USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 110:sc= -1.31 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= 1.06 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.309 K(o=-6.5,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.52! C(o=-6.5!,f=-8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0416 (180deg=-0.275) USER MOD Single : A 16 SER OG : rot -54:sc= 0.235 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0543 K(o=-0.054,f=-0.71) USER MOD Single : A 25 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.75) USER MOD Single : A 26 THR OG1 : rot 180:sc=5.14e-05 USER MOD Single : A 27 HIS : no HD1:sc= -0.0429 X(o=-0.043,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.701 K(o=-0.7,f=-1.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.137 -1.107 -1.611 1.00 0.00 N ATOM 136 CA TYR A 13 -7.059 -0.128 -1.553 1.00 0.00 C ATOM 137 C TYR A 13 -5.956 -0.587 -0.604 1.00 0.00 C ATOM 138 O TYR A 13 -6.044 -0.394 0.609 1.00 0.00 O ATOM 139 CB TYR A 13 -7.599 1.231 -1.106 1.00 0.00 C ATOM 140 CG TYR A 13 -8.808 1.690 -1.890 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.718 1.953 -3.252 1.00 0.00 C ATOM 142 CD2 TYR A 13 -10.039 1.863 -1.270 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.819 2.373 -3.973 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.145 2.282 -1.983 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.030 2.536 -3.334 1.00 0.00 C ATOM 146 OH TYR A 13 -12.130 2.954 -4.047 1.00 0.00 O ATOM 0 HA TYR A 13 -6.636 -0.032 -2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.860 1.179 -0.049 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.809 1.976 -1.203 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.771 1.827 -3.755 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.133 1.666 -0.212 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.732 2.572 -5.031 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.095 2.410 -1.485 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.903 3.017 -3.448 1.00 0.00 H new ATOM 156 N LYS A 14 -4.917 -1.196 -1.165 1.00 0.00 N ATOM 157 CA LYS A 14 -3.795 -1.682 -0.372 1.00 0.00 C ATOM 158 C LYS A 14 -2.483 -1.070 -0.853 1.00 0.00 C ATOM 159 O LYS A 14 -2.123 -1.190 -2.024 1.00 0.00 O ATOM 160 CB LYS A 14 -3.715 -3.209 -0.445 1.00 0.00 C ATOM 161 CG LYS A 14 -2.836 -3.824 0.630 1.00 0.00 C ATOM 162 CD LYS A 14 -1.389 -3.925 0.178 1.00 0.00 C ATOM 163 CE LYS A 14 -0.622 -4.958 0.990 1.00 0.00 C ATOM 164 NZ LYS A 14 -1.068 -6.346 0.685 1.00 0.00 N ATOM 0 H LYS A 14 -4.829 -1.365 -2.167 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.958 -1.382 0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.720 -3.622 -0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.333 -3.498 -1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.894 -3.222 1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.209 -4.817 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.354 -4.192 -0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.907 -2.952 0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.444 -4.865 0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.758 -4.758 2.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.338 -7.020 0.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.956 -6.544 1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.222 -6.444 -0.339 1.00 0.00 H new ATOM 178 N CYS A 15 -1.771 -0.416 0.059 1.00 0.00 N ATOM 179 CA CYS A 15 -0.499 0.214 -0.272 1.00 0.00 C ATOM 180 C CYS A 15 0.519 -0.825 -0.732 1.00 0.00 C ATOM 181 O CYS A 15 0.984 -1.646 0.059 1.00 0.00 O ATOM 182 CB CYS A 15 0.046 0.977 0.938 1.00 0.00 C ATOM 183 SG CYS A 15 1.606 1.861 0.618 1.00 0.00 S ATOM 0 H CYS A 15 -2.054 -0.309 1.033 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.671 0.915 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.704 1.695 1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.200 0.275 1.758 1.00 0.00 H new ATOM 0 HG CYS A 15 1.386 3.142 0.616 1.00 0.00 H new ATOM 188 N SER A 16 0.862 -0.782 -2.016 1.00 0.00 N ATOM 189 CA SER A 16 1.822 -1.722 -2.582 1.00 0.00 C ATOM 190 C SER A 16 3.251 -1.227 -2.379 1.00 0.00 C ATOM 191 O SER