USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 170 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 9 SER OG : rot -51:sc= 0.805 USER MOD Set 1.2: A 25 MET CE :methyl -132:sc= 0 (180deg=-0.434) USER MOD Set 2.1: A 8 CYS SG : rot 174:sc= -1.03 USER MOD Set 2.2: A 11 CYS SG : rot 180:sc= -1.72! USER MOD Set 2.3: A 24 HIS :FLIP no HD1:sc= -1.23 F(o=-8!,f=-6.1) USER MOD Set 2.4: A 28 HIS :FLIP no HE2:sc= -2.16 F(o=-10,f=-6.1) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 4.278 -8.298 -1.889 1.00 0.00 N ATOM 95 CA TYR A 6 4.246 -7.059 -2.691 1.00 0.00 C ATOM 96 C TYR A 6 3.860 -5.825 -1.863 1.00 0.00 C ATOM 97 O TYR A 6 3.055 -5.893 -0.937 1.00 0.00 O ATOM 98 CB TYR A 6 3.293 -7.197 -3.882 1.00 0.00 C ATOM 99 CG TYR A 6 3.711 -8.265 -4.893 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.810 -8.028 -5.703 1.00 0.00 C ATOM 101 CD2 TYR A 6 2.885 -9.353 -5.142 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.076 -8.864 -6.775 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.149 -10.192 -6.218 1.00 0.00 C ATOM 104 CZ TYR A 6 4.238 -9.936 -7.047 1.00 0.00 C ATOM 105 OH TYR A 6 4.363 -10.595 -8.226 1.00 0.00 O ATOM 0 HA TYR A 6 5.262 -6.909 -3.055 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.296 -7.433 -3.511 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.224 -6.236 -4.392 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.460 -7.190 -5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.038 -9.547 -4.500 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.937 -8.681 -7.400 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.510 -11.041 -6.411 1.00 0.00 H new ATOM 0 HH TYR A 6 3.706 -11.321 -8.266 1.00 0.00 H new ATOM 115 N THR A 7 4.472 -4.718 -2.254 1.00 0.00 N ATOM 116 CA THR A 7 4.292 -3.379 -1.647 1.00 0.00 C ATOM 117 C THR A 7 3.118 -2.635 -2.313 1.00 0.00 C ATOM 118 O THR A 7 2.842 -2.821 -3.496 1.00 0.00 O ATOM 119 CB THR A 7 5.644 -2.654 -1.775 1.00 0.00 C ATOM 120 OG1 THR A 7 6.604 -3.404 -1.028 1.00 0.00 O ATOM 121 CG2 THR A 7 5.671 -1.200 -1.295 1.00 0.00 C ATOM 0 H THR A 7 5.135 -4.711 -3.030 1.00 0.00 H new ATOM 0 HA THR A 7 4.021 -3.436 -0.593 1.00 0.00 H new ATOM 0 HB THR A 7 5.863 -2.600 -2.841 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.480 -2.969 -1.090 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.672 -0.790 -1.432 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.956 -0.613 -1.872 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.404 -1.160 -0.239 1.00 0.00 H new ATOM 129 N CYS A 8 2.516 -1.721 -1.552 1.00 0.00 N ATOM 130 CA CYS A 8 1.359 -0.951 -1.979 1.00 0.00 C ATOM 131 C CYS A 8 1.835 0.438 -2.401 1.00 0.00 C ATOM 132 O CYS A 8 1.190 1.101 -3.213 1.00 0.00 O ATOM 133 CB CYS A 8 0.292 -0.881 -0.885 1.00 0.00 C ATOM 134 SG CYS A 8 -1.353 -1.268 -1.590 1.00 0.00 S ATOM 0 H CYS A 8 2.827 -1.495 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 8 0.884 -1.444 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.530 -1.585 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.281 0.114 -0.439 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.230 -1.338 -0.633 1.00 0.00 H new ATOM 139 N SER A 9 3.071 0.798 -2.032 1.00 0.00 N ATOM 140 CA SER A 9 3.760 2.115 -2.162 1.00 0.00 C ATOM 141 C SER A 9 3.265 3.127 -1.121 1.00 0.00 C ATOM 142 O SER A 9 3.992 3.427 -0.179 1.00 0.00 O ATOM 143 CB SER A 9 3.800 2.738 -3.573 1.00 0.00 C ATOM 144 OG SER A 9 2.585 3.398 -3.955 1.00 0.00 O ATOM 0 H SER A 9 3.686 0.115 -1.589 1.00 0.00 H new ATOM 0 HA SER A 9 4.802 1.867 -1.958 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.620 3.454 -3.619 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.019 