 1.448 7.952 -4.945 1.00 0.00 N ATOM 473 CA ARG A 33 2.122 9.177 -4.529 1.00 0.00 C ATOM 474 C ARG A 33 3.430 8.860 -3.810 1.00 0.00 C ATOM 475 O ARG A 33 4.445 9.524 -4.024 1.00 0.00 O ATOM 476 CB ARG A 33 1.212 10.000 -3.616 1.00 0.00 C ATOM 477 CG ARG A 33 0.029 10.624 -4.338 1.00 0.00 C ATOM 478 CD ARG A 33 -0.629 11.707 -3.497 1.00 0.00 C ATOM 479 NE ARG A 33 -2.022 11.925 -3.877 1.00 0.00 N ATOM 480 CZ ARG A 33 -2.391 12.579 -4.973 1.00 0.00 C ATOM 481 NH1 ARG A 33 -1.475 13.077 -5.792 1.00 0.00 N ATOM 482 NH2 ARG A 33 -3.679 12.737 -5.251 1.00 0.00 N ATOM 0 H ARG A 33 0.490 7.862 -4.606 1.00 0.00 H new ATOM 0 HA ARG A 33 2.350 9.758 -5.422 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.842 9.361 -2.814 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.799 10.790 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.362 11.049 -5.285 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.702 9.852 -4.575 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.580 11.428 -2.444 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.073 12.638 -3.606 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.752 11.555 -3.268 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.484 12.958 -5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.761 13.579 -6.633 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.387 12.356 -4.623 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.961 13.239 -6.093 1.00 0.00 H new ATOM 496 N VAL A 34 3.399 7.842 -2.957 1.00 0.00 N ATOM 497 CA VAL A 34 4.582 7.436 -2.206 1.00 0.00 C ATOM 498 C VAL A 34 5.715 7.032 -3.143 1.00 0.00 C ATOM 499 O VAL A 34 6.887 7.065 -2.767 1.00 0.00 O ATOM 500 CB VAL A 34 4.270 6.263 -1.258 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.097 6.605 -0.353 1.00 0.00 C ATOM 502 CG2 VAL A 34 3.989 4.997 -2.053 1.00 0.00 C ATOM 0 H VAL A 34 2.567 7.282 -2.768 1.00 0.00 H new ATOM 0 HA VAL A 34 4.893 8.297 -1.615 1.00 0.00 H new ATOM 0 HB VAL A 34 5.142 6.084 -0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.891 5.764 0.310 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.341 7.485 0.242 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.216 6.811 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.770 4.178 -1.368 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.133 5.161 -2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.862 4.744 -2.654 1.00 0.00 H new ATOM 512 N HIS A 35 5.357 6.651 -4.365 1.00 0.00 N ATOM 513 CA HIS A 35 6.345 6.240 -5.357 1.00 0.00 C ATOM 514 C HIS A 35 6.897 7.449 -6.107 1.00 0.00 C ATOM 515 O HIS A 35 8.070 7.479 -6.481 1.00 0.00 O ATOM 516 CB HIS A 35 5.725 5.252 -6.346 1.00 0.00 C ATOM 517 CG HIS A 35 5.485 3.893 -5.763 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.497 2.988 -5.522 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.340 3.288 -5.372 1.00 0.00 C ATOM 520 CE1 HIS A 35 5.985 1.884 -5.009 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.677 2.040 -4.907 1.00 0.00 N ATOM 0 H HIS A 35 4.391 6.618 -4.692 1.00 0.00 H new ATOM 0 HA HIS A 35 7.167 5.752 -4.834 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.779 5.656 -6.706 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.381 5.157 -7.211 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.487 3.147 -5.711 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.346 3.708 -5.417 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.541 1.004 -4.722 1.00 0.00 H new ATOM 529 N THR A 36 6.043 8.445 -6.324 1.00 0.00 N ATOM 530 CA THR A 36 6.445 9.655 -7.030 1.00 0.00 C ATOM 531 C THR A 36 6.840 10.757 -6.053 1.00 0.00 C ATOM 532 O THR A 36 5.996 11.527 -5.597 1.00 0.00 O ATOM 533 CB THR A 36 5.317 10.174 -7.942 1.00 0.00 C ATOM 534 OG1 THR A 36 5.654 11.470 -8.450 1.00 0.00 O ATOM 535 CG2 THR A 36 3.999 10.247 -7.185 1.00 0.00 C ATOM 0 H THR A 36 5.069 8.437 -6.021 1.00 0.00 H new ATOM 0 HA THR A 36 7.307 9.391 -7.643 1.00 0.00 H new ATOM 0 HB THR A 36 5.202 9.478 -8.773 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.932 11.792 -9.030 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.218 10.616 -7.849 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.730 9.254 -6.826 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.104 10.924 -6.337 1.00 0.00 H new