A 16 4.091 -1.343 -3.271 1.00 0.00 O ATOM 192 CB SER A 16 1.548 -1.927 -4.073 1.00 0.00 C ATOM 193 OG SER A 16 2.265 -3.041 -4.576 1.00 0.00 O ATOM 0 H SER A 16 0.489 -0.106 -2.683 1.00 0.00 H new ATOM 0 HA SER A 16 1.709 -2.675 -2.065 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.480 -2.076 -4.232 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.830 -1.030 -4.624 1.00 0.00 H new ATOM 0 HG SER A 16 3.216 -2.941 -4.364 1.00 0.00 H new ATOM 199 N GLU A 17 3.517 -0.676 -1.200 1.00 0.00 N ATOM 200 CA GLU A 17 4.844 -0.162 -0.880 1.00 0.00 C ATOM 201 C GLU A 17 5.291 -0.633 0.501 1.00 0.00 C ATOM 202 O GLU A 17 6.454 -0.985 0.704 1.00 0.00 O ATOM 203 CB GLU A 17 4.851 1.367 -0.936 1.00 0.00 C ATOM 204 CG GLU A 17 4.709 1.924 -2.342 1.00 0.00 C ATOM 205 CD GLU A 17 6.046 2.117 -3.031 1.00 0.00 C ATOM 206 OE1 GLU A 17 6.970 1.318 -2.769 1.00 0.00 O ATOM 207 OE2 GLU A 17 6.169 3.067 -3.833 1.00 0.00 O ATOM 0 H GLU A 17 2.833 -0.574 -0.451 1.00 0.00 H new ATOM 0 HA GLU A 17 5.543 -0.548 -1.621 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.038 1.749 -0.319 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.780 1.734 -0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.093 1.249 -2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.185 2.879 -2.299 1.00 0.00 H new ATOM 214 N CYS A 18 4.360 -0.637 1.449 1.00 0.00 N ATOM 215 CA CYS A 18 4.656 -1.063 2.811 1.00 0.00 C ATOM 216 C CYS A 18 3.731 -2.199 3.239 1.00 0.00 C ATOM 217 O CYS A 18 4.145 -3.118 3.945 1.00 0.00 O ATOM 218 CB CYS A 18 4.515 0.115 3.778 1.00 0.00 C ATOM 219 SG CYS A 18 2.815 0.750 3.935 1.00 0.00 S ATOM 0 H CYS A 18 3.393 -0.350 1.298 1.00 0.00 H new ATOM 0 HA CYS A 18 5.684 -1.425 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.869 -0.192 4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.164 0.925 3.444 1.00 0.00 H new ATOM 0 HG CYS A 18 2.389 1.142 2.771 1.00 0.00 H new ATOM 224 N GLY A 19 2.476 -2.129 2.806 1.00 0.00 N ATOM 225 CA GLY A 19 1.512 -3.157 3.153 1.00 0.00 C ATOM 226 C GLY A 19 0.469 -2.665 4.136 1.00 0.00 C ATOM 227 O GLY A 19 0.317 -3.222 5.223 1.00 0.00 O ATOM 0 H GLY A 19 2.109 -1.378 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.017 -3.507 2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.035 -4.012 3.581 1.00 0.00 H new ATOM 231 N LYS A 20 -0.252 -1.616 3.755 1.00 0.00 N ATOM 232 CA LYS A 20 -1.287 -1.047 4.611 1.00 0.00 C ATOM 233 C LYS A 20 -2.605 -0.913 3.854 1.00 0.00 C ATOM 234 O LYS A 20 -2.648 -0.356 2.758 1.00 0.00 O ATOM 235 CB LYS A 20 -0.848 0.321 5.138 1.00 0.00 C ATOM 236 CG LYS A 20 -1.443 0.671 6.490 1.00 0.00 C ATOM 237 CD LYS A 20 -0.853 1.958 7.042 1.00 0.00 C ATOM 238 CE LYS A 20 -0.974 2.022 8.557 1.00 0.00 C ATOM 239 NZ LYS A 20 -2.372 2.296 8.991 1.00 0.00 N ATOM 0 H LYS A 20 -0.139 -1.142 2.859 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.438 -1.722 5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.239 0.340 5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.131 1.087 4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.524 0.776 6.397 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.261 -0.144 7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.196 2.030 6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.364 2.813 6.599 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.638 1.079 8.988 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.315 2.801 8.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.412 2.332 10.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.684 3.208 8.