1.955 -4.299 1.00 0.00 H new ATOM 0 HG SER A 9 1.825 2.798 -3.804 1.00 0.00 H new ATOM 150 N PHE A 10 1.948 3.283 -1.106 1.00 0.00 N ATOM 151 CA PHE A 10 1.209 4.148 -0.169 1.00 0.00 C ATOM 152 C PHE A 10 1.319 3.741 1.311 1.00 0.00 C ATOM 153 O PHE A 10 1.334 4.624 2.164 1.00 0.00 O ATOM 154 CB PHE A 10 -0.242 4.069 -0.594 1.00 0.00 C ATOM 155 CG PHE A 10 -0.931 5.390 -0.920 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.607 6.083 0.076 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.126 5.719 -2.256 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.491 7.099 -0.267 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.006 6.736 -2.598 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.695 7.418 -1.602 1.00 0.00 C ATOM 0 H PHE A 10 1.336 2.799 -1.763 1.00 0.00 H new ATOM 0 HA PHE A 10 1.636 5.150 -0.219 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.305 3.426 -1.472 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.804 3.579 0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.446 5.833 1.114 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.593 5.183 -3.028 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.019 7.640 0.505 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.155 6.997 -3.635 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.392 8.199 -1.868 1.00 0.00 H new ATOM 170 N CYS A 11 1.373 2.436 1.611 1.00 0.00 N ATOM 171 CA CYS A 11 1.616 2.016 2.981 1.00 0.00 C ATOM 172 C CYS A 11 2.971 1.308 3.033 1.00 0.00 C ATOM 173 O CYS A 11 3.383 0.827 4.088 1.00 0.00 O ATOM 174 CB CYS A 11 0.486 1.127 3.509 1.00 0.00 C ATOM 175 SG CYS A 11 0.413 -0.427 2.547 1.00 0.00 S ATOM 0 H CYS A 11 1.254 1.678 0.939 1.00 0.00 H new ATOM 0 HA CYS A 11 1.638 2.889 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.649 0.905 4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.466 1.654 3.438 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.547 -1.175 3.003 1.00 0.00 H new ATOM 180 N LYS A 12 3.775 1.372 1.966 1.00 0.00 N ATOM 181 CA LYS A 12 5.017 0.577 1.768 1.00 0.00 C ATOM 182 C LYS A 12 5.077 -0.858 2.362 1.00 0.00 C ATOM 183 O LYS A 12 6.098 -1.536 2.263 1.00 0.00 O ATOM 184 CB LYS A 12 6.235 1.427 2.176 1.00 0.00 C ATOM 185 CG LYS A 12 6.457 1.585 3.687 1.00 0.00 C ATOM 186 CD LYS A 12 7.439 2.717 3.995 1.00 0.00 C ATOM 187 CE LYS A 12 7.899 2.687 5.456 1.00 0.00 C ATOM 188 NZ LYS A 12 9.105 1.860 5.619 1.00 0.00 N ATOM 0 H LYS A 12 3.582 1.997 1.183 1.00 0.00 H new ATOM 0 HA LYS A 12 5.024 0.354 0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.129 0.981 1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.127 2.419 1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.504 1.786 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.837 0.650 4.100 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.306 2.635 3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.967 3.676 3.782 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.103 3.702 5.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.099 2.295 6.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.393 1.859 6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.902 0.886 5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.874 2.250 5.038 1.00 0.00 H new ATOM 202 N ARG A 13 3.899 -1.402 2.664 1.00 0.00 N ATOM 203 CA ARG A 13 3.731 -2.676 3.380 1.00 0.00 C ATOM 204 C ARG A 13 3.628 -3.832 2.376 1.00 0.00 C ATOM 205 O ARG A 13 3.105 -3.697 1.271 1.00 0.00 O ATOM 206 CB ARG A 13 2.495 -2.576 4.290 1.00 0.00 C ATOM 207 CG ARG A 13 2.215 -3.834 5.122 1.00 0.00 C ATOM 208 CD ARG A 13 0.930 -3.728 5.957 1.00 0.00 C ATOM 209 NE ARG A 13 1.123 -3.105 7.284 1.00 0.00 N ATOM 210 CZ ARG A 13 1.762 -3.628 8.339 1.00 0.00 C ATOM 211 NH1 ARG A 13 2.451 -4.759 8.270 1.00 0.00 N ATOM 212 NH2 ARG A 13 1.774 -2.982 9.496 1.00 0.00 N ATOM 0 H ARG A 13 3.013 -0.964 2.414 1.00 0.00 H new ATOM 0 HA ARG A 13 4.597 -2.880 4.