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.997 1.540 8.646 1.00 0.00 H new ATOM 253 N ALA A 21 -3.678 -1.426 4.448 1.00 0.00 N ATOM 254 CA ALA A 21 -4.997 -1.360 3.832 1.00 0.00 C ATOM 255 C ALA A 21 -5.835 -0.244 4.447 1.00 0.00 C ATOM 256 O ALA A 21 -5.848 -0.063 5.665 1.00 0.00 O ATOM 257 CB ALA A 21 -5.711 -2.696 3.969 1.00 0.00 C ATOM 0 H ALA A 21 -3.659 -1.892 5.355 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.865 -1.138 2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.695 -2.632 3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.127 -3.473 3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.824 -2.942 5.025 1.00 0.00 H new ATOM 263 N PHE A 22 -6.533 0.502 3.598 1.00 0.00 N ATOM 264 CA PHE A 22 -7.373 1.602 4.058 1.00 0.00 C ATOM 265 C PHE A 22 -8.823 1.395 3.631 1.00 0.00 C ATOM 266 O PHE A 22 -9.144 0.435 2.929 1.00 0.00 O ATOM 267 CB PHE A 22 -6.853 2.933 3.511 1.00 0.00 C ATOM 268 CG PHE A 22 -5.511 3.323 4.060 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.409 3.978 5.277 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.351 3.036 3.359 1.00 0.00 C ATOM 271 CE1 PHE A 22 -4.175 4.339 5.784 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.114 3.394 3.861 1.00 0.00 C ATOM 273 CZ PHE A 22 -3.026 4.045 5.076 1.00 0.00 C ATOM 0 H PHE A 22 -6.534 0.365 2.587 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.333 1.625 5.147 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.788 2.870 2.425 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.573 3.718 3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.304 4.209 5.836 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.414 2.526 2.409 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.109 4.851 6.733 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.217 3.165 3.304 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.061 4.324 5.472 1.00 0.00 H new ATOM 283 N HIS A 23 -9.696 2.302 4.059 1.00 0.00 N ATOM 284 CA HIS A 23 -11.112 2.219 3.721 1.00 0.00 C ATOM 285 C HIS A 23 -11.470 3.227 2.633 1.00 0.00 C ATOM 286 O HIS A 23 -12.313 2.958 1.777 1.00 0.00 O ATOM 287 CB HIS A 23 -11.970 2.465 4.963 1.00 0.00 C ATOM 288 CG HIS A 23 -11.620 3.726 5.692 1.00 0.00 C ATOM 289 ND1 HIS A 23 -10.613 3.798 6.631 1.00 0.00 N ATOM 290 CD2 HIS A 23 -12.149 4.970 5.614 1.00 0.00 C ATOM 291 CE1 HIS A 23 -10.539 5.031 7.101 1.00 0.00 C ATOM 292 NE2 HIS A 23 -11.460 5.762 6.499 1.00 0.00 N ATOM 0 H HIS A 23 -9.447 3.102 4.640 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.312 1.216 3.343 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.019 2.504 4.668 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.862 1.620 5.643 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.962 5.281 4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.844 5.381 7.850 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.631 6.754 6.665 1.00 0.00 H new ATOM 300 N ARG A 24 -10.826 4.389 2.674 1.00 0.00 N ATOM 301 CA ARG A 24 -11.078 5.437 1.692 1.00 0.00 C ATOM 302 C ARG A 24 -9.857 5.655 0.804 1.00 0.00 C ATOM 303 O ARG A 24 -8.768 5.959 1.291 1.00 0.00 O ATOM 304 CB ARG A 24 -11.451 6.744 2.395 1.00 0.00 C ATOM 305 CG ARG A 24 -12.934 6.868 2.703 1.00 0.00 C ATOM 306 CD ARG A 24 -13.689 7.516 1.553 1.00 0.00 C ATOM 307 NE ARG A 24 -15.133 7.507 1.772 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.882 6.412 1.693 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.325 5.245 1.401 1.00 0.00 N ATOM 310 NH2 ARG A 24 -17.189 6.484 1.905 1.00 0.00 N ATOM 0 H ARG A 24 -10.126 4.628 3.376 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.910 5.120 1.064 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.888 6.820 3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.147 7.583 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.349 5.880 2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.071 7.459 3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.348 8.544 1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.460 6.990 0.626 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.592 8.390 1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.320 5.186 1.237 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.901 4.406 1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.621 7.381 2.129 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.763 5.643 1.844 1.00 0.00 H new ATOM 324 N HIS A 25 -10.046 5.498 -0.502 1.00 0.00 N ATOM 325 CA HIS A 25 -8.960 5.678 -1.459 1.00 0.00 C ATOM 326 C HIS A 25 -8.114 6.896 -1.098 1.00 0.00 C ATOM 327 O HIS A 25 -6.912 6.781 -0.859 1.00 0.00 O ATOM 328 CB HIS A 25 -9.519 5.832 -2.874 1.00 0.00 C ATOM 329 CG HIS A 25 -8.508 5.575 -3.949 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.850 5.164 -5.220 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.159 5.674 -3.937 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.753 5.020 -5.943 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.713 5.323 -5.188 1.00 0.00 N ATOM 0 H HIS A 25 -10.941 5.247 -0.922 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.325 4.793 -1.422 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.356 5.145 -3.002 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.914 6.841 -2.992 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.546 5.973 -3.099 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.714 4.708 -6.976 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.738 5.300 -5.485 1.00 0.00 H new ATOM 341 N THR A 26 -8.750 8.063 -1.062 1.00 0.00 N ATOM 342 CA THR A 26 -8.056 9.301 -0.733 1.00 0.00 C ATOM 343 C THR A 26 -7.002 9.071 0.343 1.00 0.00 C ATOM 344 O THR A 26 -5.835 9.426 0.169 1.00 0.00 O ATOM 345 CB THR A 26 -9.039 10.384 -0.249 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.108 10.532 -1.191 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.329 11.717 -0.067 1.00 0.00 C ATOM 0 H THR A 26 -9.745 8.176 -1.257 1.00 0.00 H new ATOM 0 HA THR A 26 -7.570 9.643 -1.647 1.00 0.00 H new ATOM 0 HB THR A 26 -9.444 10.072 0.714 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.729 11.221 -0.875 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.043 12.466 0.275 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.535 11.608 0.672 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.899 12.033 -1.018 1.00 0.00 H new ATOM 355 N HIS A 27 -7.418 8.474 1.455 1.00 0.00 N ATOM 356 CA HIS A 27 -6.507 8.195 2.560 1.00 0.00 C ATOM 357 C HIS A 27 -5.256 7.476 2.065 1.00 0.00 C ATOM 358 O HIS A 27 -4.138 7.811 2.458 1.00 0.00 O ATOM 359 CB HIS A 27 -7.208 7.351 3.625 1.00 0.00 C ATOM 360 CG HIS A 27 -8.206 8.117 4.437 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.265 8.054 5.813 1.00 0.00 N ATOM 362 CD2 HIS A 27 -9.188 8.969 4.058 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.240 8.833 6.246 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.816 9.400 5.201 1.00 0.00 N ATOM 0 H HIS A 27 -8.380 8.174 1.615 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.207 9.146 3.000 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.712 6.515 3.140 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.458 6.927 4.293 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.432 9.256 3.046 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.519 8.981 7.279 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.600 10.052 5.237 1.00 0.00 H new ATOM 372 N LEU A 28 -5.452 6.485 1.201 1.00 0.00 N ATOM 373 CA LEU A 28 -4.340 5.718 0.652 1.00 0.00 C ATOM 374 C LEU A 28 -3.418 6.609 -0.174 1.00 0.00 C ATOM 375 O LEU A 28 -2.235 6.747 0.132 1.00 0.00 O ATOM 376 CB LEU A 28 -4.865 4.568 -0.210 1.00 0.00 C ATOM 377 CG LEU A 28 -3.823 3.834 -1.055 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.112 2.776 -0.226 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.475 3.206 -2.279 1.00 0.00 C ATOM 0 H LEU A 28 -6.371 6.194 0.866 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.767 5.308 1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.350 3.843 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.633 4.961 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.083 4.559 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.374 2.264 -0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.612 3.251 0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.840 2.053 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.719 2.688 -2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.237 2.495 -1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.937 3.985 -2.885 1.00 0.00 H new ATOM 391 N ASN A 29 -3.971 7.214 -1.221 1.00 0.00 N ATOM 392 CA ASN A 29 -3.198 8.094 -2.090 1.00 0.00 C ATOM 393 C ASN A 29 -2.351 9.062 -1.270 1.00 0.00 C ATOM 394 O ASN A 29 -1.211 9.358 -1.626 1.00 0.00 O ATOM 395 CB ASN A 29 -4.131 8.875 -3.018 1.00 0.00 C ATOM 396 CG ASN A 29 -3.375 9.802 -3.950 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.145 9.785 -3.998 