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.624 -1.730 4.965 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.622 -2.361 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.139 -4.694 4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.059 -4.019 5.786 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.194 -3.149 5.399 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.514 -4.726 6.093 1.00 0.00 H new ATOM 0 HE ARG A 13 0.726 -2.174 7.410 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.510 -5.267 7.388 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.922 -5.121 9.099 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.296 -2.085 9.584 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.261 -3.382 10.298 1.00 0.00 H new ATOM 226 N GLU A 14 4.285 -4.897 2.798 1.00 0.00 N ATOM 227 CA GLU A 14 4.377 -6.169 2.061 1.00 0.00 C ATOM 228 C GLU A 14 3.190 -7.099 2.364 1.00 0.00 C ATOM 229 O GLU A 14 2.908 -7.437 3.510 1.00 0.00 O ATOM 230 CB GLU A 14 5.724 -6.872 2.284 1.00 0.00 C ATOM 231 CG GLU A 14 6.147 -7.148 3.737 1.00 0.00 C ATOM 232 CD GLU A 14 6.803 -5.929 4.393 1.00 0.00 C ATOM 233 OE1 GLU A 14 8.034 -5.790 4.235 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.046 -5.141 5.003 1.00 0.00 O ATOM 0 H GLU A 14 4.787 -4.914 3.686 1.00 0.00 H new ATOM 0 HA GLU A 14 4.323 -5.919 1.001 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.699 -7.824 1.754 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.501 -6.267 1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.273 -7.444 4.317 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.842 -7.987 3.757 1.00 0.00 H new ATOM 241 N PHE A 15 2.474 -7.396 1.294 1.00 0.00 N ATOM 242 CA PHE A 15 1.319 -8.318 1.324 1.00 0.00 C ATOM 243 C PHE A 15 1.616 -9.588 0.513 1.00 0.00 C ATOM 244 O PHE A 15 1.997 -9.525 -0.653 1.00 0.00 O ATOM 245 CB PHE A 15 0.084 -7.647 0.716 1.00 0.00 C ATOM 246 CG PHE A 15 -0.325 -6.344 1.410 1.00 0.00 C ATOM 247 CD1 PHE A 15 -1.194 -6.397 2.491 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.183 -5.122 0.981 1.00 0.00 C ATOM 249 CE1 PHE A 15 -1.537 -5.231 3.162 1.00 0.00 C ATOM 250 CE2 PHE A 15 -0.170 -3.957 1.644 1.00 0.00 C ATOM 251 CZ PHE A 15 -1.015 -4.013 2.745 1.00 0.00 C ATOM 0 H PHE A 15 2.666 -7.010 0.369 1.00 0.00 H new ATOM 0 HA PHE A 15 1.133 -8.577 2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.277 -7.440 -0.337 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.752 -8.345 0.756 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.603 -7.344 2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.851 -5.081 0.133 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.209 -5.271 4.007 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.212 -3.006 1.304 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.267 -3.108 3.278 1.00 0.00 H new ATOM 261 N ARG A 16 1.335 -10.724 1.141 1.00 0.00 N ATOM 262 CA ARG A 16 1.325 -12.056 0.480 1.00 0.00 C ATOM 263 C ARG A 16 0.074 -12.280 -0.405 1.00 0.00 C ATOM 264 O ARG A 16 -0.405 -13.393 -0.599 1.00 0.00 O ATOM 265 CB ARG A 16 1.402 -13.148 1.552 1.00 0.00 C ATOM 266 CG ARG A 16 2.802 -13.730 1.766 1.00 0.00 C ATOM 267 CD ARG A 16 3.761 -12.782 2.485 1.00 0.00 C ATOM 268 NE ARG A 16 4.839 -13.604 3.056 1.00 0.00 N ATOM 269 CZ ARG A 16 5.798 -13.207 3.894 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.945 -11.943 4.270 1.00 0.00 N ATOM 271 NH2 ARG A 16 6.647 -14.100 4.378 1.00 0.00 N ATOM 0 H ARG A 16 1.103 -10.764 2.134 1.00 0.00 H new ATOM 0 HA ARG A 16 2.191 -12.100 -0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.044 -12.738 2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.724 -13.957 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.718 -14.652 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.227 -13.996 0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.166 -12.045 1.791 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.241 -12.231 3.269 1.00 0.00 H new ATOM 0 HE ARG A 16 4.855 -14.586 2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.309 -11.228 3.916 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.694 -11.686 4.913 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.564 -15.080 4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.384 -13.808 5.019 1.00 0.00 H new ATOM 285 N SER A 17 -0.412 -11.185 -0.973 1.00 0.00 N ATOM 286 CA SER A 17 -1.708 -11.116 -1.679 1.00 0.00 C ATOM 287 C SER A 17 -1.595 -10.382 -3.020 1.00 0.00 C ATOM 288 O SER A 17 -0.655 -9.627 -3.249 1.00 0.00 O ATOM 289 CB SER A 17 -2.732 -10.397 -0.803 1.00 0.00 C ATOM 290 OG SER A 17 -3.171 -11.267 0.241 1.00 0.00 O ATOM 0 H SER A 17 0.085 -10.295 -0.962 1.00 0.00 H new ATOM 0 HA SER A 17 -2.026 -12.139 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.291 -9.496 -0.377 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.582 -10.080 -1.407 1.00 0.00 H new ATOM 0 HG SER A 17 -3.826 -10.801 0.801 1.00 0.00 H new ATOM 296 N ALA A 18 -2.566 -10.669 -3.878 1.00 0.00 N ATOM 297 CA ALA A 18 -2.713 -9.994 -5.187 1.00 0.00 C ATOM 298 C ALA A 18 -4.018 -9.179 -5.254 1.00 0.00 C ATOM 299 O ALA A 18 -3.981 -7.962 -5.096 1.00 0.00 O ATOM 300 CB ALA A 18 -2.597 -11.015 -6.323 1.00 0.00 C ATOM 0 H ALA A 18 -3.280 -11.375 -3.698 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.901 -9.277 -5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.707 -10.507 -7.281 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.622 -11.499 -6.279 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.380 -11.766 -6.219 1.00 0.00 H new ATOM 306 N GLN A 19 -5.156 -9.876 -5.258 1.00 0.00 N ATOM 307 CA GLN A 19 -6.503 -9.257 -5.273 1.00 0.00 C ATOM 308 C GLN A 19 -6.715 -8.326 -4.060 1.00 0.00 C ATOM 309 O GLN A 19 -6.918 -7.127 -4.236 1.00 0.00 O ATOM 310 CB GLN A 19 -7.558 -10.367 -5.283 1.00 0.00 C ATOM 311 CG GLN A 19 -8.959 -9.830 -5.596 1.00 0.00 C ATOM 312 CD GLN A 19 -10.026 -10.836 -5.169 1.00 0.00 C ATOM 313 OE1 GLN A 19 -10.501 -10.836 -4.044 1.00 0.00 O ATOM 314 NE2 GLN A 19 -10.379 -11.754 -6.041 1.00 0.00 N ATOM 0 H GLN A 19 -5.180 -10.896 -5.251 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.597 -8.644 -6.170 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.285 -11.119 -6.023 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -7.569 -10.864 -4.313 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.116 -8.883 -5.079 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.047 -9.629 -6.664 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.978 -11.748 -6.979 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.054 -12.473 -5.780 1.00 0.00 H new ATOM 323 N ALA A 20 -6.460 -8.875 -2.870 1.00 0.00 N ATOM 324 CA ALA A 20 -6.510 -8.125 -1.599 1.00 0.00 C ATOM 325 C ALA A 20 -5.608 -6.877 -1.581 1.00 0.00 C ATOM 326 O ALA A 20 -6.059 -5.843 -1.115 1.00 0.00 O ATOM 327 CB ALA A 20 -6.169 -9.047 -0.428 1.00 0.00 C ATOM 0 H ALA A 20 -6.211 -9.857 -2.753 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.532 -7.760 -1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.209 -8.482 0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.888 -9.865 -0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.166 -9.452 -0.564 1.00 0.00 H new ATOM 333 N LEU A 21 -4.485 -6.926 -2.298 1.00 0.00 N ATOM 334 CA LEU A 21 -3.523 -5.807 -2.399 1.00 0.00 C ATOM 335 C LEU A 21 -3.980 -4.741 -3.414 1.00 0.00 C ATOM 336 O LEU A 21 -3.991 -3.561 -3.080 1.00 0.00 O ATOM 337 CB LEU A 21 -2.154 -6.368 -2.788 1.00 0.00 C ATOM 338 CG LEU A 21 -0.970 -5.434 -2.506 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.279 -6.297 -2.566 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.791 -4.312 -3.534 1.00 0.00 C ATOM 0 H LEU A 21 -4.207 -7.748 -2.834 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.463 -5.312 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.995 -7.304 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.164 -6.607 -3.851 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.150 -4.955 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.157 -5.681 -2.372 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.214 -7.084 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.363 -6.747 -3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.068 -3.700 -3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.626 -4.745 -4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.687 -3.692 -3.555 1.00 0.00 H new ATOM 352 N GLY A 22 -4.334 -5.177 -4.633 1.00 0.00 N ATOM 353 CA GLY A 22 -4.864 -4.283 -5.692 1.00 0.00 C ATOM 354 C GLY A 22 -6.077 -3.475 -5.194 1.00 0.00 C ATOM 355 O GLY A 22 -6.076 -2.246 -5.234 1.00 0.00 O ATOM 0 H GLY A 22 -4.264 -6.154 -4.918 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.080 -3.600 -6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.152 -4.876 -6.560 1.00 0.00 H new ATOM 359 N GLY A 23 -6.988 -4.209 -4.543 1.00 0.00 N ATOM 360 CA GLY A 23 -8.131 -3.611 -3.821 1.00 0.00 C ATOM 361 C GLY A 23 -7.691 -2.706 -2.655 1.00 0.00 C ATOM 362 O GLY A 23 -8.205 -1.598 -2.514 1.00 0.00 O ATOM 0 H GLY A 23 -6.959 -5.228 -4.498 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.732 -3.029 -4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.769 -4.407 -3.437 1.00 0.00 H new ATOM 366 N HIS A 24 -6.628 -3.110 -1.952 1.00 0.00 N ATOM 367 CA HIS A 24 -6.212 -2.428 -0.739 1.00 0.00 C ATOM 368 C HIS A 24 -5.596 -1.074 -1.097 1.00 0.00 C ATOM 369 O HIS A 24 -5.701 -0.118 -0.330 1.00 0.00 O ATOM 370 CB HIS A 24 -5.269 -3.309 0.083 1.00 0.00 C ATOM 371 CG HIS A 24 -4.499 -2.562 1.147 1.00 0.00 C ATOM 372 ND1 HIS A 24 -3.721 -1.445 1.065 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 -4.484 -2.952 2.476 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 -3.257 -1.167 2.276 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 -3.729 -2.100 3.152 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.045 -3.907 -2.209 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.080 -2.238 -0.108 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.849 -4.100 0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.561 -3.793 -0.590 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -5.000 -3.806 2.890 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -2.612 -0.338 2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.534 -2.135 4.153 1.00 0.00 H new ATOM 383 N MET A 25 -4.872 -1.055 -2.221 1.00 0.00 N ATOM 384 CA MET A 25 -4.304 0.141 -2.879 1.00 0.00 C ATOM 385 C MET A 25 -5.407 1.140 -3.269 1.00 0.00 C ATOM 386 O MET A 25 -5.291 2.338 -3.024 1.00 0.00 O ATOM 387 CB MET A 25 -3.569 -0.318 -4.145 1.00 0.00 C ATOM 388 CG MET A 25 -2.286 0.462 -4.462 