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.110 10.618 -4.696 1.00 0.00 N ATOM 0 H ASN A 29 -4.950 7.111 -1.488 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.531 7.476 -2.691 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.723 8.175 -3.608 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.831 9.458 -2.419 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.657 11.265 -5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.127 10.598 -4.623 1.00 0.00 H new ATOM 405 N GLU A 30 -2.916 9.550 -0.171 1.00 0.00 N ATOM 406 CA GLU A 30 -2.212 10.484 0.699 1.00 0.00 C ATOM 407 C GLU A 30 -1.199 9.754 1.575 1.00 0.00 C ATOM 408 O GLU A 30 -0.153 10.303 1.925 1.00 0.00 O ATOM 409 CB GLU A 30 -3.207 11.246 1.578 1.00 0.00 C ATOM 410 CG GLU A 30 -2.566 11.917 2.781 1.00 0.00 C ATOM 411 CD GLU A 30 -3.359 13.113 3.273 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.553 12.942 3.595 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.784 14.220 3.335 1.00 0.00 O ATOM 0 H GLU A 30 -3.859 9.314 0.138 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.676 11.194 0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.707 12.003 0.974 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.976 10.555 1.924 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.471 11.192 3.589 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.557 12.237 2.519 1.00 0.00 H new ATOM 420 N HIS A 31 -1.516 8.512 1.927 1.00 0.00 N ATOM 421 CA HIS A 31 -0.633 7.705 2.763 1.00 0.00 C ATOM 422 C HIS A 31 0.694 7.445 2.058 1.00 0.00 C ATOM 423 O HIS A 31 1.755 7.467 2.683 1.00 0.00 O ATOM 424 CB HIS A 31 -1.305 6.378 3.117 1.00 0.00 C ATOM 425 CG HIS A 31 -0.345 5.328 3.586 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.166 5.293 4.866 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.195 4.269 2.938 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.981 4.260 4.985 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.015 3.622 3.829 1.00 0.00 N ATOM 0 H HIS A 31 -2.377 8.042 1.647 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.434 8.259 3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.049 6.553 3.895 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.839 6.006 2.243 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.014 3.986 1.912 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.526 3.984 5.876 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.562 2.784 3.630 1.00 0.00 H new ATOM 437 N ARG A 32 0.628 7.198 0.754 1.00 0.00 N ATOM 438 CA ARG A 32 1.825 6.932 -0.035 1.00 0.00 C ATOM 439 C ARG A 32 2.755 8.142 -0.037 1.00 0.00 C ATOM 440 O ARG A 32 3.925 8.037 -0.406 1.00 0.00 O ATOM 441 CB ARG A 32 1.444 6.566 -1.471 1.00 0.00 C ATOM 442 CG ARG A 32 0.639 5.281 -1.579 1.00 0.00 C ATOM 443 CD ARG A 32 -0.029 5.155 -2.939 1.00 0.00 C ATOM 444 NE ARG A 32 0.892 4.656 -3.957 1.00 0.00 N ATOM 445 CZ ARG A 32 1.236 3.379 -4.075 1.00 0.00 C ATOM 446 NH1 ARG A 32 0.737 2.475 -3.242 1.00 0.00 N ATOM 447 NH2 ARG A 32 2.080 3.003 -5.027 1.00 0.00 N ATOM 0 H ARG A 32 -0.242 7.177 0.221 1.00 0.00 H new ATOM 0 HA ARG A 32 2.350 6.092 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.868 7.383 -1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.353 6.467 -2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.294 4.425 -1.413 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.119 5.259 -0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.883 4.483 -2.862 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.415 6.127 -3.245 1.00 0.00 H new ATOM 0 HE ARG A 32 1.293 5.326 -4.614 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.088 2.760 -2.509 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.003 1.495 -3.335 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.465 3.695 -5.669 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.343 2.022 -5.117 1.00 0.00 H new ATOM 461 N ARG A 33 2.226 9.289 0.377 1.00 0.00 N ATOM 462 CA ARG A 33 3.008 10.518 0.421 1.00 0.00 C ATOM 463 C ARG A 33 4.385 10.266 1.029 1.00 0.00 C ATOM 464 O ARG A 33 5.368 10.904 0.652 1.00 0.00 O ATOM 465 CB ARG A 33 2.271 11.588 1.228 1.00 0.00 C ATOM 466 CG ARG A 33 1.124 12.239 