1.00 0.00 C ATOM 389 SD MET A 25 -2.485 2.248 -4.802 1.00 0.00 S ATOM 390 CE MET A 25 -0.869 2.587 -5.468 1.00 0.00 C ATOM 0 H MET A 25 -4.652 -1.913 -2.727 1.00 0.00 H new ATOM 0 HA MET A 25 -3.626 0.641 -2.188 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.319 -1.374 -4.041 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.248 -0.233 -4.993 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.600 0.348 -3.622 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.810 0.000 -5.327 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.458 3.477 -4.991 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.212 1.738 -5.279 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.946 2.754 -6.542 1.00 0.00 H new ATOM 400 N ASN A 26 -6.498 0.612 -3.822 1.00 0.00 N ATOM 401 CA ASN A 26 -7.670 1.420 -4.206 1.00 0.00 C ATOM 402 C ASN A 26 -8.388 2.046 -2.994 1.00 0.00 C ATOM 403 O ASN A 26 -8.692 3.236 -3.032 1.00 0.00 O ATOM 404 CB ASN A 26 -8.620 0.581 -5.064 1.00 0.00 C ATOM 405 CG ASN A 26 -9.619 1.469 -5.812 1.00 0.00 C ATOM 406 OD1 ASN A 26 -10.806 1.517 -5.526 1.00 0.00 O ATOM 407 ND2 ASN A 26 -9.149 2.146 -6.837 1.00 0.00 N ATOM 0 H ASN A 26 -6.601 -0.384 -4.019 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.314 2.262 -4.799 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.045 -0.007 -5.779 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.159 -0.124 -4.431 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.777 2.718 -7.402 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.156 2.099 -7.067 1.00 0.00 H new ATOM 414 N VAL A 27 -8.453 1.300 -1.886 1.00 0.00 N ATOM 415 CA VAL A 27 -9.029 1.798 -0.617 1.00 0.00 C ATOM 416 C VAL A 27 -8.291 3.020 -0.021 1.00 0.00 C ATOM 417 O VAL A 27 -8.824 3.663 0.881 1.00 0.00 O ATOM 418 CB VAL A 27 -9.262 0.644 0.386 1.00 0.00 C ATOM 419 CG1 VAL A 27 -8.122 0.353 1.371 1.00 0.00 C ATOM 420 CG2 VAL A 27 -10.576 0.860 1.142 1.00 0.00 C ATOM 0 H VAL A 27 -8.112 0.340 -1.836 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.013 2.200 -0.859 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.307 -0.249 -0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.405 -0.475 2.020 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.221 0.089 0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.929 1.239 1.976 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.730 0.042 1.845 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.532 1.803 1.687 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.403 0.889 0.433 1.00 0.00 H new ATOM 430 N HIS A 28 -7.055 3.279 -0.472 1.00 0.00 N ATOM 431 CA HIS A 28 -6.280 4.422 -0.024 1.00 0.00 C ATOM 432 C HIS A 28 -7.040 5.713 -0.340 1.00 0.00 C ATOM 433 O HIS A 28 -7.417 6.454 0.567 1.00 0.00 O ATOM 434 CB HIS A 28 -4.875 4.400 -0.631 1.00 0.00 C ATOM 435 CG HIS A 28 -4.010 3.267 -0.130 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.015 2.566 -0.748 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 -4.124 2.740 1.144 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 -2.548 1.661 0.104 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 -3.235 1.768 1.277 1.00 0.00 N flip ATOM 0 H HIS A 28 -6.574 2.696 -1.157 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.147 4.373 1.057 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.959 4.328 -1.715 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.380 5.346 -0.412 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.686 2.713 -1.702 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.821 3.066 1.902 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.755 0.956 -0.099 1.00 0.00 H new