0.472 1.00 0.00 C ATOM 467 CD ARG A 33 1.619 12.990 -0.754 1.00 0.00 C ATOM 468 NE ARG A 33 2.667 13.951 -0.420 1.00 0.00 N ATOM 469 CZ ARG A 33 2.423 15.185 0.008 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.174 15.604 0.154 1.00 0.00 N ATOM 471 NH2 ARG A 33 3.430 16.001 0.291 1.00 0.00 N ATOM 0 H ARG A 33 1.260 9.392 0.686 1.00 0.00 H new ATOM 0 HA ARG A 33 3.141 10.871 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.884 11.139 2.142 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.981 12.359 1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.408 11.476 0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.596 12.927 1.132 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.000 12.278 -1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.784 13.512 -1.221 1.00 0.00 H new ATOM 0 HE ARG A 33 3.639 13.659 -0.521 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.398 14.979 -0.062 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.989 16.552 0.483 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.392 15.681 0.180 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.242 16.948 0.619 1.00 0.00 H new ATOM 485 N ILE A 34 4.447 9.332 1.972 1.00 0.00 N ATOM 486 CA ILE A 34 5.702 8.995 2.632 1.00 0.00 C ATOM 487 C ILE A 34 6.586 8.141 1.729 1.00 0.00 C ATOM 488 O ILE A 34 7.813 8.209 1.799 1.00 0.00 O ATOM 489 CB ILE A 34 5.459 8.243 3.954 1.00 0.00 C ATOM 490 CG1 ILE A 34 5.201 6.760 3.682 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.291 8.861 4.708 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.783 5.984 4.912 1.00 0.00 C ATOM 0 H ILE A 34 3.643 8.795 2.296 1.00 0.00 H new ATOM 0 HA ILE A 34 6.208 9.936 2.847 1.00 0.00 H new ATOM 0 HB ILE A 34 6.352 8.329 4.574 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.424 6.668 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.105 6.312 3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.132 8.319 5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.512 9.905 4.929 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.391 8.803 4.096 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.617 4.940 4.645 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.569 6.045 5.665 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.862 6.407 5.313 1.00 0.00 H new ATOM 504 N HIS A 35 5.953 7.337 0.880 1.00 0.00 N ATOM 505 CA HIS A 35 6.682 6.471 -0.040 1.00 0.00 C ATOM 506 C HIS A 35 7.001 7.204 -1.339 1.00 0.00 C ATOM 507 O HIS A 35 7.702 6.679 -2.205 1.00 0.00 O ATOM 508 CB HIS A 35 5.869 5.210 -0.338 1.00 0.00 C ATOM 509 CG HIS A 35 5.403 4.494 0.892 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.166 4.386 2.035 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.242 3.848 1.154 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.496 3.703 2.946 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.325 3.366 2.437 1.00 0.00 N ATOM 0 H HIS A 35 4.938 7.267 0.810 1.00 0.00 H new ATOM 0 HA HIS A 35 7.621 6.186 0.435 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.002 5.480 -0.941 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.475 4.530 -0.937 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.406 3.733 0.479 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.846 3.461 3.939 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.600 2.834 2.919 1.00 0.00 H new ATOM 521 N THR A 36 6.482 8.421 -1.469 1.00 0.00 N ATOM 522 CA THR A 36 6.710 9.225 -2.663 1.00 0.00 C ATOM 523 C THR A 36 7.298 10.585 -2.306 1.00 0.00 C ATOM 524 O THR A 36 7.168 11.051 -1.175 1.00 0.00 O ATOM 525 CB THR A 36 5.406 9.435 -3.456 1.00 0.00 C ATOM 526 OG1 THR A 36 5.677 10.160 -4.661 1.00 0.00 O ATOM 527 CG2 THR A 36 4.382 10.191 -2.624 1.00 0.00 C ATOM 0 H THR A 36 5.901 8.871 -0.762 1.00 0.00 H new ATOM 0 HA THR A 36 7.420 8.677 -3.283 1.00 0.00 H new ATOM 0 HB THR A 36 4.997 8.456 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.843 10.288 -5.160 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.470 10.327 -3.205 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.156 9.623 -1.721 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.785 11.165 -2.348 1.00 0.00 H new